REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ej6_1_A DATA FIRST_RESID 36 DATA SEQUENCE EVDARQRLKE VEVDDNGQFM TTDFGGNIEE QFSLKAGGRG STLLEDFIFR DATA SEQUENCE QKLQHFDHER IPERVVHARG AGAHGIFTSY GDWSNITAAS FLGAKDKQTP DATA SEQUENCE VFVRFSTVAG SRGSADTARD VHGFATRFYT DEGNFDIVGN NIPVFFIQDA DATA SEQUENCE IRFPDLIHSV KPSPDNEVPQ AATAHDSAWD FFSSQPSALH TLFWAMSGNG DATA SEQUENCE IPRSYRHMDG FGIHTFRLVT EDGKSKLVKW HWKTKQGKAA LVWEEAQVLA DATA SEQUENCE GKNADFHRQD LWDAIESGNA PSWELAVQLI DEDKAQAYGF DLLDPTKFLP DATA SEQUENCE EEFAPLQVLG EMTLNRNPMN YFAETEQISF QPGHIVRGVD FTEDPLLQGR DATA SEQUENCE LYSYLDTQLN RHRGPNFEQL PINRPVSGVH NNHRDGQGQA WIHKNIHHYS DATA SEQUENCE PSYLNKGYPA QANQTVGRGF FTTPGRTASG VLNRELSATF DDHYTQPRLF DATA SEQUENCE FNSLTPVEQQ FVINAIRFEA SHVTNEQVKK NVLEQLNKIS NDVAKRVAVA DATA SEQUENCE LGLEAPQPDP TYYHNNVTRG VSIFNESLPT IATLRVGVLS TTKGGSLDKA DATA SEQUENCE KALKEQLEKD GLKVTVIAEY LASGVDQTYS AADATAFDAV VVAEGAERVF DATA SEQUENCE SGKGAMSPLF PAGRPSQILT DGYRWGKPVA AVGSAKKALQ SIGVEEKEAG DATA SEQUENCE VYAGAQDEVI KGVEEGLKVF KFLERFAVDG D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 36 E HA 0.000 nan 4.350 nan 0.000 0.291 36 E C 0.000 176.610 176.600 0.017 0.000 1.382 36 E CA 0.000 56.413 56.400 0.022 0.000 0.976 36 E CB 0.000 29.710 29.700 0.016 0.000 0.812 37 V N 1.005 120.933 119.914 0.022 0.000 2.953 37 V HA 0.285 4.402 4.120 -0.004 0.000 0.304 37 V C -0.138 175.962 176.094 0.010 0.000 1.073 37 V CA -0.354 61.955 62.300 0.015 0.000 1.064 37 V CB 1.486 33.321 31.823 0.020 0.000 1.047 37 V HN 0.310 nan 8.190 nan 0.000 0.478 38 D N 3.649 124.046 120.400 -0.005 0.000 2.390 38 D HA 0.237 4.875 4.640 -0.004 0.000 0.249 38 D C 0.783 177.072 176.300 -0.019 0.000 1.144 38 D CA 0.613 54.602 54.000 -0.019 0.000 0.880 38 D CB 1.873 42.651 40.800 -0.037 0.000 1.182 38 D HN 0.678 nan 8.370 nan 0.000 0.451 39 A N 5.249 128.063 122.820 -0.010 0.000 1.969 39 A HA -0.128 4.189 4.320 -0.004 0.000 0.218 39 A C 1.579 179.128 177.584 -0.058 0.000 1.169 39 A CA 0.916 52.961 52.037 0.013 0.000 0.635 39 A CB 0.006 19.058 19.000 0.086 0.000 0.810 39 A HN 0.640 nan 8.150 nan 0.000 0.445 40 R N -0.653 119.755 120.500 -0.153 0.000 2.586 40 R HA 0.130 4.467 4.340 -0.004 0.000 0.306 40 R C 1.303 177.512 176.300 -0.152 0.000 1.079 40 R CA 0.160 56.108 56.100 -0.254 0.000 1.083 40 R CB 0.024 30.077 30.300 -0.412 0.000 1.306 40 R HN 0.522 nan 8.270 nan 0.000 0.567 41 Q N 2.505 122.245 119.800 -0.101 0.000 2.084 41 Q HA -0.170 4.167 4.340 -0.004 0.000 0.202 41 Q C 2.132 178.088 176.000 -0.073 0.000 0.978 41 Q CA 1.765 57.525 55.803 -0.071 0.000 0.844 41 Q CB 0.064 28.774 28.738 -0.046 0.000 0.898 41 Q HN 0.421 nan 8.270 nan 0.000 0.426 42 R N -0.690 119.756 120.500 -0.089 0.000 2.148 42 R HA -0.071 4.267 4.340 -0.004 0.000 0.227 42 R C 1.350 177.599 176.300 -0.084 0.000 1.103 42 R CA 1.176 57.224 56.100 -0.086 0.000 0.983 42 R CB -0.382 29.854 30.300 -0.108 0.000 0.874 42 R HN 0.216 nan 8.270 nan 0.000 0.451 43 L N 1.104 122.266 121.223 -0.102 0.000 2.395 43 L HA 0.068 4.406 4.340 -0.004 0.000 0.218 43 L C 1.918 178.752 176.870 -0.060 0.000 1.130 43 L CA 1.348 56.136 54.840 -0.086 0.000 0.826 43 L CB -0.309 41.680 42.059 -0.117 0.000 0.941 43 L HN 0.007 nan 8.230 nan 0.000 0.451 44 K N 0.403 120.768 120.400 -0.058 0.000 2.152 44 K HA -0.205 4.113 4.320 -0.004 0.000 0.206 44 K C 1.993 178.577 176.600 -0.026 0.000 1.048 44 K CA 1.386 57.649 56.287 -0.040 0.000 0.933 44 K CB -0.175 32.302 32.500 -0.038 0.000 0.721 44 K HN 0.602 nan 8.250 nan 0.000 0.447 45 E N 0.132 120.316 120.200 -0.027 0.000 2.153 45 E HA -0.136 4.212 4.350 -0.004 0.000 0.194 45 E C 1.254 177.849 176.600 -0.007 0.000 0.988 45 E CA 1.511 57.901 56.400 -0.017 0.000 0.811 45 E CB -0.163 29.525 29.700 -0.020 0.000 0.746 45 E HN 0.204 nan 8.360 nan 0.000 0.466 46 V N -1.066 118.844 119.914 -0.007 0.000 3.514 46 V HA 0.196 4.314 4.120 -0.004 0.000 0.301 46 V C 0.303 176.403 176.094 0.010 0.000 1.346 46 V CA -0.388 61.916 62.300 0.006 0.000 1.156 46 V CB -0.620 31.209 31.823 0.009 0.000 1.029 46 V HN 0.030 nan 8.190 nan 0.000 0.428 47 E N 0.780 120.981 120.200 0.003 0.000 2.313 47 E HA 0.520 4.868 4.350 -0.004 0.000 0.276 47 E C -1.079 175.528 176.600 0.010 0.000 1.031 47 E CA -0.371 56.034 56.400 0.008 0.000 0.857 47 E CB 2.257 31.957 29.700 0.001 0.000 1.040 47 E HN 0.329 nan 8.360 nan 0.000 0.408 48 V N 3.150 123.073 119.914 0.016 0.000 2.407 48 V HA 0.123 4.240 4.120 -0.004 0.000 0.291 48 V C -0.502 175.598 176.094 0.010 0.000 1.018 48 V CA -0.832 61.475 62.300 0.012 0.000 0.842 48 V CB 1.645 33.476 31.823 0.013 0.000 0.996 48 V HN 0.600 nan 8.190 nan 0.000 0.426 49 D N 2.913 123.316 120.400 0.005 0.000 2.232 49 D HA 0.345 4.983 4.640 -0.004 0.000 0.242 49 D C 0.067 176.364 176.300 -0.005 0.000 1.093 49 D CA -0.280 53.721 54.000 0.001 0.000 0.845 49 D CB 1.754 42.553 40.800 -0.001 0.000 1.124 49 D HN 0.485 nan 8.370 nan 0.000 0.467 50 D N 2.115 122.510 120.400 -0.009 0.000 2.402 50 D HA 0.012 4.649 4.640 -0.004 0.000 0.216 50 D C 0.210 176.490 176.300 -0.034 0.000 1.128 50 D CA -0.160 53.828 54.000 -0.019 0.000 0.833 50 D CB -0.073 40.716 40.800 -0.018 0.000 0.971 50 D HN 0.456 nan 8.370 nan 0.000 0.503 51 N N 0.401 119.083 118.700 -0.030 0.000 2.497 51 N HA 0.181 4.919 4.740 -0.004 0.000 0.271 51 N C 1.040 176.514 175.510 -0.060 0.000 1.142 51 N CA 0.716 53.741 53.050 -0.042 0.000 0.965 51 N CB 0.676 39.147 38.487 -0.027 0.000 1.077 51 N HN 0.135 nan 8.380 nan 0.000 0.462 52 G N 1.572 110.317 108.800 -0.092 0.000 2.162 52 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.260 52 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.260 52 G C -0.091 174.701 174.900 -0.180 0.000 0.976 52 G CA 0.051 45.075 45.100 -0.127 0.000 0.655 52 G HN 0.600 nan 8.290 nan 0.000 0.533 53 Q N -0.989 118.711 119.800 -0.167 0.000 2.241 53 Q HA 0.737 5.074 4.340 -0.004 0.000 0.262 53 Q C -0.054 175.805 176.000 -0.236 0.000 1.014 53 Q CA -0.676 55.042 55.803 -0.141 0.000 0.885 53 Q CB 1.094 29.810 28.738 -0.037 0.000 1.311 53 Q HN 0.210 nan 8.270 nan 0.000 0.461 54 F N 0.275 120.218 119.950 -0.013 0.000 2.378 54 F HA 0.307 4.832 4.527 -0.004 0.000 0.325 54 F C 1.074 176.859 175.800 -0.025 0.000 1.097 54 F CA -0.701 57.291 58.000 -0.015 0.000 1.079 54 F CB 0.754 39.748 39.000 -0.011 0.000 1.240 54 F HN 0.186 nan 8.300 nan 0.000 0.519 55 M N 1.698 121.415 119.600 0.195 0.000 2.245 55 M HA 0.158 4.635 4.480 -0.004 0.000 0.344 55 M C 0.112 176.439 176.300 0.045 0.000 1.170 55 M CA 0.387 55.732 55.300 0.076 0.000 1.135 55 M CB 0.613 33.244 32.600 0.052 0.000 1.574 55 M HN 0.804 nan 8.290 nan 0.000 0.452 56 T N -0.803 113.741 114.554 -0.016 0.000 2.841 56 T HA 0.669 5.017 4.350 -0.004 0.000 0.296 56 T C 0.010 174.632 174.700 -0.132 0.000 1.166 56 T CA -0.858 61.199 62.100 -0.071 0.000 1.007 56 T CB 1.591 70.417 68.868 -0.070 0.000 1.253 56 T HN 0.699 nan 8.240 nan 0.000 0.511 57 T N -1.033 113.371 114.554 -0.251 0.000 2.810 57 T HA 0.341 4.688 4.350 -0.004 0.000 0.277 57 T C 0.404 174.937 174.700 -0.279 0.000 0.973 57 T CA -0.490 61.410 62.100 -0.332 0.000 0.949 57 T CB 0.231 68.652 68.868 -0.745 0.000 1.075 57 T HN 0.549 nan 8.240 nan 0.000 0.537 58 D N -0.112 120.202 120.400 -0.144 0.000 2.312 58 D HA 0.032 4.669 4.640 -0.004 0.000 0.211 58 D C 1.100 177.438 176.300 0.063 0.000 0.964 58 D CA 0.844 54.837 54.000 -0.011 0.000 0.877 58 D CB -0.200 40.650 40.800 0.084 0.000 0.924 58 D HN 0.728 nan 8.370 nan 0.000 0.515 59 F N -0.811 119.165 119.950 0.044 0.000 2.647 59 F HA 0.540 5.064 4.527 -0.005 0.000 0.300 59 F C 0.942 176.763 175.800 0.034 0.000 1.106 59 F CA -0.331 57.689 58.000 0.034 0.000 1.313 59 F CB 0.004 39.021 39.000 0.027 0.000 1.007 59 F HN -0.091 nan 8.300 nan 0.000 0.536 60 G N -0.042 108.615 108.800 -0.238 0.000 2.795 60 G HA2 0.378 4.335 3.960 -0.004 0.000 0.664 60 G HA3 0.378 4.335 3.960 -0.004 0.000 0.664 60 G C -0.132 174.625 174.900 -0.237 0.000 1.381 60 G CA -0.227 44.779 45.100 -0.156 0.000 0.853 60 G HN 1.993 nan 8.290 nan 0.000 0.545 61 G N -0.484 108.256 108.800 -0.100 0.000 3.322 61 G HA2 0.258 4.215 3.960 -0.004 0.000 0.686 61 G HA3 0.258 4.215 3.960 -0.004 0.000 0.686 61 G C -0.385 174.477 174.900 -0.064 0.000 1.015 61 G CA 0.352 45.417 45.100 -0.059 0.000 0.826 61 G HN 1.660 nan 8.290 nan 0.000 0.538 62 N N 0.256 118.934 118.700 -0.038 0.000 2.492 62 N HA 0.682 5.419 4.740 -0.004 0.000 0.260 62 N C 1.016 176.509 175.510 -0.028 0.000 1.215 62 N CA 0.677 53.704 53.050 -0.038 0.000 0.923 62 N CB 0.910 39.334 38.487 -0.105 0.000 1.092 62 N HN 1.086 nan 8.380 nan 0.000 0.448 63 I N -2.908 117.654 120.570 -0.013 0.000 3.279 63 I HA 0.621 4.788 4.170 -0.004 0.000 0.315 63 I C -0.983 175.141 176.117 0.011 0.000 1.225 63 I CA -1.189 60.105 61.300 -0.011 0.000 0.947 63 I CB 2.299 40.276 38.000 -0.039 0.000 1.293 63 I HN 0.418 nan 8.210 nan 0.000 0.468 64 E N 0.723 120.929 120.200 0.010 0.000 2.277 64 E HA 0.659 5.006 4.350 -0.004 0.000 0.266 64 E C -1.507 175.100 176.600 0.012 0.000 0.901 64 E CA -0.688 55.733 56.400 0.036 0.000 0.782 64 E CB 2.125 31.875 29.700 0.084 0.000 1.228 64 E HN 0.678 nan 8.360 nan 0.000 0.424 65 E N 1.225 121.430 120.200 0.007 0.000 4.170 65 E HA 0.142 4.490 4.350 -0.004 0.000 0.199 65 E C -0.329 176.239 176.600 -0.053 0.000 1.080 65 E CA -0.442 55.947 56.400 -0.019 0.000 1.446 65 E CB 0.378 30.053 29.700 -0.043 0.000 1.170 65 E HN 0.402 nan 8.360 nan 0.000 0.429 66 Q N -0.133 119.619 119.800 -0.080 0.000 2.185 66 Q HA 0.345 4.682 4.340 -0.004 0.000 0.234 66 Q C -0.653 174.984 176.000 -0.605 0.000 0.819 66 Q CA 0.293 55.900 55.803 -0.327 0.000 0.961 66 Q CB 0.996 29.489 28.738 -0.409 0.000 1.140 66 Q HN 0.302 nan 8.270 nan 0.000 0.492 67 F N 0.256 120.204 119.950 -0.003 0.000 2.547 67 F HA 0.374 4.899 4.527 -0.004 0.000 0.316 67 F C 0.305 176.095 175.800 -0.018 0.000 1.121 67 F CA -0.824 57.168 58.000 -0.012 0.000 0.911 67 F CB 1.835 40.823 39.000 -0.019 0.000 1.179 67 F HN -0.356 nan 8.300 nan 0.000 0.443 68 S N 2.560 118.331 115.700 0.119 0.000 2.580 68 S HA 0.296 4.764 4.470 -0.004 0.000 0.274 68 S C -0.555 174.050 174.600 0.008 0.000 1.329 68 S CA -0.521 57.679 58.200 -0.000 0.000 1.036 68 S CB 0.931 64.032 63.200 -0.166 0.000 0.919 68 S HN 0.490 nan 8.310 nan 0.000 0.515 69 L N 3.956 125.163 121.223 -0.026 0.000 2.385 69 L HA 0.285 4.623 4.340 -0.004 0.000 0.281 69 L C -0.271 176.578 176.870 -0.036 0.000 1.106 69 L CA 0.680 55.509 54.840 -0.017 0.000 0.856 69 L CB -0.495 41.560 42.059 -0.007 0.000 1.186 69 L HN 0.501 nan 8.230 nan 0.000 0.453 70 K N 4.146 124.530 120.400 -0.026 0.000 2.208 70 K HA 0.736 5.054 4.320 -0.004 0.000 0.247 70 K C -0.506 176.081 176.600 -0.022 0.000 0.953 70 K CA -0.696 55.573 56.287 -0.031 0.000 0.837 70 K CB 1.683 34.167 32.500 -0.026 0.000 1.131 70 K HN 0.615 nan 8.250 nan 0.000 0.431 71 A N 1.958 124.766 122.820 -0.021 0.000 2.910 71 A HA 0.595 4.913 4.320 -0.004 0.000 0.316 71 A C 0.277 177.851 177.584 -0.015 0.000 1.493 71 A CA 0.258 52.286 52.037 -0.015 0.000 1.150 71 A CB -0.916 18.077 19.000 -0.012 0.000 1.159 71 A HN 0.830 nan 8.150 nan 0.000 0.526 72 G N -0.019 108.771 108.800 -0.017 0.000 2.497 72 G HA2 0.277 4.235 3.960 -0.004 0.000 0.686 72 G HA3 0.277 4.235 3.960 -0.004 0.000 0.686 72 G C 0.779 175.666 174.900 -0.020 0.000 1.288 72 G CA -0.265 44.824 45.100 -0.018 0.000 0.899 72 G HN 1.301 nan 8.290 nan 0.000 0.608 73 G N -0.489 108.298 108.800 -0.020 0.000 2.440 73 G HA2 -0.000 3.957 3.960 -0.004 0.000 0.218 73 G HA3 -0.000 3.957 3.960 -0.004 0.000 0.218 73 G C 1.140 176.031 174.900 -0.015 0.000 1.154 73 G CA 1.436 46.523 45.100 -0.021 0.000 0.767 73 G HN 0.797 nan 8.290 nan 0.000 0.552 74 R N 0.158 120.650 120.500 -0.013 0.000 2.816 74 R HA 0.349 4.686 4.340 -0.004 0.000 0.382 74 R C 0.636 176.928 176.300 -0.013 0.000 1.140 74 R CA -0.118 55.976 56.100 -0.010 0.000 1.050 74 R CB 1.104 31.399 30.300 -0.007 0.000 1.396 74 R HN 0.269 nan 8.270 nan 0.000 0.583 75 G N -0.213 108.578 108.800 -0.016 0.000 2.531 75 G HA2 0.301 4.259 3.960 -0.004 0.000 0.313 75 G HA3 0.301 4.259 3.960 -0.004 0.000 0.313 75 G C -0.268 174.617 174.900 -0.026 0.000 1.238 75 G CA -0.414 44.675 45.100 -0.019 0.000 0.994 75 G HN 0.121 nan 8.290 nan 0.000 0.493 76 S N -0.827 114.857 115.700 -0.028 0.000 2.585 76 S HA 0.356 4.823 4.470 -0.004 0.000 0.273 76 S C 0.505 175.073 174.600 -0.053 0.000 1.339 76 S CA -0.270 57.907 58.200 -0.038 0.000 1.028 76 S CB 1.062 64.244 63.200 -0.030 0.000 0.906 76 S HN 0.573 nan 8.310 nan 0.000 0.528 77 T N 3.223 117.726 114.554 -0.085 0.000 2.851 77 T HA 0.260 4.607 4.350 -0.004 0.000 0.298 77 T C 0.294 174.941 174.700 -0.089 0.000 0.977 77 T CA -0.253 61.772 62.100 -0.124 0.000 1.126 77 T CB -0.046 68.676 68.868 -0.243 0.000 0.916 77 T HN 0.308 nan 8.240 nan 0.000 0.529 78 L N 3.583 124.767 121.223 -0.063 0.000 2.395 78 L HA 0.229 4.566 4.340 -0.004 0.000 0.269 78 L C 1.524 178.394 176.870 -0.001 0.000 1.133 78 L CA -0.636 54.192 54.840 -0.020 0.000 0.812 78 L CB 0.513 42.574 42.059 0.003 0.000 1.125 78 L HN 0.537 nan 8.230 nan 0.000 0.452 79 L N 2.193 123.431 121.223 0.025 0.000 2.201 79 L HA -0.161 4.176 4.340 -0.004 0.000 0.212 79 L C 2.264 179.190 176.870 0.094 0.000 1.105 79 L CA 1.582 56.457 54.840 0.058 0.000 0.775 79 L CB -0.540 41.550 42.059 0.052 0.000 0.913 79 L HN 0.784 nan 8.230 nan 0.000 0.440 80 E N -1.491 118.763 120.200 0.089 0.000 2.478 80 E HA -0.172 4.175 4.350 -0.004 0.000 0.198 80 E C 0.311 177.029 176.600 0.196 0.000 1.046 80 E CA 0.310 56.789 56.400 0.131 0.000 0.870 80 E CB -0.543 29.221 29.700 0.106 0.000 0.818 80 E HN 0.362 nan 8.360 nan 0.000 0.527 81 D N 1.168 121.653 120.400 0.142 0.000 2.385 81 D HA -0.077 4.561 4.640 -0.004 0.000 0.260 81 D C 0.319 176.720 176.300 0.170 0.000 1.326 81 D CA -0.372 53.695 54.000 0.113 0.000 1.023 81 D CB -0.082 40.750 40.800 0.054 0.000 1.083 81 D HN 0.344 nan 8.370 nan 0.000 0.517 82 F N 2.301 122.337 119.950 0.143 0.000 2.456 82 F HA 0.124 4.648 4.527 -0.005 0.000 0.298 82 F C 1.572 177.479 175.800 0.179 0.000 1.104 82 F CA 0.102 58.195 58.000 0.156 0.000 1.435 82 F CB -0.455 38.632 39.000 0.146 0.000 1.078 82 F HN 0.204 nan 8.300 nan 0.000 0.546 83 I N -0.340 119.872 120.570 -0.596 0.000 2.353 83 I HA -0.167 4.000 4.170 -0.004 0.000 0.248 83 I C 2.399 178.478 176.117 -0.063 0.000 1.119 83 I CA 1.187 62.258 61.300 -0.382 0.000 1.417 83 I CB -0.547 37.175 38.000 -0.462 0.000 1.078 83 I HN 0.251 nan 8.210 nan 0.000 0.421 84 F N 2.124 122.006 119.950 -0.113 0.000 2.084 84 F HA -0.157 4.368 4.527 -0.004 0.000 0.296 84 F C 2.704 178.511 175.800 0.013 0.000 1.111 84 F CA 1.607 59.582 58.000 -0.042 0.000 1.224 84 F CB -0.275 38.708 39.000 -0.028 0.000 0.991 84 F HN -0.205 nan 8.300 nan 0.000 0.471 85 R N 0.014 120.544 120.500 0.051 0.000 2.075 85 R HA -0.194 4.144 4.340 -0.004 0.000 0.232 85 R C 2.266 178.549 176.300 -0.027 0.000 1.126 85 R CA 1.717 57.806 56.100 -0.020 0.000 0.963 85 R CB -0.563 29.839 30.300 0.170 0.000 0.858 85 R HN 0.513 nan 8.270 nan 0.000 0.435 86 Q N 0.924 120.765 119.800 0.067 0.000 2.170 86 Q HA -0.163 4.174 4.340 -0.004 0.000 0.203 86 Q C 1.791 177.819 176.000 0.046 0.000 0.976 86 Q CA 1.654 57.524 55.803 0.111 0.000 0.858 86 Q CB -0.151 28.733 28.738 0.244 0.000 0.907 86 Q HN 0.156 nan 8.270 nan 0.000 0.433 87 K N -0.049 120.326 120.400 -0.042 0.000 2.031 87 K HA -0.036 4.281 4.320 -0.004 0.000 0.205 87 K C 1.889 178.444 176.600 -0.074 0.000 1.049 87 K CA 0.965 57.209 56.287 -0.072 0.000 0.939 87 K CB -0.002 32.423 32.500 -0.126 0.000 0.717 87 K HN 0.244 nan 8.250 nan 0.000 0.438 88 L N 1.352 122.431 121.223 -0.240 0.000 2.156 88 L HA -0.111 4.226 4.340 -0.004 0.000 0.208 88 L C 2.534 179.426 176.870 0.036 0.000 1.095 88 L CA 1.486 56.204 54.840 -0.203 0.000 0.770 88 L CB -0.981 40.725 42.059 -0.589 0.000 0.914 88 L HN 0.456 nan 8.230 nan 0.000 0.439 89 Q N -0.887 118.928 119.800 0.025 0.000 2.084 89 Q HA -0.251 4.086 4.340 -0.004 0.000 0.202 89 Q C 2.302 178.378 176.000 0.126 0.000 0.978 89 Q CA 1.451 57.305 55.803 0.084 0.000 0.844 89 Q CB -0.052 28.693 28.738 0.011 0.000 0.898 89 Q HN 0.471 nan 8.270 nan 0.000 0.426 90 H N -0.611 118.486 119.070 0.046 0.000 2.389 90 H HA -0.147 4.407 4.556 -0.004 0.000 0.299 90 H C 1.828 177.204 175.328 0.080 0.000 1.081 90 H CA 1.578 57.655 56.048 0.048 0.000 1.345 90 H CB -0.143 29.637 29.762 0.031 0.000 1.393 90 H HN 0.353 nan 8.280 nan 0.000 0.520 91 F N 1.878 121.887 119.950 0.098 0.000 2.113 91 F HA -0.156 4.369 4.527 -0.003 0.000 0.297 91 F C 1.986 177.788 175.800 0.002 0.000 1.103 91 F CA 1.511 59.529 58.000 0.030 0.000 1.248 91 F CB -0.226 38.767 39.000 -0.013 0.000 0.999 91 F HN 0.027 nan 8.300 nan 0.000 0.475 92 D N -0.990 119.441 120.400 0.052 0.000 2.178 92 D HA -0.171 4.467 4.640 -0.004 0.000 0.201 92 D C 1.310 177.479 176.300 -0.218 0.000 0.980 92 D CA 1.410 55.364 54.000 -0.076 0.000 0.842 92 D CB -0.546 40.321 40.800 0.112 0.000 0.948 92 D HN 0.537 nan 8.370 nan 0.000 0.472 93 H N 0.039 118.993 119.070 -0.194 0.000 2.488 93 H HA 0.199 4.752 4.556 -0.004 0.000 0.294 93 H C 0.978 176.153 175.328 -0.256 0.000 1.088 93 H CA -0.097 55.834 56.048 -0.194 0.000 1.086 93 H CB 0.627 30.292 29.762 -0.162 0.000 1.569 93 H HN 0.253 nan 8.280 nan 0.000 0.548 94 E N 0.793 120.849 120.200 -0.240 0.000 2.106 94 E HA -0.043 4.304 4.350 -0.004 0.000 0.192 94 E C 0.575 177.026 176.600 -0.249 0.000 0.984 94 E CA 0.489 56.709 56.400 -0.300 0.000 0.806 94 E CB 0.427 29.913 29.700 -0.357 0.000 0.750 94 E HN 0.220 nan 8.360 nan 0.000 0.458 95 R N 1.336 121.730 120.500 -0.177 0.000 2.441 95 R HA 0.299 4.637 4.340 -0.004 0.000 0.284 95 R C 0.493 176.805 176.300 0.019 0.000 1.070 95 R CA -0.104 55.960 56.100 -0.060 0.000 1.047 95 R CB 0.546 30.792 30.300 -0.090 0.000 1.016 95 R HN 0.189 nan 8.270 nan 0.000 0.477 96 I N -0.852 119.786 120.570 0.114 0.000 2.910 96 I HA 0.586 4.753 4.170 -0.004 0.000 0.310 96 I C -2.237 173.880 176.117 -0.001 0.000 1.043 96 I CA -3.007 58.326 61.300 0.055 0.000 1.053 96 I CB 1.801 39.841 38.000 0.066 0.000 1.242 96 I HN 0.241 nan 8.210 nan 0.000 0.452 97 P HA 0.113 nan 4.420 nan 0.000 0.268 97 P C -0.850 176.409 177.300 -0.067 0.000 1.204 97 P CA -0.084 62.981 63.100 -0.058 0.000 0.768 97 P CB 0.445 32.100 31.700 -0.076 0.000 0.842 98 E N 2.778 122.955 120.200 -0.038 0.000 2.391 98 E HA 0.153 4.500 4.350 -0.004 0.000 0.255 98 E C -0.468 176.104 176.600 -0.046 0.000 1.187 98 E CA -0.776 55.608 56.400 -0.027 0.000 0.941 98 E CB 0.574 30.276 29.700 0.003 0.000 1.010 98 E HN 0.266 nan 8.360 nan 0.000 0.458 99 R N 0.704 121.186 120.500 -0.031 0.000 2.570 99 R HA -0.009 4.328 4.340 -0.004 0.000 0.277 99 R C 1.047 177.344 176.300 -0.007 0.000 1.039 99 R CA 0.006 56.087 56.100 -0.031 0.000 1.065 99 R CB 0.846 31.151 30.300 0.008 0.000 0.964 99 R HN 0.550 nan 8.270 nan 0.000 0.428 100 V N 3.937 123.840 119.914 -0.018 0.000 2.392 100 V HA -0.124 3.993 4.120 -0.004 0.000 0.249 100 V C 0.549 176.675 176.094 0.053 0.000 1.059 100 V CA 1.812 64.119 62.300 0.012 0.000 1.051 100 V CB 0.213 32.046 31.823 0.016 0.000 0.658 100 V HN 0.545 nan 8.190 nan 0.000 0.455 101 V N -3.912 116.063 119.914 0.102 0.000 3.007 101 V HA 0.588 4.706 4.120 -0.004 0.000 0.311 101 V C -0.045 176.194 176.094 0.241 0.000 1.120 101 V CA -0.729 61.665 62.300 0.157 0.000 0.980 101 V CB 1.492 33.499 31.823 0.307 0.000 1.033 101 V HN 0.502 nan 8.190 nan 0.000 0.429 102 H N 0.862 119.976 119.070 0.073 0.000 2.819 102 H HA -0.197 4.356 4.556 -0.006 0.000 0.315 102 H C 1.345 176.705 175.328 0.053 0.000 1.242 102 H CA 0.694 56.782 56.048 0.067 0.000 1.157 102 H CB -1.115 28.681 29.762 0.058 0.000 1.451 102 H HN 1.206 nan 8.280 nan 0.000 0.430 103 A N 0.852 123.737 122.820 0.108 0.000 1.897 103 A HA -0.064 4.254 4.320 -0.004 0.000 0.215 103 A C 1.676 179.331 177.584 0.117 0.000 1.181 103 A CA 1.135 53.226 52.037 0.089 0.000 0.620 103 A CB 0.050 19.081 19.000 0.051 0.000 0.821 103 A HN 0.267 nan 8.150 nan 0.000 0.443 104 R N 0.298 120.870 120.500 0.119 0.000 2.216 104 R HA 0.505 4.842 4.340 -0.004 0.000 0.332 104 R C -0.006 176.419 176.300 0.208 0.000 1.056 104 R CA 0.780 56.971 56.100 0.152 0.000 0.901 104 R CB 0.112 30.489 30.300 0.128 0.000 1.039 104 R HN 0.429 nan 8.270 nan 0.000 0.456 105 G N 0.941 109.890 108.800 0.247 0.000 2.548 105 G HA2 0.723 4.680 3.960 -0.004 0.000 0.301 105 G HA3 0.723 4.680 3.960 -0.004 0.000 0.301 105 G C -1.851 173.246 174.900 0.329 0.000 1.349 105 G CA -0.163 45.087 45.100 0.251 0.000 0.792 105 G HN 0.774 nan 8.290 nan 0.000 0.481 106 A N -1.706 121.250 122.820 0.228 0.000 2.605 106 A HA 1.009 5.327 4.320 -0.004 0.000 0.294 106 A C -0.184 177.461 177.584 0.102 0.000 1.062 106 A CA 0.326 52.556 52.037 0.322 0.000 0.682 106 A CB 1.487 20.773 19.000 0.477 0.000 1.278 106 A HN 2.361 nan 8.150 nan 0.000 0.410 107 G N -1.119 107.737 108.800 0.093 0.000 2.721 107 G HA2 1.041 4.998 3.960 -0.004 0.000 0.296 107 G HA3 1.041 4.998 3.960 -0.004 0.000 0.296 107 G C -0.784 173.974 174.900 -0.237 0.000 1.383 107 G CA 0.164 45.123 45.100 -0.234 0.000 0.788 107 G HN 2.319 nan 8.290 nan 0.000 0.500 108 A N -0.784 121.629 122.820 -0.678 0.000 2.608 108 A HA 0.727 5.044 4.320 -0.004 0.000 0.292 108 A C -1.029 176.215 177.584 -0.566 0.000 1.066 108 A CA -0.743 51.071 52.037 -0.371 0.000 0.676 108 A CB 0.670 19.614 19.000 -0.093 0.000 1.277 108 A HN 0.774 nan 8.150 nan 0.000 0.413 109 H N -0.271 118.713 119.070 -0.144 0.000 2.547 109 H HA 0.635 5.189 4.556 -0.004 0.000 0.362 109 H C 0.667 175.975 175.328 -0.034 0.000 1.181 109 H CA 0.776 56.824 56.048 0.000 0.000 1.376 109 H CB 1.698 31.531 29.762 0.117 0.000 1.488 109 H HN 1.106 nan 8.280 nan 0.000 0.583 110 G N 0.297 109.173 108.800 0.127 0.000 2.561 110 G HA2 0.393 4.351 3.960 -0.004 0.000 0.310 110 G HA3 0.393 4.351 3.960 -0.004 0.000 0.310 110 G C -1.768 173.212 174.900 0.132 0.000 1.292 110 G CA -0.511 44.647 45.100 0.096 0.000 0.811 110 G HN 0.392 nan 8.290 nan 0.000 0.482 111 I N 0.539 121.198 120.570 0.149 0.000 2.534 111 I HA 0.375 4.543 4.170 -0.004 0.000 0.288 111 I C -1.374 174.905 176.117 0.270 0.000 1.077 111 I CA -0.688 60.729 61.300 0.196 0.000 1.051 111 I CB 1.594 39.680 38.000 0.143 0.000 1.234 111 I HN 0.506 nan 8.210 nan 0.000 0.425 112 F N 5.769 125.855 119.950 0.226 0.000 2.404 112 F HA 0.548 5.073 4.527 -0.003 0.000 0.345 112 F C -0.012 175.945 175.800 0.262 0.000 1.110 112 F CA 0.149 58.338 58.000 0.315 0.000 1.130 112 F CB 1.187 40.516 39.000 0.548 0.000 1.129 112 F HN 0.390 nan 8.300 nan 0.000 0.500 113 T N 4.929 119.105 114.554 -0.631 0.000 2.786 113 T HA 0.230 4.577 4.350 -0.004 0.000 0.283 113 T C -0.517 173.676 174.700 -0.846 0.000 0.992 113 T CA -0.575 61.237 62.100 -0.480 0.000 0.954 113 T CB 1.176 69.936 68.868 -0.180 0.000 0.934 113 T HN 0.632 nan 8.240 nan 0.000 0.440 114 S N 1.963 117.411 115.700 -0.420 0.000 2.545 114 S HA 0.243 4.711 4.470 -0.004 0.000 0.275 114 S C 0.398 175.043 174.600 0.075 0.000 1.299 114 S CA -0.466 57.665 58.200 -0.114 0.000 1.048 114 S CB 0.180 63.520 63.200 0.234 0.000 0.938 114 S HN 0.603 nan 8.310 nan 0.000 0.496 115 Y N 3.461 123.891 120.300 0.216 0.000 2.546 115 Y HA 0.330 4.877 4.550 -0.004 0.000 0.287 115 Y C 1.490 177.409 175.900 0.032 0.000 1.158 115 Y CA 0.195 58.390 58.100 0.158 0.000 1.307 115 Y CB -0.324 38.279 38.460 0.238 0.000 1.036 115 Y HN 0.804 nan 8.280 nan 0.000 0.532 116 G N -1.394 107.429 108.800 0.038 0.000 2.428 116 G HA2 0.152 4.109 3.960 -0.004 0.000 0.304 116 G HA3 0.152 4.109 3.960 -0.004 0.000 0.304 116 G C -1.948 172.490 174.900 -0.770 0.000 1.303 116 G CA -0.873 43.941 45.100 -0.476 0.000 0.825 116 G HN -0.173 nan 8.290 nan 0.000 0.484 117 D N -0.142 119.827 120.400 -0.718 0.000 2.339 117 D HA 0.302 4.940 4.640 -0.004 0.000 0.241 117 D C -0.378 175.563 176.300 -0.598 0.000 1.183 117 D CA -0.474 53.232 54.000 -0.490 0.000 0.859 117 D CB 0.547 41.187 40.800 -0.267 0.000 1.067 117 D HN 0.356 nan 8.370 nan 0.000 0.484 118 W N 2.754 124.027 121.300 -0.044 0.000 2.817 118 W HA 0.123 4.780 4.660 -0.004 0.000 0.433 118 W C 1.887 178.366 176.519 -0.068 0.000 0.838 118 W CA -0.475 56.836 57.345 -0.057 0.000 2.356 118 W CB 0.025 29.438 29.460 -0.079 0.000 1.216 118 W HN 0.379 nan 8.180 nan 0.000 0.793 119 S N 0.209 115.946 115.700 0.063 0.000 2.423 119 S HA -0.264 4.203 4.470 -0.004 0.000 0.231 119 S C 1.859 176.484 174.600 0.042 0.000 1.014 119 S CA 1.468 59.688 58.200 0.033 0.000 0.965 119 S CB -0.505 62.693 63.200 -0.003 0.000 0.785 119 S HN 0.456 nan 8.310 nan 0.000 0.495 120 N N 3.251 121.985 118.700 0.057 0.000 2.289 120 N HA -0.115 4.622 4.740 -0.004 0.000 0.184 120 N C 1.699 177.246 175.510 0.062 0.000 1.016 120 N CA 1.740 54.823 53.050 0.055 0.000 0.872 120 N CB -0.709 37.814 38.487 0.060 0.000 0.973 120 N HN 0.822 nan 8.380 nan 0.000 0.433 121 I N -4.738 115.884 120.570 0.086 0.000 3.718 121 I HA 0.318 4.485 4.170 -0.004 0.000 0.297 121 I C 0.448 176.564 176.117 -0.000 0.000 1.220 121 I CA 0.012 61.335 61.300 0.039 0.000 1.381 121 I CB 0.546 38.565 38.000 0.031 0.000 1.238 121 I HN -0.030 nan 8.210 nan 0.000 0.448 122 T N 0.227 114.787 114.554 0.011 0.000 2.900 122 T HA 0.701 5.048 4.350 -0.004 0.000 0.303 122 T C 0.077 174.759 174.700 -0.030 0.000 1.142 122 T CA -0.043 62.033 62.100 -0.039 0.000 1.007 122 T CB 1.998 70.813 68.868 -0.088 0.000 1.156 122 T HN 0.203 nan 8.240 nan 0.000 0.490 123 A N 2.301 125.092 122.820 -0.049 0.000 2.307 123 A HA 0.689 5.006 4.320 -0.004 0.000 0.218 123 A C 1.221 178.770 177.584 -0.057 0.000 1.228 123 A CA 0.344 52.366 52.037 -0.025 0.000 0.857 123 A CB -0.647 18.366 19.000 0.021 0.000 0.897 123 A HN 1.178 nan 8.150 nan 0.000 0.495 124 A N -0.063 122.681 122.820 -0.127 0.000 2.546 124 A HA 0.344 4.661 4.320 -0.004 0.000 0.243 124 A C 1.469 178.973 177.584 -0.132 0.000 1.063 124 A CA 0.621 52.554 52.037 -0.174 0.000 0.757 124 A CB 0.141 18.915 19.000 -0.376 0.000 0.991 124 A HN 0.420 nan 8.150 nan 0.000 0.503 125 S N 1.559 117.260 115.700 0.002 0.000 2.371 125 S HA -0.134 4.333 4.470 -0.004 0.000 0.224 125 S C 1.579 176.233 174.600 0.090 0.000 1.029 125 S CA 1.841 60.076 58.200 0.058 0.000 0.978 125 S CB -0.575 62.691 63.200 0.109 0.000 0.833 125 S HN 1.017 nan 8.310 nan 0.000 0.466 126 F N 0.712 120.670 119.950 0.014 0.000 2.451 126 F HA 0.274 4.799 4.527 -0.004 0.000 0.299 126 F C 1.064 176.967 175.800 0.172 0.000 1.101 126 F CA 0.572 58.623 58.000 0.085 0.000 1.436 126 F CB -0.282 38.735 39.000 0.027 0.000 1.074 126 F HN 0.080 nan 8.300 nan 0.000 0.553 127 L N 0.919 121.811 121.223 -0.551 0.000 2.928 127 L HA 0.395 4.732 4.340 -0.004 0.000 0.246 127 L C 1.816 178.711 176.870 0.042 0.000 1.239 127 L CA 0.137 54.861 54.840 -0.192 0.000 1.035 127 L CB 0.236 42.047 42.059 -0.413 0.000 1.360 127 L HN 0.356 nan 8.230 nan 0.000 0.529 128 G N -0.291 108.510 108.800 0.000 0.000 3.088 128 G HA2 0.520 4.477 3.960 -0.004 0.000 0.217 128 G HA3 0.520 4.477 3.960 -0.004 0.000 0.217 128 G C 0.365 175.251 174.900 -0.023 0.000 1.159 128 G CA 0.683 45.780 45.100 -0.005 0.000 0.760 128 G HN 0.350 nan 8.290 nan 0.000 0.550 129 A N -0.393 122.418 122.820 -0.016 0.000 2.608 129 A HA 0.661 4.978 4.320 -0.004 0.000 0.292 129 A C -0.808 176.756 177.584 -0.033 0.000 1.066 129 A CA -0.783 51.230 52.037 -0.040 0.000 0.676 129 A CB 1.057 20.055 19.000 -0.002 0.000 1.277 129 A HN 0.082 nan 8.150 nan 0.000 0.413 130 K N 0.997 121.362 120.400 -0.059 0.000 2.350 130 K HA 0.335 4.653 4.320 -0.004 0.000 0.279 130 K C -0.640 175.974 176.600 0.023 0.000 1.027 130 K CA 0.448 56.719 56.287 -0.026 0.000 0.969 130 K CB 0.143 32.611 32.500 -0.052 0.000 0.954 130 K HN 0.602 nan 8.250 nan 0.000 0.474 131 D N 1.511 121.947 120.400 0.059 0.000 2.945 131 D HA -0.185 4.452 4.640 -0.004 0.000 0.225 131 D C -0.673 175.664 176.300 0.060 0.000 1.158 131 D CA 0.981 55.018 54.000 0.061 0.000 0.805 131 D CB -0.707 40.124 40.800 0.051 0.000 1.098 131 D HN 0.569 nan 8.370 nan 0.000 0.426 132 K N 1.050 121.495 120.400 0.075 0.000 2.312 132 K HA 0.188 4.505 4.320 -0.004 0.000 0.287 132 K C 0.182 176.872 176.600 0.150 0.000 1.062 132 K CA -0.079 56.275 56.287 0.112 0.000 0.934 132 K CB 0.656 33.235 32.500 0.133 0.000 1.027 132 K HN 0.039 nan 8.250 nan 0.000 0.478 133 Q N 2.178 122.068 119.800 0.151 0.000 2.241 133 Q HA 0.270 4.608 4.340 -0.004 0.000 0.254 133 Q C -0.934 175.218 176.000 0.252 0.000 0.917 133 Q CA -0.481 55.430 55.803 0.181 0.000 0.919 133 Q CB 2.147 30.961 28.738 0.127 0.000 1.237 133 Q HN 0.520 nan 8.270 nan 0.000 0.434 134 T N 3.412 118.175 114.554 0.348 0.000 2.928 134 T HA 0.377 4.724 4.350 -0.004 0.000 0.296 134 T C -2.600 172.305 174.700 0.342 0.000 1.000 134 T CA -1.495 60.822 62.100 0.362 0.000 0.989 134 T CB 1.638 70.785 68.868 0.465 0.000 1.005 134 T HN 0.300 nan 8.240 nan 0.000 0.442 135 P HA 0.308 nan 4.420 nan 0.000 0.269 135 P C -0.770 176.738 177.300 0.346 0.000 1.209 135 P CA -0.383 62.866 63.100 0.248 0.000 0.776 135 P CB 0.500 32.283 31.700 0.138 0.000 0.876 136 V N -0.525 119.549 119.914 0.267 0.000 3.114 136 V HA 0.711 4.828 4.120 -0.004 0.000 0.308 136 V C -1.406 174.782 176.094 0.157 0.000 1.168 136 V CA -0.978 61.402 62.300 0.134 0.000 1.015 136 V CB 2.250 33.978 31.823 -0.159 0.000 1.050 136 V HN 0.361 nan 8.190 nan 0.000 0.433 137 F N 2.115 122.008 119.950 -0.095 0.000 2.547 137 F HA 0.861 5.385 4.527 -0.005 0.000 0.316 137 F C -0.874 174.769 175.800 -0.261 0.000 1.121 137 F CA -0.579 57.290 58.000 -0.219 0.000 0.911 137 F CB 2.134 40.996 39.000 -0.230 0.000 1.179 137 F HN 0.537 nan 8.300 nan 0.000 0.443 138 V N 6.410 125.804 119.914 -0.867 0.000 2.487 138 V HA 0.544 4.662 4.120 -0.004 0.000 0.298 138 V C -0.709 174.735 176.094 -1.083 0.000 1.028 138 V CA -0.838 60.912 62.300 -0.918 0.000 0.860 138 V CB 1.843 32.990 31.823 -1.127 0.000 0.991 138 V HN 0.740 nan 8.190 nan 0.000 0.427 139 R N 3.658 123.625 120.500 -0.889 0.000 2.393 139 R HA 0.633 4.970 4.340 -0.004 0.000 0.315 139 R C -1.528 174.202 176.300 -0.950 0.000 0.952 139 R CA -0.426 55.266 56.100 -0.679 0.000 0.842 139 R CB 1.036 31.262 30.300 -0.124 0.000 1.163 139 R HN 0.548 nan 8.270 nan 0.000 0.450 140 F N 1.789 121.334 119.950 -0.676 0.000 2.403 140 F HA 0.539 5.063 4.527 -0.004 0.000 0.326 140 F C 0.598 176.118 175.800 -0.467 0.000 1.081 140 F CA -0.176 57.345 58.000 -0.798 0.000 1.041 140 F CB 1.975 40.050 39.000 -1.542 0.000 1.234 140 F HN 0.605 nan 8.300 nan 0.000 0.503 141 S N -1.347 114.380 115.700 0.045 0.000 2.615 141 S HA 0.595 5.062 4.470 -0.004 0.000 0.268 141 S C -0.623 174.184 174.600 0.345 0.000 1.146 141 S CA -0.740 57.605 58.200 0.242 0.000 0.818 141 S CB 1.161 64.517 63.200 0.260 0.000 1.111 141 S HN 0.780 nan 8.310 nan 0.000 0.465 142 T N -1.386 113.299 114.554 0.219 0.000 2.924 142 T HA 0.731 5.078 4.350 -0.004 0.000 0.301 142 T C 0.856 175.404 174.700 -0.253 0.000 1.120 142 T CA 0.104 62.190 62.100 -0.022 0.000 0.940 142 T CB 0.174 69.031 68.868 -0.019 0.000 1.591 142 T HN 0.747 nan 8.240 nan 0.000 0.578 143 V N -0.281 119.445 119.914 -0.313 0.000 3.134 143 V HA 0.365 4.482 4.120 -0.004 0.000 0.222 143 V C 2.847 178.823 176.094 -0.196 0.000 1.247 143 V CA 0.617 62.638 62.300 -0.465 0.000 1.281 143 V CB -0.981 30.678 31.823 -0.273 0.000 1.169 143 V HN 0.988 nan 8.190 nan 0.000 0.512 144 A N 0.678 123.433 122.820 -0.108 0.000 1.930 144 A HA 0.279 4.596 4.320 -0.004 0.000 0.215 144 A C 1.579 179.141 177.584 -0.038 0.000 1.176 144 A CA 1.190 53.188 52.037 -0.064 0.000 0.632 144 A CB -0.971 18.007 19.000 -0.036 0.000 0.819 144 A HN 0.588 nan 8.150 nan 0.000 0.445 145 G N -0.100 108.688 108.800 -0.020 0.000 2.483 145 G HA2 0.420 4.377 3.960 -0.004 0.000 0.248 145 G HA3 0.420 4.377 3.960 -0.004 0.000 0.248 145 G C 0.146 175.050 174.900 0.007 0.000 1.248 145 G CA 0.145 45.246 45.100 0.002 0.000 0.838 145 G HN 0.281 nan 8.290 nan 0.000 0.566 146 S N 0.026 115.730 115.700 0.007 0.000 2.641 146 S HA 0.161 4.628 4.470 -0.004 0.000 0.261 146 S C 1.848 176.466 174.600 0.031 0.000 1.257 146 S CA -0.609 57.598 58.200 0.012 0.000 0.983 146 S CB 1.031 64.230 63.200 -0.001 0.000 0.990 146 S HN 0.634 nan 8.310 nan 0.000 0.572 147 R N 0.508 121.029 120.500 0.036 0.000 2.139 147 R HA -0.132 4.205 4.340 -0.004 0.000 0.243 147 R C 1.841 178.169 176.300 0.045 0.000 1.145 147 R CA 1.383 57.517 56.100 0.056 0.000 0.976 147 R CB -0.610 29.726 30.300 0.059 0.000 0.866 147 R HN 0.739 nan 8.270 nan 0.000 0.449 148 G N 0.108 108.923 108.800 0.025 0.000 3.189 148 G HA2 -0.013 3.945 3.960 -0.004 0.000 0.225 148 G HA3 -0.013 3.945 3.960 -0.004 0.000 0.225 148 G C 0.164 175.073 174.900 0.015 0.000 1.159 148 G CA -0.128 44.980 45.100 0.013 0.000 0.763 148 G HN 0.291 nan 8.290 nan 0.000 0.549 149 S N -0.102 115.614 115.700 0.027 0.000 2.608 149 S HA 0.670 5.137 4.470 -0.004 0.000 0.261 149 S C 0.508 175.127 174.600 0.033 0.000 1.314 149 S CA -0.107 58.109 58.200 0.027 0.000 0.992 149 S CB 1.611 64.831 63.200 0.034 0.000 0.935 149 S HN 0.569 nan 8.310 nan 0.000 0.564 150 A N 0.597 123.432 122.820 0.023 0.000 2.371 150 A HA 0.338 4.655 4.320 -0.004 0.000 0.257 150 A C 0.809 178.412 177.584 0.032 0.000 1.089 150 A CA -0.587 51.453 52.037 0.006 0.000 0.794 150 A CB -0.113 18.872 19.000 -0.026 0.000 1.029 150 A HN 0.885 nan 8.150 nan 0.000 0.488 151 D N 0.890 121.288 120.400 -0.003 0.000 2.183 151 D HA -0.094 4.544 4.640 -0.004 0.000 0.203 151 D C 1.644 177.921 176.300 -0.038 0.000 0.969 151 D CA 2.168 56.168 54.000 -0.001 0.000 0.842 151 D CB -0.163 40.519 40.800 -0.196 0.000 0.957 151 D HN 0.708 nan 8.370 nan 0.000 0.484 152 T N -1.384 113.090 114.554 -0.133 0.000 3.312 152 T HA 0.519 4.866 4.350 -0.004 0.000 0.251 152 T C 0.513 175.236 174.700 0.038 0.000 1.012 152 T CA -0.558 61.490 62.100 -0.088 0.000 0.925 152 T CB -0.023 68.693 68.868 -0.253 0.000 1.049 152 T HN 0.028 nan 8.240 nan 0.000 0.583 153 A N 1.521 124.411 122.820 0.116 0.000 2.340 153 A HA 0.562 4.880 4.320 -0.004 0.000 0.268 153 A C 0.547 178.294 177.584 0.272 0.000 1.100 153 A CA -0.903 51.248 52.037 0.190 0.000 0.803 153 A CB 0.299 19.382 19.000 0.138 0.000 1.043 153 A HN 0.590 nan 8.150 nan 0.000 0.488 154 R N 1.476 122.188 120.500 0.353 0.000 2.351 154 R HA 0.296 4.634 4.340 -0.004 0.000 0.318 154 R C -1.303 175.081 176.300 0.139 0.000 1.055 154 R CA 0.261 56.511 56.100 0.250 0.000 0.968 154 R CB 0.101 30.454 30.300 0.087 0.000 0.974 154 R HN 0.838 nan 8.270 nan 0.000 0.439 155 D N 2.289 122.746 120.400 0.094 0.000 2.694 155 D HA 0.117 4.755 4.640 -0.004 0.000 0.260 155 D C -1.157 175.100 176.300 -0.073 0.000 1.250 155 D CA -0.476 53.514 54.000 -0.017 0.000 0.763 155 D CB 1.852 42.587 40.800 -0.108 0.000 1.311 155 D HN 0.172 nan 8.370 nan 0.000 0.420 156 V N 2.409 122.326 119.914 0.004 0.000 2.715 156 V HA 0.208 4.325 4.120 -0.004 0.000 0.299 156 V C 0.155 176.231 176.094 -0.031 0.000 1.054 156 V CA 0.100 62.449 62.300 0.082 0.000 1.077 156 V CB 0.766 32.691 31.823 0.169 0.000 0.972 156 V HN 0.427 nan 8.190 nan 0.000 0.484 157 H N 2.457 121.676 119.070 0.249 0.000 2.466 157 H HA 0.425 4.979 4.556 -0.003 0.000 0.338 157 H C 0.424 175.944 175.328 0.319 0.000 1.091 157 H CA -0.195 56.024 56.048 0.285 0.000 1.207 157 H CB 1.975 31.911 29.762 0.289 0.000 1.466 157 H HN 0.826 nan 8.280 nan 0.000 0.493 158 G N 1.413 110.479 108.800 0.444 0.000 2.503 158 G HA2 0.301 4.259 3.960 -0.004 0.000 0.257 158 G HA3 0.301 4.259 3.960 -0.004 0.000 0.257 158 G C -0.929 174.033 174.900 0.105 0.000 1.214 158 G CA -0.298 44.959 45.100 0.261 0.000 0.839 158 G HN 0.603 nan 8.290 nan 0.000 0.559 159 F N 1.866 121.700 119.950 -0.194 0.000 2.931 159 F HA 0.513 5.037 4.527 -0.005 0.000 0.375 159 F C 0.295 175.743 175.800 -0.587 0.000 1.243 159 F CA -0.896 56.870 58.000 -0.389 0.000 1.206 159 F CB 0.832 39.705 39.000 -0.212 0.000 1.643 159 F HN 0.669 nan 8.300 nan 0.000 0.593 160 A N 2.726 125.171 122.820 -0.626 0.000 2.274 160 A HA 0.750 5.067 4.320 -0.004 0.000 0.309 160 A C -0.400 176.626 177.584 -0.930 0.000 1.226 160 A CA -0.207 51.267 52.037 -0.938 0.000 0.853 160 A CB 0.745 18.750 19.000 -1.659 0.000 1.146 160 A HN 0.463 nan 8.150 nan 0.000 0.518 161 T N 2.298 116.472 114.554 -0.633 0.000 2.879 161 T HA 0.508 4.855 4.350 -0.004 0.000 0.290 161 T C -0.196 174.256 174.700 -0.413 0.000 0.993 161 T CA -0.489 61.288 62.100 -0.539 0.000 0.975 161 T CB 1.171 69.683 68.868 -0.592 0.000 0.981 161 T HN 0.765 nan 8.240 nan 0.000 0.439 162 R N 2.342 122.657 120.500 -0.310 0.000 2.532 162 R HA 0.614 4.951 4.340 -0.004 0.000 0.295 162 R C -1.500 174.348 176.300 -0.754 0.000 0.968 162 R CA -0.661 55.175 56.100 -0.440 0.000 0.916 162 R CB 0.668 30.693 30.300 -0.458 0.000 1.124 162 R HN 0.494 nan 8.270 nan 0.000 0.463 163 F N 4.276 123.953 119.950 -0.456 0.000 2.347 163 F HA 0.306 4.830 4.527 -0.005 0.000 0.366 163 F C -0.643 174.946 175.800 -0.351 0.000 1.107 163 F CA -0.657 57.103 58.000 -0.400 0.000 1.058 163 F CB 1.113 39.713 39.000 -0.667 0.000 1.236 163 F HN 0.501 nan 8.300 nan 0.000 0.456 164 Y N 1.862 122.177 120.300 0.025 0.000 2.603 164 Y HA 0.126 4.674 4.550 -0.004 0.000 0.341 164 Y C 1.302 177.240 175.900 0.062 0.000 1.272 164 Y CA -0.734 57.377 58.100 0.019 0.000 1.891 164 Y CB -0.817 37.651 38.460 0.012 0.000 1.910 164 Y HN 0.499 nan 8.280 nan 0.000 0.432 165 T N -3.473 111.163 114.554 0.137 0.000 2.849 165 T HA 0.027 4.374 4.350 -0.004 0.000 0.284 165 T C 1.032 175.816 174.700 0.140 0.000 1.004 165 T CA -0.627 61.563 62.100 0.151 0.000 1.021 165 T CB 1.066 70.008 68.868 0.124 0.000 1.013 165 T HN 0.544 nan 8.240 nan 0.000 0.527 166 D N -0.612 119.873 120.400 0.142 0.000 2.363 166 D HA -0.044 4.593 4.640 -0.004 0.000 0.226 166 D C 0.566 176.923 176.300 0.095 0.000 1.020 166 D CA 0.367 54.433 54.000 0.110 0.000 0.892 166 D CB -0.174 40.688 40.800 0.103 0.000 0.900 166 D HN 0.847 nan 8.370 nan 0.000 0.531 167 E N 0.336 120.596 120.200 0.100 0.000 3.385 167 E HA 0.479 4.826 4.350 -0.004 0.000 0.206 167 E C 0.145 176.794 176.600 0.081 0.000 0.997 167 E CA -0.380 56.073 56.400 0.090 0.000 1.278 167 E CB 0.674 30.429 29.700 0.092 0.000 1.165 167 E HN 0.317 nan 8.360 nan 0.000 0.452 168 G N 1.512 110.352 108.800 0.067 0.000 2.663 168 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.686 168 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.686 168 G C -0.755 174.152 174.900 0.012 0.000 1.288 168 G CA -1.137 43.985 45.100 0.037 0.000 0.836 168 G HN 0.173 nan 8.290 nan 0.000 0.584 169 N N -0.368 118.288 118.700 -0.073 0.000 2.497 169 N HA 0.523 5.260 4.740 -0.004 0.000 0.268 169 N C -0.683 174.795 175.510 -0.053 0.000 1.171 169 N CA 0.106 53.047 53.050 -0.182 0.000 0.948 169 N CB 0.921 39.159 38.487 -0.415 0.000 1.069 169 N HN 0.540 nan 8.380 nan 0.000 0.460 170 F N 2.198 122.025 119.950 -0.205 0.000 2.460 170 F HA 0.353 4.877 4.527 -0.004 0.000 0.341 170 F C -0.910 174.833 175.800 -0.095 0.000 1.130 170 F CA -1.164 56.752 58.000 -0.140 0.000 0.962 170 F CB 0.916 39.783 39.000 -0.222 0.000 1.171 170 F HN 0.252 nan 8.300 nan 0.000 0.436 171 D N 6.808 126.846 120.400 -0.603 0.000 2.278 171 D HA 0.415 5.053 4.640 -0.004 0.000 0.245 171 D C -0.307 175.485 176.300 -0.846 0.000 1.052 171 D CA 0.081 53.773 54.000 -0.513 0.000 0.834 171 D CB 2.302 43.055 40.800 -0.080 0.000 1.194 171 D HN 0.458 nan 8.370 nan 0.000 0.481 172 I N 2.204 122.367 120.570 -0.679 0.000 2.442 172 I HA 0.133 4.300 4.170 -0.004 0.000 0.279 172 I C -0.399 175.496 176.117 -0.370 0.000 1.081 172 I CA -0.741 60.204 61.300 -0.592 0.000 1.197 172 I CB 1.068 38.712 38.000 -0.594 0.000 1.394 172 I HN -0.040 nan 8.210 nan 0.000 0.488 173 V N 5.461 125.180 119.914 -0.325 0.000 2.405 173 V HA 0.518 4.635 4.120 -0.004 0.000 0.264 173 V C 0.855 176.832 176.094 -0.196 0.000 1.048 173 V CA -0.012 62.097 62.300 -0.317 0.000 0.966 173 V CB 0.484 32.114 31.823 -0.323 0.000 1.015 173 V HN 0.823 nan 8.190 nan 0.000 0.477 174 G N 4.136 112.837 108.800 -0.165 0.000 2.949 174 G HA2 0.651 4.608 3.960 -0.004 0.000 0.285 174 G HA3 0.651 4.608 3.960 -0.004 0.000 0.285 174 G C -1.200 173.719 174.900 0.031 0.000 1.395 174 G CA -0.707 44.362 45.100 -0.051 0.000 0.901 174 G HN 0.505 nan 8.290 nan 0.000 0.519 175 N N -0.655 118.116 118.700 0.117 0.000 2.577 175 N HA 0.262 4.999 4.740 -0.004 0.000 0.285 175 N C 0.616 176.316 175.510 0.317 0.000 1.309 175 N CA -0.798 52.389 53.050 0.228 0.000 0.798 175 N CB 1.477 40.090 38.487 0.211 0.000 1.463 175 N HN 0.563 nan 8.380 nan 0.000 0.518 176 N N 0.133 119.058 118.700 0.375 0.000 2.461 176 N HA 0.052 4.789 4.740 -0.004 0.000 0.188 176 N C -0.379 175.360 175.510 0.382 0.000 1.134 176 N CA 0.430 53.739 53.050 0.431 0.000 0.878 176 N CB 0.518 39.254 38.487 0.414 0.000 0.972 176 N HN 0.477 nan 8.380 nan 0.000 0.456 177 I N 1.419 122.051 120.570 0.102 0.000 2.433 177 I HA 0.262 4.429 4.170 -0.004 0.000 0.292 177 I C -1.601 174.043 176.117 -0.788 0.000 1.001 177 I CA -2.412 58.600 61.300 -0.480 0.000 1.119 177 I CB 2.665 40.405 38.000 -0.433 0.000 1.289 177 I HN -0.249 nan 8.210 nan 0.000 0.438 178 P HA -0.039 nan 4.420 nan 0.000 0.233 178 P C 0.111 176.976 177.300 -0.725 0.000 1.167 178 P CA 0.768 63.079 63.100 -1.316 0.000 0.770 178 P CB 0.127 30.807 31.700 -1.701 0.000 0.837 179 V N -4.143 115.293 119.914 -0.796 0.000 2.864 179 V HA 0.680 4.797 4.120 -0.004 0.000 0.314 179 V C -0.796 175.080 176.094 -0.364 0.000 1.073 179 V CA -1.392 60.613 62.300 -0.490 0.000 0.956 179 V CB 2.075 33.557 31.823 -0.568 0.000 1.023 179 V HN -0.178 nan 8.190 nan 0.000 0.435 180 F N 1.610 121.363 119.950 -0.329 0.000 2.541 180 F HA 0.691 5.214 4.527 -0.007 0.000 0.331 180 F C 0.806 176.512 175.800 -0.157 0.000 1.057 180 F CA -1.283 56.569 58.000 -0.246 0.000 0.975 180 F CB 1.955 40.922 39.000 -0.056 0.000 1.246 180 F HN 0.562 nan 8.300 nan 0.000 0.484 181 F N 2.322 121.885 119.950 -0.645 0.000 2.046 181 F HA -0.114 4.410 4.527 -0.004 0.000 0.297 181 F C 1.078 176.882 175.800 0.007 0.000 1.123 181 F CA 1.543 59.364 58.000 -0.299 0.000 1.199 181 F CB -0.463 38.326 39.000 -0.351 0.000 0.972 181 F HN 0.193 nan 8.300 nan 0.000 0.474 182 I N -2.047 118.761 120.570 0.397 0.000 2.793 182 I HA 0.310 4.478 4.170 -0.004 0.000 0.313 182 I C 0.452 176.800 176.117 0.385 0.000 0.998 182 I CA -0.747 60.785 61.300 0.386 0.000 1.140 182 I CB 1.448 39.709 38.000 0.435 0.000 1.327 182 I HN 0.059 nan 8.210 nan 0.000 0.491 183 Q N 0.308 120.291 119.800 0.305 0.000 2.396 183 Q HA 0.166 4.503 4.340 -0.004 0.000 0.220 183 Q C -0.308 175.852 176.000 0.266 0.000 0.900 183 Q CA 0.369 56.372 55.803 0.334 0.000 0.925 183 Q CB 0.564 29.542 28.738 0.400 0.000 1.065 183 Q HN 0.651 nan 8.270 nan 0.000 0.535 184 D N -1.064 119.459 120.400 0.205 0.000 2.350 184 D HA 0.344 4.981 4.640 -0.004 0.000 0.245 184 D C -0.197 176.206 176.300 0.171 0.000 1.036 184 D CA -0.242 53.839 54.000 0.134 0.000 0.848 184 D CB 1.933 42.776 40.800 0.071 0.000 1.307 184 D HN 0.036 nan 8.370 nan 0.000 0.469 185 A N 3.731 126.622 122.820 0.119 0.000 2.119 185 A HA -0.051 4.267 4.320 -0.004 0.000 0.217 185 A C 2.081 179.752 177.584 0.145 0.000 1.153 185 A CA 0.382 52.495 52.037 0.127 0.000 0.692 185 A CB -0.382 18.639 19.000 0.035 0.000 0.799 185 A HN 0.726 nan 8.150 nan 0.000 0.458 186 I N -0.744 119.885 120.570 0.098 0.000 2.756 186 I HA -0.148 4.020 4.170 -0.004 0.000 0.262 186 I C 1.746 177.926 176.117 0.104 0.000 1.225 186 I CA 0.780 62.126 61.300 0.077 0.000 1.472 186 I CB -0.022 37.996 38.000 0.031 0.000 1.094 186 I HN 0.268 nan 8.210 nan 0.000 0.454 187 R N -0.669 119.923 120.500 0.154 0.000 2.334 187 R HA 0.003 4.341 4.340 -0.004 0.000 0.220 187 R C 1.608 178.013 176.300 0.176 0.000 0.917 187 R CA 0.084 56.281 56.100 0.162 0.000 1.073 187 R CB -0.120 30.305 30.300 0.208 0.000 1.056 187 R HN 0.269 nan 8.270 nan 0.000 0.506 188 F N 2.927 122.915 119.950 0.062 0.000 2.146 188 F HA 0.009 4.530 4.527 -0.010 0.000 0.298 188 F C -0.899 174.861 175.800 -0.067 0.000 1.096 188 F CA 0.654 58.692 58.000 0.063 0.000 1.275 188 F CB -0.501 38.559 39.000 0.099 0.000 1.008 188 F HN -0.072 nan 8.300 nan 0.000 0.480 189 P HA -0.136 nan 4.420 nan 0.000 0.218 189 P C 1.130 178.055 177.300 -0.625 0.000 1.149 189 P CA 1.746 64.602 63.100 -0.408 0.000 0.817 189 P CB -0.069 31.427 31.700 -0.340 0.000 0.785 190 D N -0.711 119.445 120.400 -0.407 0.000 2.117 190 D HA -0.123 4.514 4.640 -0.004 0.000 0.198 190 D C 1.903 177.725 176.300 -0.797 0.000 0.982 190 D CA 0.928 54.692 54.000 -0.395 0.000 0.828 190 D CB -0.548 40.207 40.800 -0.075 0.000 0.967 190 D HN 0.090 nan 8.370 nan 0.000 0.464 191 L N 1.049 121.746 121.223 -0.876 0.000 2.027 191 L HA -0.130 4.207 4.340 -0.004 0.000 0.206 191 L C 2.044 178.380 176.870 -0.891 0.000 1.074 191 L CA 1.386 55.496 54.840 -1.217 0.000 0.745 191 L CB -0.435 41.246 42.059 -0.630 0.000 0.898 191 L HN -0.086 nan 8.230 nan 0.000 0.433 192 I N -0.676 119.479 120.570 -0.691 0.000 2.286 192 I HA -0.256 3.911 4.170 -0.004 0.000 0.245 192 I C 2.578 178.547 176.117 -0.247 0.000 1.104 192 I CA 1.396 62.412 61.300 -0.474 0.000 1.397 192 I CB -1.576 36.143 38.000 -0.470 0.000 1.072 192 I HN 0.450 nan 8.210 nan 0.000 0.417 193 H N 0.773 119.619 119.070 -0.372 0.000 2.390 193 H HA -0.150 4.404 4.556 -0.003 0.000 0.298 193 H C 2.472 177.644 175.328 -0.259 0.000 1.106 193 H CA 1.696 57.589 56.048 -0.258 0.000 1.297 193 H CB 0.244 29.880 29.762 -0.210 0.000 1.375 193 H HN 0.394 nan 8.280 nan 0.000 0.509 194 S N 0.758 116.290 115.700 -0.280 0.000 2.387 194 S HA -0.114 4.354 4.470 -0.004 0.000 0.226 194 S C 2.343 176.762 174.600 -0.300 0.000 1.026 194 S CA 1.194 59.195 58.200 -0.332 0.000 0.972 194 S CB -0.792 62.063 63.200 -0.575 0.000 0.814 194 S HN 0.352 nan 8.310 nan 0.000 0.477 195 V N -1.342 118.360 119.914 -0.353 0.000 2.649 195 V HA 0.235 4.353 4.120 -0.004 0.000 0.248 195 V C 0.918 177.017 176.094 0.009 0.000 1.054 195 V CA 0.242 62.410 62.300 -0.219 0.000 1.073 195 V CB -0.775 30.866 31.823 -0.302 0.000 0.699 195 V HN 0.139 nan 8.190 nan 0.000 0.463 196 K N 1.463 121.824 120.400 -0.065 0.000 2.230 196 K HA 0.296 4.613 4.320 -0.004 0.000 0.253 196 K C -2.321 174.244 176.600 -0.058 0.000 1.008 196 K CA -1.625 54.625 56.287 -0.060 0.000 0.910 196 K CB -0.207 32.231 32.500 -0.102 0.000 0.994 196 K HN 0.259 nan 8.250 nan 0.000 0.495 197 P HA -0.031 nan 4.420 nan 0.000 0.268 197 P C -0.287 176.925 177.300 -0.147 0.000 1.208 197 P CA 0.027 63.008 63.100 -0.199 0.000 0.777 197 P CB 0.456 32.067 31.700 -0.148 0.000 0.875 198 S N 3.228 118.836 115.700 -0.153 0.000 2.546 198 S HA 0.069 4.537 4.470 -0.004 0.000 0.290 198 S C -1.124 173.428 174.600 -0.080 0.000 1.290 198 S CA -1.010 57.145 58.200 -0.075 0.000 1.069 198 S CB -0.336 62.837 63.200 -0.045 0.000 0.846 198 S HN 0.318 nan 8.310 nan 0.000 0.495 199 P HA -0.091 nan 4.420 nan 0.000 0.223 199 P C 0.761 178.023 177.300 -0.063 0.000 1.151 199 P CA 0.921 63.968 63.100 -0.088 0.000 0.787 199 P CB -0.058 31.582 31.700 -0.101 0.000 0.788 200 D N 1.101 121.473 120.400 -0.047 0.000 2.123 200 D HA -0.144 4.493 4.640 -0.004 0.000 0.200 200 D C 1.206 177.486 176.300 -0.035 0.000 0.976 200 D CA 1.329 55.309 54.000 -0.035 0.000 0.831 200 D CB -1.208 39.578 40.800 -0.023 0.000 0.974 200 D HN 0.238 nan 8.370 nan 0.000 0.469 201 N N -0.431 118.245 118.700 -0.040 0.000 2.166 201 N HA -0.014 4.723 4.740 -0.004 0.000 0.213 201 N C -0.186 175.295 175.510 -0.048 0.000 1.222 201 N CA 0.252 53.279 53.050 -0.037 0.000 0.900 201 N CB -0.162 38.307 38.487 -0.030 0.000 1.055 201 N HN 0.292 nan 8.380 nan 0.000 0.515 202 E N -0.110 120.052 120.200 -0.064 0.000 2.252 202 E HA -0.159 4.188 4.350 -0.004 0.000 0.218 202 E C -1.492 175.058 176.600 -0.083 0.000 1.253 202 E CA 0.107 56.462 56.400 -0.076 0.000 0.705 202 E CB -1.100 28.562 29.700 -0.063 0.000 1.172 202 E HN 0.205 nan 8.360 nan 0.000 0.369 203 V N 1.432 121.282 119.914 -0.107 0.000 2.841 203 V HA 0.605 4.722 4.120 -0.004 0.000 0.310 203 V C -2.172 173.775 176.094 -0.245 0.000 1.090 203 V CA -1.227 61.000 62.300 -0.122 0.000 0.930 203 V CB 2.120 33.901 31.823 -0.070 0.000 1.014 203 V HN 0.191 nan 8.190 nan 0.000 0.425 204 P HA 0.418 nan 4.420 nan 0.000 0.285 204 P C -1.510 175.712 177.300 -0.131 0.000 1.280 204 P CA -0.834 62.167 63.100 -0.164 0.000 0.862 204 P CB 1.324 32.960 31.700 -0.107 0.000 1.153 205 Q N 1.620 121.390 119.800 -0.049 0.000 2.267 205 Q HA 0.484 4.821 4.340 -0.004 0.000 0.255 205 Q C 0.098 176.106 176.000 0.014 0.000 0.923 205 Q CA 0.118 55.906 55.803 -0.024 0.000 0.925 205 Q CB -0.262 28.470 28.738 -0.010 0.000 1.195 205 Q HN 0.672 nan 8.270 nan 0.000 0.417 206 A N 2.534 125.363 122.820 0.015 0.000 2.610 206 A HA 0.124 4.442 4.320 -0.004 0.000 0.299 206 A C -0.241 177.397 177.584 0.090 0.000 1.487 206 A CA 1.028 53.092 52.037 0.044 0.000 0.743 206 A CB -1.901 17.129 19.000 0.049 0.000 1.070 206 A HN 1.429 nan 8.150 nan 0.000 0.439 207 A N -1.074 121.807 122.820 0.101 0.000 2.566 207 A HA 0.820 5.138 4.320 -0.004 0.000 0.297 207 A C 0.628 178.360 177.584 0.247 0.000 1.059 207 A CA 0.580 52.719 52.037 0.170 0.000 0.691 207 A CB 0.414 19.524 19.000 0.184 0.000 1.282 207 A HN 1.685 nan 8.150 nan 0.000 0.401 208 T N -1.130 113.565 114.554 0.234 0.000 3.086 208 T HA 0.410 4.757 4.350 -0.004 0.000 0.250 208 T C 0.813 175.693 174.700 0.301 0.000 1.074 208 T CA 0.841 63.056 62.100 0.192 0.000 0.988 208 T CB 0.012 68.951 68.868 0.117 0.000 0.988 208 T HN 1.619 nan 8.240 nan 0.000 0.530 209 A N 2.376 125.426 122.820 0.382 0.000 3.063 209 A HA 0.557 4.874 4.320 -0.004 0.000 0.263 209 A C 0.052 177.837 177.584 0.334 0.000 1.736 209 A CA -0.678 51.538 52.037 0.300 0.000 1.408 209 A CB -1.309 17.647 19.000 -0.074 0.000 1.108 209 A HN 0.948 nan 8.150 nan 0.000 0.621 210 H N -3.521 115.702 119.070 0.255 0.000 2.967 210 H HA 0.470 5.023 4.556 -0.005 0.000 0.318 210 H C -0.228 175.221 175.328 0.202 0.000 1.375 210 H CA -0.762 55.387 56.048 0.169 0.000 1.132 210 H CB 0.177 29.993 29.762 0.091 0.000 1.848 210 H HN 0.064 nan 8.280 nan 0.000 0.524 211 D N 0.348 120.851 120.400 0.172 0.000 2.116 211 D HA -0.238 4.399 4.640 -0.004 0.000 0.193 211 D C 2.105 178.425 176.300 0.033 0.000 0.998 211 D CA 2.956 57.017 54.000 0.101 0.000 0.836 211 D CB -0.203 40.652 40.800 0.091 0.000 0.951 211 D HN 0.575 nan 8.370 nan 0.000 0.449 212 S N 0.096 115.785 115.700 -0.017 0.000 2.383 212 S HA -0.036 4.432 4.470 -0.004 0.000 0.227 212 S C 2.124 176.565 174.600 -0.265 0.000 1.026 212 S CA 1.001 59.152 58.200 -0.082 0.000 0.981 212 S CB -0.427 62.769 63.200 -0.006 0.000 0.818 212 S HN 0.270 nan 8.310 nan 0.000 0.472 213 A N 1.082 123.580 122.820 -0.537 0.000 1.858 213 A HA 0.024 4.342 4.320 -0.004 0.000 0.216 213 A C 1.887 178.922 177.584 -0.915 0.000 1.190 213 A CA 1.261 52.804 52.037 -0.823 0.000 0.617 213 A CB -1.345 17.151 19.000 -0.841 0.000 0.827 213 A HN 0.739 nan 8.150 nan 0.000 0.443 214 W N -0.145 120.958 121.300 -0.329 0.000 2.595 214 W HA 0.027 4.685 4.660 -0.003 0.000 0.257 214 W C 1.780 178.280 176.519 -0.031 0.000 1.267 214 W CA 0.807 58.147 57.345 -0.008 0.000 1.300 214 W CB -0.136 29.375 29.460 0.086 0.000 1.120 214 W HN 0.498 nan 8.180 nan 0.000 0.618 215 D N -0.392 120.057 120.400 0.080 0.000 2.117 215 D HA -0.238 4.400 4.640 -0.004 0.000 0.198 215 D C 1.853 178.153 176.300 -0.000 0.000 0.982 215 D CA 1.157 55.187 54.000 0.051 0.000 0.828 215 D CB -0.424 40.395 40.800 0.031 0.000 0.967 215 D HN 0.101 nan 8.370 nan 0.000 0.464 216 F N -0.225 119.560 119.950 -0.275 0.000 2.146 216 F HA -0.068 4.453 4.527 -0.009 0.000 0.298 216 F C 1.752 177.424 175.800 -0.212 0.000 1.096 216 F CA 1.074 58.888 58.000 -0.310 0.000 1.275 216 F CB -0.284 38.418 39.000 -0.498 0.000 1.008 216 F HN -0.114 nan 8.300 nan 0.000 0.480 217 F N 0.657 120.572 119.950 -0.057 0.000 2.171 217 F HA -0.170 4.355 4.527 -0.003 0.000 0.300 217 F C 2.936 178.678 175.800 -0.097 0.000 1.090 217 F CA 1.219 59.142 58.000 -0.128 0.000 1.293 217 F CB -1.676 37.213 39.000 -0.186 0.000 1.013 217 F HN 0.099 nan 8.300 nan 0.000 0.486 218 S N -1.306 114.491 115.700 0.162 0.000 2.371 218 S HA -0.110 4.358 4.470 -0.004 0.000 0.224 218 S C 2.065 176.670 174.600 0.009 0.000 1.029 218 S CA 1.142 59.416 58.200 0.123 0.000 0.978 218 S CB -0.838 62.459 63.200 0.163 0.000 0.833 218 S HN 0.225 nan 8.310 nan 0.000 0.466 219 S N 0.894 116.549 115.700 -0.075 0.000 2.428 219 S HA 0.085 4.552 4.470 -0.004 0.000 0.230 219 S C 0.935 175.391 174.600 -0.242 0.000 1.014 219 S CA 0.802 58.924 58.200 -0.131 0.000 0.957 219 S CB -0.193 62.928 63.200 -0.133 0.000 0.784 219 S HN 0.590 nan 8.310 nan 0.000 0.499 220 Q N 0.541 120.100 119.800 -0.402 0.000 2.700 220 Q HA 0.337 4.675 4.340 -0.004 0.000 0.249 220 Q C -2.397 173.399 176.000 -0.341 0.000 1.033 220 Q CA -2.332 53.181 55.803 -0.482 0.000 0.804 220 Q CB 1.243 29.410 28.738 -0.952 0.000 1.164 220 Q HN -0.014 nan 8.270 nan 0.000 0.500 221 P HA -0.181 nan 4.420 nan 0.000 0.221 221 P C 0.909 177.942 177.300 -0.445 0.000 1.145 221 P CA 1.358 64.273 63.100 -0.308 0.000 0.795 221 P CB 0.261 31.791 31.700 -0.283 0.000 0.775 222 S N -0.315 115.026 115.700 -0.599 0.000 2.419 222 S HA -0.162 4.306 4.470 -0.004 0.000 0.235 222 S C 2.018 176.568 174.600 -0.084 0.000 1.019 222 S CA 1.183 59.162 58.200 -0.368 0.000 0.982 222 S CB -1.353 61.694 63.200 -0.255 0.000 0.789 222 S HN 0.154 nan 8.310 nan 0.000 0.490 223 A N 1.506 124.325 122.820 -0.003 0.000 2.119 223 A HA 0.302 4.619 4.320 -0.004 0.000 0.217 223 A C 2.142 179.788 177.584 0.102 0.000 1.153 223 A CA 0.679 52.855 52.037 0.232 0.000 0.692 223 A CB -0.725 18.565 19.000 0.482 0.000 0.799 223 A HN 0.553 nan 8.150 nan 0.000 0.458 224 L N -1.506 119.718 121.223 0.002 0.000 2.079 224 L HA -0.255 4.082 4.340 -0.004 0.000 0.210 224 L C 2.554 179.459 176.870 0.058 0.000 1.081 224 L CA 1.845 56.692 54.840 0.012 0.000 0.752 224 L CB -0.679 41.359 42.059 -0.034 0.000 0.896 224 L HN 0.655 nan 8.230 nan 0.000 0.433 225 H N -0.426 118.573 119.070 -0.118 0.000 2.299 225 H HA -0.156 4.397 4.556 -0.005 0.000 0.302 225 H C 2.123 177.435 175.328 -0.027 0.000 1.078 225 H CA 1.632 57.628 56.048 -0.087 0.000 1.323 225 H CB 0.358 30.064 29.762 -0.092 0.000 1.381 225 H HN 0.221 nan 8.280 nan 0.000 0.498 226 T N 1.570 115.966 114.554 -0.263 0.000 2.833 226 T HA -0.125 4.223 4.350 -0.004 0.000 0.269 226 T C 2.148 176.640 174.700 -0.347 0.000 1.054 226 T CA 0.757 62.513 62.100 -0.573 0.000 1.135 226 T CB -0.240 67.835 68.868 -1.321 0.000 0.869 226 T HN 0.268 nan 8.240 nan 0.000 0.466 227 L N -0.227 120.889 121.223 -0.178 0.000 2.012 227 L HA -0.097 4.241 4.340 -0.004 0.000 0.210 227 L C 2.182 179.092 176.870 0.067 0.000 1.073 227 L CA 1.659 56.419 54.840 -0.134 0.000 0.748 227 L CB -0.344 41.520 42.059 -0.324 0.000 0.891 227 L HN 0.266 nan 8.230 nan 0.000 0.431 228 F N -1.386 118.549 119.950 -0.024 0.000 2.126 228 F HA -0.299 4.225 4.527 -0.005 0.000 0.299 228 F C 2.064 177.871 175.800 0.012 0.000 1.096 228 F CA 1.507 59.565 58.000 0.096 0.000 1.255 228 F CB -0.380 38.759 39.000 0.233 0.000 0.997 228 F HN 0.157 nan 8.300 nan 0.000 0.479 229 W N -0.188 120.966 121.300 -0.243 0.000 2.358 229 W HA -0.148 4.509 4.660 -0.004 0.000 0.303 229 W C 2.549 179.027 176.519 -0.069 0.000 1.208 229 W CA 1.506 58.633 57.345 -0.363 0.000 1.274 229 W CB -0.930 28.191 29.460 -0.566 0.000 1.138 229 W HN -0.096 nan 8.180 nan 0.000 0.515 230 A N -0.788 122.114 122.820 0.135 0.000 2.015 230 A HA -0.141 4.177 4.320 -0.004 0.000 0.219 230 A C 1.893 179.536 177.584 0.098 0.000 1.163 230 A CA 1.300 53.404 52.037 0.113 0.000 0.646 230 A CB -0.483 18.556 19.000 0.065 0.000 0.806 230 A HN 0.109 nan 8.150 nan 0.000 0.448 231 M N 0.446 120.090 119.600 0.073 0.000 2.506 231 M HA 0.033 4.511 4.480 -0.004 0.000 0.260 231 M C 1.465 177.820 176.300 0.093 0.000 1.104 231 M CA 0.805 56.130 55.300 0.042 0.000 1.112 231 M CB -1.108 31.483 32.600 -0.016 0.000 1.401 231 M HN 0.562 nan 8.290 nan 0.000 0.473 232 S N -0.335 115.471 115.700 0.177 0.000 2.607 232 S HA 0.432 4.899 4.470 -0.004 0.000 0.272 232 S C 1.502 176.244 174.600 0.236 0.000 1.166 232 S CA -0.042 58.298 58.200 0.233 0.000 1.021 232 S CB 0.214 63.620 63.200 0.343 0.000 1.113 232 S HN 0.328 nan 8.310 nan 0.000 0.531 233 G N 0.526 109.503 108.800 0.296 0.000 2.470 233 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.220 233 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.220 233 G C 1.030 176.060 174.900 0.218 0.000 1.121 233 G CA 0.672 45.941 45.100 0.282 0.000 0.766 233 G HN 0.712 nan 8.290 nan 0.000 0.553 234 N N 0.817 119.682 118.700 0.274 0.000 2.364 234 N HA -0.015 4.722 4.740 -0.004 0.000 0.183 234 N C 2.222 177.931 175.510 0.333 0.000 1.022 234 N CA 1.084 54.320 53.050 0.310 0.000 0.883 234 N CB -0.353 38.399 38.487 0.442 0.000 0.965 234 N HN 0.293 nan 8.380 nan 0.000 0.438 235 G N 0.568 109.548 108.800 0.301 0.000 2.421 235 G HA2 -0.033 3.924 3.960 -0.004 0.000 0.217 235 G HA3 -0.033 3.924 3.960 -0.004 0.000 0.217 235 G C 0.668 175.807 174.900 0.398 0.000 1.143 235 G CA 0.417 45.708 45.100 0.318 0.000 0.784 235 G HN 0.457 nan 8.290 nan 0.000 0.541 236 I N -1.246 119.499 120.570 0.291 0.000 2.925 236 I HA 0.380 4.547 4.170 -0.004 0.000 0.296 236 I C -2.838 173.373 176.117 0.156 0.000 1.413 236 I CA -2.622 58.835 61.300 0.261 0.000 0.932 236 I CB 1.844 39.982 38.000 0.231 0.000 1.873 236 I HN -0.201 nan 8.210 nan 0.000 0.619 237 P HA 0.163 nan 4.420 nan 0.000 0.274 237 P C 0.538 177.835 177.300 -0.005 0.000 1.237 237 P CA -0.319 62.755 63.100 -0.043 0.000 0.793 237 P CB 1.565 33.151 31.700 -0.189 0.000 0.977 238 R N 2.166 122.630 120.500 -0.059 0.000 2.080 238 R HA -0.076 4.262 4.340 -0.004 0.000 0.236 238 R C 0.705 177.002 176.300 -0.004 0.000 1.137 238 R CA 2.264 58.371 56.100 0.012 0.000 0.943 238 R CB -0.823 29.320 30.300 -0.261 0.000 0.846 238 R HN 0.733 nan 8.270 nan 0.000 0.431 239 S N -3.801 111.737 115.700 -0.271 0.000 2.672 239 S HA 0.250 4.718 4.470 -0.004 0.000 0.271 239 S C 0.210 174.483 174.600 -0.545 0.000 1.171 239 S CA -0.660 57.205 58.200 -0.558 0.000 0.817 239 S CB -0.066 63.003 63.200 -0.219 0.000 1.150 239 S HN 0.073 nan 8.310 nan 0.000 0.478 240 Y N 1.094 121.044 120.300 -0.583 0.000 2.274 240 Y HA 0.088 4.636 4.550 -0.004 0.000 0.290 240 Y C 2.621 178.201 175.900 -0.533 0.000 1.145 240 Y CA 1.174 58.794 58.100 -0.800 0.000 1.203 240 Y CB -0.666 36.987 38.460 -1.344 0.000 0.984 240 Y HN 0.563 nan 8.280 nan 0.000 0.533 241 R N -0.740 119.661 120.500 -0.166 0.000 2.148 241 R HA -0.090 4.248 4.340 -0.004 0.000 0.227 241 R C 0.135 176.241 176.300 -0.323 0.000 1.103 241 R CA 1.137 57.127 56.100 -0.184 0.000 0.983 241 R CB -0.423 29.671 30.300 -0.343 0.000 0.874 241 R HN 0.443 nan 8.270 nan 0.000 0.451 242 H N -0.299 118.689 119.070 -0.137 0.000 2.540 242 H HA 0.322 4.875 4.556 -0.005 0.000 0.264 242 H C -0.361 174.948 175.328 -0.032 0.000 1.427 242 H CA 0.065 56.036 56.048 -0.128 0.000 1.103 242 H CB -0.011 29.616 29.762 -0.226 0.000 1.572 242 H HN -0.057 nan 8.280 nan 0.000 0.511 243 M N 0.278 120.001 119.600 0.205 0.000 2.457 243 M HA 0.264 4.741 4.480 -0.004 0.000 0.300 243 M C -0.889 175.689 176.300 0.463 0.000 1.141 243 M CA -0.981 54.492 55.300 0.288 0.000 0.901 243 M CB 2.461 35.216 32.600 0.258 0.000 1.687 243 M HN 0.108 nan 8.290 nan 0.000 0.449 244 D N 1.085 121.682 120.400 0.327 0.000 2.354 244 D HA 0.614 5.252 4.640 -0.004 0.000 0.247 244 D C -0.054 176.227 176.300 -0.031 0.000 1.138 244 D CA 0.228 54.324 54.000 0.159 0.000 0.958 244 D CB 1.376 42.194 40.800 0.030 0.000 1.144 244 D HN 0.766 nan 8.370 nan 0.000 0.458 245 G N -0.214 108.260 108.800 -0.545 0.000 2.571 245 G HA2 0.621 4.579 3.960 -0.004 0.000 0.304 245 G HA3 0.621 4.579 3.960 -0.004 0.000 0.304 245 G C -1.509 172.844 174.900 -0.912 0.000 1.314 245 G CA -0.580 44.059 45.100 -0.769 0.000 0.975 245 G HN 0.242 nan 8.290 nan 0.000 0.485 246 F N 0.266 120.114 119.950 -0.170 0.000 2.561 246 F HA 0.481 5.005 4.527 -0.005 0.000 0.313 246 F C 1.135 176.859 175.800 -0.127 0.000 1.126 246 F CA -0.601 57.270 58.000 -0.215 0.000 0.918 246 F CB 2.676 41.505 39.000 -0.284 0.000 1.199 246 F HN 0.597 nan 8.300 nan 0.000 0.444 247 G N 1.583 110.456 108.800 0.123 0.000 2.534 247 G HA2 0.046 4.004 3.960 -0.004 0.000 0.217 247 G HA3 0.046 4.004 3.960 -0.004 0.000 0.217 247 G C 1.264 176.253 174.900 0.149 0.000 1.128 247 G CA 0.909 46.144 45.100 0.225 0.000 0.784 247 G HN 0.829 nan 8.290 nan 0.000 0.542 248 I N -1.222 119.366 120.570 0.031 0.000 4.608 248 I HA -0.333 3.835 4.170 -0.004 0.000 0.051 248 I C 0.598 176.638 176.117 -0.128 0.000 0.619 248 I CA 1.560 62.773 61.300 -0.146 0.000 0.844 248 I CB -1.300 36.507 38.000 -0.322 0.000 0.772 248 I HN 0.254 nan 8.210 nan 0.000 0.161 249 H N 2.422 121.490 119.070 -0.004 0.000 2.771 249 H HA 0.198 4.751 4.556 -0.005 0.000 0.364 249 H C 0.125 175.333 175.328 -0.200 0.000 1.133 249 H CA 0.646 56.574 56.048 -0.201 0.000 1.423 249 H CB 0.315 29.748 29.762 -0.550 0.000 1.425 249 H HN 0.207 nan 8.280 nan 0.000 0.606 250 T N 4.274 118.791 114.554 -0.062 0.000 2.761 250 T HA 0.227 4.574 4.350 -0.004 0.000 0.296 250 T C 0.240 174.823 174.700 -0.195 0.000 0.934 250 T CA -0.048 62.021 62.100 -0.052 0.000 1.091 250 T CB -0.270 68.599 68.868 0.002 0.000 0.896 250 T HN 0.209 nan 8.240 nan 0.000 0.515 251 F N 1.481 121.470 119.950 0.065 0.000 2.525 251 F HA 0.624 5.148 4.527 -0.004 0.000 0.346 251 F C 1.087 176.884 175.800 -0.005 0.000 1.072 251 F CA -1.283 56.771 58.000 0.090 0.000 1.033 251 F CB 1.237 40.357 39.000 0.199 0.000 1.324 251 F HN 0.185 nan 8.300 nan 0.000 0.491 252 R N 0.728 121.367 120.500 0.231 0.000 2.562 252 R HA 0.621 4.958 4.340 -0.004 0.000 0.298 252 R C -1.604 174.699 176.300 0.005 0.000 0.961 252 R CA -0.809 55.328 56.100 0.062 0.000 0.881 252 R CB 1.677 31.995 30.300 0.030 0.000 1.159 252 R HN 0.474 nan 8.270 nan 0.000 0.450 253 L N 3.436 124.623 121.223 -0.061 0.000 2.287 253 L HA 0.487 4.825 4.340 -0.004 0.000 0.287 253 L C -0.715 176.102 176.870 -0.088 0.000 1.022 253 L CA -0.925 53.860 54.840 -0.091 0.000 0.814 253 L CB 1.792 43.773 42.059 -0.130 0.000 1.217 253 L HN 0.273 nan 8.230 nan 0.000 0.420 254 V N 1.589 121.430 119.914 -0.121 0.000 2.513 254 V HA 0.498 4.616 4.120 -0.004 0.000 0.299 254 V C 0.484 176.550 176.094 -0.047 0.000 1.035 254 V CA -0.602 61.632 62.300 -0.110 0.000 0.889 254 V CB 1.945 33.612 31.823 -0.261 0.000 0.988 254 V HN 0.864 nan 8.190 nan 0.000 0.440 255 T N 0.252 114.821 114.554 0.025 0.000 2.884 255 T HA 0.354 4.702 4.350 -0.004 0.000 0.277 255 T C 0.937 175.713 174.700 0.126 0.000 0.976 255 T CA -0.516 61.616 62.100 0.052 0.000 0.956 255 T CB 1.203 70.092 68.868 0.034 0.000 1.113 255 T HN 0.543 nan 8.240 nan 0.000 0.554 256 E N 1.273 121.520 120.200 0.078 0.000 2.058 256 E HA -0.144 4.204 4.350 -0.004 0.000 0.194 256 E C 1.522 178.122 176.600 0.001 0.000 0.997 256 E CA 1.737 58.169 56.400 0.054 0.000 0.801 256 E CB -0.415 29.291 29.700 0.010 0.000 0.746 256 E HN 0.882 nan 8.360 nan 0.000 0.450 257 D N -0.971 119.431 120.400 0.003 0.000 2.323 257 D HA 0.069 4.706 4.640 -0.004 0.000 0.239 257 D C 1.162 177.461 176.300 -0.002 0.000 1.129 257 D CA 0.689 54.673 54.000 -0.027 0.000 0.865 257 D CB -0.011 40.778 40.800 -0.018 0.000 0.913 257 D HN 0.245 nan 8.370 nan 0.000 0.517 258 G N 0.012 108.858 108.800 0.078 0.000 2.175 258 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.244 258 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.244 258 G C 0.261 175.230 174.900 0.115 0.000 0.982 258 G CA 0.026 45.228 45.100 0.170 0.000 0.641 258 G HN 0.457 nan 8.290 nan 0.000 0.527 259 K N 0.908 121.348 120.400 0.066 0.000 2.202 259 K HA 0.546 4.863 4.320 -0.004 0.000 0.264 259 K C 0.466 177.079 176.600 0.021 0.000 1.010 259 K CA 0.615 56.922 56.287 0.034 0.000 0.940 259 K CB 1.016 33.528 32.500 0.021 0.000 0.983 259 K HN 0.579 nan 8.250 nan 0.000 0.475 260 S N 1.436 117.140 115.700 0.006 0.000 2.564 260 S HA 0.571 5.039 4.470 -0.004 0.000 0.274 260 S C -1.198 173.393 174.600 -0.015 0.000 1.124 260 S CA -1.099 57.095 58.200 -0.011 0.000 0.869 260 S CB 1.978 65.173 63.200 -0.008 0.000 1.105 260 S HN 0.521 nan 8.310 nan 0.000 0.472 261 K N 1.364 121.746 120.400 -0.029 0.000 2.523 261 K HA 0.433 4.750 4.320 -0.004 0.000 0.257 261 K C -1.257 175.318 176.600 -0.041 0.000 0.932 261 K CA -0.664 55.603 56.287 -0.032 0.000 0.812 261 K CB 2.047 34.523 32.500 -0.041 0.000 1.326 261 K HN 0.630 nan 8.250 nan 0.000 0.433 262 L N 2.200 123.406 121.223 -0.028 0.000 2.416 262 L HA 0.375 4.712 4.340 -0.004 0.000 0.272 262 L C -0.075 176.754 176.870 -0.068 0.000 1.161 262 L CA -0.398 54.426 54.840 -0.026 0.000 0.845 262 L CB 0.877 42.933 42.059 -0.004 0.000 1.119 262 L HN 0.291 nan 8.230 nan 0.000 0.464 263 V N 3.798 123.656 119.914 -0.093 0.000 2.925 263 V HA 0.518 4.636 4.120 -0.004 0.000 0.311 263 V C -1.027 174.952 176.094 -0.193 0.000 1.104 263 V CA -0.753 61.412 62.300 -0.226 0.000 0.954 263 V CB 2.335 33.882 31.823 -0.461 0.000 1.022 263 V HN 0.634 nan 8.190 nan 0.000 0.427 264 K N 4.808 125.094 120.400 -0.191 0.000 2.292 264 K HA 0.409 4.727 4.320 -0.004 0.000 0.257 264 K C -1.383 175.150 176.600 -0.112 0.000 0.940 264 K CA -0.160 56.095 56.287 -0.053 0.000 0.811 264 K CB 1.952 34.543 32.500 0.151 0.000 1.120 264 K HN 0.722 nan 8.250 nan 0.000 0.428 265 W N 2.509 123.840 121.300 0.051 0.000 2.315 265 W HA 0.249 4.906 4.660 -0.006 0.000 0.316 265 W C 0.738 177.078 176.519 -0.298 0.000 1.211 265 W CA -0.319 56.959 57.345 -0.111 0.000 1.201 265 W CB 0.810 30.169 29.460 -0.170 0.000 1.184 265 W HN 0.309 nan 8.180 nan 0.000 0.544 266 H N 1.602 120.634 119.070 -0.063 0.000 2.759 266 H HA 0.157 4.711 4.556 -0.004 0.000 0.354 266 H C -1.508 173.563 175.328 -0.428 0.000 1.074 266 H CA -1.256 54.655 56.048 -0.228 0.000 1.226 266 H CB 1.378 31.088 29.762 -0.087 0.000 1.648 266 H HN 0.460 nan 8.280 nan 0.000 0.529 267 W N 3.617 124.738 121.300 -0.299 0.000 2.294 267 W HA 0.294 4.950 4.660 -0.005 0.000 0.314 267 W C -0.169 176.311 176.519 -0.065 0.000 1.044 267 W CA -0.815 56.391 57.345 -0.231 0.000 1.284 267 W CB 1.126 30.173 29.460 -0.689 0.000 1.231 267 W HN 0.140 nan 8.180 nan 0.000 0.419 268 K N 2.776 123.385 120.400 0.349 0.000 2.263 268 K HA 0.244 4.561 4.320 -0.004 0.000 0.272 268 K C 0.051 176.839 176.600 0.313 0.000 1.033 268 K CA -0.640 55.807 56.287 0.266 0.000 0.884 268 K CB 1.573 34.176 32.500 0.172 0.000 1.107 268 K HN 0.278 nan 8.250 nan 0.000 0.460 269 T N 2.505 117.201 114.554 0.236 0.000 2.901 269 T HA 0.079 4.426 4.350 -0.004 0.000 0.301 269 T C 1.044 175.656 174.700 -0.148 0.000 1.012 269 T CA -0.199 61.852 62.100 -0.081 0.000 1.135 269 T CB 0.334 69.142 68.868 -0.101 0.000 0.936 269 T HN 0.280 nan 8.240 nan 0.000 0.539 270 K N 3.589 123.820 120.400 -0.281 0.000 2.365 270 K HA 0.038 4.355 4.320 -0.004 0.000 0.197 270 K C 1.885 178.349 176.600 -0.227 0.000 1.042 270 K CA 0.798 56.973 56.287 -0.187 0.000 0.987 270 K CB 0.095 32.497 32.500 -0.163 0.000 0.779 270 K HN 0.617 nan 8.250 nan 0.000 0.484 271 Q N -0.120 119.461 119.800 -0.365 0.000 2.389 271 Q HA 0.143 4.480 4.340 -0.004 0.000 0.204 271 Q C 0.381 176.240 176.000 -0.235 0.000 0.944 271 Q CA 0.536 56.110 55.803 -0.383 0.000 0.908 271 Q CB 0.437 28.739 28.738 -0.727 0.000 1.002 271 Q HN 0.386 nan 8.270 nan 0.000 0.493 272 G N 0.754 109.454 108.800 -0.166 0.000 2.705 272 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.686 272 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.686 272 G C -1.097 173.784 174.900 -0.032 0.000 1.285 272 G CA -0.848 44.212 45.100 -0.067 0.000 0.800 272 G HN 0.079 nan 8.290 nan 0.000 0.611 273 K N 0.332 120.714 120.400 -0.029 0.000 2.298 273 K HA 0.623 4.940 4.320 -0.004 0.000 0.280 273 K C 0.443 176.916 176.600 -0.213 0.000 1.032 273 K CA 0.485 56.745 56.287 -0.045 0.000 0.958 273 K CB 1.357 33.857 32.500 0.000 0.000 0.978 273 K HN 1.353 nan 8.250 nan 0.000 0.472 274 A N 1.477 124.118 122.820 -0.298 0.000 2.574 274 A HA 0.775 5.093 4.320 -0.004 0.000 0.297 274 A C -1.680 175.642 177.584 -0.438 0.000 1.062 274 A CA -0.664 50.990 52.037 -0.637 0.000 0.686 274 A CB 1.899 20.183 19.000 -1.193 0.000 1.285 274 A HN 0.679 nan 8.150 nan 0.000 0.403 275 A N 1.390 123.964 122.820 -0.410 0.000 2.515 275 A HA 0.754 5.072 4.320 -0.004 0.000 0.298 275 A C -0.768 176.906 177.584 0.150 0.000 1.059 275 A CA -0.499 51.462 52.037 -0.126 0.000 0.698 275 A CB 0.787 19.706 19.000 -0.136 0.000 1.289 275 A HN 0.922 nan 8.150 nan 0.000 0.404 276 L N 0.999 122.309 121.223 0.146 0.000 2.469 276 L HA 0.611 4.948 4.340 -0.004 0.000 0.253 276 L C 0.608 177.471 176.870 -0.012 0.000 1.143 276 L CA -0.935 53.958 54.840 0.089 0.000 0.804 276 L CB 0.899 42.938 42.059 -0.033 0.000 1.214 276 L HN 0.668 nan 8.230 nan 0.000 0.476 277 V N -2.631 117.180 119.914 -0.172 0.000 2.997 277 V HA 0.133 4.251 4.120 -0.004 0.000 0.311 277 V C 0.724 176.681 176.094 -0.227 0.000 1.066 277 V CA -0.589 61.518 62.300 -0.322 0.000 1.039 277 V CB 1.416 33.043 31.823 -0.326 0.000 1.081 277 V HN 0.946 nan 8.190 nan 0.000 0.467 278 W N 1.951 123.044 121.300 -0.344 0.000 2.379 278 W HA -0.124 4.534 4.660 -0.004 0.000 0.307 278 W C 2.221 178.542 176.519 -0.331 0.000 1.200 278 W CA 2.006 59.168 57.345 -0.306 0.000 1.297 278 W CB 0.119 29.401 29.460 -0.296 0.000 1.140 278 W HN 0.954 nan 8.180 nan 0.000 0.507 279 E N 0.698 120.660 120.200 -0.396 0.000 2.209 279 E HA -0.311 4.037 4.350 -0.004 0.000 0.196 279 E C 1.731 177.890 176.600 -0.735 0.000 0.993 279 E CA 1.793 57.931 56.400 -0.436 0.000 0.819 279 E CB -0.986 28.733 29.700 0.031 0.000 0.745 279 E HN 0.545 nan 8.360 nan 0.000 0.477 280 E N 1.165 120.671 120.200 -1.157 0.000 2.046 280 E HA -0.076 4.272 4.350 -0.004 0.000 0.190 280 E C 2.120 178.120 176.600 -0.999 0.000 0.982 280 E CA 0.967 56.326 56.400 -1.736 0.000 0.800 280 E CB -0.098 28.696 29.700 -1.510 0.000 0.756 280 E HN 0.294 nan 8.360 nan 0.000 0.449 281 A N 0.790 123.170 122.820 -0.732 0.000 1.969 281 A HA -0.199 4.119 4.320 -0.004 0.000 0.218 281 A C 2.057 179.270 177.584 -0.619 0.000 1.169 281 A CA 1.307 53.007 52.037 -0.562 0.000 0.635 281 A CB -0.396 18.406 19.000 -0.330 0.000 0.810 281 A HN 0.325 nan 8.150 nan 0.000 0.445 282 Q N -0.544 118.754 119.800 -0.836 0.000 2.016 282 Q HA -0.115 4.223 4.340 -0.004 0.000 0.200 282 Q C 2.170 177.926 176.000 -0.408 0.000 0.978 282 Q CA 1.728 57.109 55.803 -0.702 0.000 0.833 282 Q CB -0.313 27.932 28.738 -0.822 0.000 0.895 282 Q HN 0.498 nan 8.270 nan 0.000 0.427 283 V N 1.088 120.777 119.914 -0.375 0.000 2.407 283 V HA -0.234 3.883 4.120 -0.004 0.000 0.248 283 V C 2.168 178.124 176.094 -0.230 0.000 1.055 283 V CA 1.279 63.454 62.300 -0.209 0.000 1.049 283 V CB -0.482 31.300 31.823 -0.068 0.000 0.662 283 V HN 0.315 nan 8.190 nan 0.000 0.455 284 L N 1.002 122.010 121.223 -0.359 0.000 2.131 284 L HA -0.023 4.314 4.340 -0.004 0.000 0.210 284 L C 2.398 179.089 176.870 -0.298 0.000 1.092 284 L CA 2.122 56.729 54.840 -0.388 0.000 0.759 284 L CB -0.959 40.736 42.059 -0.607 0.000 0.903 284 L HN 0.228 nan 8.230 nan 0.000 0.435 285 A N -0.897 121.762 122.820 -0.268 0.000 1.972 285 A HA -0.004 4.313 4.320 -0.004 0.000 0.219 285 A C 2.258 179.770 177.584 -0.120 0.000 1.169 285 A CA 1.416 53.345 52.037 -0.179 0.000 0.635 285 A CB -1.167 17.734 19.000 -0.165 0.000 0.810 285 A HN 0.507 nan 8.150 nan 0.000 0.446 286 G N -0.964 107.765 108.800 -0.119 0.000 2.459 286 G HA2 -0.014 3.943 3.960 -0.004 0.000 0.213 286 G HA3 -0.014 3.943 3.960 -0.004 0.000 0.213 286 G C 1.631 176.494 174.900 -0.062 0.000 1.155 286 G CA 0.460 45.516 45.100 -0.073 0.000 0.811 286 G HN 0.330 nan 8.290 nan 0.000 0.534 287 K N 0.198 120.549 120.400 -0.081 0.000 2.031 287 K HA -0.006 4.311 4.320 -0.004 0.000 0.205 287 K C 0.229 176.795 176.600 -0.057 0.000 1.049 287 K CA 0.611 56.861 56.287 -0.062 0.000 0.939 287 K CB -0.101 32.356 32.500 -0.071 0.000 0.717 287 K HN 0.298 nan 8.250 nan 0.000 0.438 288 N N -0.527 118.126 118.700 -0.078 0.000 2.607 288 N HA 0.218 4.955 4.740 -0.004 0.000 0.271 288 N C -0.383 175.108 175.510 -0.032 0.000 1.142 288 N CA -0.006 53.025 53.050 -0.031 0.000 0.810 288 N CB 1.361 39.866 38.487 0.031 0.000 1.306 288 N HN -0.015 nan 8.380 nan 0.000 0.536 289 A N 1.930 124.731 122.820 -0.032 0.000 2.119 289 A HA 0.005 4.322 4.320 -0.004 0.000 0.217 289 A C 0.577 178.157 177.584 -0.006 0.000 1.153 289 A CA 0.860 52.878 52.037 -0.031 0.000 0.692 289 A CB 0.035 19.020 19.000 -0.026 0.000 0.799 289 A HN 0.647 nan 8.150 nan 0.000 0.458 290 D N -1.137 119.268 120.400 0.009 0.000 2.722 290 D HA 0.147 4.784 4.640 -0.004 0.000 0.239 290 D C 0.496 176.816 176.300 0.033 0.000 1.249 290 D CA -0.217 53.790 54.000 0.011 0.000 0.830 290 D CB 0.047 40.832 40.800 -0.025 0.000 1.025 290 D HN 0.416 nan 8.370 nan 0.000 0.486 291 F N 1.046 120.907 119.950 -0.148 0.000 2.128 291 F HA -0.100 4.424 4.527 -0.005 0.000 0.295 291 F C 2.053 177.791 175.800 -0.103 0.000 1.100 291 F CA 1.634 59.537 58.000 -0.162 0.000 1.260 291 F CB -0.026 38.817 39.000 -0.262 0.000 1.009 291 F HN 0.121 nan 8.300 nan 0.000 0.476 292 H N -0.474 118.468 119.070 -0.213 0.000 2.395 292 H HA -0.058 4.495 4.556 -0.005 0.000 0.299 292 H C 2.263 177.368 175.328 -0.372 0.000 1.070 292 H CA 1.057 56.764 56.048 -0.568 0.000 1.356 292 H CB -0.060 29.094 29.762 -1.014 0.000 1.401 292 H HN 0.259 nan 8.280 nan 0.000 0.524 293 R N 0.866 121.412 120.500 0.076 0.000 2.115 293 R HA -0.120 4.217 4.340 -0.004 0.000 0.226 293 R C 2.080 178.479 176.300 0.166 0.000 1.100 293 R CA 1.413 57.662 56.100 0.248 0.000 0.980 293 R CB -0.154 30.307 30.300 0.268 0.000 0.875 293 R HN 0.210 nan 8.270 nan 0.000 0.445 294 Q N 1.592 121.413 119.800 0.036 0.000 2.119 294 Q HA -0.169 4.169 4.340 -0.004 0.000 0.201 294 Q C 1.431 177.449 176.000 0.031 0.000 0.972 294 Q CA 2.161 57.981 55.803 0.028 0.000 0.847 294 Q CB -0.248 28.462 28.738 -0.047 0.000 0.903 294 Q HN 0.516 nan 8.270 nan 0.000 0.433 295 D N -0.988 119.334 120.400 -0.130 0.000 2.104 295 D HA -0.190 4.447 4.640 -0.004 0.000 0.194 295 D C 1.679 177.965 176.300 -0.024 0.000 0.994 295 D CA 1.254 55.153 54.000 -0.168 0.000 0.830 295 D CB -0.161 40.418 40.800 -0.368 0.000 0.959 295 D HN 0.325 nan 8.370 nan 0.000 0.452 296 L N 0.090 121.341 121.223 0.047 0.000 2.093 296 L HA -0.046 4.292 4.340 -0.004 0.000 0.208 296 L C 1.950 178.920 176.870 0.166 0.000 1.085 296 L CA 1.528 56.441 54.840 0.122 0.000 0.755 296 L CB -0.856 41.348 42.059 0.242 0.000 0.904 296 L HN 0.386 nan 8.230 nan 0.000 0.435 297 W N 0.584 121.911 121.300 0.045 0.000 2.354 297 W HA -0.224 4.433 4.660 -0.005 0.000 0.315 297 W C 1.891 178.426 176.519 0.027 0.000 1.206 297 W CA 1.868 59.244 57.345 0.052 0.000 1.290 297 W CB -0.207 29.287 29.460 0.057 0.000 1.152 297 W HN 0.264 nan 8.180 nan 0.000 0.489 298 D N 0.276 120.828 120.400 0.254 0.000 2.178 298 D HA -0.115 4.523 4.640 -0.004 0.000 0.201 298 D C 2.310 178.627 176.300 0.029 0.000 0.980 298 D CA 1.835 55.918 54.000 0.137 0.000 0.842 298 D CB -0.766 40.103 40.800 0.114 0.000 0.948 298 D HN 0.126 nan 8.370 nan 0.000 0.472 299 A N 0.661 123.487 122.820 0.011 0.000 1.858 299 A HA -0.137 4.181 4.320 -0.004 0.000 0.216 299 A C 2.329 179.883 177.584 -0.049 0.000 1.190 299 A CA 0.977 53.002 52.037 -0.020 0.000 0.617 299 A CB -0.726 18.256 19.000 -0.029 0.000 0.827 299 A HN 0.195 nan 8.150 nan 0.000 0.443 300 I N -0.926 119.598 120.570 -0.078 0.000 2.315 300 I HA -0.198 3.969 4.170 -0.004 0.000 0.248 300 I C 2.512 178.541 176.117 -0.148 0.000 1.117 300 I CA 1.697 62.927 61.300 -0.116 0.000 1.404 300 I CB -0.279 37.626 38.000 -0.158 0.000 1.071 300 I HN 0.353 nan 8.210 nan 0.000 0.419 301 E N 1.071 121.155 120.200 -0.193 0.000 2.150 301 E HA -0.164 4.184 4.350 -0.004 0.000 0.193 301 E C 2.024 178.585 176.600 -0.066 0.000 0.985 301 E CA 1.341 57.643 56.400 -0.164 0.000 0.814 301 E CB -0.020 29.579 29.700 -0.167 0.000 0.752 301 E HN 0.446 nan 8.360 nan 0.000 0.466 302 S N -1.480 114.196 115.700 -0.039 0.000 2.631 302 S HA 0.232 4.699 4.470 -0.004 0.000 0.217 302 S C 1.428 176.016 174.600 -0.020 0.000 0.958 302 S CA 0.296 58.488 58.200 -0.014 0.000 0.920 302 S CB 0.118 63.321 63.200 0.004 0.000 0.776 302 S HN 0.407 nan 8.310 nan 0.000 0.517 303 G N 1.840 110.619 108.800 -0.035 0.000 2.147 303 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.244 303 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.244 303 G C -0.183 174.700 174.900 -0.029 0.000 1.005 303 G CA 0.000 45.082 45.100 -0.030 0.000 0.713 303 G HN 0.571 nan 8.290 nan 0.000 0.515 304 N N 0.879 119.558 118.700 -0.035 0.000 2.990 304 N HA 0.498 5.235 4.740 -0.004 0.000 0.288 304 N C 0.485 175.960 175.510 -0.057 0.000 1.624 304 N CA 0.467 53.491 53.050 -0.042 0.000 0.961 304 N CB 1.170 39.635 38.487 -0.036 0.000 1.259 304 N HN 0.681 nan 8.380 nan 0.000 0.489 305 A N 2.353 125.143 122.820 -0.051 0.000 2.492 305 A HA 0.289 4.606 4.320 -0.004 0.000 0.254 305 A C -1.791 175.742 177.584 -0.086 0.000 1.091 305 A CA -0.694 51.315 52.037 -0.046 0.000 0.768 305 A CB -0.056 18.933 19.000 -0.018 0.000 1.028 305 A HN 0.241 nan 8.150 nan 0.000 0.498 306 P HA 0.355 nan 4.420 nan 0.000 0.274 306 P C -0.507 176.584 177.300 -0.349 0.000 1.237 306 P CA -0.192 62.708 63.100 -0.334 0.000 0.793 306 P CB 1.223 32.668 31.700 -0.425 0.000 0.977 307 S N 0.533 115.882 115.700 -0.586 0.000 2.569 307 S HA 0.607 5.075 4.470 -0.004 0.000 0.280 307 S C -1.214 173.119 174.600 -0.445 0.000 1.111 307 S CA -0.509 57.529 58.200 -0.270 0.000 0.887 307 S CB 1.370 64.526 63.200 -0.074 0.000 1.095 307 S HN 0.449 nan 8.310 nan 0.000 0.476 308 W N 0.996 122.386 121.300 0.150 0.000 2.936 308 W HA 0.416 5.074 4.660 -0.003 0.000 0.338 308 W C -0.456 176.305 176.519 0.402 0.000 1.121 308 W CA -0.603 56.904 57.345 0.269 0.000 1.209 308 W CB 1.436 31.082 29.460 0.310 0.000 1.420 308 W HN 0.575 nan 8.180 nan 0.000 0.516 309 E N 1.911 122.447 120.200 0.560 0.000 2.174 309 E HA 0.205 4.552 4.350 -0.004 0.000 0.282 309 E C -0.753 176.054 176.600 0.345 0.000 0.992 309 E CA -0.955 55.690 56.400 0.407 0.000 0.803 309 E CB 1.938 31.800 29.700 0.270 0.000 1.090 309 E HN 0.095 nan 8.360 nan 0.000 0.396 310 L N 3.597 124.933 121.223 0.189 0.000 2.315 310 L HA 0.353 4.691 4.340 -0.004 0.000 0.283 310 L C -0.705 176.108 176.870 -0.096 0.000 1.089 310 L CA 0.277 54.956 54.840 -0.269 0.000 0.833 310 L CB 0.251 42.147 42.059 -0.272 0.000 1.170 310 L HN 0.574 nan 8.230 nan 0.000 0.442 311 A N 4.808 127.567 122.820 -0.101 0.000 2.384 311 A HA 0.888 5.205 4.320 -0.004 0.000 0.312 311 A C -1.102 176.456 177.584 -0.043 0.000 1.113 311 A CA -0.175 51.827 52.037 -0.058 0.000 0.779 311 A CB 1.894 20.874 19.000 -0.033 0.000 1.307 311 A HN 0.965 nan 8.150 nan 0.000 0.436 312 V N -1.259 118.579 119.914 -0.127 0.000 2.925 312 V HA 0.675 4.792 4.120 -0.004 0.000 0.311 312 V C -0.946 175.054 176.094 -0.156 0.000 1.104 312 V CA -0.746 61.451 62.300 -0.172 0.000 0.954 312 V CB 1.545 33.149 31.823 -0.366 0.000 1.022 312 V HN 0.862 nan 8.190 nan 0.000 0.427 313 Q N 3.359 123.095 119.800 -0.107 0.000 2.372 313 Q HA 0.628 4.966 4.340 -0.004 0.000 0.259 313 Q C -1.241 174.702 176.000 -0.095 0.000 0.993 313 Q CA -0.407 55.346 55.803 -0.082 0.000 0.854 313 Q CB 2.152 30.886 28.738 -0.008 0.000 1.231 313 Q HN 0.734 nan 8.270 nan 0.000 0.462 314 L N 4.549 125.717 121.223 -0.091 0.000 2.264 314 L HA 0.492 4.830 4.340 -0.004 0.000 0.289 314 L C -0.674 176.179 176.870 -0.029 0.000 1.044 314 L CA -0.575 54.216 54.840 -0.081 0.000 0.807 314 L CB 0.587 42.597 42.059 -0.082 0.000 1.192 314 L HN 0.469 nan 8.230 nan 0.000 0.425 315 I N 1.792 122.353 120.570 -0.014 0.000 2.646 315 I HA 0.336 4.503 4.170 -0.004 0.000 0.299 315 I C -0.088 176.044 176.117 0.024 0.000 1.036 315 I CA -0.578 60.744 61.300 0.036 0.000 1.074 315 I CB 1.641 39.686 38.000 0.074 0.000 1.258 315 I HN 0.392 nan 8.210 nan 0.000 0.430 316 D N 4.026 124.447 120.400 0.035 0.000 2.357 316 D HA 0.077 4.714 4.640 -0.004 0.000 0.242 316 D C 0.999 177.299 176.300 0.001 0.000 1.153 316 D CA -0.151 53.856 54.000 0.012 0.000 0.918 316 D CB 1.133 41.939 40.800 0.009 0.000 1.181 316 D HN 0.471 nan 8.370 nan 0.000 0.435 317 E N 0.800 120.996 120.200 -0.007 0.000 2.110 317 E HA -0.158 4.189 4.350 -0.004 0.000 0.193 317 E C 1.223 177.808 176.600 -0.025 0.000 0.988 317 E CA 0.945 57.338 56.400 -0.011 0.000 0.804 317 E CB -0.037 29.659 29.700 -0.006 0.000 0.745 317 E HN 0.539 nan 8.360 nan 0.000 0.458 318 D N 0.487 120.867 120.400 -0.032 0.000 2.371 318 D HA -0.118 4.519 4.640 -0.004 0.000 0.221 318 D C 0.541 176.788 176.300 -0.088 0.000 0.986 318 D CA 0.539 54.508 54.000 -0.050 0.000 0.899 318 D CB -0.201 40.573 40.800 -0.043 0.000 0.902 318 D HN 0.062 nan 8.370 nan 0.000 0.530 319 K N 0.135 120.479 120.400 -0.093 0.000 2.981 319 K HA 0.469 4.786 4.320 -0.004 0.000 0.213 319 K C 0.824 177.325 176.600 -0.165 0.000 1.154 319 K CA -0.134 56.046 56.287 -0.178 0.000 1.111 319 K CB 1.145 33.553 32.500 -0.153 0.000 0.975 319 K HN 0.061 nan 8.250 nan 0.000 0.462 320 A N 0.753 123.496 122.820 -0.129 0.000 1.970 320 A HA -0.085 4.233 4.320 -0.004 0.000 0.216 320 A C 1.391 178.860 177.584 -0.191 0.000 1.170 320 A CA 0.966 52.939 52.037 -0.108 0.000 0.645 320 A CB 0.111 19.076 19.000 -0.059 0.000 0.816 320 A HN 0.372 nan 8.150 nan 0.000 0.447 321 Q N -1.196 118.469 119.800 -0.225 0.000 2.155 321 Q HA 0.491 4.828 4.340 -0.004 0.000 0.273 321 Q C 0.785 176.578 176.000 -0.345 0.000 0.857 321 Q CA 0.263 55.911 55.803 -0.259 0.000 1.116 321 Q CB 0.818 29.466 28.738 -0.149 0.000 1.209 321 Q HN 0.522 nan 8.270 nan 0.000 0.460 322 A N -0.372 122.132 122.820 -0.527 0.000 2.169 322 A HA 0.091 4.409 4.320 -0.004 0.000 0.210 322 A C 0.565 177.661 177.584 -0.812 0.000 1.168 322 A CA 0.317 51.948 52.037 -0.677 0.000 0.813 322 A CB 0.068 18.559 19.000 -0.848 0.000 0.861 322 A HN 0.399 nan 8.150 nan 0.000 0.481 323 Y N -0.379 119.594 120.300 -0.545 0.000 2.756 323 Y HA 0.420 4.967 4.550 -0.005 0.000 0.300 323 Y C 1.576 177.184 175.900 -0.487 0.000 1.113 323 Y CA 0.154 57.833 58.100 -0.701 0.000 1.291 323 Y CB 0.157 38.074 38.460 -0.905 0.000 1.175 323 Y HN 0.357 nan 8.280 nan 0.000 0.534 324 G N 0.483 109.146 108.800 -0.229 0.000 2.179 324 G HA2 -0.331 3.626 3.960 -0.004 0.000 0.260 324 G HA3 -0.331 3.626 3.960 -0.004 0.000 0.260 324 G C -0.162 174.778 174.900 0.067 0.000 0.977 324 G CA 0.571 45.642 45.100 -0.047 0.000 0.641 324 G HN 0.517 nan 8.290 nan 0.000 0.533 325 F N -1.941 117.935 119.950 -0.124 0.000 2.779 325 F HA 0.752 5.276 4.527 -0.005 0.000 0.316 325 F C -1.072 174.643 175.800 -0.141 0.000 1.164 325 F CA -1.766 56.147 58.000 -0.145 0.000 0.924 325 F CB 0.795 39.690 39.000 -0.175 0.000 1.348 325 F HN -0.058 nan 8.300 nan 0.000 0.467 326 D N 1.576 121.962 120.400 -0.023 0.000 2.249 326 D HA 0.297 4.934 4.640 -0.004 0.000 0.246 326 D C 0.770 177.052 176.300 -0.031 0.000 1.114 326 D CA -0.069 53.852 54.000 -0.130 0.000 0.854 326 D CB 1.660 42.337 40.800 -0.205 0.000 1.132 326 D HN 0.749 nan 8.370 nan 0.000 0.461 327 L N 3.540 124.716 121.223 -0.078 0.000 2.362 327 L HA -0.067 4.270 4.340 -0.004 0.000 0.219 327 L C 2.107 179.014 176.870 0.061 0.000 1.134 327 L CA 0.438 55.303 54.840 0.042 0.000 0.807 327 L CB 0.013 42.067 42.059 -0.009 0.000 0.927 327 L HN 0.436 nan 8.230 nan 0.000 0.447 328 L N -1.176 120.079 121.223 0.052 0.000 2.478 328 L HA -0.045 4.293 4.340 -0.004 0.000 0.223 328 L C 0.740 177.696 176.870 0.143 0.000 1.140 328 L CA 0.172 55.100 54.840 0.148 0.000 0.842 328 L CB -0.323 41.918 42.059 0.303 0.000 0.953 328 L HN 0.142 nan 8.230 nan 0.000 0.452 329 D N 1.235 121.508 120.400 -0.212 0.000 2.339 329 D HA 0.064 4.702 4.640 -0.004 0.000 0.256 329 D C -1.477 174.803 176.300 -0.033 0.000 1.214 329 D CA -1.866 51.900 54.000 -0.391 0.000 0.877 329 D CB 1.621 41.972 40.800 -0.747 0.000 1.111 329 D HN -0.031 nan 8.370 nan 0.000 0.478 330 P HA -0.066 nan 4.420 nan 0.000 0.231 330 P C 1.054 178.377 177.300 0.039 0.000 1.168 330 P CA 0.738 63.900 63.100 0.102 0.000 0.779 330 P CB 0.031 31.859 31.700 0.213 0.000 0.844 331 T N -3.889 110.692 114.554 0.045 0.000 3.118 331 T HA 0.060 4.408 4.350 -0.004 0.000 0.260 331 T C 0.875 175.595 174.700 0.034 0.000 1.139 331 T CA 0.306 62.429 62.100 0.038 0.000 1.085 331 T CB -0.303 68.609 68.868 0.075 0.000 0.934 331 T HN -0.057 nan 8.240 nan 0.000 0.518 332 K N 1.624 121.956 120.400 -0.113 0.000 2.118 332 K HA 0.571 4.889 4.320 -0.004 0.000 0.254 332 K C -0.625 175.824 176.600 -0.253 0.000 0.961 332 K CA -0.901 55.175 56.287 -0.352 0.000 0.876 332 K CB 1.484 33.522 32.500 -0.770 0.000 1.077 332 K HN 0.428 nan 8.250 nan 0.000 0.440 333 F N -0.592 119.151 119.950 -0.344 0.000 2.561 333 F HA 0.571 5.095 4.527 -0.005 0.000 0.321 333 F C -0.817 174.896 175.800 -0.145 0.000 1.065 333 F CA -1.650 56.233 58.000 -0.194 0.000 0.934 333 F CB 0.740 39.656 39.000 -0.141 0.000 1.215 333 F HN 0.202 nan 8.300 nan 0.000 0.471 334 L N 4.686 126.110 121.223 0.335 0.000 2.265 334 L HA 0.616 4.953 4.340 -0.004 0.000 0.288 334 L C -2.519 174.617 176.870 0.443 0.000 1.058 334 L CA -2.403 52.666 54.840 0.382 0.000 0.809 334 L CB 0.382 42.619 42.059 0.298 0.000 1.179 334 L HN 0.445 nan 8.230 nan 0.000 0.429 335 P HA 0.060 nan 4.420 nan 0.000 0.267 335 P C 0.025 177.497 177.300 0.286 0.000 1.200 335 P CA 0.079 63.444 63.100 0.443 0.000 0.772 335 P CB 0.509 32.464 31.700 0.425 0.000 0.855 336 E N 1.552 121.874 120.200 0.204 0.000 2.268 336 E HA -0.178 4.170 4.350 -0.004 0.000 0.195 336 E C 1.494 178.116 176.600 0.036 0.000 0.995 336 E CA 0.742 57.199 56.400 0.095 0.000 0.836 336 E CB 0.040 29.782 29.700 0.071 0.000 0.763 336 E HN 0.603 nan 8.360 nan 0.000 0.491 337 E N 0.341 120.535 120.200 -0.010 0.000 2.268 337 E HA -0.157 4.190 4.350 -0.004 0.000 0.195 337 E C 1.549 178.021 176.600 -0.213 0.000 0.995 337 E CA 0.854 57.172 56.400 -0.137 0.000 0.836 337 E CB -0.310 29.256 29.700 -0.224 0.000 0.763 337 E HN 0.354 nan 8.360 nan 0.000 0.491 338 F N 1.784 121.722 119.950 -0.020 0.000 2.147 338 F HA 0.200 4.725 4.527 -0.004 0.000 0.291 338 F C 1.403 177.125 175.800 -0.129 0.000 1.093 338 F CA 0.753 58.697 58.000 -0.094 0.000 1.263 338 F CB 0.289 39.116 39.000 -0.289 0.000 1.036 338 F HN -0.062 nan 8.300 nan 0.000 0.481 339 A N 0.686 123.536 122.820 0.050 0.000 2.466 339 A HA 0.539 4.857 4.320 -0.004 0.000 0.291 339 A C -2.664 174.916 177.584 -0.008 0.000 1.234 339 A CA -1.590 50.444 52.037 -0.006 0.000 0.752 339 A CB -0.003 18.958 19.000 -0.066 0.000 1.153 339 A HN -0.140 nan 8.150 nan 0.000 0.458 340 P HA 0.284 nan 4.420 nan 0.000 0.272 340 P C -0.357 176.906 177.300 -0.061 0.000 1.240 340 P CA -0.239 62.846 63.100 -0.025 0.000 0.791 340 P CB 0.537 32.231 31.700 -0.009 0.000 0.978 341 L N 1.679 122.852 121.223 -0.083 0.000 2.367 341 L HA 0.168 4.505 4.340 -0.004 0.000 0.275 341 L C 0.809 177.637 176.870 -0.071 0.000 1.129 341 L CA 0.267 55.034 54.840 -0.122 0.000 0.839 341 L CB -0.166 41.811 42.059 -0.137 0.000 1.133 341 L HN 0.271 nan 8.230 nan 0.000 0.453 342 Q N 2.955 122.699 119.800 -0.094 0.000 2.413 342 Q HA 0.273 4.611 4.340 -0.004 0.000 0.258 342 Q C -0.621 175.310 176.000 -0.115 0.000 1.037 342 Q CA -0.523 55.230 55.803 -0.084 0.000 0.764 342 Q CB 2.521 31.190 28.738 -0.116 0.000 1.217 342 Q HN 0.479 nan 8.270 nan 0.000 0.490 343 V N 5.121 125.026 119.914 -0.015 0.000 2.585 343 V HA 0.012 4.129 4.120 -0.004 0.000 0.296 343 V C 0.522 176.611 176.094 -0.009 0.000 1.035 343 V CA 0.768 63.095 62.300 0.044 0.000 1.084 343 V CB 0.314 32.255 31.823 0.198 0.000 0.953 343 V HN 0.862 nan 8.190 nan 0.000 0.483 344 L N 6.003 127.162 121.223 -0.108 0.000 2.467 344 L HA 0.574 4.911 4.340 -0.004 0.000 0.213 344 L C 1.067 177.993 176.870 0.094 0.000 1.053 344 L CA 0.780 55.456 54.840 -0.274 0.000 0.847 344 L CB 0.093 41.846 42.059 -0.510 0.000 1.075 344 L HN 0.812 nan 8.230 nan 0.000 0.479 345 G N -0.792 107.953 108.800 -0.091 0.000 2.561 345 G HA2 0.380 4.338 3.960 -0.004 0.000 0.310 345 G HA3 0.380 4.338 3.960 -0.004 0.000 0.310 345 G C -1.956 172.608 174.900 -0.560 0.000 1.292 345 G CA -0.308 44.382 45.100 -0.683 0.000 0.811 345 G HN -0.119 nan 8.290 nan 0.000 0.482 346 E N -0.555 119.262 120.200 -0.638 0.000 2.292 346 E HA 0.567 4.914 4.350 -0.004 0.000 0.272 346 E C -1.104 175.575 176.600 0.130 0.000 0.881 346 E CA -0.709 55.652 56.400 -0.066 0.000 0.754 346 E CB 2.204 31.886 29.700 -0.029 0.000 1.201 346 E HN 0.559 nan 8.360 nan 0.000 0.425 347 M N 2.644 122.537 119.600 0.489 0.000 2.404 347 M HA 0.459 4.936 4.480 -0.004 0.000 0.338 347 M C -1.470 175.035 176.300 0.342 0.000 1.150 347 M CA -0.132 55.451 55.300 0.472 0.000 1.016 347 M CB 1.867 34.743 32.600 0.461 0.000 1.672 347 M HN 0.395 nan 8.290 nan 0.000 0.448 348 T N 5.805 120.504 114.554 0.242 0.000 2.949 348 T HA 0.434 4.782 4.350 -0.004 0.000 0.300 348 T C -0.711 174.081 174.700 0.152 0.000 0.988 348 T CA -0.581 61.630 62.100 0.185 0.000 0.993 348 T CB 0.848 69.782 68.868 0.109 0.000 0.984 348 T HN 0.608 nan 8.240 nan 0.000 0.442 349 L N 4.695 126.027 121.223 0.182 0.000 2.283 349 L HA 0.459 4.796 4.340 -0.004 0.000 0.287 349 L C 1.150 178.056 176.870 0.060 0.000 1.073 349 L CA -0.241 54.663 54.840 0.107 0.000 0.822 349 L CB 0.124 42.266 42.059 0.138 0.000 1.186 349 L HN 0.811 nan 8.230 nan 0.000 0.436 350 N N 1.935 120.656 118.700 0.035 0.000 2.232 350 N HA 0.149 4.886 4.740 -0.004 0.000 0.240 350 N C -0.413 175.083 175.510 -0.024 0.000 1.307 350 N CA -0.680 52.371 53.050 0.001 0.000 0.859 350 N CB 0.889 39.381 38.487 0.009 0.000 1.260 350 N HN 0.390 nan 8.380 nan 0.000 0.501 351 R N 1.274 121.768 120.500 -0.009 0.000 2.518 351 R HA 0.312 4.650 4.340 -0.004 0.000 0.296 351 R C -1.045 175.247 176.300 -0.013 0.000 1.080 351 R CA -0.578 55.504 56.100 -0.031 0.000 0.922 351 R CB 1.002 31.296 30.300 -0.011 0.000 1.184 351 R HN 0.136 nan 8.270 nan 0.000 0.445 352 N N 3.493 122.101 118.700 -0.153 0.000 2.482 352 N HA 0.274 5.011 4.740 -0.004 0.000 0.260 352 N C -2.084 173.448 175.510 0.036 0.000 1.236 352 N CA -1.208 51.734 53.050 -0.180 0.000 0.938 352 N CB 0.515 38.494 38.487 -0.847 0.000 1.128 352 N HN 0.256 nan 8.380 nan 0.000 0.448 353 P HA 0.160 nan 4.420 nan 0.000 0.274 353 P C 0.278 177.772 177.300 0.324 0.000 1.237 353 P CA -0.131 63.168 63.100 0.331 0.000 0.793 353 P CB 1.088 33.051 31.700 0.439 0.000 0.977 354 M N -0.119 119.617 119.600 0.227 0.000 2.486 354 M HA 0.063 4.541 4.480 -0.004 0.000 0.264 354 M C 0.871 177.311 176.300 0.233 0.000 1.125 354 M CA 0.772 56.205 55.300 0.221 0.000 1.144 354 M CB 0.124 32.797 32.600 0.122 0.000 1.353 354 M HN 0.408 nan 8.290 nan 0.000 0.466 355 N N -0.577 118.258 118.700 0.225 0.000 2.448 355 N HA 0.064 4.802 4.740 -0.004 0.000 0.279 355 N C -0.284 175.398 175.510 0.287 0.000 1.025 355 N CA -0.117 53.077 53.050 0.240 0.000 0.898 355 N CB 1.580 40.184 38.487 0.195 0.000 1.303 355 N HN 0.059 nan 8.380 nan 0.000 0.495 356 Y N 4.448 124.876 120.300 0.213 0.000 2.145 356 Y HA -0.192 4.355 4.550 -0.005 0.000 0.286 356 Y C 1.745 177.765 175.900 0.200 0.000 1.145 356 Y CA 1.674 59.902 58.100 0.213 0.000 1.148 356 Y CB -0.125 38.439 38.460 0.173 0.000 0.981 356 Y HN 0.673 nan 8.280 nan 0.000 0.507 357 F N 0.401 120.503 119.950 0.253 0.000 2.102 357 F HA -0.177 4.348 4.527 -0.004 0.000 0.298 357 F C 2.353 178.176 175.800 0.040 0.000 1.105 357 F CA 1.764 59.853 58.000 0.149 0.000 1.239 357 F CB -0.770 38.321 39.000 0.151 0.000 0.991 357 F HN 0.080 nan 8.300 nan 0.000 0.474 358 A N -0.595 122.356 122.820 0.218 0.000 1.969 358 A HA -0.133 4.185 4.320 -0.004 0.000 0.218 358 A C 2.008 179.550 177.584 -0.069 0.000 1.169 358 A CA 1.982 54.078 52.037 0.099 0.000 0.635 358 A CB -0.538 18.553 19.000 0.152 0.000 0.810 358 A HN 0.578 nan 8.150 nan 0.000 0.445 359 E N -1.951 118.196 120.200 -0.089 0.000 2.121 359 E HA 0.007 4.354 4.350 -0.004 0.000 0.194 359 E C 2.044 178.434 176.600 -0.351 0.000 0.940 359 E CA 0.906 57.186 56.400 -0.200 0.000 0.884 359 E CB -0.022 29.672 29.700 -0.011 0.000 0.874 359 E HN 0.424 nan 8.360 nan 0.000 0.471 360 T N 1.051 115.424 114.554 -0.302 0.000 2.770 360 T HA -0.120 4.228 4.350 -0.004 0.000 0.263 360 T C 1.801 176.261 174.700 -0.400 0.000 1.039 360 T CA 1.440 63.335 62.100 -0.341 0.000 1.142 360 T CB -0.099 68.324 68.868 -0.741 0.000 0.868 360 T HN 0.011 nan 8.240 nan 0.000 0.435 361 E N 1.288 121.185 120.200 -0.504 0.000 2.107 361 E HA -0.033 4.314 4.350 -0.004 0.000 0.191 361 E C 2.163 178.554 176.600 -0.347 0.000 0.982 361 E CA 1.147 57.343 56.400 -0.340 0.000 0.809 361 E CB -0.088 29.428 29.700 -0.308 0.000 0.756 361 E HN 0.455 nan 8.360 nan 0.000 0.459 362 Q N -0.345 119.223 119.800 -0.388 0.000 2.398 362 Q HA 0.145 4.483 4.340 -0.004 0.000 0.204 362 Q C 0.429 176.355 176.000 -0.124 0.000 0.932 362 Q CA -0.176 55.487 55.803 -0.233 0.000 0.916 362 Q CB 0.256 28.855 28.738 -0.232 0.000 1.024 362 Q HN 0.346 nan 8.270 nan 0.000 0.504 363 I N 1.288 121.708 120.570 -0.249 0.000 2.683 363 I HA -0.073 4.094 4.170 -0.004 0.000 0.286 363 I C -0.611 175.364 176.117 -0.237 0.000 1.175 363 I CA 0.550 61.645 61.300 -0.342 0.000 1.429 363 I CB 0.716 38.377 38.000 -0.566 0.000 1.371 363 I HN -0.113 nan 8.210 nan 0.000 0.569 364 S N 7.834 123.379 115.700 -0.259 0.000 2.516 364 S HA 0.403 4.870 4.470 -0.004 0.000 0.268 364 S C -0.500 174.021 174.600 -0.132 0.000 1.251 364 S CA -0.450 57.675 58.200 -0.126 0.000 1.153 364 S CB 0.055 63.193 63.200 -0.102 0.000 1.009 364 S HN 0.384 nan 8.310 nan 0.000 0.479 365 F N 2.469 122.409 119.950 -0.017 0.000 2.418 365 F HA 0.358 4.882 4.527 -0.006 0.000 0.341 365 F C 1.094 176.870 175.800 -0.040 0.000 1.120 365 F CA 0.114 58.101 58.000 -0.022 0.000 1.232 365 F CB 0.689 39.644 39.000 -0.075 0.000 1.175 365 F HN 0.339 nan 8.300 nan 0.000 0.569 366 Q N 3.967 123.750 119.800 -0.028 0.000 2.309 366 Q HA 0.213 4.550 4.340 -0.004 0.000 0.273 366 Q C -2.112 173.656 176.000 -0.387 0.000 1.040 366 Q CA -1.791 53.814 55.803 -0.330 0.000 0.834 366 Q CB 2.688 31.050 28.738 -0.626 0.000 1.345 366 Q HN 0.242 nan 8.270 nan 0.000 0.414 367 P HA -0.106 nan 4.420 nan 0.000 0.229 367 P C 0.867 178.148 177.300 -0.031 0.000 1.160 367 P CA 1.000 63.932 63.100 -0.279 0.000 0.777 367 P CB 0.229 31.713 31.700 -0.361 0.000 0.814 368 G N -1.112 107.614 108.800 -0.123 0.000 2.650 368 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.214 368 G HA3 -0.141 3.817 3.960 -0.004 0.000 0.214 368 G C 0.411 175.388 174.900 0.129 0.000 1.136 368 G CA -0.050 45.084 45.100 0.056 0.000 0.789 368 G HN 0.414 nan 8.290 nan 0.000 0.536 369 H N 0.183 119.280 119.070 0.045 0.000 3.356 369 H HA 0.327 4.881 4.556 -0.003 0.000 0.260 369 H C -0.295 175.093 175.328 0.101 0.000 1.570 369 H CA -0.481 55.583 56.048 0.025 0.000 1.547 369 H CB 0.223 29.955 29.762 -0.050 0.000 1.774 369 H HN 0.171 nan 8.280 nan 0.000 0.542 370 I N 3.046 123.754 120.570 0.230 0.000 2.693 370 I HA 0.393 4.561 4.170 -0.004 0.000 0.303 370 I C -0.371 175.840 176.117 0.157 0.000 1.025 370 I CA -1.066 60.374 61.300 0.232 0.000 1.086 370 I CB 1.327 39.313 38.000 -0.024 0.000 1.268 370 I HN 0.254 nan 8.210 nan 0.000 0.440 371 V N 3.359 123.367 119.914 0.158 0.000 3.158 371 V HA 0.589 4.706 4.120 -0.004 0.000 0.315 371 V C -0.133 176.051 176.094 0.151 0.000 1.148 371 V CA -1.116 61.264 62.300 0.133 0.000 1.042 371 V CB 1.531 33.362 31.823 0.013 0.000 1.101 371 V HN 0.874 nan 8.190 nan 0.000 0.448 372 R N 0.541 121.112 120.500 0.118 0.000 2.458 372 R HA 0.445 4.783 4.340 -0.004 0.000 0.303 372 R C 1.047 177.263 176.300 -0.140 0.000 1.013 372 R CA 1.365 57.441 56.100 -0.040 0.000 1.026 372 R CB -0.078 30.256 30.300 0.057 0.000 0.948 372 R HN 1.913 nan 8.270 nan 0.000 0.417 373 G N 2.232 110.857 108.800 -0.291 0.000 2.211 373 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.201 373 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.201 373 G C -0.558 174.195 174.900 -0.246 0.000 0.997 373 G CA -0.103 44.855 45.100 -0.236 0.000 0.652 373 G HN 0.554 nan 8.290 nan 0.000 0.500 374 V N 0.356 120.112 119.914 -0.263 0.000 2.876 374 V HA 0.842 4.959 4.120 -0.004 0.000 0.312 374 V C -0.781 175.207 176.094 -0.177 0.000 1.085 374 V CA -0.523 61.676 62.300 -0.167 0.000 0.945 374 V CB 2.145 33.878 31.823 -0.150 0.000 1.017 374 V HN 0.296 nan 8.190 nan 0.000 0.428 375 D N 0.464 120.792 120.400 -0.120 0.000 2.602 375 D HA 0.547 5.185 4.640 -0.004 0.000 0.236 375 D C -0.948 175.342 176.300 -0.016 0.000 1.209 375 D CA -0.425 53.479 54.000 -0.159 0.000 0.831 375 D CB 1.864 42.570 40.800 -0.156 0.000 1.478 375 D HN 0.216 nan 8.370 nan 0.000 0.438 376 F N 0.018 120.126 119.950 0.264 0.000 2.368 376 F HA 0.440 4.967 4.527 -0.000 0.000 0.308 376 F C 1.583 177.436 175.800 0.088 0.000 1.198 376 F CA -0.210 57.918 58.000 0.213 0.000 1.130 376 F CB 0.968 40.050 39.000 0.138 0.000 1.300 376 F HN 0.219 nan 8.300 nan 0.000 0.537 377 T N -2.966 111.711 114.554 0.205 0.000 2.883 377 T HA 0.371 4.718 4.350 -0.004 0.000 0.284 377 T C -0.117 174.604 174.700 0.035 0.000 1.041 377 T CA -0.867 61.279 62.100 0.077 0.000 1.007 377 T CB 1.492 70.362 68.868 0.003 0.000 1.220 377 T HN 0.421 nan 8.240 nan 0.000 0.552 378 E N 0.745 120.963 120.200 0.030 0.000 2.365 378 E HA 0.146 4.494 4.350 -0.004 0.000 0.188 378 E C -0.172 176.438 176.600 0.016 0.000 1.102 378 E CA -0.119 56.291 56.400 0.017 0.000 0.927 378 E CB -0.277 29.442 29.700 0.030 0.000 1.073 378 E HN 0.515 nan 8.360 nan 0.000 0.467 379 D N 0.878 121.271 120.400 -0.013 0.000 2.389 379 D HA -0.027 4.610 4.640 -0.004 0.000 0.263 379 D C -1.648 174.627 176.300 -0.042 0.000 1.255 379 D CA -1.860 52.147 54.000 0.012 0.000 0.914 379 D CB 1.148 41.896 40.800 -0.088 0.000 1.116 379 D HN -0.027 nan 8.370 nan 0.000 0.502 380 P HA -0.132 nan 4.420 nan 0.000 0.219 380 P C 1.465 178.755 177.300 -0.016 0.000 1.146 380 P CA 0.331 63.415 63.100 -0.026 0.000 0.808 380 P CB 0.281 31.956 31.700 -0.042 0.000 0.779 381 L N -1.050 120.195 121.223 0.037 0.000 2.072 381 L HA -0.052 4.285 4.340 -0.004 0.000 0.205 381 L C 2.110 178.905 176.870 -0.125 0.000 1.079 381 L CA 1.513 56.388 54.840 0.059 0.000 0.752 381 L CB -1.405 40.803 42.059 0.248 0.000 0.906 381 L HN -0.133 nan 8.230 nan 0.000 0.436 382 L N -0.772 120.191 121.223 -0.434 0.000 2.083 382 L HA -0.184 4.153 4.340 -0.004 0.000 0.209 382 L C 2.465 179.109 176.870 -0.376 0.000 1.083 382 L CA 1.643 56.071 54.840 -0.687 0.000 0.752 382 L CB -0.782 40.671 42.059 -1.010 0.000 0.899 382 L HN 0.346 nan 8.230 nan 0.000 0.433 383 Q N -0.267 119.369 119.800 -0.272 0.000 2.096 383 Q HA -0.149 4.189 4.340 -0.004 0.000 0.204 383 Q C 2.108 178.011 176.000 -0.161 0.000 0.982 383 Q CA 1.757 57.429 55.803 -0.218 0.000 0.850 383 Q CB -0.858 27.796 28.738 -0.140 0.000 0.901 383 Q HN 0.665 nan 8.270 nan 0.000 0.422 384 G N 0.458 109.193 108.800 -0.107 0.000 2.448 384 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.218 384 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.218 384 G C 1.546 176.449 174.900 0.004 0.000 1.135 384 G CA 0.159 45.238 45.100 -0.035 0.000 0.784 384 G HN 0.245 nan 8.290 nan 0.000 0.543 385 R N -0.119 120.341 120.500 -0.066 0.000 2.096 385 R HA 0.054 4.391 4.340 -0.004 0.000 0.235 385 R C 2.524 178.812 176.300 -0.019 0.000 1.127 385 R CA 0.832 56.924 56.100 -0.013 0.000 0.968 385 R CB -0.467 29.743 30.300 -0.150 0.000 0.861 385 R HN 0.325 nan 8.270 nan 0.000 0.440 386 L N -0.501 120.630 121.223 -0.153 0.000 2.043 386 L HA -0.263 4.074 4.340 -0.004 0.000 0.212 386 L C 2.456 179.303 176.870 -0.038 0.000 1.075 386 L CA 1.578 56.308 54.840 -0.183 0.000 0.752 386 L CB -0.627 41.225 42.059 -0.347 0.000 0.891 386 L HN 0.246 nan 8.230 nan 0.000 0.432 387 Y N 0.000 120.246 120.300 -0.090 0.000 2.153 387 Y HA -0.235 4.316 4.550 0.002 0.000 0.289 387 Y C 2.984 178.876 175.900 -0.014 0.000 1.127 387 Y CA 1.715 59.787 58.100 -0.046 0.000 1.131 387 Y CB -0.301 38.130 38.460 -0.049 0.000 0.995 387 Y HN 0.048 nan 8.280 nan 0.000 0.505 388 S N -0.622 115.078 115.700 -0.001 0.000 2.359 388 S HA -0.243 4.224 4.470 -0.004 0.000 0.224 388 S C 1.880 176.364 174.600 -0.194 0.000 1.035 388 S CA 1.764 59.894 58.200 -0.118 0.000 1.018 388 S CB -0.778 62.417 63.200 -0.009 0.000 0.876 388 S HN 0.615 nan 8.310 nan 0.000 0.448 389 Y N 0.747 120.907 120.300 -0.234 0.000 2.293 389 Y HA 0.071 4.618 4.550 -0.005 0.000 0.291 389 Y C 2.087 177.834 175.900 -0.255 0.000 1.137 389 Y CA 0.798 58.761 58.100 -0.227 0.000 1.202 389 Y CB -0.434 37.898 38.460 -0.214 0.000 0.990 389 Y HN 0.285 nan 8.280 nan 0.000 0.537 390 L N 0.115 121.276 121.223 -0.102 0.000 2.072 390 L HA -0.136 4.201 4.340 -0.004 0.000 0.205 390 L C 1.933 178.699 176.870 -0.172 0.000 1.079 390 L CA 1.979 56.755 54.840 -0.106 0.000 0.752 390 L CB -0.697 41.328 42.059 -0.057 0.000 0.906 390 L HN 0.141 nan 8.230 nan 0.000 0.436 391 D N -1.845 118.370 120.400 -0.310 0.000 2.144 391 D HA -0.224 4.413 4.640 -0.004 0.000 0.200 391 D C 2.074 178.238 176.300 -0.226 0.000 0.978 391 D CA 1.511 55.324 54.000 -0.312 0.000 0.833 391 D CB -0.023 40.442 40.800 -0.559 0.000 0.961 391 D HN 0.294 nan 8.370 nan 0.000 0.470 392 T N -1.050 113.353 114.554 -0.251 0.000 2.962 392 T HA -0.100 4.247 4.350 -0.004 0.000 0.270 392 T C 1.585 176.142 174.700 -0.238 0.000 1.088 392 T CA 0.875 62.841 62.100 -0.223 0.000 1.127 392 T CB -0.178 68.536 68.868 -0.257 0.000 0.883 392 T HN 0.105 nan 8.240 nan 0.000 0.493 393 Q N 0.729 120.335 119.800 -0.322 0.000 2.224 393 Q HA 0.108 4.445 4.340 -0.004 0.000 0.203 393 Q C 2.342 178.212 176.000 -0.216 0.000 0.970 393 Q CA 0.748 56.289 55.803 -0.437 0.000 0.865 393 Q CB -0.482 27.505 28.738 -1.253 0.000 0.922 393 Q HN 0.526 nan 8.270 nan 0.000 0.445 394 L N 0.565 121.723 121.223 -0.108 0.000 2.131 394 L HA -0.178 4.159 4.340 -0.004 0.000 0.210 394 L C 2.122 178.983 176.870 -0.016 0.000 1.092 394 L CA 1.044 55.892 54.840 0.015 0.000 0.759 394 L CB -0.416 41.654 42.059 0.019 0.000 0.903 394 L HN 0.225 nan 8.230 nan 0.000 0.435 395 N N 0.349 119.006 118.700 -0.071 0.000 2.148 395 N HA -0.114 4.624 4.740 -0.004 0.000 0.186 395 N C 1.984 177.430 175.510 -0.106 0.000 1.031 395 N CA 1.186 54.192 53.050 -0.073 0.000 0.848 395 N CB 0.069 38.506 38.487 -0.083 0.000 1.005 395 N HN 0.047 nan 8.380 nan 0.000 0.427 396 R N -0.949 119.437 120.500 -0.190 0.000 2.073 396 R HA -0.057 4.281 4.340 -0.004 0.000 0.234 396 R C 1.389 177.468 176.300 -0.369 0.000 1.134 396 R CA 1.386 57.289 56.100 -0.328 0.000 0.952 396 R CB -0.276 29.712 30.300 -0.521 0.000 0.850 396 R HN 0.503 nan 8.270 nan 0.000 0.433 397 H N -0.473 118.555 119.070 -0.070 0.000 2.648 397 H HA 0.232 4.785 4.556 -0.005 0.000 0.265 397 H C 0.120 175.466 175.328 0.031 0.000 0.961 397 H CA 0.052 56.096 56.048 -0.007 0.000 1.185 397 H CB 0.520 30.302 29.762 0.033 0.000 1.449 397 H HN 0.085 nan 8.280 nan 0.000 0.523 398 R N 0.263 120.824 120.500 0.102 0.000 3.333 398 R HA -0.140 4.198 4.340 -0.004 0.000 0.256 398 R C 0.056 176.412 176.300 0.093 0.000 1.010 398 R CA 0.596 56.741 56.100 0.074 0.000 0.680 398 R CB -1.719 28.610 30.300 0.049 0.000 1.102 398 R HN 0.573 nan 8.270 nan 0.000 0.440 399 G N -1.063 107.818 108.800 0.135 0.000 2.355 399 G HA2 0.319 4.277 3.960 -0.004 0.000 0.296 399 G HA3 0.319 4.277 3.960 -0.004 0.000 0.296 399 G C -2.873 172.123 174.900 0.160 0.000 1.507 399 G CA -0.817 44.346 45.100 0.106 0.000 0.823 399 G HN -0.085 nan 8.290 nan 0.000 0.569 400 P HA 0.144 nan 4.420 nan 0.000 0.255 400 P C 0.202 177.285 177.300 -0.361 0.000 1.248 400 P CA 0.163 63.220 63.100 -0.071 0.000 0.807 400 P CB 0.409 32.059 31.700 -0.083 0.000 1.150 401 N N 0.408 118.944 118.700 -0.272 0.000 2.451 401 N HA 0.106 4.844 4.740 -0.004 0.000 0.264 401 N C 0.852 176.144 175.510 -0.364 0.000 1.167 401 N CA -0.249 52.573 53.050 -0.380 0.000 0.898 401 N CB -0.499 37.812 38.487 -0.292 0.000 1.176 401 N HN 0.256 nan 8.380 nan 0.000 0.507 402 F N 0.194 120.016 119.950 -0.213 0.000 2.407 402 F HA 0.174 4.698 4.527 -0.005 0.000 0.299 402 F C 1.682 177.294 175.800 -0.313 0.000 1.097 402 F CA 0.446 58.224 58.000 -0.369 0.000 1.422 402 F CB -0.041 38.618 39.000 -0.567 0.000 1.067 402 F HN -0.108 nan 8.300 nan 0.000 0.539 403 E N 1.124 121.076 120.200 -0.414 0.000 2.274 403 E HA -0.146 4.202 4.350 -0.004 0.000 0.194 403 E C 1.897 178.402 176.600 -0.159 0.000 0.996 403 E CA 0.766 57.044 56.400 -0.203 0.000 0.840 403 E CB -0.416 29.138 29.700 -0.243 0.000 0.772 403 E HN 0.693 nan 8.360 nan 0.000 0.491 404 Q N 0.228 119.875 119.800 -0.255 0.000 2.436 404 Q HA 0.051 4.388 4.340 -0.004 0.000 0.209 404 Q C 0.607 176.553 176.000 -0.089 0.000 0.965 404 Q CA 0.092 55.765 55.803 -0.217 0.000 0.910 404 Q CB 0.052 28.483 28.738 -0.512 0.000 0.980 404 Q HN 0.235 nan 8.270 nan 0.000 0.491 405 L N 2.169 123.329 121.223 -0.104 0.000 2.490 405 L HA -0.029 4.308 4.340 -0.004 0.000 0.274 405 L C -1.462 175.381 176.870 -0.044 0.000 1.201 405 L CA -1.187 53.611 54.840 -0.070 0.000 0.869 405 L CB 0.085 42.082 42.059 -0.104 0.000 1.123 405 L HN -0.082 nan 8.230 nan 0.000 0.484 406 P HA -0.236 nan 4.420 nan 0.000 0.217 406 P C 1.517 178.780 177.300 -0.063 0.000 1.151 406 P CA 1.200 64.284 63.100 -0.027 0.000 0.849 406 P CB 0.213 31.900 31.700 -0.022 0.000 0.787 407 I N -0.948 119.562 120.570 -0.100 0.000 2.439 407 I HA -0.119 4.048 4.170 -0.004 0.000 0.251 407 I C 1.451 177.499 176.117 -0.115 0.000 1.139 407 I CA 1.548 62.750 61.300 -0.164 0.000 1.438 407 I CB -0.578 37.249 38.000 -0.289 0.000 1.085 407 I HN -0.143 nan 8.210 nan 0.000 0.427 408 N N 0.494 119.132 118.700 -0.103 0.000 2.415 408 N HA 0.040 4.778 4.740 -0.004 0.000 0.176 408 N C 0.467 175.967 175.510 -0.016 0.000 1.042 408 N CA 0.213 53.210 53.050 -0.089 0.000 0.902 408 N CB -0.098 38.335 38.487 -0.090 0.000 0.986 408 N HN 0.312 nan 8.380 nan 0.000 0.447 409 R N 1.882 122.394 120.500 0.020 0.000 2.585 409 R HA 0.077 4.414 4.340 -0.004 0.000 0.275 409 R C -2.065 174.298 176.300 0.104 0.000 1.018 409 R CA -0.746 55.388 56.100 0.057 0.000 1.072 409 R CB 0.115 30.452 30.300 0.063 0.000 0.953 409 R HN 0.148 nan 8.270 nan 0.000 0.419 410 P HA 0.015 nan 4.420 nan 0.000 0.278 410 P C 0.535 177.882 177.300 0.079 0.000 1.258 410 P CA -0.257 62.909 63.100 0.110 0.000 0.811 410 P CB 0.926 32.647 31.700 0.035 0.000 1.063 411 V N -1.638 118.336 119.914 0.100 0.000 3.506 411 V HA -0.017 4.100 4.120 -0.004 0.000 0.263 411 V C 1.696 177.810 176.094 0.034 0.000 1.203 411 V CA 1.575 63.902 62.300 0.046 0.000 1.133 411 V CB -1.355 30.502 31.823 0.058 0.000 0.802 411 V HN 0.596 nan 8.190 nan 0.000 0.459 412 S N -0.002 115.724 115.700 0.044 0.000 2.528 412 S HA 0.510 4.978 4.470 -0.004 0.000 0.219 412 S C 1.196 175.811 174.600 0.024 0.000 0.985 412 S CA 0.495 58.721 58.200 0.043 0.000 0.914 412 S CB -0.285 62.951 63.200 0.060 0.000 0.776 412 S HN 1.982 nan 8.310 nan 0.000 0.526 413 G N -0.102 108.683 108.800 -0.025 0.000 2.675 413 G HA2 0.068 4.025 3.960 -0.004 0.000 0.686 413 G HA3 0.068 4.025 3.960 -0.004 0.000 0.686 413 G C -1.108 173.695 174.900 -0.161 0.000 1.215 413 G CA -0.596 44.435 45.100 -0.115 0.000 0.777 413 G HN 0.876 nan 8.290 nan 0.000 0.638 414 V N 3.562 123.233 119.914 -0.404 0.000 2.483 414 V HA 0.687 4.805 4.120 -0.004 0.000 0.297 414 V C -0.530 175.215 176.094 -0.582 0.000 1.027 414 V CA -0.827 61.294 62.300 -0.299 0.000 0.855 414 V CB 1.876 33.670 31.823 -0.048 0.000 0.995 414 V HN 0.880 nan 8.190 nan 0.000 0.424 415 H N 4.907 123.979 119.070 0.004 0.000 3.172 415 H HA 0.534 5.087 4.556 -0.004 0.000 0.322 415 H C -0.748 174.592 175.328 0.019 0.000 1.003 415 H CA -0.484 55.578 56.048 0.024 0.000 1.466 415 H CB 2.170 31.942 29.762 0.016 0.000 1.673 415 H HN 0.916 nan 8.280 nan 0.000 0.512 416 N N 0.809 119.577 118.700 0.113 0.000 3.277 416 N HA 0.061 4.799 4.740 -0.004 0.000 0.278 416 N C -0.831 174.727 175.510 0.080 0.000 1.544 416 N CA -0.865 52.201 53.050 0.027 0.000 0.869 416 N CB 0.380 38.733 38.487 -0.223 0.000 1.584 416 N HN 0.233 nan 8.380 nan 0.000 0.564 417 N N -2.043 116.728 118.700 0.119 0.000 2.327 417 N HA 0.103 4.840 4.740 -0.004 0.000 0.231 417 N C -0.832 174.816 175.510 0.229 0.000 1.130 417 N CA -0.252 52.899 53.050 0.167 0.000 0.845 417 N CB -0.168 38.416 38.487 0.160 0.000 1.073 417 N HN 0.368 nan 8.380 nan 0.000 0.496 418 H N 1.127 120.193 119.070 -0.006 0.000 2.800 418 H HA 0.272 4.826 4.556 -0.004 0.000 0.291 418 H C 0.130 175.368 175.328 -0.150 0.000 1.076 418 H CA -0.436 55.588 56.048 -0.040 0.000 1.452 418 H CB 0.688 30.441 29.762 -0.016 0.000 1.461 418 H HN -0.016 nan 8.280 nan 0.000 0.488 419 R N 2.643 123.143 120.500 -0.000 0.000 2.854 419 R HA 0.209 4.547 4.340 -0.004 0.000 0.271 419 R C -0.030 176.258 176.300 -0.020 0.000 0.996 419 R CA -0.787 55.272 56.100 -0.068 0.000 0.961 419 R CB 1.388 31.674 30.300 -0.023 0.000 1.182 419 R HN 0.819 nan 8.270 nan 0.000 0.479 420 D N -0.419 119.977 120.400 -0.007 0.000 3.496 420 D HA -0.153 4.484 4.640 -0.004 0.000 0.238 420 D C 0.464 176.744 176.300 -0.032 0.000 1.707 420 D CA 1.934 55.931 54.000 -0.006 0.000 1.150 420 D CB -1.012 39.788 40.800 0.001 0.000 0.759 420 D HN 0.876 nan 8.370 nan 0.000 0.936 421 G N -1.013 107.768 108.800 -0.030 0.000 2.712 421 G HA2 0.152 4.109 3.960 -0.004 0.000 0.683 421 G HA3 0.152 4.109 3.960 -0.004 0.000 0.683 421 G C -0.802 174.075 174.900 -0.038 0.000 1.320 421 G CA 0.321 45.397 45.100 -0.041 0.000 0.847 421 G HN 0.646 nan 8.290 nan 0.000 0.553 422 Q N 0.323 120.104 119.800 -0.031 0.000 2.296 422 Q HA 0.518 4.855 4.340 -0.004 0.000 0.262 422 Q C 1.190 177.168 176.000 -0.037 0.000 0.981 422 Q CA 1.779 57.570 55.803 -0.020 0.000 0.905 422 Q CB 0.574 29.313 28.738 0.002 0.000 1.186 422 Q HN 2.505 nan 8.270 nan 0.000 0.399 423 G N 3.323 112.103 108.800 -0.033 0.000 2.272 423 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.280 423 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.280 423 G C -0.344 174.496 174.900 -0.099 0.000 1.067 423 G CA 0.337 45.409 45.100 -0.046 0.000 0.902 423 G HN 0.624 nan 8.290 nan 0.000 0.500 424 Q N -0.111 119.632 119.800 -0.094 0.000 2.262 424 Q HA 0.647 4.984 4.340 -0.004 0.000 0.272 424 Q C 1.156 177.077 176.000 -0.131 0.000 1.076 424 Q CA 0.986 56.706 55.803 -0.139 0.000 0.905 424 Q CB 0.902 29.604 28.738 -0.059 0.000 1.182 424 Q HN 0.876 nan 8.270 nan 0.000 0.390 425 A N 4.921 127.581 122.820 -0.266 0.000 2.220 425 A HA 0.200 4.517 4.320 -0.004 0.000 0.211 425 A C -0.419 177.199 177.584 0.057 0.000 1.176 425 A CA -0.125 51.824 52.037 -0.147 0.000 0.834 425 A CB 0.146 19.030 19.000 -0.192 0.000 0.868 425 A HN 0.701 nan 8.150 nan 0.000 0.488 426 W N -1.019 120.244 121.300 -0.062 0.000 2.578 426 W HA 0.676 5.334 4.660 -0.003 0.000 0.364 426 W C -0.493 175.955 176.519 -0.118 0.000 1.144 426 W CA -1.531 55.727 57.345 -0.146 0.000 1.242 426 W CB 0.338 29.611 29.460 -0.312 0.000 1.382 426 W HN -0.160 nan 8.180 nan 0.000 0.625 427 I N 2.075 122.700 120.570 0.091 0.000 2.537 427 I HA 0.092 4.259 4.170 -0.004 0.000 0.276 427 I C -0.659 175.464 176.117 0.010 0.000 1.063 427 I CA -0.844 60.495 61.300 0.064 0.000 1.144 427 I CB 0.445 38.473 38.000 0.047 0.000 1.252 427 I HN 0.204 nan 8.210 nan 0.000 0.480 428 H N 4.614 123.743 119.070 0.098 0.000 2.848 428 H HA 0.139 4.693 4.556 -0.004 0.000 0.341 428 H C 0.760 176.103 175.328 0.025 0.000 1.060 428 H CA 0.321 56.413 56.048 0.073 0.000 1.444 428 H CB 1.134 30.950 29.762 0.091 0.000 1.446 428 H HN 0.408 nan 8.280 nan 0.000 0.583 429 K N 1.502 121.970 120.400 0.113 0.000 2.262 429 K HA -0.031 4.287 4.320 -0.004 0.000 0.200 429 K C 0.439 177.067 176.600 0.046 0.000 1.049 429 K CA 0.148 56.467 56.287 0.053 0.000 0.979 429 K CB 0.263 32.778 32.500 0.024 0.000 0.773 429 K HN 0.393 nan 8.250 nan 0.000 0.474 430 N N 2.353 121.100 118.700 0.079 0.000 2.406 430 N HA -0.020 4.718 4.740 -0.004 0.000 0.265 430 N C 0.815 176.322 175.510 -0.005 0.000 1.203 430 N CA -0.076 53.010 53.050 0.060 0.000 0.945 430 N CB 0.383 38.932 38.487 0.102 0.000 1.165 430 N HN 0.185 nan 8.380 nan 0.000 0.485 431 I N 0.542 121.050 120.570 -0.104 0.000 2.761 431 I HA 0.051 4.218 4.170 -0.004 0.000 0.261 431 I C -0.294 175.702 176.117 -0.202 0.000 1.198 431 I CA 0.623 61.781 61.300 -0.237 0.000 1.482 431 I CB -0.310 37.499 38.000 -0.319 0.000 1.100 431 I HN 0.371 nan 8.210 nan 0.000 0.445 432 H N 3.696 122.821 119.070 0.092 0.000 2.914 432 H HA 0.210 4.763 4.556 -0.005 0.000 0.264 432 H C -0.230 175.087 175.328 -0.019 0.000 1.433 432 H CA -0.436 55.651 56.048 0.066 0.000 1.342 432 H CB -0.307 29.369 29.762 -0.144 0.000 1.582 432 H HN 0.365 nan 8.280 nan 0.000 0.525 433 H N 2.533 121.668 119.070 0.108 0.000 2.483 433 H HA 0.192 4.746 4.556 -0.004 0.000 0.224 433 H C -0.908 174.561 175.328 0.234 0.000 1.690 433 H CA -1.076 55.036 56.048 0.106 0.000 1.217 433 H CB -1.205 28.612 29.762 0.091 0.000 1.619 433 H HN 0.640 nan 8.280 nan 0.000 0.528 434 Y N -1.852 118.484 120.300 0.060 0.000 2.662 434 Y HA 0.654 5.201 4.550 -0.005 0.000 0.334 434 Y C -1.454 174.467 175.900 0.035 0.000 1.185 434 Y CA -1.279 56.817 58.100 -0.006 0.000 1.074 434 Y CB 0.614 39.037 38.460 -0.062 0.000 1.330 434 Y HN 0.124 nan 8.280 nan 0.000 0.458 435 S N 2.458 118.258 115.700 0.167 0.000 2.547 435 S HA 0.707 5.174 4.470 -0.004 0.000 0.281 435 S C -2.640 172.040 174.600 0.133 0.000 1.118 435 S CA -1.051 57.204 58.200 0.092 0.000 0.947 435 S CB 1.626 64.849 63.200 0.038 0.000 1.053 435 S HN 0.742 nan 8.310 nan 0.000 0.482 436 P HA 0.687 nan 4.420 nan 0.000 0.278 436 P C -0.991 176.390 177.300 0.135 0.000 1.266 436 P CA -0.521 62.625 63.100 0.078 0.000 0.807 436 P CB 1.093 32.828 31.700 0.058 0.000 1.094 437 S N -0.853 114.879 115.700 0.053 0.000 2.548 437 S HA 0.196 4.663 4.470 -0.004 0.000 0.278 437 S C -0.239 174.381 174.600 0.033 0.000 1.150 437 S CA -0.665 57.569 58.200 0.057 0.000 0.907 437 S CB 0.577 63.635 63.200 -0.236 0.000 1.108 437 S HN 0.532 nan 8.310 nan 0.000 0.459 438 Y N 5.012 125.297 120.300 -0.026 0.000 2.314 438 Y HA 0.272 4.819 4.550 -0.005 0.000 0.294 438 Y C 1.490 177.327 175.900 -0.105 0.000 1.119 438 Y CA 1.463 59.535 58.100 -0.046 0.000 1.179 438 Y CB -0.152 38.297 38.460 -0.020 0.000 1.025 438 Y HN 0.698 nan 8.280 nan 0.000 0.541 439 L N 0.965 122.045 121.223 -0.239 0.000 2.083 439 L HA -0.234 4.103 4.340 -0.004 0.000 0.209 439 L C 1.561 178.098 176.870 -0.555 0.000 1.083 439 L CA 1.832 56.351 54.840 -0.535 0.000 0.752 439 L CB -0.713 40.839 42.059 -0.844 0.000 0.899 439 L HN 0.426 nan 8.230 nan 0.000 0.433 440 N N -0.573 117.895 118.700 -0.387 0.000 2.336 440 N HA -0.066 4.672 4.740 -0.004 0.000 0.189 440 N C 0.269 175.734 175.510 -0.074 0.000 1.113 440 N CA -0.028 52.925 53.050 -0.161 0.000 0.858 440 N CB -0.095 38.338 38.487 -0.089 0.000 0.970 440 N HN 0.122 nan 8.380 nan 0.000 0.471 441 K N -0.999 119.301 120.400 -0.166 0.000 3.160 441 K HA -0.159 4.158 4.320 -0.004 0.000 0.280 441 K C 0.577 177.140 176.600 -0.063 0.000 1.154 441 K CA 0.425 56.663 56.287 -0.082 0.000 0.822 441 K CB -2.062 30.453 32.500 0.025 0.000 1.239 441 K HN 0.553 nan 8.250 nan 0.000 0.489 442 G N -0.474 108.237 108.800 -0.149 0.000 2.198 442 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.257 442 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.257 442 G C -0.477 174.115 174.900 -0.513 0.000 1.042 442 G CA 0.532 45.457 45.100 -0.292 0.000 0.791 442 G HN 0.372 nan 8.290 nan 0.000 0.502 443 Y N -0.136 120.123 120.300 -0.068 0.000 2.442 443 Y HA 0.529 5.076 4.550 -0.004 0.000 0.344 443 Y C -1.905 173.972 175.900 -0.038 0.000 0.976 443 Y CA -2.356 55.713 58.100 -0.051 0.000 1.040 443 Y CB 2.323 40.747 38.460 -0.061 0.000 1.228 443 Y HN 0.024 nan 8.280 nan 0.000 0.451 444 P HA 0.156 nan 4.420 nan 0.000 0.268 444 P C -0.716 176.599 177.300 0.025 0.000 1.204 444 P CA 0.048 63.230 63.100 0.136 0.000 0.768 444 P CB 1.011 32.783 31.700 0.121 0.000 0.842 445 A N 3.631 126.452 122.820 0.003 0.000 2.279 445 A HA 0.341 4.658 4.320 -0.004 0.000 0.303 445 A C 0.275 177.836 177.584 -0.039 0.000 1.108 445 A CA -0.558 51.393 52.037 -0.143 0.000 0.830 445 A CB 0.326 19.170 19.000 -0.261 0.000 1.106 445 A HN 0.492 nan 8.150 nan 0.000 0.493 446 Q N 0.033 119.802 119.800 -0.052 0.000 2.314 446 Q HA 0.497 4.834 4.340 -0.004 0.000 0.258 446 Q C -0.213 175.796 176.000 0.015 0.000 0.954 446 Q CA 0.183 55.985 55.803 -0.001 0.000 0.890 446 Q CB 1.380 30.116 28.738 -0.004 0.000 1.210 446 Q HN 0.764 nan 8.270 nan 0.000 0.410 447 A N 3.183 126.032 122.820 0.048 0.000 2.365 447 A HA 0.699 5.016 4.320 -0.004 0.000 0.318 447 A C -0.289 177.344 177.584 0.081 0.000 1.091 447 A CA -0.581 51.492 52.037 0.060 0.000 0.763 447 A CB 0.934 19.981 19.000 0.078 0.000 1.248 447 A HN 0.879 nan 8.150 nan 0.000 0.442 448 N N 0.223 118.959 118.700 0.060 0.000 3.550 448 N HA 0.203 4.941 4.740 -0.004 0.000 0.345 448 N C 0.698 176.212 175.510 0.007 0.000 1.647 448 N CA -0.073 53.014 53.050 0.062 0.000 0.737 448 N CB 0.121 38.623 38.487 0.025 0.000 2.178 448 N HN 0.515 nan 8.380 nan 0.000 0.638 449 Q N -0.859 118.860 119.800 -0.136 0.000 2.050 449 Q HA -0.125 4.213 4.340 -0.004 0.000 0.202 449 Q C 1.055 176.881 176.000 -0.289 0.000 0.980 449 Q CA 2.969 58.490 55.803 -0.471 0.000 0.840 449 Q CB -0.367 27.826 28.738 -0.908 0.000 0.898 449 Q HN 0.842 nan 8.270 nan 0.000 0.424 450 T N -2.893 111.548 114.554 -0.188 0.000 3.051 450 T HA 0.192 4.539 4.350 -0.004 0.000 0.255 450 T C 0.405 175.064 174.700 -0.068 0.000 1.085 450 T CA 0.186 62.210 62.100 -0.127 0.000 1.109 450 T CB 0.792 69.596 68.868 -0.106 0.000 0.921 450 T HN 0.091 nan 8.240 nan 0.000 0.488 451 V N 0.032 119.919 119.914 -0.044 0.000 2.760 451 V HA 0.633 4.751 4.120 -0.004 0.000 0.309 451 V C 0.840 176.939 176.094 0.009 0.000 1.077 451 V CA 0.384 62.675 62.300 -0.015 0.000 0.910 451 V CB 1.090 32.905 31.823 -0.013 0.000 1.008 451 V HN 0.722 nan 8.190 nan 0.000 0.424 452 G N 5.128 113.941 108.800 0.020 0.000 2.162 452 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.260 452 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.260 452 G C 0.521 175.454 174.900 0.055 0.000 0.976 452 G CA 0.371 45.495 45.100 0.040 0.000 0.655 452 G HN 1.385 nan 8.290 nan 0.000 0.533 453 R N -1.158 119.371 120.500 0.049 0.000 3.322 453 R HA -0.153 4.185 4.340 -0.004 0.000 0.253 453 R C 1.171 177.540 176.300 0.115 0.000 0.987 453 R CA 0.821 56.965 56.100 0.073 0.000 0.666 453 R CB -2.105 28.234 30.300 0.066 0.000 1.072 453 R HN 1.413 nan 8.270 nan 0.000 0.447 454 G N 0.302 109.180 108.800 0.130 0.000 2.580 454 G HA2 0.377 4.334 3.960 -0.004 0.000 0.278 454 G HA3 0.377 4.334 3.960 -0.004 0.000 0.278 454 G C -0.303 174.761 174.900 0.274 0.000 1.212 454 G CA -0.658 44.553 45.100 0.185 0.000 0.939 454 G HN 0.213 nan 8.290 nan 0.000 0.513 455 F N 0.846 120.881 119.950 0.141 0.000 2.459 455 F HA 0.549 5.074 4.527 -0.004 0.000 0.346 455 F C -0.227 175.706 175.800 0.221 0.000 1.128 455 F CA -0.458 57.609 58.000 0.112 0.000 1.268 455 F CB 0.544 39.570 39.000 0.043 0.000 1.161 455 F HN 0.393 nan 8.300 nan 0.000 0.583 456 F N 2.033 121.572 119.950 -0.685 0.000 2.596 456 F HA 0.492 5.016 4.527 -0.004 0.000 0.311 456 F C -0.846 174.617 175.800 -0.562 0.000 1.116 456 F CA -1.091 56.685 58.000 -0.373 0.000 0.957 456 F CB 0.251 39.136 39.000 -0.191 0.000 1.250 456 F HN 0.290 nan 8.300 nan 0.000 0.444 457 T N 1.712 116.200 114.554 -0.109 0.000 2.926 457 T HA 0.178 4.525 4.350 -0.004 0.000 0.307 457 T C 0.124 174.806 174.700 -0.030 0.000 1.059 457 T CA -0.027 62.032 62.100 -0.068 0.000 1.122 457 T CB 0.511 69.460 68.868 0.136 0.000 0.972 457 T HN 0.762 nan 8.240 nan 0.000 0.545 458 T N 6.279 120.786 114.554 -0.080 0.000 2.778 458 T HA 0.041 4.388 4.350 -0.004 0.000 0.282 458 T C -1.302 173.448 174.700 0.083 0.000 0.983 458 T CA -0.919 61.183 62.100 0.002 0.000 1.193 458 T CB 0.410 69.267 68.868 -0.018 0.000 0.938 458 T HN 0.417 nan 8.240 nan 0.000 0.523 459 P HA -0.103 nan 4.420 nan 0.000 0.217 459 P C 1.682 179.016 177.300 0.057 0.000 1.151 459 P CA 0.882 64.037 63.100 0.092 0.000 0.849 459 P CB -0.009 31.735 31.700 0.075 0.000 0.787 460 G N -1.189 107.640 108.800 0.048 0.000 2.650 460 G HA2 -0.104 3.853 3.960 -0.004 0.000 0.214 460 G HA3 -0.104 3.853 3.960 -0.004 0.000 0.214 460 G C 0.773 175.691 174.900 0.031 0.000 1.136 460 G CA -0.146 44.973 45.100 0.032 0.000 0.789 460 G HN 0.217 nan 8.290 nan 0.000 0.536 461 R N 0.987 121.510 120.500 0.038 0.000 2.537 461 R HA 0.343 4.681 4.340 -0.004 0.000 0.280 461 R C 0.048 176.370 176.300 0.038 0.000 1.058 461 R CA 0.605 56.728 56.100 0.039 0.000 1.057 461 R CB 0.492 30.822 30.300 0.051 0.000 0.973 461 R HN 0.318 nan 8.270 nan 0.000 0.438 462 T N -1.324 113.248 114.554 0.031 0.000 2.883 462 T HA 0.736 5.083 4.350 -0.004 0.000 0.296 462 T C -0.856 173.858 174.700 0.024 0.000 1.117 462 T CA -1.013 61.103 62.100 0.027 0.000 1.006 462 T CB 2.155 71.035 68.868 0.019 0.000 1.191 462 T HN 0.569 nan 8.240 nan 0.000 0.508 463 A N 0.623 123.455 122.820 0.020 0.000 2.355 463 A HA 0.900 5.217 4.320 -0.004 0.000 0.324 463 A C -0.237 177.353 177.584 0.010 0.000 1.117 463 A CA -0.835 51.211 52.037 0.015 0.000 0.785 463 A CB 1.622 20.631 19.000 0.016 0.000 1.254 463 A HN 1.239 nan 8.150 nan 0.000 0.453 464 S N 0.316 116.019 115.700 0.005 0.000 2.584 464 S HA 0.706 5.173 4.470 -0.004 0.000 0.280 464 S C -0.383 174.216 174.600 -0.001 0.000 1.162 464 S CA 0.719 58.921 58.200 0.003 0.000 0.951 464 S CB 0.750 63.952 63.200 0.003 0.000 1.108 464 S HN 2.827 nan 8.310 nan 0.000 0.464 465 G N 1.546 110.345 108.800 -0.003 0.000 2.353 465 G HA2 0.176 4.134 3.960 -0.004 0.000 0.615 465 G HA3 0.176 4.134 3.960 -0.004 0.000 0.615 465 G C -0.910 173.986 174.900 -0.007 0.000 1.280 465 G CA -0.260 44.837 45.100 -0.005 0.000 1.000 465 G HN 1.495 nan 8.290 nan 0.000 0.516 466 V N 0.749 120.658 119.914 -0.009 0.000 2.775 466 V HA 0.573 4.690 4.120 -0.004 0.000 0.299 466 V C 1.031 177.116 176.094 -0.014 0.000 1.062 466 V CA -0.629 61.665 62.300 -0.010 0.000 1.063 466 V CB 0.904 32.721 31.823 -0.010 0.000 0.994 466 V HN 0.724 nan 8.190 nan 0.000 0.483 467 L N 6.659 127.874 121.223 -0.014 0.000 2.433 467 L HA 0.310 4.648 4.340 -0.004 0.000 0.275 467 L C 0.162 177.020 176.870 -0.020 0.000 1.128 467 L CA 0.278 55.107 54.840 -0.018 0.000 0.875 467 L CB -0.099 41.950 42.059 -0.016 0.000 1.171 467 L HN 0.927 nan 8.230 nan 0.000 0.463 468 N N 1.949 120.633 118.700 -0.026 0.000 2.260 468 N HA 0.402 5.139 4.740 -0.004 0.000 0.293 468 N C -0.816 174.672 175.510 -0.036 0.000 1.058 468 N CA -1.074 51.959 53.050 -0.029 0.000 0.824 468 N CB 1.474 39.943 38.487 -0.030 0.000 1.551 468 N HN 0.333 nan 8.380 nan 0.000 0.475 469 R N 1.391 121.872 120.500 -0.032 0.000 3.436 469 R HA 0.202 4.540 4.340 -0.004 0.000 0.247 469 R C -0.861 175.418 176.300 -0.035 0.000 1.434 469 R CA -0.297 55.782 56.100 -0.034 0.000 1.543 469 R CB -0.062 30.223 30.300 -0.026 0.000 1.289 469 R HN 0.730 nan 8.270 nan 0.000 0.664 470 E N 0.794 120.964 120.200 -0.050 0.000 2.407 470 E HA 0.250 4.597 4.350 -0.004 0.000 0.279 470 E C -1.244 175.297 176.600 -0.098 0.000 1.012 470 E CA -1.100 55.268 56.400 -0.054 0.000 0.800 470 E CB 1.067 30.744 29.700 -0.037 0.000 1.276 470 E HN -0.090 nan 8.360 nan 0.000 0.452 471 L N 1.075 122.231 121.223 -0.112 0.000 2.399 471 L HA 0.354 4.692 4.340 -0.004 0.000 0.265 471 L C 0.602 177.362 176.870 -0.183 0.000 1.089 471 L CA -0.083 54.622 54.840 -0.226 0.000 0.802 471 L CB 1.579 43.512 42.059 -0.210 0.000 1.180 471 L HN 0.661 nan 8.230 nan 0.000 0.454 472 S N 0.626 116.149 115.700 -0.296 0.000 2.584 472 S HA 0.323 4.790 4.470 -0.004 0.000 0.270 472 S C 1.221 175.861 174.600 0.067 0.000 1.346 472 S CA 0.032 58.184 58.200 -0.080 0.000 1.018 472 S CB 0.922 64.115 63.200 -0.011 0.000 0.899 472 S HN 0.711 nan 8.310 nan 0.000 0.542 473 A N 2.419 125.286 122.820 0.079 0.000 2.121 473 A HA -0.002 4.315 4.320 -0.004 0.000 0.218 473 A C 2.071 179.733 177.584 0.130 0.000 1.154 473 A CA 1.717 53.807 52.037 0.090 0.000 0.679 473 A CB -1.237 17.796 19.000 0.054 0.000 0.795 473 A HN 1.018 nan 8.150 nan 0.000 0.458 474 T N -4.081 110.589 114.554 0.194 0.000 3.113 474 T HA 0.039 4.386 4.350 -0.004 0.000 0.263 474 T C 0.884 175.701 174.700 0.194 0.000 1.143 474 T CA 0.559 62.765 62.100 0.176 0.000 1.090 474 T CB -0.495 68.471 68.868 0.164 0.000 0.922 474 T HN 0.234 nan 8.240 nan 0.000 0.521 475 F N 1.623 121.581 119.950 0.014 0.000 2.732 475 F HA 0.328 4.855 4.527 -0.001 0.000 0.303 475 F C 1.289 177.057 175.800 -0.054 0.000 1.110 475 F CA -1.107 56.907 58.000 0.022 0.000 1.355 475 F CB -0.028 39.011 39.000 0.064 0.000 1.081 475 F HN 0.098 nan 8.300 nan 0.000 0.565 476 D N -0.596 119.820 120.400 0.027 0.000 2.194 476 D HA -0.105 4.532 4.640 -0.004 0.000 0.204 476 D C 0.664 176.609 176.300 -0.592 0.000 0.964 476 D CA 0.888 54.794 54.000 -0.157 0.000 0.846 476 D CB -0.132 40.658 40.800 -0.016 0.000 0.962 476 D HN 0.086 nan 8.370 nan 0.000 0.490 477 D N 0.141 120.301 120.400 -0.400 0.000 2.343 477 D HA -0.014 4.623 4.640 -0.004 0.000 0.255 477 D C 0.449 176.379 176.300 -0.617 0.000 1.187 477 D CA 0.159 53.908 54.000 -0.418 0.000 0.875 477 D CB 0.336 41.050 40.800 -0.145 0.000 1.136 477 D HN 0.194 nan 8.370 nan 0.000 0.469 478 H N 3.421 122.213 119.070 -0.464 0.000 2.893 478 H HA 0.072 4.626 4.556 -0.004 0.000 0.270 478 H C 0.145 174.967 175.328 -0.845 0.000 1.095 478 H CA 0.077 55.725 56.048 -0.667 0.000 1.186 478 H CB 0.486 29.761 29.762 -0.812 0.000 1.562 478 H HN 0.494 nan 8.280 nan 0.000 0.536 479 Y N -0.372 119.700 120.300 -0.380 0.000 2.423 479 Y HA 0.118 4.666 4.550 -0.004 0.000 0.257 479 Y C 2.230 178.014 175.900 -0.193 0.000 1.087 479 Y CA 0.269 58.163 58.100 -0.344 0.000 1.258 479 Y CB 0.450 38.596 38.460 -0.522 0.000 1.237 479 Y HN -0.044 nan 8.280 nan 0.000 0.517 480 T N 0.118 114.652 114.554 -0.033 0.000 2.732 480 T HA -0.147 4.200 4.350 -0.004 0.000 0.261 480 T C 1.766 176.515 174.700 0.082 0.000 1.040 480 T CA 1.540 63.715 62.100 0.125 0.000 1.145 480 T CB -0.143 68.754 68.868 0.048 0.000 0.866 480 T HN 0.319 nan 8.240 nan 0.000 0.427 481 Q N 0.286 119.958 119.800 -0.214 0.000 2.079 481 Q HA -0.041 4.296 4.340 -0.004 0.000 0.200 481 Q C -0.501 175.299 176.000 -0.334 0.000 0.974 481 Q CA 1.248 56.827 55.803 -0.373 0.000 0.840 481 Q CB -1.221 27.061 28.738 -0.759 0.000 0.898 481 Q HN 0.414 nan 8.270 nan 0.000 0.430 482 P HA -0.212 nan 4.420 nan 0.000 0.216 482 P C 1.117 178.351 177.300 -0.110 0.000 1.154 482 P CA 1.451 64.378 63.100 -0.288 0.000 0.865 482 P CB -0.049 31.341 31.700 -0.517 0.000 0.789 483 R N -0.362 120.111 120.500 -0.045 0.000 2.075 483 R HA -0.082 4.256 4.340 -0.004 0.000 0.232 483 R C 2.082 178.458 176.300 0.126 0.000 1.126 483 R CA 1.155 57.271 56.100 0.027 0.000 0.963 483 R CB -1.694 28.566 30.300 -0.067 0.000 0.858 483 R HN 0.064 nan 8.270 nan 0.000 0.435 484 L N -0.007 121.380 121.223 0.273 0.000 2.079 484 L HA -0.062 4.275 4.340 -0.004 0.000 0.210 484 L C 1.987 179.072 176.870 0.357 0.000 1.081 484 L CA 1.731 56.797 54.840 0.377 0.000 0.752 484 L CB -0.774 41.491 42.059 0.344 0.000 0.896 484 L HN 0.299 nan 8.230 nan 0.000 0.433 485 F N -0.968 119.150 119.950 0.279 0.000 2.113 485 F HA -0.229 4.297 4.527 -0.003 0.000 0.297 485 F C 2.199 178.087 175.800 0.145 0.000 1.103 485 F CA 1.591 59.727 58.000 0.228 0.000 1.248 485 F CB -0.661 38.482 39.000 0.238 0.000 0.999 485 F HN 0.157 nan 8.300 nan 0.000 0.475 486 F N 1.460 121.424 119.950 0.023 0.000 2.171 486 F HA -0.195 4.330 4.527 -0.004 0.000 0.300 486 F C 2.122 177.849 175.800 -0.122 0.000 1.090 486 F CA 1.748 59.719 58.000 -0.048 0.000 1.293 486 F CB -0.658 38.479 39.000 0.229 0.000 1.013 486 F HN -0.056 nan 8.300 nan 0.000 0.486 487 N N -0.156 118.567 118.700 0.037 0.000 2.244 487 N HA -0.123 4.615 4.740 -0.004 0.000 0.183 487 N C 1.664 177.098 175.510 -0.127 0.000 1.016 487 N CA 1.433 54.457 53.050 -0.044 0.000 0.866 487 N CB -0.493 38.014 38.487 0.034 0.000 0.980 487 N HN 0.160 nan 8.380 nan 0.000 0.430 488 S N 0.125 115.743 115.700 -0.137 0.000 2.631 488 S HA 0.214 4.681 4.470 -0.004 0.000 0.217 488 S C 0.731 175.184 174.600 -0.246 0.000 0.958 488 S CA -0.076 58.048 58.200 -0.127 0.000 0.920 488 S CB 0.215 63.404 63.200 -0.019 0.000 0.776 488 S HN 0.161 nan 8.310 nan 0.000 0.517 489 L N 1.657 122.644 121.223 -0.393 0.000 2.387 489 L HA 0.394 4.731 4.340 -0.004 0.000 0.266 489 L C 0.931 177.620 176.870 -0.301 0.000 1.059 489 L CA -0.832 53.771 54.840 -0.394 0.000 0.801 489 L CB 0.948 42.666 42.059 -0.567 0.000 1.223 489 L HN 0.092 nan 8.230 nan 0.000 0.456 490 T N -2.375 112.050 114.554 -0.215 0.000 2.868 490 T HA 0.194 4.541 4.350 -0.004 0.000 0.292 490 T C -1.952 172.604 174.700 -0.241 0.000 1.028 490 T CA -1.570 60.426 62.100 -0.173 0.000 1.059 490 T CB 1.078 69.890 68.868 -0.092 0.000 0.991 490 T HN 0.333 nan 8.240 nan 0.000 0.531 491 P HA -0.143 nan 4.420 nan 0.000 0.218 491 P C 1.641 178.774 177.300 -0.277 0.000 1.154 491 P CA 0.743 63.717 63.100 -0.210 0.000 0.872 491 P CB -0.181 31.436 31.700 -0.138 0.000 0.790 492 V N -0.491 119.235 119.914 -0.312 0.000 2.488 492 V HA -0.167 3.950 4.120 -0.004 0.000 0.246 492 V C 2.267 177.874 176.094 -0.812 0.000 1.046 492 V CA 1.586 63.563 62.300 -0.539 0.000 1.053 492 V CB -1.162 30.385 31.823 -0.460 0.000 0.679 492 V HN 0.151 nan 8.190 nan 0.000 0.458 493 E N 0.061 119.983 120.200 -0.465 0.000 2.110 493 E HA -0.261 4.087 4.350 -0.004 0.000 0.193 493 E C 2.340 178.780 176.600 -0.266 0.000 0.988 493 E CA 1.284 57.530 56.400 -0.257 0.000 0.804 493 E CB -0.136 29.504 29.700 -0.101 0.000 0.745 493 E HN 0.661 nan 8.360 nan 0.000 0.458 494 Q N 0.178 119.749 119.800 -0.381 0.000 2.170 494 Q HA -0.228 4.109 4.340 -0.004 0.000 0.203 494 Q C 2.111 178.025 176.000 -0.143 0.000 0.976 494 Q CA 1.165 56.724 55.803 -0.407 0.000 0.858 494 Q CB -0.024 28.313 28.738 -0.668 0.000 0.907 494 Q HN 0.108 nan 8.270 nan 0.000 0.433 495 Q N 0.037 119.676 119.800 -0.267 0.000 2.079 495 Q HA -0.132 4.206 4.340 -0.004 0.000 0.200 495 Q C 1.421 177.334 176.000 -0.144 0.000 0.974 495 Q CA 1.442 57.110 55.803 -0.225 0.000 0.840 495 Q CB -0.064 28.457 28.738 -0.361 0.000 0.898 495 Q HN 0.285 nan 8.270 nan 0.000 0.430 496 F N -0.830 119.044 119.950 -0.127 0.000 2.171 496 F HA -0.135 4.389 4.527 -0.005 0.000 0.300 496 F C 2.195 177.955 175.800 -0.066 0.000 1.090 496 F CA 0.717 58.639 58.000 -0.130 0.000 1.293 496 F CB -0.953 37.919 39.000 -0.214 0.000 1.013 496 F HN -0.049 nan 8.300 nan 0.000 0.486 497 V N 0.219 120.212 119.914 0.132 0.000 2.358 497 V HA -0.272 3.846 4.120 -0.004 0.000 0.246 497 V C 2.406 178.511 176.094 0.019 0.000 1.047 497 V CA 1.612 63.955 62.300 0.072 0.000 1.035 497 V CB -0.585 31.298 31.823 0.100 0.000 0.658 497 V HN 0.264 nan 8.190 nan 0.000 0.452 498 I N 0.478 121.081 120.570 0.056 0.000 2.252 498 I HA -0.195 3.972 4.170 -0.004 0.000 0.245 498 I C 2.297 178.435 176.117 0.035 0.000 1.102 498 I CA 1.389 62.705 61.300 0.027 0.000 1.385 498 I CB -0.499 37.533 38.000 0.054 0.000 1.064 498 I HN 0.343 nan 8.210 nan 0.000 0.414 499 N N 1.197 119.936 118.700 0.065 0.000 2.223 499 N HA -0.132 4.605 4.740 -0.004 0.000 0.185 499 N C 1.817 177.371 175.510 0.072 0.000 1.016 499 N CA 1.484 54.592 53.050 0.096 0.000 0.863 499 N CB -0.336 38.242 38.487 0.152 0.000 0.983 499 N HN 0.357 nan 8.380 nan 0.000 0.429 500 A N 0.689 123.520 122.820 0.019 0.000 1.873 500 A HA -0.015 4.303 4.320 -0.004 0.000 0.215 500 A C 2.248 179.852 177.584 0.034 0.000 1.186 500 A CA 0.838 52.834 52.037 -0.067 0.000 0.616 500 A CB -0.574 18.378 19.000 -0.080 0.000 0.823 500 A HN 0.208 nan 8.150 nan 0.000 0.442 501 I N -0.989 119.606 120.570 0.043 0.000 2.252 501 I HA -0.248 3.920 4.170 -0.004 0.000 0.245 501 I C 2.769 178.841 176.117 -0.075 0.000 1.102 501 I CA 1.226 62.546 61.300 0.033 0.000 1.385 501 I CB -0.336 37.672 38.000 0.014 0.000 1.064 501 I HN 0.279 nan 8.210 nan 0.000 0.414 502 R N 0.124 120.617 120.500 -0.011 0.000 2.083 502 R HA -0.225 4.112 4.340 -0.004 0.000 0.237 502 R C 2.332 178.653 176.300 0.035 0.000 1.137 502 R CA 2.026 58.125 56.100 -0.003 0.000 0.951 502 R CB -0.539 29.790 30.300 0.049 0.000 0.851 502 R HN 0.279 nan 8.270 nan 0.000 0.434 503 F N 1.825 121.756 119.950 -0.032 0.000 2.075 503 F HA -0.165 4.359 4.527 -0.005 0.000 0.297 503 F C 2.040 177.905 175.800 0.109 0.000 1.113 503 F CA 1.578 59.608 58.000 0.050 0.000 1.218 503 F CB -0.030 38.960 39.000 -0.016 0.000 0.984 503 F HN -0.042 nan 8.300 nan 0.000 0.472 504 E N 0.200 120.451 120.200 0.085 0.000 2.107 504 E HA -0.135 4.213 4.350 -0.004 0.000 0.191 504 E C 2.310 178.698 176.600 -0.353 0.000 0.982 504 E CA 0.843 57.221 56.400 -0.037 0.000 0.809 504 E CB -0.391 29.493 29.700 0.306 0.000 0.756 504 E HN 0.508 nan 8.360 nan 0.000 0.459 505 A N 1.607 124.071 122.820 -0.593 0.000 2.015 505 A HA -0.160 4.157 4.320 -0.004 0.000 0.219 505 A C 2.313 179.680 177.584 -0.362 0.000 1.163 505 A CA 1.663 53.261 52.037 -0.731 0.000 0.646 505 A CB -0.456 18.162 19.000 -0.636 0.000 0.806 505 A HN 0.307 nan 8.150 nan 0.000 0.448 506 S N -0.830 114.725 115.700 -0.241 0.000 2.453 506 S HA -0.154 4.313 4.470 -0.004 0.000 0.231 506 S C 1.502 175.949 174.600 -0.255 0.000 1.005 506 S CA 1.269 59.337 58.200 -0.220 0.000 0.949 506 S CB -0.727 62.337 63.200 -0.227 0.000 0.774 506 S HN 0.687 nan 8.310 nan 0.000 0.510 507 H N 0.757 119.667 119.070 -0.266 0.000 2.547 507 H HA 0.321 4.874 4.556 -0.004 0.000 0.272 507 H C 0.176 175.445 175.328 -0.098 0.000 0.989 507 H CA 0.389 56.334 56.048 -0.172 0.000 1.214 507 H CB -0.165 29.506 29.762 -0.152 0.000 1.389 507 H HN 0.240 nan 8.280 nan 0.000 0.577 508 V N 2.450 122.340 119.914 -0.040 0.000 2.439 508 V HA -0.041 4.076 4.120 -0.004 0.000 0.271 508 V C 1.528 177.603 176.094 -0.032 0.000 1.040 508 V CA 0.673 62.957 62.300 -0.027 0.000 1.002 508 V CB 1.000 32.775 31.823 -0.080 0.000 1.000 508 V HN 0.572 nan 8.190 nan 0.000 0.477 509 T N 1.726 116.280 114.554 -0.001 0.000 2.896 509 T HA -0.075 4.272 4.350 -0.004 0.000 0.263 509 T C 0.868 175.563 174.700 -0.008 0.000 1.050 509 T CA 0.479 62.573 62.100 -0.010 0.000 1.140 509 T CB -0.292 68.578 68.868 0.004 0.000 0.877 509 T HN 0.519 nan 8.240 nan 0.000 0.457 510 N N 1.778 120.481 118.700 0.005 0.000 2.475 510 N HA 0.103 4.841 4.740 -0.004 0.000 0.267 510 N C 0.988 176.499 175.510 0.001 0.000 1.169 510 N CA -0.111 52.943 53.050 0.008 0.000 0.947 510 N CB 0.920 39.419 38.487 0.020 0.000 1.061 510 N HN 0.459 nan 8.380 nan 0.000 0.466 511 E N 2.178 122.378 120.200 -0.001 0.000 2.072 511 E HA -0.263 4.085 4.350 -0.004 0.000 0.191 511 E C 1.242 177.845 176.600 0.005 0.000 0.985 511 E CA 0.891 57.288 56.400 -0.004 0.000 0.801 511 E CB 0.125 29.823 29.700 -0.004 0.000 0.750 511 E HN 0.655 nan 8.360 nan 0.000 0.452 512 Q N 0.286 120.093 119.800 0.012 0.000 2.170 512 Q HA -0.099 4.239 4.340 -0.004 0.000 0.203 512 Q C 1.970 177.989 176.000 0.031 0.000 0.976 512 Q CA 1.322 57.137 55.803 0.020 0.000 0.858 512 Q CB -0.067 28.684 28.738 0.020 0.000 0.907 512 Q HN 0.232 nan 8.270 nan 0.000 0.433 513 V N 0.466 120.401 119.914 0.035 0.000 2.358 513 V HA -0.241 3.876 4.120 -0.004 0.000 0.246 513 V C 2.056 178.187 176.094 0.061 0.000 1.047 513 V CA 2.053 64.388 62.300 0.057 0.000 1.035 513 V CB -0.443 31.419 31.823 0.064 0.000 0.658 513 V HN 0.346 nan 8.190 nan 0.000 0.452 514 K N 0.022 120.435 120.400 0.021 0.000 2.097 514 K HA -0.163 4.154 4.320 -0.004 0.000 0.206 514 K C 2.235 178.846 176.600 0.018 0.000 1.049 514 K CA 1.270 57.553 56.287 -0.007 0.000 0.933 514 K CB -0.180 32.292 32.500 -0.046 0.000 0.717 514 K HN 0.424 nan 8.250 nan 0.000 0.442 515 K N 0.730 121.144 120.400 0.024 0.000 2.057 515 K HA -0.093 4.224 4.320 -0.004 0.000 0.206 515 K C 1.708 178.340 176.600 0.053 0.000 1.050 515 K CA 1.448 57.754 56.287 0.032 0.000 0.935 515 K CB -0.153 32.362 32.500 0.025 0.000 0.715 515 K HN 0.242 nan 8.250 nan 0.000 0.439 516 N N 0.284 119.023 118.700 0.065 0.000 2.223 516 N HA -0.136 4.602 4.740 -0.004 0.000 0.185 516 N C 1.721 177.306 175.510 0.126 0.000 1.016 516 N CA 0.754 53.855 53.050 0.086 0.000 0.863 516 N CB 0.058 38.595 38.487 0.083 0.000 0.983 516 N HN -0.075 nan 8.380 nan 0.000 0.429 517 V N 1.671 121.673 119.914 0.146 0.000 2.307 517 V HA -0.183 3.935 4.120 -0.004 0.000 0.245 517 V C 2.199 178.395 176.094 0.170 0.000 1.045 517 V CA 1.391 63.819 62.300 0.212 0.000 1.024 517 V CB -0.506 31.450 31.823 0.222 0.000 0.651 517 V HN 0.294 nan 8.190 nan 0.000 0.449 518 L N -0.123 121.163 121.223 0.104 0.000 2.083 518 L HA -0.205 4.133 4.340 -0.004 0.000 0.209 518 L C 2.584 179.509 176.870 0.093 0.000 1.083 518 L CA 1.870 56.761 54.840 0.084 0.000 0.752 518 L CB -0.569 41.517 42.059 0.045 0.000 0.899 518 L HN 0.452 nan 8.230 nan 0.000 0.433 519 E N -0.284 119.970 120.200 0.089 0.000 2.077 519 E HA -0.245 4.102 4.350 -0.004 0.000 0.193 519 E C 2.219 178.880 176.600 0.101 0.000 0.989 519 E CA 1.088 57.536 56.400 0.080 0.000 0.800 519 E CB 0.185 29.927 29.700 0.069 0.000 0.746 519 E HN 0.434 nan 8.360 nan 0.000 0.452 520 Q N 0.064 119.955 119.800 0.151 0.000 2.137 520 Q HA -0.056 4.281 4.340 -0.004 0.000 0.198 520 Q C 2.440 178.585 176.000 0.241 0.000 0.960 520 Q CA 0.681 56.617 55.803 0.221 0.000 0.847 520 Q CB -0.080 28.812 28.738 0.257 0.000 0.915 520 Q HN 0.403 nan 8.270 nan 0.000 0.448 521 L N 0.948 122.303 121.223 0.220 0.000 2.141 521 L HA -0.179 4.158 4.340 -0.004 0.000 0.209 521 L C 2.121 179.089 176.870 0.163 0.000 1.094 521 L CA 0.959 55.932 54.840 0.221 0.000 0.763 521 L CB -0.378 41.797 42.059 0.194 0.000 0.908 521 L HN 0.230 nan 8.230 nan 0.000 0.437 522 N N 0.459 119.238 118.700 0.133 0.000 2.223 522 N HA -0.178 4.559 4.740 -0.004 0.000 0.185 522 N C 1.694 177.324 175.510 0.200 0.000 1.016 522 N CA 1.256 54.388 53.050 0.138 0.000 0.863 522 N CB 0.096 38.645 38.487 0.102 0.000 0.983 522 N HN 0.200 nan 8.380 nan 0.000 0.429 523 K N -0.307 120.150 120.400 0.095 0.000 2.148 523 K HA 0.005 4.322 4.320 -0.004 0.000 0.204 523 K C 1.798 178.502 176.600 0.172 0.000 1.050 523 K CA 0.888 57.154 56.287 -0.036 0.000 0.942 523 K CB 0.059 32.243 32.500 -0.525 0.000 0.724 523 K HN 0.275 nan 8.250 nan 0.000 0.446 524 I N -0.344 120.362 120.570 0.227 0.000 2.162 524 I HA -0.128 4.039 4.170 -0.004 0.000 0.238 524 I C 1.047 177.268 176.117 0.173 0.000 1.076 524 I CA 0.541 61.958 61.300 0.196 0.000 1.353 524 I CB 0.184 38.211 38.000 0.046 0.000 1.063 524 I HN -0.046 nan 8.210 nan 0.000 0.408 525 S N -0.560 115.176 115.700 0.060 0.000 2.543 525 S HA 0.200 4.667 4.470 -0.004 0.000 0.271 525 S C 0.214 174.704 174.600 -0.183 0.000 1.148 525 S CA -0.803 57.257 58.200 -0.234 0.000 0.914 525 S CB 1.262 64.282 63.200 -0.301 0.000 1.096 525 S HN 0.263 nan 8.310 nan 0.000 0.471 526 N N 2.501 120.985 118.700 -0.360 0.000 2.135 526 N HA -0.152 4.586 4.740 -0.004 0.000 0.186 526 N C 1.053 176.506 175.510 -0.094 0.000 1.027 526 N CA 1.541 54.522 53.050 -0.115 0.000 0.849 526 N CB -0.214 38.218 38.487 -0.092 0.000 1.002 526 N HN 0.746 nan 8.380 nan 0.000 0.425 527 D N 0.323 120.641 120.400 -0.137 0.000 2.144 527 D HA -0.095 4.543 4.640 -0.004 0.000 0.199 527 D C 2.012 178.271 176.300 -0.069 0.000 0.984 527 D CA 0.658 54.613 54.000 -0.075 0.000 0.834 527 D CB 0.017 40.785 40.800 -0.053 0.000 0.955 527 D HN 0.084 nan 8.370 nan 0.000 0.465 528 V N 0.695 120.527 119.914 -0.136 0.000 2.358 528 V HA -0.173 3.944 4.120 -0.004 0.000 0.246 528 V C 2.600 178.655 176.094 -0.064 0.000 1.047 528 V CA 1.688 63.894 62.300 -0.157 0.000 1.035 528 V CB -0.912 30.707 31.823 -0.339 0.000 0.658 528 V HN 0.292 nan 8.190 nan 0.000 0.452 529 A N 1.242 124.043 122.820 -0.032 0.000 1.877 529 A HA -0.264 4.054 4.320 -0.004 0.000 0.216 529 A C 2.304 179.890 177.584 0.003 0.000 1.186 529 A CA 2.274 54.317 52.037 0.011 0.000 0.620 529 A CB -0.492 18.532 19.000 0.040 0.000 0.822 529 A HN 0.723 nan 8.150 nan 0.000 0.443 530 K N -0.606 119.792 120.400 -0.004 0.000 2.057 530 K HA -0.104 4.213 4.320 -0.004 0.000 0.206 530 K C 2.061 178.659 176.600 -0.003 0.000 1.050 530 K CA 1.368 57.654 56.287 -0.001 0.000 0.935 530 K CB -0.300 32.199 32.500 -0.002 0.000 0.715 530 K HN 0.344 nan 8.250 nan 0.000 0.439 531 R N 0.834 121.330 120.500 -0.007 0.000 2.075 531 R HA -0.026 4.312 4.340 -0.004 0.000 0.232 531 R C 2.357 178.655 176.300 -0.003 0.000 1.126 531 R CA 1.335 57.435 56.100 -0.001 0.000 0.963 531 R CB -0.355 29.949 30.300 0.006 0.000 0.858 531 R HN 0.032 nan 8.270 nan 0.000 0.435 532 V N 0.860 120.767 119.914 -0.012 0.000 2.515 532 V HA -0.193 3.925 4.120 -0.004 0.000 0.250 532 V C 2.321 178.401 176.094 -0.024 0.000 1.058 532 V CA 1.832 64.120 62.300 -0.020 0.000 1.064 532 V CB -0.546 31.261 31.823 -0.027 0.000 0.675 532 V HN 0.401 nan 8.190 nan 0.000 0.461 533 A N -0.453 122.359 122.820 -0.014 0.000 1.969 533 A HA -0.159 4.158 4.320 -0.004 0.000 0.218 533 A C 2.444 180.020 177.584 -0.013 0.000 1.169 533 A CA 1.825 53.854 52.037 -0.013 0.000 0.635 533 A CB -0.644 18.355 19.000 -0.002 0.000 0.810 533 A HN 0.339 nan 8.150 nan 0.000 0.445 534 V N -0.277 119.633 119.914 -0.007 0.000 2.490 534 V HA -0.145 3.972 4.120 -0.004 0.000 0.250 534 V C 2.686 178.776 176.094 -0.006 0.000 1.061 534 V CA 2.137 64.435 62.300 -0.004 0.000 1.064 534 V CB -0.574 31.250 31.823 0.002 0.000 0.670 534 V HN 0.583 nan 8.190 nan 0.000 0.461 535 A N -0.493 122.321 122.820 -0.009 0.000 1.968 535 A HA -0.005 4.312 4.320 -0.004 0.000 0.217 535 A C 2.029 179.594 177.584 -0.032 0.000 1.169 535 A CA 1.569 53.599 52.037 -0.012 0.000 0.638 535 A CB -0.420 18.576 19.000 -0.006 0.000 0.812 535 A HN 0.572 nan 8.150 nan 0.000 0.446 536 L N -1.117 120.081 121.223 -0.042 0.000 2.478 536 L HA 0.154 4.491 4.340 -0.004 0.000 0.223 536 L C 1.499 178.346 176.870 -0.038 0.000 1.140 536 L CA 0.522 55.329 54.840 -0.055 0.000 0.842 536 L CB -0.419 41.602 42.059 -0.064 0.000 0.953 536 L HN 0.566 nan 8.230 nan 0.000 0.452 537 G N 1.225 110.010 108.800 -0.025 0.000 2.248 537 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.263 537 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.263 537 G C -0.395 174.496 174.900 -0.014 0.000 1.082 537 G CA 0.361 45.450 45.100 -0.018 0.000 0.863 537 G HN 0.261 nan 8.290 nan 0.000 0.495 538 L N -4.591 116.625 121.223 -0.012 0.000 2.892 538 L HA 0.897 5.235 4.340 -0.004 0.000 0.269 538 L C -0.622 176.247 176.870 -0.003 0.000 1.058 538 L CA -2.160 52.676 54.840 -0.007 0.000 0.923 538 L CB 0.474 42.528 42.059 -0.008 0.000 1.518 538 L HN 0.139 nan 8.230 nan 0.000 0.402 539 E N 0.277 120.478 120.200 0.002 0.000 2.197 539 E HA 0.754 5.101 4.350 -0.004 0.000 0.281 539 E C -0.473 176.133 176.600 0.011 0.000 0.995 539 E CA -0.483 55.921 56.400 0.006 0.000 0.808 539 E CB 1.814 31.518 29.700 0.008 0.000 1.093 539 E HN 0.879 nan 8.360 nan 0.000 0.394 540 A N 4.174 127.002 122.820 0.015 0.000 3.214 540 A HA 0.333 4.650 4.320 -0.004 0.000 0.304 540 A C -2.042 175.559 177.584 0.028 0.000 0.969 540 A CA -1.012 51.039 52.037 0.024 0.000 0.986 540 A CB 0.011 19.028 19.000 0.029 0.000 1.073 540 A HN 0.470 nan 8.150 nan 0.000 0.487 541 P HA -0.019 nan 4.420 nan 0.000 0.214 541 P C 0.538 177.861 177.300 0.037 0.000 1.163 541 P CA 0.574 63.690 63.100 0.026 0.000 0.881 541 P CB 0.044 31.756 31.700 0.019 0.000 0.775 542 Q N 1.376 121.197 119.800 0.034 0.000 2.239 542 Q HA 0.112 4.449 4.340 -0.004 0.000 0.286 542 Q C -2.189 173.845 176.000 0.057 0.000 1.102 542 Q CA -1.463 54.362 55.803 0.037 0.000 0.936 542 Q CB -0.871 27.881 28.738 0.024 0.000 1.127 542 Q HN 0.115 nan 8.270 nan 0.000 0.380 543 P HA -0.030 nan 4.420 nan 0.000 0.265 543 P C -0.974 176.368 177.300 0.071 0.000 1.187 543 P CA 0.164 63.356 63.100 0.153 0.000 0.766 543 P CB 0.541 32.352 31.700 0.185 0.000 0.820 544 D N 2.968 123.385 120.400 0.029 0.000 2.400 544 D HA 0.185 4.823 4.640 -0.004 0.000 0.272 544 D C -2.132 173.816 176.300 -0.588 0.000 1.220 544 D CA -2.100 51.795 54.000 -0.175 0.000 0.897 544 D CB 0.487 41.222 40.800 -0.108 0.000 1.134 544 D HN 0.139 nan 8.370 nan 0.000 0.507 545 P HA 0.120 nan 4.420 nan 0.000 0.244 545 P C 0.640 177.567 177.300 -0.622 0.000 1.632 545 P CA -0.115 62.381 63.100 -1.007 0.000 0.944 545 P CB 0.193 31.698 31.700 -0.325 0.000 1.569 546 T N -1.530 112.681 114.554 -0.572 0.000 2.962 546 T HA -0.072 4.275 4.350 -0.004 0.000 0.270 546 T C 0.530 174.792 174.700 -0.729 0.000 1.088 546 T CA 1.485 63.221 62.100 -0.608 0.000 1.127 546 T CB -0.474 67.979 68.868 -0.691 0.000 0.883 546 T HN 0.302 nan 8.240 nan 0.000 0.493 547 Y N -1.114 119.051 120.300 -0.225 0.000 2.717 547 Y HA 0.353 4.900 4.550 -0.004 0.000 0.250 547 Y C -0.028 176.001 175.900 0.216 0.000 1.149 547 Y CA -1.331 56.774 58.100 0.009 0.000 1.211 547 Y CB 0.430 38.914 38.460 0.041 0.000 1.289 547 Y HN 0.202 nan 8.280 nan 0.000 0.552 548 Y N 1.444 121.839 120.300 0.158 0.000 2.346 548 Y HA 0.362 4.910 4.550 -0.005 0.000 0.330 548 Y C 0.520 176.525 175.900 0.174 0.000 1.178 548 Y CA -0.368 57.794 58.100 0.103 0.000 1.331 548 Y CB 0.554 39.039 38.460 0.042 0.000 1.253 548 Y HN 0.281 nan 8.280 nan 0.000 0.529 549 H N -1.566 117.643 119.070 0.232 0.000 2.932 549 H HA 0.371 4.925 4.556 -0.005 0.000 0.307 549 H C -1.816 173.581 175.328 0.115 0.000 1.391 549 H CA -1.282 54.855 56.048 0.148 0.000 1.130 549 H CB 0.804 30.645 29.762 0.132 0.000 1.836 549 H HN 0.524 nan 8.280 nan 0.000 0.522 550 N N -0.398 118.427 118.700 0.207 0.000 2.197 550 N HA 0.136 4.873 4.740 -0.004 0.000 0.228 550 N C -0.736 174.889 175.510 0.191 0.000 1.212 550 N CA -0.527 52.595 53.050 0.121 0.000 0.883 550 N CB 0.324 38.863 38.487 0.085 0.000 1.107 550 N HN 0.346 nan 8.380 nan 0.000 0.519 551 N N 0.794 119.726 118.700 0.386 0.000 2.479 551 N HA 0.176 4.914 4.740 -0.004 0.000 0.257 551 N C -0.728 174.921 175.510 0.232 0.000 1.232 551 N CA 0.316 53.534 53.050 0.280 0.000 0.920 551 N CB 0.926 39.559 38.487 0.243 0.000 1.105 551 N HN -0.156 nan 8.380 nan 0.000 0.444 552 V N -0.199 119.808 119.914 0.155 0.000 2.925 552 V HA 0.608 4.726 4.120 -0.004 0.000 0.311 552 V C 0.136 176.308 176.094 0.131 0.000 1.104 552 V CA -0.791 61.586 62.300 0.127 0.000 0.954 552 V CB 2.103 33.968 31.823 0.070 0.000 1.022 552 V HN 0.692 nan 8.190 nan 0.000 0.427 553 T N 2.501 117.150 114.554 0.160 0.000 2.906 553 T HA 0.565 4.912 4.350 -0.004 0.000 0.295 553 T C -0.483 174.307 174.700 0.150 0.000 1.075 553 T CA -0.709 61.502 62.100 0.185 0.000 1.005 553 T CB 1.531 70.596 68.868 0.329 0.000 1.136 553 T HN 0.658 nan 8.240 nan 0.000 0.498 554 R N 0.786 121.368 120.500 0.136 0.000 2.531 554 R HA 0.482 4.820 4.340 -0.004 0.000 0.273 554 R C 1.299 177.679 176.300 0.134 0.000 1.070 554 R CA 0.411 56.575 56.100 0.107 0.000 1.112 554 R CB 0.515 30.865 30.300 0.082 0.000 1.049 554 R HN 1.052 nan 8.270 nan 0.000 0.508 555 G N 0.255 109.123 108.800 0.112 0.000 2.162 555 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.260 555 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.260 555 G C 0.682 175.692 174.900 0.184 0.000 0.976 555 G CA 0.577 45.761 45.100 0.141 0.000 0.655 555 G HN 0.545 nan 8.290 nan 0.000 0.533 556 V N -0.824 119.180 119.914 0.150 0.000 2.951 556 V HA 0.381 4.498 4.120 -0.004 0.000 0.255 556 V C 1.565 177.685 176.094 0.044 0.000 1.088 556 V CA 1.371 63.762 62.300 0.151 0.000 1.109 556 V CB -0.239 31.632 31.823 0.080 0.000 0.724 556 V HN 1.334 nan 8.190 nan 0.000 0.471 557 S N -0.499 115.209 115.700 0.014 0.000 2.617 557 S HA 0.599 5.067 4.470 -0.004 0.000 0.269 557 S C 0.649 175.289 174.600 0.068 0.000 1.292 557 S CA -0.289 57.916 58.200 0.009 0.000 1.010 557 S CB 1.740 64.936 63.200 -0.006 0.000 0.944 557 S HN 0.299 nan 8.310 nan 0.000 0.536 558 I N -0.895 119.720 120.570 0.075 0.000 3.136 558 I HA 0.138 4.306 4.170 -0.004 0.000 0.262 558 I C 1.175 177.223 176.117 -0.114 0.000 1.132 558 I CA 0.352 61.618 61.300 -0.057 0.000 1.450 558 I CB -0.142 37.731 38.000 -0.212 0.000 1.315 558 I HN 0.559 nan 8.210 nan 0.000 0.460 559 F N 1.353 121.332 119.950 0.047 0.000 2.748 559 F HA -0.037 4.487 4.527 -0.005 0.000 0.299 559 F C 2.113 177.934 175.800 0.034 0.000 1.154 559 F CA 0.567 58.604 58.000 0.063 0.000 1.446 559 F CB -0.628 38.437 39.000 0.107 0.000 1.112 559 F HN 0.124 nan 8.300 nan 0.000 0.584 560 N N 0.532 119.327 118.700 0.158 0.000 2.135 560 N HA -0.118 4.619 4.740 -0.004 0.000 0.186 560 N C 0.442 175.988 175.510 0.059 0.000 1.027 560 N CA 0.873 53.976 53.050 0.089 0.000 0.849 560 N CB 0.003 38.522 38.487 0.053 0.000 1.002 560 N HN 0.255 nan 8.380 nan 0.000 0.425 561 E N -0.175 120.049 120.200 0.040 0.000 2.349 561 E HA 0.240 4.588 4.350 -0.004 0.000 0.262 561 E C -0.477 176.132 176.600 0.014 0.000 1.088 561 E CA -0.291 56.124 56.400 0.024 0.000 0.899 561 E CB 1.070 30.781 29.700 0.019 0.000 1.044 561 E HN 0.096 nan 8.360 nan 0.000 0.420 562 S N 0.921 116.629 115.700 0.014 0.000 2.616 562 S HA 0.306 4.773 4.470 -0.004 0.000 0.277 562 S C 0.087 174.687 174.600 0.001 0.000 1.234 562 S CA -0.750 57.458 58.200 0.013 0.000 1.028 562 S CB 0.532 63.744 63.200 0.021 0.000 0.988 562 S HN 0.275 nan 8.310 nan 0.000 0.522 563 L N 3.655 124.879 121.223 0.001 0.000 2.416 563 L HA 0.222 4.559 4.340 -0.004 0.000 0.272 563 L C -1.061 175.811 176.870 0.004 0.000 1.161 563 L CA -1.357 53.478 54.840 -0.009 0.000 0.845 563 L CB 0.307 42.365 42.059 -0.001 0.000 1.119 563 L HN 0.527 nan 8.230 nan 0.000 0.464 564 P HA -0.027 nan 4.420 nan 0.000 0.225 564 P C 0.428 177.725 177.300 -0.005 0.000 1.156 564 P CA 0.718 63.814 63.100 -0.007 0.000 0.787 564 P CB 0.444 32.132 31.700 -0.019 0.000 0.802 565 T N -0.282 114.269 114.554 -0.006 0.000 2.923 565 T HA 0.517 4.865 4.350 -0.004 0.000 0.311 565 T C 0.008 174.725 174.700 0.028 0.000 1.183 565 T CA -0.790 61.311 62.100 0.001 0.000 1.020 565 T CB 0.985 69.839 68.868 -0.024 0.000 1.165 565 T HN -0.025 nan 8.240 nan 0.000 0.482 566 I N 1.444 122.038 120.570 0.040 0.000 3.816 566 I HA 0.718 4.885 4.170 -0.004 0.000 0.334 566 I C 0.685 176.839 176.117 0.061 0.000 1.551 566 I CA -0.895 60.447 61.300 0.070 0.000 1.153 566 I CB -0.030 38.016 38.000 0.077 0.000 1.197 566 I HN 0.526 nan 8.210 nan 0.000 0.439 567 A N 1.674 124.516 122.820 0.036 0.000 2.425 567 A HA 0.430 4.748 4.320 -0.004 0.000 0.249 567 A C 1.500 179.106 177.584 0.038 0.000 1.084 567 A CA 0.763 52.815 52.037 0.024 0.000 0.781 567 A CB -0.142 18.856 19.000 -0.003 0.000 1.019 567 A HN 1.065 nan 8.150 nan 0.000 0.490 568 T N -0.680 113.898 114.554 0.041 0.000 6.974 568 T HA -0.193 4.154 4.350 -0.004 0.000 0.287 568 T C -0.003 174.747 174.700 0.083 0.000 2.146 568 T CA 1.401 63.531 62.100 0.049 0.000 3.451 568 T CB -2.635 66.249 68.868 0.027 0.000 1.630 568 T HN 0.779 nan 8.240 nan 0.000 1.173 569 L N 1.071 122.357 121.223 0.105 0.000 2.380 569 L HA 0.499 4.837 4.340 -0.004 0.000 0.273 569 L C 1.177 178.136 176.870 0.147 0.000 1.138 569 L CA -0.602 54.323 54.840 0.143 0.000 0.832 569 L CB 0.527 42.684 42.059 0.164 0.000 1.124 569 L HN 0.203 nan 8.230 nan 0.000 0.454 570 R N 1.799 122.412 120.500 0.188 0.000 2.410 570 R HA 0.570 4.908 4.340 -0.004 0.000 0.288 570 R C -1.072 175.391 176.300 0.272 0.000 1.051 570 R CA -0.399 55.848 56.100 0.245 0.000 1.021 570 R CB 1.543 32.019 30.300 0.292 0.000 1.032 570 R HN 0.324 nan 8.270 nan 0.000 0.481 571 V N 1.674 121.723 119.914 0.225 0.000 2.525 571 V HA 0.444 4.561 4.120 -0.004 0.000 0.299 571 V C 0.105 176.073 176.094 -0.209 0.000 1.034 571 V CA -1.014 61.320 62.300 0.056 0.000 0.863 571 V CB 2.037 33.872 31.823 0.019 0.000 0.999 571 V HN 0.932 nan 8.190 nan 0.000 0.423 572 G N 3.311 111.701 108.800 -0.682 0.000 2.350 572 G HA2 0.499 4.456 3.960 -0.004 0.000 0.306 572 G HA3 0.499 4.456 3.960 -0.004 0.000 0.306 572 G C -0.512 174.048 174.900 -0.567 0.000 1.094 572 G CA -0.285 43.999 45.100 -1.360 0.000 0.953 572 G HN 0.562 nan 8.290 nan 0.000 0.420 573 V N 4.690 124.378 119.914 -0.377 0.000 2.339 573 V HA 0.132 4.250 4.120 -0.004 0.000 0.261 573 V C 0.050 176.038 176.094 -0.177 0.000 1.058 573 V CA -0.627 61.553 62.300 -0.200 0.000 0.897 573 V CB 0.652 32.396 31.823 -0.131 0.000 1.052 573 V HN 0.506 nan 8.190 nan 0.000 0.480 574 L N 5.145 126.308 121.223 -0.101 0.000 2.385 574 L HA 0.376 4.713 4.340 -0.004 0.000 0.281 574 L C 0.559 177.455 176.870 0.043 0.000 1.106 574 L CA 1.251 56.089 54.840 -0.003 0.000 0.856 574 L CB 0.789 42.952 42.059 0.173 0.000 1.186 574 L HN 0.701 nan 8.230 nan 0.000 0.453 575 S N 1.763 117.455 115.700 -0.014 0.000 2.851 575 S HA 0.817 5.284 4.470 -0.004 0.000 0.317 575 S C -0.544 174.087 174.600 0.052 0.000 1.144 575 S CA -0.386 57.820 58.200 0.009 0.000 0.862 575 S CB 1.878 65.046 63.200 -0.053 0.000 1.259 575 S HN 0.588 nan 8.310 nan 0.000 0.564 576 T N -0.511 114.058 114.554 0.026 0.000 2.883 576 T HA 0.476 4.823 4.350 -0.004 0.000 0.301 576 T C 0.830 175.505 174.700 -0.041 0.000 1.158 576 T CA 0.217 62.337 62.100 0.034 0.000 1.007 576 T CB 1.196 70.109 68.868 0.075 0.000 1.186 576 T HN 0.794 nan 8.240 nan 0.000 0.499 577 T N 0.284 114.786 114.554 -0.088 0.000 3.088 577 T HA 0.308 4.655 4.350 -0.004 0.000 0.259 577 T C 0.438 175.121 174.700 -0.029 0.000 1.122 577 T CA 0.371 62.380 62.100 -0.151 0.000 1.095 577 T CB -0.164 68.452 68.868 -0.420 0.000 0.930 577 T HN 0.470 nan 8.240 nan 0.000 0.508 578 K N 0.790 121.199 120.400 0.015 0.000 2.164 578 K HA 0.559 4.876 4.320 -0.004 0.000 0.258 578 K C 0.661 177.279 176.600 0.030 0.000 0.951 578 K CA -0.499 55.812 56.287 0.039 0.000 0.844 578 K CB 1.594 34.130 32.500 0.059 0.000 1.099 578 K HN 0.154 nan 8.250 nan 0.000 0.435 579 G N 1.210 110.027 108.800 0.028 0.000 2.149 579 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.235 579 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.235 579 G C 0.670 175.578 174.900 0.015 0.000 1.018 579 G CA 0.287 45.401 45.100 0.022 0.000 0.728 579 G HN 1.124 nan 8.290 nan 0.000 0.508 580 G N -0.990 107.817 108.800 0.012 0.000 2.225 580 G HA2 -0.085 3.872 3.960 -0.004 0.000 0.267 580 G HA3 -0.085 3.872 3.960 -0.004 0.000 0.267 580 G C 1.304 176.205 174.900 0.001 0.000 1.024 580 G CA 1.646 46.750 45.100 0.006 0.000 0.784 580 G HN 1.984 nan 8.290 nan 0.000 0.507 581 S N -1.355 114.345 115.700 0.001 0.000 2.461 581 S HA 0.122 4.590 4.470 -0.004 0.000 0.228 581 S C 2.263 176.855 174.600 -0.012 0.000 1.005 581 S CA 1.347 59.547 58.200 -0.001 0.000 0.942 581 S CB -0.094 63.111 63.200 0.010 0.000 0.776 581 S HN 0.624 nan 8.310 nan 0.000 0.514 582 L N 1.765 122.976 121.223 -0.021 0.000 2.217 582 L HA 0.037 4.374 4.340 -0.004 0.000 0.211 582 L C 1.518 178.374 176.870 -0.023 0.000 1.107 582 L CA 1.670 56.490 54.840 -0.033 0.000 0.783 582 L CB -0.531 41.502 42.059 -0.044 0.000 0.919 582 L HN 0.172 nan 8.230 nan 0.000 0.442 583 D N -0.424 119.968 120.400 -0.014 0.000 2.117 583 D HA -0.155 4.483 4.640 -0.004 0.000 0.198 583 D C 2.097 178.390 176.300 -0.011 0.000 0.982 583 D CA 1.088 55.082 54.000 -0.010 0.000 0.828 583 D CB 0.017 40.814 40.800 -0.004 0.000 0.967 583 D HN 0.346 nan 8.370 nan 0.000 0.464 584 K N 0.596 120.989 120.400 -0.011 0.000 2.097 584 K HA 0.025 4.342 4.320 -0.004 0.000 0.205 584 K C 2.080 178.670 176.600 -0.017 0.000 1.050 584 K CA 0.980 57.260 56.287 -0.012 0.000 0.938 584 K CB 0.002 32.496 32.500 -0.010 0.000 0.718 584 K HN 0.016 nan 8.250 nan 0.000 0.442 585 A N 1.736 124.543 122.820 -0.022 0.000 1.969 585 A HA -0.143 4.174 4.320 -0.004 0.000 0.218 585 A C 1.957 179.524 177.584 -0.028 0.000 1.169 585 A CA 1.287 53.306 52.037 -0.031 0.000 0.635 585 A CB -0.183 18.792 19.000 -0.042 0.000 0.810 585 A HN 0.144 nan 8.150 nan 0.000 0.445 586 K N -0.532 119.855 120.400 -0.023 0.000 2.103 586 K HA 0.010 4.328 4.320 -0.004 0.000 0.204 586 K C 2.250 178.842 176.600 -0.012 0.000 1.052 586 K CA 0.934 57.211 56.287 -0.017 0.000 0.945 586 K CB -0.209 32.283 32.500 -0.013 0.000 0.722 586 K HN 0.428 nan 8.250 nan 0.000 0.443 587 A N 0.995 123.808 122.820 -0.011 0.000 1.930 587 A HA -0.126 4.191 4.320 -0.004 0.000 0.217 587 A C 1.959 179.537 177.584 -0.011 0.000 1.175 587 A CA 0.971 53.003 52.037 -0.009 0.000 0.627 587 A CB -0.378 18.618 19.000 -0.008 0.000 0.815 587 A HN 0.256 nan 8.150 nan 0.000 0.443 588 L N -0.100 121.114 121.223 -0.015 0.000 2.201 588 L HA -0.054 4.283 4.340 -0.004 0.000 0.212 588 L C 2.178 179.038 176.870 -0.017 0.000 1.105 588 L CA 2.351 57.180 54.840 -0.018 0.000 0.775 588 L CB -0.476 41.570 42.059 -0.023 0.000 0.913 588 L HN 0.464 nan 8.230 nan 0.000 0.440 589 K N -0.429 119.961 120.400 -0.017 0.000 2.001 589 K HA -0.243 4.074 4.320 -0.004 0.000 0.208 589 K C 2.127 178.724 176.600 -0.005 0.000 1.048 589 K CA 1.739 58.018 56.287 -0.013 0.000 0.932 589 K CB -0.192 32.300 32.500 -0.013 0.000 0.715 589 K HN 0.462 nan 8.250 nan 0.000 0.437 590 E N 0.095 120.292 120.200 -0.004 0.000 2.038 590 E HA -0.236 4.111 4.350 -0.004 0.000 0.195 590 E C 2.227 178.827 176.600 -0.001 0.000 1.000 590 E CA 1.306 57.705 56.400 -0.000 0.000 0.803 590 E CB 0.082 29.781 29.700 -0.001 0.000 0.750 590 E HN 0.279 nan 8.360 nan 0.000 0.448 591 Q N 0.086 119.884 119.800 -0.004 0.000 2.181 591 Q HA -0.183 4.155 4.340 -0.004 0.000 0.205 591 Q C 2.265 178.262 176.000 -0.004 0.000 0.980 591 Q CA 0.911 56.711 55.803 -0.004 0.000 0.862 591 Q CB -0.217 28.517 28.738 -0.008 0.000 0.905 591 Q HN 0.303 nan 8.270 nan 0.000 0.429 592 L N 0.973 122.194 121.223 -0.004 0.000 2.072 592 L HA -0.089 4.248 4.340 -0.004 0.000 0.205 592 L C 1.866 178.741 176.870 0.007 0.000 1.079 592 L CA 1.660 56.499 54.840 -0.002 0.000 0.752 592 L CB -0.200 41.856 42.059 -0.005 0.000 0.906 592 L HN 0.119 nan 8.230 nan 0.000 0.436 593 E N -0.890 119.315 120.200 0.009 0.000 2.358 593 E HA -0.139 4.208 4.350 -0.004 0.000 0.195 593 E C 1.834 178.440 176.600 0.012 0.000 1.010 593 E CA 0.139 56.547 56.400 0.015 0.000 0.856 593 E CB 0.103 29.812 29.700 0.016 0.000 0.795 593 E HN 0.368 nan 8.360 nan 0.000 0.504 594 K N 0.989 121.393 120.400 0.007 0.000 2.103 594 K HA -0.135 4.182 4.320 -0.004 0.000 0.207 594 K C 1.144 177.748 176.600 0.006 0.000 1.048 594 K CA 0.998 57.288 56.287 0.005 0.000 0.930 594 K CB -0.028 32.474 32.500 0.003 0.000 0.716 594 K HN 0.169 nan 8.250 nan 0.000 0.444 595 D N -0.850 119.555 120.400 0.007 0.000 2.339 595 D HA 0.054 4.691 4.640 -0.004 0.000 0.217 595 D C 0.906 177.213 176.300 0.013 0.000 1.050 595 D CA 0.628 54.632 54.000 0.008 0.000 0.856 595 D CB 0.764 41.567 40.800 0.006 0.000 0.922 595 D HN 0.407 nan 8.370 nan 0.000 0.518 596 G N 0.743 109.552 108.800 0.015 0.000 2.175 596 G HA2 -0.201 3.756 3.960 -0.004 0.000 0.182 596 G HA3 -0.201 3.756 3.960 -0.004 0.000 0.182 596 G C 0.210 175.127 174.900 0.029 0.000 1.003 596 G CA -0.447 44.664 45.100 0.018 0.000 0.666 596 G HN 0.236 nan 8.290 nan 0.000 0.506 597 L N 0.285 121.528 121.223 0.034 0.000 2.439 597 L HA 0.585 4.923 4.340 -0.004 0.000 0.259 597 L C 0.729 177.631 176.870 0.052 0.000 1.129 597 L CA -0.774 54.096 54.840 0.049 0.000 0.803 597 L CB 0.996 43.084 42.059 0.049 0.000 1.161 597 L HN -0.078 nan 8.230 nan 0.000 0.462 598 K N 2.184 122.628 120.400 0.073 0.000 2.419 598 K HA 0.337 4.654 4.320 -0.004 0.000 0.244 598 K C -1.319 175.343 176.600 0.104 0.000 1.045 598 K CA -0.356 55.979 56.287 0.081 0.000 1.004 598 K CB 0.756 33.307 32.500 0.085 0.000 1.376 598 K HN 0.308 nan 8.250 nan 0.000 0.460 599 V N 2.574 122.532 119.914 0.074 0.000 2.644 599 V HA 0.412 4.529 4.120 -0.004 0.000 0.295 599 V C 0.199 176.335 176.094 0.070 0.000 1.053 599 V CA -0.451 61.884 62.300 0.059 0.000 0.987 599 V CB 1.715 33.548 31.823 0.017 0.000 1.006 599 V HN 0.639 nan 8.190 nan 0.000 0.472 600 T N 2.878 117.467 114.554 0.058 0.000 2.881 600 T HA 0.426 4.773 4.350 -0.004 0.000 0.291 600 T C -0.534 174.138 174.700 -0.048 0.000 0.990 600 T CA -0.406 61.735 62.100 0.069 0.000 0.976 600 T CB 1.552 70.579 68.868 0.265 0.000 0.970 600 T HN 0.337 nan 8.240 nan 0.000 0.438 601 V N 5.197 125.079 119.914 -0.052 0.000 2.432 601 V HA 0.330 4.447 4.120 -0.004 0.000 0.271 601 V C 0.109 176.110 176.094 -0.156 0.000 1.046 601 V CA -0.719 61.518 62.300 -0.106 0.000 0.945 601 V CB 0.356 32.131 31.823 -0.081 0.000 0.992 601 V HN 0.692 nan 8.190 nan 0.000 0.471 602 I N 4.213 124.631 120.570 -0.253 0.000 2.428 602 I HA 0.851 5.018 4.170 -0.004 0.000 0.296 602 I C 0.395 176.163 176.117 -0.581 0.000 0.985 602 I CA -0.078 60.952 61.300 -0.450 0.000 1.260 602 I CB 1.213 38.858 38.000 -0.591 0.000 1.389 602 I HN 0.762 nan 8.210 nan 0.000 0.484 603 A N 4.673 127.085 122.820 -0.680 0.000 2.557 603 A HA 0.585 4.903 4.320 -0.004 0.000 0.292 603 A C 0.370 177.823 177.584 -0.218 0.000 1.139 603 A CA -0.379 51.397 52.037 -0.435 0.000 0.665 603 A CB 0.761 19.595 19.000 -0.276 0.000 1.285 603 A HN 0.563 nan 8.150 nan 0.000 0.433 604 E N -0.889 119.347 120.200 0.060 0.000 2.072 604 E HA 0.074 4.422 4.350 -0.004 0.000 0.191 604 E C 0.092 176.857 176.600 0.275 0.000 0.985 604 E CA 2.452 59.039 56.400 0.311 0.000 0.801 604 E CB -0.194 29.731 29.700 0.374 0.000 0.750 604 E HN 0.607 nan 8.360 nan 0.000 0.452 605 Y N -3.154 117.212 120.300 0.110 0.000 2.669 605 Y HA 0.523 5.070 4.550 -0.004 0.000 0.335 605 Y C -0.848 175.071 175.900 0.032 0.000 1.116 605 Y CA -1.703 56.439 58.100 0.071 0.000 1.081 605 Y CB 0.401 38.903 38.460 0.070 0.000 1.297 605 Y HN -0.318 nan 8.280 nan 0.000 0.484 606 L N 2.893 124.266 121.223 0.249 0.000 2.451 606 L HA 0.434 4.771 4.340 -0.004 0.000 0.272 606 L C 0.710 177.677 176.870 0.162 0.000 1.258 606 L CA 0.350 55.267 54.840 0.128 0.000 1.132 606 L CB -1.359 40.767 42.059 0.111 0.000 1.361 606 L HN 0.831 nan 8.230 nan 0.000 0.438 607 A N 1.217 124.040 122.820 0.006 0.000 2.262 607 A HA 0.297 4.614 4.320 -0.004 0.000 0.273 607 A C 1.678 179.277 177.584 0.026 0.000 1.202 607 A CA 0.529 52.578 52.037 0.020 0.000 0.811 607 A CB 0.138 19.056 19.000 -0.137 0.000 1.159 607 A HN 0.522 nan 8.150 nan 0.000 0.505 608 S N -0.935 114.782 115.700 0.029 0.000 2.359 608 S HA -0.122 4.346 4.470 -0.004 0.000 0.223 608 S C 1.576 176.179 174.600 0.005 0.000 1.039 608 S CA 2.149 60.362 58.200 0.023 0.000 1.042 608 S CB -0.648 62.565 63.200 0.021 0.000 0.915 608 S HN 1.249 nan 8.310 nan 0.000 0.439 609 G N 0.463 109.255 108.800 -0.012 0.000 3.284 609 G HA2 0.380 4.337 3.960 -0.004 0.000 0.236 609 G HA3 0.380 4.337 3.960 -0.004 0.000 0.236 609 G C -0.126 174.753 174.900 -0.035 0.000 1.158 609 G CA -0.168 44.921 45.100 -0.019 0.000 0.774 609 G HN 0.387 nan 8.290 nan 0.000 0.545 610 V N 1.125 121.013 119.914 -0.044 0.000 2.465 610 V HA 0.211 4.328 4.120 -0.004 0.000 0.279 610 V C 0.351 176.425 176.094 -0.033 0.000 1.045 610 V CA -0.430 61.831 62.300 -0.066 0.000 0.938 610 V CB 1.699 33.461 31.823 -0.103 0.000 0.986 610 V HN 0.177 nan 8.190 nan 0.000 0.467 611 D N 2.402 122.782 120.400 -0.033 0.000 2.324 611 D HA 0.073 4.711 4.640 -0.004 0.000 0.212 611 D C 0.657 176.959 176.300 0.004 0.000 0.984 611 D CA 0.718 54.717 54.000 -0.002 0.000 0.885 611 D CB 0.924 41.734 40.800 0.016 0.000 0.996 611 D HN 0.617 nan 8.370 nan 0.000 0.505 612 Q N 0.490 120.275 119.800 -0.024 0.000 2.377 612 Q HA 0.276 4.614 4.340 -0.004 0.000 0.279 612 Q C -0.962 174.990 176.000 -0.079 0.000 1.049 612 Q CA -0.524 55.269 55.803 -0.016 0.000 0.825 612 Q CB 2.206 30.963 28.738 0.030 0.000 1.401 612 Q HN 0.057 nan 8.270 nan 0.000 0.404 613 T N -0.636 113.898 114.554 -0.033 0.000 2.849 613 T HA 0.209 4.556 4.350 -0.004 0.000 0.284 613 T C 0.736 175.394 174.700 -0.071 0.000 1.004 613 T CA -0.166 61.915 62.100 -0.031 0.000 1.021 613 T CB 0.385 69.301 68.868 0.081 0.000 1.013 613 T HN 0.617 nan 8.240 nan 0.000 0.527 614 Y N 0.216 120.490 120.300 -0.043 0.000 2.242 614 Y HA -0.093 4.455 4.550 -0.004 0.000 0.291 614 Y C 3.254 179.142 175.900 -0.019 0.000 1.137 614 Y CA 1.510 59.523 58.100 -0.144 0.000 1.181 614 Y CB -0.247 37.898 38.460 -0.525 0.000 0.989 614 Y HN 0.770 nan 8.280 nan 0.000 0.527 615 S N -0.145 115.699 115.700 0.240 0.000 2.383 615 S HA -0.223 4.244 4.470 -0.004 0.000 0.229 615 S C 2.032 176.704 174.600 0.120 0.000 1.030 615 S CA 1.216 59.532 58.200 0.194 0.000 1.002 615 S CB -0.374 62.938 63.200 0.187 0.000 0.829 615 S HN 0.435 nan 8.310 nan 0.000 0.467 616 A N 0.154 123.030 122.820 0.094 0.000 2.195 616 A HA 0.703 5.021 4.320 -0.004 0.000 0.210 616 A C 0.944 178.563 177.584 0.060 0.000 1.165 616 A CA 0.505 52.580 52.037 0.063 0.000 0.806 616 A CB -0.429 18.601 19.000 0.049 0.000 0.847 616 A HN 0.657 nan 8.150 nan 0.000 0.482 617 A N -0.269 122.600 122.820 0.081 0.000 2.302 617 A HA 0.586 4.904 4.320 -0.004 0.000 0.285 617 A C -0.583 177.077 177.584 0.126 0.000 1.105 617 A CA -0.168 51.940 52.037 0.118 0.000 0.816 617 A CB 0.480 19.554 19.000 0.123 0.000 1.067 617 A HN 0.322 nan 8.150 nan 0.000 0.489 618 D N -0.906 119.579 120.400 0.142 0.000 2.654 618 D HA 0.534 5.171 4.640 -0.004 0.000 0.231 618 D C 0.584 177.002 176.300 0.196 0.000 1.239 618 D CA 0.186 54.264 54.000 0.130 0.000 0.790 618 D CB 1.559 42.395 40.800 0.060 0.000 1.480 618 D HN 0.494 nan 8.370 nan 0.000 0.442 619 A N 0.777 123.739 122.820 0.237 0.000 2.015 619 A HA -0.071 4.247 4.320 -0.004 0.000 0.219 619 A C 1.873 179.658 177.584 0.334 0.000 1.163 619 A CA 2.192 54.428 52.037 0.331 0.000 0.646 619 A CB -0.988 18.110 19.000 0.163 0.000 0.806 619 A HN 0.699 nan 8.150 nan 0.000 0.448 620 T N -2.553 112.143 114.554 0.237 0.000 2.962 620 T HA 0.140 4.487 4.350 -0.004 0.000 0.270 620 T C 1.609 176.199 174.700 -0.183 0.000 1.088 620 T CA 1.246 63.344 62.100 -0.004 0.000 1.127 620 T CB -0.328 68.424 68.868 -0.194 0.000 0.883 620 T HN 0.525 nan 8.240 nan 0.000 0.493 621 A N 0.092 122.749 122.820 -0.271 0.000 2.238 621 A HA 0.499 4.816 4.320 -0.004 0.000 0.208 621 A C 0.160 177.451 177.584 -0.488 0.000 1.177 621 A CA -0.167 51.629 52.037 -0.402 0.000 0.804 621 A CB -0.398 18.188 19.000 -0.689 0.000 0.823 621 A HN 0.495 nan 8.150 nan 0.000 0.482 622 F N -1.416 118.632 119.950 0.162 0.000 2.561 622 F HA 0.439 4.963 4.527 -0.004 0.000 0.321 622 F C 0.442 176.320 175.800 0.130 0.000 1.065 622 F CA -1.366 56.718 58.000 0.140 0.000 0.934 622 F CB 1.291 40.353 39.000 0.104 0.000 1.215 622 F HN -0.066 nan 8.300 nan 0.000 0.471 623 D N 0.595 121.184 120.400 0.314 0.000 2.277 623 D HA 0.271 4.909 4.640 -0.004 0.000 0.209 623 D C 0.330 176.704 176.300 0.123 0.000 0.970 623 D CA 0.757 54.852 54.000 0.158 0.000 0.874 623 D CB 0.403 41.310 40.800 0.178 0.000 0.982 623 D HN 0.427 nan 8.370 nan 0.000 0.504 624 A N 0.233 123.156 122.820 0.171 0.000 2.498 624 A HA 0.626 4.943 4.320 -0.004 0.000 0.298 624 A C -1.018 176.610 177.584 0.074 0.000 1.075 624 A CA -0.552 51.561 52.037 0.127 0.000 0.714 624 A CB 1.969 21.038 19.000 0.114 0.000 1.299 624 A HN -0.100 nan 8.150 nan 0.000 0.407 625 V N 0.860 120.806 119.914 0.053 0.000 2.604 625 V HA 0.760 4.878 4.120 -0.004 0.000 0.305 625 V C -0.709 175.381 176.094 -0.007 0.000 1.043 625 V CA -0.598 61.690 62.300 -0.020 0.000 0.888 625 V CB 1.556 33.395 31.823 0.025 0.000 0.995 625 V HN 1.105 nan 8.190 nan 0.000 0.429 626 V N 5.480 125.364 119.914 -0.049 0.000 2.668 626 V HA 0.559 4.676 4.120 -0.004 0.000 0.304 626 V C -0.852 175.229 176.094 -0.023 0.000 1.071 626 V CA -0.341 61.945 62.300 -0.024 0.000 0.894 626 V CB 2.361 34.168 31.823 -0.026 0.000 1.008 626 V HN 0.637 nan 8.190 nan 0.000 0.425 627 V N 7.185 127.094 119.914 -0.009 0.000 2.432 627 V HA 0.657 4.774 4.120 -0.004 0.000 0.271 627 V C 0.984 177.074 176.094 -0.007 0.000 1.046 627 V CA 0.253 62.561 62.300 0.012 0.000 0.945 627 V CB 1.087 32.883 31.823 -0.046 0.000 0.992 627 V HN 1.148 nan 8.190 nan 0.000 0.471 628 A N 4.030 126.854 122.820 0.006 0.000 2.386 628 A HA 0.308 4.626 4.320 -0.004 0.000 0.248 628 A C 0.420 178.003 177.584 -0.001 0.000 1.082 628 A CA -0.278 51.756 52.037 -0.005 0.000 0.789 628 A CB 0.137 19.132 19.000 -0.009 0.000 1.025 628 A HN 0.902 nan 8.150 nan 0.000 0.490 629 E N 0.147 120.341 120.200 -0.009 0.000 2.366 629 E HA 0.364 4.711 4.350 -0.004 0.000 0.266 629 E C 1.126 177.727 176.600 0.001 0.000 1.015 629 E CA 0.970 57.364 56.400 -0.011 0.000 0.906 629 E CB 0.036 29.728 29.700 -0.013 0.000 0.979 629 E HN 1.372 nan 8.360 nan 0.000 0.443 630 G N 2.896 111.698 108.800 0.003 0.000 2.176 630 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.232 630 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.232 630 G C 0.452 175.376 174.900 0.041 0.000 0.986 630 G CA 0.105 45.215 45.100 0.016 0.000 0.643 630 G HN 0.767 nan 8.290 nan 0.000 0.522 631 A N -0.121 122.733 122.820 0.058 0.000 2.833 631 A HA 0.670 4.987 4.320 -0.004 0.000 0.293 631 A C 1.306 179.011 177.584 0.201 0.000 1.338 631 A CA 1.061 53.175 52.037 0.127 0.000 0.959 631 A CB -0.083 19.007 19.000 0.151 0.000 1.094 631 A HN 0.446 nan 8.150 nan 0.000 0.569 632 E N 0.292 120.558 120.200 0.110 0.000 2.190 632 E HA -0.103 4.244 4.350 -0.004 0.000 0.191 632 E C 2.014 178.727 176.600 0.188 0.000 0.978 632 E CA 0.870 57.326 56.400 0.094 0.000 0.839 632 E CB -0.241 29.442 29.700 -0.029 0.000 0.787 632 E HN 0.750 nan 8.360 nan 0.000 0.473 633 R N 1.380 121.954 120.500 0.124 0.000 2.154 633 R HA -0.155 4.182 4.340 -0.004 0.000 0.248 633 R C 2.011 178.374 176.300 0.105 0.000 1.155 633 R CA 1.764 57.923 56.100 0.098 0.000 0.979 633 R CB -1.225 29.118 30.300 0.072 0.000 0.869 633 R HN 0.308 nan 8.270 nan 0.000 0.452 634 V N -2.788 117.194 119.914 0.113 0.000 3.380 634 V HA 0.066 4.184 4.120 -0.004 0.000 0.268 634 V C 1.254 177.248 176.094 -0.167 0.000 1.168 634 V CA 0.775 63.049 62.300 -0.044 0.000 1.156 634 V CB -0.739 30.944 31.823 -0.234 0.000 0.785 634 V HN 0.132 nan 8.190 nan 0.000 0.487 635 F N 1.899 121.808 119.950 -0.069 0.000 2.656 635 F HA 0.372 4.896 4.527 -0.004 0.000 0.291 635 F C 1.303 177.076 175.800 -0.045 0.000 1.122 635 F CA 0.548 58.505 58.000 -0.071 0.000 1.427 635 F CB 0.254 39.210 39.000 -0.072 0.000 1.125 635 F HN 0.408 nan 8.300 nan 0.000 0.583 636 S N -1.434 114.344 115.700 0.130 0.000 2.564 636 S HA 0.755 5.222 4.470 -0.004 0.000 0.274 636 S C 0.074 174.699 174.600 0.042 0.000 1.124 636 S CA -0.442 57.800 58.200 0.069 0.000 0.869 636 S CB 1.696 64.932 63.200 0.060 0.000 1.105 636 S HN 0.632 nan 8.310 nan 0.000 0.472 637 G N 2.692 111.506 108.800 0.023 0.000 2.514 637 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.265 637 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.265 637 G C 0.395 175.299 174.900 0.007 0.000 1.150 637 G CA 0.458 45.566 45.100 0.013 0.000 0.959 637 G HN 0.861 nan 8.290 nan 0.000 0.556 638 K N 0.980 121.385 120.400 0.008 0.000 2.186 638 K HA 0.223 4.540 4.320 -0.004 0.000 0.202 638 K C 2.721 179.323 176.600 0.004 0.000 1.052 638 K CA 1.074 57.360 56.287 -0.001 0.000 0.965 638 K CB -0.347 32.154 32.500 0.001 0.000 0.746 638 K HN 0.586 nan 8.250 nan 0.000 0.457 639 G N 1.001 109.819 108.800 0.029 0.000 2.471 639 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.219 639 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.219 639 G C 1.469 176.425 174.900 0.093 0.000 1.125 639 G CA 0.746 45.882 45.100 0.060 0.000 0.775 639 G HN 0.319 nan 8.290 nan 0.000 0.548 640 A N 0.391 123.242 122.820 0.052 0.000 2.167 640 A HA 0.379 4.697 4.320 -0.004 0.000 0.214 640 A C 1.475 179.086 177.584 0.045 0.000 1.151 640 A CA 0.682 52.756 52.037 0.061 0.000 0.735 640 A CB -0.389 18.614 19.000 0.004 0.000 0.802 640 A HN 0.526 nan 8.150 nan 0.000 0.467 641 M N -0.739 118.828 119.600 -0.055 0.000 2.158 641 M HA 0.583 5.061 4.480 -0.004 0.000 0.326 641 M C -0.507 175.630 176.300 -0.272 0.000 1.014 641 M CA -0.191 55.013 55.300 -0.160 0.000 0.961 641 M CB 1.185 33.729 32.600 -0.093 0.000 1.327 641 M HN -0.063 nan 8.290 nan 0.000 0.393 642 S N 2.114 117.454 115.700 -0.600 0.000 2.568 642 S HA 0.702 5.169 4.470 -0.004 0.000 0.302 642 S C -1.848 172.426 174.600 -0.544 0.000 1.082 642 S CA -1.392 56.456 58.200 -0.585 0.000 1.009 642 S CB 1.642 64.392 63.200 -0.750 0.000 1.069 642 S HN 0.612 nan 8.310 nan 0.000 0.500 643 P HA 0.057 nan 4.420 nan 0.000 0.233 643 P C 1.195 178.399 177.300 -0.160 0.000 1.167 643 P CA 0.551 63.534 63.100 -0.195 0.000 0.770 643 P CB 0.027 31.662 31.700 -0.109 0.000 0.837 644 L N -1.103 120.012 121.223 -0.181 0.000 2.291 644 L HA 0.023 4.360 4.340 -0.004 0.000 0.214 644 L C 0.930 177.887 176.870 0.146 0.000 1.120 644 L CA 0.764 55.617 54.840 0.023 0.000 0.799 644 L CB -0.490 41.681 42.059 0.187 0.000 0.925 644 L HN 0.007 nan 8.230 nan 0.000 0.446 645 F N -4.149 115.824 119.950 0.038 0.000 2.654 645 F HA 0.661 5.185 4.527 -0.004 0.000 0.308 645 F C -2.941 172.854 175.800 -0.009 0.000 1.108 645 F CA -3.178 54.840 58.000 0.030 0.000 0.957 645 F CB -0.212 38.817 39.000 0.049 0.000 1.309 645 F HN -0.371 nan 8.300 nan 0.000 0.446 646 P HA 0.195 nan 4.420 nan 0.000 0.268 646 P C -0.563 176.803 177.300 0.111 0.000 1.208 646 P CA -0.058 63.098 63.100 0.092 0.000 0.777 646 P CB 0.468 32.223 31.700 0.093 0.000 0.875 647 A N 2.348 125.183 122.820 0.025 0.000 2.524 647 A HA 0.416 4.733 4.320 -0.004 0.000 0.250 647 A C 1.393 178.997 177.584 0.033 0.000 1.078 647 A CA 0.567 52.611 52.037 0.011 0.000 0.761 647 A CB -1.438 17.552 19.000 -0.017 0.000 1.012 647 A HN 0.910 nan 8.150 nan 0.000 0.500 648 G N 1.968 110.790 108.800 0.036 0.000 2.198 648 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.257 648 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.257 648 G C 0.923 175.780 174.900 -0.071 0.000 1.042 648 G CA 0.876 45.960 45.100 -0.026 0.000 0.791 648 G HN 1.096 nan 8.290 nan 0.000 0.502 649 R N 0.832 121.300 120.500 -0.053 0.000 2.062 649 R HA 0.071 4.408 4.340 -0.004 0.000 0.229 649 R C 0.091 176.200 176.300 -0.318 0.000 1.128 649 R CA 1.900 57.925 56.100 -0.125 0.000 0.960 649 R CB -1.139 29.137 30.300 -0.039 0.000 0.855 649 R HN 0.446 nan 8.270 nan 0.000 0.432 650 P HA -0.026 nan 4.420 nan 0.000 0.216 650 P C 0.976 177.846 177.300 -0.716 0.000 1.150 650 P CA 1.613 64.183 63.100 -0.883 0.000 0.837 650 P CB -0.038 30.774 31.700 -1.480 0.000 0.786 651 S N -0.599 114.751 115.700 -0.584 0.000 2.383 651 S HA -0.193 4.275 4.470 -0.004 0.000 0.227 651 S C 2.071 176.640 174.600 -0.051 0.000 1.026 651 S CA 1.267 59.378 58.200 -0.149 0.000 0.981 651 S CB -0.801 62.375 63.200 -0.040 0.000 0.818 651 S HN 0.156 nan 8.310 nan 0.000 0.472 652 Q N 1.310 121.050 119.800 -0.100 0.000 2.119 652 Q HA 0.059 4.396 4.340 -0.004 0.000 0.201 652 Q C 1.837 177.784 176.000 -0.087 0.000 0.972 652 Q CA 1.328 57.082 55.803 -0.081 0.000 0.847 652 Q CB -0.452 28.248 28.738 -0.063 0.000 0.903 652 Q HN 0.568 nan 8.270 nan 0.000 0.433 653 I N -0.375 120.166 120.570 -0.048 0.000 2.179 653 I HA -0.260 3.908 4.170 -0.004 0.000 0.242 653 I C 1.965 178.089 176.117 0.010 0.000 1.088 653 I CA 0.785 62.090 61.300 0.009 0.000 1.357 653 I CB -0.262 37.786 38.000 0.081 0.000 1.051 653 I HN 0.272 nan 8.210 nan 0.000 0.409 654 L N 0.159 121.416 121.223 0.056 0.000 2.109 654 L HA -0.134 4.204 4.340 -0.004 0.000 0.207 654 L C 2.455 179.328 176.870 0.005 0.000 1.086 654 L CA 1.969 56.858 54.840 0.081 0.000 0.760 654 L CB -0.683 41.503 42.059 0.212 0.000 0.910 654 L HN 0.136 nan 8.230 nan 0.000 0.437 655 T N -0.666 113.865 114.554 -0.037 0.000 2.737 655 T HA -0.150 4.198 4.350 -0.004 0.000 0.265 655 T C 1.472 176.039 174.700 -0.220 0.000 1.038 655 T CA 1.508 63.554 62.100 -0.089 0.000 1.144 655 T CB -0.311 68.501 68.868 -0.093 0.000 0.866 655 T HN 0.333 nan 8.240 nan 0.000 0.434 656 D N 0.914 121.072 120.400 -0.404 0.000 2.123 656 D HA -0.048 4.589 4.640 -0.004 0.000 0.196 656 D C 2.366 178.138 176.300 -0.879 0.000 0.992 656 D CA 1.331 54.735 54.000 -0.993 0.000 0.833 656 D CB -0.843 39.284 40.800 -1.122 0.000 0.954 656 D HN 0.465 nan 8.370 nan 0.000 0.455 657 G N -0.393 108.220 108.800 -0.312 0.000 2.446 657 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.217 657 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.217 657 G C 1.639 176.537 174.900 -0.003 0.000 1.168 657 G CA 0.898 45.979 45.100 -0.032 0.000 0.771 657 G HN 0.335 nan 8.290 nan 0.000 0.551 658 Y N 1.160 121.370 120.300 -0.149 0.000 2.163 658 Y HA -0.024 4.523 4.550 -0.004 0.000 0.288 658 Y C 2.982 178.780 175.900 -0.170 0.000 1.136 658 Y CA 1.934 59.950 58.100 -0.140 0.000 1.147 658 Y CB -0.158 38.211 38.460 -0.153 0.000 0.987 658 Y HN 0.117 nan 8.280 nan 0.000 0.509 659 R N -0.511 119.866 120.500 -0.205 0.000 2.120 659 R HA -0.152 4.185 4.340 -0.004 0.000 0.234 659 R C 1.139 177.339 176.300 -0.167 0.000 1.123 659 R CA 1.635 57.566 56.100 -0.282 0.000 0.975 659 R CB -0.518 29.627 30.300 -0.259 0.000 0.866 659 R HN 0.443 nan 8.270 nan 0.000 0.446 660 W N -0.204 121.068 121.300 -0.047 0.000 3.400 660 W HA 0.421 5.079 4.660 -0.003 0.000 0.347 660 W C 0.778 177.403 176.519 0.176 0.000 1.218 660 W CA 0.299 57.717 57.345 0.121 0.000 1.837 660 W CB -0.587 28.922 29.460 0.083 0.000 1.067 660 W HN 0.353 nan 8.180 nan 0.000 0.701 661 G N 1.079 109.950 108.800 0.119 0.000 2.143 661 G HA2 -0.314 3.643 3.960 -0.004 0.000 0.248 661 G HA3 -0.314 3.643 3.960 -0.004 0.000 0.248 661 G C 0.567 175.600 174.900 0.220 0.000 0.991 661 G CA -0.024 45.170 45.100 0.157 0.000 0.689 661 G HN 0.260 nan 8.290 nan 0.000 0.522 662 K N 0.504 120.991 120.400 0.145 0.000 2.168 662 K HA 0.424 4.741 4.320 -0.004 0.000 0.258 662 K C -2.474 174.233 176.600 0.178 0.000 1.010 662 K CA -1.727 54.643 56.287 0.139 0.000 0.929 662 K CB 0.714 33.286 32.500 0.120 0.000 0.998 662 K HN 0.005 nan 8.250 nan 0.000 0.479 663 P HA -0.006 nan 4.420 nan 0.000 0.276 663 P C -0.723 176.687 177.300 0.183 0.000 1.264 663 P CA -0.323 62.938 63.100 0.268 0.000 0.769 663 P CB 0.575 32.543 31.700 0.447 0.000 0.840 664 V N 1.065 121.042 119.914 0.105 0.000 2.975 664 V HA 0.997 5.114 4.120 -0.004 0.000 0.318 664 V C -0.322 175.838 176.094 0.111 0.000 1.077 664 V CA -1.178 61.175 62.300 0.088 0.000 1.000 664 V CB 1.549 33.407 31.823 0.059 0.000 1.066 664 V HN 0.654 nan 8.190 nan 0.000 0.452 665 A N 1.440 124.304 122.820 0.074 0.000 2.581 665 A HA 1.063 5.380 4.320 -0.004 0.000 0.290 665 A C -0.598 176.986 177.584 -0.000 0.000 1.119 665 A CA -0.416 51.668 52.037 0.079 0.000 0.670 665 A CB 1.333 20.420 19.000 0.145 0.000 1.280 665 A HN 2.673 nan 8.150 nan 0.000 0.425 666 A N -0.266 122.548 122.820 -0.009 0.000 2.532 666 A HA 0.615 4.933 4.320 -0.004 0.000 0.296 666 A C -1.417 176.148 177.584 -0.032 0.000 1.058 666 A CA -0.313 51.694 52.037 -0.049 0.000 0.729 666 A CB 1.039 19.975 19.000 -0.107 0.000 1.285 666 A HN 1.655 nan 8.150 nan 0.000 0.396 667 V N 3.096 122.991 119.914 -0.032 0.000 2.364 667 V HA 0.625 4.743 4.120 -0.004 0.000 0.272 667 V C 1.354 177.431 176.094 -0.029 0.000 1.036 667 V CA 1.078 63.364 62.300 -0.023 0.000 0.880 667 V CB 0.092 31.904 31.823 -0.018 0.000 0.991 667 V HN 2.396 nan 8.190 nan 0.000 0.460 668 G N 5.389 114.174 108.800 -0.025 0.000 2.601 668 G HA2 -0.367 3.591 3.960 -0.004 0.000 0.306 668 G HA3 -0.367 3.591 3.960 -0.004 0.000 0.306 668 G C 1.265 176.143 174.900 -0.037 0.000 1.172 668 G CA 0.962 46.047 45.100 -0.026 0.000 0.966 668 G HN 1.387 nan 8.290 nan 0.000 0.542 669 S N 1.143 116.822 115.700 -0.036 0.000 2.515 669 S HA 0.399 4.866 4.470 -0.004 0.000 0.231 669 S C 2.416 176.976 174.600 -0.065 0.000 0.987 669 S CA 1.379 59.552 58.200 -0.044 0.000 0.936 669 S CB -0.111 63.071 63.200 -0.031 0.000 0.766 669 S HN 1.955 nan 8.310 nan 0.000 0.528 670 A N 2.975 125.753 122.820 -0.070 0.000 2.178 670 A HA -0.079 4.238 4.320 -0.004 0.000 0.218 670 A C 2.144 179.631 177.584 -0.162 0.000 1.157 670 A CA 1.244 53.216 52.037 -0.109 0.000 0.689 670 A CB -0.699 18.251 19.000 -0.084 0.000 0.787 670 A HN 0.834 nan 8.150 nan 0.000 0.465 671 K N 0.313 120.638 120.400 -0.125 0.000 2.211 671 K HA -0.195 4.122 4.320 -0.004 0.000 0.204 671 K C 1.838 178.334 176.600 -0.173 0.000 1.047 671 K CA 1.570 57.774 56.287 -0.138 0.000 0.935 671 K CB -0.323 32.118 32.500 -0.098 0.000 0.728 671 K HN 0.408 nan 8.250 nan 0.000 0.452 672 K N 1.135 121.436 120.400 -0.164 0.000 2.152 672 K HA -0.138 4.179 4.320 -0.004 0.000 0.206 672 K C 2.169 178.611 176.600 -0.263 0.000 1.048 672 K CA 1.201 57.387 56.287 -0.168 0.000 0.933 672 K CB -0.231 32.197 32.500 -0.120 0.000 0.721 672 K HN 0.300 nan 8.250 nan 0.000 0.447 673 A N 1.328 123.892 122.820 -0.427 0.000 1.908 673 A HA -0.139 4.178 4.320 -0.004 0.000 0.218 673 A C 2.079 179.316 177.584 -0.580 0.000 1.181 673 A CA 1.331 52.862 52.037 -0.843 0.000 0.627 673 A CB -0.509 17.650 19.000 -1.402 0.000 0.818 673 A HN 0.321 nan 8.150 nan 0.000 0.445 674 L N -1.267 119.722 121.223 -0.391 0.000 2.156 674 L HA -0.158 4.179 4.340 -0.004 0.000 0.208 674 L C 2.793 179.516 176.870 -0.244 0.000 1.095 674 L CA 1.366 56.031 54.840 -0.292 0.000 0.770 674 L CB -0.495 41.420 42.059 -0.241 0.000 0.914 674 L HN 0.525 nan 8.230 nan 0.000 0.439 675 Q N 0.197 119.871 119.800 -0.209 0.000 2.124 675 Q HA -0.198 4.140 4.340 -0.004 0.000 0.202 675 Q C 2.412 178.329 176.000 -0.140 0.000 0.977 675 Q CA 1.982 57.690 55.803 -0.159 0.000 0.850 675 Q CB 0.079 28.740 28.738 -0.129 0.000 0.901 675 Q HN 0.603 nan 8.270 nan 0.000 0.429 676 S N 0.449 116.065 115.700 -0.141 0.000 2.402 676 S HA -0.141 4.327 4.470 -0.004 0.000 0.229 676 S C 1.838 176.392 174.600 -0.077 0.000 1.021 676 S CA 1.125 59.274 58.200 -0.085 0.000 0.974 676 S CB -0.672 62.502 63.200 -0.043 0.000 0.800 676 S HN 0.605 nan 8.310 nan 0.000 0.484 677 I N -1.820 118.681 120.570 -0.114 0.000 3.684 677 I HA 0.478 4.645 4.170 -0.004 0.000 0.304 677 I C 1.170 177.181 176.117 -0.176 0.000 1.278 677 I CA 0.170 61.397 61.300 -0.122 0.000 1.272 677 I CB -0.841 37.082 38.000 -0.128 0.000 1.029 677 I HN 0.364 nan 8.210 nan 0.000 0.458 678 G N 1.885 110.577 108.800 -0.180 0.000 2.341 678 G HA2 -0.146 3.811 3.960 -0.004 0.000 0.278 678 G HA3 -0.146 3.811 3.960 -0.004 0.000 0.278 678 G C -0.372 174.366 174.900 -0.270 0.000 1.111 678 G CA 0.071 45.063 45.100 -0.180 0.000 0.982 678 G HN 0.320 nan 8.290 nan 0.000 0.502 679 V N -0.258 119.467 119.914 -0.315 0.000 2.588 679 V HA 0.561 4.678 4.120 -0.004 0.000 0.304 679 V C 0.267 176.207 176.094 -0.256 0.000 1.042 679 V CA -1.139 60.914 62.300 -0.410 0.000 0.877 679 V CB 1.980 33.423 31.823 -0.634 0.000 0.996 679 V HN 0.405 nan 8.190 nan 0.000 0.425 680 E N 1.973 122.056 120.200 -0.196 0.000 2.383 680 E HA 0.213 4.560 4.350 -0.004 0.000 0.264 680 E C 0.875 177.387 176.600 -0.147 0.000 1.050 680 E CA 0.078 56.394 56.400 -0.140 0.000 0.896 680 E CB 0.835 30.475 29.700 -0.101 0.000 0.982 680 E HN 0.679 nan 8.360 nan 0.000 0.424 681 E N 1.951 122.076 120.200 -0.124 0.000 2.216 681 E HA -0.143 4.204 4.350 -0.004 0.000 0.192 681 E C 1.440 177.969 176.600 -0.119 0.000 0.988 681 E CA 0.557 56.886 56.400 -0.119 0.000 0.834 681 E CB 0.178 29.825 29.700 -0.089 0.000 0.772 681 E HN 0.353 nan 8.360 nan 0.000 0.479 682 K N 2.195 122.534 120.400 -0.101 0.000 2.076 682 K HA -0.085 4.232 4.320 -0.004 0.000 0.204 682 K C 0.749 177.279 176.600 -0.117 0.000 1.051 682 K CA 0.374 56.609 56.287 -0.088 0.000 0.949 682 K CB -0.004 32.460 32.500 -0.059 0.000 0.726 682 K HN 0.094 nan 8.250 nan 0.000 0.443 683 E N 0.931 121.058 120.200 -0.122 0.000 2.461 683 E HA 0.033 4.380 4.350 -0.004 0.000 0.263 683 E C -0.684 175.783 176.600 -0.222 0.000 1.143 683 E CA -0.138 56.187 56.400 -0.125 0.000 0.994 683 E CB 0.350 30.000 29.700 -0.084 0.000 0.973 683 E HN 0.270 nan 8.360 nan 0.000 0.457 684 A N 1.548 124.247 122.820 -0.202 0.000 2.520 684 A HA 0.411 4.729 4.320 -0.004 0.000 0.245 684 A C 1.327 178.438 177.584 -0.789 0.000 1.072 684 A CA 0.361 52.217 52.037 -0.302 0.000 0.761 684 A CB -0.669 18.301 19.000 -0.049 0.000 1.004 684 A HN 1.260 nan 8.150 nan 0.000 0.499 685 G N 1.021 109.135 108.800 -1.143 0.000 2.199 685 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.254 685 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.254 685 G C 0.176 174.399 174.900 -1.129 0.000 0.982 685 G CA 0.217 44.357 45.100 -1.600 0.000 0.632 685 G HN 1.480 nan 8.290 nan 0.000 0.529 686 V N 0.792 120.130 119.914 -0.961 0.000 2.427 686 V HA 0.655 4.772 4.120 -0.004 0.000 0.286 686 V C -0.437 175.199 176.094 -0.764 0.000 1.034 686 V CA -0.694 61.226 62.300 -0.633 0.000 0.893 686 V CB 1.128 32.763 31.823 -0.313 0.000 0.982 686 V HN 0.263 nan 8.190 nan 0.000 0.452 687 Y N 3.063 123.321 120.300 -0.071 0.000 2.426 687 Y HA 0.727 5.274 4.550 -0.004 0.000 0.325 687 Y C 0.300 176.168 175.900 -0.052 0.000 0.989 687 Y CA -0.533 57.537 58.100 -0.049 0.000 1.284 687 Y CB 1.674 40.117 38.460 -0.028 0.000 1.104 687 Y HN 0.693 nan 8.280 nan 0.000 0.481 688 A N 2.292 125.142 122.820 0.050 0.000 2.330 688 A HA 0.988 5.305 4.320 -0.004 0.000 0.327 688 A C 0.358 177.953 177.584 0.019 0.000 1.155 688 A CA 0.092 52.134 52.037 0.008 0.000 0.803 688 A CB 1.094 20.070 19.000 -0.040 0.000 1.208 688 A HN 1.059 nan 8.150 nan 0.000 0.477 689 G N -0.430 108.375 108.800 0.007 0.000 2.373 689 G HA2 0.585 4.542 3.960 -0.004 0.000 0.250 689 G HA3 0.585 4.542 3.960 -0.004 0.000 0.250 689 G C -0.054 174.846 174.900 -0.000 0.000 1.304 689 G CA 0.159 45.262 45.100 0.005 0.000 0.948 689 G HN 1.927 nan 8.290 nan 0.000 0.474 690 A N -0.415 122.405 122.820 0.001 0.000 2.296 690 A HA 0.606 4.923 4.320 -0.004 0.000 0.264 690 A C 1.428 179.010 177.584 -0.005 0.000 1.097 690 A CA 1.118 53.153 52.037 -0.004 0.000 0.811 690 A CB 0.672 19.670 19.000 -0.003 0.000 1.072 690 A HN 0.971 nan 8.150 nan 0.000 0.495 691 Q N -0.574 119.221 119.800 -0.008 0.000 2.084 691 Q HA -0.227 4.110 4.340 -0.004 0.000 0.202 691 Q C 0.760 176.751 176.000 -0.014 0.000 0.978 691 Q CA 2.333 58.129 55.803 -0.012 0.000 0.844 691 Q CB -0.153 28.578 28.738 -0.012 0.000 0.898 691 Q HN 0.859 nan 8.270 nan 0.000 0.426 692 D N 0.443 120.836 120.400 -0.011 0.000 2.117 692 D HA -0.155 4.483 4.640 -0.004 0.000 0.197 692 D C 1.263 177.553 176.300 -0.017 0.000 0.987 692 D CA 1.373 55.365 54.000 -0.013 0.000 0.829 692 D CB -0.061 40.734 40.800 -0.008 0.000 0.961 692 D HN 0.412 nan 8.370 nan 0.000 0.460 693 E N -0.179 120.015 120.200 -0.010 0.000 2.427 693 E HA -0.009 4.338 4.350 -0.004 0.000 0.196 693 E C 1.678 178.269 176.600 -0.015 0.000 1.028 693 E CA 0.047 56.444 56.400 -0.006 0.000 0.864 693 E CB 0.519 30.226 29.700 0.012 0.000 0.813 693 E HN 0.129 nan 8.360 nan 0.000 0.514 694 V N 0.778 120.679 119.914 -0.022 0.000 2.492 694 V HA -0.128 3.990 4.120 -0.004 0.000 0.241 694 V C 2.099 178.139 176.094 -0.090 0.000 1.041 694 V CA 0.795 63.075 62.300 -0.034 0.000 1.057 694 V CB -0.123 31.697 31.823 -0.006 0.000 0.711 694 V HN 0.217 nan 8.190 nan 0.000 0.468 695 I N -0.259 120.273 120.570 -0.063 0.000 2.091 695 I HA -0.215 3.952 4.170 -0.004 0.000 0.239 695 I C 1.129 177.189 176.117 -0.095 0.000 1.061 695 I CA 1.477 62.738 61.300 -0.065 0.000 1.317 695 I CB -0.208 37.769 38.000 -0.038 0.000 1.031 695 I HN 0.211 nan 8.210 nan 0.000 0.401 696 K N 0.790 121.138 120.400 -0.087 0.000 2.298 696 K HA 0.303 4.620 4.320 -0.004 0.000 0.280 696 K C 0.701 177.187 176.600 -0.190 0.000 1.032 696 K CA 0.622 56.849 56.287 -0.100 0.000 0.958 696 K CB 1.068 33.536 32.500 -0.053 0.000 0.978 696 K HN 0.449 nan 8.250 nan 0.000 0.472 697 G N 0.869 109.517 108.800 -0.253 0.000 2.611 697 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.208 697 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.208 697 G C 0.982 175.325 174.900 -0.928 0.000 1.201 697 G CA 0.070 44.849 45.100 -0.536 0.000 0.739 697 G HN 0.367 nan 8.290 nan 0.000 0.528 698 V N 1.637 121.065 119.914 -0.811 0.000 2.343 698 V HA -0.073 4.044 4.120 -0.004 0.000 0.247 698 V C 2.557 178.571 176.094 -0.133 0.000 1.051 698 V CA 2.959 65.007 62.300 -0.419 0.000 1.036 698 V CB -0.485 31.224 31.823 -0.190 0.000 0.654 698 V HN 0.623 nan 8.190 nan 0.000 0.451 699 E N -0.254 119.878 120.200 -0.114 0.000 2.106 699 E HA -0.210 4.138 4.350 -0.004 0.000 0.192 699 E C 2.235 178.837 176.600 0.004 0.000 0.984 699 E CA 1.225 57.608 56.400 -0.027 0.000 0.806 699 E CB -0.086 29.598 29.700 -0.027 0.000 0.750 699 E HN 0.681 nan 8.360 nan 0.000 0.458 700 E N -0.025 120.161 120.200 -0.024 0.000 2.106 700 E HA -0.106 4.242 4.350 -0.004 0.000 0.192 700 E C 2.174 178.847 176.600 0.123 0.000 0.984 700 E CA 0.804 57.228 56.400 0.039 0.000 0.806 700 E CB -0.097 29.624 29.700 0.035 0.000 0.750 700 E HN 0.292 nan 8.360 nan 0.000 0.458 701 G N 1.065 109.966 108.800 0.168 0.000 2.443 701 G HA2 -0.191 3.766 3.960 -0.004 0.000 0.219 701 G HA3 -0.191 3.766 3.960 -0.004 0.000 0.219 701 G C 1.541 176.612 174.900 0.286 0.000 1.131 701 G CA 0.205 45.554 45.100 0.414 0.000 0.775 701 G HN 0.087 nan 8.290 nan 0.000 0.547 702 L N -0.233 121.107 121.223 0.195 0.000 2.217 702 L HA 0.034 4.371 4.340 -0.004 0.000 0.211 702 L C 2.844 179.838 176.870 0.206 0.000 1.107 702 L CA 0.782 55.741 54.840 0.198 0.000 0.783 702 L CB -0.123 42.033 42.059 0.161 0.000 0.919 702 L HN 0.162 nan 8.230 nan 0.000 0.442 703 K N -0.466 120.017 120.400 0.139 0.000 2.097 703 K HA -0.094 4.224 4.320 -0.004 0.000 0.205 703 K C 2.005 178.659 176.600 0.090 0.000 1.050 703 K CA 1.037 57.386 56.287 0.103 0.000 0.938 703 K CB -0.079 32.462 32.500 0.069 0.000 0.718 703 K HN 0.133 nan 8.250 nan 0.000 0.442 704 V N 0.723 120.667 119.914 0.049 0.000 2.548 704 V HA -0.185 3.932 4.120 -0.004 0.000 0.249 704 V C 1.419 177.536 176.094 0.038 0.000 1.055 704 V CA 1.708 63.965 62.300 -0.073 0.000 1.065 704 V CB -0.695 30.894 31.823 -0.390 0.000 0.681 704 V HN 0.387 nan 8.190 nan 0.000 0.462 705 F N -0.336 119.572 119.950 -0.071 0.000 2.551 705 F HA -0.362 4.163 4.527 -0.004 0.000 0.704 705 F C 0.595 176.444 175.800 0.082 0.000 0.486 705 F CA 2.250 60.261 58.000 0.020 0.000 0.741 705 F CB -0.573 38.419 39.000 -0.012 0.000 1.617 705 F HN 0.217 nan 8.300 nan 0.000 0.268 706 K N 0.603 121.093 120.400 0.150 0.000 2.376 706 K HA 0.516 4.834 4.320 -0.004 0.000 0.257 706 K C -1.522 175.143 176.600 0.108 0.000 0.939 706 K CA -0.324 56.087 56.287 0.206 0.000 0.809 706 K CB 0.822 33.639 32.500 0.529 0.000 1.121 706 K HN 0.083 nan 8.250 nan 0.000 0.425 707 F N 5.507 125.589 119.950 0.221 0.000 2.368 707 F HA 0.222 4.747 4.527 -0.004 0.000 0.362 707 F C 1.014 176.959 175.800 0.242 0.000 1.137 707 F CA -0.375 57.728 58.000 0.173 0.000 1.161 707 F CB 0.441 39.479 39.000 0.062 0.000 1.265 707 F HN 0.397 nan 8.300 nan 0.000 0.530 708 L N 2.738 124.171 121.223 0.351 0.000 2.478 708 L HA -0.086 4.251 4.340 -0.004 0.000 0.223 708 L C 2.232 179.280 176.870 0.298 0.000 1.140 708 L CA 0.435 55.498 54.840 0.371 0.000 0.842 708 L CB -0.354 41.794 42.059 0.148 0.000 0.953 708 L HN 0.572 nan 8.230 nan 0.000 0.452 709 E N 0.915 121.240 120.200 0.209 0.000 2.338 709 E HA -0.201 4.147 4.350 -0.004 0.000 0.197 709 E C 1.628 178.251 176.600 0.038 0.000 1.007 709 E CA 0.702 57.169 56.400 0.112 0.000 0.849 709 E CB -0.184 29.577 29.700 0.101 0.000 0.774 709 E HN 0.544 nan 8.360 nan 0.000 0.506 710 R N -0.008 120.470 120.500 -0.037 0.000 2.275 710 R HA 0.159 4.496 4.340 -0.004 0.000 0.199 710 R C 0.024 176.091 176.300 -0.388 0.000 0.989 710 R CA 0.167 56.087 56.100 -0.299 0.000 1.016 710 R CB -0.014 29.931 30.300 -0.592 0.000 0.918 710 R HN 0.062 nan 8.270 nan 0.000 0.473 711 F N 0.799 120.760 119.950 0.018 0.000 2.420 711 F HA 0.401 4.926 4.527 -0.004 0.000 0.342 711 F C 0.629 176.415 175.800 -0.024 0.000 1.113 711 F CA -1.207 56.812 58.000 0.031 0.000 1.059 711 F CB 1.030 40.081 39.000 0.086 0.000 1.128 711 F HN -0.095 nan 8.300 nan 0.000 0.475 712 A N 2.959 125.869 122.820 0.151 0.000 2.388 712 A HA 0.642 4.959 4.320 -0.004 0.000 0.257 712 A C -0.470 177.135 177.584 0.034 0.000 1.095 712 A CA -0.419 51.660 52.037 0.070 0.000 0.791 712 A CB 0.308 19.347 19.000 0.064 0.000 1.029 712 A HN 0.582 nan 8.150 nan 0.000 0.489 713 V N 1.786 121.700 119.914 -0.001 0.000 2.815 713 V HA 0.270 4.387 4.120 -0.004 0.000 0.314 713 V C -0.441 175.646 176.094 -0.012 0.000 1.064 713 V CA -1.032 61.248 62.300 -0.033 0.000 0.952 713 V CB 1.906 33.694 31.823 -0.059 0.000 1.020 713 V HN 0.862 nan 8.190 nan 0.000 0.439 714 D N 2.662 123.055 120.400 -0.013 0.000 2.382 714 D HA 0.432 5.069 4.640 -0.004 0.000 0.259 714 D C 0.988 177.288 176.300 -0.001 0.000 1.224 714 D CA 1.643 55.643 54.000 0.001 0.000 0.894 714 D CB 1.060 41.864 40.800 0.006 0.000 1.127 714 D HN 1.057 nan 8.370 nan 0.000 0.487 715 G N 2.608 111.410 108.800 0.003 0.000 2.175 715 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.182 715 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.182 715 G C 0.130 175.031 174.900 0.002 0.000 1.003 715 G CA -0.535 44.566 45.100 0.001 0.000 0.666 715 G HN 0.435 nan 8.290 nan 0.000 0.506 716 D N 0.000 120.402 120.400 0.003 0.000 6.856 716 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 716 D CA 0.000 54.003 54.000 0.004 0.000 0.868 716 D CB 0.000 40.804 40.800 0.007 0.000 0.688 716 D HN 0.000 nan 8.370 nan 0.000 0.683