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 2vr0_1_E DATA FIRST_RESID 25 DATA SEQUENCE AGCSDVSTEL KTPVYKTKLT AEEIRNSAFK PEFPKQYASY ERNDETTVMT DATA SEQUENCE EYKGSVPFNK NDNVNPLPEG YRHAQPYLKN LWLGYPFMYE YREARGHTYA DATA SEQUENCE IQDFLHIDRI NRYAEKGGLP ATCWNCKTPK MMEWVKESGD GFWAKDVNEF DATA SEQUENCE RDKIDMKDHT IGCATCHDPQ TMELRITSVP LTDYLVSQGK DPKKLPRNEM DATA SEQUENCE RALVCGQCHV EYYFNGPTMG VNKKPVFPWA EGFDPADMYR YYDKHGDLQV DATA SEQUENCE KGFEGKFADW THPASKTPMI KAQHPEYETW INGTHGAAGV TCADCHMSYT DATA SEQUENCE RSDDKKKISS HWWTSPMKDP EMRACRQCHS DKTPDYLKSR VLFTQKRTFD DATA SEQUENCE LLLAAQEVSV KAHEAVRLAN EYQGAKAAGY DDLMIQAREM VRKGQFFWDY DATA SEQUENCE VSAENSVGFH NPAKALDTLA QSQQFSQKAI DLAMEATQYG IGKDLSGDIK DATA SEQUENCE TIVPPILKMN RKLQQDPEFM KTHKWFQYLP VLPKADQVWD GQKRL 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.585 177.584 0.001 0.000 1.274 25 A CA 0.000 52.038 52.037 0.001 0.000 0.836 25 A CB 0.000 19.001 19.000 0.001 0.000 0.831 26 G N -1.620 107.180 108.800 0.001 0.000 2.556 26 G HA2 0.526 4.487 3.960 0.003 0.000 0.294 26 G HA3 0.526 4.487 3.960 0.003 0.000 0.294 26 G C -0.120 174.781 174.900 0.000 0.000 1.516 26 G CA 0.465 45.566 45.100 0.001 0.000 0.824 26 G HN 1.570 nan 8.290 nan 0.000 0.535 27 C N -0.547 118.753 119.300 0.000 0.000 4.150 27 C HA 0.667 5.129 4.460 0.003 0.000 0.330 27 C C 0.779 175.769 174.990 0.000 0.000 1.905 27 C CA 0.625 59.643 59.018 0.000 0.000 1.724 27 C CB -0.369 27.371 27.740 0.000 0.000 3.096 27 C HN 1.470 nan 8.230 nan 0.000 0.601 28 S N 0.960 116.660 115.700 0.000 0.000 2.651 28 S HA 0.599 5.071 4.470 0.003 0.000 0.291 28 S C -0.950 173.650 174.600 -0.000 0.000 1.141 28 S CA 0.046 58.246 58.200 0.000 0.000 1.027 28 S CB 1.484 64.684 63.200 -0.000 0.000 1.043 28 S HN 0.364 nan 8.310 nan 0.000 0.530 29 D N 0.778 121.178 120.400 0.000 0.000 2.339 29 D HA 0.374 5.016 4.640 0.003 0.000 0.245 29 D C 0.404 176.704 176.300 -0.000 0.000 1.115 29 D CA -0.435 53.565 54.000 0.000 0.000 0.917 29 D CB 1.124 41.924 40.800 0.001 0.000 1.192 29 D HN 0.554 nan 8.370 nan 0.000 0.428 30 V N 0.633 120.547 119.914 -0.001 0.000 3.287 30 V HA 0.230 4.352 4.120 0.003 0.000 0.306 30 V C 0.587 176.681 176.094 0.000 0.000 1.103 30 V CA -0.607 61.693 62.300 -0.001 0.000 1.159 30 V CB 0.896 32.717 31.823 -0.002 0.000 1.036 30 V HN 0.475 nan 8.190 nan 0.000 0.487 31 S N 0.129 115.828 115.700 -0.000 0.000 2.442 31 S HA 0.306 4.778 4.470 0.003 0.000 0.297 31 S C 0.970 175.573 174.600 0.004 0.000 1.131 31 S CA -0.126 58.075 58.200 0.002 0.000 1.092 31 S CB 1.313 64.514 63.200 0.001 0.000 0.998 31 S HN 0.889 nan 8.310 nan 0.000 0.478 32 T N 3.977 118.534 114.554 0.006 0.000 2.962 32 T HA -0.040 4.312 4.350 0.003 0.000 0.270 32 T C 1.511 176.218 174.700 0.012 0.000 1.088 32 T CA 0.988 63.093 62.100 0.009 0.000 1.127 32 T CB -0.126 68.748 68.868 0.009 0.000 0.883 32 T HN 0.629 nan 8.240 nan 0.000 0.493 33 E N 0.967 121.174 120.200 0.011 0.000 2.077 33 E HA -0.017 4.335 4.350 0.003 0.000 0.193 33 E C 1.032 177.642 176.600 0.018 0.000 0.989 33 E CA 0.401 56.810 56.400 0.014 0.000 0.800 33 E CB -0.294 29.413 29.700 0.012 0.000 0.746 33 E HN 0.468 nan 8.360 nan 0.000 0.452 34 L N 1.308 122.540 121.223 0.014 0.000 3.664 34 L HA -0.177 4.164 4.340 0.003 0.000 0.560 34 L C 0.334 177.217 176.870 0.022 0.000 1.285 34 L CA 0.076 54.926 54.840 0.017 0.000 0.864 34 L CB -0.974 41.100 42.059 0.026 0.000 1.512 34 L HN 0.025 nan 8.230 nan 0.000 0.853 35 K N 2.204 122.612 120.400 0.014 0.000 2.338 35 K HA 0.205 4.527 4.320 0.003 0.000 0.290 35 K C 0.479 177.087 176.600 0.014 0.000 1.069 35 K CA 0.110 56.404 56.287 0.013 0.000 0.941 35 K CB 0.539 33.040 32.500 0.002 0.000 1.023 35 K HN 0.345 nan 8.250 nan 0.000 0.477 36 T N 3.696 118.269 114.554 0.033 0.000 2.928 36 T HA 0.145 4.497 4.350 0.003 0.000 0.305 36 T C -2.220 172.473 174.700 -0.012 0.000 1.035 36 T CA -1.324 60.805 62.100 0.049 0.000 1.145 36 T CB 0.120 69.046 68.868 0.096 0.000 0.963 36 T HN 0.404 nan 8.240 nan 0.000 0.545 37 P HA 0.225 nan 4.420 nan 0.000 0.266 37 P C -0.676 176.350 177.300 -0.457 0.000 1.193 37 P CA -0.416 62.545 63.100 -0.232 0.000 0.770 37 P CB 0.380 31.944 31.700 -0.225 0.000 0.836 38 V N 3.549 123.173 119.914 -0.483 0.000 2.547 38 V HA 0.401 4.523 4.120 0.003 0.000 0.299 38 V C -0.478 175.304 176.094 -0.520 0.000 1.040 38 V CA -0.263 61.806 62.300 -0.384 0.000 0.913 38 V CB 0.878 32.623 31.823 -0.130 0.000 0.992 38 V HN 0.424 nan 8.190 nan 0.000 0.449 39 Y N 2.476 122.842 120.300 0.110 0.000 2.570 39 Y HA 0.741 5.293 4.550 0.004 0.000 0.345 39 Y C -0.039 175.930 175.900 0.116 0.000 1.014 39 Y CA -1.176 57.012 58.100 0.146 0.000 1.063 39 Y CB 2.006 40.611 38.460 0.242 0.000 1.272 39 Y HN 0.444 nan 8.280 nan 0.000 0.477 40 K N 1.767 122.326 120.400 0.266 0.000 2.723 40 K HA 0.263 4.585 4.320 0.003 0.000 0.229 40 K C -0.705 175.970 176.600 0.125 0.000 1.022 40 K CA -0.379 56.003 56.287 0.159 0.000 1.045 40 K CB 0.357 32.911 32.500 0.089 0.000 1.227 40 K HN 0.744 nan 8.250 nan 0.000 0.516 41 T N -0.339 114.297 114.554 0.137 0.000 2.726 41 T HA 0.206 4.558 4.350 0.003 0.000 0.294 41 T C 0.814 175.508 174.700 -0.009 0.000 1.013 41 T CA -0.215 61.916 62.100 0.052 0.000 0.996 41 T CB 0.762 69.672 68.868 0.070 0.000 1.016 41 T HN 0.538 nan 8.240 nan 0.000 0.529 42 K N 0.036 120.397 120.400 -0.065 0.000 2.444 42 K HA 0.244 4.565 4.320 0.003 0.000 0.193 42 K C 0.290 176.839 176.600 -0.085 0.000 1.024 42 K CA -0.026 56.218 56.287 -0.071 0.000 1.077 42 K CB -0.233 32.212 32.500 -0.091 0.000 0.833 42 K HN 0.501 nan 8.250 nan 0.000 0.517 43 L N 1.629 122.787 121.223 -0.107 0.000 2.436 43 L HA 0.091 4.432 4.340 0.003 0.000 0.265 43 L C 1.015 177.832 176.870 -0.088 0.000 1.168 43 L CA -0.522 54.231 54.840 -0.145 0.000 0.815 43 L CB 0.435 42.335 42.059 -0.265 0.000 1.109 43 L HN 0.081 nan 8.230 nan 0.000 0.462 44 T N -1.002 113.501 114.554 -0.086 0.000 2.868 44 T HA 0.314 4.666 4.350 0.003 0.000 0.292 44 T C 1.213 175.890 174.700 -0.038 0.000 1.028 44 T CA -0.167 61.902 62.100 -0.052 0.000 1.059 44 T CB 1.508 70.347 68.868 -0.048 0.000 0.991 44 T HN 0.675 nan 8.240 nan 0.000 0.531 45 A N 1.092 123.900 122.820 -0.021 0.000 2.032 45 A HA -0.083 4.238 4.320 0.003 0.000 0.221 45 A C 1.978 179.557 177.584 -0.009 0.000 1.165 45 A CA 1.860 53.893 52.037 -0.007 0.000 0.645 45 A CB -0.837 18.159 19.000 -0.007 0.000 0.807 45 A HN 0.935 nan 8.150 nan 0.000 0.453 46 E N -0.821 119.365 120.200 -0.024 0.000 2.501 46 E HA 0.143 4.495 4.350 0.003 0.000 0.201 46 E C -0.121 176.463 176.600 -0.027 0.000 1.016 46 E CA -0.268 56.113 56.400 -0.032 0.000 0.920 46 E CB 0.285 29.957 29.700 -0.047 0.000 1.023 46 E HN 0.468 nan 8.360 nan 0.000 0.474 47 E N 0.726 120.910 120.200 -0.026 0.000 2.558 47 E HA -0.080 4.272 4.350 0.003 0.000 0.255 47 E C 0.571 177.214 176.600 0.071 0.000 0.968 47 E CA 0.411 56.793 56.400 -0.030 0.000 0.939 47 E CB 0.300 29.912 29.700 -0.147 0.000 0.921 47 E HN 0.416 nan 8.360 nan 0.000 0.477 48 I N 0.902 121.531 120.570 0.098 0.000 4.526 48 I HA 0.303 4.475 4.170 0.003 0.000 0.330 48 I C 0.178 176.461 176.117 0.278 0.000 1.323 48 I CA -0.564 60.836 61.300 0.167 0.000 1.218 48 I CB 0.373 38.374 38.000 0.003 0.000 1.233 48 I HN 0.069 nan 8.210 nan 0.000 0.430 49 R N 3.197 123.844 120.500 0.245 0.000 2.399 49 R HA 0.169 4.511 4.340 0.003 0.000 0.324 49 R C 0.632 177.104 176.300 0.286 0.000 1.030 49 R CA -0.176 56.040 56.100 0.194 0.000 0.984 49 R CB -0.030 30.316 30.300 0.076 0.000 0.961 49 R HN 0.306 nan 8.270 nan 0.000 0.433 50 N N 1.397 120.249 118.700 0.253 0.000 2.060 50 N HA -0.225 4.517 4.740 0.003 0.000 0.195 50 N C 1.510 177.279 175.510 0.432 0.000 1.028 50 N CA 2.249 55.483 53.050 0.308 0.000 0.861 50 N CB -0.199 38.402 38.487 0.190 0.000 1.029 50 N HN 0.574 nan 8.380 nan 0.000 0.428 51 S N -0.182 115.666 115.700 0.246 0.000 2.603 51 S HA 0.169 4.641 4.470 0.003 0.000 0.229 51 S C 1.775 176.351 174.600 -0.039 0.000 0.972 51 S CA 0.598 58.833 58.200 0.059 0.000 0.935 51 S CB -0.001 63.221 63.200 0.037 0.000 0.769 51 S HN 0.366 nan 8.310 nan 0.000 0.536 52 A N 0.596 123.439 122.820 0.038 0.000 2.072 52 A HA 0.350 4.672 4.320 0.003 0.000 0.216 52 A C 1.472 178.944 177.584 -0.187 0.000 1.156 52 A CA 0.352 52.320 52.037 -0.116 0.000 0.701 52 A CB -0.694 18.192 19.000 -0.189 0.000 0.816 52 A HN 0.556 nan 8.150 nan 0.000 0.458 53 F N 0.092 120.010 119.950 -0.053 0.000 2.615 53 F HA 0.108 4.637 4.527 0.002 0.000 0.297 53 F C 2.014 177.761 175.800 -0.088 0.000 1.124 53 F CA 0.973 58.985 58.000 0.020 0.000 1.451 53 F CB -0.054 39.011 39.000 0.107 0.000 1.103 53 F HN 0.146 nan 8.300 nan 0.000 0.569 54 K N 1.041 121.321 120.400 -0.200 0.000 2.020 54 K HA -0.181 4.141 4.320 0.003 0.000 0.212 54 K C -0.784 175.662 176.600 -0.257 0.000 1.050 54 K CA 1.843 57.827 56.287 -0.504 0.000 0.929 54 K CB -1.163 30.816 32.500 -0.868 0.000 0.714 54 K HN 0.104 nan 8.250 nan 0.000 0.443 55 P HA -0.082 nan 4.420 nan 0.000 0.223 55 P C 0.158 177.313 177.300 -0.241 0.000 1.151 55 P CA 1.189 64.169 63.100 -0.199 0.000 0.787 55 P CB 0.154 31.749 31.700 -0.175 0.000 0.788 56 E N -1.965 118.025 120.200 -0.349 0.000 2.415 56 E HA 0.111 4.462 4.350 0.003 0.000 0.197 56 E C -0.088 175.911 176.600 -1.002 0.000 1.007 56 E CA 0.310 56.311 56.400 -0.665 0.000 0.890 56 E CB 0.159 29.355 29.700 -0.840 0.000 0.891 56 E HN 0.301 nan 8.360 nan 0.000 0.496 57 F N 0.667 120.578 119.950 -0.065 0.000 2.584 57 F HA 0.242 4.771 4.527 0.002 0.000 0.328 57 F C -1.895 173.889 175.800 -0.027 0.000 1.407 57 F CA -1.741 56.217 58.000 -0.069 0.000 1.145 57 F CB 1.348 40.277 39.000 -0.118 0.000 1.440 57 F HN -0.078 nan 8.300 nan 0.000 0.580 58 P HA -0.143 nan 4.420 nan 0.000 0.219 58 P C 1.080 178.442 177.300 0.103 0.000 1.150 58 P CA 1.457 64.595 63.100 0.062 0.000 0.814 58 P CB 0.359 32.062 31.700 0.005 0.000 0.787 59 K N -0.333 120.120 120.400 0.087 0.000 2.062 59 K HA -0.101 4.221 4.320 0.003 0.000 0.205 59 K C 2.422 179.047 176.600 0.042 0.000 1.051 59 K CA 1.209 57.536 56.287 0.067 0.000 0.941 59 K CB -0.273 32.270 32.500 0.072 0.000 0.719 59 K HN 0.046 nan 8.250 nan 0.000 0.440 60 Q N -0.089 119.716 119.800 0.007 0.000 2.046 60 Q HA -0.143 4.198 4.340 0.003 0.000 0.200 60 Q C 1.832 177.762 176.000 -0.117 0.000 0.975 60 Q CA 1.467 57.165 55.803 -0.175 0.000 0.836 60 Q CB -0.375 28.085 28.738 -0.462 0.000 0.896 60 Q HN 0.308 nan 8.270 nan 0.000 0.428 61 Y N 0.680 120.925 120.300 -0.092 0.000 2.097 61 Y HA -0.314 4.237 4.550 0.003 0.000 0.282 61 Y C 2.213 178.145 175.900 0.053 0.000 1.152 61 Y CA 1.629 59.731 58.100 0.003 0.000 1.136 61 Y CB -0.606 37.870 38.460 0.027 0.000 0.975 61 Y HN 0.146 nan 8.280 nan 0.000 0.498 62 A N -1.030 121.894 122.820 0.173 0.000 1.884 62 A HA -0.330 3.992 4.320 0.003 0.000 0.219 62 A C 2.491 180.034 177.584 -0.068 0.000 1.197 62 A CA 2.484 54.552 52.037 0.052 0.000 0.637 62 A CB -1.577 17.443 19.000 0.035 0.000 0.827 62 A HN 0.507 nan 8.150 nan 0.000 0.450 63 S N -2.201 113.461 115.700 -0.063 0.000 2.368 63 S HA -0.201 4.271 4.470 0.003 0.000 0.225 63 S C 1.870 176.368 174.600 -0.170 0.000 1.030 63 S CA 1.647 59.780 58.200 -0.111 0.000 0.999 63 S CB -0.549 62.632 63.200 -0.031 0.000 0.844 63 S HN 0.707 nan 8.310 nan 0.000 0.459 64 Y N 1.997 122.122 120.300 -0.292 0.000 2.165 64 Y HA -0.093 4.459 4.550 0.003 0.000 0.286 64 Y C 2.031 177.751 175.900 -0.299 0.000 1.155 64 Y CA 2.172 60.076 58.100 -0.327 0.000 1.164 64 Y CB -0.529 37.704 38.460 -0.378 0.000 0.978 64 Y HN 0.362 nan 8.280 nan 0.000 0.513 65 E N -0.067 119.893 120.200 -0.400 0.000 2.333 65 E HA -0.190 4.162 4.350 0.003 0.000 0.198 65 E C 1.985 178.324 176.600 -0.435 0.000 1.007 65 E CA 0.640 56.780 56.400 -0.432 0.000 0.845 65 E CB -0.117 29.446 29.700 -0.227 0.000 0.766 65 E HN 0.517 nan 8.360 nan 0.000 0.507 66 R N 0.708 120.896 120.500 -0.521 0.000 2.328 66 R HA -0.010 4.331 4.340 0.003 0.000 0.207 66 R C 1.530 177.404 176.300 -0.711 0.000 1.056 66 R CA 0.347 55.953 56.100 -0.824 0.000 1.016 66 R CB -0.011 29.459 30.300 -1.384 0.000 0.872 66 R HN 0.139 nan 8.270 nan 0.000 0.471 67 N N 0.810 119.303 118.700 -0.346 0.000 2.459 67 N HA -0.114 4.628 4.740 0.003 0.000 0.181 67 N C 0.511 175.986 175.510 -0.059 0.000 1.046 67 N CA 0.895 53.929 53.050 -0.025 0.000 0.904 67 N CB 0.044 38.504 38.487 -0.045 0.000 0.964 67 N HN 0.191 nan 8.380 nan 0.000 0.444 68 D N 1.072 121.337 120.400 -0.226 0.000 2.309 68 D HA -0.098 4.544 4.640 0.003 0.000 0.212 68 D C 0.771 177.138 176.300 0.111 0.000 0.968 68 D CA 0.605 54.498 54.000 -0.179 0.000 0.882 68 D CB -0.050 40.616 40.800 -0.225 0.000 0.918 68 D HN 0.269 nan 8.370 nan 0.000 0.503 69 E N 0.660 120.898 120.200 0.064 0.000 2.366 69 E HA -0.017 4.335 4.350 0.003 0.000 0.266 69 E C -0.220 176.504 176.600 0.206 0.000 1.015 69 E CA 0.671 57.144 56.400 0.122 0.000 0.906 69 E CB 0.697 30.464 29.700 0.111 0.000 0.979 69 E HN -0.114 nan 8.360 nan 0.000 0.443 70 T N 2.630 117.270 114.554 0.143 0.000 3.672 70 T HA 0.134 4.486 4.350 0.003 0.000 0.296 70 T C 0.430 175.149 174.700 0.032 0.000 0.979 70 T CA 0.389 62.537 62.100 0.081 0.000 1.013 70 T CB -0.177 68.685 68.868 -0.010 0.000 1.184 70 T HN 0.543 nan 8.240 nan 0.000 0.477 71 T N -2.146 112.438 114.554 0.050 0.000 2.969 71 T HA 0.380 4.732 4.350 0.003 0.000 0.258 71 T C 0.407 175.123 174.700 0.026 0.000 0.962 71 T CA -0.020 62.097 62.100 0.028 0.000 0.903 71 T CB 0.289 69.173 68.868 0.027 0.000 1.177 71 T HN 0.114 nan 8.240 nan 0.000 0.511 72 V N 2.817 122.759 119.914 0.047 0.000 2.498 72 V HA 0.632 4.754 4.120 0.003 0.000 0.279 72 V C -0.348 175.748 176.094 0.002 0.000 1.048 72 V CA -0.486 61.836 62.300 0.037 0.000 0.967 72 V CB 1.078 32.946 31.823 0.075 0.000 0.988 72 V HN 0.393 nan 8.190 nan 0.000 0.473 73 M N 4.698 124.284 119.600 -0.022 0.000 2.456 73 M HA 0.546 5.028 4.480 0.003 0.000 0.324 73 M C 0.228 176.503 176.300 -0.043 0.000 1.124 73 M CA -0.072 55.189 55.300 -0.065 0.000 0.959 73 M CB 2.073 34.608 32.600 -0.109 0.000 1.692 73 M HN 0.905 nan 8.290 nan 0.000 0.444 74 T N -0.456 114.071 114.554 -0.045 0.000 2.906 74 T HA 0.485 4.836 4.350 0.003 0.000 0.283 74 T C 0.823 175.522 174.700 -0.001 0.000 1.098 74 T CA -0.137 61.948 62.100 -0.024 0.000 0.960 74 T CB 0.318 69.170 68.868 -0.027 0.000 1.776 74 T HN 0.620 nan 8.240 nan 0.000 0.594 75 E N -0.341 119.846 120.200 -0.021 0.000 2.028 75 E HA -0.009 4.342 4.350 0.003 0.000 0.191 75 E C 1.421 177.907 176.600 -0.190 0.000 0.988 75 E CA 1.591 57.919 56.400 -0.119 0.000 0.799 75 E CB -0.416 29.168 29.700 -0.195 0.000 0.755 75 E HN 0.752 nan 8.360 nan 0.000 0.447 76 Y N -0.923 119.429 120.300 0.088 0.000 2.483 76 Y HA 0.311 4.863 4.550 0.003 0.000 0.258 76 Y C 0.728 176.678 175.900 0.083 0.000 1.083 76 Y CA -0.278 57.851 58.100 0.048 0.000 1.283 76 Y CB 0.703 39.078 38.460 -0.142 0.000 1.178 76 Y HN -0.202 nan 8.280 nan 0.000 0.515 77 K N -0.404 120.085 120.400 0.149 0.000 2.208 77 K HA 0.836 5.157 4.320 0.003 0.000 0.240 77 K C 0.110 176.707 176.600 -0.004 0.000 1.088 77 K CA -0.129 56.207 56.287 0.081 0.000 0.902 77 K CB 1.263 33.806 32.500 0.071 0.000 1.355 77 K HN 0.160 nan 8.250 nan 0.000 0.526 78 G N -0.648 108.145 108.800 -0.012 0.000 2.368 78 G HA2 0.079 4.041 3.960 0.003 0.000 0.269 78 G HA3 0.079 4.041 3.960 0.003 0.000 0.269 78 G C -0.794 174.097 174.900 -0.014 0.000 1.291 78 G CA -0.291 44.790 45.100 -0.031 0.000 0.903 78 G HN 0.271 nan 8.290 nan 0.000 0.483 79 S N -0.718 114.982 115.700 -0.001 0.000 2.780 79 S HA 0.351 4.822 4.470 0.003 0.000 0.248 79 S C 0.164 174.761 174.600 -0.007 0.000 1.036 79 S CA 0.056 58.268 58.200 0.021 0.000 1.061 79 S CB 0.953 64.205 63.200 0.086 0.000 1.037 79 S HN 0.733 nan 8.310 nan 0.000 0.584 80 V N 4.947 124.855 119.914 -0.010 0.000 2.432 80 V HA 0.274 4.396 4.120 0.003 0.000 0.271 80 V C -2.144 173.938 176.094 -0.020 0.000 1.046 80 V CA -1.751 60.548 62.300 -0.003 0.000 0.945 80 V CB 0.706 32.546 31.823 0.029 0.000 0.992 80 V HN 0.112 nan 8.190 nan 0.000 0.471 81 P HA 0.140 nan 4.420 nan 0.000 0.218 81 P C -0.119 177.102 177.300 -0.132 0.000 1.793 81 P CA -0.322 62.681 63.100 -0.162 0.000 0.941 81 P CB -0.555 31.053 31.700 -0.153 0.000 1.919 82 F N -0.661 119.241 119.950 -0.079 0.000 2.440 82 F HA 0.307 4.836 4.527 0.003 0.000 0.323 82 F C 0.505 176.291 175.800 -0.023 0.000 1.192 82 F CA -0.858 57.118 58.000 -0.041 0.000 1.252 82 F CB -0.087 38.895 39.000 -0.029 0.000 1.214 82 F HN -0.142 nan 8.300 nan 0.000 0.578 83 N N 2.850 121.717 118.700 0.279 0.000 2.405 83 N HA 0.012 4.754 4.740 0.003 0.000 0.260 83 N C 0.425 176.120 175.510 0.309 0.000 1.152 83 N CA -0.111 53.048 53.050 0.182 0.000 0.948 83 N CB 1.086 39.686 38.487 0.188 0.000 1.111 83 N HN 0.665 nan 8.380 nan 0.000 0.485 84 K N 1.177 121.610 120.400 0.054 0.000 2.520 84 K HA -0.120 4.202 4.320 0.003 0.000 0.197 84 K C 1.022 177.832 176.600 0.349 0.000 1.043 84 K CA 0.731 57.115 56.287 0.162 0.000 0.944 84 K CB 0.049 32.433 32.500 -0.193 0.000 0.770 84 K HN 0.548 nan 8.250 nan 0.000 0.480 85 N N 0.187 119.069 118.700 0.304 0.000 2.203 85 N HA -0.066 4.676 4.740 0.003 0.000 0.207 85 N C -0.623 174.997 175.510 0.184 0.000 1.130 85 N CA 0.151 53.343 53.050 0.238 0.000 0.861 85 N CB 0.439 39.060 38.487 0.223 0.000 1.005 85 N HN -0.105 nan 8.380 nan 0.000 0.507 86 D N 1.563 122.098 120.400 0.225 0.000 2.477 86 D HA 0.098 4.740 4.640 0.003 0.000 0.239 86 D C 0.153 176.515 176.300 0.103 0.000 1.102 86 D CA -0.377 53.714 54.000 0.151 0.000 0.901 86 D CB 0.326 41.225 40.800 0.164 0.000 1.026 86 D HN 0.235 nan 8.370 nan 0.000 0.515 87 N N 2.649 121.382 118.700 0.056 0.000 2.314 87 N HA -0.042 4.700 4.740 0.003 0.000 0.200 87 N C 0.845 176.333 175.510 -0.036 0.000 1.135 87 N CA -0.024 53.023 53.050 -0.005 0.000 0.835 87 N CB 0.378 38.872 38.487 0.011 0.000 0.989 87 N HN 0.158 nan 8.380 nan 0.000 0.478 88 V N 0.098 120.005 119.914 -0.013 0.000 2.490 88 V HA 0.068 4.190 4.120 0.003 0.000 0.238 88 V C 0.748 176.831 176.094 -0.019 0.000 1.056 88 V CA 0.532 62.821 62.300 -0.018 0.000 1.075 88 V CB -0.428 31.393 31.823 -0.003 0.000 0.746 88 V HN 0.269 nan 8.190 nan 0.000 0.479 89 N N 1.347 120.048 118.700 0.001 0.000 2.483 89 N HA 0.283 5.025 4.740 0.003 0.000 0.269 89 N C -2.482 173.018 175.510 -0.017 0.000 1.209 89 N CA -1.064 51.987 53.050 0.001 0.000 0.969 89 N CB 0.695 39.198 38.487 0.027 0.000 1.173 89 N HN 0.223 nan 8.380 nan 0.000 0.475 90 P HA 0.226 nan 4.420 nan 0.000 0.279 90 P C -0.126 177.172 177.300 -0.002 0.000 1.276 90 P CA -0.477 62.608 63.100 -0.024 0.000 0.801 90 P CB 0.852 32.538 31.700 -0.023 0.000 1.127 91 L N 1.619 122.843 121.223 0.001 0.000 2.525 91 L HA 0.035 4.377 4.340 0.003 0.000 0.278 91 L C -0.701 176.180 176.870 0.018 0.000 1.218 91 L CA -0.775 54.073 54.840 0.013 0.000 0.878 91 L CB -0.519 41.544 42.059 0.007 0.000 1.127 91 L HN 0.411 nan 8.230 nan 0.000 0.492 92 P HA 0.029 nan 4.420 nan 0.000 0.255 92 P C 0.853 178.213 177.300 0.100 0.000 1.248 92 P CA 0.257 63.391 63.100 0.057 0.000 0.807 92 P CB 0.389 32.108 31.700 0.033 0.000 1.150 93 E N 0.518 120.765 120.200 0.078 0.000 2.017 93 E HA -0.008 4.344 4.350 0.003 0.000 0.193 93 E C 1.245 177.937 176.600 0.153 0.000 0.997 93 E CA 1.346 57.806 56.400 0.101 0.000 0.804 93 E CB -0.362 29.379 29.700 0.067 0.000 0.757 93 E HN 0.292 nan 8.360 nan 0.000 0.448 94 G N -1.746 107.103 108.800 0.083 0.000 3.105 94 G HA2 0.524 4.486 3.960 0.003 0.000 0.277 94 G HA3 0.524 4.486 3.960 0.003 0.000 0.277 94 G C -1.737 173.073 174.900 -0.150 0.000 1.375 94 G CA -0.507 44.614 45.100 0.034 0.000 0.962 94 G HN 0.169 nan 8.290 nan 0.000 0.541 95 Y N -0.613 119.404 120.300 -0.473 0.000 2.558 95 Y HA 0.312 4.864 4.550 0.003 0.000 0.333 95 Y C 1.740 177.416 175.900 -0.373 0.000 1.125 95 Y CA -1.022 56.708 58.100 -0.616 0.000 1.039 95 Y CB 1.617 39.267 38.460 -1.351 0.000 1.331 95 Y HN 0.644 nan 8.280 nan 0.000 0.456 96 R N 1.051 120.971 120.500 -0.968 0.000 2.159 96 R HA -0.119 4.222 4.340 0.003 0.000 0.237 96 R C -0.684 175.250 176.300 -0.610 0.000 1.131 96 R CA 1.669 57.301 56.100 -0.781 0.000 0.982 96 R CB -0.527 29.227 30.300 -0.911 0.000 0.868 96 R HN 0.647 nan 8.270 nan 0.000 0.453 97 H N 0.366 119.073 119.070 -0.605 0.000 2.680 97 H HA 0.586 5.144 4.556 0.003 0.000 0.260 97 H C -0.472 175.022 175.328 0.277 0.000 1.328 97 H CA -0.494 55.455 56.048 -0.165 0.000 1.269 97 H CB 1.184 30.671 29.762 -0.458 0.000 1.446 97 H HN 0.376 nan 8.280 nan 0.000 0.527 98 A N 2.379 125.525 122.820 0.545 0.000 2.569 98 A HA 0.456 4.778 4.320 0.003 0.000 0.290 98 A C -0.996 176.834 177.584 0.410 0.000 1.136 98 A CA -1.001 51.362 52.037 0.543 0.000 0.710 98 A CB 1.576 20.799 19.000 0.371 0.000 1.303 98 A HN 0.608 nan 8.150 nan 0.000 0.413 99 Q N 0.732 120.711 119.800 0.298 0.000 2.466 99 Q HA 0.339 4.681 4.340 0.003 0.000 0.242 99 Q C -2.117 173.915 176.000 0.053 0.000 1.046 99 Q CA -1.716 54.149 55.803 0.104 0.000 0.841 99 Q CB 1.595 30.377 28.738 0.073 0.000 1.193 99 Q HN 0.431 nan 8.270 nan 0.000 0.508 100 P HA -0.155 nan 4.420 nan 0.000 0.223 100 P C -0.008 177.186 177.300 -0.176 0.000 1.151 100 P CA 1.121 64.154 63.100 -0.112 0.000 0.787 100 P CB 0.195 31.752 31.700 -0.238 0.000 0.788 101 Y N -1.288 118.952 120.300 -0.101 0.000 2.466 101 Y HA 0.120 4.672 4.550 0.003 0.000 0.272 101 Y C 2.042 177.850 175.900 -0.155 0.000 1.169 101 Y CA -0.306 57.712 58.100 -0.136 0.000 1.285 101 Y CB -0.348 37.995 38.460 -0.195 0.000 1.078 101 Y HN -0.193 nan 8.280 nan 0.000 0.523 102 L N 0.146 121.350 121.223 -0.032 0.000 2.010 102 L HA -0.377 3.965 4.340 0.003 0.000 0.219 102 L C 2.156 178.981 176.870 -0.075 0.000 1.077 102 L CA 1.844 56.552 54.840 -0.221 0.000 0.773 102 L CB -0.473 41.581 42.059 -0.008 0.000 0.892 102 L HN 0.233 nan 8.230 nan 0.000 0.436 103 K N -0.322 120.165 120.400 0.145 0.000 2.148 103 K HA -0.133 4.189 4.320 0.003 0.000 0.204 103 K C 1.785 178.544 176.600 0.266 0.000 1.050 103 K CA 1.569 58.002 56.287 0.243 0.000 0.942 103 K CB -0.278 32.361 32.500 0.232 0.000 0.724 103 K HN 0.379 nan 8.250 nan 0.000 0.446 104 N N 1.197 120.049 118.700 0.254 0.000 2.142 104 N HA -0.110 4.632 4.740 0.003 0.000 0.186 104 N C 1.694 177.516 175.510 0.520 0.000 1.023 104 N CA 0.965 54.265 53.050 0.415 0.000 0.852 104 N CB -0.245 38.416 38.487 0.290 0.000 0.998 104 N HN 0.064 nan 8.380 nan 0.000 0.424 105 L N -1.149 120.236 121.223 0.270 0.000 2.217 105 L HA -0.010 4.331 4.340 0.003 0.000 0.211 105 L C 0.660 177.814 176.870 0.473 0.000 1.107 105 L CA 0.536 55.516 54.840 0.233 0.000 0.783 105 L CB -0.062 42.057 42.059 0.101 0.000 0.919 105 L HN 0.327 nan 8.230 nan 0.000 0.442 106 W N 0.061 121.605 121.300 0.407 0.000 3.015 106 W HA 0.310 4.972 4.660 0.003 0.000 0.429 106 W C 0.109 176.663 176.519 0.060 0.000 0.976 106 W CA -1.655 55.819 57.345 0.215 0.000 2.086 106 W CB -0.638 28.884 29.460 0.103 0.000 1.125 106 W HN -0.081 nan 8.180 nan 0.000 0.721 107 L N 1.463 122.870 121.223 0.308 0.000 2.559 107 L HA 0.291 4.633 4.340 0.003 0.000 0.282 107 L C 1.487 178.353 176.870 -0.006 0.000 1.232 107 L CA 2.293 57.182 54.840 0.082 0.000 0.885 107 L CB 0.466 42.476 42.059 -0.081 0.000 1.131 107 L HN 0.500 nan 8.230 nan 0.000 0.498 108 G N 2.247 111.016 108.800 -0.052 0.000 2.184 108 G HA2 -0.347 3.614 3.960 0.003 0.000 0.264 108 G HA3 -0.347 3.614 3.960 0.003 0.000 0.264 108 G C -0.260 174.549 174.900 -0.151 0.000 0.975 108 G CA 0.436 45.517 45.100 -0.031 0.000 0.642 108 G HN 0.807 nan 8.290 nan 0.000 0.536 109 Y N 0.069 120.026 120.300 -0.571 0.000 2.485 109 Y HA 0.601 5.152 4.550 0.003 0.000 0.345 109 Y C -1.798 173.822 175.900 -0.467 0.000 0.998 109 Y CA -2.090 55.555 58.100 -0.760 0.000 1.059 109 Y CB 2.015 39.486 38.460 -1.649 0.000 1.234 109 Y HN -0.057 nan 8.280 nan 0.000 0.461 110 P HA -0.178 nan 4.420 nan 0.000 0.217 110 P C 1.112 178.246 177.300 -0.277 0.000 1.148 110 P CA 1.670 64.526 63.100 -0.407 0.000 0.828 110 P CB -0.002 31.459 31.700 -0.399 0.000 0.783 111 F N -0.659 118.998 119.950 -0.487 0.000 2.583 111 F HA -0.102 4.427 4.527 0.003 0.000 0.297 111 F C 2.085 177.911 175.800 0.044 0.000 1.131 111 F CA 1.029 58.868 58.000 -0.269 0.000 1.467 111 F CB -1.107 37.487 39.000 -0.677 0.000 1.097 111 F HN -0.017 nan 8.300 nan 0.000 0.586 112 M N -2.623 117.010 119.600 0.056 0.000 2.558 112 M HA -0.060 4.422 4.480 0.003 0.000 0.255 112 M C 1.147 177.440 176.300 -0.012 0.000 1.113 112 M CA 1.591 56.929 55.300 0.062 0.000 1.097 112 M CB -0.697 31.860 32.600 -0.073 0.000 1.426 112 M HN 0.126 nan 8.290 nan 0.000 0.488 113 Y N 0.586 120.938 120.300 0.087 0.000 2.301 113 Y HA 0.295 4.846 4.550 0.003 0.000 0.295 113 Y C 0.659 176.592 175.900 0.055 0.000 1.119 113 Y CA 0.202 58.328 58.100 0.043 0.000 1.162 113 Y CB 0.486 38.931 38.460 -0.024 0.000 1.046 113 Y HN 0.337 nan 8.280 nan 0.000 0.538 114 E N -1.020 119.289 120.200 0.181 0.000 2.400 114 E HA 0.211 4.562 4.350 0.003 0.000 0.285 114 E C -2.276 174.407 176.600 0.138 0.000 1.005 114 E CA -0.705 55.779 56.400 0.140 0.000 0.816 114 E CB 1.733 31.478 29.700 0.075 0.000 1.220 114 E HN -0.037 nan 8.360 nan 0.000 0.426 115 Y N 3.469 123.785 120.300 0.026 0.000 2.264 115 Y HA 0.454 5.005 4.550 0.003 0.000 0.321 115 Y C -1.866 174.054 175.900 0.033 0.000 1.199 115 Y CA -0.584 57.528 58.100 0.020 0.000 1.175 115 Y CB 0.842 39.448 38.460 0.244 0.000 1.213 115 Y HN 0.550 nan 8.280 nan 0.000 0.414 116 R N 2.577 122.942 120.500 -0.224 0.000 2.778 116 R HA 0.432 4.774 4.340 0.003 0.000 0.277 116 R C -0.814 175.183 176.300 -0.505 0.000 0.977 116 R CA -1.341 54.546 56.100 -0.355 0.000 0.950 116 R CB 1.435 31.624 30.300 -0.186 0.000 1.165 116 R HN 0.646 nan 8.270 nan 0.000 0.474 117 E N 1.625 121.430 120.200 -0.659 0.000 2.502 117 E HA 0.073 4.425 4.350 0.003 0.000 0.261 117 E C -0.794 175.641 176.600 -0.274 0.000 0.974 117 E CA 0.136 56.202 56.400 -0.556 0.000 0.936 117 E CB 0.637 29.863 29.700 -0.791 0.000 0.926 117 E HN 0.578 nan 8.360 nan 0.000 0.459 118 A N 5.218 127.950 122.820 -0.146 0.000 2.462 118 A HA 0.394 4.716 4.320 0.003 0.000 0.243 118 A C 0.261 177.836 177.584 -0.015 0.000 1.076 118 A CA 0.284 52.301 52.037 -0.032 0.000 0.773 118 A CB 0.143 19.172 19.000 0.049 0.000 1.010 118 A HN 0.790 nan 8.150 nan 0.000 0.493 119 R N 1.361 121.882 120.500 0.035 0.000 3.076 119 R HA 0.713 5.055 4.340 0.003 0.000 0.239 119 R C 0.481 176.873 176.300 0.154 0.000 1.392 119 R CA -0.319 55.829 56.100 0.079 0.000 1.044 119 R CB 0.104 30.434 30.300 0.050 0.000 1.389 119 R HN 0.853 nan 8.270 nan 0.000 0.498 120 G N -0.460 108.472 108.800 0.220 0.000 2.568 120 G HA2 -0.057 3.905 3.960 0.003 0.000 0.231 120 G HA3 -0.057 3.905 3.960 0.003 0.000 0.231 120 G C 0.042 175.060 174.900 0.197 0.000 1.261 120 G CA -0.150 45.057 45.100 0.178 0.000 0.855 120 G HN 0.760 nan 8.290 nan 0.000 0.576 121 H N -0.162 119.039 119.070 0.218 0.000 2.489 121 H HA -0.129 4.429 4.556 0.003 0.000 0.293 121 H C 2.738 178.111 175.328 0.075 0.000 1.066 121 H CA 1.479 57.622 56.048 0.158 0.000 1.305 121 H CB 0.279 30.162 29.762 0.202 0.000 1.386 121 H HN 0.611 nan 8.280 nan 0.000 0.551 122 T N -1.897 112.665 114.554 0.013 0.000 3.035 122 T HA -0.143 4.209 4.350 0.003 0.000 0.268 122 T C 1.228 175.827 174.700 -0.168 0.000 1.109 122 T CA 0.810 62.799 62.100 -0.185 0.000 1.119 122 T CB -0.217 68.350 68.868 -0.501 0.000 0.900 122 T HN 0.332 nan 8.240 nan 0.000 0.503 123 Y N 1.056 121.402 120.300 0.076 0.000 2.510 123 Y HA 0.604 5.156 4.550 0.003 0.000 0.273 123 Y C 2.688 178.649 175.900 0.101 0.000 1.119 123 Y CA -0.822 57.320 58.100 0.071 0.000 1.286 123 Y CB -0.703 37.784 38.460 0.045 0.000 1.061 123 Y HN 0.272 nan 8.280 nan 0.000 0.542 124 A N 0.840 123.811 122.820 0.251 0.000 1.896 124 A HA -0.260 4.062 4.320 0.003 0.000 0.220 124 A C 2.203 179.908 177.584 0.202 0.000 1.206 124 A CA 2.406 54.565 52.037 0.203 0.000 0.647 124 A CB -1.036 18.055 19.000 0.152 0.000 0.828 124 A HN 0.461 nan 8.150 nan 0.000 0.455 125 I N -1.091 119.598 120.570 0.198 0.000 2.252 125 I HA -0.263 3.908 4.170 0.003 0.000 0.245 125 I C 2.805 179.100 176.117 0.296 0.000 1.102 125 I CA 1.622 63.064 61.300 0.237 0.000 1.385 125 I CB -0.388 37.767 38.000 0.259 0.000 1.064 125 I HN 0.561 nan 8.210 nan 0.000 0.414 126 Q N 0.877 120.838 119.800 0.268 0.000 2.096 126 Q HA -0.269 4.073 4.340 0.003 0.000 0.204 126 Q C 1.539 177.694 176.000 0.258 0.000 0.982 126 Q CA 1.991 57.954 55.803 0.266 0.000 0.850 126 Q CB 0.079 28.957 28.738 0.233 0.000 0.901 126 Q HN 0.437 nan 8.270 nan 0.000 0.422 127 D N -0.605 119.925 120.400 0.217 0.000 2.234 127 D HA -0.089 4.553 4.640 0.003 0.000 0.205 127 D C 1.422 177.822 176.300 0.167 0.000 0.962 127 D CA 0.436 54.530 54.000 0.157 0.000 0.855 127 D CB -0.189 40.678 40.800 0.111 0.000 0.951 127 D HN 0.241 nan 8.370 nan 0.000 0.500 128 F N 1.245 121.207 119.950 0.021 0.000 2.102 128 F HA -0.090 4.439 4.527 0.003 0.000 0.298 128 F C 1.991 177.736 175.800 -0.091 0.000 1.105 128 F CA 1.114 59.065 58.000 -0.080 0.000 1.239 128 F CB -0.131 38.779 39.000 -0.149 0.000 0.991 128 F HN -0.134 nan 8.300 nan 0.000 0.474 129 L N -1.064 120.258 121.223 0.166 0.000 2.465 129 L HA -0.141 4.200 4.340 0.003 0.000 0.224 129 L C 1.530 178.370 176.870 -0.051 0.000 1.145 129 L CA 0.763 55.635 54.840 0.054 0.000 0.834 129 L CB -0.599 41.581 42.059 0.200 0.000 0.944 129 L HN 0.163 nan 8.230 nan 0.000 0.451 130 H N -1.548 117.499 119.070 -0.038 0.000 2.639 130 H HA 0.195 4.752 4.556 0.003 0.000 0.267 130 H C 0.433 175.712 175.328 -0.082 0.000 0.958 130 H CA -0.532 55.493 56.048 -0.040 0.000 1.221 130 H CB 0.585 30.345 29.762 -0.003 0.000 1.446 130 H HN 0.001 nan 8.280 nan 0.000 0.512 131 I N 1.189 121.726 120.570 -0.056 0.000 2.752 131 I HA -0.120 4.052 4.170 0.003 0.000 0.287 131 I C 1.129 177.163 176.117 -0.139 0.000 1.188 131 I CA 0.478 61.712 61.300 -0.110 0.000 1.427 131 I CB 0.718 38.601 38.000 -0.195 0.000 1.365 131 I HN 0.175 nan 8.210 nan 0.000 0.585 132 D N 4.293 124.645 120.400 -0.080 0.000 2.340 132 D HA 0.024 4.666 4.640 0.003 0.000 0.220 132 D C 1.709 177.957 176.300 -0.086 0.000 1.039 132 D CA 0.703 54.663 54.000 -0.067 0.000 0.866 132 D CB 0.278 41.079 40.800 0.001 0.000 0.913 132 D HN 0.483 nan 8.370 nan 0.000 0.523 133 R N -0.134 120.302 120.500 -0.106 0.000 2.115 133 R HA 0.029 4.370 4.340 0.003 0.000 0.230 133 R C 0.536 176.750 176.300 -0.144 0.000 1.111 133 R CA 0.559 56.598 56.100 -0.100 0.000 0.976 133 R CB -0.127 30.010 30.300 -0.272 0.000 0.870 133 R HN 0.272 nan 8.270 nan 0.000 0.445 134 I N 2.554 122.984 120.570 -0.233 0.000 2.441 134 I HA -0.025 4.147 4.170 0.003 0.000 0.287 134 I C 0.358 176.372 176.117 -0.172 0.000 1.049 134 I CA -0.526 60.629 61.300 -0.242 0.000 1.381 134 I CB 0.462 38.225 38.000 -0.394 0.000 1.409 134 I HN -0.033 nan 8.210 nan 0.000 0.523 135 N N 5.716 124.347 118.700 -0.114 0.000 2.440 135 N HA 0.027 4.768 4.740 0.003 0.000 0.265 135 N C 0.479 175.965 175.510 -0.041 0.000 1.239 135 N CA 0.595 53.615 53.050 -0.051 0.000 0.909 135 N CB 0.477 38.958 38.487 -0.008 0.000 1.066 135 N HN 0.434 nan 8.380 nan 0.000 0.474 136 R N 2.638 123.104 120.500 -0.056 0.000 2.437 136 R HA 0.121 4.463 4.340 0.003 0.000 0.257 136 R C 0.003 176.146 176.300 -0.261 0.000 0.927 136 R CA 0.137 56.161 56.100 -0.127 0.000 1.078 136 R CB 0.407 30.537 30.300 -0.283 0.000 1.161 136 R HN 0.583 nan 8.270 nan 0.000 0.529 137 Y N -0.263 120.034 120.300 -0.006 0.000 2.658 137 Y HA 0.475 5.027 4.550 0.003 0.000 0.276 137 Y C 0.475 176.368 175.900 -0.012 0.000 1.167 137 Y CA -0.470 57.615 58.100 -0.026 0.000 1.230 137 Y CB 0.905 39.326 38.460 -0.066 0.000 1.144 137 Y HN -0.012 nan 8.280 nan 0.000 0.529 138 A N -0.902 121.987 122.820 0.116 0.000 2.588 138 A HA 0.529 4.851 4.320 0.003 0.000 0.290 138 A C 0.553 178.210 177.584 0.122 0.000 1.136 138 A CA -0.616 51.474 52.037 0.087 0.000 0.681 138 A CB 1.053 20.097 19.000 0.073 0.000 1.282 138 A HN -0.018 nan 8.150 nan 0.000 0.421 139 E N 0.522 120.780 120.200 0.097 0.000 2.028 139 E HA -0.068 4.284 4.350 0.003 0.000 0.191 139 E C -0.023 176.689 176.600 0.186 0.000 0.988 139 E CA 1.176 57.671 56.400 0.159 0.000 0.799 139 E CB -0.135 29.614 29.700 0.081 0.000 0.755 139 E HN 0.508 nan 8.360 nan 0.000 0.447 140 K N 0.298 120.753 120.400 0.092 0.000 2.258 140 K HA 0.218 4.539 4.320 0.003 0.000 0.284 140 K C 1.113 177.731 176.600 0.029 0.000 1.051 140 K CA 0.066 56.381 56.287 0.048 0.000 0.923 140 K CB 1.329 33.844 32.500 0.024 0.000 1.046 140 K HN 0.062 nan 8.250 nan 0.000 0.474 141 G N 1.787 110.579 108.800 -0.012 0.000 2.498 141 G HA2 -0.136 3.826 3.960 0.003 0.000 0.219 141 G HA3 -0.136 3.826 3.960 0.003 0.000 0.219 141 G C 1.034 175.913 174.900 -0.036 0.000 1.119 141 G CA 0.634 45.702 45.100 -0.054 0.000 0.766 141 G HN 0.944 nan 8.290 nan 0.000 0.552 142 G N -1.333 107.460 108.800 -0.010 0.000 2.168 142 G HA2 -0.262 3.700 3.960 0.003 0.000 0.263 142 G HA3 -0.262 3.700 3.960 0.003 0.000 0.263 142 G C 0.174 175.081 174.900 0.012 0.000 0.977 142 G CA 0.687 45.791 45.100 0.007 0.000 0.659 142 G HN 0.599 nan 8.290 nan 0.000 0.533 143 L N 0.078 121.297 121.223 -0.006 0.000 2.371 143 L HA 0.587 4.928 4.340 0.003 0.000 0.262 143 L C -2.333 174.522 176.870 -0.026 0.000 1.006 143 L CA -2.659 52.187 54.840 0.010 0.000 0.818 143 L CB 2.633 44.702 42.059 0.016 0.000 1.354 143 L HN -0.163 nan 8.230 nan 0.000 0.415 144 P HA 0.143 nan 4.420 nan 0.000 0.277 144 P C -0.049 177.208 177.300 -0.072 0.000 1.240 144 P CA -0.416 62.590 63.100 -0.157 0.000 0.798 144 P CB 0.973 32.424 31.700 -0.416 0.000 0.979 145 A N 1.807 124.589 122.820 -0.064 0.000 2.186 145 A HA -0.138 4.184 4.320 0.003 0.000 0.219 145 A C 1.769 179.492 177.584 0.232 0.000 1.159 145 A CA 1.783 53.831 52.037 0.017 0.000 0.680 145 A CB -1.731 16.921 19.000 -0.581 0.000 0.787 145 A HN 0.562 nan 8.150 nan 0.000 0.467 146 T N -0.916 113.756 114.554 0.197 0.000 2.946 146 T HA -0.184 4.168 4.350 0.003 0.000 0.271 146 T C 1.652 176.573 174.700 0.369 0.000 1.104 146 T CA 1.376 63.730 62.100 0.423 0.000 1.114 146 T CB -0.767 68.160 68.868 0.097 0.000 0.867 146 T HN 0.637 nan 8.240 nan 0.000 0.513 147 C N 0.032 119.497 119.300 0.274 0.000 2.419 147 C HA -0.051 4.410 4.460 0.003 0.000 0.283 147 C C 2.167 177.240 174.990 0.139 0.000 1.373 147 C CA -0.324 58.867 59.018 0.288 0.000 1.781 147 C CB -1.558 26.364 27.740 0.304 0.000 1.886 147 C HN 0.743 nan 8.230 nan 0.000 0.520 148 W N 0.996 122.396 121.300 0.167 0.000 2.678 148 W HA -0.001 4.660 4.660 0.003 0.000 0.256 148 W C 2.223 178.765 176.519 0.038 0.000 1.280 148 W CA 0.797 58.136 57.345 -0.009 0.000 1.345 148 W CB -0.768 28.812 29.460 0.200 0.000 1.118 148 W HN 0.372 nan 8.180 nan 0.000 0.629 149 N N -0.074 118.843 118.700 0.362 0.000 2.133 149 N HA -0.206 4.535 4.740 0.003 0.000 0.193 149 N C 0.603 176.169 175.510 0.095 0.000 1.012 149 N CA 1.793 55.008 53.050 0.276 0.000 0.871 149 N CB -0.317 38.364 38.487 0.325 0.000 1.011 149 N HN -0.013 nan 8.380 nan 0.000 0.435 150 C N -0.271 119.045 119.300 0.026 0.000 2.638 150 C HA 0.420 4.882 4.460 0.003 0.000 0.282 150 C C 0.957 175.906 174.990 -0.068 0.000 1.473 150 C CA -0.774 58.216 59.018 -0.048 0.000 1.781 150 C CB -0.347 27.342 27.740 -0.086 0.000 2.780 150 C HN 0.289 nan 8.230 nan 0.000 0.531 151 K N 0.310 120.677 120.400 -0.055 0.000 2.425 151 K HA 0.200 4.521 4.320 0.003 0.000 0.201 151 K C 0.480 177.068 176.600 -0.020 0.000 1.128 151 K CA 0.559 56.797 56.287 -0.081 0.000 1.000 151 K CB 0.928 33.252 32.500 -0.292 0.000 0.961 151 K HN 0.380 nan 8.250 nan 0.000 0.555 152 T N 1.426 115.963 114.554 -0.029 0.000 3.012 152 T HA 0.241 4.593 4.350 0.003 0.000 0.330 152 T C -2.781 171.800 174.700 -0.197 0.000 1.321 152 T CA -1.329 60.721 62.100 -0.083 0.000 1.067 152 T CB 1.918 70.739 68.868 -0.079 0.000 1.235 152 T HN -0.213 nan 8.240 nan 0.000 0.479 153 P HA 0.152 nan 4.420 nan 0.000 0.252 153 P C 0.671 177.713 177.300 -0.429 0.000 1.265 153 P CA 0.183 63.137 63.100 -0.243 0.000 0.775 153 P CB 0.191 31.810 31.700 -0.135 0.000 1.128 154 K N -0.526 119.465 120.400 -0.681 0.000 2.305 154 K HA 0.102 4.423 4.320 0.003 0.000 0.199 154 K C 2.057 177.862 176.600 -1.325 0.000 1.047 154 K CA 0.490 56.043 56.287 -1.223 0.000 0.976 154 K CB -0.512 30.895 32.500 -1.821 0.000 0.765 154 K HN -0.158 nan 8.250 nan 0.000 0.474 155 M N 0.037 119.141 119.600 -0.826 0.000 2.116 155 M HA -0.255 4.226 4.480 0.003 0.000 0.255 155 M C 1.900 177.881 176.300 -0.533 0.000 1.075 155 M CA 1.852 56.812 55.300 -0.567 0.000 1.087 155 M CB -0.714 31.702 32.600 -0.307 0.000 1.340 155 M HN 0.248 nan 8.290 nan 0.000 0.402 156 M N -0.507 118.832 119.600 -0.434 0.000 2.086 156 M HA -0.209 4.273 4.480 0.003 0.000 0.261 156 M C 1.970 178.081 176.300 -0.316 0.000 1.067 156 M CA 1.670 56.779 55.300 -0.318 0.000 1.116 156 M CB -0.437 32.023 32.600 -0.232 0.000 1.348 156 M HN 0.270 nan 8.290 nan 0.000 0.407 157 E N -0.529 119.443 120.200 -0.380 0.000 2.051 157 E HA -0.214 4.138 4.350 0.003 0.000 0.192 157 E C 1.931 178.428 176.600 -0.172 0.000 0.991 157 E CA 1.327 57.561 56.400 -0.277 0.000 0.799 157 E CB -0.330 29.170 29.700 -0.334 0.000 0.748 157 E HN 0.551 nan 8.360 nan 0.000 0.449 158 W N 0.888 121.934 121.300 -0.422 0.000 2.338 158 W HA -0.118 4.544 4.660 0.003 0.000 0.304 158 W C 2.292 178.442 176.519 -0.615 0.000 1.212 158 W CA 0.389 57.417 57.345 -0.528 0.000 1.264 158 W CB -1.129 27.796 29.460 -0.891 0.000 1.142 158 W HN -0.054 nan 8.180 nan 0.000 0.512 159 V N 0.461 120.061 119.914 -0.522 0.000 2.427 159 V HA -0.254 3.868 4.120 0.003 0.000 0.248 159 V C 2.388 178.349 176.094 -0.221 0.000 1.051 159 V CA 2.085 64.096 62.300 -0.481 0.000 1.048 159 V CB -0.752 30.781 31.823 -0.484 0.000 0.666 159 V HN 0.096 nan 8.190 nan 0.000 0.456 160 K N -0.014 120.283 120.400 -0.171 0.000 2.147 160 K HA -0.232 4.090 4.320 0.003 0.000 0.205 160 K C 2.175 178.741 176.600 -0.057 0.000 1.049 160 K CA 1.808 58.037 56.287 -0.097 0.000 0.936 160 K CB -0.049 32.396 32.500 -0.092 0.000 0.722 160 K HN 0.561 nan 8.250 nan 0.000 0.446 161 E N -0.629 119.547 120.200 -0.039 0.000 2.112 161 E HA -0.045 4.307 4.350 0.003 0.000 0.190 161 E C 0.620 177.232 176.600 0.020 0.000 0.979 161 E CA 1.031 57.438 56.400 0.011 0.000 0.814 161 E CB 0.325 30.066 29.700 0.068 0.000 0.762 161 E HN 0.203 nan 8.360 nan 0.000 0.460 162 S N -0.601 115.108 115.700 0.015 0.000 2.666 162 S HA 0.297 4.768 4.470 0.003 0.000 0.239 162 S C 0.645 175.252 174.600 0.012 0.000 1.031 162 S CA 0.047 58.270 58.200 0.038 0.000 1.015 162 S CB 1.250 64.516 63.200 0.111 0.000 0.981 162 S HN 0.537 nan 8.310 nan 0.000 0.547 163 G N 3.183 111.965 108.800 -0.029 0.000 2.627 163 G HA2 -0.383 3.578 3.960 0.003 0.000 0.312 163 G HA3 -0.383 3.578 3.960 0.003 0.000 0.312 163 G C 0.254 175.157 174.900 0.006 0.000 1.299 163 G CA 0.752 45.844 45.100 -0.014 0.000 0.989 163 G HN 0.335 nan 8.290 nan 0.000 0.547 164 D N 0.792 121.249 120.400 0.095 0.000 2.228 164 D HA -0.040 4.602 4.640 0.003 0.000 0.203 164 D C 2.459 178.871 176.300 0.185 0.000 0.988 164 D CA 1.884 56.008 54.000 0.206 0.000 0.864 164 D CB -0.880 40.024 40.800 0.173 0.000 0.928 164 D HN 0.697 nan 8.370 nan 0.000 0.469 165 G N -0.583 108.271 108.800 0.090 0.000 2.650 165 G HA2 -0.185 3.777 3.960 0.003 0.000 0.214 165 G HA3 -0.185 3.777 3.960 0.003 0.000 0.214 165 G C 1.315 176.230 174.900 0.025 0.000 1.136 165 G CA -0.139 45.002 45.100 0.068 0.000 0.789 165 G HN 0.247 nan 8.290 nan 0.000 0.536 166 F N 0.804 120.618 119.950 -0.228 0.000 2.075 166 F HA -0.089 4.440 4.527 0.003 0.000 0.297 166 F C 2.282 177.948 175.800 -0.222 0.000 1.113 166 F CA 1.584 59.382 58.000 -0.336 0.000 1.218 166 F CB -0.280 38.322 39.000 -0.662 0.000 0.984 166 F HN 0.242 nan 8.300 nan 0.000 0.472 167 W N 0.369 121.697 121.300 0.047 0.000 2.342 167 W HA -0.099 4.562 4.660 0.003 0.000 0.297 167 W C 2.376 178.771 176.519 -0.207 0.000 1.213 167 W CA 1.114 58.415 57.345 -0.073 0.000 1.251 167 W CB -0.976 28.523 29.460 0.065 0.000 1.136 167 W HN 0.120 nan 8.180 nan 0.000 0.526 168 A N -0.076 122.783 122.820 0.065 0.000 2.275 168 A HA 0.122 4.444 4.320 0.003 0.000 0.212 168 A C 0.826 178.379 177.584 -0.052 0.000 1.201 168 A CA -0.116 51.933 52.037 0.020 0.000 0.843 168 A CB -0.437 18.604 19.000 0.069 0.000 0.873 168 A HN 0.106 nan 8.150 nan 0.000 0.492 169 K N 0.679 121.000 120.400 -0.132 0.000 2.219 169 K HA 0.196 4.518 4.320 0.003 0.000 0.258 169 K C -0.381 176.156 176.600 -0.105 0.000 1.008 169 K CA -0.323 55.884 56.287 -0.135 0.000 0.928 169 K CB 0.401 32.790 32.500 -0.185 0.000 0.983 169 K HN 0.315 nan 8.250 nan 0.000 0.484 170 D N 0.230 120.578 120.400 -0.086 0.000 2.382 170 D HA -0.073 4.569 4.640 0.003 0.000 0.240 170 D C 0.781 177.080 176.300 -0.001 0.000 1.146 170 D CA 0.043 54.013 54.000 -0.050 0.000 0.897 170 D CB 1.165 41.935 40.800 -0.048 0.000 1.197 170 D HN 0.170 nan 8.370 nan 0.000 0.432 171 V N 3.241 123.183 119.914 0.048 0.000 2.548 171 V HA -0.149 3.973 4.120 0.003 0.000 0.249 171 V C 1.442 177.690 176.094 0.258 0.000 1.055 171 V CA 1.507 63.938 62.300 0.218 0.000 1.065 171 V CB -0.630 31.235 31.823 0.070 0.000 0.681 171 V HN 0.541 nan 8.190 nan 0.000 0.462 172 N N 0.418 119.112 118.700 -0.009 0.000 2.453 172 N HA -0.127 4.614 4.740 0.003 0.000 0.183 172 N C 1.655 177.050 175.510 -0.191 0.000 1.041 172 N CA 1.138 54.075 53.050 -0.189 0.000 0.900 172 N CB -0.212 38.115 38.487 -0.267 0.000 0.961 172 N HN 0.647 nan 8.380 nan 0.000 0.443 173 E N -0.950 119.120 120.200 -0.217 0.000 2.204 173 E HA -0.111 4.241 4.350 0.003 0.000 0.195 173 E C 0.497 176.661 176.600 -0.726 0.000 0.990 173 E CA 0.843 56.930 56.400 -0.522 0.000 0.821 173 E CB -0.046 29.166 29.700 -0.813 0.000 0.750 173 E HN 0.435 nan 8.360 nan 0.000 0.477 174 F N -0.724 119.060 119.950 -0.278 0.000 2.704 174 F HA 0.244 4.772 4.527 0.003 0.000 0.304 174 F C 2.020 177.679 175.800 -0.236 0.000 1.094 174 F CA -0.418 57.256 58.000 -0.544 0.000 1.275 174 F CB 0.196 38.316 39.000 -1.466 0.000 1.073 174 F HN -0.189 nan 8.300 nan 0.000 0.586 175 R N 1.445 122.045 120.500 0.166 0.000 2.140 175 R HA -0.233 4.109 4.340 0.003 0.000 0.250 175 R C 1.202 177.583 176.300 0.134 0.000 1.150 175 R CA 2.447 58.656 56.100 0.181 0.000 0.966 175 R CB -0.356 29.662 30.300 -0.470 0.000 0.869 175 R HN 0.328 nan 8.270 nan 0.000 0.445 176 D N -1.327 119.123 120.400 0.082 0.000 2.369 176 D HA -0.006 4.636 4.640 0.003 0.000 0.211 176 D C 0.165 176.561 176.300 0.159 0.000 1.077 176 D CA 0.186 54.291 54.000 0.175 0.000 0.842 176 D CB 0.255 41.209 40.800 0.257 0.000 0.947 176 D HN 0.166 nan 8.370 nan 0.000 0.509 177 K N 0.476 120.960 120.400 0.139 0.000 2.814 177 K HA 0.411 4.733 4.320 0.003 0.000 0.213 177 K C -0.457 176.299 176.600 0.260 0.000 1.113 177 K CA -0.154 56.238 56.287 0.175 0.000 1.145 177 K CB 0.817 33.400 32.500 0.139 0.000 0.948 177 K HN 0.164 nan 8.250 nan 0.000 0.464 178 I N -0.489 120.229 120.570 0.246 0.000 2.841 178 I HA 0.168 4.339 4.170 0.003 0.000 0.298 178 I C -1.816 174.490 176.117 0.314 0.000 1.304 178 I CA -0.769 60.705 61.300 0.290 0.000 1.019 178 I CB 2.128 40.276 38.000 0.246 0.000 1.282 178 I HN -0.022 nan 8.210 nan 0.000 0.432 179 D N 7.050 127.693 120.400 0.405 0.000 2.317 179 D HA 0.193 4.835 4.640 0.003 0.000 0.234 179 D C 0.713 177.099 176.300 0.143 0.000 1.112 179 D CA -0.305 53.790 54.000 0.159 0.000 0.840 179 D CB 1.694 42.440 40.800 -0.090 0.000 1.078 179 D HN 0.668 nan 8.370 nan 0.000 0.486 180 M N 3.731 123.429 119.600 0.164 0.000 2.149 180 M HA -0.187 4.295 4.480 0.003 0.000 0.261 180 M C 1.779 178.160 176.300 0.136 0.000 1.064 180 M CA 1.604 57.014 55.300 0.183 0.000 1.102 180 M CB 0.263 32.975 32.600 0.186 0.000 1.369 180 M HN 0.304 nan 8.290 nan 0.000 0.408 181 K N -0.982 119.470 120.400 0.086 0.000 2.168 181 K HA -0.092 4.229 4.320 0.003 0.000 0.201 181 K C 1.304 177.942 176.600 0.062 0.000 1.049 181 K CA 1.015 57.345 56.287 0.071 0.000 0.974 181 K CB 0.178 32.713 32.500 0.058 0.000 0.792 181 K HN 0.096 nan 8.250 nan 0.000 0.463 182 D N -0.124 120.256 120.400 -0.033 0.000 2.323 182 D HA -0.029 4.613 4.640 0.003 0.000 0.209 182 D C 0.310 176.519 176.300 -0.153 0.000 0.973 182 D CA 0.928 54.858 54.000 -0.116 0.000 0.874 182 D CB 0.255 40.901 40.800 -0.257 0.000 0.930 182 D HN 0.353 nan 8.370 nan 0.000 0.521 183 H N -1.320 117.792 119.070 0.070 0.000 2.486 183 H HA 0.219 4.776 4.556 0.003 0.000 0.284 183 H C 0.156 175.501 175.328 0.027 0.000 1.103 183 H CA -0.286 55.772 56.048 0.016 0.000 1.089 183 H CB 0.539 30.277 29.762 -0.040 0.000 1.603 183 H HN -0.090 nan 8.280 nan 0.000 0.557 184 T N -0.374 114.278 114.554 0.162 0.000 2.788 184 T HA 0.137 4.489 4.350 0.003 0.000 0.287 184 T C 1.065 175.826 174.700 0.101 0.000 1.007 184 T CA -0.767 61.416 62.100 0.138 0.000 1.005 184 T CB 1.231 70.195 68.868 0.160 0.000 1.012 184 T HN 0.180 nan 8.240 nan 0.000 0.530 185 I N 2.170 122.771 120.570 0.050 0.000 3.889 185 I HA -0.039 4.132 4.170 0.003 0.000 0.348 185 I C 1.371 177.482 176.117 -0.011 0.000 1.001 185 I CA 0.087 61.355 61.300 -0.055 0.000 3.095 185 I CB -1.602 36.284 38.000 -0.191 0.000 1.957 185 I HN 0.789 nan 8.210 nan 0.000 1.457 186 G N 0.920 109.701 108.800 -0.030 0.000 2.702 186 G HA2 0.211 4.172 3.960 0.003 0.000 0.254 186 G HA3 0.211 4.172 3.960 0.003 0.000 0.254 186 G C 1.045 175.785 174.900 -0.266 0.000 1.380 186 G CA -0.216 44.788 45.100 -0.158 0.000 1.042 186 G HN 0.480 nan 8.290 nan 0.000 0.557 187 C N 0.062 119.048 119.300 -0.524 0.000 2.385 187 C HA -0.092 4.369 4.460 0.003 0.000 0.275 187 C C 3.369 178.133 174.990 -0.377 0.000 1.199 187 C CA 1.227 59.877 59.018 -0.613 0.000 1.782 187 C CB -1.528 25.259 27.740 -1.587 0.000 2.068 187 C HN 0.719 nan 8.230 nan 0.000 0.471 188 A N 0.763 123.386 122.820 -0.328 0.000 2.070 188 A HA -0.110 4.212 4.320 0.003 0.000 0.220 188 A C 2.111 179.658 177.584 -0.063 0.000 1.159 188 A CA 2.091 54.103 52.037 -0.041 0.000 0.656 188 A CB -0.877 18.179 19.000 0.093 0.000 0.800 188 A HN 0.656 nan 8.150 nan 0.000 0.453 189 T N -1.896 112.590 114.554 -0.115 0.000 2.962 189 T HA -0.093 4.258 4.350 0.003 0.000 0.270 189 T C 1.452 176.073 174.700 -0.132 0.000 1.088 189 T CA 1.465 63.488 62.100 -0.129 0.000 1.127 189 T CB -0.340 68.427 68.868 -0.168 0.000 0.883 189 T HN 0.582 nan 8.240 nan 0.000 0.493 190 C N -0.530 118.690 119.300 -0.133 0.000 3.637 190 C HA 0.283 4.745 4.460 0.003 0.000 0.439 190 C C 0.560 175.361 174.990 -0.314 0.000 1.443 190 C CA -0.626 58.258 59.018 -0.223 0.000 2.037 190 C CB -0.037 27.538 27.740 -0.274 0.000 2.957 190 C HN 0.513 nan 8.230 nan 0.000 0.669 191 H N 1.393 120.423 119.070 -0.066 0.000 2.495 191 H HA 0.272 4.830 4.556 0.003 0.000 0.348 191 H C -1.207 174.142 175.328 0.036 0.000 1.113 191 H CA -0.174 55.860 56.048 -0.024 0.000 1.195 191 H CB 1.371 31.090 29.762 -0.071 0.000 1.521 191 H HN 0.284 nan 8.280 nan 0.000 0.509 192 D N 3.847 124.344 120.400 0.161 0.000 2.450 192 D HA 0.006 4.647 4.640 0.003 0.000 0.247 192 D C -1.542 174.878 176.300 0.201 0.000 1.162 192 D CA -1.097 52.987 54.000 0.141 0.000 0.879 192 D CB 1.194 42.059 40.800 0.108 0.000 1.163 192 D HN 0.188 nan 8.370 nan 0.000 0.472 193 P HA -0.133 nan 4.420 nan 0.000 0.222 193 P C 0.588 177.958 177.300 0.116 0.000 1.147 193 P CA 1.173 64.396 63.100 0.205 0.000 0.790 193 P CB 0.187 31.942 31.700 0.092 0.000 0.780 194 Q N -1.446 118.417 119.800 0.105 0.000 2.200 194 Q HA 0.001 4.343 4.340 0.003 0.000 0.197 194 Q C 1.968 178.053 176.000 0.141 0.000 0.953 194 Q CA 1.827 57.683 55.803 0.089 0.000 0.851 194 Q CB -0.585 28.189 28.738 0.060 0.000 0.938 194 Q HN 0.301 nan 8.270 nan 0.000 0.488 195 T N -2.349 112.298 114.554 0.155 0.000 3.037 195 T HA 0.115 4.466 4.350 0.003 0.000 0.252 195 T C 1.141 176.000 174.700 0.264 0.000 1.073 195 T CA 0.045 62.260 62.100 0.192 0.000 1.091 195 T CB 0.358 69.312 68.868 0.142 0.000 0.935 195 T HN 0.072 nan 8.240 nan 0.000 0.488 196 M N -0.372 119.359 119.600 0.218 0.000 2.939 196 M HA -0.118 4.364 4.480 0.003 0.000 0.194 196 M C -0.394 176.091 176.300 0.308 0.000 0.617 196 M CA 0.488 55.901 55.300 0.188 0.000 0.734 196 M CB -2.259 30.272 32.600 -0.115 0.000 2.637 196 M HN 0.393 nan 8.290 nan 0.000 0.316 197 E N 1.256 121.594 120.200 0.231 0.000 2.481 197 E HA 0.150 4.502 4.350 0.003 0.000 0.263 197 E C 0.414 177.071 176.600 0.095 0.000 0.992 197 E CA -0.018 56.482 56.400 0.166 0.000 0.938 197 E CB 0.510 30.278 29.700 0.113 0.000 0.933 197 E HN 0.486 nan 8.360 nan 0.000 0.453 198 L N 3.079 124.315 121.223 0.023 0.000 2.485 198 L HA 0.061 4.403 4.340 0.003 0.000 0.275 198 L C 1.078 177.910 176.870 -0.063 0.000 1.207 198 L CA 0.776 55.551 54.840 -0.108 0.000 0.855 198 L CB 0.278 42.289 42.059 -0.080 0.000 1.114 198 L HN 0.238 nan 8.230 nan 0.000 0.485 199 R N 3.081 123.519 120.500 -0.104 0.000 2.698 199 R HA 0.574 4.915 4.340 0.003 0.000 0.275 199 R C -1.401 174.859 176.300 -0.068 0.000 1.001 199 R CA -0.845 55.221 56.100 -0.058 0.000 0.896 199 R CB 2.093 32.368 30.300 -0.041 0.000 1.218 199 R HN 0.489 nan 8.270 nan 0.000 0.462 200 I N 2.289 122.833 120.570 -0.043 0.000 2.359 200 I HA 0.149 4.321 4.170 0.003 0.000 0.284 200 I C 1.273 177.361 176.117 -0.047 0.000 1.018 200 I CA -0.118 61.155 61.300 -0.045 0.000 1.173 200 I CB 2.032 40.018 38.000 -0.023 0.000 1.326 200 I HN 0.740 nan 8.210 nan 0.000 0.462 201 T N -0.110 114.407 114.554 -0.062 0.000 3.044 201 T HA 0.047 4.399 4.350 0.003 0.000 0.250 201 T C 0.963 175.625 174.700 -0.064 0.000 1.081 201 T CA -0.197 61.863 62.100 -0.066 0.000 1.040 201 T CB 0.154 68.973 68.868 -0.082 0.000 0.962 201 T HN 0.445 nan 8.240 nan 0.000 0.506 202 S N 1.001 116.665 115.700 -0.060 0.000 2.533 202 S HA 0.212 4.684 4.470 0.003 0.000 0.282 202 S C 1.349 175.902 174.600 -0.079 0.000 1.304 202 S CA -0.639 57.528 58.200 -0.056 0.000 1.063 202 S CB 0.659 63.834 63.200 -0.042 0.000 0.881 202 S HN 0.199 nan 8.310 nan 0.000 0.493 203 V N 7.147 127.023 119.914 -0.063 0.000 2.346 203 V HA 0.014 4.136 4.120 0.003 0.000 0.244 203 V C -0.534 175.413 176.094 -0.245 0.000 1.037 203 V CA 1.203 63.456 62.300 -0.078 0.000 1.029 203 V CB -1.548 30.319 31.823 0.074 0.000 0.663 203 V HN 0.755 nan 8.190 nan 0.000 0.454 204 P HA -0.156 nan 4.420 nan 0.000 0.217 204 P C 1.991 178.719 177.300 -0.954 0.000 1.150 204 P CA 1.333 63.937 63.100 -0.827 0.000 0.832 204 P CB 0.076 31.080 31.700 -1.159 0.000 0.787 205 L N -0.113 120.728 121.223 -0.638 0.000 2.056 205 L HA -0.064 4.277 4.340 0.003 0.000 0.207 205 L C 2.344 179.146 176.870 -0.113 0.000 1.078 205 L CA 2.091 56.769 54.840 -0.271 0.000 0.749 205 L CB -1.570 40.487 42.059 -0.004 0.000 0.901 205 L HN -0.085 nan 8.230 nan 0.000 0.433 206 T N -0.500 113.980 114.554 -0.124 0.000 2.720 206 T HA -0.189 4.163 4.350 0.003 0.000 0.268 206 T C 1.450 176.098 174.700 -0.087 0.000 1.037 206 T CA 1.576 63.632 62.100 -0.073 0.000 1.144 206 T CB -0.392 68.436 68.868 -0.067 0.000 0.864 206 T HN 0.381 nan 8.240 nan 0.000 0.444 207 D N 0.067 120.374 120.400 -0.154 0.000 2.116 207 D HA -0.108 4.533 4.640 0.003 0.000 0.193 207 D C 1.681 177.921 176.300 -0.100 0.000 0.998 207 D CA 1.165 55.075 54.000 -0.149 0.000 0.836 207 D CB -0.518 40.144 40.800 -0.231 0.000 0.951 207 D HN 0.524 nan 8.370 nan 0.000 0.449 208 Y N 1.178 121.340 120.300 -0.230 0.000 2.145 208 Y HA -0.159 4.393 4.550 0.003 0.000 0.286 208 Y C 2.272 178.173 175.900 0.003 0.000 1.145 208 Y CA 1.305 59.337 58.100 -0.113 0.000 1.148 208 Y CB -0.373 38.014 38.460 -0.122 0.000 0.981 208 Y HN -0.093 nan 8.280 nan 0.000 0.507 209 L N -0.796 120.419 121.223 -0.013 0.000 2.013 209 L HA -0.279 4.063 4.340 0.003 0.000 0.212 209 L C 2.381 179.174 176.870 -0.128 0.000 1.073 209 L CA 1.443 56.243 54.840 -0.066 0.000 0.753 209 L CB -0.829 41.265 42.059 0.058 0.000 0.890 209 L HN 0.167 nan 8.230 nan 0.000 0.432 210 V N -0.181 119.677 119.914 -0.093 0.000 2.407 210 V HA -0.279 3.843 4.120 0.003 0.000 0.248 210 V C 2.646 178.678 176.094 -0.105 0.000 1.055 210 V CA 2.016 64.269 62.300 -0.079 0.000 1.049 210 V CB -0.621 31.169 31.823 -0.056 0.000 0.662 210 V HN 0.666 nan 8.190 nan 0.000 0.455 211 S N -0.655 114.956 115.700 -0.148 0.000 2.447 211 S HA -0.182 4.290 4.470 0.003 0.000 0.233 211 S C 1.738 176.236 174.600 -0.170 0.000 1.006 211 S CA 0.817 58.935 58.200 -0.137 0.000 0.957 211 S CB -0.266 62.866 63.200 -0.113 0.000 0.773 211 S HN 0.594 nan 8.310 nan 0.000 0.507 212 Q N 0.610 120.251 119.800 -0.265 0.000 2.425 212 Q HA 0.243 4.585 4.340 0.003 0.000 0.204 212 Q C 1.485 177.427 176.000 -0.096 0.000 0.933 212 Q CA 0.736 56.415 55.803 -0.206 0.000 0.939 212 Q CB 0.061 28.620 28.738 -0.299 0.000 1.044 212 Q HN 0.823 nan 8.270 nan 0.000 0.513 213 G N 1.344 110.096 108.800 -0.080 0.000 2.141 213 G HA2 -0.247 3.714 3.960 0.003 0.000 0.242 213 G HA3 -0.247 3.714 3.960 0.003 0.000 0.242 213 G C -0.040 174.846 174.900 -0.023 0.000 0.982 213 G CA 0.023 45.100 45.100 -0.040 0.000 0.662 213 G HN 0.231 nan 8.290 nan 0.000 0.527 214 K N 0.261 120.643 120.400 -0.029 0.000 2.098 214 K HA 0.440 4.762 4.320 0.003 0.000 0.261 214 K C -0.943 175.659 176.600 0.003 0.000 0.987 214 K CA -0.737 55.551 56.287 0.001 0.000 0.916 214 K CB 1.081 33.595 32.500 0.024 0.000 1.039 214 K HN 0.076 nan 8.250 nan 0.000 0.455 215 D N 3.139 123.549 120.400 0.016 0.000 2.412 215 D HA 0.134 4.776 4.640 0.003 0.000 0.224 215 D C -1.597 174.717 176.300 0.023 0.000 1.093 215 D CA -2.452 51.557 54.000 0.014 0.000 0.850 215 D CB 1.322 42.131 40.800 0.015 0.000 1.046 215 D HN 0.171 nan 8.370 nan 0.000 0.507 216 P HA -0.153 nan 4.420 nan 0.000 0.218 216 P C 0.715 178.027 177.300 0.021 0.000 1.148 216 P CA 1.016 64.130 63.100 0.024 0.000 0.822 216 P CB 0.498 32.204 31.700 0.011 0.000 0.784 217 K N -0.482 119.928 120.400 0.017 0.000 2.288 217 K HA -0.004 4.318 4.320 0.003 0.000 0.201 217 K C 1.377 177.992 176.600 0.026 0.000 1.048 217 K CA 0.811 57.109 56.287 0.019 0.000 0.956 217 K CB 0.032 32.541 32.500 0.015 0.000 0.746 217 K HN -0.022 nan 8.250 nan 0.000 0.461 218 K N 1.026 121.443 120.400 0.028 0.000 2.861 218 K HA 0.248 4.570 4.320 0.003 0.000 0.210 218 K C -0.626 175.998 176.600 0.040 0.000 1.112 218 K CA -0.034 56.272 56.287 0.032 0.000 1.076 218 K CB 0.414 32.930 32.500 0.027 0.000 0.853 218 K HN 0.086 nan 8.250 nan 0.000 0.463 219 L N 1.858 123.109 121.223 0.046 0.000 2.357 219 L HA 0.359 4.701 4.340 0.003 0.000 0.273 219 L C -1.960 174.947 176.870 0.061 0.000 1.080 219 L CA -1.992 52.883 54.840 0.059 0.000 0.803 219 L CB 0.564 42.665 42.059 0.071 0.000 1.174 219 L HN -0.058 nan 8.230 nan 0.000 0.443 220 P HA 0.116 nan 4.420 nan 0.000 0.271 220 P C 0.284 177.627 177.300 0.072 0.000 1.218 220 P CA -0.443 62.697 63.100 0.066 0.000 0.780 220 P CB 0.656 32.398 31.700 0.069 0.000 0.901 221 R N 2.379 122.921 120.500 0.069 0.000 2.112 221 R HA -0.304 4.038 4.340 0.003 0.000 0.242 221 R C 1.739 178.087 176.300 0.079 0.000 1.137 221 R CA 2.441 58.585 56.100 0.073 0.000 0.944 221 R CB -0.591 29.756 30.300 0.079 0.000 0.857 221 R HN 0.463 nan 8.270 nan 0.000 0.435 222 N N 0.161 118.913 118.700 0.087 0.000 2.069 222 N HA -0.189 4.553 4.740 0.003 0.000 0.191 222 N C 1.544 177.126 175.510 0.119 0.000 1.031 222 N CA 1.881 54.991 53.050 0.100 0.000 0.852 222 N CB -0.015 38.533 38.487 0.101 0.000 1.018 222 N HN 0.342 nan 8.380 nan 0.000 0.423 223 E N -0.875 119.399 120.200 0.124 0.000 2.118 223 E HA -0.195 4.157 4.350 0.003 0.000 0.195 223 E C 1.740 178.424 176.600 0.139 0.000 0.992 223 E CA 1.025 57.520 56.400 0.157 0.000 0.804 223 E CB 0.021 29.812 29.700 0.152 0.000 0.741 223 E HN 0.428 nan 8.360 nan 0.000 0.458 224 M N -0.215 119.441 119.600 0.092 0.000 2.175 224 M HA -0.091 4.391 4.480 0.003 0.000 0.264 224 M C 1.931 178.246 176.300 0.024 0.000 1.063 224 M CA 1.284 56.617 55.300 0.054 0.000 1.119 224 M CB -0.615 32.006 32.600 0.035 0.000 1.377 224 M HN -0.002 nan 8.290 nan 0.000 0.415 225 R N -0.215 120.303 120.500 0.030 0.000 2.341 225 R HA -0.022 4.320 4.340 0.003 0.000 0.213 225 R C 1.881 178.145 176.300 -0.059 0.000 1.082 225 R CA 0.940 57.036 56.100 -0.005 0.000 1.017 225 R CB -0.142 30.169 30.300 0.019 0.000 0.860 225 R HN 0.377 nan 8.270 nan 0.000 0.473 226 A N -0.133 122.669 122.820 -0.031 0.000 1.999 226 A HA 0.127 4.449 4.320 0.003 0.000 0.200 226 A C 1.816 179.422 177.584 0.038 0.000 1.363 226 A CA -0.140 51.818 52.037 -0.132 0.000 0.844 226 A CB 0.018 18.917 19.000 -0.168 0.000 0.954 226 A HN 0.116 nan 8.150 nan 0.000 0.481 227 L N 0.860 122.150 121.223 0.112 0.000 2.131 227 L HA -0.172 4.170 4.340 0.003 0.000 0.210 227 L C 2.651 179.500 176.870 -0.036 0.000 1.092 227 L CA 1.523 56.396 54.840 0.055 0.000 0.759 227 L CB -0.685 41.425 42.059 0.086 0.000 0.903 227 L HN 0.439 nan 8.230 nan 0.000 0.435 228 V N -3.465 116.417 119.914 -0.053 0.000 2.324 228 V HA -0.326 3.796 4.120 0.003 0.000 0.250 228 V C 2.302 178.321 176.094 -0.124 0.000 1.060 228 V CA 2.046 64.285 62.300 -0.101 0.000 1.042 228 V CB -1.415 30.331 31.823 -0.128 0.000 0.650 228 V HN 0.519 nan 8.190 nan 0.000 0.450 229 C N 1.652 120.879 119.300 -0.122 0.000 2.457 229 C HA 0.198 4.659 4.460 0.003 0.000 0.278 229 C C 3.023 177.996 174.990 -0.030 0.000 1.309 229 C CA 0.456 59.412 59.018 -0.103 0.000 1.735 229 C CB -1.906 25.721 27.740 -0.188 0.000 1.992 229 C HN 0.705 nan 8.230 nan 0.000 0.493 230 G N -0.004 108.758 108.800 -0.064 0.000 2.564 230 G HA2 -0.205 3.757 3.960 0.003 0.000 0.216 230 G HA3 -0.205 3.757 3.960 0.003 0.000 0.216 230 G C 1.556 176.372 174.900 -0.138 0.000 1.124 230 G CA 0.401 45.368 45.100 -0.223 0.000 0.764 230 G HN 0.713 nan 8.290 nan 0.000 0.550 231 Q N -1.068 118.688 119.800 -0.073 0.000 2.167 231 Q HA -0.050 4.292 4.340 0.003 0.000 0.202 231 Q C 2.175 178.154 176.000 -0.034 0.000 0.970 231 Q CA 1.431 57.221 55.803 -0.022 0.000 0.855 231 Q CB -0.012 28.690 28.738 -0.060 0.000 0.911 231 Q HN 0.607 nan 8.270 nan 0.000 0.438 232 C N -2.070 117.167 119.300 -0.105 0.000 3.095 232 C HA 0.138 4.600 4.460 0.003 0.000 0.472 232 C C 0.945 175.740 174.990 -0.325 0.000 1.348 232 C CA -0.503 58.393 59.018 -0.203 0.000 2.206 232 C CB -0.130 27.471 27.740 -0.232 0.000 3.088 232 C HN 0.415 nan 8.230 nan 0.000 0.599 233 H N 2.172 121.138 119.070 -0.173 0.000 2.970 233 H HA 0.378 4.936 4.556 0.003 0.000 0.226 233 H C 0.056 175.264 175.328 -0.200 0.000 1.909 233 H CA 0.738 56.698 56.048 -0.147 0.000 1.388 233 H CB -0.218 29.521 29.762 -0.038 0.000 1.773 233 H HN 0.445 nan 8.280 nan 0.000 0.559 234 V N -0.781 118.915 119.914 -0.363 0.000 3.182 234 V HA 0.448 4.570 4.120 0.003 0.000 0.308 234 V C -0.378 175.542 176.094 -0.290 0.000 1.240 234 V CA -1.343 60.794 62.300 -0.272 0.000 1.063 234 V CB 2.728 34.232 31.823 -0.533 0.000 1.076 234 V HN 0.237 nan 8.190 nan 0.000 0.446 235 E N 1.316 121.467 120.200 -0.081 0.000 2.227 235 E HA 0.605 4.957 4.350 0.003 0.000 0.282 235 E C -1.014 175.607 176.600 0.035 0.000 1.015 235 E CA -0.246 56.159 56.400 0.009 0.000 0.823 235 E CB 1.108 30.876 29.700 0.113 0.000 1.081 235 E HN 0.935 nan 8.360 nan 0.000 0.396 236 Y N 2.154 122.429 120.300 -0.041 0.000 2.665 236 Y HA 0.764 5.315 4.550 0.003 0.000 0.336 236 Y C -1.442 174.487 175.900 0.050 0.000 1.085 236 Y CA -1.521 56.576 58.100 -0.004 0.000 1.096 236 Y CB 0.992 39.449 38.460 -0.005 0.000 1.301 236 Y HN 0.548 nan 8.280 nan 0.000 0.493 237 Y N -0.876 119.381 120.300 -0.072 0.000 2.609 237 Y HA 0.761 5.313 4.550 0.003 0.000 0.336 237 Y C -2.367 173.533 175.900 -0.000 0.000 1.129 237 Y CA -2.305 55.638 58.100 -0.262 0.000 1.040 237 Y CB 1.106 39.308 38.460 -0.429 0.000 1.310 237 Y HN 0.503 nan 8.280 nan 0.000 0.460 238 F N 1.578 121.764 119.950 0.393 0.000 2.399 238 F HA 0.390 4.919 4.527 0.003 0.000 0.334 238 F C 0.264 176.301 175.800 0.395 0.000 1.097 238 F CA -1.315 56.843 58.000 0.264 0.000 1.076 238 F CB 0.711 39.893 39.000 0.304 0.000 1.162 238 F HN 0.496 nan 8.300 nan 0.000 0.495 239 N N 1.172 120.111 118.700 0.399 0.000 2.454 239 N HA 0.163 4.905 4.740 0.003 0.000 0.260 239 N C 0.360 176.105 175.510 0.391 0.000 1.218 239 N CA 0.128 53.411 53.050 0.388 0.000 0.904 239 N CB 0.938 39.542 38.487 0.195 0.000 1.065 239 N HN 0.859 nan 8.380 nan 0.000 0.462 240 G N 2.071 111.111 108.800 0.401 0.000 2.537 240 G HA2 0.219 4.181 3.960 0.003 0.000 0.273 240 G HA3 0.219 4.181 3.960 0.003 0.000 0.273 240 G C -1.404 173.612 174.900 0.193 0.000 1.189 240 G CA -1.060 44.203 45.100 0.272 0.000 0.881 240 G HN 0.350 nan 8.290 nan 0.000 0.535 241 P HA -0.099 nan 4.420 nan 0.000 0.220 241 P C 1.687 179.049 177.300 0.103 0.000 1.144 241 P CA 1.886 65.053 63.100 0.113 0.000 0.800 241 P CB 0.154 31.907 31.700 0.089 0.000 0.772 242 T N -6.379 108.238 114.554 0.106 0.000 3.069 242 T HA 0.267 4.618 4.350 0.003 0.000 0.252 242 T C 1.287 176.049 174.700 0.104 0.000 1.053 242 T CA -0.005 62.149 62.100 0.090 0.000 0.964 242 T CB -0.562 68.350 68.868 0.072 0.000 1.005 242 T HN 0.003 nan 8.240 nan 0.000 0.532 243 M N 1.197 120.881 119.600 0.140 0.000 2.495 243 M HA 0.386 4.867 4.480 0.003 0.000 0.237 243 M C 1.258 177.641 176.300 0.138 0.000 1.131 243 M CA 0.280 55.678 55.300 0.163 0.000 1.032 243 M CB 0.352 33.100 32.600 0.247 0.000 1.513 243 M HN 0.680 nan 8.290 nan 0.000 0.488 244 G N -0.296 108.570 108.800 0.110 0.000 2.255 244 G HA2 -0.120 3.842 3.960 0.003 0.000 0.216 244 G HA3 -0.120 3.842 3.960 0.003 0.000 0.216 244 G C -1.053 173.899 174.900 0.088 0.000 1.307 244 G CA -1.064 44.088 45.100 0.086 0.000 1.162 244 G HN -0.124 nan 8.290 nan 0.000 0.494 245 V N 2.109 122.067 119.914 0.074 0.000 2.509 245 V HA 0.198 4.320 4.120 0.003 0.000 0.297 245 V C 0.993 177.148 176.094 0.102 0.000 1.014 245 V CA 0.382 62.742 62.300 0.099 0.000 1.127 245 V CB 0.683 32.574 31.823 0.114 0.000 0.925 245 V HN 0.750 nan 8.190 nan 0.000 0.480 246 N N 6.311 125.091 118.700 0.135 0.000 2.447 246 N HA 0.036 4.777 4.740 0.003 0.000 0.263 246 N C 0.721 176.320 175.510 0.149 0.000 1.226 246 N CA 0.296 53.429 53.050 0.139 0.000 0.906 246 N CB 0.112 38.673 38.487 0.124 0.000 1.060 246 N HN 0.620 nan 8.380 nan 0.000 0.468 247 K N -0.267 120.216 120.400 0.138 0.000 3.446 247 K HA -0.252 4.070 4.320 0.003 0.000 0.312 247 K C -0.318 176.272 176.600 -0.016 0.000 1.329 247 K CA 0.596 56.937 56.287 0.089 0.000 0.935 247 K CB -1.610 30.888 32.500 -0.003 0.000 1.281 247 K HN 0.716 nan 8.250 nan 0.000 0.457 248 K N 2.257 122.553 120.400 -0.173 0.000 2.401 248 K HA 0.083 4.405 4.320 0.003 0.000 0.278 248 K C -2.226 174.092 176.600 -0.469 0.000 1.018 248 K CA -1.195 54.663 56.287 -0.715 0.000 0.981 248 K CB 0.652 32.777 32.500 -0.625 0.000 0.933 248 K HN -0.158 nan 8.250 nan 0.000 0.477 249 P HA 0.068 nan 4.420 nan 0.000 0.276 249 P C -1.052 175.919 177.300 -0.548 0.000 1.235 249 P CA -0.276 62.620 63.100 -0.339 0.000 0.772 249 P CB 1.047 32.570 31.700 -0.294 0.000 0.871 250 V N 4.195 123.720 119.914 -0.648 0.000 2.841 250 V HA 0.423 4.545 4.120 0.003 0.000 0.310 250 V C -0.167 175.557 176.094 -0.616 0.000 1.090 250 V CA -0.654 61.147 62.300 -0.831 0.000 0.930 250 V CB 2.063 33.302 31.823 -0.974 0.000 1.014 250 V HN 0.385 nan 8.190 nan 0.000 0.425 251 F N 4.200 123.708 119.950 -0.737 0.000 2.405 251 F HA 0.406 4.935 4.527 0.003 0.000 0.355 251 F C -1.845 173.483 175.800 -0.786 0.000 1.121 251 F CA -2.310 55.156 58.000 -0.891 0.000 1.112 251 F CB 2.182 40.100 39.000 -1.803 0.000 1.126 251 F HN 0.296 nan 8.300 nan 0.000 0.481 252 P HA -0.003 nan 4.420 nan 0.000 0.237 252 P C -0.433 176.625 177.300 -0.403 0.000 1.788 252 P CA 0.072 62.547 63.100 -1.042 0.000 1.061 252 P CB -0.215 30.778 31.700 -1.178 0.000 1.967 253 W N 0.787 121.813 121.300 -0.457 0.000 2.870 253 W HA 0.376 5.037 4.660 0.002 0.000 0.358 253 W C 1.851 178.297 176.519 -0.121 0.000 1.043 253 W CA -0.203 56.953 57.345 -0.314 0.000 1.692 253 W CB -1.047 28.147 29.460 -0.444 0.000 1.100 253 W HN 0.205 nan 8.180 nan 0.000 0.557 254 A N 0.285 123.279 122.820 0.290 0.000 2.070 254 A HA -0.151 4.170 4.320 0.003 0.000 0.220 254 A C 1.789 179.487 177.584 0.190 0.000 1.159 254 A CA 1.570 53.779 52.037 0.287 0.000 0.656 254 A CB -0.096 19.096 19.000 0.321 0.000 0.800 254 A HN 0.062 nan 8.150 nan 0.000 0.453 255 E N -1.180 119.134 120.200 0.191 0.000 2.452 255 E HA 0.331 4.682 4.350 0.003 0.000 0.197 255 E C 0.916 177.527 176.600 0.018 0.000 1.022 255 E CA 0.812 57.279 56.400 0.110 0.000 0.890 255 E CB 0.365 30.152 29.700 0.146 0.000 0.918 255 E HN 0.675 nan 8.360 nan 0.000 0.496 256 G N 0.127 108.869 108.800 -0.097 0.000 2.371 256 G HA2 -0.129 3.833 3.960 0.003 0.000 0.663 256 G HA3 -0.129 3.833 3.960 0.003 0.000 0.663 256 G C -0.285 174.398 174.900 -0.362 0.000 1.311 256 G CA -0.685 44.266 45.100 -0.249 0.000 0.985 256 G HN 0.073 nan 8.290 nan 0.000 0.566 257 F N 0.639 120.544 119.950 -0.074 0.000 2.749 257 F HA 0.254 4.783 4.527 0.003 0.000 0.300 257 F C 1.057 176.845 175.800 -0.020 0.000 1.103 257 F CA 0.026 57.928 58.000 -0.165 0.000 1.342 257 F CB 0.421 39.271 39.000 -0.250 0.000 1.098 257 F HN 0.232 nan 8.300 nan 0.000 0.586 258 D N 0.718 121.188 120.400 0.116 0.000 2.312 258 D HA 0.135 4.777 4.640 0.003 0.000 0.248 258 D C -1.504 174.725 176.300 -0.119 0.000 1.086 258 D CA -1.898 52.089 54.000 -0.022 0.000 0.948 258 D CB 0.548 41.328 40.800 -0.035 0.000 1.162 258 D HN -0.175 nan 8.370 nan 0.000 0.446 259 P HA -0.226 nan 4.420 nan 0.000 0.215 259 P C 1.041 178.303 177.300 -0.065 0.000 1.163 259 P CA 2.229 64.957 63.100 -0.621 0.000 0.894 259 P CB 0.109 30.899 31.700 -1.516 0.000 0.791 260 A N -0.215 122.641 122.820 0.060 0.000 1.917 260 A HA -0.261 4.061 4.320 0.003 0.000 0.219 260 A C 1.999 179.736 177.584 0.254 0.000 1.182 260 A CA 2.337 54.576 52.037 0.336 0.000 0.633 260 A CB -1.463 17.711 19.000 0.290 0.000 0.819 260 A HN 0.146 nan 8.150 nan 0.000 0.448 261 D N -0.280 120.214 120.400 0.156 0.000 2.084 261 D HA -0.151 4.490 4.640 0.003 0.000 0.194 261 D C 2.086 178.473 176.300 0.146 0.000 0.990 261 D CA 1.543 55.618 54.000 0.126 0.000 0.826 261 D CB -0.483 40.357 40.800 0.067 0.000 0.971 261 D HN 0.477 nan 8.370 nan 0.000 0.453 262 M N -0.453 119.250 119.600 0.171 0.000 2.149 262 M HA -0.199 4.282 4.480 0.003 0.000 0.261 262 M C 2.285 178.618 176.300 0.055 0.000 1.064 262 M CA 1.190 56.569 55.300 0.132 0.000 1.102 262 M CB -0.356 32.482 32.600 0.397 0.000 1.369 262 M HN 0.051 nan 8.290 nan 0.000 0.408 263 Y N 0.626 120.952 120.300 0.044 0.000 2.242 263 Y HA -0.194 4.357 4.550 0.003 0.000 0.291 263 Y C 2.571 178.500 175.900 0.049 0.000 1.137 263 Y CA 1.698 59.785 58.100 -0.021 0.000 1.181 263 Y CB -0.233 38.316 38.460 0.148 0.000 0.989 263 Y HN 0.072 nan 8.280 nan 0.000 0.527 264 R N -1.076 119.505 120.500 0.135 0.000 2.096 264 R HA -0.249 4.092 4.340 0.003 0.000 0.235 264 R C 2.189 178.482 176.300 -0.011 0.000 1.127 264 R CA 1.720 57.849 56.100 0.048 0.000 0.968 264 R CB -0.792 29.565 30.300 0.095 0.000 0.861 264 R HN 0.538 nan 8.270 nan 0.000 0.440 265 Y N -0.221 120.010 120.300 -0.115 0.000 2.151 265 Y HA -0.310 4.241 4.550 0.003 0.000 0.284 265 Y C 1.422 177.220 175.900 -0.170 0.000 1.166 265 Y CA 1.919 59.927 58.100 -0.153 0.000 1.163 265 Y CB -0.167 38.072 38.460 -0.369 0.000 0.974 265 Y HN 0.116 nan 8.280 nan 0.000 0.511 266 Y N 0.035 120.332 120.300 -0.005 0.000 2.544 266 Y HA -0.089 4.463 4.550 0.003 0.000 0.286 266 Y C 1.941 177.696 175.900 -0.242 0.000 1.141 266 Y CA 0.684 58.692 58.100 -0.153 0.000 1.299 266 Y CB -0.437 37.831 38.460 -0.320 0.000 1.030 266 Y HN 0.203 nan 8.280 nan 0.000 0.543 267 D N -0.103 120.192 120.400 -0.175 0.000 2.219 267 D HA -0.096 4.545 4.640 0.003 0.000 0.205 267 D C 1.534 177.747 176.300 -0.144 0.000 0.970 267 D CA 1.292 55.184 54.000 -0.179 0.000 0.851 267 D CB 0.113 40.807 40.800 -0.177 0.000 0.943 267 D HN 0.297 nan 8.370 nan 0.000 0.488 268 K N -1.030 119.255 120.400 -0.192 0.000 2.391 268 K HA 0.115 4.436 4.320 0.003 0.000 0.197 268 K C 0.092 176.389 176.600 -0.504 0.000 1.087 268 K CA 0.111 56.196 56.287 -0.336 0.000 1.012 268 K CB 0.937 33.183 32.500 -0.423 0.000 0.925 268 K HN 0.138 nan 8.250 nan 0.000 0.547 269 H N -0.096 118.824 119.070 -0.251 0.000 2.646 269 H HA 0.550 5.108 4.556 0.003 0.000 0.328 269 H C 0.044 175.380 175.328 0.012 0.000 0.998 269 H CA -0.500 55.439 56.048 -0.181 0.000 1.225 269 H CB 1.796 31.333 29.762 -0.376 0.000 1.457 269 H HN 0.308 nan 8.280 nan 0.000 0.505 270 G N 2.145 111.054 108.800 0.181 0.000 2.324 270 G HA2 0.045 4.007 3.960 0.003 0.000 0.293 270 G HA3 0.045 4.007 3.960 0.003 0.000 0.293 270 G C -0.921 174.061 174.900 0.137 0.000 1.297 270 G CA -0.403 44.854 45.100 0.262 0.000 0.853 270 G HN 0.538 nan 8.290 nan 0.000 0.535 271 D N -1.201 119.247 120.400 0.079 0.000 2.525 271 D HA 0.148 4.790 4.640 0.003 0.000 0.231 271 D C 0.834 177.132 176.300 -0.003 0.000 1.216 271 D CA -0.328 53.696 54.000 0.040 0.000 0.813 271 D CB -0.167 40.667 40.800 0.056 0.000 1.108 271 D HN 0.458 nan 8.370 nan 0.000 0.524 272 L N 1.112 122.318 121.223 -0.028 0.000 2.578 272 L HA 0.024 4.366 4.340 0.003 0.000 0.279 272 L C 1.341 178.211 176.870 -0.001 0.000 1.227 272 L CA 0.646 55.464 54.840 -0.036 0.000 0.900 272 L CB 0.648 42.681 42.059 -0.043 0.000 1.144 272 L HN 0.007 nan 8.230 nan 0.000 0.496 273 Q N 1.894 121.692 119.800 -0.004 0.000 2.217 273 Q HA 0.147 4.489 4.340 0.003 0.000 0.217 273 Q C -0.258 175.755 176.000 0.022 0.000 0.844 273 Q CA -0.237 55.572 55.803 0.009 0.000 0.957 273 Q CB 1.047 29.788 28.738 0.005 0.000 1.127 273 Q HN 0.511 nan 8.270 nan 0.000 0.503 274 V N 2.537 122.467 119.914 0.027 0.000 2.599 274 V HA -0.028 4.094 4.120 0.003 0.000 0.300 274 V C 0.693 176.862 176.094 0.124 0.000 1.034 274 V CA 0.161 62.493 62.300 0.054 0.000 1.115 274 V CB 0.470 32.297 31.823 0.006 0.000 0.934 274 V HN 0.138 nan 8.190 nan 0.000 0.485 275 K N 3.079 123.535 120.400 0.094 0.000 2.511 275 K HA 0.166 4.488 4.320 0.003 0.000 0.280 275 K C 1.298 177.947 176.600 0.082 0.000 1.008 275 K CA 1.088 57.414 56.287 0.066 0.000 1.050 275 K CB 0.090 32.612 32.500 0.037 0.000 0.889 275 K HN 1.161 nan 8.250 nan 0.000 0.484 276 G N 3.592 112.367 108.800 -0.042 0.000 2.179 276 G HA2 -0.265 3.696 3.960 0.003 0.000 0.260 276 G HA3 -0.265 3.696 3.960 0.003 0.000 0.260 276 G C 0.280 174.874 174.900 -0.509 0.000 0.977 276 G CA 0.255 45.202 45.100 -0.256 0.000 0.641 276 G HN 0.620 nan 8.290 nan 0.000 0.533 277 F N 1.062 120.968 119.950 -0.075 0.000 2.817 277 F HA 0.396 4.924 4.527 0.003 0.000 0.319 277 F C 0.565 176.316 175.800 -0.082 0.000 1.136 277 F CA -0.672 57.276 58.000 -0.088 0.000 1.177 277 F CB 0.685 39.623 39.000 -0.102 0.000 1.088 277 F HN 0.011 nan 8.300 nan 0.000 0.520 278 E N 0.362 120.586 120.200 0.040 0.000 2.417 278 E HA 0.400 4.751 4.350 0.003 0.000 0.261 278 E C 1.293 177.889 176.600 -0.007 0.000 1.000 278 E CA 1.133 57.542 56.400 0.015 0.000 0.919 278 E CB 0.293 29.988 29.700 -0.009 0.000 0.955 278 E HN 0.420 nan 8.360 nan 0.000 0.455 279 G N 2.805 111.604 108.800 -0.001 0.000 2.253 279 G HA2 -0.331 3.630 3.960 0.003 0.000 0.251 279 G HA3 -0.331 3.630 3.960 0.003 0.000 0.251 279 G C 0.194 175.092 174.900 -0.003 0.000 0.998 279 G CA 0.095 45.186 45.100 -0.015 0.000 0.621 279 G HN 0.422 nan 8.290 nan 0.000 0.524 280 K N -0.106 120.300 120.400 0.009 0.000 2.219 280 K HA 0.485 4.807 4.320 0.003 0.000 0.258 280 K C -0.265 176.365 176.600 0.050 0.000 1.008 280 K CA -0.484 55.817 56.287 0.023 0.000 0.928 280 K CB 0.819 33.338 32.500 0.032 0.000 0.983 280 K HN 0.142 nan 8.250 nan 0.000 0.484 281 F N 0.808 120.705 119.950 -0.089 0.000 2.379 281 F HA 0.431 4.960 4.527 0.003 0.000 0.332 281 F C -0.509 175.155 175.800 -0.227 0.000 1.096 281 F CA -0.307 57.615 58.000 -0.129 0.000 1.105 281 F CB 1.031 39.958 39.000 -0.121 0.000 1.189 281 F HN 0.519 nan 8.300 nan 0.000 0.515 282 A N 4.795 127.033 122.820 -0.970 0.000 2.486 282 A HA 0.346 4.668 4.320 0.003 0.000 0.300 282 A C -0.179 176.893 177.584 -0.854 0.000 1.048 282 A CA -0.623 50.970 52.037 -0.741 0.000 0.696 282 A CB 1.073 19.783 19.000 -0.483 0.000 1.278 282 A HN 0.793 nan 8.150 nan 0.000 0.405 283 D N 0.207 120.355 120.400 -0.419 0.000 2.183 283 D HA 0.114 4.756 4.640 0.003 0.000 0.205 283 D C 0.229 176.651 176.300 0.202 0.000 0.962 283 D CA 1.902 55.855 54.000 -0.078 0.000 0.849 283 D CB 0.278 41.096 40.800 0.031 0.000 0.978 283 D HN 0.729 nan 8.370 nan 0.000 0.488 284 W N -0.516 120.642 121.300 -0.238 0.000 2.895 284 W HA 0.399 5.061 4.660 0.003 0.000 0.377 284 W C -1.767 174.672 176.519 -0.133 0.000 1.191 284 W CA -0.759 56.524 57.345 -0.104 0.000 1.179 284 W CB 0.574 30.070 29.460 0.060 0.000 1.469 284 W HN -0.487 nan 8.180 nan 0.000 0.577 285 T N 2.165 116.578 114.554 -0.235 0.000 2.794 285 T HA 0.164 4.516 4.350 0.003 0.000 0.280 285 T C -0.783 173.749 174.700 -0.281 0.000 0.987 285 T CA -0.324 61.542 62.100 -0.391 0.000 0.993 285 T CB 0.479 69.231 68.868 -0.194 0.000 0.939 285 T HN 0.462 nan 8.240 nan 0.000 0.449 286 H N 4.952 123.764 119.070 -0.430 0.000 2.899 286 H HA 0.109 4.666 4.556 0.003 0.000 0.303 286 H C -1.875 173.391 175.328 -0.103 0.000 1.042 286 H CA -1.661 54.322 56.048 -0.109 0.000 1.479 286 H CB 1.475 31.181 29.762 -0.093 0.000 1.493 286 H HN 0.323 nan 8.280 nan 0.000 0.534 287 P HA -0.061 nan 4.420 nan 0.000 0.223 287 P C 0.907 178.018 177.300 -0.314 0.000 1.151 287 P CA 1.280 64.318 63.100 -0.102 0.000 0.787 287 P CB 0.315 32.014 31.700 -0.003 0.000 0.788 288 A N -0.095 122.449 122.820 -0.461 0.000 1.878 288 A HA -0.048 4.274 4.320 0.003 0.000 0.213 288 A C 2.171 179.413 177.584 -0.571 0.000 1.192 288 A CA 1.821 53.266 52.037 -0.988 0.000 0.619 288 A CB -1.048 17.264 19.000 -1.147 0.000 0.837 288 A HN 0.299 nan 8.150 nan 0.000 0.446 289 S N -2.173 113.408 115.700 -0.198 0.000 2.511 289 S HA 0.158 4.630 4.470 0.003 0.000 0.214 289 S C 0.463 174.984 174.600 -0.132 0.000 0.997 289 S CA 0.483 58.590 58.200 -0.156 0.000 0.908 289 S CB 0.240 63.378 63.200 -0.103 0.000 0.803 289 S HN 0.357 nan 8.310 nan 0.000 0.504 290 K N 1.148 121.478 120.400 -0.116 0.000 3.129 290 K HA -0.109 4.213 4.320 0.003 0.000 0.273 290 K C -0.774 175.702 176.600 -0.207 0.000 1.123 290 K CA 0.969 57.176 56.287 -0.133 0.000 0.800 290 K CB -3.207 29.231 32.500 -0.103 0.000 1.238 290 K HN 0.572 nan 8.250 nan 0.000 0.492 291 T N 3.401 117.825 114.554 -0.216 0.000 2.728 291 T HA 0.265 4.616 4.350 0.003 0.000 0.296 291 T C -2.211 172.209 174.700 -0.466 0.000 0.940 291 T CA -1.276 60.622 62.100 -0.336 0.000 1.013 291 T CB 1.420 70.120 68.868 -0.280 0.000 0.912 291 T HN -0.014 nan 8.240 nan 0.000 0.484 292 P HA 0.111 nan 4.420 nan 0.000 0.264 292 P C -0.458 176.496 177.300 -0.577 0.000 1.229 292 P CA -0.186 62.533 63.100 -0.634 0.000 0.780 292 P CB 0.347 31.590 31.700 -0.762 0.000 0.808 293 M N 3.808 122.975 119.600 -0.722 0.000 2.573 293 M HA 0.472 4.954 4.480 0.003 0.000 0.309 293 M C 0.554 176.539 176.300 -0.525 0.000 1.202 293 M CA -0.953 53.907 55.300 -0.734 0.000 0.975 293 M CB 0.813 32.513 32.600 -1.500 0.000 1.600 293 M HN 0.195 nan 8.290 nan 0.000 0.479 294 I N 1.068 121.454 120.570 -0.307 0.000 2.441 294 I HA 0.360 4.532 4.170 0.003 0.000 0.295 294 I C -0.190 175.912 176.117 -0.025 0.000 0.994 294 I CA -0.926 60.258 61.300 -0.193 0.000 1.144 294 I CB 1.877 39.739 38.000 -0.230 0.000 1.314 294 I HN 0.509 nan 8.210 nan 0.000 0.445 295 K N 4.755 125.120 120.400 -0.060 0.000 2.213 295 K HA 0.698 5.019 4.320 0.003 0.000 0.270 295 K C -0.754 175.779 176.600 -0.111 0.000 1.002 295 K CA -0.236 55.956 56.287 -0.158 0.000 0.868 295 K CB 1.473 33.681 32.500 -0.487 0.000 1.093 295 K HN 0.683 nan 8.250 nan 0.000 0.454 296 A N 3.942 126.695 122.820 -0.112 0.000 2.303 296 A HA 0.572 4.894 4.320 0.003 0.000 0.317 296 A C -1.039 176.451 177.584 -0.158 0.000 1.149 296 A CA -0.503 51.475 52.037 -0.098 0.000 0.822 296 A CB 0.767 19.611 19.000 -0.260 0.000 1.131 296 A HN 0.721 nan 8.150 nan 0.000 0.493 297 Q N 0.901 120.675 119.800 -0.044 0.000 2.347 297 Q HA 0.406 4.748 4.340 0.003 0.000 0.271 297 Q C -0.952 175.276 176.000 0.380 0.000 1.064 297 Q CA -0.643 55.300 55.803 0.233 0.000 0.800 297 Q CB 1.444 30.417 28.738 0.391 0.000 1.304 297 Q HN 0.887 nan 8.270 nan 0.000 0.438 298 H N -0.236 118.864 119.070 0.051 0.000 1.538 298 H HA -0.138 4.420 4.556 0.003 0.000 0.323 298 H C -2.369 172.973 175.328 0.024 0.000 0.765 298 H CA -0.063 56.033 56.048 0.079 0.000 1.086 298 H CB -1.328 28.526 29.762 0.153 0.000 1.467 298 H HN 0.372 nan 8.280 nan 0.000 0.243 299 P HA 0.161 nan 4.420 nan 0.000 0.208 299 P C 0.475 177.757 177.300 -0.029 0.000 1.837 299 P CA -0.414 62.599 63.100 -0.145 0.000 0.953 299 P CB 0.367 31.778 31.700 -0.482 0.000 1.870 300 E N -0.465 119.801 120.200 0.110 0.000 2.077 300 E HA -0.209 4.143 4.350 0.003 0.000 0.193 300 E C 1.491 178.163 176.600 0.121 0.000 0.989 300 E CA 1.511 58.020 56.400 0.181 0.000 0.800 300 E CB -0.746 29.065 29.700 0.185 0.000 0.746 300 E HN 0.358 nan 8.360 nan 0.000 0.452 301 Y N 1.381 121.665 120.300 -0.026 0.000 2.109 301 Y HA -0.207 4.345 4.550 0.002 0.000 0.285 301 Y C 1.892 177.709 175.900 -0.137 0.000 1.131 301 Y CA 1.880 59.946 58.100 -0.056 0.000 1.121 301 Y CB 0.016 38.428 38.460 -0.080 0.000 0.987 301 Y HN -0.039 nan 8.280 nan 0.000 0.495 302 E N -0.816 119.344 120.200 -0.066 0.000 2.160 302 E HA -0.177 4.175 4.350 0.003 0.000 0.195 302 E C 2.093 178.651 176.600 -0.069 0.000 0.991 302 E CA 1.970 58.255 56.400 -0.193 0.000 0.810 302 E CB -0.421 29.267 29.700 -0.020 0.000 0.742 302 E HN 0.401 nan 8.360 nan 0.000 0.466 303 T N -0.364 114.205 114.554 0.025 0.000 2.809 303 T HA -0.124 4.228 4.350 0.003 0.000 0.260 303 T C 1.316 176.048 174.700 0.053 0.000 1.039 303 T CA 1.095 63.264 62.100 0.114 0.000 1.141 303 T CB -0.392 68.580 68.868 0.173 0.000 0.869 303 T HN 0.466 nan 8.240 nan 0.000 0.437 304 W N 1.547 122.730 121.300 -0.196 0.000 2.436 304 W HA 0.110 4.771 4.660 0.002 0.000 0.284 304 W C 1.735 178.046 176.519 -0.346 0.000 1.225 304 W CA 0.116 57.302 57.345 -0.265 0.000 1.271 304 W CB -0.386 28.832 29.460 -0.403 0.000 1.114 304 W HN 0.182 nan 8.180 nan 0.000 0.559 305 I N 2.467 122.630 120.570 -0.679 0.000 2.264 305 I HA -0.334 3.838 4.170 0.003 0.000 0.248 305 I C 1.294 176.934 176.117 -0.795 0.000 1.111 305 I CA 2.129 62.773 61.300 -1.094 0.000 1.382 305 I CB -0.304 37.073 38.000 -1.037 0.000 1.060 305 I HN 0.198 nan 8.210 nan 0.000 0.418 306 N N 0.008 118.413 118.700 -0.492 0.000 2.235 306 N HA 0.146 4.888 4.740 0.003 0.000 0.231 306 N C 0.264 175.616 175.510 -0.263 0.000 1.177 306 N CA -0.000 52.858 53.050 -0.320 0.000 0.874 306 N CB -0.252 38.133 38.487 -0.170 0.000 1.097 306 N HN 0.165 nan 8.380 nan 0.000 0.518 307 G N -0.245 108.364 108.800 -0.319 0.000 2.562 307 G HA2 0.250 4.211 3.960 0.003 0.000 0.275 307 G HA3 0.250 4.211 3.960 0.003 0.000 0.275 307 G C 0.981 175.719 174.900 -0.271 0.000 1.196 307 G CA 0.082 45.044 45.100 -0.230 0.000 0.908 307 G HN 0.166 nan 8.290 nan 0.000 0.524 308 T N -1.976 112.439 114.554 -0.231 0.000 2.849 308 T HA -0.188 4.164 4.350 0.003 0.000 0.270 308 T C 1.802 176.314 174.700 -0.314 0.000 1.066 308 T CA 2.238 64.178 62.100 -0.267 0.000 1.130 308 T CB -0.401 68.300 68.868 -0.278 0.000 0.864 308 T HN 0.583 nan 8.240 nan 0.000 0.481 309 H N -0.084 118.879 119.070 -0.178 0.000 2.355 309 H HA 0.325 4.883 4.556 0.003 0.000 0.303 309 H C 2.662 177.857 175.328 -0.221 0.000 1.061 309 H CA 1.118 57.110 56.048 -0.093 0.000 1.368 309 H CB -0.567 29.230 29.762 0.059 0.000 1.412 309 H HN 0.463 nan 8.280 nan 0.000 0.523 310 G N 0.390 108.869 108.800 -0.535 0.000 2.418 310 G HA2 -0.282 3.680 3.960 0.003 0.000 0.217 310 G HA3 -0.282 3.680 3.960 0.003 0.000 0.217 310 G C 1.859 176.301 174.900 -0.763 0.000 1.158 310 G CA 0.830 45.145 45.100 -1.308 0.000 0.771 310 G HN 0.489 nan 8.290 nan 0.000 0.545 311 A N 0.779 123.277 122.820 -0.537 0.000 2.070 311 A HA 0.337 4.658 4.320 0.003 0.000 0.220 311 A C 2.534 179.994 177.584 -0.207 0.000 1.159 311 A CA 1.987 53.822 52.037 -0.336 0.000 0.656 311 A CB -0.387 18.460 19.000 -0.255 0.000 0.800 311 A HN 0.806 nan 8.150 nan 0.000 0.453 312 A N -2.033 120.686 122.820 -0.168 0.000 2.251 312 A HA 0.431 4.753 4.320 0.003 0.000 0.209 312 A C 1.726 179.296 177.584 -0.024 0.000 1.187 312 A CA 1.110 53.101 52.037 -0.076 0.000 0.823 312 A CB -0.743 18.226 19.000 -0.051 0.000 0.846 312 A HN 1.819 nan 8.150 nan 0.000 0.486 313 G N -1.354 107.426 108.800 -0.033 0.000 2.141 313 G HA2 -0.202 3.759 3.960 0.003 0.000 0.242 313 G HA3 -0.202 3.759 3.960 0.003 0.000 0.242 313 G C 0.144 175.145 174.900 0.167 0.000 0.982 313 G CA 0.075 45.213 45.100 0.063 0.000 0.662 313 G HN 0.802 nan 8.290 nan 0.000 0.527 314 V N 2.681 122.714 119.914 0.199 0.000 2.439 314 V HA 0.489 4.610 4.120 0.003 0.000 0.271 314 V C 1.262 177.616 176.094 0.433 0.000 1.040 314 V CA 0.511 62.970 62.300 0.265 0.000 1.002 314 V CB 0.482 32.479 31.823 0.291 0.000 1.000 314 V HN 0.715 nan 8.190 nan 0.000 0.477 315 T N 1.462 116.174 114.554 0.264 0.000 2.902 315 T HA 0.175 4.527 4.350 0.003 0.000 0.280 315 T C 1.382 176.007 174.700 -0.125 0.000 0.992 315 T CA -0.379 61.781 62.100 0.101 0.000 1.015 315 T CB 1.200 70.088 68.868 0.033 0.000 1.044 315 T HN 0.643 nan 8.240 nan 0.000 0.520 316 C N 1.007 120.039 119.300 -0.447 0.000 2.403 316 C HA 0.001 4.463 4.460 0.003 0.000 0.277 316 C C 3.265 178.218 174.990 -0.062 0.000 1.248 316 C CA 0.740 59.581 59.018 -0.295 0.000 1.762 316 C CB -2.152 25.343 27.740 -0.408 0.000 2.014 316 C HN 1.020 nan 8.230 nan 0.000 0.486 317 A N 1.537 124.308 122.820 -0.081 0.000 1.933 317 A HA -0.186 4.135 4.320 0.003 0.000 0.218 317 A C 1.711 179.262 177.584 -0.055 0.000 1.175 317 A CA 2.189 54.200 52.037 -0.044 0.000 0.628 317 A CB -0.628 18.338 19.000 -0.057 0.000 0.814 317 A HN 0.536 nan 8.150 nan 0.000 0.444 318 D N -0.679 119.704 120.400 -0.029 0.000 2.158 318 D HA -0.139 4.502 4.640 0.003 0.000 0.197 318 D C 1.792 178.065 176.300 -0.045 0.000 0.995 318 D CA 1.615 55.608 54.000 -0.012 0.000 0.846 318 D CB -0.421 40.403 40.800 0.040 0.000 0.941 318 D HN 0.491 nan 8.370 nan 0.000 0.456 319 C N -1.139 118.117 119.300 -0.074 0.000 2.535 319 C HA 0.121 4.582 4.460 0.003 0.000 0.310 319 C C 2.038 176.861 174.990 -0.279 0.000 1.344 319 C CA -0.120 58.789 59.018 -0.181 0.000 1.831 319 C CB -0.447 27.149 27.740 -0.240 0.000 2.284 319 C HN 0.450 nan 8.230 nan 0.000 0.523 320 H N -0.826 118.202 119.070 -0.070 0.000 2.622 320 H HA 0.299 4.856 4.556 0.003 0.000 0.269 320 H C 0.840 176.126 175.328 -0.070 0.000 0.977 320 H CA 0.724 56.739 56.048 -0.055 0.000 1.179 320 H CB 0.309 30.074 29.762 0.006 0.000 1.458 320 H HN 0.445 nan 8.280 nan 0.000 0.531 321 M N 1.110 120.699 119.600 -0.017 0.000 3.181 321 M HA 0.095 4.577 4.480 0.003 0.000 0.422 321 M C 0.262 176.437 176.300 -0.209 0.000 1.481 321 M CA -0.241 54.982 55.300 -0.128 0.000 0.783 321 M CB 1.265 33.790 32.600 -0.123 0.000 1.437 321 M HN -0.052 nan 8.290 nan 0.000 0.505 322 S N -0.315 115.295 115.700 -0.149 0.000 2.584 322 S HA 0.286 4.758 4.470 0.003 0.000 0.270 322 S C -0.338 174.182 174.600 -0.133 0.000 1.346 322 S CA -0.136 57.981 58.200 -0.138 0.000 1.018 322 S CB 0.575 63.751 63.200 -0.040 0.000 0.899 322 S HN 0.314 nan 8.310 nan 0.000 0.542 323 Y N 0.915 121.235 120.300 0.033 0.000 2.511 323 Y HA 0.388 4.940 4.550 0.003 0.000 0.332 323 Y C 1.264 177.191 175.900 0.045 0.000 1.177 323 Y CA 0.552 58.679 58.100 0.046 0.000 1.422 323 Y CB 0.748 39.237 38.460 0.048 0.000 1.271 323 Y HN 0.813 nan 8.280 nan 0.000 0.550 324 T N 3.681 118.370 114.554 0.225 0.000 2.886 324 T HA 0.378 4.730 4.350 0.003 0.000 0.292 324 T C 0.453 175.234 174.700 0.135 0.000 1.012 324 T CA -0.758 61.430 62.100 0.146 0.000 0.982 324 T CB 1.039 69.972 68.868 0.109 0.000 1.018 324 T HN 0.814 nan 8.240 nan 0.000 0.451 325 R N 2.304 122.864 120.500 0.100 0.000 2.334 325 R HA 0.198 4.540 4.340 0.003 0.000 0.212 325 R C 2.201 178.538 176.300 0.063 0.000 0.897 325 R CA 0.364 56.511 56.100 0.079 0.000 1.056 325 R CB 0.007 30.344 30.300 0.062 0.000 1.046 325 R HN 0.711 nan 8.270 nan 0.000 0.513 326 S N 0.914 116.651 115.700 0.062 0.000 2.502 326 S HA -0.226 4.246 4.470 0.003 0.000 0.288 326 S C 0.512 175.135 174.600 0.038 0.000 1.186 326 S CA 1.739 59.967 58.200 0.047 0.000 1.182 326 S CB -0.268 62.959 63.200 0.046 0.000 1.135 326 S HN 0.376 nan 8.310 nan 0.000 0.442 327 D N 0.739 121.165 120.400 0.043 0.000 2.316 327 D HA 0.286 4.928 4.640 0.003 0.000 0.245 327 D C 0.749 177.071 176.300 0.038 0.000 1.171 327 D CA 0.363 54.385 54.000 0.037 0.000 0.856 327 D CB 1.164 41.989 40.800 0.041 0.000 1.090 327 D HN 0.229 nan 8.370 nan 0.000 0.476 328 D N 3.609 124.026 120.400 0.029 0.000 4.286 328 D HA -0.275 4.366 4.640 0.003 0.000 0.203 328 D C 0.470 176.786 176.300 0.027 0.000 1.071 328 D CA 2.113 56.129 54.000 0.027 0.000 2.291 328 D CB -0.621 40.196 40.800 0.030 0.000 1.164 328 D HN 0.573 nan 8.370 nan 0.000 0.407 329 K N -0.272 120.148 120.400 0.033 0.000 2.055 329 K HA 0.083 4.404 4.320 0.003 0.000 0.128 329 K C -0.986 175.636 176.600 0.037 0.000 1.918 329 K CA -0.019 56.288 56.287 0.032 0.000 0.985 329 K CB 0.114 32.629 32.500 0.024 0.000 1.971 329 K HN 0.181 nan 8.250 nan 0.000 0.385 330 K N 2.286 122.715 120.400 0.048 0.000 2.235 330 K HA 0.210 4.531 4.320 0.003 0.000 0.266 330 K C -0.800 175.848 176.600 0.079 0.000 0.980 330 K CA -0.707 55.614 56.287 0.058 0.000 0.849 330 K CB 1.630 34.169 32.500 0.065 0.000 1.098 330 K HN 0.035 nan 8.250 nan 0.000 0.445 331 K N 4.287 124.733 120.400 0.076 0.000 2.312 331 K HA 0.306 4.628 4.320 0.003 0.000 0.287 331 K C -0.184 176.537 176.600 0.200 0.000 1.062 331 K CA -0.448 55.911 56.287 0.120 0.000 0.934 331 K CB 0.211 32.751 32.500 0.068 0.000 1.027 331 K HN 0.571 nan 8.250 nan 0.000 0.478 332 I N -1.105 119.620 120.570 0.258 0.000 2.910 332 I HA 0.400 4.571 4.170 0.003 0.000 0.310 332 I C -0.660 175.653 176.117 0.326 0.000 1.043 332 I CA -1.099 60.379 61.300 0.297 0.000 1.053 332 I CB 2.309 40.420 38.000 0.186 0.000 1.242 332 I HN 0.456 nan 8.210 nan 0.000 0.452 333 S N 2.334 118.160 115.700 0.210 0.000 2.528 333 S HA 0.148 4.620 4.470 0.003 0.000 0.277 333 S C 0.122 174.760 174.600 0.063 0.000 1.297 333 S CA -0.392 57.757 58.200 -0.084 0.000 1.052 333 S CB 0.685 63.773 63.200 -0.186 0.000 0.917 333 S HN 0.719 nan 8.310 nan 0.000 0.492 334 S N 1.970 117.649 115.700 -0.036 0.000 2.537 334 S HA 0.036 4.507 4.470 0.003 0.000 0.286 334 S C 0.068 174.557 174.600 -0.186 0.000 1.299 334 S CA -0.135 58.056 58.200 -0.015 0.000 1.067 334 S CB 0.038 63.233 63.200 -0.007 0.000 0.864 334 S HN 0.724 nan 8.310 nan 0.000 0.494 335 H N 3.166 122.032 119.070 -0.341 0.000 2.488 335 H HA 0.258 4.815 4.556 0.003 0.000 0.294 335 H C -1.030 173.648 175.328 -1.083 0.000 1.088 335 H CA -0.318 55.245 56.048 -0.809 0.000 1.086 335 H CB 0.070 29.533 29.762 -0.497 0.000 1.569 335 H HN 0.637 nan 8.280 nan 0.000 0.548 336 W N 2.186 123.067 121.300 -0.697 0.000 2.316 336 W HA 0.219 4.880 4.660 0.003 0.000 0.339 336 W C -1.181 175.101 176.519 -0.396 0.000 1.002 336 W CA -1.688 55.372 57.345 -0.476 0.000 1.465 336 W CB -0.011 29.307 29.460 -0.237 0.000 1.300 336 W HN 0.202 nan 8.180 nan 0.000 0.378 337 W N 6.759 128.119 121.300 0.101 0.000 2.357 337 W HA 0.423 5.085 4.660 0.002 0.000 0.317 337 W C 0.317 176.718 176.519 -0.197 0.000 1.101 337 W CA -0.388 56.898 57.345 -0.099 0.000 1.380 337 W CB 0.568 29.908 29.460 -0.200 0.000 1.266 337 W HN 0.199 nan 8.180 nan 0.000 0.419 338 T N 0.754 115.274 114.554 -0.057 0.000 2.649 338 T HA 0.157 4.509 4.350 0.003 0.000 0.305 338 T C -0.709 173.942 174.700 -0.081 0.000 1.409 338 T CA -0.449 61.548 62.100 -0.172 0.000 1.021 338 T CB 1.181 69.742 68.868 -0.512 0.000 1.726 338 T HN 0.108 nan 8.240 nan 0.000 0.475 339 S N 1.446 117.063 115.700 -0.138 0.000 2.488 339 S HA 0.337 4.809 4.470 0.003 0.000 0.278 339 S C -1.756 172.710 174.600 -0.223 0.000 1.259 339 S CA -0.986 57.153 58.200 -0.100 0.000 1.061 339 S CB 0.729 63.878 63.200 -0.086 0.000 0.910 339 S HN 0.455 nan 8.310 nan 0.000 0.491 340 P HA -0.024 nan 4.420 nan 0.000 0.228 340 P C 1.002 178.168 177.300 -0.223 0.000 1.151 340 P CA 0.893 63.823 63.100 -0.284 0.000 0.770 340 P CB 0.103 31.595 31.700 -0.346 0.000 0.786 341 M N -1.572 117.912 119.600 -0.193 0.000 2.556 341 M HA 0.045 4.527 4.480 0.003 0.000 0.245 341 M C 1.458 177.685 176.300 -0.121 0.000 1.128 341 M CA 0.839 56.050 55.300 -0.149 0.000 1.069 341 M CB -0.522 32.001 32.600 -0.129 0.000 1.469 341 M HN 0.020 nan 8.290 nan 0.000 0.494 342 K N 0.478 120.786 120.400 -0.154 0.000 2.209 342 K HA -0.116 4.205 4.320 0.003 0.000 0.204 342 K C 0.439 176.988 176.600 -0.085 0.000 1.048 342 K CA 0.680 56.891 56.287 -0.127 0.000 0.940 342 K CB -0.067 32.308 32.500 -0.209 0.000 0.729 342 K HN 0.190 nan 8.250 nan 0.000 0.451 343 D N 0.793 121.131 120.400 -0.102 0.000 2.316 343 D HA 0.045 4.687 4.640 0.003 0.000 0.245 343 D C -1.650 174.631 176.300 -0.031 0.000 1.171 343 D CA -2.504 51.464 54.000 -0.053 0.000 0.856 343 D CB 1.380 42.142 40.800 -0.063 0.000 1.090 343 D HN -0.134 nan 8.370 nan 0.000 0.476 344 P HA -0.153 nan 4.420 nan 0.000 0.218 344 P C 0.419 177.721 177.300 0.003 0.000 1.146 344 P CA 1.116 64.215 63.100 -0.001 0.000 0.813 344 P CB 0.410 32.116 31.700 0.010 0.000 0.778 345 E N -1.367 118.836 120.200 0.006 0.000 2.481 345 E HA 0.166 4.517 4.350 0.003 0.000 0.198 345 E C 0.424 177.032 176.600 0.013 0.000 1.027 345 E CA -0.244 56.165 56.400 0.015 0.000 0.900 345 E CB -0.086 29.628 29.700 0.023 0.000 0.993 345 E HN -0.089 nan 8.360 nan 0.000 0.482 346 M N 0.036 119.632 119.600 -0.007 0.000 2.375 346 M HA -0.313 4.168 4.480 0.003 0.000 0.197 346 M C 0.930 177.233 176.300 0.006 0.000 0.414 346 M CA 0.635 55.925 55.300 -0.016 0.000 0.442 346 M CB -1.674 30.921 32.600 -0.008 0.000 1.527 346 M HN 0.105 nan 8.290 nan 0.000 0.864 347 R N 0.566 121.071 120.500 0.009 0.000 2.153 347 R HA -0.140 4.201 4.340 0.003 0.000 0.252 347 R C 2.217 178.534 176.300 0.029 0.000 1.158 347 R CA 2.424 58.539 56.100 0.026 0.000 0.975 347 R CB -0.247 30.071 30.300 0.030 0.000 0.871 347 R HN 0.668 nan 8.270 nan 0.000 0.450 348 A N -0.474 122.349 122.820 0.004 0.000 1.858 348 A HA -0.192 4.129 4.320 0.003 0.000 0.216 348 A C 2.392 179.994 177.584 0.031 0.000 1.190 348 A CA 1.644 53.680 52.037 -0.001 0.000 0.617 348 A CB -0.954 18.010 19.000 -0.060 0.000 0.827 348 A HN 0.549 nan 8.150 nan 0.000 0.443 349 C N -0.714 118.616 119.300 0.049 0.000 2.425 349 C HA -0.051 4.411 4.460 0.003 0.000 0.277 349 C C 2.567 177.664 174.990 0.178 0.000 1.280 349 C CA 0.907 60.017 59.018 0.153 0.000 1.744 349 C CB -1.440 26.400 27.740 0.166 0.000 1.989 349 C HN 0.543 nan 8.230 nan 0.000 0.491 350 R N 0.809 121.379 120.500 0.117 0.000 2.323 350 R HA -0.028 4.314 4.340 0.003 0.000 0.198 350 R C 2.066 178.407 176.300 0.068 0.000 0.988 350 R CA 0.343 56.508 56.100 0.107 0.000 1.041 350 R CB -0.166 30.186 30.300 0.086 0.000 0.926 350 R HN 0.644 nan 8.270 nan 0.000 0.476 351 Q N -0.360 119.474 119.800 0.057 0.000 2.224 351 Q HA -0.120 4.222 4.340 0.003 0.000 0.203 351 Q C 1.734 177.740 176.000 0.011 0.000 0.970 351 Q CA 1.163 56.992 55.803 0.043 0.000 0.865 351 Q CB 0.059 28.834 28.738 0.061 0.000 0.922 351 Q HN 0.402 nan 8.270 nan 0.000 0.445 352 C N -0.837 118.447 119.300 -0.027 0.000 2.654 352 C HA 0.101 4.563 4.460 0.003 0.000 0.288 352 C C 1.508 176.400 174.990 -0.162 0.000 1.578 352 C CA -0.362 58.571 59.018 -0.142 0.000 1.941 352 C CB -0.818 26.760 27.740 -0.270 0.000 1.856 352 C HN 0.458 nan 8.230 nan 0.000 0.706 353 H N 2.676 121.794 119.070 0.081 0.000 3.792 353 H HA 0.050 4.608 4.556 0.003 0.000 0.216 353 H C 1.652 177.011 175.328 0.051 0.000 1.525 353 H CA 0.730 56.824 56.048 0.076 0.000 1.309 353 H CB -0.383 29.448 29.762 0.116 0.000 1.540 353 H HN 0.614 nan 8.280 nan 0.000 0.711 354 S N 0.302 116.055 115.700 0.088 0.000 2.442 354 S HA -0.182 4.290 4.470 0.003 0.000 0.236 354 S C 1.574 176.203 174.600 0.048 0.000 1.007 354 S CA 1.082 59.319 58.200 0.061 0.000 0.965 354 S CB 0.040 63.261 63.200 0.035 0.000 0.773 354 S HN 0.526 nan 8.310 nan 0.000 0.504 355 D N 0.924 121.349 120.400 0.042 0.000 2.312 355 D HA -0.009 4.633 4.640 0.003 0.000 0.211 355 D C 0.368 176.656 176.300 -0.019 0.000 0.964 355 D CA 0.630 54.634 54.000 0.006 0.000 0.877 355 D CB -0.198 40.597 40.800 -0.009 0.000 0.924 355 D HN 0.201 nan 8.370 nan 0.000 0.515 356 K N 0.919 121.331 120.400 0.019 0.000 2.110 356 K HA 0.296 4.618 4.320 0.003 0.000 0.263 356 K C 0.514 177.148 176.600 0.057 0.000 0.975 356 K CA -0.413 55.867 56.287 -0.011 0.000 0.895 356 K CB 1.357 33.902 32.500 0.074 0.000 1.060 356 K HN 0.229 nan 8.250 nan 0.000 0.448 357 T N -1.182 113.411 114.554 0.066 0.000 2.868 357 T HA 0.198 4.549 4.350 0.003 0.000 0.292 357 T C -1.731 173.042 174.700 0.122 0.000 1.028 357 T CA -1.503 60.649 62.100 0.087 0.000 1.059 357 T CB 0.938 69.854 68.868 0.080 0.000 0.991 357 T HN 0.137 nan 8.240 nan 0.000 0.531 358 P HA -0.076 nan 4.420 nan 0.000 0.215 358 P C 1.048 178.378 177.300 0.050 0.000 1.157 358 P CA 1.040 64.174 63.100 0.057 0.000 0.874 358 P CB 0.008 31.728 31.700 0.035 0.000 0.790 359 D N -2.239 118.196 120.400 0.058 0.000 2.178 359 D HA -0.173 4.469 4.640 0.003 0.000 0.202 359 D C 1.842 178.173 176.300 0.051 0.000 0.974 359 D CA 0.922 54.948 54.000 0.043 0.000 0.841 359 D CB -0.898 39.928 40.800 0.044 0.000 0.953 359 D HN 0.201 nan 8.370 nan 0.000 0.478 360 Y N 1.387 121.685 120.300 -0.003 0.000 2.097 360 Y HA -0.200 4.351 4.550 0.003 0.000 0.282 360 Y C 2.141 178.031 175.900 -0.017 0.000 1.152 360 Y CA 1.477 59.572 58.100 -0.008 0.000 1.136 360 Y CB -0.471 37.983 38.460 -0.010 0.000 0.975 360 Y HN -0.092 nan 8.280 nan 0.000 0.498 361 L N 0.295 121.542 121.223 0.040 0.000 2.012 361 L HA -0.295 4.047 4.340 0.003 0.000 0.210 361 L C 2.549 179.332 176.870 -0.146 0.000 1.073 361 L CA 1.925 56.726 54.840 -0.065 0.000 0.748 361 L CB -0.632 41.439 42.059 0.020 0.000 0.891 361 L HN 0.194 nan 8.230 nan 0.000 0.431 362 K N -0.151 120.189 120.400 -0.099 0.000 2.063 362 K HA -0.206 4.116 4.320 0.003 0.000 0.208 362 K C 2.390 178.933 176.600 -0.096 0.000 1.048 362 K CA 1.865 58.096 56.287 -0.094 0.000 0.928 362 K CB -0.290 32.177 32.500 -0.055 0.000 0.713 362 K HN 0.417 nan 8.250 nan 0.000 0.442 363 S N 0.889 116.509 115.700 -0.133 0.000 2.382 363 S HA -0.112 4.359 4.470 0.003 0.000 0.228 363 S C 1.954 176.487 174.600 -0.112 0.000 1.027 363 S CA 0.748 58.880 58.200 -0.113 0.000 0.991 363 S CB -0.095 63.020 63.200 -0.142 0.000 0.823 363 S HN 0.152 nan 8.310 nan 0.000 0.469 364 R N 0.943 121.287 120.500 -0.260 0.000 2.115 364 R HA 0.205 4.547 4.340 0.003 0.000 0.226 364 R C 2.360 178.701 176.300 0.068 0.000 1.100 364 R CA 0.930 56.926 56.100 -0.172 0.000 0.980 364 R CB -1.655 28.463 30.300 -0.303 0.000 0.875 364 R HN 0.475 nan 8.270 nan 0.000 0.445 365 V N 1.352 121.282 119.914 0.028 0.000 2.358 365 V HA -0.167 3.955 4.120 0.003 0.000 0.246 365 V C 2.426 178.591 176.094 0.118 0.000 1.047 365 V CA 1.358 63.698 62.300 0.066 0.000 1.035 365 V CB -0.440 31.252 31.823 -0.219 0.000 0.658 365 V HN 0.160 nan 8.190 nan 0.000 0.452 366 L N -1.373 119.907 121.223 0.095 0.000 2.046 366 L HA -0.173 4.169 4.340 0.003 0.000 0.208 366 L C 2.363 179.320 176.870 0.144 0.000 1.077 366 L CA 1.691 56.610 54.840 0.131 0.000 0.747 366 L CB -0.647 41.475 42.059 0.106 0.000 0.896 366 L HN 0.289 nan 8.230 nan 0.000 0.432 367 F N 0.919 120.878 119.950 0.015 0.000 2.063 367 F HA -0.394 4.135 4.527 0.003 0.000 0.298 367 F C 2.501 178.316 175.800 0.026 0.000 1.105 367 F CA 2.458 60.467 58.000 0.014 0.000 1.215 367 F CB -0.256 38.741 39.000 -0.005 0.000 0.972 367 F HN -0.005 nan 8.300 nan 0.000 0.483 368 T N -0.650 114.037 114.554 0.222 0.000 2.770 368 T HA -0.168 4.184 4.350 0.003 0.000 0.263 368 T C 1.837 176.541 174.700 0.007 0.000 1.039 368 T CA 1.415 63.590 62.100 0.125 0.000 1.142 368 T CB -0.250 68.743 68.868 0.207 0.000 0.868 368 T HN 0.350 nan 8.240 nan 0.000 0.435 369 Q N 0.613 120.410 119.800 -0.005 0.000 2.084 369 Q HA -0.079 4.262 4.340 0.003 0.000 0.202 369 Q C 2.406 178.200 176.000 -0.344 0.000 0.978 369 Q CA 1.192 56.870 55.803 -0.208 0.000 0.844 369 Q CB -0.113 28.490 28.738 -0.225 0.000 0.898 369 Q HN 0.391 nan 8.270 nan 0.000 0.426 370 K N 0.905 121.230 120.400 -0.124 0.000 2.026 370 K HA -0.177 4.145 4.320 0.003 0.000 0.208 370 K C 2.067 178.634 176.600 -0.056 0.000 1.048 370 K CA 1.180 57.453 56.287 -0.022 0.000 0.929 370 K CB 0.059 32.591 32.500 0.053 0.000 0.713 370 K HN 0.058 nan 8.250 nan 0.000 0.439 371 R N -0.237 120.198 120.500 -0.108 0.000 2.083 371 R HA -0.106 4.236 4.340 0.003 0.000 0.237 371 R C 2.399 178.661 176.300 -0.064 0.000 1.137 371 R CA 2.156 58.193 56.100 -0.105 0.000 0.951 371 R CB -0.559 29.647 30.300 -0.156 0.000 0.851 371 R HN 0.279 nan 8.270 nan 0.000 0.434 372 T N 0.716 115.234 114.554 -0.061 0.000 2.708 372 T HA -0.156 4.195 4.350 0.003 0.000 0.266 372 T C 1.434 176.124 174.700 -0.017 0.000 1.037 372 T CA 1.292 63.374 62.100 -0.030 0.000 1.146 372 T CB -0.324 68.535 68.868 -0.015 0.000 0.865 372 T HN 0.147 nan 8.240 nan 0.000 0.435 373 F N 2.149 121.966 119.950 -0.222 0.000 2.146 373 F HA -0.073 4.456 4.527 0.003 0.000 0.298 373 F C 1.948 177.695 175.800 -0.088 0.000 1.096 373 F CA 1.125 59.013 58.000 -0.188 0.000 1.275 373 F CB -0.306 38.474 39.000 -0.367 0.000 1.008 373 F HN 0.028 nan 8.300 nan 0.000 0.480 374 D N 0.416 120.830 120.400 0.023 0.000 2.104 374 D HA -0.212 4.430 4.640 0.003 0.000 0.194 374 D C 2.520 178.759 176.300 -0.101 0.000 0.994 374 D CA 1.333 55.316 54.000 -0.029 0.000 0.830 374 D CB -0.672 40.136 40.800 0.013 0.000 0.959 374 D HN 0.304 nan 8.370 nan 0.000 0.452 375 L N 0.158 121.331 121.223 -0.083 0.000 2.046 375 L HA -0.171 4.171 4.340 0.003 0.000 0.208 375 L C 2.349 179.151 176.870 -0.112 0.000 1.077 375 L CA 0.614 55.406 54.840 -0.080 0.000 0.747 375 L CB -0.172 41.858 42.059 -0.050 0.000 0.896 375 L HN 0.087 nan 8.230 nan 0.000 0.432 376 L N -0.128 121.007 121.223 -0.146 0.000 2.012 376 L HA -0.266 4.076 4.340 0.003 0.000 0.210 376 L C 2.292 178.990 176.870 -0.286 0.000 1.073 376 L CA 1.831 56.565 54.840 -0.177 0.000 0.748 376 L CB -0.509 41.434 42.059 -0.193 0.000 0.891 376 L HN 0.155 nan 8.230 nan 0.000 0.431 377 L N -0.814 120.194 121.223 -0.358 0.000 2.042 377 L HA -0.220 4.122 4.340 0.003 0.000 0.210 377 L C 2.673 179.421 176.870 -0.203 0.000 1.076 377 L CA 1.227 55.880 54.840 -0.312 0.000 0.749 377 L CB -0.938 40.943 42.059 -0.297 0.000 0.893 377 L HN 0.427 nan 8.230 nan 0.000 0.432 378 A N 0.086 122.812 122.820 -0.158 0.000 1.877 378 A HA -0.206 4.116 4.320 0.003 0.000 0.216 378 A C 2.515 180.017 177.584 -0.137 0.000 1.186 378 A CA 1.830 53.798 52.037 -0.116 0.000 0.620 378 A CB -0.768 18.181 19.000 -0.086 0.000 0.822 378 A HN 0.411 nan 8.150 nan 0.000 0.443 379 A N -0.944 121.785 122.820 -0.151 0.000 2.019 379 A HA -0.194 4.127 4.320 0.003 0.000 0.219 379 A C 2.100 179.514 177.584 -0.284 0.000 1.164 379 A CA 1.667 53.621 52.037 -0.139 0.000 0.644 379 A CB -0.467 18.506 19.000 -0.045 0.000 0.805 379 A HN 0.696 nan 8.150 nan 0.000 0.449 380 Q N -0.668 118.860 119.800 -0.454 0.000 2.096 380 Q HA -0.120 4.222 4.340 0.003 0.000 0.197 380 Q C 1.922 177.679 176.000 -0.405 0.000 0.964 380 Q CA 1.161 56.577 55.803 -0.645 0.000 0.838 380 Q CB -0.159 28.156 28.738 -0.705 0.000 0.906 380 Q HN 0.732 nan 8.270 nan 0.000 0.444 381 E N 0.345 120.390 120.200 -0.258 0.000 2.049 381 E HA -0.224 4.128 4.350 0.003 0.000 0.198 381 E C 2.145 178.614 176.600 -0.220 0.000 1.007 381 E CA 1.644 57.909 56.400 -0.225 0.000 0.809 381 E CB -0.258 29.399 29.700 -0.071 0.000 0.749 381 E HN 0.162 nan 8.360 nan 0.000 0.450 382 V N 0.572 120.399 119.914 -0.145 0.000 2.379 382 V HA -0.223 3.899 4.120 0.003 0.000 0.245 382 V C 2.432 178.492 176.094 -0.056 0.000 1.044 382 V CA 2.177 64.426 62.300 -0.086 0.000 1.036 382 V CB -0.029 31.759 31.823 -0.058 0.000 0.664 382 V HN 0.216 nan 8.190 nan 0.000 0.453 383 S N -0.549 115.127 115.700 -0.040 0.000 2.372 383 S HA -0.220 4.252 4.470 0.003 0.000 0.227 383 S C 1.912 176.583 174.600 0.118 0.000 1.044 383 S CA 2.280 60.531 58.200 0.084 0.000 1.050 383 S CB -0.406 62.928 63.200 0.224 0.000 0.901 383 S HN 0.511 nan 8.310 nan 0.000 0.447 384 V N 1.501 121.383 119.914 -0.054 0.000 2.343 384 V HA -0.150 3.972 4.120 0.003 0.000 0.247 384 V C 2.480 178.605 176.094 0.052 0.000 1.051 384 V CA 2.140 64.406 62.300 -0.056 0.000 1.036 384 V CB -0.630 30.805 31.823 -0.648 0.000 0.654 384 V HN 0.478 nan 8.190 nan 0.000 0.451 385 K N 0.076 120.453 120.400 -0.037 0.000 2.026 385 K HA -0.172 4.150 4.320 0.003 0.000 0.208 385 K C 2.276 178.901 176.600 0.042 0.000 1.048 385 K CA 1.468 57.759 56.287 0.007 0.000 0.929 385 K CB -0.372 32.113 32.500 -0.025 0.000 0.713 385 K HN 0.424 nan 8.250 nan 0.000 0.439 386 A N 1.273 124.097 122.820 0.008 0.000 1.873 386 A HA -0.243 4.079 4.320 0.003 0.000 0.218 386 A C 1.967 179.518 177.584 -0.054 0.000 1.193 386 A CA 1.778 53.788 52.037 -0.044 0.000 0.629 386 A CB -1.087 17.855 19.000 -0.096 0.000 0.826 386 A HN 0.430 nan 8.150 nan 0.000 0.447 387 H N -1.093 117.955 119.070 -0.036 0.000 2.353 387 H HA -0.160 4.397 4.556 0.003 0.000 0.298 387 H C 2.210 177.524 175.328 -0.023 0.000 1.103 387 H CA 2.111 58.090 56.048 -0.116 0.000 1.293 387 H CB -0.094 29.550 29.762 -0.197 0.000 1.372 387 H HN 0.669 nan 8.280 nan 0.000 0.501 388 E N 0.764 121.129 120.200 0.274 0.000 2.072 388 E HA -0.061 4.291 4.350 0.003 0.000 0.191 388 E C 2.377 179.059 176.600 0.136 0.000 0.985 388 E CA 1.122 57.697 56.400 0.291 0.000 0.801 388 E CB -0.204 29.692 29.700 0.326 0.000 0.750 388 E HN 0.365 nan 8.360 nan 0.000 0.452 389 A N 0.151 123.014 122.820 0.072 0.000 1.865 389 A HA -0.191 4.131 4.320 0.003 0.000 0.217 389 A C 2.503 180.082 177.584 -0.009 0.000 1.191 389 A CA 1.962 54.010 52.037 0.018 0.000 0.623 389 A CB -0.984 18.008 19.000 -0.013 0.000 0.826 389 A HN 0.206 nan 8.150 nan 0.000 0.444 390 V N 0.076 119.967 119.914 -0.038 0.000 2.427 390 V HA -0.235 3.886 4.120 0.003 0.000 0.248 390 V C 2.649 178.720 176.094 -0.038 0.000 1.051 390 V CA 2.174 64.434 62.300 -0.067 0.000 1.048 390 V CB -0.857 30.895 31.823 -0.118 0.000 0.666 390 V HN 0.657 nan 8.190 nan 0.000 0.456 391 R N -0.092 120.387 120.500 -0.035 0.000 2.091 391 R HA -0.158 4.183 4.340 0.003 0.000 0.238 391 R C 2.296 178.630 176.300 0.056 0.000 1.136 391 R CA 1.714 57.789 56.100 -0.042 0.000 0.959 391 R CB -0.304 29.946 30.300 -0.084 0.000 0.856 391 R HN 0.445 nan 8.270 nan 0.000 0.437 392 L N 0.225 121.500 121.223 0.086 0.000 2.017 392 L HA -0.129 4.213 4.340 0.003 0.000 0.208 392 L C 2.731 179.686 176.870 0.141 0.000 1.073 392 L CA 1.422 56.336 54.840 0.122 0.000 0.745 392 L CB -0.510 41.610 42.059 0.101 0.000 0.894 392 L HN 0.306 nan 8.230 nan 0.000 0.432 393 A N -0.203 122.670 122.820 0.088 0.000 2.019 393 A HA -0.241 4.081 4.320 0.003 0.000 0.219 393 A C 2.035 179.785 177.584 0.276 0.000 1.164 393 A CA 2.028 54.145 52.037 0.133 0.000 0.644 393 A CB -0.662 18.351 19.000 0.021 0.000 0.805 393 A HN 0.455 nan 8.150 nan 0.000 0.449 394 N N 0.010 118.820 118.700 0.183 0.000 2.270 394 N HA -0.095 4.647 4.740 0.003 0.000 0.181 394 N C 1.186 176.817 175.510 0.201 0.000 1.016 394 N CA 1.468 54.640 53.050 0.203 0.000 0.870 394 N CB -0.129 38.413 38.487 0.092 0.000 0.979 394 N HN 0.645 nan 8.380 nan 0.000 0.431 395 E N -1.512 118.800 120.200 0.187 0.000 2.501 395 E HA -0.017 4.335 4.350 0.003 0.000 0.200 395 E C -0.708 175.985 176.600 0.155 0.000 1.016 395 E CA -0.401 56.092 56.400 0.154 0.000 0.921 395 E CB 0.194 29.989 29.700 0.158 0.000 1.034 395 E HN 0.328 nan 8.360 nan 0.000 0.468 396 Y N 1.676 122.009 120.300 0.056 0.000 2.526 396 Y HA -0.031 4.520 4.550 0.003 0.000 0.330 396 Y C 1.139 177.026 175.900 -0.022 0.000 1.156 396 Y CA 0.462 58.579 58.100 0.028 0.000 1.419 396 Y CB 0.864 39.352 38.460 0.047 0.000 1.250 396 Y HN -0.161 nan 8.280 nan 0.000 0.540 397 Q N 3.450 122.850 119.800 -0.667 0.000 2.317 397 Q HA 0.296 4.638 4.340 0.003 0.000 0.220 397 Q C 0.702 176.304 176.000 -0.664 0.000 0.873 397 Q CA 0.418 55.922 55.803 -0.499 0.000 0.936 397 Q CB 0.534 29.109 28.738 -0.272 0.000 1.105 397 Q HN 0.942 nan 8.270 nan 0.000 0.520 398 G N -0.439 107.551 108.800 -1.351 0.000 2.510 398 G HA2 0.527 4.489 3.960 0.003 0.000 0.280 398 G HA3 0.527 4.489 3.960 0.003 0.000 0.280 398 G C -0.796 173.930 174.900 -0.290 0.000 1.386 398 G CA -0.266 44.395 45.100 -0.731 0.000 1.047 398 G HN 0.283 nan 8.290 nan 0.000 0.527 399 A N -0.035 122.801 122.820 0.027 0.000 2.444 399 A HA 0.419 4.741 4.320 0.003 0.000 0.273 399 A C 0.545 178.250 177.584 0.200 0.000 1.136 399 A CA 0.005 52.091 52.037 0.082 0.000 0.799 399 A CB -0.122 18.919 19.000 0.069 0.000 1.081 399 A HN 0.498 nan 8.150 nan 0.000 0.509 400 K N 2.177 122.640 120.400 0.105 0.000 2.118 400 K HA 0.533 4.855 4.320 0.003 0.000 0.267 400 K C 0.419 177.076 176.600 0.096 0.000 0.991 400 K CA -0.257 56.097 56.287 0.112 0.000 0.916 400 K CB 1.420 33.861 32.500 -0.098 0.000 1.041 400 K HN 0.762 nan 8.250 nan 0.000 0.455 401 A N 1.433 124.323 122.820 0.116 0.000 2.507 401 A HA 0.188 4.510 4.320 0.003 0.000 0.235 401 A C 1.358 178.998 177.584 0.093 0.000 1.070 401 A CA 0.624 52.710 52.037 0.082 0.000 0.768 401 A CB 0.091 19.120 19.000 0.048 0.000 1.011 401 A HN 0.920 nan 8.150 nan 0.000 0.502 402 A N 1.941 124.797 122.820 0.060 0.000 1.948 402 A HA 0.036 4.358 4.320 0.003 0.000 0.220 402 A C 1.898 179.519 177.584 0.063 0.000 1.177 402 A CA 2.094 54.162 52.037 0.053 0.000 0.636 402 A CB -0.863 18.157 19.000 0.033 0.000 0.815 402 A HN 1.603 nan 8.150 nan 0.000 0.449 403 G N -2.752 106.080 108.800 0.054 0.000 3.314 403 G HA2 0.162 4.124 3.960 0.003 0.000 0.238 403 G HA3 0.162 4.124 3.960 0.003 0.000 0.238 403 G C 0.887 175.816 174.900 0.048 0.000 1.184 403 G CA 0.422 45.544 45.100 0.036 0.000 0.806 403 G HN 0.523 nan 8.290 nan 0.000 0.536 404 Y N 1.539 121.828 120.300 -0.018 0.000 2.096 404 Y HA -0.337 4.215 4.550 0.003 0.000 0.276 404 Y C 2.158 178.047 175.900 -0.018 0.000 1.209 404 Y CA 2.458 60.547 58.100 -0.018 0.000 1.137 404 Y CB 0.142 38.605 38.460 0.005 0.000 0.956 404 Y HN 0.273 nan 8.280 nan 0.000 0.506 405 D N -0.043 120.386 120.400 0.049 0.000 2.084 405 D HA -0.177 4.465 4.640 0.003 0.000 0.194 405 D C 1.878 178.112 176.300 -0.110 0.000 0.990 405 D CA 1.665 55.645 54.000 -0.033 0.000 0.826 405 D CB -0.526 40.311 40.800 0.062 0.000 0.971 405 D HN 0.467 nan 8.370 nan 0.000 0.453 406 D N 0.473 120.827 120.400 -0.077 0.000 2.097 406 D HA -0.098 4.544 4.640 0.003 0.000 0.195 406 D C 2.463 178.687 176.300 -0.127 0.000 0.989 406 D CA 0.403 54.348 54.000 -0.093 0.000 0.827 406 D CB -0.271 40.488 40.800 -0.069 0.000 0.966 406 D HN 0.210 nan 8.370 nan 0.000 0.456 407 L N 0.333 121.472 121.223 -0.140 0.000 1.990 407 L HA -0.206 4.136 4.340 0.003 0.000 0.213 407 L C 2.615 179.357 176.870 -0.214 0.000 1.072 407 L CA 0.921 55.662 54.840 -0.165 0.000 0.755 407 L CB -0.423 41.537 42.059 -0.165 0.000 0.889 407 L HN 0.053 nan 8.230 nan 0.000 0.432 408 M N -0.691 118.714 119.600 -0.324 0.000 2.202 408 M HA -0.202 4.279 4.480 0.003 0.000 0.262 408 M C 2.274 178.481 176.300 -0.155 0.000 1.063 408 M CA 1.782 56.888 55.300 -0.323 0.000 1.097 408 M CB -0.900 31.390 32.600 -0.517 0.000 1.382 408 M HN 0.251 nan 8.290 nan 0.000 0.413 409 I N -0.305 120.191 120.570 -0.122 0.000 2.233 409 I HA -0.307 3.865 4.170 0.003 0.000 0.243 409 I C 2.409 178.463 176.117 -0.105 0.000 1.093 409 I CA 1.111 62.370 61.300 -0.068 0.000 1.380 409 I CB -0.248 37.669 38.000 -0.138 0.000 1.067 409 I HN 0.335 nan 8.210 nan 0.000 0.413 410 Q N 0.380 120.097 119.800 -0.138 0.000 2.181 410 Q HA -0.202 4.140 4.340 0.003 0.000 0.205 410 Q C 2.343 178.282 176.000 -0.102 0.000 0.980 410 Q CA 1.703 57.426 55.803 -0.134 0.000 0.862 410 Q CB -0.259 28.406 28.738 -0.122 0.000 0.905 410 Q HN 0.592 nan 8.270 nan 0.000 0.429 411 A N 1.054 123.814 122.820 -0.100 0.000 1.872 411 A HA -0.148 4.174 4.320 0.003 0.000 0.214 411 A C 1.972 179.510 177.584 -0.075 0.000 1.187 411 A CA 1.047 53.025 52.037 -0.098 0.000 0.614 411 A CB -0.304 18.619 19.000 -0.128 0.000 0.826 411 A HN 0.177 nan 8.150 nan 0.000 0.442 412 R N -0.612 119.874 120.500 -0.025 0.000 2.096 412 R HA -0.175 4.167 4.340 0.003 0.000 0.235 412 R C 2.229 178.591 176.300 0.103 0.000 1.127 412 R CA 1.600 57.713 56.100 0.022 0.000 0.968 412 R CB -0.242 30.124 30.300 0.110 0.000 0.861 412 R HN 0.693 nan 8.270 nan 0.000 0.440 413 E N 0.569 120.868 120.200 0.165 0.000 2.110 413 E HA -0.176 4.175 4.350 0.003 0.000 0.193 413 E C 1.798 178.389 176.600 -0.015 0.000 0.988 413 E CA 1.399 57.880 56.400 0.135 0.000 0.804 413 E CB 0.040 29.697 29.700 -0.072 0.000 0.745 413 E HN 0.091 nan 8.360 nan 0.000 0.458 414 M N -0.171 119.378 119.600 -0.085 0.000 2.236 414 M HA -0.047 4.435 4.480 0.003 0.000 0.266 414 M C 2.266 178.508 176.300 -0.097 0.000 1.070 414 M CA 0.727 55.947 55.300 -0.133 0.000 1.137 414 M CB -0.627 31.921 32.600 -0.086 0.000 1.378 414 M HN 0.112 nan 8.290 nan 0.000 0.426 415 V N 0.521 120.362 119.914 -0.122 0.000 2.282 415 V HA -0.320 3.802 4.120 0.003 0.000 0.249 415 V C 2.613 178.624 176.094 -0.139 0.000 1.057 415 V CA 2.173 64.348 62.300 -0.209 0.000 1.032 415 V CB -0.875 30.712 31.823 -0.393 0.000 0.645 415 V HN 0.475 nan 8.190 nan 0.000 0.447 416 R N 0.234 120.678 120.500 -0.094 0.000 2.082 416 R HA -0.249 4.092 4.340 0.003 0.000 0.234 416 R C 2.479 178.814 176.300 0.059 0.000 1.136 416 R CA 2.419 58.511 56.100 -0.013 0.000 0.935 416 R CB -0.364 29.973 30.300 0.061 0.000 0.842 416 R HN 0.457 nan 8.270 nan 0.000 0.430 417 K N -0.731 119.616 120.400 -0.088 0.000 2.026 417 K HA -0.102 4.220 4.320 0.003 0.000 0.208 417 K C 2.035 178.623 176.600 -0.020 0.000 1.048 417 K CA 1.636 57.679 56.287 -0.407 0.000 0.929 417 K CB -0.433 31.420 32.500 -1.078 0.000 0.713 417 K HN 0.414 nan 8.250 nan 0.000 0.439 418 G N 0.708 109.548 108.800 0.066 0.000 2.442 418 G HA2 -0.329 3.633 3.960 0.003 0.000 0.219 418 G HA3 -0.329 3.633 3.960 0.003 0.000 0.219 418 G C 1.381 176.450 174.900 0.281 0.000 1.141 418 G CA 0.973 46.233 45.100 0.267 0.000 0.763 418 G HN 0.437 nan 8.290 nan 0.000 0.554 419 Q N -0.868 119.022 119.800 0.150 0.000 2.049 419 Q HA -0.001 4.340 4.340 0.003 0.000 0.198 419 Q C 2.163 177.934 176.000 -0.382 0.000 0.971 419 Q CA 0.929 56.669 55.803 -0.104 0.000 0.833 419 Q CB -0.318 28.471 28.738 0.085 0.000 0.896 419 Q HN 0.446 nan 8.270 nan 0.000 0.434 420 F N -0.128 119.759 119.950 -0.106 0.000 2.154 420 F HA -0.258 4.270 4.527 0.003 0.000 0.301 420 F C 1.358 177.190 175.800 0.053 0.000 1.087 420 F CA 1.268 59.262 58.000 -0.010 0.000 1.274 420 F CB -0.068 39.062 39.000 0.216 0.000 1.009 420 F HN 0.127 nan 8.300 nan 0.000 0.485 421 F N 0.757 120.701 119.950 -0.010 0.000 2.113 421 F HA -0.211 4.317 4.527 0.003 0.000 0.297 421 F C 2.441 178.254 175.800 0.022 0.000 1.103 421 F CA 1.797 59.803 58.000 0.008 0.000 1.248 421 F CB -1.376 37.723 39.000 0.165 0.000 0.999 421 F HN 0.283 nan 8.300 nan 0.000 0.475 422 W N 0.159 121.597 121.300 0.230 0.000 2.388 422 W HA -0.161 4.501 4.660 0.003 0.000 0.294 422 W C 1.531 178.124 176.519 0.123 0.000 1.212 422 W CA 1.065 58.495 57.345 0.140 0.000 1.271 422 W CB -1.198 28.325 29.460 0.105 0.000 1.126 422 W HN 0.053 nan 8.180 nan 0.000 0.535 423 D N 0.747 120.840 120.400 -0.511 0.000 2.149 423 D HA -0.258 4.384 4.640 0.003 0.000 0.198 423 D C 1.948 178.180 176.300 -0.113 0.000 0.990 423 D CA 1.480 55.186 54.000 -0.491 0.000 0.839 423 D CB -0.901 39.470 40.800 -0.716 0.000 0.948 423 D HN 0.258 nan 8.370 nan 0.000 0.460 424 Y N 0.011 120.079 120.300 -0.386 0.000 2.193 424 Y HA -0.236 4.316 4.550 0.003 0.000 0.285 424 Y C 1.991 177.841 175.900 -0.083 0.000 1.166 424 Y CA 1.454 59.342 58.100 -0.354 0.000 1.181 424 Y CB 0.114 38.233 38.460 -0.569 0.000 0.976 424 Y HN -0.089 nan 8.280 nan 0.000 0.520 425 V N -1.570 118.492 119.914 0.246 0.000 2.575 425 V HA -0.154 3.968 4.120 0.003 0.000 0.242 425 V C 2.416 178.655 176.094 0.241 0.000 1.045 425 V CA 1.379 63.829 62.300 0.249 0.000 1.065 425 V CB -0.511 31.459 31.823 0.245 0.000 0.717 425 V HN 0.430 nan 8.190 nan 0.000 0.467 426 S N 1.106 117.011 115.700 0.341 0.000 2.353 426 S HA -0.212 4.260 4.470 0.003 0.000 0.222 426 S C 2.118 176.953 174.600 0.391 0.000 1.035 426 S CA 1.944 60.393 58.200 0.416 0.000 1.025 426 S CB -0.404 63.198 63.200 0.669 0.000 0.902 426 S HN 0.585 nan 8.310 nan 0.000 0.440 427 A N 1.080 124.106 122.820 0.343 0.000 2.019 427 A HA 0.046 4.368 4.320 0.003 0.000 0.219 427 A C 1.271 179.007 177.584 0.253 0.000 1.164 427 A CA 0.771 52.996 52.037 0.315 0.000 0.644 427 A CB -0.503 18.611 19.000 0.190 0.000 0.805 427 A HN 0.626 nan 8.150 nan 0.000 0.449 428 E N 0.605 120.908 120.200 0.172 0.000 2.384 428 E HA 0.029 4.381 4.350 0.003 0.000 0.266 428 E C -0.113 176.591 176.600 0.174 0.000 1.012 428 E CA -0.165 56.324 56.400 0.148 0.000 0.901 428 E CB 0.259 30.007 29.700 0.081 0.000 0.967 428 E HN 0.399 nan 8.360 nan 0.000 0.435 429 N N 1.375 120.177 118.700 0.171 0.000 2.353 429 N HA -0.070 4.672 4.740 0.003 0.000 0.185 429 N C 1.150 176.692 175.510 0.055 0.000 1.098 429 N CA 0.444 53.580 53.050 0.143 0.000 0.872 429 N CB 0.323 38.912 38.487 0.171 0.000 0.970 429 N HN 0.367 nan 8.380 nan 0.000 0.467 430 S N -0.306 115.352 115.700 -0.069 0.000 2.593 430 S HA 0.051 4.523 4.470 0.003 0.000 0.217 430 S C 0.947 175.524 174.600 -0.038 0.000 0.966 430 S CA -0.193 57.885 58.200 -0.203 0.000 0.914 430 S CB -0.029 62.657 63.200 -0.857 0.000 0.776 430 S HN -0.017 nan 8.310 nan 0.000 0.523 431 V N 1.006 120.932 119.914 0.020 0.000 5.487 431 V HA -0.194 3.927 4.120 0.003 0.000 0.302 431 V C 1.588 177.692 176.094 0.018 0.000 0.511 431 V CA 0.703 63.014 62.300 0.018 0.000 0.684 431 V CB -2.777 28.988 31.823 -0.098 0.000 0.458 431 V HN 1.177 nan 8.190 nan 0.000 1.195 432 G N -0.780 108.052 108.800 0.053 0.000 2.268 432 G HA2 -0.410 3.551 3.960 0.003 0.000 0.240 432 G HA3 -0.410 3.551 3.960 0.003 0.000 0.240 432 G C 0.409 175.368 174.900 0.100 0.000 1.010 432 G CA 0.585 45.728 45.100 0.071 0.000 0.618 432 G HN 1.277 nan 8.290 nan 0.000 0.516 433 F N 1.602 121.534 119.950 -0.029 0.000 2.161 433 F HA -0.002 4.527 4.527 0.003 0.000 0.300 433 F C 2.425 178.315 175.800 0.150 0.000 1.089 433 F CA 2.631 60.651 58.000 0.033 0.000 1.282 433 F CB -0.327 38.678 39.000 0.009 0.000 1.010 433 F HN 0.458 nan 8.300 nan 0.000 0.485 434 H N -1.669 117.452 119.070 0.084 0.000 2.387 434 H HA -0.099 4.459 4.556 0.003 0.000 0.299 434 H C 0.450 175.738 175.328 -0.066 0.000 1.090 434 H CA 1.014 57.085 56.048 0.038 0.000 1.332 434 H CB -0.029 29.856 29.762 0.204 0.000 1.386 434 H HN 0.056 nan 8.280 nan 0.000 0.516 435 N N -0.679 118.067 118.700 0.076 0.000 2.707 435 N HA 0.076 4.818 4.740 0.003 0.000 0.249 435 N C -2.379 173.134 175.510 0.005 0.000 1.299 435 N CA -1.713 51.340 53.050 0.005 0.000 0.769 435 N CB 0.885 39.388 38.487 0.027 0.000 1.236 435 N HN -0.082 nan 8.380 nan 0.000 0.524 436 P HA -0.157 nan 4.420 nan 0.000 0.214 436 P C 1.057 178.367 177.300 0.016 0.000 1.169 436 P CA 1.792 64.899 63.100 0.011 0.000 0.908 436 P CB 0.319 32.025 31.700 0.010 0.000 0.791 437 A N -0.719 122.100 122.820 -0.001 0.000 1.930 437 A HA -0.181 4.141 4.320 0.003 0.000 0.217 437 A C 2.288 179.874 177.584 0.003 0.000 1.175 437 A CA 1.485 53.523 52.037 0.001 0.000 0.627 437 A CB -1.073 17.920 19.000 -0.012 0.000 0.815 437 A HN 0.074 nan 8.150 nan 0.000 0.443 438 K N -0.317 120.084 120.400 0.002 0.000 2.057 438 K HA -0.102 4.220 4.320 0.003 0.000 0.207 438 K C 2.277 178.890 176.600 0.022 0.000 1.049 438 K CA 1.119 57.408 56.287 0.003 0.000 0.931 438 K CB -0.288 32.217 32.500 0.009 0.000 0.714 438 K HN 0.410 nan 8.250 nan 0.000 0.440 439 A N 1.397 124.248 122.820 0.051 0.000 1.845 439 A HA -0.160 4.162 4.320 0.003 0.000 0.215 439 A C 2.172 179.789 177.584 0.056 0.000 1.195 439 A CA 1.365 53.448 52.037 0.076 0.000 0.616 439 A CB -0.732 18.318 19.000 0.084 0.000 0.832 439 A HN 0.250 nan 8.150 nan 0.000 0.443 440 L N -0.527 120.718 121.223 0.036 0.000 2.046 440 L HA -0.192 4.150 4.340 0.003 0.000 0.208 440 L C 2.450 179.330 176.870 0.017 0.000 1.077 440 L CA 1.745 56.597 54.840 0.021 0.000 0.747 440 L CB -0.656 41.409 42.059 0.010 0.000 0.896 440 L HN 0.556 nan 8.230 nan 0.000 0.432 441 D N -0.409 120.000 120.400 0.015 0.000 2.123 441 D HA -0.201 4.441 4.640 0.003 0.000 0.196 441 D C 1.951 178.272 176.300 0.035 0.000 0.992 441 D CA 1.955 55.962 54.000 0.012 0.000 0.833 441 D CB 0.075 40.882 40.800 0.011 0.000 0.954 441 D HN 0.131 nan 8.370 nan 0.000 0.455 442 T N -0.014 114.572 114.554 0.054 0.000 2.777 442 T HA -0.052 4.300 4.350 0.003 0.000 0.266 442 T C 2.027 176.829 174.700 0.171 0.000 1.040 442 T CA 0.786 62.959 62.100 0.123 0.000 1.141 442 T CB -0.281 68.575 68.868 -0.021 0.000 0.868 442 T HN 0.161 nan 8.240 nan 0.000 0.444 443 L N 0.705 121.991 121.223 0.105 0.000 2.083 443 L HA -0.086 4.256 4.340 0.003 0.000 0.209 443 L C 3.006 179.895 176.870 0.031 0.000 1.083 443 L CA 1.164 56.063 54.840 0.100 0.000 0.752 443 L CB -0.605 41.494 42.059 0.066 0.000 0.899 443 L HN 0.252 nan 8.230 nan 0.000 0.433 444 A N -0.635 122.176 122.820 -0.014 0.000 1.930 444 A HA -0.222 4.099 4.320 0.003 0.000 0.217 444 A C 2.204 179.677 177.584 -0.184 0.000 1.175 444 A CA 1.358 53.347 52.037 -0.079 0.000 0.627 444 A CB -0.341 18.617 19.000 -0.070 0.000 0.815 444 A HN 0.483 nan 8.150 nan 0.000 0.443 445 Q N -0.796 118.875 119.800 -0.215 0.000 2.083 445 Q HA -0.114 4.227 4.340 0.003 0.000 0.198 445 Q C 2.417 177.932 176.000 -0.808 0.000 0.969 445 Q CA 1.347 56.796 55.803 -0.589 0.000 0.838 445 Q CB -0.297 28.157 28.738 -0.473 0.000 0.900 445 Q HN 0.673 nan 8.270 nan 0.000 0.436 446 S N 1.064 116.622 115.700 -0.237 0.000 2.368 446 S HA -0.346 4.126 4.470 0.003 0.000 0.226 446 S C 2.011 176.566 174.600 -0.074 0.000 1.044 446 S CA 2.060 60.263 58.200 0.005 0.000 1.062 446 S CB -0.177 63.190 63.200 0.278 0.000 0.931 446 S HN 0.389 nan 8.310 nan 0.000 0.440 447 Q N 0.301 120.040 119.800 -0.101 0.000 2.045 447 Q HA -0.222 4.119 4.340 0.003 0.000 0.206 447 Q C 2.352 178.265 176.000 -0.145 0.000 0.991 447 Q CA 2.332 58.077 55.803 -0.095 0.000 0.851 447 Q CB -0.313 28.368 28.738 -0.094 0.000 0.911 447 Q HN 0.727 nan 8.270 nan 0.000 0.418 448 Q N -0.819 118.812 119.800 -0.282 0.000 2.096 448 Q HA -0.170 4.172 4.340 0.003 0.000 0.204 448 Q C 1.902 177.816 176.000 -0.142 0.000 0.982 448 Q CA 1.820 57.464 55.803 -0.265 0.000 0.850 448 Q CB -0.191 28.298 28.738 -0.414 0.000 0.901 448 Q HN 0.461 nan 8.270 nan 0.000 0.422 449 F N 0.130 119.996 119.950 -0.141 0.000 2.060 449 F HA -0.213 4.316 4.527 0.003 0.000 0.295 449 F C 2.661 178.396 175.800 -0.108 0.000 1.120 449 F CA 0.532 58.435 58.000 -0.161 0.000 1.205 449 F CB -0.331 38.519 39.000 -0.250 0.000 0.986 449 F HN -0.030 nan 8.300 nan 0.000 0.470 450 S N -0.210 115.552 115.700 0.104 0.000 2.380 450 S HA -0.326 4.145 4.470 0.003 0.000 0.229 450 S C 1.828 176.429 174.600 0.002 0.000 1.043 450 S CA 1.785 60.010 58.200 0.042 0.000 1.038 450 S CB -0.488 62.742 63.200 0.050 0.000 0.872 450 S HN 0.308 nan 8.310 nan 0.000 0.456 451 Q N 1.681 121.478 119.800 -0.005 0.000 2.083 451 Q HA 0.014 4.356 4.340 0.003 0.000 0.198 451 Q C 1.951 177.946 176.000 -0.009 0.000 0.969 451 Q CA 1.684 57.478 55.803 -0.015 0.000 0.838 451 Q CB -0.340 28.382 28.738 -0.028 0.000 0.900 451 Q HN 0.505 nan 8.270 nan 0.000 0.436 452 K N -0.540 119.862 120.400 0.004 0.000 2.063 452 K HA -0.160 4.162 4.320 0.003 0.000 0.208 452 K C 1.859 178.446 176.600 -0.022 0.000 1.048 452 K CA 1.332 57.620 56.287 0.003 0.000 0.928 452 K CB -0.394 32.124 32.500 0.030 0.000 0.713 452 K HN 0.265 nan 8.250 nan 0.000 0.442 453 A N 1.398 124.200 122.820 -0.030 0.000 1.873 453 A HA -0.211 4.111 4.320 0.003 0.000 0.218 453 A C 2.097 179.643 177.584 -0.064 0.000 1.193 453 A CA 2.051 54.051 52.037 -0.062 0.000 0.629 453 A CB -0.815 18.136 19.000 -0.082 0.000 0.826 453 A HN 0.379 nan 8.150 nan 0.000 0.447 454 I N 0.026 120.569 120.570 -0.045 0.000 2.151 454 I HA -0.305 3.867 4.170 0.003 0.000 0.243 454 I C 1.940 178.036 176.117 -0.034 0.000 1.080 454 I CA 1.765 63.044 61.300 -0.036 0.000 1.339 454 I CB -0.732 37.258 38.000 -0.016 0.000 1.039 454 I HN 0.258 nan 8.210 nan 0.000 0.409 455 D N 0.930 121.320 120.400 -0.017 0.000 2.149 455 D HA -0.142 4.500 4.640 0.003 0.000 0.198 455 D C 2.326 178.597 176.300 -0.049 0.000 0.990 455 D CA 1.335 55.338 54.000 0.004 0.000 0.839 455 D CB -0.263 40.548 40.800 0.018 0.000 0.948 455 D HN 0.351 nan 8.370 nan 0.000 0.460 456 L N 0.415 121.593 121.223 -0.074 0.000 2.095 456 L HA -0.010 4.332 4.340 0.003 0.000 0.204 456 L C 2.506 179.279 176.870 -0.162 0.000 1.080 456 L CA 0.873 55.646 54.840 -0.111 0.000 0.759 456 L CB -0.363 41.635 42.059 -0.102 0.000 0.914 456 L HN -0.054 nan 8.230 nan 0.000 0.439 457 A N -0.295 122.436 122.820 -0.148 0.000 2.019 457 A HA -0.187 4.135 4.320 0.003 0.000 0.219 457 A C 2.324 179.780 177.584 -0.214 0.000 1.164 457 A CA 1.501 53.441 52.037 -0.162 0.000 0.644 457 A CB -0.376 18.555 19.000 -0.115 0.000 0.805 457 A HN 0.333 nan 8.150 nan 0.000 0.449 458 M N -1.515 117.945 119.600 -0.233 0.000 2.193 458 M HA -0.084 4.397 4.480 0.003 0.000 0.265 458 M C 2.184 177.997 176.300 -0.811 0.000 1.071 458 M CA 1.523 56.582 55.300 -0.402 0.000 1.140 458 M CB -0.453 32.043 32.600 -0.173 0.000 1.369 458 M HN 0.623 nan 8.290 nan 0.000 0.423 459 E N 0.829 120.680 120.200 -0.582 0.000 2.051 459 E HA -0.178 4.174 4.350 0.003 0.000 0.192 459 E C 1.913 178.296 176.600 -0.363 0.000 0.991 459 E CA 1.379 57.461 56.400 -0.529 0.000 0.799 459 E CB 0.059 29.638 29.700 -0.201 0.000 0.748 459 E HN 0.448 nan 8.360 nan 0.000 0.449 460 A N 0.249 122.920 122.820 -0.248 0.000 2.070 460 A HA -0.124 4.198 4.320 0.003 0.000 0.220 460 A C 2.084 179.658 177.584 -0.018 0.000 1.159 460 A CA 1.819 53.799 52.037 -0.094 0.000 0.656 460 A CB -0.493 18.415 19.000 -0.153 0.000 0.800 460 A HN 0.415 nan 8.150 nan 0.000 0.453 461 T N -3.705 110.702 114.554 -0.245 0.000 3.214 461 T HA 0.318 4.670 4.350 0.003 0.000 0.264 461 T C 0.325 174.805 174.700 -0.367 0.000 1.012 461 T CA 0.226 62.069 62.100 -0.428 0.000 0.901 461 T CB -0.217 68.115 68.868 -0.894 0.000 1.070 461 T HN 0.526 nan 8.240 nan 0.000 0.561 462 Q N 0.350 119.991 119.800 -0.265 0.000 2.407 462 Q HA -0.301 4.040 4.340 0.003 0.000 0.277 462 Q C -0.571 175.440 176.000 0.019 0.000 1.161 462 Q CA 0.908 56.648 55.803 -0.105 0.000 0.924 462 Q CB -2.173 26.601 28.738 0.059 0.000 1.318 462 Q HN 0.897 nan 8.270 nan 0.000 0.513 463 Y N -5.161 115.078 120.300 -0.102 0.000 4.879 463 Y HA -0.278 4.274 4.550 0.003 0.000 0.247 463 Y C 1.526 177.373 175.900 -0.089 0.000 0.985 463 Y CA 0.581 58.629 58.100 -0.087 0.000 2.000 463 Y CB -1.913 36.522 38.460 -0.041 0.000 1.519 463 Y HN 0.405 nan 8.280 nan 0.000 0.613 464 G N 0.771 109.517 108.800 -0.089 0.000 2.776 464 G HA2 0.034 3.995 3.960 0.003 0.000 0.209 464 G HA3 0.034 3.995 3.960 0.003 0.000 0.209 464 G C 1.300 176.182 174.900 -0.029 0.000 1.145 464 G CA 0.949 46.049 45.100 -0.001 0.000 0.791 464 G HN 0.750 nan 8.290 nan 0.000 0.530 465 I N -2.928 117.557 120.570 -0.142 0.000 3.645 465 I HA 0.341 4.513 4.170 0.003 0.000 0.300 465 I C 2.371 178.498 176.117 0.017 0.000 1.260 465 I CA 0.448 61.715 61.300 -0.055 0.000 1.365 465 I CB -0.189 37.745 38.000 -0.111 0.000 1.077 465 I HN -0.064 nan 8.210 nan 0.000 0.439 466 G N 3.649 112.473 108.800 0.039 0.000 2.574 466 G HA2 -0.387 3.575 3.960 0.003 0.000 0.220 466 G HA3 -0.387 3.575 3.960 0.003 0.000 0.220 466 G C 1.658 176.589 174.900 0.051 0.000 1.173 466 G CA 1.741 46.879 45.100 0.063 0.000 0.772 466 G HN 0.707 nan 8.290 nan 0.000 0.585 467 K N -0.122 120.312 120.400 0.056 0.000 2.293 467 K HA -0.121 4.201 4.320 0.003 0.000 0.204 467 K C 0.960 177.589 176.600 0.048 0.000 1.045 467 K CA 1.740 58.058 56.287 0.051 0.000 0.933 467 K CB -0.113 32.422 32.500 0.059 0.000 0.736 467 K HN 0.207 nan 8.250 nan 0.000 0.463 468 D N 0.423 120.856 120.400 0.055 0.000 2.342 468 D HA 0.124 4.765 4.640 0.003 0.000 0.221 468 D C 0.551 176.881 176.300 0.049 0.000 1.101 468 D CA 0.296 54.330 54.000 0.057 0.000 0.837 468 D CB 0.452 41.298 40.800 0.077 0.000 0.938 468 D HN 0.240 nan 8.370 nan 0.000 0.508 469 L N -0.077 121.170 121.223 0.040 0.000 3.289 469 L HA 0.175 4.517 4.340 0.003 0.000 0.291 469 L C 1.615 178.499 176.870 0.023 0.000 1.279 469 L CA 0.023 54.883 54.840 0.034 0.000 1.025 469 L CB 0.889 42.968 42.059 0.034 0.000 1.413 469 L HN -0.216 nan 8.230 nan 0.000 0.593 470 S N -0.167 115.545 115.700 0.021 0.000 2.356 470 S HA 0.116 4.588 4.470 0.003 0.000 0.219 470 S C 1.408 176.012 174.600 0.007 0.000 1.036 470 S CA 0.953 59.161 58.200 0.014 0.000 0.965 470 S CB 0.150 63.358 63.200 0.014 0.000 0.864 470 S HN 0.551 nan 8.310 nan 0.000 0.471 471 G N 0.979 109.783 108.800 0.006 0.000 2.580 471 G HA2 0.184 4.146 3.960 0.003 0.000 0.225 471 G HA3 0.184 4.146 3.960 0.003 0.000 0.225 471 G C -0.505 174.395 174.900 -0.000 0.000 1.521 471 G CA -0.279 44.822 45.100 0.001 0.000 1.068 471 G HN 0.377 nan 8.290 nan 0.000 0.564 472 D N -1.189 119.210 120.400 -0.002 0.000 2.350 472 D HA 0.078 4.720 4.640 0.003 0.000 0.249 472 D C 1.301 177.605 176.300 0.008 0.000 1.119 472 D CA -0.534 53.467 54.000 0.001 0.000 0.886 472 D CB 1.086 41.885 40.800 -0.001 0.000 1.195 472 D HN 0.081 nan 8.370 nan 0.000 0.437 473 I N 3.428 124.008 120.570 0.017 0.000 2.567 473 I HA -0.138 4.034 4.170 0.003 0.000 0.257 473 I C 1.738 177.899 176.117 0.074 0.000 1.184 473 I CA 1.389 62.704 61.300 0.025 0.000 1.451 473 I CB -0.006 37.993 38.000 -0.003 0.000 1.089 473 I HN 0.426 nan 8.210 nan 0.000 0.441 474 K N -0.512 119.935 120.400 0.079 0.000 2.365 474 K HA -0.044 4.278 4.320 0.003 0.000 0.199 474 K C 1.708 178.301 176.600 -0.011 0.000 1.045 474 K CA 1.563 57.881 56.287 0.051 0.000 0.962 474 K CB -0.136 32.359 32.500 -0.009 0.000 0.759 474 K HN 0.537 nan 8.250 nan 0.000 0.469 475 T N -1.777 112.768 114.554 -0.015 0.000 3.057 475 T HA 0.143 4.495 4.350 0.003 0.000 0.254 475 T C 1.760 176.431 174.700 -0.049 0.000 1.094 475 T CA 0.147 62.225 62.100 -0.037 0.000 1.088 475 T CB -0.049 68.801 68.868 -0.030 0.000 0.934 475 T HN 0.000 nan 8.240 nan 0.000 0.497 476 I N 1.055 121.604 120.570 -0.035 0.000 2.296 476 I HA 0.102 4.274 4.170 0.003 0.000 0.242 476 I C 0.349 176.407 176.117 -0.099 0.000 1.087 476 I CA 0.520 61.794 61.300 -0.043 0.000 1.393 476 I CB 0.221 38.216 38.000 -0.009 0.000 1.093 476 I HN 0.023 nan 8.210 nan 0.000 0.421 477 V N 2.822 122.675 119.914 -0.102 0.000 2.250 477 V HA 0.316 4.438 4.120 0.003 0.000 0.268 477 V C -2.484 173.582 176.094 -0.046 0.000 1.043 477 V CA -1.624 60.543 62.300 -0.222 0.000 0.814 477 V CB 0.185 31.776 31.823 -0.388 0.000 1.072 477 V HN 0.013 nan 8.190 nan 0.000 0.451 478 P HA 0.200 nan 4.420 nan 0.000 0.268 478 P C -2.605 174.686 177.300 -0.016 0.000 1.205 478 P CA -1.168 61.904 63.100 -0.046 0.000 0.771 478 P CB -0.072 31.574 31.700 -0.091 0.000 0.858 479 P HA 0.068 nan 4.420 nan 0.000 0.264 479 P C -0.274 176.948 177.300 -0.130 0.000 1.193 479 P CA 0.487 63.369 63.100 -0.363 0.000 0.763 479 P CB 0.066 31.457 31.700 -0.514 0.000 0.810 480 I N 4.178 124.688 120.570 -0.100 0.000 2.347 480 I HA -0.009 4.162 4.170 0.003 0.000 0.294 480 I C 1.537 177.701 176.117 0.078 0.000 1.090 480 I CA -0.031 61.255 61.300 -0.023 0.000 1.314 480 I CB 0.450 38.432 38.000 -0.030 0.000 1.423 480 I HN 0.366 nan 8.210 nan 0.000 0.503 481 L N 7.098 128.383 121.223 0.104 0.000 2.102 481 L HA 0.195 4.537 4.340 0.003 0.000 0.202 481 L C 0.714 177.688 176.870 0.175 0.000 1.076 481 L CA 1.593 56.502 54.840 0.115 0.000 0.761 481 L CB -0.134 41.979 42.059 0.089 0.000 0.921 481 L HN 0.370 nan 8.230 nan 0.000 0.444 482 K N 0.322 120.869 120.400 0.245 0.000 2.182 482 K HA 0.569 4.891 4.320 0.003 0.000 0.262 482 K C -1.219 175.601 176.600 0.367 0.000 0.957 482 K CA -0.580 55.864 56.287 0.261 0.000 0.842 482 K CB 1.839 34.487 32.500 0.247 0.000 1.099 482 K HN 0.050 nan 8.250 nan 0.000 0.438 483 M N 2.908 122.655 119.600 0.246 0.000 2.394 483 M HA 0.163 4.645 4.480 0.003 0.000 0.246 483 M C -2.405 174.023 176.300 0.214 0.000 0.967 483 M CA -0.458 54.990 55.300 0.248 0.000 0.835 483 M CB 0.971 33.749 32.600 0.297 0.000 2.169 483 M HN 0.714 nan 8.290 nan 0.000 0.479 484 N N 2.153 120.950 118.700 0.160 0.000 2.972 484 N HA 0.611 5.352 4.740 0.003 0.000 0.262 484 N C -0.410 175.085 175.510 -0.026 0.000 1.478 484 N CA -0.969 52.173 53.050 0.153 0.000 0.841 484 N CB 1.063 39.571 38.487 0.035 0.000 1.512 484 N HN 0.623 nan 8.380 nan 0.000 0.548 485 R N -0.572 119.732 120.500 -0.325 0.000 2.115 485 R HA -0.061 4.281 4.340 0.003 0.000 0.230 485 R C 1.515 177.494 176.300 -0.535 0.000 1.111 485 R CA 1.364 57.130 56.100 -0.557 0.000 0.976 485 R CB -0.186 29.761 30.300 -0.589 0.000 0.870 485 R HN 0.652 nan 8.270 nan 0.000 0.445 486 K N 1.150 121.255 120.400 -0.491 0.000 2.025 486 K HA -0.088 4.234 4.320 0.003 0.000 0.207 486 K C 1.864 178.274 176.600 -0.317 0.000 1.049 486 K CA 1.147 57.141 56.287 -0.489 0.000 0.933 486 K CB -0.082 32.260 32.500 -0.263 0.000 0.714 486 K HN 0.068 nan 8.250 nan 0.000 0.438 487 L N 0.704 121.754 121.223 -0.288 0.000 2.141 487 L HA -0.137 4.205 4.340 0.003 0.000 0.209 487 L C 2.655 179.422 176.870 -0.172 0.000 1.094 487 L CA 1.195 55.813 54.840 -0.370 0.000 0.763 487 L CB -0.405 41.207 42.059 -0.746 0.000 0.908 487 L HN 0.415 nan 8.230 nan 0.000 0.437 488 Q N -0.005 119.734 119.800 -0.102 0.000 2.508 488 Q HA -0.196 4.145 4.340 0.003 0.000 0.214 488 Q C 1.872 177.845 176.000 -0.045 0.000 0.979 488 Q CA 0.811 56.603 55.803 -0.018 0.000 0.911 488 Q CB 0.160 28.910 28.738 0.020 0.000 0.969 488 Q HN 0.586 nan 8.270 nan 0.000 0.504 489 Q N -0.229 119.509 119.800 -0.104 0.000 2.398 489 Q HA -0.037 4.305 4.340 0.003 0.000 0.204 489 Q C -0.188 175.793 176.000 -0.033 0.000 0.932 489 Q CA 0.212 55.960 55.803 -0.091 0.000 0.916 489 Q CB 0.388 29.033 28.738 -0.155 0.000 1.024 489 Q HN 0.166 nan 8.270 nan 0.000 0.504 490 D N 1.060 121.461 120.400 0.001 0.000 2.313 490 D HA 0.057 4.699 4.640 0.003 0.000 0.239 490 D C -1.722 174.643 176.300 0.108 0.000 1.142 490 D CA -2.382 51.649 54.000 0.052 0.000 0.847 490 D CB 1.383 42.218 40.800 0.060 0.000 1.082 490 D HN -0.111 nan 8.370 nan 0.000 0.480 491 P HA -0.091 nan 4.420 nan 0.000 0.221 491 P C 0.844 178.199 177.300 0.093 0.000 1.150 491 P CA 0.624 63.768 63.100 0.073 0.000 0.800 491 P CB 0.621 32.348 31.700 0.046 0.000 0.787 492 E N -0.208 120.056 120.200 0.107 0.000 2.031 492 E HA -0.156 4.196 4.350 0.003 0.000 0.193 492 E C 1.868 178.565 176.600 0.161 0.000 0.994 492 E CA 0.901 57.370 56.400 0.115 0.000 0.800 492 E CB -1.359 28.405 29.700 0.106 0.000 0.752 492 E HN 0.277 nan 8.360 nan 0.000 0.447 493 F N 0.971 120.963 119.950 0.070 0.000 2.202 493 F HA -0.165 4.364 4.527 0.003 0.000 0.301 493 F C 1.944 177.849 175.800 0.175 0.000 1.082 493 F CA 1.123 59.189 58.000 0.110 0.000 1.313 493 F CB -0.018 39.017 39.000 0.058 0.000 1.024 493 F HN -0.056 nan 8.300 nan 0.000 0.495 494 M N 0.248 119.896 119.600 0.080 0.000 2.686 494 M HA -0.077 4.404 4.480 0.003 0.000 0.246 494 M C 1.250 177.640 176.300 0.151 0.000 1.096 494 M CA 1.138 56.450 55.300 0.020 0.000 1.076 494 M CB -0.938 31.684 32.600 0.037 0.000 1.504 494 M HN 0.179 nan 8.290 nan 0.000 0.524 495 K N -1.194 119.265 120.400 0.099 0.000 2.387 495 K HA 0.110 4.432 4.320 0.003 0.000 0.198 495 K C 1.435 178.060 176.600 0.041 0.000 1.022 495 K CA 0.141 56.476 56.287 0.079 0.000 1.128 495 K CB 0.250 32.780 32.500 0.050 0.000 0.853 495 K HN 0.086 nan 8.250 nan 0.000 0.523 496 T N 0.044 114.617 114.554 0.032 0.000 3.067 496 T HA -0.053 4.299 4.350 0.003 0.000 0.261 496 T C -0.161 174.426 174.700 -0.189 0.000 1.110 496 T CA 0.877 62.934 62.100 -0.072 0.000 1.113 496 T CB -0.041 68.741 68.868 -0.144 0.000 0.917 496 T HN 0.218 nan 8.240 nan 0.000 0.499 497 H N 0.151 118.934 119.070 -0.479 0.000 2.865 497 H HA 0.313 4.871 4.556 0.003 0.000 0.362 497 H C 0.614 175.744 175.328 -0.331 0.000 1.114 497 H CA -0.531 55.135 56.048 -0.637 0.000 1.208 497 H CB 1.676 30.626 29.762 -1.353 0.000 1.727 497 H HN -0.119 nan 8.280 nan 0.000 0.534 498 K N 2.718 122.916 120.400 -0.336 0.000 2.107 498 K HA -0.188 4.133 4.320 0.003 0.000 0.211 498 K C 0.993 177.833 176.600 0.400 0.000 1.049 498 K CA 2.096 58.394 56.287 0.018 0.000 0.927 498 K CB 0.053 32.547 32.500 -0.010 0.000 0.714 498 K HN 0.441 nan 8.250 nan 0.000 0.452 499 W N -0.325 121.194 121.300 0.366 0.000 2.595 499 W HA 0.002 4.664 4.660 0.003 0.000 0.257 499 W C 1.363 178.151 176.519 0.450 0.000 1.267 499 W CA 0.136 57.765 57.345 0.473 0.000 1.300 499 W CB -0.360 29.337 29.460 0.394 0.000 1.120 499 W HN 0.042 nan 8.180 nan 0.000 0.618 500 F N 0.930 121.112 119.950 0.387 0.000 2.604 500 F HA -0.123 4.406 4.527 0.003 0.000 0.298 500 F C 2.306 178.148 175.800 0.070 0.000 1.131 500 F CA 0.810 58.918 58.000 0.179 0.000 1.457 500 F CB -1.454 37.586 39.000 0.066 0.000 1.095 500 F HN 0.199 nan 8.300 nan 0.000 0.574 501 Q N -1.268 118.610 119.800 0.129 0.000 2.488 501 Q HA -0.145 4.196 4.340 0.003 0.000 0.211 501 Q C 0.638 176.474 176.000 -0.273 0.000 0.967 501 Q CA 1.326 57.044 55.803 -0.142 0.000 0.926 501 Q CB -0.596 27.964 28.738 -0.297 0.000 0.992 501 Q HN 0.451 nan 8.270 nan 0.000 0.506 502 Y N 0.390 120.775 120.300 0.141 0.000 2.458 502 Y HA 0.368 4.920 4.550 0.003 0.000 0.256 502 Y C 0.145 176.088 175.900 0.072 0.000 1.159 502 Y CA -0.523 57.622 58.100 0.076 0.000 1.261 502 Y CB 0.767 39.237 38.460 0.017 0.000 1.119 502 Y HN 0.009 nan 8.280 nan 0.000 0.524 503 L N 1.162 122.501 121.223 0.193 0.000 2.342 503 L HA 0.527 4.869 4.340 0.003 0.000 0.271 503 L C -2.447 174.476 176.870 0.088 0.000 1.008 503 L CA -2.306 52.614 54.840 0.134 0.000 0.818 503 L CB 1.493 43.626 42.059 0.123 0.000 1.296 503 L HN -0.164 nan 8.230 nan 0.000 0.427 504 P HA 0.177 nan 4.420 nan 0.000 0.276 504 P C -0.908 176.415 177.300 0.039 0.000 1.244 504 P CA -0.478 62.654 63.100 0.053 0.000 0.801 504 P CB 0.796 32.527 31.700 0.052 0.000 1.006 505 V N 3.125 123.056 119.914 0.029 0.000 2.427 505 V HA 0.100 4.222 4.120 0.003 0.000 0.268 505 V C 0.715 176.813 176.094 0.007 0.000 1.046 505 V CA -0.358 61.952 62.300 0.018 0.000 0.970 505 V CB -0.154 31.681 31.823 0.021 0.000 1.001 505 V HN 0.384 nan 8.190 nan 0.000 0.476 506 L N 7.970 129.188 121.223 -0.009 0.000 2.456 506 L HA 0.262 4.604 4.340 0.003 0.000 0.272 506 L C -1.679 175.169 176.870 -0.037 0.000 1.189 506 L CA -1.472 53.352 54.840 -0.028 0.000 0.846 506 L CB 0.751 42.770 42.059 -0.067 0.000 1.111 506 L HN 0.440 nan 8.230 nan 0.000 0.475 507 P HA -0.035 nan 4.420 nan 0.000 0.265 507 P C -0.704 176.572 177.300 -0.040 0.000 1.193 507 P CA -0.156 62.931 63.100 -0.022 0.000 0.765 507 P CB 0.471 32.166 31.700 -0.009 0.000 0.823 508 K N 2.111 122.491 120.400 -0.033 0.000 2.453 508 K HA 0.338 4.660 4.320 0.003 0.000 0.280 508 K C -0.472 176.115 176.600 -0.023 0.000 1.045 508 K CA 0.065 56.329 56.287 -0.038 0.000 1.059 508 K CB -0.152 32.333 32.500 -0.024 0.000 0.901 508 K HN 0.609 nan 8.250 nan 0.000 0.475 509 A N 4.254 127.061 122.820 -0.022 0.000 2.572 509 A HA 0.337 4.659 4.320 0.003 0.000 0.295 509 A C -1.483 176.158 177.584 0.095 0.000 1.072 509 A CA -0.974 51.082 52.037 0.031 0.000 0.691 509 A CB 1.264 20.294 19.000 0.049 0.000 1.291 509 A HN 0.720 nan 8.150 nan 0.000 0.404 510 D N 0.756 121.214 120.400 0.096 0.000 2.283 510 D HA 0.278 4.919 4.640 0.003 0.000 0.248 510 D C 0.014 176.396 176.300 0.138 0.000 1.072 510 D CA 0.164 54.230 54.000 0.108 0.000 0.929 510 D CB 1.242 42.056 40.800 0.024 0.000 1.182 510 D HN 0.596 nan 8.370 nan 0.000 0.433 511 Q N 1.214 121.051 119.800 0.061 0.000 2.271 511 Q HA 0.074 4.416 4.340 0.003 0.000 0.273 511 Q C 0.342 176.207 176.000 -0.224 0.000 1.051 511 Q CA -0.164 55.477 55.803 -0.271 0.000 0.901 511 Q CB 0.835 29.384 28.738 -0.316 0.000 1.174 511 Q HN 0.237 nan 8.270 nan 0.000 0.385 512 V N 4.389 124.146 119.914 -0.262 0.000 2.492 512 V HA 0.015 4.137 4.120 0.003 0.000 0.241 512 V C -0.104 175.737 176.094 -0.422 0.000 1.041 512 V CA 0.622 62.740 62.300 -0.304 0.000 1.057 512 V CB 0.014 31.691 31.823 -0.245 0.000 0.711 512 V HN 0.696 nan 8.190 nan 0.000 0.468 513 W N 0.218 121.390 121.300 -0.213 0.000 2.529 513 W HA 0.535 5.197 4.660 0.003 0.000 0.321 513 W C -0.778 175.613 176.519 -0.212 0.000 1.047 513 W CA -0.433 56.808 57.345 -0.172 0.000 1.216 513 W CB 1.171 30.540 29.460 -0.151 0.000 1.357 513 W HN -0.056 nan 8.180 nan 0.000 0.489 514 D N 2.444 122.893 120.400 0.082 0.000 2.462 514 D HA 0.421 5.063 4.640 0.003 0.000 0.249 514 D C 0.895 177.196 176.300 0.001 0.000 1.117 514 D CA 0.709 54.695 54.000 -0.024 0.000 0.900 514 D CB 0.307 41.083 40.800 -0.039 0.000 1.039 514 D HN 0.573 nan 8.370 nan 0.000 0.516 515 G N 3.805 112.533 108.800 -0.120 0.000 2.675 515 G HA2 -0.388 3.574 3.960 0.003 0.000 0.312 515 G HA3 -0.388 3.574 3.960 0.003 0.000 0.312 515 G C 0.830 175.810 174.900 0.133 0.000 1.186 515 G CA 0.533 45.600 45.100 -0.055 0.000 0.965 515 G HN 0.529 nan 8.290 nan 0.000 0.548 516 Q N 0.483 120.406 119.800 0.204 0.000 2.247 516 Q HA 0.236 4.578 4.340 0.003 0.000 0.211 516 Q C 0.756 176.977 176.000 0.368 0.000 0.861 516 Q CA 0.029 55.999 55.803 0.279 0.000 0.949 516 Q CB 0.537 29.414 28.738 0.231 0.000 1.115 516 Q HN 0.453 nan 8.270 nan 0.000 0.507 517 K N 1.286 121.850 120.400 0.274 0.000 2.201 517 K HA 0.251 4.572 4.320 0.003 0.000 0.278 517 K C -0.402 176.217 176.600 0.032 0.000 1.027 517 K CA -0.331 56.047 56.287 0.151 0.000 0.909 517 K CB 1.090 33.630 32.500 0.067 0.000 1.062 517 K HN -0.061 nan 8.250 nan 0.000 0.465 518 R N 3.993 124.363 120.500 -0.217 0.000 2.441 518 R HA 0.314 4.656 4.340 0.003 0.000 0.284 518 R C -0.612 175.487 176.300 -0.334 0.000 1.070 518 R CA -0.271 55.469 56.100 -0.601 0.000 1.047 518 R CB 0.469 30.343 30.300 -0.710 0.000 1.016 518 R HN 0.515 nan 8.270 nan 0.000 0.477 519 L N 0.000 121.013 121.223 -0.349 0.000 2.949 519 L HA 0.000 4.342 4.340 0.003 0.000 0.249 519 L CA 0.000 54.713 54.840 -0.211 0.000 0.813 519 L CB 0.000 41.959 42.059 -0.166 0.000 0.961 519 L HN 0.000 nan 8.230 nan 0.000 0.502