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 3hwk_1_A DATA FIRST_RESID 27 DATA SEQUENCE DIKKGLAGVV VDTTAISKVV PQTNSLTYRG YPVQDLAARC SFEQVAFLLW DATA SEQUENCE RGELPTDAEL ALFSQRERAS RRVDRSMLSL LAKLPDNCHP MDVVRTAISY DATA SEQUENCE LGAEDPDEDD AAANRAKAMR MMAVLPTIVA IDMRRRRGLP PIAPHSGLGY DATA SEQUENCE AQNFLHMCFG EVPETAVVSA FEQSMILYAE HGFNASTFAA RVVTSTQSDI DATA SEQUENCE YSAVTGAIGA LKGRLHGGAN EAVMHDMIEI GDPANAREWL RAKLARKEKI DATA SEQUENCE MGFGHRVYRH GDSRVPTMKR ALERVGTVRD GQRWLDIYQV LAAEMASATG DATA SEQUENCE ILPNLDFPTG PAYYLMGFDI ASFTPIFVMS RITGWTAHIM EQATANALIR DATA SEQUENCE PLSAYCGHEQ RVLPGT 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 27 D HA 0.000 nan 4.640 nan 0.000 0.175 27 D C 0.000 176.304 176.300 0.006 0.000 2.045 27 D CA 0.000 54.004 54.000 0.006 0.000 0.868 27 D CB 0.000 40.803 40.800 0.005 0.000 0.688 28 I N 3.630 124.202 120.570 0.005 0.000 2.301 28 I HA 0.241 4.410 4.170 -0.001 0.000 0.292 28 I C 0.503 176.621 176.117 0.002 0.000 1.046 28 I CA -0.622 60.681 61.300 0.005 0.000 1.282 28 I CB 0.938 38.941 38.000 0.004 0.000 1.409 28 I HN 0.064 nan 8.210 nan 0.000 0.484 29 K N 5.722 126.124 120.400 0.004 0.000 2.480 29 K HA 0.103 4.423 4.320 -0.001 0.000 0.241 29 K C 0.016 176.614 176.600 -0.003 0.000 1.261 29 K CA -0.494 55.792 56.287 -0.002 0.000 1.193 29 K CB -0.464 32.036 32.500 -0.001 0.000 1.598 29 K HN 0.279 nan 8.250 nan 0.000 0.278 30 K N 0.347 120.745 120.400 -0.005 0.000 2.453 30 K HA 0.083 4.402 4.320 -0.001 0.000 0.280 30 K C 0.992 177.585 176.600 -0.012 0.000 1.045 30 K CA 1.071 57.355 56.287 -0.005 0.000 1.059 30 K CB -0.135 32.361 32.500 -0.007 0.000 0.901 30 K HN 0.660 nan 8.250 nan 0.000 0.475 31 G N 4.024 112.819 108.800 -0.009 0.000 2.155 31 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.257 31 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.257 31 G C 0.338 175.212 174.900 -0.043 0.000 0.983 31 G CA 0.134 45.222 45.100 -0.019 0.000 0.676 31 G HN 0.832 nan 8.290 nan 0.000 0.528 32 L N -2.727 118.473 121.223 -0.038 0.000 3.839 32 L HA -0.235 4.105 4.340 -0.001 0.000 0.416 32 L C 1.455 178.281 176.870 -0.072 0.000 1.195 32 L CA 0.393 55.195 54.840 -0.064 0.000 0.946 32 L CB -2.104 39.881 42.059 -0.124 0.000 1.891 32 L HN 1.465 nan 8.230 nan 0.000 0.963 33 A N 0.413 123.202 122.820 -0.052 0.000 2.522 33 A HA 0.438 4.758 4.320 -0.001 0.000 0.256 33 A C 1.604 179.163 177.584 -0.042 0.000 1.086 33 A CA 0.940 52.948 52.037 -0.048 0.000 0.763 33 A CB 0.203 19.182 19.000 -0.035 0.000 1.024 33 A HN 1.374 nan 8.150 nan 0.000 0.502 34 G N 1.433 110.204 108.800 -0.049 0.000 2.184 34 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.264 34 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.264 34 G C 0.211 175.087 174.900 -0.039 0.000 0.975 34 G CA 0.267 45.343 45.100 -0.041 0.000 0.642 34 G HN 1.414 nan 8.290 nan 0.000 0.536 35 V N 1.275 121.161 119.914 -0.047 0.000 2.406 35 V HA 0.476 4.595 4.120 -0.001 0.000 0.272 35 V C 0.822 176.893 176.094 -0.038 0.000 1.043 35 V CA -0.658 61.620 62.300 -0.037 0.000 0.915 35 V CB 1.742 33.544 31.823 -0.035 0.000 0.988 35 V HN 0.220 nan 8.190 nan 0.000 0.466 36 V N 6.544 126.447 119.914 -0.019 0.000 2.408 36 V HA 0.129 4.249 4.120 -0.001 0.000 0.267 36 V C 0.891 177.007 176.094 0.037 0.000 1.047 36 V CA 0.253 62.548 62.300 -0.008 0.000 0.937 36 V CB 1.324 33.136 31.823 -0.018 0.000 0.999 36 V HN 0.836 nan 8.190 nan 0.000 0.472 37 V N 0.248 120.219 119.914 0.096 0.000 3.661 37 V HA 0.480 4.600 4.120 -0.001 0.000 0.271 37 V C 0.313 176.548 176.094 0.235 0.000 1.315 37 V CA 0.623 63.015 62.300 0.154 0.000 1.072 37 V CB 0.480 32.386 31.823 0.139 0.000 0.830 37 V HN 0.776 nan 8.190 nan 0.000 0.443 38 D N -0.353 120.219 120.400 0.286 0.000 2.769 38 D HA 0.359 4.999 4.640 -0.001 0.000 0.309 38 D C -0.892 175.512 176.300 0.173 0.000 1.315 38 D CA 0.531 54.704 54.000 0.288 0.000 0.780 38 D CB 1.873 42.941 40.800 0.447 0.000 1.312 38 D HN 0.389 nan 8.370 nan 0.000 0.437 39 T N -1.720 112.922 114.554 0.146 0.000 2.895 39 T HA 0.720 5.069 4.350 -0.001 0.000 0.283 39 T C -0.114 174.651 174.700 0.108 0.000 1.014 39 T CA -0.481 61.657 62.100 0.063 0.000 1.037 39 T CB 1.794 70.689 68.868 0.045 0.000 1.006 39 T HN 0.251 nan 8.240 nan 0.000 0.468 40 T N -0.166 114.402 114.554 0.023 0.000 2.903 40 T HA 0.641 4.991 4.350 -0.001 0.000 0.299 40 T C 0.390 175.090 174.700 0.001 0.000 1.093 40 T CA -0.206 61.926 62.100 0.054 0.000 1.002 40 T CB 1.305 70.225 68.868 0.087 0.000 1.127 40 T HN 0.936 nan 8.240 nan 0.000 0.488 41 A N 3.031 125.848 122.820 -0.004 0.000 2.430 41 A HA 0.408 4.727 4.320 -0.001 0.000 0.243 41 A C 1.605 179.177 177.584 -0.021 0.000 1.254 41 A CA -0.129 51.900 52.037 -0.014 0.000 0.914 41 A CB -0.403 18.593 19.000 -0.008 0.000 0.998 41 A HN 0.805 nan 8.150 nan 0.000 0.515 42 I N -0.006 120.538 120.570 -0.043 0.000 2.480 42 I HA 0.006 4.175 4.170 -0.001 0.000 0.251 42 I C 1.098 177.235 176.117 0.033 0.000 1.124 42 I CA 1.229 62.494 61.300 -0.057 0.000 1.444 42 I CB 0.167 38.035 38.000 -0.220 0.000 1.098 42 I HN 0.429 nan 8.210 nan 0.000 0.428 43 S N 0.585 116.324 115.700 0.064 0.000 2.567 43 S HA 0.646 5.116 4.470 -0.001 0.000 0.270 43 S C -1.072 173.561 174.600 0.054 0.000 1.152 43 S CA -0.952 57.328 58.200 0.133 0.000 0.835 43 S CB 2.257 65.614 63.200 0.262 0.000 1.115 43 S HN 0.278 nan 8.310 nan 0.000 0.459 44 K N -0.331 120.098 120.400 0.049 0.000 2.579 44 K HA 0.728 5.047 4.320 -0.001 0.000 0.284 44 K C -1.910 174.693 176.600 0.006 0.000 0.990 44 K CA -1.176 55.105 56.287 -0.010 0.000 0.880 44 K CB 1.356 33.839 32.500 -0.029 0.000 1.488 44 K HN 0.456 nan 8.250 nan 0.000 0.425 45 V N 2.034 121.938 119.914 -0.017 0.000 2.350 45 V HA 0.220 4.340 4.120 -0.001 0.000 0.276 45 V C -0.299 175.803 176.094 0.013 0.000 1.028 45 V CA -0.933 61.379 62.300 0.020 0.000 0.860 45 V CB 1.401 33.244 31.823 0.034 0.000 0.990 45 V HN 0.583 nan 8.190 nan 0.000 0.453 46 V N 9.482 129.407 119.914 0.018 0.000 2.450 46 V HA 0.073 4.192 4.120 -0.001 0.000 0.281 46 V C -0.755 175.354 176.094 0.026 0.000 1.019 46 V CA -0.558 61.749 62.300 0.012 0.000 1.062 46 V CB 0.923 32.749 31.823 0.006 0.000 0.979 46 V HN 0.779 nan 8.190 nan 0.000 0.477 47 P HA -0.152 nan 4.420 nan 0.000 0.215 47 P C 1.379 178.704 177.300 0.040 0.000 1.157 47 P CA 1.122 64.243 63.100 0.036 0.000 0.863 47 P CB 0.234 31.949 31.700 0.024 0.000 0.787 48 Q N -0.783 119.032 119.800 0.024 0.000 2.170 48 Q HA -0.076 4.263 4.340 -0.001 0.000 0.203 48 Q C 1.846 177.856 176.000 0.018 0.000 0.976 48 Q CA 1.532 57.346 55.803 0.018 0.000 0.858 48 Q CB -1.193 27.550 28.738 0.008 0.000 0.907 48 Q HN 0.260 nan 8.270 nan 0.000 0.433 49 T N 0.424 114.989 114.554 0.019 0.000 3.022 49 T HA 0.007 4.356 4.350 -0.001 0.000 0.250 49 T C 0.301 175.016 174.700 0.025 0.000 1.060 49 T CA 0.001 62.110 62.100 0.015 0.000 1.013 49 T CB -0.024 68.848 68.868 0.007 0.000 0.982 49 T HN 0.298 nan 8.240 nan 0.000 0.508 50 N N 1.797 120.526 118.700 0.049 0.000 2.714 50 N HA -0.167 4.573 4.740 -0.001 0.000 0.252 50 N C -0.731 174.816 175.510 0.061 0.000 1.014 50 N CA 0.425 53.523 53.050 0.080 0.000 0.735 50 N CB -1.276 37.257 38.487 0.077 0.000 0.924 50 N HN 0.212 nan 8.380 nan 0.000 0.540 51 S N 0.766 116.496 115.700 0.049 0.000 2.461 51 S HA 0.470 4.940 4.470 -0.001 0.000 0.322 51 S C -0.260 174.361 174.600 0.036 0.000 1.063 51 S CA -0.858 57.357 58.200 0.024 0.000 1.120 51 S CB 0.326 63.529 63.200 0.005 0.000 0.968 51 S HN 0.405 nan 8.310 nan 0.000 0.467 52 L N 6.633 127.883 121.223 0.046 0.000 2.455 52 L HA 0.462 4.801 4.340 -0.001 0.000 0.272 52 L C 0.320 177.161 176.870 -0.049 0.000 1.174 52 L CA 0.831 55.697 54.840 0.044 0.000 0.869 52 L CB 0.646 42.764 42.059 0.098 0.000 1.130 52 L HN 0.732 nan 8.230 nan 0.000 0.474 53 T N 1.683 116.232 114.554 -0.009 0.000 2.893 53 T HA 0.552 4.902 4.350 -0.001 0.000 0.291 53 T C -0.923 173.859 174.700 0.137 0.000 1.028 53 T CA -0.638 61.453 62.100 -0.014 0.000 0.995 53 T CB 1.167 70.041 68.868 0.010 0.000 1.051 53 T HN 0.276 nan 8.240 nan 0.000 0.470 54 Y N 1.738 122.082 120.300 0.073 0.000 2.328 54 Y HA 0.516 5.066 4.550 -0.001 0.000 0.333 54 Y C 0.943 176.882 175.900 0.065 0.000 0.958 54 Y CA -1.706 56.433 58.100 0.065 0.000 1.167 54 Y CB 1.146 39.645 38.460 0.064 0.000 1.151 54 Y HN 0.695 nan 8.280 nan 0.000 0.470 55 R N 1.752 122.357 120.500 0.173 0.000 3.502 55 R HA -0.254 4.086 4.340 -0.001 0.000 0.266 55 R C 1.129 177.386 176.300 -0.072 0.000 1.077 55 R CA 1.027 57.163 56.100 0.061 0.000 0.718 55 R CB -2.013 28.345 30.300 0.096 0.000 1.120 55 R HN 1.237 nan 8.270 nan 0.000 0.457 56 G N -1.969 106.788 108.800 -0.071 0.000 2.258 56 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.233 56 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.233 56 G C -0.124 174.635 174.900 -0.233 0.000 1.006 56 G CA 0.256 45.236 45.100 -0.201 0.000 0.620 56 G HN 0.320 nan 8.290 nan 0.000 0.511 57 Y N 2.121 122.431 120.300 0.018 0.000 2.316 57 Y HA 0.515 5.065 4.550 -0.000 0.000 0.331 57 Y C -1.918 173.949 175.900 -0.055 0.000 1.083 57 Y CA -2.443 55.650 58.100 -0.011 0.000 1.206 57 Y CB 0.995 39.454 38.460 -0.002 0.000 1.195 57 Y HN -0.021 nan 8.280 nan 0.000 0.497 58 P HA -0.005 nan 4.420 nan 0.000 0.267 58 P C 0.658 177.903 177.300 -0.091 0.000 1.205 58 P CA 0.129 63.217 63.100 -0.020 0.000 0.765 58 P CB 0.933 32.627 31.700 -0.009 0.000 0.828 59 V N 3.106 122.882 119.914 -0.230 0.000 2.490 59 V HA -0.255 3.865 4.120 -0.001 0.000 0.250 59 V C 2.492 178.472 176.094 -0.189 0.000 1.061 59 V CA 1.783 63.867 62.300 -0.359 0.000 1.064 59 V CB -1.123 30.355 31.823 -0.576 0.000 0.670 59 V HN 0.638 nan 8.190 nan 0.000 0.461 60 Q N -0.081 119.639 119.800 -0.132 0.000 2.096 60 Q HA -0.263 4.077 4.340 -0.001 0.000 0.204 60 Q C 1.941 177.898 176.000 -0.073 0.000 0.982 60 Q CA 2.197 57.945 55.803 -0.092 0.000 0.850 60 Q CB -0.058 28.636 28.738 -0.072 0.000 0.901 60 Q HN 0.658 nan 8.270 nan 0.000 0.422 61 D N 0.084 120.447 120.400 -0.061 0.000 2.103 61 D HA -0.122 4.518 4.640 -0.001 0.000 0.199 61 D C 2.041 178.304 176.300 -0.063 0.000 0.978 61 D CA 0.886 54.857 54.000 -0.048 0.000 0.829 61 D CB -0.276 40.510 40.800 -0.023 0.000 0.981 61 D HN 0.284 nan 8.370 nan 0.000 0.464 62 L N 0.994 122.173 121.223 -0.073 0.000 2.043 62 L HA -0.202 4.137 4.340 -0.001 0.000 0.212 62 L C 2.552 179.389 176.870 -0.055 0.000 1.075 62 L CA 1.390 56.185 54.840 -0.074 0.000 0.752 62 L CB -0.514 41.512 42.059 -0.056 0.000 0.891 62 L HN -0.019 nan 8.230 nan 0.000 0.432 63 A N -0.220 122.564 122.820 -0.060 0.000 1.933 63 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 63 A C 2.488 180.048 177.584 -0.041 0.000 1.175 63 A CA 1.659 53.667 52.037 -0.048 0.000 0.628 63 A CB -0.605 18.354 19.000 -0.068 0.000 0.814 63 A HN 0.410 nan 8.150 nan 0.000 0.444 64 A N -0.975 121.817 122.820 -0.046 0.000 1.970 64 A HA 0.024 4.344 4.320 -0.001 0.000 0.216 64 A C 2.194 179.758 177.584 -0.034 0.000 1.170 64 A CA 1.250 53.264 52.037 -0.039 0.000 0.645 64 A CB -0.144 18.832 19.000 -0.040 0.000 0.816 64 A HN 0.506 nan 8.150 nan 0.000 0.447 65 R N -2.489 117.986 120.500 -0.043 0.000 2.435 65 R HA 0.218 4.557 4.340 -0.001 0.000 0.221 65 R C -0.314 175.957 176.300 -0.049 0.000 0.885 65 R CA 0.081 56.154 56.100 -0.046 0.000 1.018 65 R CB 0.380 30.646 30.300 -0.057 0.000 1.259 65 R HN 0.457 nan 8.270 nan 0.000 0.597 66 C N 1.113 120.383 119.300 -0.051 0.000 2.407 66 C HA 0.528 4.988 4.460 -0.001 0.000 0.366 66 C C 0.947 175.931 174.990 -0.011 0.000 1.213 66 C CA -0.813 58.173 59.018 -0.053 0.000 2.011 66 C CB 1.648 29.337 27.740 -0.085 0.000 2.306 66 C HN 0.402 nan 8.230 nan 0.000 0.527 67 S N 0.111 115.809 115.700 -0.003 0.000 2.687 67 S HA 0.443 4.912 4.470 -0.001 0.000 0.283 67 S C 0.467 175.102 174.600 0.058 0.000 1.170 67 S CA -0.375 57.859 58.200 0.057 0.000 1.008 67 S CB 0.380 63.626 63.200 0.077 0.000 1.026 67 S HN 0.655 nan 8.310 nan 0.000 0.541 68 F N 1.647 121.555 119.950 -0.069 0.000 2.126 68 F HA -0.052 4.474 4.527 -0.001 0.000 0.299 68 F C 2.077 177.786 175.800 -0.150 0.000 1.096 68 F CA 2.020 59.916 58.000 -0.174 0.000 1.255 68 F CB -0.739 38.055 39.000 -0.344 0.000 0.997 68 F HN 0.763 nan 8.300 nan 0.000 0.479 69 E N 0.256 120.456 120.200 0.001 0.000 2.065 69 E HA -0.314 4.036 4.350 -0.001 0.000 0.201 69 E C 2.197 178.682 176.600 -0.191 0.000 1.016 69 E CA 2.276 58.704 56.400 0.046 0.000 0.818 69 E CB -0.506 29.337 29.700 0.239 0.000 0.749 69 E HN 0.566 nan 8.360 nan 0.000 0.453 70 Q N -0.143 119.552 119.800 -0.176 0.000 2.096 70 Q HA -0.148 4.191 4.340 -0.001 0.000 0.204 70 Q C 2.309 178.160 176.000 -0.248 0.000 0.982 70 Q CA 1.526 57.183 55.803 -0.243 0.000 0.850 70 Q CB -0.075 28.552 28.738 -0.185 0.000 0.901 70 Q HN 0.180 nan 8.270 nan 0.000 0.422 71 V N 0.771 120.525 119.914 -0.266 0.000 2.358 71 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 71 V C 2.266 178.074 176.094 -0.476 0.000 1.047 71 V CA 1.665 63.806 62.300 -0.265 0.000 1.035 71 V CB -0.993 30.735 31.823 -0.158 0.000 0.658 71 V HN 0.390 nan 8.190 nan 0.000 0.452 72 A N -0.207 122.147 122.820 -0.778 0.000 1.883 72 A HA -0.284 4.036 4.320 -0.001 0.000 0.217 72 A C 2.153 179.292 177.584 -0.742 0.000 1.186 72 A CA 2.241 53.683 52.037 -0.991 0.000 0.624 72 A CB -0.848 17.532 19.000 -1.033 0.000 0.822 72 A HN 0.532 nan 8.150 nan 0.000 0.444 73 F N 0.126 119.621 119.950 -0.758 0.000 2.091 73 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 73 F C 1.973 177.594 175.800 -0.298 0.000 1.103 73 F CA 1.985 59.590 58.000 -0.658 0.000 1.228 73 F CB -0.207 38.197 39.000 -0.993 0.000 0.984 73 F HN 0.249 nan 8.300 nan 0.000 0.477 74 L N 0.541 121.771 121.223 0.011 0.000 1.989 74 L HA -0.208 4.131 4.340 -0.001 0.000 0.211 74 L C 2.139 178.979 176.870 -0.050 0.000 1.071 74 L CA 1.837 56.710 54.840 0.055 0.000 0.749 74 L CB -0.973 41.120 42.059 0.057 0.000 0.890 74 L HN 0.264 nan 8.230 nan 0.000 0.431 75 L N -1.733 119.365 121.223 -0.209 0.000 2.042 75 L HA -0.263 4.077 4.340 -0.001 0.000 0.210 75 L C 2.465 179.271 176.870 -0.107 0.000 1.076 75 L CA 1.482 56.168 54.840 -0.257 0.000 0.749 75 L CB -0.668 41.089 42.059 -0.502 0.000 0.893 75 L HN 0.462 nan 8.230 nan 0.000 0.432 76 W N -0.100 121.104 121.300 -0.160 0.000 2.443 76 W HA -0.008 4.651 4.660 -0.001 0.000 0.296 76 W C 2.666 179.067 176.519 -0.198 0.000 1.202 76 W CA 0.620 57.867 57.345 -0.163 0.000 1.312 76 W CB -0.478 28.890 29.460 -0.153 0.000 1.120 76 W HN 0.124 nan 8.180 nan 0.000 0.536 77 R N -0.983 119.478 120.500 -0.065 0.000 2.237 77 R HA 0.194 4.533 4.340 -0.001 0.000 0.195 77 R C 1.697 177.980 176.300 -0.028 0.000 0.956 77 R CA 0.927 56.937 56.100 -0.149 0.000 1.029 77 R CB 0.020 30.025 30.300 -0.492 0.000 0.972 77 R HN 0.215 nan 8.270 nan 0.000 0.493 78 G N 1.087 109.898 108.800 0.019 0.000 2.194 78 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.236 78 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.236 78 G C -0.134 174.834 174.900 0.114 0.000 0.987 78 G CA -0.104 45.029 45.100 0.053 0.000 0.635 78 G HN 0.241 nan 8.290 nan 0.000 0.520 79 E N -0.426 119.877 120.200 0.172 0.000 2.340 79 E HA 0.571 4.920 4.350 -0.001 0.000 0.273 79 E C 0.243 177.016 176.600 0.289 0.000 0.891 79 E CA -0.846 55.698 56.400 0.240 0.000 0.757 79 E CB 1.635 31.458 29.700 0.205 0.000 1.231 79 E HN 0.238 nan 8.360 nan 0.000 0.439 80 L N 3.158 124.491 121.223 0.184 0.000 2.483 80 L HA 0.148 4.487 4.340 -0.001 0.000 0.276 80 L C -1.796 174.998 176.870 -0.126 0.000 1.213 80 L CA -1.157 53.676 54.840 -0.012 0.000 0.843 80 L CB -0.018 41.939 42.059 -0.171 0.000 1.107 80 L HN 0.174 nan 8.230 nan 0.000 0.487 81 P HA 0.130 nan 4.420 nan 0.000 0.278 81 P C -0.503 176.542 177.300 -0.425 0.000 1.238 81 P CA -0.542 62.009 63.100 -0.916 0.000 0.794 81 P CB 0.893 31.618 31.700 -1.624 0.000 0.955 82 T N -1.089 113.295 114.554 -0.284 0.000 2.748 82 T HA 0.057 4.406 4.350 -0.001 0.000 0.304 82 T C 0.955 175.547 174.700 -0.180 0.000 1.041 82 T CA -0.104 61.897 62.100 -0.164 0.000 1.033 82 T CB 0.080 68.897 68.868 -0.085 0.000 0.995 82 T HN 0.233 nan 8.240 nan 0.000 0.536 83 D N 0.798 121.131 120.400 -0.113 0.000 2.144 83 D HA -0.054 4.585 4.640 -0.001 0.000 0.199 83 D C 2.357 178.619 176.300 -0.064 0.000 0.984 83 D CA 1.693 55.641 54.000 -0.087 0.000 0.834 83 D CB -0.825 39.943 40.800 -0.053 0.000 0.955 83 D HN 0.737 nan 8.370 nan 0.000 0.465 84 A N 0.991 123.784 122.820 -0.046 0.000 1.877 84 A HA -0.216 4.104 4.320 -0.001 0.000 0.216 84 A C 2.108 179.687 177.584 -0.008 0.000 1.186 84 A CA 1.605 53.634 52.037 -0.014 0.000 0.620 84 A CB -0.601 18.400 19.000 0.001 0.000 0.822 84 A HN 0.197 nan 8.150 nan 0.000 0.443 85 E N -0.818 119.351 120.200 -0.051 0.000 2.085 85 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 85 E C 1.947 178.508 176.600 -0.064 0.000 0.994 85 E CA 1.220 57.596 56.400 -0.040 0.000 0.801 85 E CB -0.262 29.351 29.700 -0.145 0.000 0.743 85 E HN 0.493 nan 8.360 nan 0.000 0.453 86 L N 1.019 122.121 121.223 -0.200 0.000 2.012 86 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 86 L C 2.219 179.137 176.870 0.080 0.000 1.073 86 L CA 2.140 56.908 54.840 -0.120 0.000 0.748 86 L CB -0.737 41.218 42.059 -0.174 0.000 0.891 86 L HN 0.057 nan 8.230 nan 0.000 0.431 87 A N -0.518 122.332 122.820 0.050 0.000 1.917 87 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 87 A C 2.263 179.920 177.584 0.121 0.000 1.182 87 A CA 2.251 54.335 52.037 0.079 0.000 0.633 87 A CB -0.943 18.087 19.000 0.049 0.000 0.819 87 A HN 0.537 nan 8.150 nan 0.000 0.448 88 L N -2.436 118.870 121.223 0.138 0.000 2.072 88 L HA -0.086 4.253 4.340 -0.001 0.000 0.205 88 L C 2.514 179.514 176.870 0.216 0.000 1.079 88 L CA 1.519 56.452 54.840 0.155 0.000 0.752 88 L CB -0.626 41.522 42.059 0.148 0.000 0.906 88 L HN 0.519 nan 8.230 nan 0.000 0.436 89 F N 0.440 120.474 119.950 0.141 0.000 2.134 89 F HA -0.275 4.252 4.527 -0.001 0.000 0.299 89 F C 2.865 178.768 175.800 0.172 0.000 1.097 89 F CA 1.765 59.887 58.000 0.204 0.000 1.264 89 F CB -0.144 39.054 39.000 0.329 0.000 1.001 89 F HN -0.007 nan 8.300 nan 0.000 0.479 90 S N -0.398 115.522 115.700 0.367 0.000 2.382 90 S HA -0.268 4.201 4.470 -0.001 0.000 0.228 90 S C 2.047 176.721 174.600 0.122 0.000 1.027 90 S CA 1.529 59.875 58.200 0.244 0.000 0.991 90 S CB -0.504 62.838 63.200 0.236 0.000 0.823 90 S HN 0.594 nan 8.310 nan 0.000 0.469 91 Q N 1.097 120.963 119.800 0.109 0.000 2.119 91 Q HA 0.055 4.394 4.340 -0.001 0.000 0.201 91 Q C 2.219 178.243 176.000 0.040 0.000 0.972 91 Q CA 1.565 57.412 55.803 0.074 0.000 0.847 91 Q CB -0.269 28.512 28.738 0.072 0.000 0.903 91 Q HN 0.558 nan 8.270 nan 0.000 0.433 92 R N -0.043 120.464 120.500 0.012 0.000 2.096 92 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 92 R C 2.184 178.452 176.300 -0.053 0.000 1.127 92 R CA 1.316 57.397 56.100 -0.032 0.000 0.968 92 R CB -0.262 29.998 30.300 -0.068 0.000 0.861 92 R HN 0.346 nan 8.270 nan 0.000 0.440 93 E N 1.396 121.542 120.200 -0.090 0.000 2.047 93 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 93 E C 1.868 178.504 176.600 0.060 0.000 0.987 93 E CA 1.270 57.652 56.400 -0.030 0.000 0.799 93 E CB 0.117 29.807 29.700 -0.018 0.000 0.752 93 E HN 0.291 nan 8.360 nan 0.000 0.449 94 R N -0.044 120.499 120.500 0.072 0.000 2.115 94 R HA -0.004 4.335 4.340 -0.001 0.000 0.230 94 R C 2.272 178.607 176.300 0.058 0.000 1.111 94 R CA 0.997 57.146 56.100 0.082 0.000 0.976 94 R CB -0.213 30.141 30.300 0.091 0.000 0.870 94 R HN 0.086 nan 8.270 nan 0.000 0.445 95 A N 0.295 123.140 122.820 0.042 0.000 2.167 95 A HA 0.017 4.336 4.320 -0.001 0.000 0.214 95 A C 1.537 179.141 177.584 0.033 0.000 1.151 95 A CA 0.805 52.862 52.037 0.033 0.000 0.735 95 A CB 0.172 19.187 19.000 0.025 0.000 0.802 95 A HN 0.137 nan 8.150 nan 0.000 0.467 96 S N -0.914 114.809 115.700 0.039 0.000 2.554 96 S HA 0.137 4.607 4.470 -0.001 0.000 0.226 96 S C 1.476 176.115 174.600 0.066 0.000 0.980 96 S CA -0.330 57.898 58.200 0.046 0.000 0.939 96 S CB 0.084 63.307 63.200 0.039 0.000 0.832 96 S HN 0.596 nan 8.310 nan 0.000 0.486 97 R N 1.318 121.857 120.500 0.066 0.000 2.153 97 R HA 0.158 4.498 4.340 -0.001 0.000 0.218 97 R C 0.517 176.855 176.300 0.063 0.000 1.072 97 R CA 0.478 56.622 56.100 0.072 0.000 0.990 97 R CB 0.100 30.442 30.300 0.070 0.000 0.889 97 R HN 0.259 nan 8.270 nan 0.000 0.452 98 R N 1.307 121.838 120.500 0.052 0.000 2.543 98 R HA 0.104 4.444 4.340 -0.001 0.000 0.277 98 R C -0.053 176.276 176.300 0.049 0.000 1.074 98 R CA -0.180 55.946 56.100 0.044 0.000 1.076 98 R CB 0.860 31.180 30.300 0.033 0.000 0.993 98 R HN -0.053 nan 8.270 nan 0.000 0.459 99 V N -0.825 119.115 119.914 0.043 0.000 2.630 99 V HA 0.320 4.439 4.120 -0.001 0.000 0.305 99 V C -0.071 176.044 176.094 0.035 0.000 1.046 99 V CA -1.243 61.084 62.300 0.044 0.000 0.934 99 V CB 1.602 33.448 31.823 0.038 0.000 1.003 99 V HN 0.794 nan 8.190 nan 0.000 0.451 100 D N 3.203 123.628 120.400 0.042 0.000 2.423 100 D HA 0.279 4.918 4.640 -0.001 0.000 0.255 100 D C 0.980 177.294 176.300 0.023 0.000 1.174 100 D CA -0.695 53.325 54.000 0.034 0.000 1.008 100 D CB 0.808 41.633 40.800 0.043 0.000 1.101 100 D HN 0.470 nan 8.370 nan 0.000 0.516 101 R N -0.240 120.270 120.500 0.018 0.000 2.120 101 R HA -0.073 4.266 4.340 -0.001 0.000 0.234 101 R C 2.164 178.463 176.300 -0.001 0.000 1.123 101 R CA 1.161 57.265 56.100 0.006 0.000 0.975 101 R CB -0.352 29.952 30.300 0.006 0.000 0.866 101 R HN 0.422 nan 8.270 nan 0.000 0.446 102 S N 0.997 116.709 115.700 0.020 0.000 2.382 102 S HA -0.172 4.298 4.470 -0.001 0.000 0.228 102 S C 1.755 176.313 174.600 -0.069 0.000 1.027 102 S CA 1.383 59.594 58.200 0.020 0.000 0.991 102 S CB -0.118 63.152 63.200 0.116 0.000 0.823 102 S HN 0.206 nan 8.310 nan 0.000 0.469 103 M N 1.596 121.170 119.600 -0.043 0.000 2.156 103 M HA 0.103 4.583 4.480 -0.001 0.000 0.264 103 M C 1.640 177.874 176.300 -0.110 0.000 1.067 103 M CA 1.478 56.707 55.300 -0.118 0.000 1.131 103 M CB -0.656 31.940 32.600 -0.006 0.000 1.368 103 M HN 0.218 nan 8.290 nan 0.000 0.416 104 L N -0.842 120.348 121.223 -0.056 0.000 2.131 104 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 104 L C 2.604 179.438 176.870 -0.061 0.000 1.092 104 L CA 1.507 56.319 54.840 -0.047 0.000 0.759 104 L CB -0.965 41.079 42.059 -0.026 0.000 0.903 104 L HN 0.504 nan 8.230 nan 0.000 0.435 105 S N 0.151 115.810 115.700 -0.069 0.000 2.387 105 S HA -0.157 4.313 4.470 -0.001 0.000 0.226 105 S C 1.959 176.500 174.600 -0.099 0.000 1.026 105 S CA 0.842 59.002 58.200 -0.067 0.000 0.972 105 S CB -0.154 63.015 63.200 -0.050 0.000 0.814 105 S HN 0.295 nan 8.310 nan 0.000 0.477 106 L N 1.736 122.856 121.223 -0.172 0.000 2.012 106 L HA 0.068 4.407 4.340 -0.001 0.000 0.210 106 L C 2.167 178.953 176.870 -0.141 0.000 1.073 106 L CA 1.816 56.521 54.840 -0.224 0.000 0.748 106 L CB -0.659 41.118 42.059 -0.471 0.000 0.891 106 L HN 0.409 nan 8.230 nan 0.000 0.431 107 L N -0.661 120.492 121.223 -0.116 0.000 2.141 107 L HA -0.127 4.213 4.340 -0.001 0.000 0.209 107 L C 2.588 179.429 176.870 -0.049 0.000 1.094 107 L CA 1.021 55.820 54.840 -0.069 0.000 0.763 107 L CB -0.913 41.115 42.059 -0.051 0.000 0.908 107 L HN 0.386 nan 8.230 nan 0.000 0.437 108 A N -0.299 122.491 122.820 -0.049 0.000 2.016 108 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 108 A C 2.314 179.879 177.584 -0.032 0.000 1.162 108 A CA 0.994 53.010 52.037 -0.035 0.000 0.662 108 A CB -0.159 18.822 19.000 -0.032 0.000 0.812 108 A HN 0.255 nan 8.150 nan 0.000 0.450 109 K N -0.534 119.842 120.400 -0.040 0.000 2.155 109 K HA 0.121 4.441 4.320 -0.001 0.000 0.203 109 K C 0.087 176.673 176.600 -0.024 0.000 1.052 109 K CA 0.063 56.331 56.287 -0.032 0.000 0.948 109 K CB -0.279 32.197 32.500 -0.039 0.000 0.728 109 K HN 0.412 nan 8.250 nan 0.000 0.448 110 L N 2.494 123.701 121.223 -0.028 0.000 2.506 110 L HA 0.009 4.349 4.340 -0.001 0.000 0.281 110 L C -2.084 174.782 176.870 -0.007 0.000 1.228 110 L CA -1.685 53.146 54.840 -0.015 0.000 0.850 110 L CB -0.195 41.855 42.059 -0.016 0.000 1.110 110 L HN -0.039 nan 8.230 nan 0.000 0.496 111 P HA -0.013 nan 4.420 nan 0.000 0.266 111 P C -0.493 176.810 177.300 0.004 0.000 1.195 111 P CA -0.171 62.932 63.100 0.005 0.000 0.768 111 P CB 0.372 32.080 31.700 0.012 0.000 0.838 112 D N 0.380 120.782 120.400 0.003 0.000 2.349 112 D HA -0.093 4.546 4.640 -0.001 0.000 0.224 112 D C 0.556 176.858 176.300 0.004 0.000 1.029 112 D CA 0.388 54.389 54.000 0.000 0.000 0.879 112 D CB -0.732 40.067 40.800 -0.002 0.000 0.906 112 D HN 0.286 nan 8.370 nan 0.000 0.528 113 N N 0.222 118.928 118.700 0.011 0.000 2.197 113 N HA 0.016 4.756 4.740 -0.001 0.000 0.228 113 N C 0.062 175.590 175.510 0.030 0.000 1.212 113 N CA -0.516 52.543 53.050 0.016 0.000 0.883 113 N CB -0.827 37.671 38.487 0.018 0.000 1.107 113 N HN 0.375 nan 8.380 nan 0.000 0.519 114 C N 0.054 119.374 119.300 0.033 0.000 2.657 114 C HA 0.330 4.789 4.460 -0.001 0.000 0.404 114 C C 1.046 176.082 174.990 0.078 0.000 1.291 114 C CA -1.193 57.861 59.018 0.061 0.000 2.218 114 C CB -0.267 27.505 27.740 0.053 0.000 2.687 114 C HN 0.472 nan 8.230 nan 0.000 0.634 115 H N 3.039 122.129 119.070 0.033 0.000 2.928 115 H HA 0.123 4.679 4.556 -0.001 0.000 0.338 115 H C -1.530 173.826 175.328 0.045 0.000 1.047 115 H CA -0.524 55.550 56.048 0.044 0.000 1.435 115 H CB 1.086 30.877 29.762 0.048 0.000 1.428 115 H HN 0.508 nan 8.280 nan 0.000 0.590 116 P HA -0.174 nan 4.420 nan 0.000 0.219 116 P C 1.753 179.124 177.300 0.118 0.000 1.146 116 P CA 1.073 64.136 63.100 -0.062 0.000 0.808 116 P CB 0.206 31.828 31.700 -0.131 0.000 0.779 117 M N -0.873 118.941 119.600 0.357 0.000 2.279 117 M HA -0.134 4.346 4.480 -0.001 0.000 0.264 117 M C 1.092 177.493 176.300 0.169 0.000 1.062 117 M CA 1.599 57.064 55.300 0.275 0.000 1.099 117 M CB -1.439 31.324 32.600 0.271 0.000 1.394 117 M HN -0.023 nan 8.290 nan 0.000 0.426 118 D N 0.049 120.552 120.400 0.172 0.000 2.144 118 D HA -0.079 4.561 4.640 -0.001 0.000 0.200 118 D C 2.237 178.582 176.300 0.076 0.000 0.978 118 D CA 0.897 54.958 54.000 0.102 0.000 0.833 118 D CB -0.249 40.609 40.800 0.096 0.000 0.961 118 D HN 0.164 nan 8.370 nan 0.000 0.470 119 V N 0.573 120.530 119.914 0.072 0.000 2.307 119 V HA -0.192 3.928 4.120 -0.001 0.000 0.245 119 V C 2.617 178.747 176.094 0.059 0.000 1.045 119 V CA 1.016 63.344 62.300 0.047 0.000 1.024 119 V CB -0.508 31.334 31.823 0.031 0.000 0.651 119 V HN 0.065 nan 8.190 nan 0.000 0.449 120 V N 0.010 119.971 119.914 0.078 0.000 2.295 120 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 120 V C 2.576 178.727 176.094 0.095 0.000 1.049 120 V CA 2.377 64.732 62.300 0.092 0.000 1.024 120 V CB -0.810 31.077 31.823 0.106 0.000 0.648 120 V HN 0.479 nan 8.190 nan 0.000 0.447 121 R N -0.013 120.538 120.500 0.085 0.000 2.096 121 R HA -0.211 4.128 4.340 -0.001 0.000 0.240 121 R C 2.323 178.667 176.300 0.073 0.000 1.139 121 R CA 2.403 58.544 56.100 0.068 0.000 0.952 121 R CB -0.528 29.802 30.300 0.050 0.000 0.854 121 R HN 0.575 nan 8.270 nan 0.000 0.436 122 T N 0.362 114.956 114.554 0.067 0.000 2.812 122 T HA -0.024 4.325 4.350 -0.001 0.000 0.264 122 T C 1.823 176.582 174.700 0.099 0.000 1.042 122 T CA 1.093 63.235 62.100 0.070 0.000 1.140 122 T CB -0.243 68.652 68.868 0.045 0.000 0.870 122 T HN 0.447 nan 8.240 nan 0.000 0.445 123 A N 1.839 124.709 122.820 0.084 0.000 1.877 123 A HA -0.051 4.269 4.320 -0.001 0.000 0.216 123 A C 2.247 179.932 177.584 0.169 0.000 1.186 123 A CA 1.146 53.243 52.037 0.101 0.000 0.620 123 A CB -0.689 18.355 19.000 0.074 0.000 0.822 123 A HN 0.380 nan 8.150 nan 0.000 0.443 124 I N -0.267 120.402 120.570 0.165 0.000 2.315 124 I HA -0.146 4.023 4.170 -0.001 0.000 0.248 124 I C 2.724 178.966 176.117 0.209 0.000 1.117 124 I CA 1.796 63.228 61.300 0.220 0.000 1.404 124 I CB -1.238 36.884 38.000 0.204 0.000 1.071 124 I HN 0.413 nan 8.210 nan 0.000 0.419 125 S N 0.095 115.880 115.700 0.143 0.000 2.356 125 S HA -0.249 4.221 4.470 -0.001 0.000 0.223 125 S C 2.225 176.850 174.600 0.043 0.000 1.032 125 S CA 1.224 59.475 58.200 0.086 0.000 1.005 125 S CB -0.458 62.784 63.200 0.071 0.000 0.867 125 S HN 0.447 nan 8.310 nan 0.000 0.449 126 Y N 1.644 121.927 120.300 -0.028 0.000 2.181 126 Y HA -0.062 4.487 4.550 -0.000 0.000 0.288 126 Y C 2.015 177.852 175.900 -0.105 0.000 1.146 126 Y CA 1.724 59.792 58.100 -0.053 0.000 1.164 126 Y CB -0.350 38.097 38.460 -0.021 0.000 0.982 126 Y HN 0.239 nan 8.280 nan 0.000 0.515 127 L N -0.621 120.653 121.223 0.084 0.000 2.042 127 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 127 L C 2.696 179.245 176.870 -0.536 0.000 1.076 127 L CA 1.528 56.334 54.840 -0.058 0.000 0.749 127 L CB -1.142 41.014 42.059 0.163 0.000 0.893 127 L HN 0.430 nan 8.230 nan 0.000 0.432 128 G N -0.918 107.373 108.800 -0.848 0.000 2.418 128 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.217 128 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.217 128 G C 1.730 176.250 174.900 -0.634 0.000 1.158 128 G CA 0.768 45.053 45.100 -1.359 0.000 0.771 128 G HN 0.496 nan 8.290 nan 0.000 0.545 129 A N 0.518 123.082 122.820 -0.427 0.000 1.940 129 A HA -0.024 4.296 4.320 -0.001 0.000 0.219 129 A C 2.138 179.513 177.584 -0.349 0.000 1.176 129 A CA 1.751 53.581 52.037 -0.347 0.000 0.631 129 A CB -0.236 18.543 19.000 -0.368 0.000 0.814 129 A HN 0.298 nan 8.150 nan 0.000 0.446 130 E N 0.146 120.108 120.200 -0.397 0.000 2.502 130 E HA -0.044 4.305 4.350 -0.001 0.000 0.194 130 E C -0.441 176.040 176.600 -0.199 0.000 1.062 130 E CA 0.156 56.386 56.400 -0.284 0.000 0.867 130 E CB -0.020 29.535 29.700 -0.241 0.000 0.888 130 E HN 0.496 nan 8.360 nan 0.000 0.510 131 D N 1.049 121.298 120.400 -0.250 0.000 2.412 131 D HA 0.074 4.714 4.640 -0.001 0.000 0.224 131 D C -1.623 174.620 176.300 -0.096 0.000 1.093 131 D CA -2.312 51.598 54.000 -0.151 0.000 0.850 131 D CB 1.498 42.199 40.800 -0.165 0.000 1.046 131 D HN -0.138 nan 8.370 nan 0.000 0.507 132 P HA -0.074 nan 4.420 nan 0.000 0.222 132 P C 0.219 177.506 177.300 -0.021 0.000 1.147 132 P CA 0.723 63.798 63.100 -0.042 0.000 0.790 132 P CB 0.558 32.240 31.700 -0.031 0.000 0.780 133 D N -0.369 120.032 120.400 0.002 0.000 2.328 133 D HA -0.028 4.612 4.640 -0.001 0.000 0.221 133 D C 1.738 178.069 176.300 0.052 0.000 1.072 133 D CA 0.051 54.063 54.000 0.021 0.000 0.850 133 D CB -0.002 40.813 40.800 0.025 0.000 0.922 133 D HN 0.361 nan 8.370 nan 0.000 0.516 134 E N 1.380 121.609 120.200 0.048 0.000 2.086 134 E HA -0.225 4.124 4.350 -0.001 0.000 0.205 134 E C 0.508 177.160 176.600 0.086 0.000 1.027 134 E CA 1.368 57.828 56.400 0.100 0.000 0.830 134 E CB 0.205 29.887 29.700 -0.030 0.000 0.751 134 E HN 0.129 nan 8.360 nan 0.000 0.456 135 D N 0.419 120.837 120.400 0.029 0.000 2.328 135 D HA -0.024 4.615 4.640 -0.001 0.000 0.226 135 D C -0.337 175.967 176.300 0.007 0.000 1.066 135 D CA 0.264 54.273 54.000 0.015 0.000 0.861 135 D CB 0.007 40.806 40.800 -0.003 0.000 0.912 135 D HN 0.087 nan 8.370 nan 0.000 0.521 136 D N 0.406 120.812 120.400 0.010 0.000 2.428 136 D HA 0.285 4.925 4.640 -0.001 0.000 0.221 136 D C 1.049 177.343 176.300 -0.009 0.000 1.123 136 D CA -0.489 53.510 54.000 -0.002 0.000 0.869 136 D CB 1.243 42.041 40.800 -0.004 0.000 1.032 136 D HN -0.088 nan 8.370 nan 0.000 0.506 137 A N 3.663 126.473 122.820 -0.015 0.000 2.019 137 A HA -0.045 4.275 4.320 -0.001 0.000 0.219 137 A C 2.019 179.581 177.584 -0.035 0.000 1.164 137 A CA 1.572 53.594 52.037 -0.026 0.000 0.644 137 A CB -0.342 18.644 19.000 -0.023 0.000 0.805 137 A HN 0.602 nan 8.150 nan 0.000 0.449 138 A N -0.661 122.141 122.820 -0.030 0.000 2.172 138 A HA 0.329 4.649 4.320 -0.001 0.000 0.216 138 A C 1.984 179.541 177.584 -0.044 0.000 1.154 138 A CA 1.366 53.383 52.037 -0.035 0.000 0.701 138 A CB -0.515 18.470 19.000 -0.025 0.000 0.789 138 A HN 1.017 nan 8.150 nan 0.000 0.465 139 A N -0.498 122.296 122.820 -0.042 0.000 2.307 139 A HA 0.137 4.456 4.320 -0.001 0.000 0.218 139 A C 1.418 178.950 177.584 -0.087 0.000 1.228 139 A CA 0.268 52.273 52.037 -0.053 0.000 0.857 139 A CB -0.430 18.554 19.000 -0.027 0.000 0.897 139 A HN 0.423 nan 8.150 nan 0.000 0.495 140 N N 1.053 119.693 118.700 -0.099 0.000 2.094 140 N HA -0.171 4.569 4.740 -0.001 0.000 0.191 140 N C 1.771 177.139 175.510 -0.236 0.000 1.023 140 N CA 1.265 54.230 53.050 -0.143 0.000 0.857 140 N CB -0.290 38.126 38.487 -0.119 0.000 1.013 140 N HN 0.555 nan 8.380 nan 0.000 0.426 141 R N 0.399 120.747 120.500 -0.252 0.000 2.083 141 R HA -0.027 4.312 4.340 -0.001 0.000 0.237 141 R C 2.145 178.211 176.300 -0.390 0.000 1.137 141 R CA 1.430 57.297 56.100 -0.389 0.000 0.951 141 R CB -0.342 29.782 30.300 -0.294 0.000 0.851 141 R HN 0.208 nan 8.270 nan 0.000 0.434 142 A N 1.346 124.028 122.820 -0.231 0.000 1.930 142 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 142 A C 1.916 179.403 177.584 -0.161 0.000 1.175 142 A CA 1.300 53.233 52.037 -0.172 0.000 0.627 142 A CB -0.223 18.722 19.000 -0.091 0.000 0.815 142 A HN 0.213 nan 8.150 nan 0.000 0.443 143 K N -0.214 120.092 120.400 -0.157 0.000 2.057 143 K HA -0.080 4.240 4.320 -0.001 0.000 0.207 143 K C 2.340 178.808 176.600 -0.221 0.000 1.049 143 K CA 1.144 57.337 56.287 -0.157 0.000 0.931 143 K CB -0.354 32.035 32.500 -0.186 0.000 0.714 143 K HN 0.433 nan 8.250 nan 0.000 0.440 144 A N 1.488 124.130 122.820 -0.295 0.000 1.883 144 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 144 A C 2.163 179.639 177.584 -0.181 0.000 1.186 144 A CA 1.888 53.760 52.037 -0.274 0.000 0.624 144 A CB -0.484 18.178 19.000 -0.564 0.000 0.822 144 A HN 0.319 nan 8.150 nan 0.000 0.444 145 M N -0.077 119.302 119.600 -0.367 0.000 2.117 145 M HA -0.103 4.377 4.480 -0.001 0.000 0.262 145 M C 1.988 178.308 176.300 0.033 0.000 1.065 145 M CA 1.684 56.911 55.300 -0.122 0.000 1.114 145 M CB -0.493 31.975 32.600 -0.221 0.000 1.361 145 M HN 0.366 nan 8.290 nan 0.000 0.408 146 R N -0.739 119.758 120.500 -0.006 0.000 2.081 146 R HA -0.096 4.244 4.340 -0.001 0.000 0.235 146 R C 2.282 178.648 176.300 0.111 0.000 1.131 146 R CA 2.016 58.151 56.100 0.058 0.000 0.960 146 R CB -0.490 29.850 30.300 0.067 0.000 0.856 146 R HN 0.466 nan 8.270 nan 0.000 0.436 147 M N -0.041 119.615 119.600 0.094 0.000 2.086 147 M HA -0.171 4.308 4.480 -0.001 0.000 0.261 147 M C 2.501 178.925 176.300 0.207 0.000 1.067 147 M CA 1.447 56.828 55.300 0.134 0.000 1.116 147 M CB -0.154 32.486 32.600 0.067 0.000 1.348 147 M HN 0.161 nan 8.290 nan 0.000 0.407 148 M N 0.100 119.867 119.600 0.278 0.000 2.159 148 M HA -0.165 4.315 4.480 -0.001 0.000 0.263 148 M C 2.045 178.561 176.300 0.360 0.000 1.063 148 M CA 2.149 57.671 55.300 0.371 0.000 1.110 148 M CB -0.524 32.384 32.600 0.513 0.000 1.374 148 M HN 0.286 nan 8.290 nan 0.000 0.411 149 A N -1.048 121.936 122.820 0.274 0.000 1.970 149 A HA -0.053 4.267 4.320 -0.001 0.000 0.216 149 A C 2.068 179.751 177.584 0.165 0.000 1.170 149 A CA 1.451 53.626 52.037 0.230 0.000 0.645 149 A CB -0.768 18.325 19.000 0.155 0.000 0.816 149 A HN 0.398 nan 8.150 nan 0.000 0.447 150 V N -0.454 119.551 119.914 0.151 0.000 3.174 150 V HA 0.034 4.153 4.120 -0.001 0.000 0.254 150 V C 2.176 178.337 176.094 0.112 0.000 1.120 150 V CA 0.773 63.145 62.300 0.120 0.000 1.114 150 V CB -0.283 31.613 31.823 0.122 0.000 0.756 150 V HN 0.563 nan 8.190 nan 0.000 0.467 151 L N 0.659 121.960 121.223 0.130 0.000 2.013 151 L HA -0.133 4.207 4.340 -0.001 0.000 0.212 151 L C -0.097 176.804 176.870 0.051 0.000 1.073 151 L CA 2.137 57.038 54.840 0.103 0.000 0.753 151 L CB -1.606 40.525 42.059 0.120 0.000 0.890 151 L HN 0.351 nan 8.230 nan 0.000 0.432 152 P HA -0.120 nan 4.420 nan 0.000 0.218 152 P C 1.502 178.894 177.300 0.154 0.000 1.149 152 P CA 1.340 64.427 63.100 -0.022 0.000 0.817 152 P CB -0.081 31.519 31.700 -0.166 0.000 0.785 153 T N -0.469 114.139 114.554 0.091 0.000 2.708 153 T HA -0.110 4.240 4.350 -0.001 0.000 0.266 153 T C 1.788 176.525 174.700 0.062 0.000 1.037 153 T CA 1.137 63.280 62.100 0.072 0.000 1.146 153 T CB -0.929 67.974 68.868 0.058 0.000 0.865 153 T HN 0.068 nan 8.240 nan 0.000 0.435 154 I N 0.835 121.444 120.570 0.065 0.000 2.142 154 I HA -0.168 4.002 4.170 -0.001 0.000 0.240 154 I C 2.550 178.701 176.117 0.057 0.000 1.078 154 I CA 0.992 62.324 61.300 0.053 0.000 1.343 154 I CB -0.552 37.486 38.000 0.063 0.000 1.046 154 I HN 0.066 nan 8.210 nan 0.000 0.405 155 V N 1.073 121.039 119.914 0.087 0.000 2.287 155 V HA -0.342 3.778 4.120 -0.001 0.000 0.248 155 V C 2.699 178.859 176.094 0.110 0.000 1.053 155 V CA 2.145 64.510 62.300 0.107 0.000 1.027 155 V CB -1.090 30.793 31.823 0.099 0.000 0.646 155 V HN 0.527 nan 8.190 nan 0.000 0.447 156 A N -0.297 122.604 122.820 0.134 0.000 1.902 156 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 156 A C 2.175 179.701 177.584 -0.097 0.000 1.181 156 A CA 1.930 53.913 52.037 -0.090 0.000 0.623 156 A CB -0.537 18.345 19.000 -0.197 0.000 0.818 156 A HN 0.507 nan 8.150 nan 0.000 0.443 157 I N -0.322 120.223 120.570 -0.043 0.000 2.179 157 I HA -0.256 3.914 4.170 -0.001 0.000 0.242 157 I C 2.317 178.410 176.117 -0.039 0.000 1.088 157 I CA 1.902 63.176 61.300 -0.044 0.000 1.357 157 I CB -0.340 37.646 38.000 -0.024 0.000 1.051 157 I HN 0.338 nan 8.210 nan 0.000 0.409 158 D N 0.545 120.934 120.400 -0.019 0.000 2.117 158 D HA -0.245 4.395 4.640 -0.001 0.000 0.197 158 D C 2.250 178.536 176.300 -0.023 0.000 0.987 158 D CA 1.335 55.326 54.000 -0.016 0.000 0.829 158 D CB -0.046 40.754 40.800 -0.000 0.000 0.961 158 D HN 0.199 nan 8.370 nan 0.000 0.460 159 M N -0.330 119.252 119.600 -0.029 0.000 2.086 159 M HA -0.150 4.330 4.480 -0.001 0.000 0.261 159 M C 2.170 178.440 176.300 -0.049 0.000 1.067 159 M CA 1.437 56.717 55.300 -0.033 0.000 1.116 159 M CB 0.036 32.606 32.600 -0.049 0.000 1.348 159 M HN -0.078 nan 8.290 nan 0.000 0.407 160 R N -0.654 119.798 120.500 -0.080 0.000 2.092 160 R HA -0.136 4.203 4.340 -0.001 0.000 0.231 160 R C 2.374 178.645 176.300 -0.047 0.000 1.119 160 R CA 1.490 57.543 56.100 -0.078 0.000 0.970 160 R CB -0.438 29.797 30.300 -0.108 0.000 0.864 160 R HN 0.452 nan 8.270 nan 0.000 0.440 161 R N 1.260 121.736 120.500 -0.040 0.000 2.096 161 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 161 R C 1.790 178.078 176.300 -0.020 0.000 1.127 161 R CA 1.506 57.589 56.100 -0.029 0.000 0.968 161 R CB -0.001 30.283 30.300 -0.026 0.000 0.861 161 R HN 0.104 nan 8.270 nan 0.000 0.440 162 R N -0.351 120.139 120.500 -0.017 0.000 2.235 162 R HA 0.006 4.345 4.340 -0.001 0.000 0.213 162 R C 1.712 178.009 176.300 -0.004 0.000 1.059 162 R CA 0.911 57.006 56.100 -0.009 0.000 0.997 162 R CB 0.045 30.340 30.300 -0.009 0.000 0.884 162 R HN 0.179 nan 8.270 nan 0.000 0.462 163 R N -0.395 120.100 120.500 -0.007 0.000 2.359 163 R HA 0.128 4.467 4.340 -0.001 0.000 0.231 163 R C 0.570 176.866 176.300 -0.006 0.000 0.913 163 R CA 0.477 56.576 56.100 -0.002 0.000 1.075 163 R CB 0.831 31.131 30.300 0.000 0.000 1.087 163 R HN 0.299 nan 8.270 nan 0.000 0.515 164 G N 1.259 110.053 108.800 -0.010 0.000 2.160 164 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.251 164 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.251 164 G C -0.116 174.774 174.900 -0.017 0.000 1.008 164 G CA -0.035 45.058 45.100 -0.012 0.000 0.724 164 G HN 0.170 nan 8.290 nan 0.000 0.514 165 L N 0.911 122.119 121.223 -0.025 0.000 2.334 165 L HA 0.606 4.945 4.340 -0.001 0.000 0.273 165 L C -1.574 175.272 176.870 -0.039 0.000 1.013 165 L CA -2.528 52.292 54.840 -0.033 0.000 0.816 165 L CB 1.930 43.965 42.059 -0.041 0.000 1.278 165 L HN -0.062 nan 8.230 nan 0.000 0.431 166 P HA 0.274 nan 4.420 nan 0.000 0.274 166 P C -2.683 174.586 177.300 -0.052 0.000 1.246 166 P CA -1.602 61.475 63.100 -0.039 0.000 0.795 166 P CB -0.239 31.442 31.700 -0.031 0.000 1.006 167 P HA 0.201 nan 4.420 nan 0.000 0.268 167 P C -0.324 176.943 177.300 -0.054 0.000 1.208 167 P CA 0.502 63.571 63.100 -0.052 0.000 0.777 167 P CB 0.270 31.950 31.700 -0.033 0.000 0.875 168 I N 1.164 121.692 120.570 -0.070 0.000 2.406 168 I HA 0.404 4.574 4.170 -0.001 0.000 0.290 168 I C 0.440 176.553 176.117 -0.006 0.000 0.999 168 I CA -1.040 60.226 61.300 -0.056 0.000 1.124 168 I CB 1.685 39.601 38.000 -0.141 0.000 1.289 168 I HN 0.337 nan 8.210 nan 0.000 0.441 169 A N 8.080 130.918 122.820 0.030 0.000 2.520 169 A HA 0.317 4.637 4.320 -0.001 0.000 0.235 169 A C -2.341 175.297 177.584 0.089 0.000 1.065 169 A CA -0.684 51.380 52.037 0.044 0.000 0.764 169 A CB -0.695 18.322 19.000 0.029 0.000 1.002 169 A HN 0.408 nan 8.150 nan 0.000 0.502 170 P HA 0.072 nan 4.420 nan 0.000 0.268 170 P C -0.524 176.842 177.300 0.109 0.000 1.205 170 P CA 0.434 63.593 63.100 0.098 0.000 0.771 170 P CB 0.321 32.061 31.700 0.068 0.000 0.858 171 H N 2.019 121.105 119.070 0.028 0.000 2.551 171 H HA 0.184 4.740 4.556 -0.001 0.000 0.321 171 H C 0.717 176.039 175.328 -0.010 0.000 1.028 171 H CA -0.163 55.873 56.048 -0.021 0.000 1.215 171 H CB 1.088 30.768 29.762 -0.137 0.000 1.414 171 H HN 0.323 nan 8.280 nan 0.000 0.480 172 S N 1.778 117.532 115.700 0.091 0.000 2.607 172 S HA -0.006 4.463 4.470 -0.001 0.000 0.224 172 S C 1.728 176.437 174.600 0.182 0.000 0.969 172 S CA 0.365 58.632 58.200 0.113 0.000 0.927 172 S CB 0.115 63.336 63.200 0.035 0.000 0.772 172 S HN 0.622 nan 8.310 nan 0.000 0.533 173 G N 0.659 109.699 108.800 0.400 0.000 3.088 173 G HA2 0.420 4.379 3.960 -0.001 0.000 0.217 173 G HA3 0.420 4.379 3.960 -0.001 0.000 0.217 173 G C 0.164 175.107 174.900 0.073 0.000 1.159 173 G CA -0.333 44.914 45.100 0.245 0.000 0.760 173 G HN 0.461 nan 8.290 nan 0.000 0.550 174 L N 0.724 121.984 121.223 0.060 0.000 2.334 174 L HA 0.620 4.959 4.340 -0.001 0.000 0.276 174 L C 1.031 177.949 176.870 0.081 0.000 1.014 174 L CA -1.138 53.692 54.840 -0.017 0.000 0.815 174 L CB 1.898 43.881 42.059 -0.126 0.000 1.268 174 L HN 0.085 nan 8.230 nan 0.000 0.428 175 G N -0.224 108.640 108.800 0.105 0.000 2.653 175 G HA2 0.010 3.970 3.960 -0.001 0.000 0.265 175 G HA3 0.010 3.970 3.960 -0.001 0.000 0.265 175 G C 0.297 175.343 174.900 0.244 0.000 1.237 175 G CA -0.011 45.200 45.100 0.185 0.000 0.946 175 G HN 0.676 nan 8.290 nan 0.000 0.522 176 Y N 0.824 121.249 120.300 0.209 0.000 2.014 176 Y HA -0.273 4.277 4.550 -0.001 0.000 0.272 176 Y C 2.911 178.974 175.900 0.272 0.000 1.164 176 Y CA 3.228 61.478 58.100 0.250 0.000 1.114 176 Y CB -0.480 38.179 38.460 0.331 0.000 0.961 176 Y HN 0.421 nan 8.280 nan 0.000 0.489 177 A N -0.089 123.067 122.820 0.560 0.000 1.877 177 A HA -0.248 4.072 4.320 -0.001 0.000 0.216 177 A C 2.125 179.904 177.584 0.326 0.000 1.186 177 A CA 1.989 54.379 52.037 0.589 0.000 0.620 177 A CB -0.839 18.500 19.000 0.565 0.000 0.822 177 A HN 0.713 nan 8.150 nan 0.000 0.443 178 Q N -0.965 118.967 119.800 0.220 0.000 2.079 178 Q HA -0.212 4.128 4.340 -0.001 0.000 0.200 178 Q C 2.117 178.166 176.000 0.082 0.000 0.974 178 Q CA 1.529 57.403 55.803 0.118 0.000 0.840 178 Q CB -0.293 28.485 28.738 0.066 0.000 0.898 178 Q HN 0.777 nan 8.270 nan 0.000 0.430 179 N N 0.522 119.270 118.700 0.080 0.000 2.104 179 N HA -0.208 4.532 4.740 -0.001 0.000 0.190 179 N C 1.401 176.945 175.510 0.056 0.000 1.024 179 N CA 1.232 54.322 53.050 0.068 0.000 0.853 179 N CB -0.259 38.264 38.487 0.061 0.000 1.008 179 N HN 0.246 nan 8.380 nan 0.000 0.424 180 F N 0.432 120.293 119.950 -0.149 0.000 2.146 180 F HA 0.005 4.532 4.527 -0.000 0.000 0.298 180 F C 1.773 177.426 175.800 -0.244 0.000 1.096 180 F CA 0.940 58.794 58.000 -0.243 0.000 1.275 180 F CB -0.044 38.756 39.000 -0.333 0.000 1.008 180 F HN 0.050 nan 8.300 nan 0.000 0.480 181 L N -0.427 120.645 121.223 -0.252 0.000 2.056 181 L HA -0.257 4.082 4.340 -0.001 0.000 0.207 181 L C 2.697 179.475 176.870 -0.153 0.000 1.078 181 L CA 1.624 56.330 54.840 -0.224 0.000 0.749 181 L CB -1.204 40.849 42.059 -0.009 0.000 0.901 181 L HN 0.297 nan 8.230 nan 0.000 0.433 182 H N 0.366 119.355 119.070 -0.136 0.000 2.353 182 H HA -0.162 4.394 4.556 -0.001 0.000 0.300 182 H C 2.258 177.491 175.328 -0.158 0.000 1.090 182 H CA 1.753 57.745 56.048 -0.094 0.000 1.327 182 H CB 0.098 29.823 29.762 -0.062 0.000 1.383 182 H HN 0.287 nan 8.280 nan 0.000 0.508 183 M N -0.496 118.981 119.600 -0.205 0.000 2.296 183 M HA -0.173 4.306 4.480 -0.001 0.000 0.265 183 M C 2.714 178.737 176.300 -0.462 0.000 1.064 183 M CA 0.932 56.065 55.300 -0.277 0.000 1.109 183 M CB -0.042 32.458 32.600 -0.167 0.000 1.396 183 M HN 0.343 nan 8.290 nan 0.000 0.430 184 C N -0.811 118.049 119.300 -0.734 0.000 2.522 184 C HA -0.034 4.425 4.460 -0.001 0.000 0.280 184 C C 2.123 176.606 174.990 -0.845 0.000 1.303 184 C CA 0.543 58.957 59.018 -1.006 0.000 1.709 184 C CB -0.626 26.098 27.740 -1.694 0.000 2.071 184 C HN 0.468 nan 8.230 nan 0.000 0.492 185 F N -0.255 119.525 119.950 -0.283 0.000 2.724 185 F HA 0.354 4.880 4.527 -0.001 0.000 0.306 185 F C 1.961 177.620 175.800 -0.235 0.000 1.100 185 F CA 0.697 58.559 58.000 -0.229 0.000 1.255 185 F CB -0.756 38.115 39.000 -0.215 0.000 1.072 185 F HN 0.270 nan 8.300 nan 0.000 0.589 186 G N 0.490 109.153 108.800 -0.228 0.000 2.179 186 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.260 186 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.260 186 G C 0.176 174.963 174.900 -0.188 0.000 0.977 186 G CA 0.293 45.194 45.100 -0.332 0.000 0.641 186 G HN 0.383 nan 8.290 nan 0.000 0.533 187 E N -0.439 119.743 120.200 -0.030 0.000 2.343 187 E HA 0.387 4.736 4.350 -0.001 0.000 0.288 187 E C -0.216 176.449 176.600 0.108 0.000 0.907 187 E CA -0.744 55.709 56.400 0.090 0.000 0.792 187 E CB 2.081 31.795 29.700 0.023 0.000 1.275 187 E HN 0.149 nan 8.360 nan 0.000 0.402 188 V N 6.109 126.101 119.914 0.129 0.000 2.458 188 V HA 0.076 4.195 4.120 -0.001 0.000 0.287 188 V C -1.423 174.681 176.094 0.016 0.000 1.009 188 V CA -0.509 61.832 62.300 0.069 0.000 1.091 188 V CB -0.157 31.684 31.823 0.030 0.000 0.960 188 V HN 0.580 nan 8.190 nan 0.000 0.476 189 P HA 0.210 nan 4.420 nan 0.000 0.289 189 P C -0.152 177.124 177.300 -0.040 0.000 1.299 189 P CA -0.728 62.333 63.100 -0.065 0.000 0.766 189 P CB 0.578 32.195 31.700 -0.138 0.000 1.226 190 E N -1.147 119.020 120.200 -0.054 0.000 2.422 190 E HA 0.033 4.383 4.350 -0.001 0.000 0.260 190 E C 0.415 177.006 176.600 -0.015 0.000 1.108 190 E CA -0.318 56.061 56.400 -0.034 0.000 0.943 190 E CB -0.398 29.276 29.700 -0.043 0.000 0.961 190 E HN 0.239 nan 8.360 nan 0.000 0.443 191 T N 1.569 116.120 114.554 -0.005 0.000 2.849 191 T HA -0.194 4.155 4.350 -0.001 0.000 0.270 191 T C 1.652 176.362 174.700 0.016 0.000 1.066 191 T CA 1.437 63.544 62.100 0.011 0.000 1.130 191 T CB -0.248 68.624 68.868 0.007 0.000 0.864 191 T HN 0.614 nan 8.240 nan 0.000 0.481 192 A N 0.800 123.620 122.820 0.001 0.000 1.929 192 A HA 0.025 4.345 4.320 -0.001 0.000 0.216 192 A C 2.553 180.145 177.584 0.014 0.000 1.176 192 A CA 1.031 53.068 52.037 0.000 0.000 0.628 192 A CB -0.725 18.265 19.000 -0.016 0.000 0.816 192 A HN 0.375 nan 8.150 nan 0.000 0.444 193 V N -0.357 119.558 119.914 0.002 0.000 2.323 193 V HA -0.193 3.927 4.120 -0.001 0.000 0.244 193 V C 2.572 178.725 176.094 0.098 0.000 1.041 193 V CA 1.833 64.139 62.300 0.010 0.000 1.025 193 V CB -0.781 30.998 31.823 -0.073 0.000 0.656 193 V HN 0.352 nan 8.190 nan 0.000 0.451 194 V N -0.283 119.689 119.914 0.096 0.000 2.287 194 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 194 V C 2.675 178.891 176.094 0.202 0.000 1.053 194 V CA 2.489 64.894 62.300 0.174 0.000 1.027 194 V CB -0.836 31.061 31.823 0.124 0.000 0.646 194 V HN 0.596 nan 8.190 nan 0.000 0.447 195 S N -0.366 115.405 115.700 0.119 0.000 2.368 195 S HA -0.187 4.282 4.470 -0.001 0.000 0.225 195 S C 2.108 176.759 174.600 0.085 0.000 1.030 195 S CA 1.658 59.911 58.200 0.088 0.000 0.999 195 S CB -0.348 62.879 63.200 0.045 0.000 0.844 195 S HN 0.625 nan 8.310 nan 0.000 0.459 196 A N 0.353 123.229 122.820 0.093 0.000 1.930 196 A HA 0.040 4.359 4.320 -0.001 0.000 0.217 196 A C 1.951 179.620 177.584 0.142 0.000 1.175 196 A CA 1.440 53.525 52.037 0.080 0.000 0.627 196 A CB -0.976 18.064 19.000 0.066 0.000 0.815 196 A HN 0.664 nan 8.150 nan 0.000 0.443 197 F N 0.876 120.888 119.950 0.104 0.000 2.102 197 F HA -0.154 4.372 4.527 -0.001 0.000 0.298 197 F C 2.146 178.013 175.800 0.111 0.000 1.105 197 F CA 2.189 60.288 58.000 0.164 0.000 1.239 197 F CB -0.393 38.748 39.000 0.234 0.000 0.991 197 F HN 0.397 nan 8.300 nan 0.000 0.474 198 E N -0.243 119.959 120.200 0.004 0.000 2.077 198 E HA -0.259 4.091 4.350 -0.001 0.000 0.193 198 E C 2.204 178.735 176.600 -0.115 0.000 0.989 198 E CA 1.620 57.971 56.400 -0.081 0.000 0.800 198 E CB -0.205 29.558 29.700 0.104 0.000 0.746 198 E HN 0.603 nan 8.360 nan 0.000 0.452 199 Q N -0.162 119.598 119.800 -0.067 0.000 2.084 199 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 199 Q C 2.388 178.301 176.000 -0.144 0.000 0.978 199 Q CA 1.510 57.266 55.803 -0.078 0.000 0.844 199 Q CB -0.251 28.450 28.738 -0.063 0.000 0.898 199 Q HN 0.215 nan 8.270 nan 0.000 0.426 200 S N 0.218 115.804 115.700 -0.190 0.000 2.368 200 S HA -0.140 4.330 4.470 -0.001 0.000 0.225 200 S C 1.961 176.396 174.600 -0.275 0.000 1.030 200 S CA 0.940 58.977 58.200 -0.271 0.000 0.999 200 S CB -0.001 63.125 63.200 -0.123 0.000 0.844 200 S HN 0.221 nan 8.310 nan 0.000 0.459 201 M N 0.679 120.042 119.600 -0.396 0.000 2.202 201 M HA -0.010 4.470 4.480 -0.001 0.000 0.262 201 M C 2.027 178.314 176.300 -0.022 0.000 1.063 201 M CA 1.211 56.259 55.300 -0.421 0.000 1.097 201 M CB -1.226 30.800 32.600 -0.958 0.000 1.382 201 M HN 0.419 nan 8.290 nan 0.000 0.413 202 I N -0.486 120.109 120.570 0.042 0.000 2.400 202 I HA -0.224 3.946 4.170 -0.001 0.000 0.248 202 I C 2.140 178.376 176.117 0.198 0.000 1.109 202 I CA 0.608 62.024 61.300 0.192 0.000 1.425 202 I CB -0.164 37.905 38.000 0.114 0.000 1.094 202 I HN 0.163 nan 8.210 nan 0.000 0.425 203 L N -0.725 120.514 121.223 0.027 0.000 2.201 203 L HA -0.197 4.142 4.340 -0.001 0.000 0.212 203 L C 1.942 178.860 176.870 0.080 0.000 1.105 203 L CA 1.026 55.855 54.840 -0.019 0.000 0.775 203 L CB -0.425 41.512 42.059 -0.204 0.000 0.913 203 L HN 0.266 nan 8.230 nan 0.000 0.440 204 Y N -0.474 119.816 120.300 -0.016 0.000 2.466 204 Y HA 0.193 4.743 4.550 -0.001 0.000 0.272 204 Y C 2.267 178.236 175.900 0.114 0.000 1.169 204 Y CA -0.292 57.777 58.100 -0.052 0.000 1.285 204 Y CB -0.459 37.855 38.460 -0.243 0.000 1.078 204 Y HN 0.048 nan 8.280 nan 0.000 0.523 205 A N -0.123 122.876 122.820 0.299 0.000 1.972 205 A HA -0.064 4.256 4.320 -0.001 0.000 0.219 205 A C 0.547 178.122 177.584 -0.015 0.000 1.169 205 A CA 1.749 53.854 52.037 0.114 0.000 0.635 205 A CB -0.140 18.865 19.000 0.009 0.000 0.810 205 A HN 0.274 nan 8.150 nan 0.000 0.446 206 E N -2.298 117.960 120.200 0.097 0.000 2.381 206 E HA 0.395 4.745 4.350 -0.001 0.000 0.286 206 E C -1.076 175.794 176.600 0.449 0.000 0.960 206 E CA -0.552 55.902 56.400 0.090 0.000 0.793 206 E CB 0.515 29.985 29.700 -0.384 0.000 1.225 206 E HN 0.244 nan 8.360 nan 0.000 0.420 207 H N 3.344 122.591 119.070 0.296 0.000 3.510 207 H HA 0.345 4.901 4.556 -0.000 0.000 0.209 207 H C 0.339 175.823 175.328 0.260 0.000 1.326 207 H CA 0.362 56.602 56.048 0.320 0.000 1.236 207 H CB 0.223 30.204 29.762 0.365 0.000 2.594 207 H HN 0.966 nan 8.280 nan 0.000 0.527 208 G N 0.961 109.885 108.800 0.206 0.000 2.575 208 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.267 208 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.267 208 G C -0.132 174.902 174.900 0.223 0.000 1.264 208 G CA 0.139 45.317 45.100 0.130 0.000 0.935 208 G HN 0.247 nan 8.290 nan 0.000 0.568 209 F N 3.048 122.958 119.950 -0.067 0.000 2.913 209 F HA 0.240 4.767 4.527 -0.001 0.000 0.306 209 F C 1.514 177.286 175.800 -0.046 0.000 1.205 209 F CA -0.811 57.145 58.000 -0.073 0.000 1.359 209 F CB -1.611 37.326 39.000 -0.105 0.000 1.260 209 F HN 0.589 nan 8.300 nan 0.000 0.545 210 N N -0.237 118.586 118.700 0.204 0.000 2.297 210 N HA 0.161 4.901 4.740 -0.001 0.000 0.232 210 N C 1.376 176.960 175.510 0.122 0.000 1.311 210 N CA 0.372 53.499 53.050 0.129 0.000 0.897 210 N CB 0.616 39.257 38.487 0.256 0.000 1.137 210 N HN 0.094 nan 8.380 nan 0.000 0.449 211 A N 0.324 123.117 122.820 -0.044 0.000 1.883 211 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 211 A C 2.285 179.978 177.584 0.182 0.000 1.186 211 A CA 2.257 54.327 52.037 0.054 0.000 0.624 211 A CB -1.599 17.363 19.000 -0.064 0.000 0.822 211 A HN 0.855 nan 8.150 nan 0.000 0.444 212 S N -1.412 114.508 115.700 0.367 0.000 2.387 212 S HA -0.124 4.345 4.470 -0.001 0.000 0.226 212 S C 1.869 176.493 174.600 0.039 0.000 1.026 212 S CA 1.827 60.169 58.200 0.236 0.000 0.972 212 S CB -1.109 62.339 63.200 0.412 0.000 0.814 212 S HN 0.461 nan 8.310 nan 0.000 0.477 213 T N 1.608 116.346 114.554 0.305 0.000 2.777 213 T HA 0.043 4.392 4.350 -0.001 0.000 0.266 213 T C 1.287 175.981 174.700 -0.009 0.000 1.040 213 T CA 1.365 63.574 62.100 0.181 0.000 1.141 213 T CB -0.536 68.429 68.868 0.163 0.000 0.868 213 T HN 0.439 nan 8.240 nan 0.000 0.444 214 F N 2.185 122.050 119.950 -0.142 0.000 2.186 214 F HA 0.108 4.635 4.527 -0.001 0.000 0.299 214 F C 2.397 178.084 175.800 -0.189 0.000 1.090 214 F CA 0.525 58.389 58.000 -0.228 0.000 1.307 214 F CB -0.833 38.069 39.000 -0.163 0.000 1.019 214 F HN 0.135 nan 8.300 nan 0.000 0.489 215 A N 0.508 123.211 122.820 -0.195 0.000 1.892 215 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 215 A C 2.474 179.859 177.584 -0.332 0.000 1.188 215 A CA 2.186 54.051 52.037 -0.287 0.000 0.631 215 A CB -1.613 17.266 19.000 -0.201 0.000 0.822 215 A HN 0.475 nan 8.150 nan 0.000 0.447 216 A N -0.430 122.191 122.820 -0.333 0.000 1.933 216 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 216 A C 2.257 179.700 177.584 -0.235 0.000 1.175 216 A CA 1.613 53.470 52.037 -0.299 0.000 0.628 216 A CB -0.444 18.370 19.000 -0.310 0.000 0.814 216 A HN 0.588 nan 8.150 nan 0.000 0.444 217 R N -0.820 119.518 120.500 -0.270 0.000 2.073 217 R HA -0.029 4.311 4.340 -0.001 0.000 0.229 217 R C 2.036 178.143 176.300 -0.321 0.000 1.120 217 R CA 1.254 57.198 56.100 -0.261 0.000 0.967 217 R CB -0.547 29.582 30.300 -0.285 0.000 0.862 217 R HN 0.382 nan 8.270 nan 0.000 0.436 218 V N 0.748 120.369 119.914 -0.488 0.000 2.287 218 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 218 V C 2.370 178.313 176.094 -0.253 0.000 1.053 218 V CA 1.709 63.754 62.300 -0.425 0.000 1.027 218 V CB -0.379 31.130 31.823 -0.524 0.000 0.646 218 V HN 0.119 nan 8.190 nan 0.000 0.447 219 V N -0.183 119.594 119.914 -0.228 0.000 2.295 219 V HA -0.287 3.833 4.120 -0.001 0.000 0.246 219 V C 2.571 178.590 176.094 -0.124 0.000 1.049 219 V CA 2.655 64.860 62.300 -0.158 0.000 1.024 219 V CB -1.061 30.671 31.823 -0.152 0.000 0.648 219 V HN 0.615 nan 8.190 nan 0.000 0.447 220 T N 0.408 114.885 114.554 -0.128 0.000 2.803 220 T HA -0.173 4.176 4.350 -0.001 0.000 0.269 220 T C 2.006 176.658 174.700 -0.079 0.000 1.052 220 T CA 1.757 63.803 62.100 -0.090 0.000 1.136 220 T CB -0.351 68.471 68.868 -0.077 0.000 0.864 220 T HN 0.740 nan 8.240 nan 0.000 0.467 221 S N 1.568 117.207 115.700 -0.102 0.000 2.474 221 S HA -0.095 4.374 4.470 -0.001 0.000 0.235 221 S C 2.022 176.584 174.600 -0.063 0.000 0.997 221 S CA 1.285 59.437 58.200 -0.080 0.000 0.949 221 S CB -0.784 62.356 63.200 -0.099 0.000 0.766 221 S HN 0.664 nan 8.310 nan 0.000 0.517 222 T N -1.744 112.770 114.554 -0.067 0.000 3.129 222 T HA 0.245 4.594 4.350 -0.001 0.000 0.251 222 T C 0.649 175.324 174.700 -0.041 0.000 1.117 222 T CA 0.309 62.378 62.100 -0.052 0.000 1.034 222 T CB -0.630 68.205 68.868 -0.055 0.000 0.968 222 T HN 0.516 nan 8.240 nan 0.000 0.526 223 Q N -0.121 119.654 119.800 -0.040 0.000 2.424 223 Q HA -0.161 4.178 4.340 -0.001 0.000 0.234 223 Q C 0.324 176.306 176.000 -0.030 0.000 0.748 223 Q CA 0.583 56.367 55.803 -0.032 0.000 1.286 223 Q CB -2.302 26.422 28.738 -0.024 0.000 1.494 223 Q HN 0.607 nan 8.270 nan 0.000 0.683 224 S N 0.954 116.632 115.700 -0.037 0.000 2.587 224 S HA 0.090 4.559 4.470 -0.001 0.000 0.260 224 S C 0.215 174.800 174.600 -0.024 0.000 1.353 224 S CA 0.035 58.217 58.200 -0.031 0.000 0.995 224 S CB 0.529 63.705 63.200 -0.040 0.000 0.912 224 S HN 0.338 nan 8.310 nan 0.000 0.568 225 D N 0.975 121.371 120.400 -0.005 0.000 2.388 225 D HA 0.105 4.744 4.640 -0.001 0.000 0.254 225 D C 1.475 177.780 176.300 0.008 0.000 1.111 225 D CA -0.636 53.373 54.000 0.016 0.000 0.993 225 D CB 0.748 41.586 40.800 0.062 0.000 1.118 225 D HN 0.542 nan 8.370 nan 0.000 0.502 226 I N -0.022 120.542 120.570 -0.010 0.000 2.361 226 I HA -0.313 3.857 4.170 -0.001 0.000 0.251 226 I C 1.625 177.683 176.117 -0.098 0.000 1.133 226 I CA 1.086 62.335 61.300 -0.084 0.000 1.413 226 I CB -0.063 37.843 38.000 -0.158 0.000 1.073 226 I HN 0.365 nan 8.210 nan 0.000 0.424 227 Y N 0.331 120.618 120.300 -0.021 0.000 2.200 227 Y HA -0.212 4.338 4.550 -0.001 0.000 0.290 227 Y C 2.876 178.753 175.900 -0.039 0.000 1.137 227 Y CA 1.677 59.767 58.100 -0.016 0.000 1.163 227 Y CB -0.647 37.807 38.460 -0.011 0.000 0.988 227 Y HN 0.118 nan 8.280 nan 0.000 0.518 228 S N -0.181 115.578 115.700 0.099 0.000 2.368 228 S HA -0.241 4.229 4.470 -0.001 0.000 0.225 228 S C 2.319 176.886 174.600 -0.055 0.000 1.030 228 S CA 1.043 59.250 58.200 0.011 0.000 0.999 228 S CB -0.653 62.543 63.200 -0.006 0.000 0.844 228 S HN 0.523 nan 8.310 nan 0.000 0.459 229 A N 1.126 123.901 122.820 -0.076 0.000 1.858 229 A HA -0.047 4.273 4.320 -0.001 0.000 0.216 229 A C 2.356 179.802 177.584 -0.230 0.000 1.190 229 A CA 1.577 53.526 52.037 -0.147 0.000 0.617 229 A CB -1.005 17.920 19.000 -0.125 0.000 0.827 229 A HN 0.331 nan 8.150 nan 0.000 0.443 230 V N -0.058 119.748 119.914 -0.180 0.000 2.287 230 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 230 V C 2.754 178.699 176.094 -0.247 0.000 1.053 230 V CA 2.526 64.688 62.300 -0.230 0.000 1.027 230 V CB -1.333 30.472 31.823 -0.030 0.000 0.646 230 V HN 0.623 nan 8.190 nan 0.000 0.447 231 T N 0.234 114.726 114.554 -0.103 0.000 2.759 231 T HA -0.149 4.200 4.350 -0.001 0.000 0.269 231 T C 1.860 176.475 174.700 -0.141 0.000 1.042 231 T CA 1.555 63.614 62.100 -0.069 0.000 1.140 231 T CB -0.629 68.238 68.868 -0.001 0.000 0.864 231 T HN 0.644 nan 8.240 nan 0.000 0.455 232 G N 1.123 109.810 108.800 -0.188 0.000 2.414 232 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.215 232 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.215 232 G C 1.872 176.589 174.900 -0.304 0.000 1.188 232 G CA 0.866 45.840 45.100 -0.209 0.000 0.783 232 G HN 0.570 nan 8.290 nan 0.000 0.537 233 A N 0.931 123.430 122.820 -0.535 0.000 1.892 233 A HA -0.072 4.247 4.320 -0.001 0.000 0.218 233 A C 2.416 179.594 177.584 -0.676 0.000 1.188 233 A CA 1.584 53.088 52.037 -0.889 0.000 0.631 233 A CB -0.498 17.295 19.000 -2.012 0.000 0.822 233 A HN 0.383 nan 8.150 nan 0.000 0.447 234 I N -0.329 119.921 120.570 -0.534 0.000 2.264 234 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 234 I C 2.646 178.721 176.117 -0.069 0.000 1.111 234 I CA 1.200 62.433 61.300 -0.110 0.000 1.382 234 I CB -0.513 37.490 38.000 0.005 0.000 1.060 234 I HN 0.421 nan 8.210 nan 0.000 0.418 235 G N 0.183 108.920 108.800 -0.106 0.000 2.402 235 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.216 235 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.216 235 G C 1.859 176.733 174.900 -0.044 0.000 1.162 235 G CA 0.763 45.827 45.100 -0.060 0.000 0.777 235 G HN 0.491 nan 8.290 nan 0.000 0.539 236 A N 0.499 123.284 122.820 -0.058 0.000 1.877 236 A HA 0.035 4.354 4.320 -0.001 0.000 0.216 236 A C 2.356 179.986 177.584 0.076 0.000 1.186 236 A CA 1.638 53.687 52.037 0.021 0.000 0.620 236 A CB -0.540 18.479 19.000 0.033 0.000 0.822 236 A HN 0.408 nan 8.150 nan 0.000 0.443 237 L N 0.069 121.287 121.223 -0.008 0.000 2.187 237 L HA -0.165 4.175 4.340 -0.001 0.000 0.213 237 L C 2.315 179.114 176.870 -0.118 0.000 1.100 237 L CA 2.446 57.158 54.840 -0.212 0.000 0.765 237 L CB -0.426 41.503 42.059 -0.217 0.000 0.904 237 L HN 0.511 nan 8.230 nan 0.000 0.437 238 K N -0.321 120.059 120.400 -0.034 0.000 2.097 238 K HA -0.060 4.260 4.320 -0.001 0.000 0.206 238 K C 1.009 177.605 176.600 -0.006 0.000 1.049 238 K CA 0.771 57.042 56.287 -0.026 0.000 0.933 238 K CB -0.505 31.962 32.500 -0.056 0.000 0.717 238 K HN 0.432 nan 8.250 nan 0.000 0.442 239 G N -0.505 108.314 108.800 0.033 0.000 2.491 239 G HA2 0.130 4.090 3.960 -0.001 0.000 0.238 239 G HA3 0.130 4.090 3.960 -0.001 0.000 0.238 239 G C 0.848 175.810 174.900 0.103 0.000 1.277 239 G CA 0.162 45.295 45.100 0.055 0.000 0.851 239 G HN 0.484 nan 8.290 nan 0.000 0.573 240 R N 1.292 121.847 120.500 0.092 0.000 2.193 240 R HA 0.039 4.379 4.340 -0.001 0.000 0.229 240 R C 2.145 178.535 176.300 0.150 0.000 1.110 240 R CA 1.628 57.804 56.100 0.128 0.000 0.988 240 R CB -0.928 29.439 30.300 0.112 0.000 0.871 240 R HN 0.628 nan 8.270 nan 0.000 0.458 241 L N -0.607 120.695 121.223 0.131 0.000 2.599 241 L HA 0.131 4.471 4.340 -0.001 0.000 0.230 241 L C 1.449 178.426 176.870 0.178 0.000 1.141 241 L CA 0.302 55.218 54.840 0.126 0.000 0.877 241 L CB -0.266 41.836 42.059 0.073 0.000 1.009 241 L HN 0.514 nan 8.230 nan 0.000 0.447 242 H N -0.732 118.399 119.070 0.101 0.000 4.439 242 H HA 0.304 4.859 4.556 -0.001 0.000 0.333 242 H C 1.415 176.851 175.328 0.180 0.000 1.354 242 H CA 0.237 56.357 56.048 0.119 0.000 0.910 242 H CB -0.006 29.797 29.762 0.068 0.000 1.131 242 H HN -0.182 nan 8.280 nan 0.000 0.641 243 G N -0.566 108.275 108.800 0.068 0.000 2.479 243 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.220 243 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.220 243 G C 1.456 176.503 174.900 0.244 0.000 1.115 243 G CA 0.812 45.976 45.100 0.106 0.000 0.757 243 G HN 0.607 nan 8.290 nan 0.000 0.560 244 G N 0.748 109.656 108.800 0.180 0.000 2.498 244 G HA2 0.102 4.062 3.960 -0.001 0.000 0.219 244 G HA3 0.102 4.062 3.960 -0.001 0.000 0.219 244 G C 1.845 176.891 174.900 0.243 0.000 1.119 244 G CA 1.204 46.422 45.100 0.197 0.000 0.766 244 G HN 0.584 nan 8.290 nan 0.000 0.552 245 A N 1.984 124.961 122.820 0.261 0.000 2.019 245 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 245 A C 2.240 179.990 177.584 0.276 0.000 1.164 245 A CA 1.986 54.178 52.037 0.260 0.000 0.644 245 A CB -0.414 18.739 19.000 0.255 0.000 0.805 245 A HN 0.544 nan 8.150 nan 0.000 0.449 246 N N 0.522 119.409 118.700 0.311 0.000 2.142 246 N HA -0.212 4.528 4.740 -0.001 0.000 0.186 246 N C 1.549 177.300 175.510 0.401 0.000 1.023 246 N CA 1.761 54.997 53.050 0.310 0.000 0.852 246 N CB -0.791 37.863 38.487 0.278 0.000 0.998 246 N HN 0.690 nan 8.380 nan 0.000 0.424 247 E N 0.488 120.917 120.200 0.383 0.000 2.051 247 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 247 E C 1.835 178.498 176.600 0.106 0.000 0.991 247 E CA 1.355 57.857 56.400 0.170 0.000 0.799 247 E CB -0.296 29.505 29.700 0.169 0.000 0.748 247 E HN 0.451 nan 8.360 nan 0.000 0.449 248 A N 0.646 123.610 122.820 0.240 0.000 1.933 248 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 248 A C 2.425 180.155 177.584 0.243 0.000 1.175 248 A CA 1.424 53.629 52.037 0.280 0.000 0.628 248 A CB -0.708 18.448 19.000 0.261 0.000 0.814 248 A HN 0.245 nan 8.150 nan 0.000 0.444 249 V N -0.710 119.342 119.914 0.230 0.000 2.287 249 V HA -0.327 3.793 4.120 -0.001 0.000 0.248 249 V C 2.575 178.718 176.094 0.083 0.000 1.053 249 V CA 2.535 64.972 62.300 0.229 0.000 1.027 249 V CB -0.612 31.370 31.823 0.266 0.000 0.646 249 V HN 0.652 nan 8.190 nan 0.000 0.447 250 M N -0.943 118.651 119.600 -0.010 0.000 2.099 250 M HA -0.121 4.358 4.480 -0.001 0.000 0.262 250 M C 2.115 178.257 176.300 -0.263 0.000 1.067 250 M CA 1.745 56.904 55.300 -0.234 0.000 1.124 250 M CB -0.850 31.610 32.600 -0.234 0.000 1.353 250 M HN 0.399 nan 8.290 nan 0.000 0.410 251 H N 0.162 119.178 119.070 -0.090 0.000 2.319 251 H HA -0.162 4.394 4.556 -0.001 0.000 0.297 251 H C 1.768 177.090 175.328 -0.010 0.000 1.097 251 H CA 2.000 58.021 56.048 -0.046 0.000 1.285 251 H CB -0.735 29.042 29.762 0.025 0.000 1.368 251 H HN 0.386 nan 8.280 nan 0.000 0.495 252 D N 0.285 120.791 120.400 0.176 0.000 2.104 252 D HA -0.141 4.499 4.640 -0.001 0.000 0.194 252 D C 2.424 178.628 176.300 -0.160 0.000 0.994 252 D CA 0.830 54.894 54.000 0.107 0.000 0.830 252 D CB -0.372 40.577 40.800 0.248 0.000 0.959 252 D HN 0.311 nan 8.370 nan 0.000 0.452 253 M N -0.213 119.310 119.600 -0.129 0.000 2.159 253 M HA -0.104 4.376 4.480 -0.001 0.000 0.263 253 M C 2.199 178.503 176.300 0.006 0.000 1.063 253 M CA 0.966 56.202 55.300 -0.107 0.000 1.110 253 M CB -0.136 32.388 32.600 -0.126 0.000 1.374 253 M HN 0.014 nan 8.290 nan 0.000 0.411 254 I N -0.203 120.316 120.570 -0.085 0.000 2.315 254 I HA -0.262 3.907 4.170 -0.001 0.000 0.248 254 I C 2.447 178.604 176.117 0.067 0.000 1.117 254 I CA 1.197 62.524 61.300 0.046 0.000 1.404 254 I CB -0.285 37.691 38.000 -0.040 0.000 1.071 254 I HN 0.357 nan 8.210 nan 0.000 0.419 255 E N 1.453 121.667 120.200 0.023 0.000 2.072 255 E HA -0.208 4.141 4.350 -0.001 0.000 0.191 255 E C 2.327 178.899 176.600 -0.047 0.000 0.985 255 E CA 1.176 57.602 56.400 0.044 0.000 0.801 255 E CB 0.014 29.800 29.700 0.143 0.000 0.750 255 E HN 0.438 nan 8.360 nan 0.000 0.452 256 I N -0.019 120.397 120.570 -0.257 0.000 2.163 256 I HA -0.236 3.934 4.170 -0.001 0.000 0.243 256 I C 2.203 178.272 176.117 -0.081 0.000 1.085 256 I CA 1.360 62.472 61.300 -0.313 0.000 1.347 256 I CB -0.494 37.214 38.000 -0.487 0.000 1.044 256 I HN 0.535 nan 8.210 nan 0.000 0.408 257 G N -0.072 108.728 108.800 -0.000 0.000 2.779 257 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.230 257 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.230 257 G C 0.308 175.182 174.900 -0.043 0.000 1.243 257 G CA 0.518 45.632 45.100 0.023 0.000 0.769 257 G HN 0.457 nan 8.290 nan 0.000 0.516 258 D N 0.020 120.394 120.400 -0.043 0.000 2.934 258 D HA 0.411 5.050 4.640 -0.001 0.000 0.230 258 D C -1.739 174.541 176.300 -0.032 0.000 1.204 258 D CA -1.132 52.834 54.000 -0.057 0.000 0.873 258 D CB 2.145 42.921 40.800 -0.040 0.000 1.645 258 D HN 0.009 nan 8.370 nan 0.000 0.502 259 P HA -0.159 nan 4.420 nan 0.000 0.218 259 P C 1.053 178.362 177.300 0.016 0.000 1.146 259 P CA 1.004 64.106 63.100 0.003 0.000 0.820 259 P CB 0.197 31.898 31.700 0.002 0.000 0.778 260 A N 0.237 123.063 122.820 0.009 0.000 1.969 260 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 260 A C 2.106 179.712 177.584 0.038 0.000 1.169 260 A CA 1.419 53.469 52.037 0.021 0.000 0.635 260 A CB -1.115 17.893 19.000 0.013 0.000 0.810 260 A HN 0.150 nan 8.150 nan 0.000 0.445 261 N N 0.344 119.066 118.700 0.036 0.000 2.494 261 N HA 0.019 4.759 4.740 -0.001 0.000 0.182 261 N C 1.744 177.318 175.510 0.107 0.000 1.076 261 N CA 0.993 54.083 53.050 0.067 0.000 0.908 261 N CB -0.317 38.201 38.487 0.052 0.000 0.967 261 N HN 0.488 nan 8.380 nan 0.000 0.449 262 A N 1.854 124.719 122.820 0.075 0.000 1.851 262 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 262 A C 2.279 179.981 177.584 0.198 0.000 1.195 262 A CA 1.462 53.564 52.037 0.109 0.000 0.622 262 A CB -0.634 18.409 19.000 0.073 0.000 0.831 262 A HN 0.245 nan 8.150 nan 0.000 0.444 263 R N -0.465 120.113 120.500 0.130 0.000 2.096 263 R HA -0.248 4.092 4.340 -0.001 0.000 0.240 263 R C 2.179 178.551 176.300 0.120 0.000 1.139 263 R CA 2.171 58.336 56.100 0.107 0.000 0.952 263 R CB -0.252 30.088 30.300 0.066 0.000 0.854 263 R HN 0.559 nan 8.270 nan 0.000 0.436 264 E N -0.106 120.172 120.200 0.131 0.000 2.028 264 E HA -0.214 4.135 4.350 -0.001 0.000 0.191 264 E C 1.619 178.310 176.600 0.152 0.000 0.988 264 E CA 1.758 58.227 56.400 0.115 0.000 0.799 264 E CB -0.757 29.004 29.700 0.101 0.000 0.755 264 E HN 0.492 nan 8.360 nan 0.000 0.447 265 W N 0.479 121.789 121.300 0.016 0.000 2.305 265 W HA -0.273 4.387 4.660 -0.001 0.000 0.308 265 W C 1.948 178.472 176.519 0.007 0.000 1.226 265 W CA 2.197 59.555 57.345 0.021 0.000 1.253 265 W CB -0.511 28.973 29.460 0.040 0.000 1.146 265 W HN 0.316 nan 8.180 nan 0.000 0.507 266 L N 1.432 122.825 121.223 0.283 0.000 2.056 266 L HA -0.066 4.274 4.340 -0.001 0.000 0.207 266 L C 2.735 179.543 176.870 -0.102 0.000 1.078 266 L CA 2.240 57.108 54.840 0.046 0.000 0.749 266 L CB -1.223 40.945 42.059 0.182 0.000 0.901 266 L HN 0.073 nan 8.230 nan 0.000 0.433 267 R N -0.382 120.096 120.500 -0.036 0.000 2.073 267 R HA -0.172 4.167 4.340 -0.001 0.000 0.234 267 R C 2.110 178.354 176.300 -0.095 0.000 1.134 267 R CA 1.478 57.545 56.100 -0.055 0.000 0.952 267 R CB -0.425 29.864 30.300 -0.019 0.000 0.850 267 R HN 0.497 nan 8.270 nan 0.000 0.433 268 A N 1.485 124.238 122.820 -0.112 0.000 1.865 268 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 268 A C 2.089 179.555 177.584 -0.197 0.000 1.191 268 A CA 1.838 53.792 52.037 -0.138 0.000 0.623 268 A CB -0.420 18.498 19.000 -0.136 0.000 0.826 268 A HN 0.368 nan 8.150 nan 0.000 0.444 269 K N -0.547 119.659 120.400 -0.322 0.000 2.097 269 K HA -0.026 4.293 4.320 -0.001 0.000 0.206 269 K C 1.887 178.358 176.600 -0.216 0.000 1.049 269 K CA 1.321 57.403 56.287 -0.342 0.000 0.933 269 K CB -0.350 31.804 32.500 -0.577 0.000 0.717 269 K HN 0.480 nan 8.250 nan 0.000 0.442 270 L N 0.299 121.412 121.223 -0.182 0.000 2.056 270 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 270 L C 2.585 179.398 176.870 -0.095 0.000 1.078 270 L CA 0.934 55.699 54.840 -0.125 0.000 0.749 270 L CB -0.586 41.407 42.059 -0.110 0.000 0.901 270 L HN 0.198 nan 8.230 nan 0.000 0.433 271 A N 0.361 123.126 122.820 -0.091 0.000 1.908 271 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 271 A C 2.227 179.770 177.584 -0.067 0.000 1.181 271 A CA 1.444 53.440 52.037 -0.069 0.000 0.627 271 A CB -0.509 18.454 19.000 -0.062 0.000 0.818 271 A HN 0.361 nan 8.150 nan 0.000 0.445 272 R N -0.665 119.784 120.500 -0.084 0.000 2.339 272 R HA -0.016 4.324 4.340 -0.001 0.000 0.199 272 R C -0.096 176.164 176.300 -0.067 0.000 1.018 272 R CA 0.560 56.615 56.100 -0.075 0.000 1.036 272 R CB -0.030 30.217 30.300 -0.089 0.000 0.899 272 R HN 0.373 nan 8.270 nan 0.000 0.473 273 K N -0.012 120.347 120.400 -0.068 0.000 3.274 273 K HA -0.194 4.126 4.320 -0.001 0.000 0.300 273 K C -0.610 175.957 176.600 -0.056 0.000 1.230 273 K CA 1.071 57.324 56.287 -0.056 0.000 0.884 273 K CB -1.799 30.676 32.500 -0.041 0.000 1.242 273 K HN 0.519 nan 8.250 nan 0.000 0.467 274 E N 1.347 121.502 120.200 -0.075 0.000 2.404 274 E HA 0.107 4.456 4.350 -0.001 0.000 0.261 274 E C 0.353 176.922 176.600 -0.051 0.000 1.074 274 E CA -0.283 56.078 56.400 -0.066 0.000 0.917 274 E CB 0.648 30.291 29.700 -0.095 0.000 0.965 274 E HN -0.033 nan 8.360 nan 0.000 0.433 275 K N 1.774 122.165 120.400 -0.015 0.000 2.295 275 K HA 0.195 4.515 4.320 -0.001 0.000 0.270 275 K C -0.117 176.502 176.600 0.031 0.000 1.011 275 K CA -0.244 56.052 56.287 0.016 0.000 0.953 275 K CB 0.605 33.132 32.500 0.045 0.000 0.956 275 K HN 0.372 nan 8.250 nan 0.000 0.477 276 I N 3.822 124.427 120.570 0.059 0.000 2.339 276 I HA 0.183 4.353 4.170 -0.001 0.000 0.290 276 I C 0.525 176.791 176.117 0.248 0.000 0.994 276 I CA -0.707 60.668 61.300 0.126 0.000 1.191 276 I CB 0.989 39.002 38.000 0.021 0.000 1.343 276 I HN 0.368 nan 8.210 nan 0.000 0.458 277 M N 4.471 124.239 119.600 0.279 0.000 2.238 277 M HA 0.196 4.676 4.480 -0.001 0.000 0.350 277 M C 1.248 177.717 176.300 0.282 0.000 1.321 277 M CA 0.527 55.990 55.300 0.271 0.000 1.097 277 M CB 0.050 32.818 32.600 0.280 0.000 1.713 277 M HN 0.948 nan 8.290 nan 0.000 0.455 278 G N 3.078 111.979 108.800 0.169 0.000 2.175 278 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.244 278 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.244 278 G C -0.387 174.235 174.900 -0.463 0.000 0.982 278 G CA -0.500 44.567 45.100 -0.055 0.000 0.641 278 G HN 0.558 nan 8.290 nan 0.000 0.527 279 F N 0.324 120.242 119.950 -0.052 0.000 2.565 279 F HA 0.680 5.207 4.527 -0.001 0.000 0.313 279 F C 0.680 176.494 175.800 0.024 0.000 1.091 279 F CA -0.092 57.870 58.000 -0.064 0.000 0.915 279 F CB 2.402 41.316 39.000 -0.144 0.000 1.208 279 F HN 1.056 nan 8.300 nan 0.000 0.453 280 G N 1.967 110.903 108.800 0.227 0.000 2.770 280 G HA2 0.251 4.211 3.960 -0.001 0.000 0.686 280 G HA3 0.251 4.211 3.960 -0.001 0.000 0.686 280 G C -2.107 172.934 174.900 0.235 0.000 1.180 280 G CA -0.967 44.246 45.100 0.188 0.000 0.767 280 G HN 1.053 nan 8.290 nan 0.000 0.646 281 H N 1.242 120.378 119.070 0.109 0.000 3.112 281 H HA 0.447 5.002 4.556 -0.001 0.000 0.347 281 H C 1.103 176.470 175.328 0.064 0.000 1.188 281 H CA -0.505 55.617 56.048 0.123 0.000 1.240 281 H CB 1.940 31.842 29.762 0.233 0.000 1.920 281 H HN 0.624 nan 8.280 nan 0.000 0.535 282 R N 2.484 122.893 120.500 -0.152 0.000 2.148 282 R HA 0.005 4.344 4.340 -0.001 0.000 0.223 282 R C 0.494 176.824 176.300 0.050 0.000 1.088 282 R CA 2.029 58.092 56.100 -0.061 0.000 0.985 282 R CB -0.230 29.979 30.300 -0.152 0.000 0.880 282 R HN 0.344 nan 8.270 nan 0.000 0.451 283 V N -1.380 118.681 119.914 0.245 0.000 2.721 283 V HA 0.178 4.297 4.120 -0.001 0.000 0.236 283 V C 0.142 176.247 176.094 0.018 0.000 1.116 283 V CA -0.038 62.297 62.300 0.057 0.000 1.148 283 V CB -0.514 31.232 31.823 -0.129 0.000 0.886 283 V HN -0.027 nan 8.190 nan 0.000 0.490 284 Y N 2.080 122.455 120.300 0.126 0.000 2.620 284 Y HA 0.235 4.784 4.550 -0.000 0.000 0.330 284 Y C 1.510 177.389 175.900 -0.034 0.000 1.186 284 Y CA 0.098 58.171 58.100 -0.044 0.000 1.467 284 Y CB 0.240 38.575 38.460 -0.208 0.000 1.262 284 Y HN 0.040 nan 8.280 nan 0.000 0.550 285 R N 1.121 121.638 120.500 0.028 0.000 2.453 285 R HA 0.111 4.450 4.340 -0.001 0.000 0.233 285 R C -0.134 175.922 176.300 -0.406 0.000 0.895 285 R CA 0.326 56.285 56.100 -0.236 0.000 1.028 285 R CB 0.509 30.546 30.300 -0.439 0.000 1.255 285 R HN 0.730 nan 8.270 nan 0.000 0.571 286 H N -0.294 118.831 119.070 0.093 0.000 2.637 286 H HA 0.404 4.960 4.556 -0.001 0.000 0.245 286 H C 0.158 175.494 175.328 0.014 0.000 1.190 286 H CA 0.390 56.469 56.048 0.051 0.000 0.934 286 H CB 1.190 30.979 29.762 0.045 0.000 1.950 286 H HN 0.299 nan 8.280 nan 0.000 0.614 287 G N 1.181 110.011 108.800 0.050 0.000 2.697 287 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.684 287 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.684 287 G C -1.295 173.412 174.900 -0.323 0.000 1.274 287 G CA -0.926 44.133 45.100 -0.069 0.000 0.806 287 G HN 0.181 nan 8.290 nan 0.000 0.644 288 D N 1.477 121.582 120.400 -0.492 0.000 2.317 288 D HA 0.407 5.046 4.640 -0.001 0.000 0.252 288 D C 1.596 177.424 176.300 -0.787 0.000 1.174 288 D CA 0.632 53.971 54.000 -1.101 0.000 0.866 288 D CB 1.611 42.052 40.800 -0.599 0.000 1.127 288 D HN 0.392 nan 8.370 nan 0.000 0.467 289 S N 3.926 119.064 115.700 -0.937 0.000 2.407 289 S HA -0.230 4.240 4.470 -0.001 0.000 0.235 289 S C 1.615 176.092 174.600 -0.204 0.000 1.036 289 S CA 1.442 59.458 58.200 -0.307 0.000 1.013 289 S CB 0.059 63.247 63.200 -0.020 0.000 0.820 289 S HN 0.580 nan 8.310 nan 0.000 0.476 290 R N -0.333 120.031 120.500 -0.226 0.000 2.246 290 R HA 0.192 4.531 4.340 -0.001 0.000 0.199 290 R C 2.123 178.316 176.300 -0.178 0.000 0.984 290 R CA 0.664 56.664 56.100 -0.167 0.000 1.015 290 R CB -0.202 30.010 30.300 -0.148 0.000 0.930 290 R HN 0.270 nan 8.270 nan 0.000 0.475 291 V N 1.980 121.782 119.914 -0.187 0.000 2.295 291 V HA -0.152 3.968 4.120 -0.001 0.000 0.246 291 V C -0.870 175.164 176.094 -0.100 0.000 1.049 291 V CA 1.880 64.103 62.300 -0.130 0.000 1.024 291 V CB -0.883 30.887 31.823 -0.088 0.000 0.648 291 V HN 0.183 nan 8.190 nan 0.000 0.447 292 P HA -0.115 nan 4.420 nan 0.000 0.215 292 P C 1.816 179.062 177.300 -0.091 0.000 1.153 292 P CA 1.716 64.772 63.100 -0.074 0.000 0.853 292 P CB -0.235 31.428 31.700 -0.062 0.000 0.788 293 T N -0.504 113.990 114.554 -0.100 0.000 2.635 293 T HA -0.242 4.108 4.350 -0.001 0.000 0.267 293 T C 1.766 176.393 174.700 -0.122 0.000 1.040 293 T CA 1.941 63.979 62.100 -0.104 0.000 1.156 293 T CB -0.799 68.003 68.868 -0.110 0.000 0.863 293 T HN 0.051 nan 8.240 nan 0.000 0.430 294 M N 0.985 120.494 119.600 -0.151 0.000 2.229 294 M HA 0.077 4.557 4.480 -0.001 0.000 0.264 294 M C 2.049 178.242 176.300 -0.178 0.000 1.063 294 M CA 1.524 56.716 55.300 -0.180 0.000 1.114 294 M CB -0.304 32.151 32.600 -0.242 0.000 1.387 294 M HN 0.057 nan 8.290 nan 0.000 0.420 295 K N -0.582 119.715 120.400 -0.171 0.000 2.057 295 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 295 K C 2.078 178.559 176.600 -0.200 0.000 1.049 295 K CA 1.409 57.553 56.287 -0.239 0.000 0.931 295 K CB -0.042 32.326 32.500 -0.221 0.000 0.714 295 K HN 0.332 nan 8.250 nan 0.000 0.440 296 R N -0.176 120.240 120.500 -0.139 0.000 2.092 296 R HA -0.082 4.257 4.340 -0.001 0.000 0.231 296 R C 2.352 178.593 176.300 -0.098 0.000 1.119 296 R CA 1.149 57.184 56.100 -0.108 0.000 0.970 296 R CB -0.253 29.999 30.300 -0.081 0.000 0.864 296 R HN 0.235 nan 8.270 nan 0.000 0.440 297 A N 1.346 124.106 122.820 -0.100 0.000 1.873 297 A HA -0.155 4.165 4.320 -0.001 0.000 0.215 297 A C 2.064 179.602 177.584 -0.078 0.000 1.186 297 A CA 0.971 52.962 52.037 -0.076 0.000 0.616 297 A CB -0.517 18.440 19.000 -0.071 0.000 0.823 297 A HN 0.238 nan 8.150 nan 0.000 0.442 298 L N 0.390 121.541 121.223 -0.119 0.000 2.021 298 L HA -0.237 4.103 4.340 -0.001 0.000 0.215 298 L C 2.086 178.893 176.870 -0.106 0.000 1.074 298 L CA 2.682 57.446 54.840 -0.128 0.000 0.760 298 L CB -0.869 41.057 42.059 -0.222 0.000 0.889 298 L HN 0.558 nan 8.230 nan 0.000 0.433 299 E N -0.959 119.165 120.200 -0.125 0.000 2.110 299 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 299 E C 2.286 178.849 176.600 -0.061 0.000 0.988 299 E CA 1.229 57.572 56.400 -0.096 0.000 0.804 299 E CB -0.098 29.540 29.700 -0.103 0.000 0.745 299 E HN 0.484 nan 8.360 nan 0.000 0.458 300 R N 0.177 120.643 120.500 -0.056 0.000 2.073 300 R HA -0.104 4.236 4.340 -0.001 0.000 0.234 300 R C 2.405 178.686 176.300 -0.032 0.000 1.134 300 R CA 1.208 57.285 56.100 -0.039 0.000 0.952 300 R CB -0.330 29.950 30.300 -0.034 0.000 0.850 300 R HN 0.043 nan 8.270 nan 0.000 0.433 301 V N 0.240 120.137 119.914 -0.029 0.000 2.407 301 V HA -0.160 3.960 4.120 -0.001 0.000 0.248 301 V C 2.329 178.414 176.094 -0.015 0.000 1.055 301 V CA 2.041 64.327 62.300 -0.023 0.000 1.049 301 V CB -0.931 30.883 31.823 -0.014 0.000 0.662 301 V HN 0.570 nan 8.190 nan 0.000 0.455 302 G N 0.424 109.219 108.800 -0.009 0.000 2.418 302 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.217 302 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.217 302 G C 1.822 176.718 174.900 -0.008 0.000 1.158 302 G CA 1.733 46.838 45.100 0.009 0.000 0.771 302 G HN 0.571 nan 8.290 nan 0.000 0.545 303 T N -0.478 114.063 114.554 -0.022 0.000 2.867 303 T HA -0.098 4.252 4.350 -0.001 0.000 0.268 303 T C 2.305 176.989 174.700 -0.027 0.000 1.057 303 T CA 2.017 64.102 62.100 -0.026 0.000 1.136 303 T CB -0.376 68.475 68.868 -0.028 0.000 0.874 303 T HN 0.577 nan 8.240 nan 0.000 0.466 304 V N -2.179 117.717 119.914 -0.030 0.000 3.608 304 V HA 0.499 4.618 4.120 -0.001 0.000 0.269 304 V C 1.626 177.693 176.094 -0.044 0.000 1.245 304 V CA 0.008 62.286 62.300 -0.038 0.000 1.138 304 V CB -0.544 31.254 31.823 -0.043 0.000 0.841 304 V HN 0.229 nan 8.190 nan 0.000 0.451 305 R N 0.523 121.004 120.500 -0.032 0.000 2.629 305 R HA 0.223 4.563 4.340 -0.001 0.000 0.408 305 R C 0.244 176.545 176.300 0.001 0.000 1.057 305 R CA 0.554 56.636 56.100 -0.031 0.000 1.119 305 R CB -0.231 30.045 30.300 -0.041 0.000 1.403 305 R HN 0.574 nan 8.270 nan 0.000 0.576 306 D N 0.312 120.708 120.400 -0.006 0.000 2.746 306 D HA -0.138 4.501 4.640 -0.001 0.000 0.236 306 D C 0.411 176.713 176.300 0.003 0.000 1.129 306 D CA 1.234 55.228 54.000 -0.011 0.000 0.691 306 D CB -1.071 39.719 40.800 -0.017 0.000 1.077 306 D HN 0.483 nan 8.370 nan 0.000 0.432 307 G N 0.181 108.998 108.800 0.029 0.000 3.936 307 G HA2 0.182 4.142 3.960 -0.001 0.000 0.296 307 G HA3 0.182 4.142 3.960 -0.001 0.000 0.296 307 G C 0.920 175.807 174.900 -0.023 0.000 1.121 307 G CA 0.219 45.363 45.100 0.074 0.000 0.899 307 G HN 0.227 nan 8.290 nan 0.000 0.542 308 Q N 0.964 120.712 119.800 -0.087 0.000 2.124 308 Q HA -0.046 4.294 4.340 -0.001 0.000 0.202 308 Q C 2.421 178.332 176.000 -0.148 0.000 0.977 308 Q CA 1.351 57.101 55.803 -0.088 0.000 0.850 308 Q CB -0.234 28.456 28.738 -0.079 0.000 0.901 308 Q HN 0.528 nan 8.270 nan 0.000 0.429 309 R N -0.862 119.450 120.500 -0.314 0.000 2.096 309 R HA -0.202 4.138 4.340 -0.001 0.000 0.240 309 R C 1.818 177.910 176.300 -0.346 0.000 1.139 309 R CA 2.090 57.916 56.100 -0.456 0.000 0.952 309 R CB -0.595 29.221 30.300 -0.806 0.000 0.854 309 R HN 0.461 nan 8.270 nan 0.000 0.436 310 W N 0.568 121.869 121.300 0.001 0.000 2.436 310 W HA -0.011 4.648 4.660 -0.000 0.000 0.284 310 W C 2.093 178.614 176.519 0.003 0.000 1.225 310 W CA -0.128 57.211 57.345 -0.010 0.000 1.271 310 W CB -0.229 29.226 29.460 -0.007 0.000 1.114 310 W HN 0.063 nan 8.180 nan 0.000 0.559 311 L N 0.331 121.648 121.223 0.157 0.000 2.083 311 L HA -0.221 4.119 4.340 -0.001 0.000 0.209 311 L C 1.946 178.883 176.870 0.112 0.000 1.083 311 L CA 1.178 56.063 54.840 0.075 0.000 0.752 311 L CB -0.694 41.365 42.059 0.001 0.000 0.899 311 L HN -0.031 nan 8.230 nan 0.000 0.433 312 D N 0.133 120.577 120.400 0.072 0.000 2.123 312 D HA -0.098 4.542 4.640 -0.001 0.000 0.200 312 D C 2.319 178.691 176.300 0.120 0.000 0.976 312 D CA 1.125 55.168 54.000 0.071 0.000 0.831 312 D CB -0.037 40.767 40.800 0.007 0.000 0.974 312 D HN 0.296 nan 8.370 nan 0.000 0.469 313 I N 0.260 120.907 120.570 0.127 0.000 2.226 313 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 313 I C 2.342 178.601 176.117 0.237 0.000 1.100 313 I CA 0.851 62.243 61.300 0.153 0.000 1.374 313 I CB -0.283 37.813 38.000 0.160 0.000 1.057 313 I HN -0.029 nan 8.210 nan 0.000 0.413 314 Y N 1.699 122.066 120.300 0.112 0.000 2.030 314 Y HA -0.393 4.156 4.550 -0.001 0.000 0.274 314 Y C 2.849 178.911 175.900 0.271 0.000 1.153 314 Y CA 2.301 60.470 58.100 0.115 0.000 1.115 314 Y CB -0.561 37.861 38.460 -0.064 0.000 0.969 314 Y HN 0.139 nan 8.280 nan 0.000 0.488 315 Q N -0.367 119.712 119.800 0.464 0.000 2.045 315 Q HA -0.220 4.120 4.340 -0.001 0.000 0.206 315 Q C 2.216 178.350 176.000 0.225 0.000 0.991 315 Q CA 2.878 58.885 55.803 0.339 0.000 0.851 315 Q CB -0.435 28.431 28.738 0.214 0.000 0.911 315 Q HN 0.464 nan 8.270 nan 0.000 0.418 316 V N 1.056 121.077 119.914 0.178 0.000 2.295 316 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 316 V C 2.409 178.578 176.094 0.125 0.000 1.049 316 V CA 1.445 63.821 62.300 0.126 0.000 1.024 316 V CB -0.664 31.218 31.823 0.098 0.000 0.648 316 V HN 0.367 nan 8.190 nan 0.000 0.447 317 L N 0.761 122.086 121.223 0.170 0.000 2.046 317 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 317 L C 2.476 179.396 176.870 0.083 0.000 1.077 317 L CA 2.350 57.284 54.840 0.157 0.000 0.747 317 L CB -1.178 41.065 42.059 0.306 0.000 0.896 317 L HN 0.267 nan 8.230 nan 0.000 0.432 318 A N -0.982 121.957 122.820 0.198 0.000 1.898 318 A HA -0.071 4.248 4.320 -0.001 0.000 0.216 318 A C 2.421 180.061 177.584 0.092 0.000 1.181 318 A CA 1.711 53.865 52.037 0.194 0.000 0.620 318 A CB -0.967 18.166 19.000 0.222 0.000 0.819 318 A HN 0.504 nan 8.150 nan 0.000 0.442 319 A N -0.767 122.110 122.820 0.095 0.000 1.898 319 A HA 0.131 4.451 4.320 -0.001 0.000 0.216 319 A C 2.152 179.746 177.584 0.016 0.000 1.181 319 A CA 2.137 54.212 52.037 0.063 0.000 0.620 319 A CB -1.004 18.041 19.000 0.074 0.000 0.819 319 A HN 0.716 nan 8.150 nan 0.000 0.442 320 E N -0.926 119.276 120.200 0.003 0.000 2.153 320 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 320 E C 1.877 178.420 176.600 -0.095 0.000 0.988 320 E CA 1.653 58.038 56.400 -0.025 0.000 0.811 320 E CB -0.602 29.100 29.700 0.003 0.000 0.746 320 E HN 0.494 nan 8.360 nan 0.000 0.466 321 M N -0.127 119.356 119.600 -0.195 0.000 2.254 321 M HA 0.178 4.657 4.480 -0.001 0.000 0.265 321 M C 2.694 178.893 176.300 -0.168 0.000 1.066 321 M CA 1.352 56.456 55.300 -0.326 0.000 1.123 321 M CB -0.685 31.419 32.600 -0.827 0.000 1.388 321 M HN 0.486 nan 8.290 nan 0.000 0.425 322 A N -0.626 122.149 122.820 -0.075 0.000 1.930 322 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 322 A C 2.456 180.032 177.584 -0.013 0.000 1.175 322 A CA 2.008 54.038 52.037 -0.012 0.000 0.627 322 A CB -0.651 18.368 19.000 0.032 0.000 0.815 322 A HN 0.454 nan 8.150 nan 0.000 0.443 323 S N -0.208 115.481 115.700 -0.019 0.000 2.345 323 S HA -0.003 4.467 4.470 -0.001 0.000 0.220 323 S C 2.343 176.928 174.600 -0.025 0.000 1.031 323 S CA 1.218 59.410 58.200 -0.013 0.000 0.996 323 S CB -0.464 62.731 63.200 -0.008 0.000 0.882 323 S HN 0.782 nan 8.310 nan 0.000 0.445 324 A N 0.781 123.574 122.820 -0.046 0.000 1.969 324 A HA -0.050 4.270 4.320 -0.001 0.000 0.218 324 A C 2.225 179.779 177.584 -0.051 0.000 1.169 324 A CA 2.058 54.064 52.037 -0.051 0.000 0.635 324 A CB -0.574 18.384 19.000 -0.069 0.000 0.810 324 A HN 0.631 nan 8.150 nan 0.000 0.445 325 T N -7.143 107.375 114.554 -0.060 0.000 2.993 325 T HA 0.424 4.774 4.350 -0.001 0.000 0.260 325 T C 1.412 176.100 174.700 -0.021 0.000 0.939 325 T CA 1.088 63.160 62.100 -0.048 0.000 0.886 325 T CB 0.254 69.077 68.868 -0.074 0.000 1.209 325 T HN 1.755 nan 8.240 nan 0.000 0.518 326 G N 1.817 110.610 108.800 -0.012 0.000 2.184 326 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.264 326 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.264 326 G C 0.004 174.925 174.900 0.035 0.000 0.975 326 G CA 0.323 45.435 45.100 0.019 0.000 0.642 326 G HN 0.702 nan 8.290 nan 0.000 0.536 327 I N 0.920 121.503 120.570 0.023 0.000 2.428 327 I HA 0.471 4.641 4.170 -0.001 0.000 0.289 327 I C 0.897 177.110 176.117 0.160 0.000 1.019 327 I CA -0.751 60.593 61.300 0.074 0.000 1.351 327 I CB 1.112 39.152 38.000 0.067 0.000 1.412 327 I HN -0.008 nan 8.210 nan 0.000 0.513 328 L N 7.321 128.654 121.223 0.182 0.000 2.375 328 L HA 0.496 4.835 4.340 -0.001 0.000 0.268 328 L C -2.215 174.742 176.870 0.146 0.000 1.058 328 L CA -1.837 53.117 54.840 0.191 0.000 0.803 328 L CB 0.675 42.791 42.059 0.095 0.000 1.212 328 L HN 0.317 nan 8.230 nan 0.000 0.451 329 P HA 0.068 nan 4.420 nan 0.000 0.270 329 P C -1.541 175.610 177.300 -0.248 0.000 1.223 329 P CA -0.337 62.371 63.100 -0.653 0.000 0.785 329 P CB 0.298 31.703 31.700 -0.491 0.000 0.923 330 N N 1.084 119.656 118.700 -0.213 0.000 2.502 330 N HA 0.197 4.936 4.740 -0.001 0.000 0.280 330 N C 0.616 176.106 175.510 -0.033 0.000 1.223 330 N CA -0.775 52.254 53.050 -0.036 0.000 0.966 330 N CB -0.308 38.275 38.487 0.160 0.000 1.203 330 N HN 0.109 nan 8.380 nan 0.000 0.565 331 L N -0.259 120.943 121.223 -0.035 0.000 2.129 331 L HA -0.136 4.204 4.340 -0.001 0.000 0.212 331 L C 0.793 177.595 176.870 -0.114 0.000 1.087 331 L CA 1.891 56.658 54.840 -0.122 0.000 0.757 331 L CB -1.047 40.896 42.059 -0.195 0.000 0.896 331 L HN 0.586 nan 8.230 nan 0.000 0.434 332 D N -1.376 119.039 120.400 0.024 0.000 2.264 332 D HA -0.206 4.434 4.640 -0.001 0.000 0.208 332 D C 1.932 178.277 176.300 0.075 0.000 0.966 332 D CA 0.926 54.969 54.000 0.072 0.000 0.864 332 D CB -0.135 40.787 40.800 0.203 0.000 0.933 332 D HN 0.382 nan 8.370 nan 0.000 0.499 333 F N 2.246 122.120 119.950 -0.127 0.000 2.060 333 F HA -0.054 4.472 4.527 -0.001 0.000 0.295 333 F C -0.865 174.936 175.800 0.003 0.000 1.120 333 F CA 0.682 58.593 58.000 -0.149 0.000 1.205 333 F CB -1.221 37.523 39.000 -0.426 0.000 0.986 333 F HN -0.041 nan 8.300 nan 0.000 0.470 334 P HA -0.078 nan 4.420 nan 0.000 0.221 334 P C 1.465 178.626 177.300 -0.231 0.000 1.150 334 P CA 1.665 64.729 63.100 -0.059 0.000 0.800 334 P CB -0.315 31.352 31.700 -0.055 0.000 0.787 335 T N -0.239 114.126 114.554 -0.315 0.000 2.777 335 T HA -0.057 4.292 4.350 -0.001 0.000 0.266 335 T C 2.116 176.465 174.700 -0.585 0.000 1.040 335 T CA 1.757 63.514 62.100 -0.573 0.000 1.141 335 T CB -1.154 67.267 68.868 -0.745 0.000 0.868 335 T HN 0.158 nan 8.240 nan 0.000 0.444 336 G N 2.904 111.520 108.800 -0.306 0.000 2.586 336 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.218 336 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.218 336 G C -0.422 174.437 174.900 -0.068 0.000 1.216 336 G CA 1.047 46.090 45.100 -0.096 0.000 0.786 336 G HN 0.422 nan 8.290 nan 0.000 0.583 337 P HA 0.005 nan 4.420 nan 0.000 0.221 337 P C 1.964 179.252 177.300 -0.019 0.000 1.150 337 P CA 1.790 64.814 63.100 -0.125 0.000 0.800 337 P CB -0.137 31.480 31.700 -0.139 0.000 0.787 338 A N -0.401 122.370 122.820 -0.082 0.000 1.877 338 A HA -0.213 4.107 4.320 -0.001 0.000 0.216 338 A C 2.247 179.906 177.584 0.124 0.000 1.186 338 A CA 1.326 53.355 52.037 -0.013 0.000 0.620 338 A CB -1.835 17.119 19.000 -0.076 0.000 0.822 338 A HN 0.045 nan 8.150 nan 0.000 0.443 339 Y N -1.865 118.337 120.300 -0.163 0.000 2.242 339 Y HA -0.173 4.377 4.550 -0.001 0.000 0.291 339 Y C 2.279 178.159 175.900 -0.034 0.000 1.137 339 Y CA 0.625 58.627 58.100 -0.163 0.000 1.181 339 Y CB -1.291 36.648 38.460 -0.867 0.000 0.989 339 Y HN 0.548 nan 8.280 nan 0.000 0.527 340 Y N 0.184 120.562 120.300 0.130 0.000 2.145 340 Y HA -0.199 4.350 4.550 -0.001 0.000 0.286 340 Y C 2.163 178.096 175.900 0.055 0.000 1.145 340 Y CA 1.540 59.797 58.100 0.260 0.000 1.148 340 Y CB -0.600 37.919 38.460 0.097 0.000 0.981 340 Y HN -0.005 nan 8.280 nan 0.000 0.507 341 L N -0.487 120.775 121.223 0.066 0.000 2.201 341 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 341 L C 2.294 179.061 176.870 -0.172 0.000 1.105 341 L CA 1.118 55.941 54.840 -0.028 0.000 0.775 341 L CB -0.434 41.675 42.059 0.082 0.000 0.913 341 L HN 0.323 nan 8.230 nan 0.000 0.440 342 M N -0.982 118.492 119.600 -0.210 0.000 2.476 342 M HA -0.005 4.474 4.480 -0.001 0.000 0.262 342 M C 1.530 177.428 176.300 -0.671 0.000 1.079 342 M CA 1.250 56.290 55.300 -0.433 0.000 1.104 342 M CB -0.081 32.215 32.600 -0.507 0.000 1.409 342 M HN 0.458 nan 8.290 nan 0.000 0.467 343 G N -0.420 108.092 108.800 -0.480 0.000 2.184 343 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.206 343 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.206 343 G C -0.047 174.887 174.900 0.056 0.000 0.995 343 G CA -0.723 44.155 45.100 -0.371 0.000 0.651 343 G HN 0.269 nan 8.290 nan 0.000 0.511 344 F N 1.793 121.923 119.950 0.300 0.000 2.506 344 F HA 0.494 5.021 4.527 -0.000 0.000 0.351 344 F C 0.961 176.989 175.800 0.379 0.000 1.136 344 F CA -0.782 57.411 58.000 0.322 0.000 1.298 344 F CB 0.297 39.468 39.000 0.285 0.000 1.145 344 F HN 0.022 nan 8.300 nan 0.000 0.593 345 D N 1.390 122.063 120.400 0.456 0.000 2.345 345 D HA 0.221 4.861 4.640 -0.001 0.000 0.247 345 D C 1.436 177.766 176.300 0.050 0.000 1.108 345 D CA 0.008 54.146 54.000 0.230 0.000 0.894 345 D CB 0.719 41.586 40.800 0.112 0.000 1.203 345 D HN 0.402 nan 8.370 nan 0.000 0.430 346 I N 2.260 122.641 120.570 -0.316 0.000 2.185 346 I HA -0.343 3.827 4.170 -0.001 0.000 0.246 346 I C 2.148 177.809 176.117 -0.760 0.000 1.088 346 I CA 1.345 61.964 61.300 -1.135 0.000 1.347 346 I CB -0.284 37.240 38.000 -0.794 0.000 1.041 346 I HN 0.470 nan 8.210 nan 0.000 0.415 347 A N -0.386 122.266 122.820 -0.279 0.000 2.121 347 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 347 A C 2.285 179.816 177.584 -0.088 0.000 1.154 347 A CA 1.652 53.592 52.037 -0.161 0.000 0.679 347 A CB -0.421 18.492 19.000 -0.144 0.000 0.795 347 A HN 0.399 nan 8.150 nan 0.000 0.458 348 S N -0.621 115.108 115.700 0.048 0.000 2.575 348 S HA 0.147 4.617 4.470 -0.001 0.000 0.215 348 S C 1.027 175.846 174.600 0.366 0.000 0.966 348 S CA -0.227 58.072 58.200 0.164 0.000 0.911 348 S CB -0.372 62.919 63.200 0.151 0.000 0.780 348 S HN 0.507 nan 8.310 nan 0.000 0.514 349 F N 2.615 122.678 119.950 0.189 0.000 2.134 349 F HA -0.072 4.455 4.527 -0.001 0.000 0.299 349 F C 2.605 178.604 175.800 0.332 0.000 1.097 349 F CA 0.785 58.989 58.000 0.340 0.000 1.264 349 F CB -1.582 37.633 39.000 0.358 0.000 1.001 349 F HN 0.174 nan 8.300 nan 0.000 0.479 350 T N 0.169 114.998 114.554 0.459 0.000 2.896 350 T HA -0.037 4.313 4.350 -0.001 0.000 0.263 350 T C -0.597 174.237 174.700 0.223 0.000 1.050 350 T CA 0.811 63.118 62.100 0.345 0.000 1.140 350 T CB -1.168 67.872 68.868 0.287 0.000 0.877 350 T HN 0.082 nan 8.240 nan 0.000 0.457 351 P HA 0.032 nan 4.420 nan 0.000 0.218 351 P C 1.350 178.673 177.300 0.038 0.000 1.148 351 P CA 0.854 64.017 63.100 0.106 0.000 0.822 351 P CB -0.188 31.570 31.700 0.095 0.000 0.784 352 I N -2.207 118.387 120.570 0.039 0.000 2.252 352 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 352 I C 2.243 178.382 176.117 0.038 0.000 1.102 352 I CA 1.062 62.299 61.300 -0.105 0.000 1.385 352 I CB -0.604 37.216 38.000 -0.301 0.000 1.064 352 I HN -0.107 nan 8.210 nan 0.000 0.414 353 F N 1.704 121.611 119.950 -0.072 0.000 2.069 353 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 353 F C 2.456 178.030 175.800 -0.377 0.000 1.113 353 F CA 1.508 59.273 58.000 -0.390 0.000 1.214 353 F CB -0.906 37.766 39.000 -0.547 0.000 0.978 353 F HN -0.168 nan 8.300 nan 0.000 0.474 354 V N 0.765 120.622 119.914 -0.095 0.000 2.278 354 V HA -0.422 3.697 4.120 -0.001 0.000 0.251 354 V C 2.609 178.623 176.094 -0.134 0.000 1.062 354 V CA 2.439 64.629 62.300 -0.183 0.000 1.038 354 V CB -0.795 31.048 31.823 0.033 0.000 0.646 354 V HN 0.358 nan 8.190 nan 0.000 0.447 355 M N -0.281 119.277 119.600 -0.070 0.000 2.108 355 M HA -0.206 4.273 4.480 -0.001 0.000 0.261 355 M C 2.473 178.759 176.300 -0.023 0.000 1.066 355 M CA 2.351 57.627 55.300 -0.040 0.000 1.107 355 M CB -0.484 32.019 32.600 -0.162 0.000 1.356 355 M HN 0.460 nan 8.290 nan 0.000 0.406 356 S N -0.048 115.594 115.700 -0.095 0.000 2.335 356 S HA -0.134 4.336 4.470 -0.001 0.000 0.217 356 S C 1.963 176.571 174.600 0.012 0.000 1.032 356 S CA 1.206 59.386 58.200 -0.033 0.000 0.985 356 S CB -0.145 63.058 63.200 0.006 0.000 0.896 356 S HN 0.308 nan 8.310 nan 0.000 0.445 357 R N 0.917 121.300 120.500 -0.194 0.000 2.285 357 R HA 0.144 4.484 4.340 -0.001 0.000 0.213 357 R C 1.814 177.697 176.300 -0.696 0.000 1.068 357 R CA 0.825 56.616 56.100 -0.515 0.000 1.004 357 R CB -1.313 28.450 30.300 -0.895 0.000 0.873 357 R HN 0.538 nan 8.270 nan 0.000 0.467 358 I N 0.648 120.998 120.570 -0.366 0.000 2.315 358 I HA -0.310 3.859 4.170 -0.001 0.000 0.251 358 I C 1.702 177.926 176.117 0.178 0.000 1.125 358 I CA 2.219 63.553 61.300 0.057 0.000 1.392 358 I CB -0.528 37.595 38.000 0.204 0.000 1.065 358 I HN 0.465 nan 8.210 nan 0.000 0.424 359 T N -2.312 112.261 114.554 0.031 0.000 2.701 359 T HA -0.041 4.309 4.350 -0.001 0.000 0.263 359 T C 2.103 176.795 174.700 -0.013 0.000 1.040 359 T CA 0.974 63.004 62.100 -0.117 0.000 1.147 359 T CB -1.650 66.900 68.868 -0.530 0.000 0.865 359 T HN 0.378 nan 8.240 nan 0.000 0.426 360 G N 0.265 109.036 108.800 -0.048 0.000 2.421 360 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.216 360 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.216 360 G C 1.403 176.541 174.900 0.397 0.000 1.171 360 G CA 0.655 45.822 45.100 0.112 0.000 0.775 360 G HN 0.457 nan 8.290 nan 0.000 0.543 361 W N 1.792 123.219 121.300 0.211 0.000 2.318 361 W HA -0.153 4.506 4.660 -0.000 0.000 0.313 361 W C 3.071 179.709 176.519 0.199 0.000 1.221 361 W CA 2.466 59.919 57.345 0.179 0.000 1.266 361 W CB -1.421 28.096 29.460 0.096 0.000 1.150 361 W HN 0.392 nan 8.180 nan 0.000 0.496 362 T N -2.307 112.529 114.554 0.471 0.000 2.857 362 T HA 0.112 4.461 4.350 -0.001 0.000 0.266 362 T C 2.012 176.894 174.700 0.302 0.000 1.048 362 T CA 1.545 63.848 62.100 0.339 0.000 1.139 362 T CB -0.788 68.283 68.868 0.338 0.000 0.874 362 T HN 0.009 nan 8.240 nan 0.000 0.455 363 A N 1.908 124.965 122.820 0.396 0.000 1.917 363 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 363 A C 2.355 180.007 177.584 0.115 0.000 1.182 363 A CA 1.710 53.897 52.037 0.250 0.000 0.633 363 A CB -1.159 17.927 19.000 0.144 0.000 0.819 363 A HN 0.719 nan 8.150 nan 0.000 0.448 364 H N -1.041 118.149 119.070 0.200 0.000 2.428 364 H HA 0.007 4.562 4.556 -0.001 0.000 0.296 364 H C 2.125 177.514 175.328 0.103 0.000 1.062 364 H CA 1.519 57.672 56.048 0.175 0.000 1.350 364 H CB -0.087 29.804 29.762 0.215 0.000 1.403 364 H HN 0.491 nan 8.280 nan 0.000 0.533 365 I N 0.601 121.292 120.570 0.201 0.000 2.179 365 I HA -0.290 3.880 4.170 -0.001 0.000 0.242 365 I C 2.609 178.755 176.117 0.048 0.000 1.088 365 I CA 1.156 62.507 61.300 0.085 0.000 1.357 365 I CB -0.145 37.884 38.000 0.047 0.000 1.051 365 I HN 0.157 nan 8.210 nan 0.000 0.409 366 M N -0.396 119.232 119.600 0.046 0.000 2.175 366 M HA -0.228 4.252 4.480 -0.001 0.000 0.264 366 M C 2.300 178.612 176.300 0.019 0.000 1.063 366 M CA 1.664 56.969 55.300 0.008 0.000 1.119 366 M CB -0.455 32.135 32.600 -0.017 0.000 1.377 366 M HN 0.224 nan 8.290 nan 0.000 0.415 367 E N 0.295 120.519 120.200 0.039 0.000 2.072 367 E HA -0.274 4.075 4.350 -0.001 0.000 0.191 367 E C 2.021 178.656 176.600 0.057 0.000 0.985 367 E CA 1.319 57.746 56.400 0.044 0.000 0.801 367 E CB 0.086 29.812 29.700 0.043 0.000 0.750 367 E HN 0.335 nan 8.360 nan 0.000 0.452 368 Q N 0.533 120.373 119.800 0.067 0.000 2.050 368 Q HA -0.125 4.215 4.340 -0.001 0.000 0.202 368 Q C 1.857 177.867 176.000 0.017 0.000 0.980 368 Q CA 2.128 57.956 55.803 0.043 0.000 0.840 368 Q CB -0.453 28.295 28.738 0.016 0.000 0.898 368 Q HN 0.317 nan 8.270 nan 0.000 0.424 369 A N -0.630 122.194 122.820 0.007 0.000 2.015 369 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 369 A C 2.154 179.737 177.584 -0.002 0.000 1.163 369 A CA 1.919 53.953 52.037 -0.006 0.000 0.646 369 A CB -0.880 18.112 19.000 -0.014 0.000 0.806 369 A HN 0.625 nan 8.150 nan 0.000 0.448 370 T N -4.028 110.529 114.554 0.005 0.000 3.067 370 T HA 0.481 4.830 4.350 -0.001 0.000 0.257 370 T C 0.708 175.415 174.700 0.012 0.000 1.105 370 T CA 0.768 62.871 62.100 0.005 0.000 1.104 370 T CB 0.106 68.975 68.868 0.003 0.000 0.925 370 T HN 0.791 nan 8.240 nan 0.000 0.498 371 A N 1.314 124.147 122.820 0.021 0.000 3.258 371 A HA 0.628 4.947 4.320 -0.001 0.000 0.318 371 A C -0.364 177.237 177.584 0.029 0.000 0.990 371 A CA -0.790 51.263 52.037 0.028 0.000 0.885 371 A CB -0.224 18.800 19.000 0.040 0.000 1.090 371 A HN 0.322 nan 8.150 nan 0.000 0.479 372 N N 0.936 119.645 118.700 0.016 0.000 2.509 372 N HA 0.755 5.495 4.740 -0.001 0.000 0.287 372 N C -0.430 175.085 175.510 0.009 0.000 1.121 372 N CA 0.442 53.497 53.050 0.008 0.000 0.977 372 N CB 1.367 39.851 38.487 -0.005 0.000 1.167 372 N HN 0.659 nan 8.380 nan 0.000 0.476 373 A N 2.277 125.101 122.820 0.006 0.000 2.488 373 A HA 0.451 4.770 4.320 -0.001 0.000 0.298 373 A C -1.250 176.329 177.584 -0.009 0.000 1.044 373 A CA -0.727 51.312 52.037 0.004 0.000 0.693 373 A CB 0.771 19.781 19.000 0.017 0.000 1.272 373 A HN 0.711 nan 8.150 nan 0.000 0.402 374 L N 2.293 123.507 121.223 -0.014 0.000 2.578 374 L HA 0.190 4.529 4.340 -0.001 0.000 0.279 374 L C -0.302 176.553 176.870 -0.025 0.000 1.227 374 L CA 0.881 55.705 54.840 -0.027 0.000 0.900 374 L CB -0.177 41.868 42.059 -0.022 0.000 1.144 374 L HN 0.495 nan 8.230 nan 0.000 0.496 375 I N 6.564 127.104 120.570 -0.050 0.000 2.304 375 I HA 0.391 4.561 4.170 -0.001 0.000 0.291 375 I C 0.144 176.239 176.117 -0.037 0.000 1.018 375 I CA -0.367 60.908 61.300 -0.042 0.000 1.260 375 I CB 0.436 38.373 38.000 -0.105 0.000 1.390 375 I HN 0.511 nan 8.210 nan 0.000 0.475 376 R N 8.172 128.669 120.500 -0.005 0.000 2.985 376 R HA 0.378 4.718 4.340 -0.001 0.000 0.259 376 R C -2.622 173.687 176.300 0.014 0.000 1.815 376 R CA -1.164 54.933 56.100 -0.004 0.000 1.278 376 R CB 0.913 31.208 30.300 -0.009 0.000 1.403 376 R HN 0.462 nan 8.270 nan 0.000 0.534 377 P HA 0.472 nan 4.420 nan 0.000 0.302 377 P C -0.331 176.984 177.300 0.025 0.000 1.307 377 P CA -0.593 62.528 63.100 0.034 0.000 0.754 377 P CB 1.262 32.992 31.700 0.051 0.000 1.298 378 L N -0.578 120.661 121.223 0.027 0.000 2.303 378 L HA 0.527 4.866 4.340 -0.001 0.000 0.266 378 L C 0.551 177.440 176.870 0.031 0.000 1.011 378 L CA -0.765 54.090 54.840 0.025 0.000 0.818 378 L CB 1.789 43.862 42.059 0.022 0.000 1.326 378 L HN 0.539 nan 8.230 nan 0.000 0.435 379 S N -0.122 115.600 115.700 0.037 0.000 2.677 379 S HA 0.888 5.358 4.470 -0.001 0.000 0.304 379 S C -0.638 173.998 174.600 0.060 0.000 1.108 379 S CA -0.780 57.449 58.200 0.048 0.000 0.944 379 S CB 2.081 65.317 63.200 0.060 0.000 1.127 379 S HN 0.727 nan 8.310 nan 0.000 0.511 380 A N 0.711 123.570 122.820 0.064 0.000 2.324 380 A HA 0.690 5.010 4.320 -0.001 0.000 0.330 380 A C -1.408 176.250 177.584 0.123 0.000 1.165 380 A CA -0.637 51.447 52.037 0.079 0.000 0.813 380 A CB 0.573 19.598 19.000 0.043 0.000 1.197 380 A HN 0.884 nan 8.150 nan 0.000 0.484 381 Y N 1.689 121.987 120.300 -0.003 0.000 2.330 381 Y HA 0.418 4.968 4.550 -0.000 0.000 0.336 381 Y C 0.700 176.593 175.900 -0.012 0.000 1.036 381 Y CA -0.734 57.363 58.100 -0.005 0.000 1.125 381 Y CB 1.608 40.068 38.460 -0.000 0.000 1.194 381 Y HN 0.858 nan 8.280 nan 0.000 0.469 382 C N 3.239 122.179 119.300 -0.600 0.000 3.226 382 C HA 0.778 5.237 4.460 -0.001 0.000 0.258 382 C C 0.854 175.431 174.990 -0.688 0.000 1.688 382 C CA 0.001 58.723 59.018 -0.493 0.000 1.774 382 C CB -1.014 26.577 27.740 -0.249 0.000 3.167 382 C HN 0.970 nan 8.230 nan 0.000 0.509 383 G N -0.152 107.821 108.800 -1.379 0.000 2.641 383 G HA2 0.434 4.394 3.960 -0.001 0.000 0.239 383 G HA3 0.434 4.394 3.960 -0.001 0.000 0.239 383 G C -0.611 174.073 174.900 -0.360 0.000 1.402 383 G CA -0.400 44.220 45.100 -0.800 0.000 1.046 383 G HN 0.584 nan 8.290 nan 0.000 0.565 384 H N 1.122 120.206 119.070 0.025 0.000 2.964 384 H HA 0.064 4.619 4.556 -0.001 0.000 0.328 384 H C 0.801 176.266 175.328 0.229 0.000 1.030 384 H CA 0.512 56.621 56.048 0.102 0.000 1.445 384 H CB 0.622 30.441 29.762 0.093 0.000 1.449 384 H HN 0.633 nan 8.280 nan 0.000 0.581 385 E N 2.657 123.020 120.200 0.271 0.000 2.409 385 E HA 0.002 4.352 4.350 -0.001 0.000 0.257 385 E C -0.071 176.626 176.600 0.162 0.000 1.150 385 E CA -0.681 55.848 56.400 0.215 0.000 0.942 385 E CB 0.758 30.537 29.700 0.132 0.000 0.979 385 E HN 0.547 nan 8.360 nan 0.000 0.447 386 Q N 1.376 121.233 119.800 0.095 0.000 2.269 386 Q HA -0.079 4.261 4.340 -0.001 0.000 0.300 386 Q C -0.585 175.439 176.000 0.039 0.000 1.070 386 Q CA 0.529 56.360 55.803 0.048 0.000 0.957 386 Q CB 0.384 29.131 28.738 0.015 0.000 1.131 386 Q HN 0.555 nan 8.270 nan 0.000 0.377 387 R N 0.755 121.268 120.500 0.021 0.000 2.867 387 R HA 0.636 4.976 4.340 -0.001 0.000 0.268 387 R C -1.360 174.934 176.300 -0.010 0.000 1.014 387 R CA -1.073 55.028 56.100 0.002 0.000 0.946 387 R CB 1.056 31.344 30.300 -0.019 0.000 1.208 387 R HN 0.266 nan 8.270 nan 0.000 0.477 388 V N 2.670 122.576 119.914 -0.013 0.000 2.432 388 V HA 0.117 4.237 4.120 -0.001 0.000 0.271 388 V C 0.153 176.235 176.094 -0.020 0.000 1.046 388 V CA -0.721 61.571 62.300 -0.013 0.000 0.945 388 V CB 1.005 32.823 31.823 -0.009 0.000 0.992 388 V HN 0.535 nan 8.190 nan 0.000 0.471 389 L N 9.868 131.080 121.223 -0.019 0.000 2.559 389 L HA 0.234 4.574 4.340 -0.001 0.000 0.274 389 L C -2.033 174.826 176.870 -0.018 0.000 1.205 389 L CA -0.644 54.183 54.840 -0.021 0.000 0.907 389 L CB 0.167 42.216 42.059 -0.017 0.000 1.153 389 L HN 0.451 nan 8.230 nan 0.000 0.490 390 P HA 0.176 nan 4.420 nan 0.000 0.265 390 P C 0.474 177.767 177.300 -0.012 0.000 1.193 390 P CA 0.902 63.993 63.100 -0.016 0.000 0.765 390 P CB 0.520 32.210 31.700 -0.017 0.000 0.823 391 G N 1.296 110.090 108.800 -0.010 0.000 2.136 391 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.242 391 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.242 391 G C 0.543 175.439 174.900 -0.008 0.000 0.989 391 G CA 0.159 45.255 45.100 -0.008 0.000 0.682 391 G HN 0.585 nan 8.290 nan 0.000 0.522 392 T N 0.000 114.549 114.554 -0.008 0.000 3.816 392 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 392 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 392 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 392 T HN 0.000 nan 8.240 nan 0.000 0.658