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 2qov_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.642 32.600 0.069 0.000 1.302 2 E N 2.723 122.914 120.200 -0.015 0.000 2.415 2 E HA 0.401 4.751 4.350 0.000 0.000 0.260 2 E C -1.161 175.410 176.600 -0.049 0.000 1.016 2 E CA 0.406 56.788 56.400 -0.030 0.000 0.924 2 E CB 0.435 30.123 29.700 -0.020 0.000 0.961 2 E HN 0.641 nan 8.360 nan 0.000 0.459 3 L N 4.076 125.256 121.223 -0.073 0.000 2.298 3 L HA 0.499 4.839 4.340 0.000 0.000 0.268 3 L C 0.170 176.998 176.870 -0.069 0.000 1.010 3 L CA -1.013 53.773 54.840 -0.091 0.000 0.812 3 L CB 1.457 43.422 42.059 -0.156 0.000 1.331 3 L HN 0.400 nan 8.230 nan 0.000 0.450 4 V N 0.547 120.421 119.914 -0.067 0.000 3.610 4 V HA 0.327 4.447 4.120 0.000 0.000 0.285 4 V C 0.647 176.711 176.094 -0.050 0.000 1.012 4 V CA -0.560 61.711 62.300 -0.049 0.000 0.975 4 V CB 1.647 33.446 31.823 -0.040 0.000 1.247 4 V HN 0.589 nan 8.190 nan 0.000 0.424 5 L N -0.352 120.850 121.223 -0.035 0.000 3.521 5 L HA 0.232 4.572 4.340 0.000 0.000 0.323 5 L C 1.248 178.108 176.870 -0.016 0.000 1.268 5 L CA 0.251 55.074 54.840 -0.029 0.000 1.064 5 L CB 0.258 42.303 42.059 -0.023 0.000 1.455 5 L HN 0.845 nan 8.230 nan 0.000 0.622 6 K N 0.893 121.284 120.400 -0.016 0.000 8.640 6 K HA -0.345 3.975 4.320 0.000 0.000 0.409 6 K C 0.819 177.419 176.600 -0.001 0.000 0.538 6 K CA 2.736 59.019 56.287 -0.006 0.000 1.437 6 K CB -1.214 31.287 32.500 0.002 0.000 0.799 6 K HN 0.505 nan 8.250 nan 0.000 1.060 7 D N 0.100 120.503 120.400 0.005 0.000 2.084 7 D HA -0.035 4.605 4.640 0.000 0.000 0.231 7 D C 1.856 178.155 176.300 -0.002 0.000 1.023 7 D CA 1.981 55.983 54.000 0.004 0.000 0.934 7 D CB -0.723 40.082 40.800 0.008 0.000 1.205 7 D HN 0.580 nan 8.370 nan 0.000 0.485 8 A N -0.668 122.150 122.820 -0.003 0.000 2.032 8 A HA -0.278 4.042 4.320 0.000 0.000 0.221 8 A C 1.275 178.854 177.584 -0.008 0.000 1.165 8 A CA 2.144 54.178 52.037 -0.006 0.000 0.645 8 A CB -0.878 18.118 19.000 -0.006 0.000 0.807 8 A HN 0.423 nan 8.150 nan 0.000 0.453 9 Q N -2.068 117.726 119.800 -0.010 0.000 2.489 9 Q HA -0.147 4.193 4.340 0.000 0.000 0.259 9 Q C 0.322 176.313 176.000 -0.015 0.000 0.934 9 Q CA 0.653 56.448 55.803 -0.013 0.000 1.131 9 Q CB -2.073 26.659 28.738 -0.011 0.000 1.472 9 Q HN 0.491 nan 8.270 nan 0.000 0.560 10 S N 0.010 115.701 115.700 -0.015 0.000 3.305 10 S HA 0.403 4.873 4.470 0.000 0.000 0.248 10 S C 0.821 175.409 174.600 -0.020 0.000 1.288 10 S CA 0.402 58.593 58.200 -0.015 0.000 1.249 10 S CB -0.647 62.545 63.200 -0.013 0.000 1.116 10 S HN 0.724 nan 8.310 nan 0.000 0.465 11 A N 1.103 123.909 122.820 -0.023 0.000 5.798 11 A HA -0.172 4.148 4.320 0.000 0.000 0.300 11 A C 0.805 178.366 177.584 -0.039 0.000 1.909 11 A CA 1.175 53.195 52.037 -0.029 0.000 0.724 11 A CB -1.159 17.827 19.000 -0.023 0.000 1.265 11 A HN 0.746 nan 8.150 nan 0.000 0.385 12 L N -3.314 117.883 121.223 -0.043 0.000 1.309 12 L HA 0.318 4.658 4.340 0.000 0.000 0.059 12 L C 0.625 177.463 176.870 -0.054 0.000 1.564 12 L CA 2.305 57.110 54.840 -0.058 0.000 1.088 12 L CB -0.843 41.163 42.059 -0.089 0.000 2.160 12 L HN 2.324 nan 8.230 nan 0.000 0.431 13 T N -0.194 114.323 114.554 -0.062 0.000 0.542 13 T HA -0.022 4.328 4.350 0.000 0.000 0.774 13 T C -0.035 174.641 174.700 -0.040 0.000 0.992 13 T CA 1.094 63.169 62.100 -0.042 0.000 4.076 13 T CB -0.354 68.503 68.868 -0.019 0.000 2.303 13 T HN 1.170 nan 8.240 nan 0.000 0.398 14 V N 0.330 120.239 119.914 -0.010 0.000 6.185 14 V HA 0.940 5.060 4.120 0.000 0.000 0.073 14 V C 0.138 176.299 176.094 0.111 0.000 0.962 14 V CA 0.531 62.862 62.300 0.052 0.000 1.197 14 V CB 1.207 33.052 31.823 0.036 0.000 2.307 14 V HN 1.240 nan 8.190 nan 0.000 0.411 15 S N -0.383 115.446 115.700 0.214 0.000 2.557 15 S HA 0.416 4.886 4.470 0.000 0.000 0.291 15 S C 0.108 174.803 174.600 0.159 0.000 1.116 15 S CA -0.272 58.021 58.200 0.155 0.000 0.992 15 S CB 1.741 65.014 63.200 0.122 0.000 1.028 15 S HN 0.672 nan 8.310 nan 0.000 0.484 16 E N 2.759 123.012 120.200 0.089 0.000 2.505 16 E HA -0.001 4.349 4.350 0.000 0.000 0.197 16 E C 0.305 176.939 176.600 0.056 0.000 1.111 16 E CA 0.649 57.094 56.400 0.075 0.000 0.887 16 E CB 0.113 29.841 29.700 0.045 0.000 0.913 16 E HN 0.786 nan 8.360 nan 0.000 0.517 17 T N -1.767 112.811 114.554 0.041 0.000 3.311 17 T HA -0.079 4.271 4.350 0.000 0.000 0.239 17 T C 1.852 176.508 174.700 -0.074 0.000 0.976 17 T CA 0.835 62.929 62.100 -0.009 0.000 1.283 17 T CB -0.522 68.332 68.868 -0.022 0.000 1.113 17 T HN 0.216 nan 8.240 nan 0.000 0.392 18 T N 0.088 114.553 114.554 -0.147 0.000 3.052 18 T HA -0.009 4.341 4.350 0.000 0.000 0.270 18 T C 0.593 174.808 174.700 -0.809 0.000 1.147 18 T CA 1.005 62.839 62.100 -0.443 0.000 1.089 18 T CB -0.580 67.987 68.868 -0.501 0.000 0.875 18 T HN 0.339 nan 8.240 nan 0.000 0.541 19 F N -0.935 119.009 119.950 -0.010 0.000 3.022 19 F HA 0.496 5.023 4.527 0.000 0.000 0.351 19 F C 1.757 177.554 175.800 -0.004 0.000 1.170 19 F CA -0.647 57.347 58.000 -0.010 0.000 1.066 19 F CB 0.435 39.426 39.000 -0.015 0.000 1.297 19 F HN 0.214 nan 8.300 nan 0.000 0.519 20 G N -0.336 108.532 108.800 0.113 0.000 2.759 20 G HA2 0.098 4.058 3.960 0.000 0.000 0.208 20 G HA3 0.098 4.058 3.960 0.000 0.000 0.208 20 G C 0.658 175.587 174.900 0.049 0.000 1.076 20 G CA -0.240 44.907 45.100 0.079 0.000 0.789 20 G HN 0.051 nan 8.290 nan 0.000 0.546 21 R N 1.896 122.413 120.500 0.027 0.000 2.705 21 R HA 0.099 4.439 4.340 0.000 0.000 0.264 21 R C -0.068 176.266 176.300 0.057 0.000 0.988 21 R CA 0.608 56.722 56.100 0.023 0.000 1.103 21 R CB 0.048 30.346 30.300 -0.004 0.000 0.950 21 R HN 0.396 nan 8.270 nan 0.000 0.427 22 D N 1.451 121.888 120.400 0.062 0.000 2.388 22 D HA 0.162 4.802 4.640 0.000 0.000 0.254 22 D C -0.783 175.618 176.300 0.168 0.000 1.111 22 D CA -0.541 53.518 54.000 0.099 0.000 0.993 22 D CB 0.304 41.146 40.800 0.069 0.000 1.118 22 D HN 0.358 nan 8.370 nan 0.000 0.502 23 F N 0.760 120.708 119.950 -0.003 0.000 2.445 23 F HA 0.226 4.753 4.527 0.000 0.000 0.359 23 F C 0.300 176.100 175.800 -0.000 0.000 1.101 23 F CA -0.952 57.047 58.000 -0.002 0.000 1.177 23 F CB 0.263 39.265 39.000 0.004 0.000 1.110 23 F HN 0.455 nan 8.300 nan 0.000 0.522 24 N N 4.877 123.347 118.700 -0.383 0.000 2.949 24 N HA 0.042 4.782 4.740 0.000 0.000 0.243 24 N C 1.082 176.271 175.510 -0.535 0.000 1.113 24 N CA -0.078 52.776 53.050 -0.328 0.000 0.980 24 N CB 0.276 38.648 38.487 -0.190 0.000 1.256 24 N HN 0.860 nan 8.380 nan 0.000 0.508 25 E N 2.500 122.382 120.200 -0.530 0.000 2.136 25 E HA -0.298 4.052 4.350 0.000 0.000 0.202 25 E C 1.666 178.134 176.600 -0.219 0.000 1.019 25 E CA 1.863 58.011 56.400 -0.421 0.000 0.819 25 E CB 0.076 29.682 29.700 -0.156 0.000 0.739 25 E HN 0.749 nan 8.360 nan 0.000 0.458 26 A N 0.823 123.549 122.820 -0.157 0.000 1.835 26 A HA -0.188 4.132 4.320 0.000 0.000 0.215 26 A C 2.073 179.640 177.584 -0.028 0.000 1.199 26 A CA 1.490 53.481 52.037 -0.076 0.000 0.615 26 A CB -1.037 17.923 19.000 -0.065 0.000 0.838 26 A HN 0.376 nan 8.150 nan 0.000 0.444 27 L N 0.580 121.758 121.223 -0.074 0.000 1.981 27 L HA -0.272 4.068 4.340 0.000 0.000 0.237 27 L C 2.549 179.404 176.870 -0.025 0.000 1.095 27 L CA 3.321 58.131 54.840 -0.050 0.000 0.820 27 L CB -1.151 40.857 42.059 -0.086 0.000 0.914 27 L HN 0.604 nan 8.230 nan 0.000 0.442 28 V N -1.956 117.909 119.914 -0.082 0.000 2.252 28 V HA -0.463 3.657 4.120 0.000 0.000 0.255 28 V C 2.491 178.598 176.094 0.022 0.000 1.071 28 V CA 2.707 64.987 62.300 -0.034 0.000 1.050 28 V CB -1.906 29.870 31.823 -0.078 0.000 0.654 28 V HN 0.884 nan 8.190 nan 0.000 0.448 29 H N 0.755 119.792 119.070 -0.056 0.000 2.362 29 H HA -0.289 4.267 4.556 0.000 0.000 0.294 29 H C 2.401 177.736 175.328 0.010 0.000 1.113 29 H CA 2.920 58.960 56.048 -0.014 0.000 1.253 29 H CB -0.259 29.487 29.762 -0.028 0.000 1.363 29 H HN 0.739 nan 8.280 nan 0.000 0.494 30 Q N -0.325 119.492 119.800 0.028 0.000 2.049 30 Q HA -0.102 4.238 4.340 0.000 0.000 0.198 30 Q C 2.370 178.368 176.000 -0.003 0.000 0.971 30 Q CA 1.825 57.627 55.803 -0.002 0.000 0.833 30 Q CB 0.063 28.832 28.738 0.052 0.000 0.896 30 Q HN 0.430 nan 8.270 nan 0.000 0.434 31 V N 1.426 121.363 119.914 0.037 0.000 2.255 31 V HA -0.288 3.832 4.120 0.000 0.000 0.247 31 V C 2.584 178.734 176.094 0.093 0.000 1.051 31 V CA 1.903 64.258 62.300 0.092 0.000 1.018 31 V CB -1.436 30.468 31.823 0.136 0.000 0.641 31 V HN 0.544 nan 8.190 nan 0.000 0.445 32 V N -1.279 118.663 119.914 0.048 0.000 2.287 32 V HA -0.221 3.899 4.120 0.000 0.000 0.248 32 V C 2.277 178.393 176.094 0.036 0.000 1.053 32 V CA 2.228 64.555 62.300 0.045 0.000 1.027 32 V CB -1.212 30.612 31.823 0.003 0.000 0.646 32 V HN 0.292 nan 8.190 nan 0.000 0.447 33 V N 1.136 121.009 119.914 -0.068 0.000 2.287 33 V HA -0.253 3.867 4.120 0.000 0.000 0.248 33 V C 3.144 179.239 176.094 0.001 0.000 1.053 33 V CA 2.486 64.739 62.300 -0.078 0.000 1.027 33 V CB -1.458 30.264 31.823 -0.169 0.000 0.646 33 V HN 0.725 nan 8.190 nan 0.000 0.447 34 A N -0.965 121.867 122.820 0.021 0.000 1.859 34 A HA -0.322 3.998 4.320 0.000 0.000 0.217 34 A C 2.163 179.771 177.584 0.040 0.000 1.198 34 A CA 2.392 54.446 52.037 0.028 0.000 0.629 34 A CB -0.986 18.034 19.000 0.033 0.000 0.830 34 A HN 0.610 nan 8.150 nan 0.000 0.446 35 Y N 0.506 120.791 120.300 -0.025 0.000 2.274 35 Y HA -0.097 4.453 4.550 0.000 0.000 0.290 35 Y C 2.672 178.561 175.900 -0.019 0.000 1.145 35 Y CA 0.939 59.027 58.100 -0.021 0.000 1.203 35 Y CB -0.412 38.051 38.460 0.005 0.000 0.984 35 Y HN 0.348 nan 8.280 nan 0.000 0.533 36 A N 0.495 123.408 122.820 0.156 0.000 1.865 36 A HA 0.016 4.336 4.320 0.000 0.000 0.217 36 A C 1.887 179.473 177.584 0.002 0.000 1.191 36 A CA 1.310 53.396 52.037 0.081 0.000 0.623 36 A CB -1.460 17.561 19.000 0.035 0.000 0.826 36 A HN 0.461 nan 8.150 nan 0.000 0.444 37 A N -2.929 119.883 122.820 -0.012 0.000 2.372 37 A HA 0.473 4.793 4.320 0.000 0.000 0.271 37 A C 2.024 179.558 177.584 -0.084 0.000 1.470 37 A CA 0.568 52.584 52.037 -0.035 0.000 0.827 37 A CB -0.978 18.040 19.000 0.031 0.000 1.405 37 A HN 2.060 nan 8.150 nan 0.000 0.536 38 G N -1.675 107.085 108.800 -0.066 0.000 3.163 38 G HA2 -0.187 3.773 3.960 0.000 0.000 0.227 38 G HA3 -0.187 3.773 3.960 0.000 0.000 0.227 38 G C 1.546 176.365 174.900 -0.134 0.000 1.300 38 G CA 1.768 46.804 45.100 -0.105 0.000 0.867 38 G HN 2.028 nan 8.290 nan 0.000 0.533 39 A N 0.735 123.457 122.820 -0.163 0.000 2.216 39 A HA 0.271 4.591 4.320 0.000 0.000 0.214 39 A C 1.503 179.020 177.584 -0.111 0.000 1.160 39 A CA 1.194 53.150 52.037 -0.135 0.000 0.725 39 A CB -0.164 18.769 19.000 -0.111 0.000 0.784 39 A HN 0.405 nan 8.150 nan 0.000 0.472 40 R N 1.049 121.462 120.500 -0.145 0.000 2.421 40 R HA 0.098 4.438 4.340 0.000 0.000 0.305 40 R C -0.102 176.107 176.300 -0.152 0.000 1.039 40 R CA 0.213 56.186 56.100 -0.211 0.000 1.003 40 R CB 0.111 30.136 30.300 -0.459 0.000 0.959 40 R HN 0.596 nan 8.270 nan 0.000 0.427 41 Q N 1.404 121.136 119.800 -0.112 0.000 2.274 41 Q HA 0.269 4.609 4.340 0.000 0.000 0.256 41 Q C 0.777 176.751 176.000 -0.043 0.000 0.927 41 Q CA -0.307 55.461 55.803 -0.059 0.000 0.939 41 Q CB 1.374 30.088 28.738 -0.040 0.000 1.201 41 Q HN 0.781 nan 8.270 nan 0.000 0.426 42 G N 1.568 110.367 108.800 -0.001 0.000 2.609 42 G HA2 -0.132 3.828 3.960 0.000 0.000 0.167 42 G HA3 -0.132 3.828 3.960 0.000 0.000 0.167 42 G C -0.142 174.771 174.900 0.022 0.000 1.668 42 G CA 0.705 45.826 45.100 0.035 0.000 0.886 42 G HN 1.189 nan 8.290 nan 0.000 0.378 43 T N -1.683 112.885 114.554 0.023 0.000 2.553 43 T HA -0.148 4.202 4.350 0.000 0.000 0.502 43 T C -0.188 174.525 174.700 0.022 0.000 0.809 43 T CA 0.720 62.830 62.100 0.018 0.000 2.657 43 T CB -1.368 67.505 68.868 0.009 0.000 1.692 43 T HN 0.656 nan 8.240 nan 0.000 0.515 44 R N 1.829 122.345 120.500 0.028 0.000 2.599 44 R HA 0.846 5.186 4.340 0.000 0.000 0.295 44 R C 1.084 177.400 176.300 0.027 0.000 0.963 44 R CA -0.145 55.973 56.100 0.031 0.000 0.883 44 R CB 1.911 32.237 30.300 0.043 0.000 1.171 44 R HN 0.746 nan 8.270 nan 0.000 0.450 45 A N 2.132 124.966 122.820 0.025 0.000 3.534 45 A HA 0.150 4.470 4.320 0.000 0.000 0.160 45 A C -0.478 177.121 177.584 0.025 0.000 1.460 45 A CA 0.573 52.623 52.037 0.022 0.000 0.851 45 A CB -0.203 18.808 19.000 0.018 0.000 1.068 45 A HN 0.632 nan 8.150 nan 0.000 0.487 46 Q N -1.839 117.976 119.800 0.024 0.000 3.242 46 Q HA -0.089 4.251 4.340 0.000 0.000 0.024 46 Q C -1.337 174.676 176.000 0.022 0.000 1.714 46 Q CA 1.042 56.861 55.803 0.027 0.000 0.238 46 Q CB -0.853 27.909 28.738 0.040 0.000 0.593 46 Q HN 0.753 nan 8.270 nan 0.000 0.322 47 K N 0.835 121.246 120.400 0.018 0.000 2.615 47 K HA 0.380 4.700 4.320 0.000 0.000 0.249 47 K C 0.036 176.640 176.600 0.007 0.000 0.977 47 K CA -0.238 56.057 56.287 0.013 0.000 0.833 47 K CB 1.916 34.421 32.500 0.008 0.000 1.208 47 K HN 0.799 nan 8.250 nan 0.000 0.443 48 T N -0.897 113.664 114.554 0.011 0.000 2.701 48 T HA 0.025 4.375 4.350 0.000 0.000 0.303 48 T C 1.206 175.900 174.700 -0.011 0.000 1.030 48 T CA -0.292 61.810 62.100 0.003 0.000 1.010 48 T CB 0.554 69.433 68.868 0.017 0.000 1.007 48 T HN 0.753 nan 8.240 nan 0.000 0.532 49 R N 0.349 120.835 120.500 -0.024 0.000 2.377 49 R HA 0.165 4.505 4.340 0.000 0.000 0.207 49 R C 1.573 177.855 176.300 -0.030 0.000 1.075 49 R CA 0.900 56.978 56.100 -0.036 0.000 1.035 49 R CB -0.631 29.638 30.300 -0.052 0.000 0.857 49 R HN 0.622 nan 8.270 nan 0.000 0.475 50 A N 0.977 123.788 122.820 -0.016 0.000 2.127 50 A HA 0.113 4.433 4.320 0.000 0.000 0.204 50 A C 1.549 179.129 177.584 -0.007 0.000 1.243 50 A CA -0.209 51.821 52.037 -0.012 0.000 0.887 50 A CB 0.328 19.325 19.000 -0.004 0.000 0.933 50 A HN 0.329 nan 8.150 nan 0.000 0.479 51 E N 0.457 120.655 120.200 -0.003 0.000 2.285 51 E HA 0.035 4.385 4.350 0.000 0.000 0.194 51 E C 0.514 177.113 176.600 -0.002 0.000 0.997 51 E CA 0.284 56.684 56.400 0.001 0.000 0.845 51 E CB -0.120 29.584 29.700 0.006 0.000 0.782 51 E HN 0.432 nan 8.360 nan 0.000 0.491 52 V N 1.498 121.409 119.914 -0.006 0.000 3.893 52 V HA -0.046 4.074 4.120 0.000 0.000 0.284 52 V C 0.782 176.871 176.094 -0.007 0.000 1.040 52 V CA 0.635 62.931 62.300 -0.006 0.000 1.050 52 V CB 0.502 32.317 31.823 -0.012 0.000 1.209 52 V HN 0.271 nan 8.190 nan 0.000 0.457 53 T N -1.339 113.212 114.554 -0.006 0.000 3.009 53 T HA 0.729 5.079 4.350 0.000 0.000 0.346 53 T C -0.046 174.649 174.700 -0.008 0.000 1.092 53 T CA 0.069 62.165 62.100 -0.006 0.000 1.080 53 T CB 0.883 69.750 68.868 -0.001 0.000 1.037 53 T HN 1.062 nan 8.240 nan 0.000 0.487 54 G N 1.145 109.936 108.800 -0.015 0.000 3.420 54 G HA2 0.768 4.728 3.960 0.000 0.000 0.183 54 G HA3 0.768 4.728 3.960 0.000 0.000 0.183 54 G C -0.797 174.092 174.900 -0.017 0.000 1.315 54 G CA -0.393 44.696 45.100 -0.019 0.000 0.958 54 G HN 1.008 nan 8.290 nan 0.000 0.745 55 S N -2.007 113.678 115.700 -0.025 0.000 2.578 55 S HA 0.469 4.939 4.470 0.000 0.000 0.285 55 S C 0.987 175.574 174.600 -0.021 0.000 1.126 55 S CA 0.713 58.903 58.200 -0.017 0.000 0.878 55 S CB 0.905 64.100 63.200 -0.009 0.000 1.091 55 S HN 1.395 nan 8.310 nan 0.000 0.450 56 G N 2.733 111.526 108.800 -0.011 0.000 2.505 56 G HA2 -0.159 3.801 3.960 0.000 0.000 0.220 56 G HA3 -0.159 3.801 3.960 0.000 0.000 0.220 56 G C 0.648 175.553 174.900 0.008 0.000 1.145 56 G CA 1.110 46.207 45.100 -0.005 0.000 0.761 56 G HN 0.813 nan 8.290 nan 0.000 0.571 57 K N 0.430 120.839 120.400 0.013 0.000 2.542 57 K HA 0.104 4.424 4.320 0.000 0.000 0.276 57 K C -0.735 175.883 176.600 0.029 0.000 0.963 57 K CA 0.461 56.768 56.287 0.033 0.000 0.975 57 K CB 0.203 32.718 32.500 0.026 0.000 0.901 57 K HN 0.077 nan 8.250 nan 0.000 0.506 58 K N 4.064 124.512 120.400 0.081 0.000 2.565 58 K HA 0.304 4.624 4.320 0.000 0.000 0.249 58 K C -2.737 173.880 176.600 0.028 0.000 0.958 58 K CA -1.925 54.378 56.287 0.027 0.000 0.806 58 K CB 1.462 34.034 32.500 0.120 0.000 1.194 58 K HN 0.308 nan 8.250 nan 0.000 0.434 59 P HA 0.004 nan 4.420 nan 0.000 0.257 59 P C -0.516 176.734 177.300 -0.083 0.000 1.227 59 P CA 0.177 63.266 63.100 -0.019 0.000 0.981 59 P CB 0.071 31.763 31.700 -0.014 0.000 1.044 60 W N 1.935 123.250 121.300 0.026 0.000 4.389 60 W HA 0.225 4.885 4.660 0.000 0.000 0.235 60 W C 1.361 177.897 176.519 0.028 0.000 3.208 60 W CA -0.148 57.213 57.345 0.025 0.000 1.549 60 W CB 0.144 29.607 29.460 0.005 0.000 2.019 60 W HN -0.011 nan 8.180 nan 0.000 0.401 61 R N 0.083 120.836 120.500 0.421 0.000 3.590 61 R HA -0.255 4.085 4.340 0.000 0.000 0.463 61 R C 0.838 177.277 176.300 0.233 0.000 0.657 61 R CA 1.753 57.990 56.100 0.229 0.000 1.512 61 R CB -1.815 28.588 30.300 0.170 0.000 2.154 61 R HN 0.616 nan 8.270 nan 0.000 0.409 62 Q N 0.385 120.480 119.800 0.492 0.000 2.174 62 Q HA -0.269 4.071 4.340 0.000 0.000 0.427 62 Q C -0.790 175.339 176.000 0.215 0.000 0.692 62 Q CA 2.561 58.601 55.803 0.394 0.000 0.909 62 Q CB -0.618 28.007 28.738 -0.188 0.000 3.026 62 Q HN 0.204 nan 8.270 nan 0.000 0.891 63 K N 1.647 122.098 120.400 0.086 0.000 2.161 63 K HA 0.101 4.421 4.320 0.000 0.000 0.260 63 K C 0.309 176.948 176.600 0.065 0.000 1.158 63 K CA 1.093 57.419 56.287 0.065 0.000 1.172 63 K CB -0.342 32.170 32.500 0.019 0.000 0.917 63 K HN 0.590 nan 8.250 nan 0.000 0.410 64 G N 1.419 110.268 108.800 0.081 0.000 3.206 64 G HA2 -0.138 3.822 3.960 0.000 0.000 0.111 64 G HA3 -0.138 3.822 3.960 0.000 0.000 0.111 64 G C 0.037 174.976 174.900 0.065 0.000 1.043 64 G CA -0.333 44.806 45.100 0.065 0.000 1.273 64 G HN 0.421 nan 8.290 nan 0.000 0.502 65 T N 1.098 115.697 114.554 0.076 0.000 2.855 65 T HA 0.425 4.775 4.350 0.000 0.000 0.314 65 T C 1.935 176.670 174.700 0.058 0.000 1.077 65 T CA 1.184 63.320 62.100 0.060 0.000 1.095 65 T CB 0.723 69.627 68.868 0.061 0.000 0.987 65 T HN 0.968 nan 8.240 nan 0.000 0.546 66 G N 2.399 111.221 108.800 0.038 0.000 2.476 66 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 66 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 66 G C 0.787 175.706 174.900 0.031 0.000 1.164 66 G CA 0.847 45.965 45.100 0.029 0.000 0.768 66 G HN 0.910 nan 8.290 nan 0.000 0.560 67 R N 1.009 121.524 120.500 0.024 0.000 2.474 67 R HA 0.171 4.511 4.340 0.000 0.000 0.290 67 R C -0.080 176.242 176.300 0.037 0.000 0.918 67 R CA 0.434 56.541 56.100 0.010 0.000 1.130 67 R CB 0.056 30.357 30.300 0.000 0.000 0.881 67 R HN 0.156 nan 8.270 nan 0.000 0.416 68 A N 6.231 129.065 122.820 0.023 0.000 2.279 68 A HA 0.393 4.713 4.320 0.000 0.000 0.306 68 A C -0.327 177.297 177.584 0.065 0.000 1.300 68 A CA -0.609 51.465 52.037 0.061 0.000 0.925 68 A CB 0.325 19.351 19.000 0.043 0.000 1.152 68 A HN 0.938 nan 8.150 nan 0.000 0.544 69 R N 0.873 121.439 120.500 0.110 0.000 3.672 69 R HA -0.182 4.158 4.340 0.000 0.000 0.560 69 R C -0.048 175.927 176.300 -0.542 0.000 0.241 69 R CA 1.125 57.214 56.100 -0.019 0.000 1.736 69 R CB -1.862 28.543 30.300 0.175 0.000 0.986 69 R HN 2.012 nan 8.270 nan 0.000 0.574 70 S N -4.181 110.898 115.700 -1.035 0.000 4.368 70 S HA 0.077 4.547 4.470 0.000 0.000 0.068 70 S C 0.669 174.541 174.600 -1.214 0.000 0.860 70 S CA 0.231 57.802 58.200 -1.048 0.000 0.853 70 S CB -0.514 62.151 63.200 -0.891 0.000 0.797 70 S HN 1.188 nan 8.310 nan 0.000 0.762 71 G N 0.963 109.530 108.800 -0.388 0.000 2.535 71 G HA2 0.356 4.316 3.960 0.000 0.000 0.218 71 G HA3 0.356 4.316 3.960 0.000 0.000 0.218 71 G C 0.442 175.278 174.900 -0.106 0.000 1.122 71 G CA 0.862 46.052 45.100 0.151 0.000 0.769 71 G HN 1.568 nan 8.290 nan 0.000 0.549 72 S N -2.251 113.159 115.700 -0.484 0.000 2.645 72 S HA 0.230 4.700 4.470 0.000 0.000 0.268 72 S C -0.093 174.046 174.600 -0.768 0.000 1.110 72 S CA -0.504 57.427 58.200 -0.448 0.000 0.823 72 S CB 0.334 63.362 63.200 -0.287 0.000 1.091 72 S HN 0.179 nan 8.310 nan 0.000 0.466 73 I N 1.480 121.762 120.570 -0.480 0.000 3.793 73 I HA 0.352 4.522 4.170 0.000 0.000 0.315 73 I C 0.992 176.928 176.117 -0.301 0.000 1.275 73 I CA 0.220 61.265 61.300 -0.424 0.000 1.214 73 I CB -0.235 37.683 38.000 -0.137 0.000 1.018 73 I HN 0.623 nan 8.210 nan 0.000 0.439 74 K N 0.276 120.498 120.400 -0.296 0.000 2.358 74 K HA 0.150 4.470 4.320 0.000 0.000 0.197 74 K C 0.852 177.354 176.600 -0.165 0.000 1.025 74 K CA -0.099 56.092 56.287 -0.160 0.000 1.104 74 K CB 0.463 32.895 32.500 -0.112 0.000 0.855 74 K HN 0.129 nan 8.250 nan 0.000 0.531 75 S N 2.373 117.873 115.700 -0.333 0.000 2.626 75 S HA -0.003 4.467 4.470 0.000 0.000 0.303 75 S C -1.738 172.877 174.600 0.024 0.000 1.256 75 S CA -1.121 56.945 58.200 -0.225 0.000 1.069 75 S CB 0.584 63.481 63.200 -0.504 0.000 0.807 75 S HN -0.042 nan 8.310 nan 0.000 0.500 76 P HA -0.206 nan 4.420 nan 0.000 0.214 76 P C 1.543 178.900 177.300 0.095 0.000 1.169 76 P CA 1.953 65.067 63.100 0.023 0.000 0.908 76 P CB -0.203 31.470 31.700 -0.045 0.000 0.791 77 I N -5.640 115.014 120.570 0.139 0.000 2.399 77 I HA -0.181 3.989 4.170 0.000 0.000 0.254 77 I C 1.559 177.788 176.117 0.187 0.000 1.146 77 I CA 0.979 62.367 61.300 0.147 0.000 1.412 77 I CB -0.984 37.116 38.000 0.168 0.000 1.076 77 I HN -0.055 nan 8.210 nan 0.000 0.432 78 W N 2.395 123.660 121.300 -0.059 0.000 2.005 78 W HA 0.011 4.671 4.660 -0.000 0.000 0.358 78 W C 2.048 178.538 176.519 -0.049 0.000 1.343 78 W CA -0.417 56.892 57.345 -0.059 0.000 1.355 78 W CB 0.358 29.779 29.460 -0.064 0.000 1.263 78 W HN 0.137 nan 8.180 nan 0.000 0.643 79 R N 0.624 121.170 120.500 0.078 0.000 2.053 79 R HA -0.086 4.254 4.340 0.000 0.000 0.174 79 R C 0.846 177.189 176.300 0.072 0.000 0.971 79 R CA 1.263 57.379 56.100 0.026 0.000 1.242 79 R CB -1.049 29.239 30.300 -0.020 0.000 0.679 79 R HN 0.471 nan 8.270 nan 0.000 0.567 80 S N -0.269 115.474 115.700 0.073 0.000 2.560 80 S HA 0.360 4.830 4.470 0.000 0.000 0.284 80 S C 0.223 174.863 174.600 0.067 0.000 1.327 80 S CA -0.098 58.136 58.200 0.057 0.000 1.055 80 S CB 0.846 64.074 63.200 0.046 0.000 0.868 80 S HN 0.889 nan 8.310 nan 0.000 0.506 81 G N 1.376 110.200 108.800 0.039 0.000 3.138 81 G HA2 0.385 4.345 3.960 0.000 0.000 0.685 81 G HA3 0.385 4.345 3.960 0.000 0.000 0.685 81 G C 0.277 175.193 174.900 0.028 0.000 0.995 81 G CA -0.278 44.837 45.100 0.025 0.000 0.849 81 G HN 1.858 nan 8.290 nan 0.000 0.537 82 G N -0.335 108.470 108.800 0.008 0.000 2.693 82 G HA2 0.601 4.561 3.960 0.000 0.000 0.119 82 G HA3 0.601 4.561 3.960 0.000 0.000 0.119 82 G C 0.299 175.183 174.900 -0.027 0.000 1.063 82 G CA 1.065 46.163 45.100 -0.004 0.000 1.405 82 G HN 2.379 nan 8.290 nan 0.000 0.626 83 V N 1.759 121.653 119.914 -0.034 0.000 4.056 83 V HA -0.233 3.887 4.120 0.000 0.000 0.459 83 V C 1.699 177.728 176.094 -0.108 0.000 0.682 83 V CA 1.328 63.599 62.300 -0.049 0.000 1.872 83 V CB -2.147 29.667 31.823 -0.015 0.000 2.268 83 V HN 1.063 nan 8.190 nan 0.000 0.494 84 T N 4.064 118.489 114.554 -0.215 0.000 2.486 84 T HA -0.139 4.211 4.350 0.000 0.000 0.257 84 T C 0.447 174.872 174.700 -0.459 0.000 1.175 84 T CA 2.490 64.304 62.100 -0.477 0.000 1.207 84 T CB -0.177 68.188 68.868 -0.839 0.000 0.864 84 T HN 0.523 nan 8.240 nan 0.000 0.405 85 F N 1.555 121.511 119.950 0.011 0.000 2.300 85 F HA 0.608 5.135 4.527 0.000 0.000 0.364 85 F C 0.523 176.327 175.800 0.008 0.000 1.090 85 F CA -1.897 56.108 58.000 0.008 0.000 1.200 85 F CB -0.412 38.591 39.000 0.006 0.000 1.493 85 F HN 0.130 nan 8.300 nan 0.000 0.518 86 A N 2.478 125.374 122.820 0.127 0.000 2.701 86 A HA 0.390 4.710 4.320 0.000 0.000 0.290 86 A C 1.000 178.637 177.584 0.088 0.000 1.534 86 A CA 0.073 52.158 52.037 0.081 0.000 1.137 86 A CB -1.081 17.948 19.000 0.050 0.000 1.032 86 A HN 0.794 nan 8.150 nan 0.000 0.580 87 A N 4.039 126.913 122.820 0.091 0.000 2.567 87 A HA 0.357 4.677 4.320 0.000 0.000 0.240 87 A C 0.836 178.451 177.584 0.051 0.000 1.053 87 A CA 0.434 52.513 52.037 0.071 0.000 0.755 87 A CB 0.049 19.091 19.000 0.069 0.000 0.978 87 A HN 0.870 nan 8.150 nan 0.000 0.507 88 R N 1.974 122.498 120.500 0.040 0.000 2.902 88 R HA 0.455 4.795 4.340 0.000 0.000 0.258 88 R C -2.736 173.583 176.300 0.031 0.000 1.071 88 R CA -2.141 53.978 56.100 0.032 0.000 1.024 88 R CB 0.673 30.988 30.300 0.025 0.000 1.184 88 R HN 0.394 nan 8.270 nan 0.000 0.492 89 P HA -0.128 nan 4.420 nan 0.000 0.255 89 P C -0.988 176.333 177.300 0.035 0.000 1.161 89 P CA 0.864 63.985 63.100 0.035 0.000 0.768 89 P CB 0.343 32.058 31.700 0.025 0.000 0.746 90 Q N 1.881 121.717 119.800 0.060 0.000 2.427 90 Q HA 0.616 4.956 4.340 0.000 0.000 0.232 90 Q C -0.658 175.390 176.000 0.081 0.000 1.018 90 Q CA -0.782 55.041 55.803 0.033 0.000 0.965 90 Q CB 1.119 29.845 28.738 -0.020 0.000 1.232 90 Q HN 0.271 nan 8.270 nan 0.000 0.510 91 D N -1.266 119.148 120.400 0.024 0.000 2.736 91 D HA 0.275 4.915 4.640 0.000 0.000 0.243 91 D C -0.879 175.439 176.300 0.030 0.000 1.304 91 D CA -0.318 53.735 54.000 0.089 0.000 0.934 91 D CB 0.789 41.602 40.800 0.023 0.000 1.382 91 D HN 0.502 nan 8.370 nan 0.000 0.571 92 H N 0.854 119.907 119.070 -0.030 0.000 2.551 92 H HA 0.307 4.863 4.556 0.000 0.000 0.271 92 H C 0.260 175.564 175.328 -0.040 0.000 0.984 92 H CA -0.094 55.935 56.048 -0.031 0.000 1.164 92 H CB 0.304 30.049 29.762 -0.029 0.000 1.437 92 H HN 0.155 nan 8.280 nan 0.000 0.550 93 S N 2.728 118.469 115.700 0.069 0.000 2.752 93 S HA -0.030 4.440 4.470 0.000 0.000 0.329 93 S C 0.465 175.059 174.600 -0.010 0.000 1.204 93 S CA 0.054 58.256 58.200 0.004 0.000 1.252 93 S CB -0.114 63.075 63.200 -0.017 0.000 1.053 93 S HN 0.422 nan 8.310 nan 0.000 0.533 94 Q N 2.254 122.046 119.800 -0.012 0.000 2.316 94 Q HA 0.292 4.632 4.340 0.000 0.000 0.215 94 Q C 1.393 177.377 176.000 -0.027 0.000 1.020 94 Q CA -0.744 55.049 55.803 -0.016 0.000 0.970 94 Q CB 0.769 29.503 28.738 -0.006 0.000 1.187 94 Q HN 0.477 nan 8.270 nan 0.000 0.546 95 K N -0.004 120.384 120.400 -0.021 0.000 2.054 95 K HA 0.014 4.334 4.320 0.000 0.000 0.207 95 K C -0.195 176.391 176.600 -0.023 0.000 1.031 95 K CA 0.659 56.931 56.287 -0.024 0.000 0.952 95 K CB 0.175 32.666 32.500 -0.015 0.000 0.775 95 K HN 0.435 nan 8.250 nan 0.000 0.447 96 V N 3.753 123.664 119.914 -0.005 0.000 5.702 96 V HA -0.242 3.878 4.120 0.000 0.000 0.268 96 V C -0.268 175.837 176.094 0.019 0.000 0.689 96 V CA 0.575 62.883 62.300 0.013 0.000 0.965 96 V CB -2.098 29.735 31.823 0.016 0.000 1.107 96 V HN 0.696 nan 8.190 nan 0.000 0.434 97 N N 4.094 122.810 118.700 0.026 0.000 2.239 97 N HA -0.087 4.653 4.740 0.000 0.000 0.225 97 N C 1.232 176.791 175.510 0.081 0.000 1.283 97 N CA 0.598 53.669 53.050 0.035 0.000 0.868 97 N CB 0.888 39.392 38.487 0.029 0.000 1.098 97 N HN 0.758 nan 8.380 nan 0.000 0.436 98 K N 1.042 121.494 120.400 0.086 0.000 2.001 98 K HA -0.147 4.173 4.320 0.000 0.000 0.208 98 K C 1.354 178.033 176.600 0.132 0.000 1.048 98 K CA 1.109 57.490 56.287 0.157 0.000 0.932 98 K CB -0.148 32.420 32.500 0.113 0.000 0.715 98 K HN 0.453 nan 8.250 nan 0.000 0.437 99 K N 0.260 120.701 120.400 0.068 0.000 2.144 99 K HA -0.204 4.116 4.320 0.000 0.000 0.209 99 K C 2.245 178.861 176.600 0.027 0.000 1.047 99 K CA 2.296 58.604 56.287 0.034 0.000 0.927 99 K CB -0.218 32.294 32.500 0.020 0.000 0.716 99 K HN 0.349 nan 8.250 nan 0.000 0.454 100 M N -0.912 118.719 119.600 0.052 0.000 2.102 100 M HA -0.139 4.341 4.480 0.000 0.000 0.259 100 M C 2.228 178.561 176.300 0.056 0.000 1.083 100 M CA 1.259 56.584 55.300 0.042 0.000 1.141 100 M CB -0.670 31.961 32.600 0.052 0.000 1.318 100 M HN 0.045 nan 8.290 nan 0.000 0.421 101 Y N 1.751 122.049 120.300 -0.005 0.000 2.219 101 Y HA -0.299 4.251 4.550 0.000 0.000 0.283 101 Y C 2.347 178.241 175.900 -0.010 0.000 1.191 101 Y CA 1.648 59.749 58.100 0.001 0.000 1.199 101 Y CB -0.311 38.158 38.460 0.016 0.000 0.972 101 Y HN 0.055 nan 8.280 nan 0.000 0.527 102 R N 0.106 120.502 120.500 -0.174 0.000 2.092 102 R HA -0.106 4.234 4.340 0.000 0.000 0.226 102 R C 2.677 178.833 176.300 -0.240 0.000 1.140 102 R CA 1.452 57.398 56.100 -0.257 0.000 0.910 102 R CB -1.670 28.572 30.300 -0.097 0.000 0.822 102 R HN 0.493 nan 8.270 nan 0.000 0.433 103 G N 0.714 109.431 108.800 -0.138 0.000 2.499 103 G HA2 -0.243 3.717 3.960 0.000 0.000 0.221 103 G HA3 -0.243 3.717 3.960 0.000 0.000 0.221 103 G C 1.564 176.390 174.900 -0.124 0.000 1.109 103 G CA 1.175 46.204 45.100 -0.118 0.000 0.749 103 G HN 0.476 nan 8.290 nan 0.000 0.568 104 A N 0.824 123.563 122.820 -0.136 0.000 1.851 104 A HA 0.029 4.349 4.320 0.000 0.000 0.216 104 A C 2.236 179.747 177.584 -0.121 0.000 1.195 104 A CA 1.314 53.287 52.037 -0.107 0.000 0.622 104 A CB -0.445 18.516 19.000 -0.066 0.000 0.831 104 A HN 0.358 nan 8.150 nan 0.000 0.444 105 L N -1.118 119.963 121.223 -0.236 0.000 2.599 105 L HA 0.059 4.399 4.340 0.000 0.000 0.230 105 L C 2.128 178.877 176.870 -0.202 0.000 1.141 105 L CA 0.813 55.529 54.840 -0.207 0.000 0.877 105 L CB -0.196 41.679 42.059 -0.307 0.000 1.009 105 L HN 0.464 nan 8.230 nan 0.000 0.447 106 K N -0.238 120.043 120.400 -0.198 0.000 2.361 106 K HA -0.022 4.298 4.320 0.000 0.000 0.194 106 K C 1.923 178.439 176.600 -0.141 0.000 1.032 106 K CA 0.837 56.990 56.287 -0.224 0.000 1.048 106 K CB 0.416 32.796 32.500 -0.200 0.000 0.842 106 K HN 0.256 nan 8.250 nan 0.000 0.526 107 S N -0.312 115.360 115.700 -0.047 0.000 2.807 107 S HA 0.035 4.505 4.470 0.000 0.000 0.247 107 S C 1.730 176.443 174.600 0.187 0.000 1.078 107 S CA -0.356 57.888 58.200 0.073 0.000 0.867 107 S CB -0.208 63.045 63.200 0.088 0.000 0.797 107 S HN 0.128 nan 8.310 nan 0.000 0.515 108 I N 1.627 122.317 120.570 0.200 0.000 2.502 108 I HA -0.042 4.128 4.170 0.000 0.000 0.258 108 I C 1.934 178.110 176.117 0.099 0.000 1.172 108 I CA 1.041 62.505 61.300 0.273 0.000 1.430 108 I CB -0.601 37.507 38.000 0.180 0.000 1.086 108 I HN 0.399 nan 8.210 nan 0.000 0.440 109 L N -0.564 120.682 121.223 0.038 0.000 2.221 109 L HA 0.012 4.352 4.340 0.000 0.000 0.202 109 L C 2.610 179.533 176.870 0.089 0.000 1.074 109 L CA 1.647 56.508 54.840 0.035 0.000 0.795 109 L CB -0.646 41.389 42.059 -0.039 0.000 0.960 109 L HN 0.092 nan 8.230 nan 0.000 0.458 110 S N -0.596 115.132 115.700 0.046 0.000 2.353 110 S HA -0.222 4.248 4.470 0.000 0.000 0.222 110 S C 2.030 176.677 174.600 0.077 0.000 1.035 110 S CA 1.542 59.802 58.200 0.100 0.000 1.025 110 S CB -0.397 62.831 63.200 0.048 0.000 0.902 110 S HN 0.527 nan 8.310 nan 0.000 0.440 111 E N 0.842 121.059 120.200 0.029 0.000 2.153 111 E HA -0.061 4.289 4.350 0.000 0.000 0.194 111 E C 2.066 178.605 176.600 -0.102 0.000 0.988 111 E CA 0.604 56.950 56.400 -0.091 0.000 0.811 111 E CB -0.467 29.033 29.700 -0.333 0.000 0.746 111 E HN 0.554 nan 8.360 nan 0.000 0.466 112 L N 0.099 121.294 121.223 -0.047 0.000 2.261 112 L HA -0.191 4.149 4.340 0.000 0.000 0.216 112 L C 2.132 178.997 176.870 -0.008 0.000 1.114 112 L CA 0.696 55.519 54.840 -0.028 0.000 0.777 112 L CB 0.058 42.128 42.059 0.019 0.000 0.910 112 L HN 0.035 nan 8.230 nan 0.000 0.440 113 V N -1.501 118.426 119.914 0.022 0.000 2.992 113 V HA -0.047 4.073 4.120 0.000 0.000 0.250 113 V C 2.028 178.116 176.094 -0.009 0.000 1.090 113 V CA 0.581 62.888 62.300 0.013 0.000 1.101 113 V CB -0.448 31.403 31.823 0.046 0.000 0.743 113 V HN 0.363 nan 8.190 nan 0.000 0.468 114 R N 0.770 121.261 120.500 -0.016 0.000 2.369 114 R HA 0.010 4.350 4.340 0.000 0.000 0.200 114 R C 0.967 177.239 176.300 -0.046 0.000 1.046 114 R CA 0.569 56.651 56.100 -0.029 0.000 1.057 114 R CB -0.207 30.070 30.300 -0.038 0.000 0.888 114 R HN 0.581 nan 8.270 nan 0.000 0.474 115 Q N -0.698 119.074 119.800 -0.047 0.000 2.028 115 Q HA 0.018 4.358 4.340 0.000 0.000 0.207 115 Q C -0.672 175.307 176.000 -0.034 0.000 0.776 115 Q CA -0.092 55.682 55.803 -0.047 0.000 1.015 115 Q CB 0.830 29.527 28.738 -0.068 0.000 1.215 115 Q HN 0.062 nan 8.270 nan 0.000 0.445 116 D N 0.361 120.743 120.400 -0.030 0.000 2.758 116 D HA -0.266 4.374 4.640 0.000 0.000 0.191 116 D C 1.020 177.304 176.300 -0.027 0.000 1.036 116 D CA 1.837 55.820 54.000 -0.028 0.000 1.030 116 D CB -0.264 40.522 40.800 -0.023 0.000 1.109 116 D HN 0.280 nan 8.370 nan 0.000 0.430 117 R N -0.235 120.250 120.500 -0.026 0.000 2.174 117 R HA -0.115 4.225 4.340 0.000 0.000 0.253 117 R C 1.120 177.406 176.300 -0.024 0.000 1.165 117 R CA 1.044 57.132 56.100 -0.020 0.000 0.984 117 R CB -0.253 30.035 30.300 -0.020 0.000 0.873 117 R HN 0.371 nan 8.270 nan 0.000 0.456 118 L N 2.154 123.361 121.223 -0.026 0.000 2.260 118 L HA 0.213 4.553 4.340 0.000 0.000 0.289 118 L C -0.766 176.072 176.870 -0.054 0.000 1.057 118 L CA -0.286 54.532 54.840 -0.036 0.000 0.811 118 L CB 0.806 42.855 42.059 -0.017 0.000 1.184 118 L HN 0.036 nan 8.230 nan 0.000 0.429 119 I N 6.711 127.243 120.570 -0.063 0.000 2.464 119 I HA 0.159 4.329 4.170 0.000 0.000 0.277 119 I C 0.002 176.078 176.117 -0.069 0.000 1.040 119 I CA -0.348 60.916 61.300 -0.060 0.000 1.153 119 I CB 1.601 39.574 38.000 -0.045 0.000 1.274 119 I HN 0.205 nan 8.210 nan 0.000 0.469 120 V N 8.510 128.378 119.914 -0.076 0.000 2.583 120 V HA 0.571 4.691 4.120 0.000 0.000 0.287 120 V C -0.107 175.965 176.094 -0.037 0.000 1.051 120 V CA -0.047 62.211 62.300 -0.071 0.000 1.010 120 V CB 1.733 33.496 31.823 -0.101 0.000 0.988 120 V HN 0.479 nan 8.190 nan 0.000 0.478 121 V N 3.511 123.420 119.914 -0.008 0.000 3.040 121 V HA 0.749 4.869 4.120 0.000 0.000 0.312 121 V C -0.567 175.548 176.094 0.034 0.000 1.115 121 V CA -0.965 61.353 62.300 0.029 0.000 0.998 121 V CB 1.985 33.863 31.823 0.093 0.000 1.042 121 V HN 0.951 nan 8.190 nan 0.000 0.433 122 E N 1.937 122.154 120.200 0.028 0.000 1.795 122 E HA 0.449 4.799 4.350 0.000 0.000 0.261 122 E C -0.610 176.011 176.600 0.034 0.000 1.238 122 E CA -0.149 56.263 56.400 0.020 0.000 1.001 122 E CB -0.577 29.127 29.700 0.006 0.000 1.065 122 E HN 0.709 nan 8.360 nan 0.000 0.418 123 K N 1.033 121.463 120.400 0.050 0.000 7.076 123 K HA -0.190 4.130 4.320 0.000 0.000 0.747 123 K C -1.134 175.532 176.600 0.111 0.000 2.505 123 K CA 0.574 56.899 56.287 0.064 0.000 1.814 123 K CB -0.890 31.625 32.500 0.024 0.000 2.142 123 K HN 0.545 nan 8.250 nan 0.000 0.274 124 F N 2.324 122.261 119.950 -0.021 0.000 2.540 124 F HA 0.778 5.305 4.527 0.000 0.000 0.317 124 F C 0.031 175.822 175.800 -0.015 0.000 1.104 124 F CA -0.010 57.978 58.000 -0.019 0.000 0.913 124 F CB 2.209 41.194 39.000 -0.025 0.000 1.170 124 F HN 0.475 nan 8.300 nan 0.000 0.450 125 S N 3.331 118.853 115.700 -0.297 0.000 2.694 125 S HA 0.742 5.212 4.470 0.000 0.000 0.273 125 S C -2.051 172.404 174.600 -0.241 0.000 1.180 125 S CA -0.208 57.937 58.200 -0.092 0.000 0.864 125 S CB 0.851 64.035 63.200 -0.027 0.000 1.198 125 S HN 0.813 nan 8.310 nan 0.000 0.499 126 V N 0.522 120.387 119.914 -0.081 0.000 3.271 126 V HA 0.745 4.865 4.120 0.000 0.000 0.305 126 V C -0.434 175.631 176.094 -0.047 0.000 1.303 126 V CA 0.162 62.419 62.300 -0.073 0.000 1.038 126 V CB 1.800 33.624 31.823 0.002 0.000 1.197 126 V HN 1.073 nan 8.190 nan 0.000 0.478 127 E N 0.606 120.789 120.200 -0.028 0.000 3.293 127 E HA 0.388 4.738 4.350 0.000 0.000 0.218 127 E C 0.253 176.849 176.600 -0.005 0.000 1.112 127 E CA 0.592 56.980 56.400 -0.020 0.000 1.642 127 E CB 0.898 30.581 29.700 -0.029 0.000 1.630 127 E HN 0.743 nan 8.360 nan 0.000 0.820 128 A N 2.095 124.914 122.820 -0.003 0.000 2.350 128 A HA 0.621 4.941 4.320 0.000 0.000 0.324 128 A C -2.539 175.052 177.584 0.011 0.000 1.118 128 A CA -1.749 50.290 52.037 0.003 0.000 0.783 128 A CB 1.316 20.315 19.000 -0.000 0.000 1.236 128 A HN -0.142 nan 8.150 nan 0.000 0.457 129 P HA 0.061 nan 4.420 nan 0.000 0.238 129 P C -0.854 176.452 177.300 0.011 0.000 1.649 129 P CA 0.780 63.888 63.100 0.014 0.000 0.960 129 P CB -0.243 31.462 31.700 0.007 0.000 1.911 130 K N 0.375 120.784 120.400 0.016 0.000 2.579 130 K HA 0.179 4.499 4.320 0.000 0.000 0.250 130 K C 1.310 177.925 176.600 0.024 0.000 0.952 130 K CA -0.209 56.087 56.287 0.015 0.000 0.857 130 K CB 1.197 33.703 32.500 0.010 0.000 1.123 130 K HN 0.088 nan 8.250 nan 0.000 0.433 131 T N -0.870 113.701 114.554 0.028 0.000 2.737 131 T HA -0.233 4.117 4.350 0.000 0.000 0.269 131 T C 1.704 176.427 174.700 0.038 0.000 1.040 131 T CA 1.120 63.244 62.100 0.040 0.000 1.142 131 T CB 0.070 68.961 68.868 0.038 0.000 0.861 131 T HN 0.499 nan 8.240 nan 0.000 0.456 132 K N 1.536 121.952 120.400 0.027 0.000 2.077 132 K HA -0.185 4.135 4.320 0.000 0.000 0.213 132 K C 2.199 178.813 176.600 0.023 0.000 1.051 132 K CA 1.734 58.035 56.287 0.023 0.000 0.929 132 K CB -0.762 31.747 32.500 0.016 0.000 0.715 132 K HN 0.528 nan 8.250 nan 0.000 0.451 133 L N 0.419 121.654 121.223 0.019 0.000 1.932 133 L HA -0.241 4.099 4.340 0.000 0.000 0.217 133 L C 2.588 179.473 176.870 0.025 0.000 1.077 133 L CA 1.127 55.974 54.840 0.011 0.000 0.765 133 L CB -0.717 41.343 42.059 0.001 0.000 0.888 133 L HN 0.215 nan 8.230 nan 0.000 0.433 134 L N 0.023 121.274 121.223 0.046 0.000 2.551 134 L HA -0.146 4.194 4.340 0.000 0.000 0.230 134 L C 2.188 179.111 176.870 0.088 0.000 1.163 134 L CA 1.615 56.509 54.840 0.091 0.000 0.826 134 L CB -0.913 41.226 42.059 0.133 0.000 0.943 134 L HN 0.251 nan 8.230 nan 0.000 0.452 135 A N -0.162 122.694 122.820 0.061 0.000 1.835 135 A HA -0.185 4.135 4.320 0.000 0.000 0.213 135 A C 2.039 179.654 177.584 0.050 0.000 1.210 135 A CA 1.228 53.298 52.037 0.056 0.000 0.605 135 A CB -0.562 18.464 19.000 0.043 0.000 0.860 135 A HN 0.596 nan 8.150 nan 0.000 0.447 136 Q N -0.025 119.797 119.800 0.037 0.000 2.230 136 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 136 Q C 1.586 177.606 176.000 0.033 0.000 0.963 136 Q CA 1.815 57.636 55.803 0.030 0.000 0.866 136 Q CB -0.446 28.303 28.738 0.018 0.000 0.931 136 Q HN 0.488 nan 8.270 nan 0.000 0.452 137 K N 1.218 121.639 120.400 0.036 0.000 2.127 137 K HA -0.128 4.192 4.320 0.000 0.000 0.208 137 K C 1.679 178.325 176.600 0.075 0.000 1.047 137 K CA 1.600 57.909 56.287 0.035 0.000 0.927 137 K CB -0.492 32.027 32.500 0.030 0.000 0.716 137 K HN 0.411 nan 8.250 nan 0.000 0.450 138 L N 0.789 122.067 121.223 0.091 0.000 2.027 138 L HA -0.171 4.169 4.340 0.000 0.000 0.206 138 L C 2.527 179.435 176.870 0.063 0.000 1.074 138 L CA 1.899 56.794 54.840 0.093 0.000 0.745 138 L CB -0.745 41.363 42.059 0.082 0.000 0.898 138 L HN 0.348 nan 8.230 nan 0.000 0.433 139 K N -0.163 120.266 120.400 0.049 0.000 2.160 139 K HA -0.241 4.079 4.320 0.000 0.000 0.206 139 K C 1.265 177.884 176.600 0.032 0.000 1.047 139 K CA 2.089 58.397 56.287 0.036 0.000 0.930 139 K CB -0.331 32.186 32.500 0.029 0.000 0.720 139 K HN 0.226 nan 8.250 nan 0.000 0.450 140 D N 0.859 121.279 120.400 0.033 0.000 2.183 140 D HA -0.074 4.566 4.640 0.000 0.000 0.203 140 D C 1.559 177.879 176.300 0.033 0.000 0.969 140 D CA 1.328 55.344 54.000 0.026 0.000 0.842 140 D CB 0.011 40.821 40.800 0.018 0.000 0.957 140 D HN 0.432 nan 8.370 nan 0.000 0.484 141 M N -0.545 119.085 119.600 0.051 0.000 2.404 141 M HA 0.410 4.890 4.480 0.000 0.000 0.271 141 M C 0.460 176.786 176.300 0.043 0.000 1.128 141 M CA -0.223 55.110 55.300 0.056 0.000 0.982 141 M CB 0.739 33.396 32.600 0.095 0.000 1.445 141 M HN -0.106 nan 8.290 nan 0.000 0.495 142 A N 1.900 124.742 122.820 0.038 0.000 2.511 142 A HA -0.164 4.156 4.320 0.000 0.000 0.297 142 A C -0.295 177.308 177.584 0.032 0.000 1.476 142 A CA 0.698 52.754 52.037 0.031 0.000 0.757 142 A CB -2.220 16.793 19.000 0.023 0.000 1.072 142 A HN 0.608 nan 8.150 nan 0.000 0.413 143 L N -0.458 120.789 121.223 0.041 0.000 2.346 143 L HA 0.735 5.075 4.340 0.000 0.000 0.276 143 L C 0.144 177.039 176.870 0.042 0.000 1.006 143 L CA -0.510 54.352 54.840 0.035 0.000 0.817 143 L CB 1.962 44.039 42.059 0.031 0.000 1.272 143 L HN 0.689 nan 8.230 nan 0.000 0.421 144 E N 1.451 121.677 120.200 0.043 0.000 2.343 144 E HA 0.343 4.693 4.350 0.000 0.000 0.278 144 E C -1.339 175.309 176.600 0.079 0.000 0.910 144 E CA -0.872 55.565 56.400 0.062 0.000 0.757 144 E CB 1.798 31.533 29.700 0.058 0.000 1.218 144 E HN 0.405 nan 8.360 nan 0.000 0.435 145 D N 0.871 121.342 120.400 0.118 0.000 2.828 145 D HA -0.108 4.532 4.640 0.000 0.000 0.241 145 D C -1.000 175.418 176.300 0.195 0.000 1.142 145 D CA 0.728 54.849 54.000 0.201 0.000 0.755 145 D CB -0.583 40.311 40.800 0.156 0.000 1.014 145 D HN 0.318 nan 8.370 nan 0.000 0.420 146 V N 1.373 121.330 119.914 0.072 0.000 2.919 146 V HA 0.321 4.441 4.120 0.000 0.000 0.316 146 V C 1.263 177.144 176.094 -0.355 0.000 1.077 146 V CA -1.020 61.226 62.300 -0.090 0.000 0.977 146 V CB 2.380 34.133 31.823 -0.117 0.000 1.039 146 V HN 0.131 nan 8.190 nan 0.000 0.441 147 L N 2.338 123.294 121.223 -0.445 0.000 2.127 147 L HA 0.173 4.513 4.340 0.000 0.000 0.203 147 L C 1.427 178.041 176.870 -0.426 0.000 1.080 147 L CA 1.423 55.892 54.840 -0.619 0.000 0.768 147 L CB -0.171 41.606 42.059 -0.470 0.000 0.924 147 L HN 0.775 nan 8.230 nan 0.000 0.444 148 I N -0.360 119.987 120.570 -0.371 0.000 5.740 148 I HA -0.285 3.885 4.170 0.000 0.000 0.126 148 I C 0.813 176.739 176.117 -0.318 0.000 1.816 148 I CA 0.421 61.468 61.300 -0.422 0.000 2.039 148 I CB -2.542 35.216 38.000 -0.403 0.000 3.384 148 I HN 0.263 nan 8.210 nan 0.000 0.170 149 I N 2.148 122.564 120.570 -0.256 0.000 2.872 149 I HA 0.115 4.285 4.170 0.000 0.000 0.291 149 I C 1.196 177.228 176.117 -0.142 0.000 1.216 149 I CA 1.285 62.475 61.300 -0.183 0.000 1.424 149 I CB 0.980 38.893 38.000 -0.146 0.000 1.351 149 I HN 0.510 nan 8.210 nan 0.000 0.592 150 T N 2.145 116.639 114.554 -0.099 0.000 2.742 150 T HA 0.521 4.871 4.350 0.000 0.000 0.282 150 T C 0.597 175.275 174.700 -0.036 0.000 1.025 150 T CA -0.205 61.864 62.100 -0.053 0.000 1.020 150 T CB 1.278 70.135 68.868 -0.019 0.000 1.317 150 T HN 0.620 nan 8.240 nan 0.000 0.538 151 G N -1.041 107.750 108.800 -0.014 0.000 2.939 151 G HA2 0.318 4.278 3.960 0.000 0.000 0.210 151 G HA3 0.318 4.278 3.960 0.000 0.000 0.210 151 G C 0.880 175.775 174.900 -0.009 0.000 1.160 151 G CA 0.470 45.565 45.100 -0.009 0.000 0.770 151 G HN 0.728 nan 8.290 nan 0.000 0.543 152 E N -1.751 118.443 120.200 -0.010 0.000 3.566 152 E HA 0.223 4.573 4.350 0.000 0.000 0.241 152 E C 0.163 176.751 176.600 -0.020 0.000 1.208 152 E CA -0.333 56.061 56.400 -0.009 0.000 1.773 152 E CB 0.023 29.725 29.700 0.003 0.000 1.818 152 E HN 0.309 nan 8.360 nan 0.000 0.865 153 L N 1.973 123.191 121.223 -0.009 0.000 0.651 153 L HA -0.121 4.219 4.340 0.000 0.000 0.358 153 L C -1.608 175.264 176.870 0.004 0.000 1.004 153 L CA 1.389 56.220 54.840 -0.015 0.000 1.222 153 L CB -0.491 41.518 42.059 -0.084 0.000 0.111 153 L HN 0.439 nan 8.230 nan 0.000 0.117 154 D N 2.694 123.117 120.400 0.039 0.000 2.575 154 D HA 0.489 5.129 4.640 0.000 0.000 0.236 154 D C 0.404 176.780 176.300 0.128 0.000 1.075 154 D CA -0.480 53.559 54.000 0.066 0.000 0.860 154 D CB 1.109 41.943 40.800 0.056 0.000 1.475 154 D HN 0.516 nan 8.370 nan 0.000 0.474 155 E N 0.979 121.271 120.200 0.154 0.000 2.219 155 E HA -0.247 4.103 4.350 0.000 0.000 0.198 155 E C 1.126 177.824 176.600 0.162 0.000 0.998 155 E CA 0.948 57.482 56.400 0.223 0.000 0.818 155 E CB -0.138 29.651 29.700 0.150 0.000 0.741 155 E HN 0.604 nan 8.360 nan 0.000 0.477 156 N N 0.239 119.003 118.700 0.107 0.000 2.120 156 N HA -0.158 4.582 4.740 0.000 0.000 0.188 156 N C 1.683 177.251 175.510 0.097 0.000 1.024 156 N CA 0.711 53.807 53.050 0.076 0.000 0.852 156 N CB -0.068 38.450 38.487 0.051 0.000 1.003 156 N HN 0.074 nan 8.380 nan 0.000 0.424 157 L N -0.467 120.832 121.223 0.127 0.000 2.179 157 L HA 0.162 4.502 4.340 0.000 0.000 0.208 157 L C 1.688 178.692 176.870 0.223 0.000 1.096 157 L CA 1.249 56.179 54.840 0.150 0.000 0.779 157 L CB -0.849 41.298 42.059 0.147 0.000 0.922 157 L HN 0.256 nan 8.230 nan 0.000 0.443 158 F N -0.945 119.025 119.950 0.033 0.000 2.102 158 F HA -0.268 4.259 4.527 0.000 0.000 0.298 158 F C 2.080 177.895 175.800 0.025 0.000 1.105 158 F CA 0.765 58.780 58.000 0.024 0.000 1.239 158 F CB 0.172 39.183 39.000 0.019 0.000 0.991 158 F HN 0.143 nan 8.300 nan 0.000 0.474 159 L N 1.020 122.290 121.223 0.078 0.000 2.127 159 L HA -0.098 4.242 4.340 0.000 0.000 0.211 159 L C 1.445 178.321 176.870 0.011 0.000 1.089 159 L CA 1.274 56.082 54.840 -0.053 0.000 0.757 159 L CB -1.455 40.589 42.059 -0.026 0.000 0.899 159 L HN 0.083 nan 8.230 nan 0.000 0.434 160 A N -1.633 121.233 122.820 0.077 0.000 2.388 160 A HA 0.505 4.825 4.320 0.000 0.000 0.257 160 A C 1.365 179.013 177.584 0.107 0.000 1.095 160 A CA 0.182 52.268 52.037 0.082 0.000 0.791 160 A CB 0.035 19.092 19.000 0.095 0.000 1.029 160 A HN 0.764 nan 8.150 nan 0.000 0.489 161 A N 0.968 123.841 122.820 0.087 0.000 3.132 161 A HA -0.212 4.108 4.320 0.000 0.000 0.266 161 A C 1.815 179.457 177.584 0.097 0.000 1.216 161 A CA 1.564 53.657 52.037 0.093 0.000 0.985 161 A CB -1.625 17.436 19.000 0.101 0.000 1.102 161 A HN 0.968 nan 8.150 nan 0.000 0.833 162 R N 0.286 120.825 120.500 0.066 0.000 2.193 162 R HA -0.046 4.294 4.340 0.000 0.000 0.213 162 R C 1.606 177.917 176.300 0.018 0.000 1.055 162 R CA 1.526 57.635 56.100 0.015 0.000 0.995 162 R CB -0.307 29.911 30.300 -0.136 0.000 0.893 162 R HN 0.784 nan 8.270 nan 0.000 0.459 163 N N -0.022 118.698 118.700 0.033 0.000 2.414 163 N HA 0.049 4.789 4.740 0.000 0.000 0.177 163 N C 0.442 175.997 175.510 0.075 0.000 1.062 163 N CA -0.084 52.991 53.050 0.041 0.000 0.890 163 N CB 0.464 38.967 38.487 0.026 0.000 1.070 163 N HN 0.058 nan 8.380 nan 0.000 0.454 164 L N 0.387 121.660 121.223 0.085 0.000 2.474 164 L HA -0.000 4.340 4.340 0.000 0.000 0.259 164 L C 1.613 178.579 176.870 0.160 0.000 1.232 164 L CA 0.147 55.055 54.840 0.113 0.000 0.821 164 L CB 0.537 42.655 42.059 0.098 0.000 1.108 164 L HN 0.244 nan 8.230 nan 0.000 0.495 165 H N 0.033 119.154 119.070 0.086 0.000 2.373 165 H HA 0.109 4.665 4.556 0.000 0.000 0.290 165 H C 0.797 176.228 175.328 0.171 0.000 0.989 165 H CA 0.141 56.255 56.048 0.109 0.000 1.250 165 H CB 0.485 30.290 29.762 0.071 0.000 1.477 165 H HN 0.278 nan 8.280 nan 0.000 0.551 166 K N 1.677 122.179 120.400 0.170 0.000 2.942 166 K HA 0.104 4.424 4.320 0.000 0.000 0.249 166 K C -0.439 176.241 176.600 0.134 0.000 0.911 166 K CA 0.273 56.658 56.287 0.164 0.000 1.100 166 K CB -0.873 31.732 32.500 0.174 0.000 0.952 166 K HN 0.197 nan 8.250 nan 0.000 0.467 167 V N -0.448 119.514 119.914 0.080 0.000 3.036 167 V HA 0.320 4.440 4.120 0.000 0.000 0.288 167 V C -2.323 173.734 176.094 -0.061 0.000 1.407 167 V CA -0.926 61.349 62.300 -0.042 0.000 0.983 167 V CB 2.600 34.415 31.823 -0.013 0.000 1.128 167 V HN 0.162 nan 8.190 nan 0.000 0.439 168 D N 4.169 124.448 120.400 -0.203 0.000 2.337 168 D HA 0.303 4.943 4.640 0.000 0.000 0.238 168 D C -0.363 175.832 176.300 -0.175 0.000 1.331 168 D CA 0.045 53.973 54.000 -0.121 0.000 0.967 168 D CB 1.625 42.355 40.800 -0.117 0.000 1.382 168 D HN 1.018 nan 8.370 nan 0.000 0.549 169 V N 1.976 121.832 119.914 -0.095 0.000 2.458 169 V HA 0.442 4.562 4.120 0.000 0.000 0.287 169 V C 0.396 176.327 176.094 -0.272 0.000 1.009 169 V CA 0.004 62.211 62.300 -0.154 0.000 1.091 169 V CB -0.046 31.745 31.823 -0.053 0.000 0.960 169 V HN 0.308 nan 8.190 nan 0.000 0.476 170 R N 2.703 123.057 120.500 -0.243 0.000 2.888 170 R HA 0.609 4.949 4.340 0.000 0.000 0.264 170 R C -0.915 175.278 176.300 -0.179 0.000 1.045 170 R CA -0.832 55.124 56.100 -0.239 0.000 0.962 170 R CB 1.466 31.658 30.300 -0.180 0.000 1.210 170 R HN 0.867 nan 8.270 nan 0.000 0.479 171 D N -0.417 119.895 120.400 -0.147 0.000 2.294 171 D HA 0.370 5.010 4.640 0.000 0.000 0.250 171 D C 0.630 176.891 176.300 -0.065 0.000 1.058 171 D CA -0.056 53.887 54.000 -0.095 0.000 0.950 171 D CB 1.658 42.411 40.800 -0.079 0.000 1.158 171 D HN 0.494 nan 8.370 nan 0.000 0.453 172 A N 1.370 124.165 122.820 -0.043 0.000 1.858 172 A HA -0.159 4.161 4.320 0.000 0.000 0.216 172 A C 2.148 179.727 177.584 -0.009 0.000 1.190 172 A CA 2.629 54.652 52.037 -0.023 0.000 0.617 172 A CB -1.626 17.369 19.000 -0.009 0.000 0.827 172 A HN 0.779 nan 8.150 nan 0.000 0.443 173 T N -1.832 112.720 114.554 -0.004 0.000 2.635 173 T HA -0.060 4.290 4.350 0.000 0.000 0.267 173 T C 1.526 176.238 174.700 0.020 0.000 1.040 173 T CA 1.594 63.701 62.100 0.011 0.000 1.156 173 T CB -1.135 67.739 68.868 0.009 0.000 0.863 173 T HN 0.670 nan 8.240 nan 0.000 0.430 174 G N 1.668 110.470 108.800 0.003 0.000 3.397 174 G HA2 0.392 4.352 3.960 0.000 0.000 0.248 174 G HA3 0.392 4.352 3.960 0.000 0.000 0.248 174 G C 0.174 175.080 174.900 0.010 0.000 1.284 174 G CA -0.594 44.513 45.100 0.011 0.000 1.570 174 G HN 0.788 nan 8.290 nan 0.000 0.587 175 I N -0.162 120.421 120.570 0.022 0.000 2.634 175 I HA 0.149 4.319 4.170 0.000 0.000 0.284 175 I C -0.695 175.440 176.117 0.031 0.000 1.124 175 I CA -0.476 60.829 61.300 0.008 0.000 1.417 175 I CB 1.030 39.033 38.000 0.006 0.000 1.396 175 I HN -0.015 nan 8.210 nan 0.000 0.571 176 D N 8.625 129.013 120.400 -0.020 0.000 2.303 176 D HA 0.310 4.950 4.640 0.000 0.000 0.236 176 D C -2.095 174.115 176.300 -0.151 0.000 1.068 176 D CA -1.994 51.954 54.000 -0.085 0.000 0.830 176 D CB 2.267 43.021 40.800 -0.078 0.000 1.109 176 D HN 0.286 nan 8.370 nan 0.000 0.496 177 P HA -0.170 nan 4.420 nan 0.000 0.210 177 P C 1.592 178.786 177.300 -0.178 0.000 1.189 177 P CA 0.529 63.538 63.100 -0.151 0.000 0.920 177 P CB 0.248 31.909 31.700 -0.065 0.000 0.782 178 V N -0.510 119.201 119.914 -0.338 0.000 2.469 178 V HA -0.232 3.888 4.120 0.000 0.000 0.251 178 V C 2.154 178.213 176.094 -0.059 0.000 1.064 178 V CA 2.430 64.630 62.300 -0.168 0.000 1.066 178 V CB -1.274 30.446 31.823 -0.171 0.000 0.667 178 V HN 0.077 nan 8.190 nan 0.000 0.461 179 S N -0.258 115.410 115.700 -0.053 0.000 2.399 179 S HA -0.082 4.388 4.470 0.000 0.000 0.231 179 S C 1.728 176.435 174.600 0.177 0.000 1.022 179 S CA 1.662 59.951 58.200 0.148 0.000 0.983 179 S CB -0.300 62.979 63.200 0.132 0.000 0.803 179 S HN 0.589 nan 8.310 nan 0.000 0.480 180 L N 0.796 122.049 121.223 0.051 0.000 1.994 180 L HA -0.086 4.254 4.340 0.000 0.000 0.208 180 L C 2.316 179.231 176.870 0.075 0.000 1.071 180 L CA 1.415 56.283 54.840 0.046 0.000 0.745 180 L CB -0.474 41.592 42.059 0.011 0.000 0.892 180 L HN 0.330 nan 8.230 nan 0.000 0.431 181 I N -0.234 120.372 120.570 0.061 0.000 2.454 181 I HA -0.151 4.019 4.170 0.000 0.000 0.254 181 I C 1.509 177.660 176.117 0.057 0.000 1.156 181 I CA 0.262 61.596 61.300 0.057 0.000 1.433 181 I CB 0.050 38.091 38.000 0.069 0.000 1.082 181 I HN 0.186 nan 8.210 nan 0.000 0.432 182 A N 0.004 122.874 122.820 0.084 0.000 2.259 182 A HA 0.462 4.782 4.320 0.000 0.000 0.278 182 A C -0.212 177.483 177.584 0.186 0.000 1.107 182 A CA -0.314 51.735 52.037 0.021 0.000 0.828 182 A CB -0.056 18.885 19.000 -0.098 0.000 1.111 182 A HN 0.356 nan 8.150 nan 0.000 0.498 183 F N -1.395 118.541 119.950 -0.024 0.000 2.122 183 F HA -0.198 4.329 4.527 0.000 0.000 0.483 183 F C 0.908 176.693 175.800 -0.026 0.000 1.256 183 F CA 0.791 58.772 58.000 -0.032 0.000 1.544 183 F CB -0.672 38.295 39.000 -0.055 0.000 2.639 183 F HN 0.829 nan 8.300 nan 0.000 0.704 184 D N 1.375 121.866 120.400 0.153 0.000 2.103 184 D HA -0.123 4.517 4.640 0.000 0.000 0.190 184 D C 0.858 177.197 176.300 0.065 0.000 0.997 184 D CA 1.973 56.021 54.000 0.079 0.000 0.833 184 D CB 0.145 40.983 40.800 0.062 0.000 0.961 184 D HN 0.431 nan 8.370 nan 0.000 0.447 185 K N -1.102 119.336 120.400 0.063 0.000 2.283 185 K HA 0.564 4.884 4.320 0.000 0.000 0.257 185 K C -1.264 175.317 176.600 -0.031 0.000 1.066 185 K CA -0.763 55.531 56.287 0.012 0.000 0.891 185 K CB 3.225 35.719 32.500 -0.009 0.000 1.438 185 K HN -0.141 nan 8.250 nan 0.000 0.464 186 V N 0.958 120.830 119.914 -0.070 0.000 3.049 186 V HA 0.307 4.427 4.120 0.000 0.000 0.309 186 V C -0.122 175.885 176.094 -0.145 0.000 1.148 186 V CA -0.538 61.683 62.300 -0.132 0.000 0.990 186 V CB 2.048 33.803 31.823 -0.113 0.000 1.039 186 V HN 0.592 nan 8.190 nan 0.000 0.430 187 V N 4.421 124.208 119.914 -0.213 0.000 2.465 187 V HA 0.309 4.429 4.120 0.000 0.000 0.230 187 V C 1.010 177.006 176.094 -0.164 0.000 1.084 187 V CA 0.976 63.139 62.300 -0.229 0.000 1.092 187 V CB -0.316 31.241 31.823 -0.442 0.000 0.730 187 V HN 1.227 nan 8.190 nan 0.000 0.491 188 M N 1.483 120.979 119.600 -0.174 0.000 4.043 188 M HA -0.159 4.321 4.480 0.000 0.000 0.157 188 M C 0.309 176.566 176.300 -0.072 0.000 1.531 188 M CA 0.533 55.769 55.300 -0.106 0.000 1.096 188 M CB -0.789 31.765 32.600 -0.075 0.000 1.346 188 M HN 0.767 nan 8.290 nan 0.000 0.195 189 T N 2.754 117.284 114.554 -0.040 0.000 2.652 189 T HA 0.584 4.934 4.350 0.000 0.000 0.345 189 T C 1.195 175.885 174.700 -0.017 0.000 1.051 189 T CA 0.173 62.272 62.100 -0.002 0.000 1.021 189 T CB 0.663 69.548 68.868 0.027 0.000 1.141 189 T HN 1.253 nan 8.240 nan 0.000 0.518 190 A N -0.481 122.334 122.820 -0.008 0.000 2.016 190 A HA 0.033 4.353 4.320 0.000 0.000 0.217 190 A C 2.185 179.761 177.584 -0.013 0.000 1.162 190 A CA 1.425 53.450 52.037 -0.020 0.000 0.662 190 A CB -0.916 18.076 19.000 -0.014 0.000 0.812 190 A HN 0.988 nan 8.150 nan 0.000 0.450 191 D N 0.210 120.608 120.400 -0.003 0.000 2.149 191 D HA -0.005 4.635 4.640 0.000 0.000 0.206 191 D C 2.110 178.414 176.300 0.006 0.000 0.967 191 D CA 1.152 55.154 54.000 0.003 0.000 0.848 191 D CB -0.109 40.694 40.800 0.006 0.000 0.998 191 D HN 0.254 nan 8.370 nan 0.000 0.474 192 A N 0.992 123.813 122.820 0.001 0.000 1.903 192 A HA -0.180 4.140 4.320 0.000 0.000 0.219 192 A C 2.628 180.227 177.584 0.025 0.000 1.191 192 A CA 2.089 54.128 52.037 0.003 0.000 0.638 192 A CB -1.016 17.975 19.000 -0.014 0.000 0.823 192 A HN 0.253 nan 8.150 nan 0.000 0.451 193 V N 0.361 120.285 119.914 0.017 0.000 2.343 193 V HA -0.280 3.840 4.120 0.000 0.000 0.247 193 V C 2.530 178.672 176.094 0.079 0.000 1.051 193 V CA 2.335 64.663 62.300 0.048 0.000 1.036 193 V CB -0.721 31.064 31.823 -0.064 0.000 0.654 193 V HN 0.694 nan 8.190 nan 0.000 0.451 194 K N -0.105 120.317 120.400 0.037 0.000 2.103 194 K HA -0.247 4.073 4.320 0.000 0.000 0.207 194 K C 2.213 178.841 176.600 0.047 0.000 1.048 194 K CA 1.844 58.155 56.287 0.039 0.000 0.930 194 K CB -0.084 32.428 32.500 0.019 0.000 0.716 194 K HN 0.575 nan 8.250 nan 0.000 0.444 195 Q N 0.006 119.829 119.800 0.039 0.000 2.083 195 Q HA -0.084 4.256 4.340 0.000 0.000 0.198 195 Q C 2.121 178.144 176.000 0.038 0.000 0.969 195 Q CA 1.297 57.118 55.803 0.031 0.000 0.838 195 Q CB 0.064 28.814 28.738 0.020 0.000 0.900 195 Q HN 0.123 nan 8.270 nan 0.000 0.436 196 V N 1.296 121.246 119.914 0.060 0.000 2.568 196 V HA -0.267 3.853 4.120 0.000 0.000 0.253 196 V C 2.030 178.149 176.094 0.040 0.000 1.072 196 V CA 1.933 64.266 62.300 0.056 0.000 1.084 196 V CB -0.527 31.372 31.823 0.127 0.000 0.676 196 V HN 0.330 nan 8.190 nan 0.000 0.469 197 E N 0.413 120.669 120.200 0.093 0.000 2.058 197 E HA -0.218 4.132 4.350 0.000 0.000 0.194 197 E C 2.302 178.914 176.600 0.020 0.000 0.997 197 E CA 1.613 58.061 56.400 0.080 0.000 0.801 197 E CB -0.094 29.667 29.700 0.101 0.000 0.746 197 E HN 0.682 nan 8.360 nan 0.000 0.450 198 E N -0.055 120.158 120.200 0.021 0.000 2.072 198 E HA -0.209 4.141 4.350 0.000 0.000 0.191 198 E C 2.096 178.693 176.600 -0.005 0.000 0.985 198 E CA 0.910 57.315 56.400 0.008 0.000 0.801 198 E CB -0.462 29.245 29.700 0.013 0.000 0.750 198 E HN 0.285 nan 8.360 nan 0.000 0.452 199 M N 0.441 120.037 119.600 -0.007 0.000 2.252 199 M HA -0.122 4.358 4.480 0.000 0.000 0.257 199 M C 0.417 176.689 176.300 -0.047 0.000 1.077 199 M CA 1.163 56.452 55.300 -0.019 0.000 1.066 199 M CB 0.059 32.644 32.600 -0.024 0.000 1.380 199 M HN -0.079 nan 8.290 nan 0.000 0.412 200 L N -1.244 119.939 121.223 -0.067 0.000 2.304 200 L HA 0.749 5.089 4.340 0.000 0.000 0.268 200 L C 0.560 177.394 176.870 -0.059 0.000 1.010 200 L CA -0.031 54.755 54.840 -0.090 0.000 0.813 200 L CB 0.396 42.362 42.059 -0.154 0.000 1.315 200 L HN 0.329 nan 8.230 nan 0.000 0.445 201 A N 0.000 122.785 122.820 -0.058 0.000 2.254 201 A HA 0.000 4.320 4.320 0.000 0.000 0.244 201 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 201 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486