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 2rer_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAARTDNSIV VNAPFELVWD VTNDIEAWPE LFSEYAEAEI LRQDGDGFDF DATA SEQUENCE RLKTRPDANG RVWEWVSHRV PDKGSRTVRA HRVETGPFAY MNLHWTYRAV DATA SEQUENCE AGGTEMRWVQ EFDMKPGAPF DNAHMTAHLN TTTRANMERI KKIIEDRHRE DATA SEQUENCE GQRTP 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 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 A N 1.643 124.447 122.820 -0.026 0.000 2.292 2 A HA 0.859 5.179 4.320 0.000 0.000 0.319 2 A C 0.024 177.498 177.584 -0.183 0.000 1.206 2 A CA -0.216 51.783 52.037 -0.062 0.000 0.835 2 A CB 0.662 19.702 19.000 0.067 0.000 1.164 2 A HN 0.397 nan 8.150 nan 0.000 0.505 3 A N 2.170 124.725 122.820 -0.443 0.000 2.366 3 A HA 0.675 4.995 4.320 0.000 0.000 0.249 3 A C 0.584 177.872 177.584 -0.493 0.000 1.084 3 A CA -0.122 51.521 52.037 -0.656 0.000 0.794 3 A CB 0.312 18.450 19.000 -1.437 0.000 1.034 3 A HN 1.062 nan 8.150 nan 0.000 0.491 4 R N -0.043 120.353 120.500 -0.174 0.000 2.634 4 R HA 0.502 4.843 4.340 0.000 0.000 0.263 4 R C -1.529 174.882 176.300 0.184 0.000 1.060 4 R CA 0.176 56.326 56.100 0.083 0.000 0.898 4 R CB 1.669 32.006 30.300 0.060 0.000 1.253 4 R HN 0.986 nan 8.270 nan 0.000 0.461 5 T N -0.638 114.060 114.554 0.240 0.000 2.893 5 T HA 0.467 4.817 4.350 0.000 0.000 0.291 5 T C -1.095 173.696 174.700 0.151 0.000 1.028 5 T CA -0.741 61.471 62.100 0.188 0.000 0.995 5 T CB 1.958 70.948 68.868 0.203 0.000 1.051 5 T HN 0.426 nan 8.240 nan 0.000 0.470 6 D N 1.689 122.148 120.400 0.099 0.000 2.478 6 D HA 0.304 4.944 4.640 0.000 0.000 0.240 6 D C -1.214 175.098 176.300 0.019 0.000 1.364 6 D CA -0.376 53.667 54.000 0.073 0.000 0.987 6 D CB 1.111 41.947 40.800 0.060 0.000 1.328 6 D HN 0.559 nan 8.370 nan 0.000 0.584 7 N N 1.480 120.174 118.700 -0.010 0.000 2.258 7 N HA 0.449 5.189 4.740 0.000 0.000 0.299 7 N C -1.059 174.329 175.510 -0.202 0.000 1.047 7 N CA -0.502 52.484 53.050 -0.106 0.000 0.814 7 N CB 2.219 40.624 38.487 -0.138 0.000 1.413 7 N HN 0.160 nan 8.380 nan 0.000 0.478 8 S N 1.004 116.575 115.700 -0.216 0.000 2.599 8 S HA 0.715 5.185 4.470 0.000 0.000 0.294 8 S C -0.633 173.797 174.600 -0.284 0.000 1.094 8 S CA -0.600 57.448 58.200 -0.254 0.000 0.931 8 S CB 2.044 65.153 63.200 -0.151 0.000 1.093 8 S HN 0.540 nan 8.310 nan 0.000 0.488 9 I N 1.083 121.470 120.570 -0.305 0.000 2.828 9 I HA 0.426 4.596 4.170 0.000 0.000 0.295 9 I C -1.814 174.178 176.117 -0.208 0.000 1.459 9 I CA -0.663 60.477 61.300 -0.267 0.000 1.015 9 I CB 1.686 39.472 38.000 -0.356 0.000 1.345 9 I HN 0.412 nan 8.210 nan 0.000 0.449 10 V N 6.563 126.389 119.914 -0.146 0.000 2.398 10 V HA 0.416 4.536 4.120 0.000 0.000 0.286 10 V C -0.354 175.686 176.094 -0.089 0.000 1.026 10 V CA -0.579 61.664 62.300 -0.095 0.000 0.868 10 V CB 1.643 33.429 31.823 -0.062 0.000 0.982 10 V HN 0.387 nan 8.190 nan 0.000 0.443 11 V N 4.597 124.473 119.914 -0.064 0.000 2.370 11 V HA 0.254 4.374 4.120 0.000 0.000 0.279 11 V C 0.620 176.690 176.094 -0.039 0.000 1.029 11 V CA -0.620 61.647 62.300 -0.054 0.000 0.870 11 V CB 1.191 32.993 31.823 -0.034 0.000 0.984 11 V HN 0.931 nan 8.190 nan 0.000 0.451 12 N N 3.887 122.563 118.700 -0.039 0.000 3.193 12 N HA 0.455 5.195 4.740 0.000 0.000 0.312 12 N C -0.028 175.419 175.510 -0.105 0.000 1.261 12 N CA 0.025 53.053 53.050 -0.036 0.000 1.208 12 N CB 0.225 38.712 38.487 -0.000 0.000 1.471 12 N HN 0.851 nan 8.380 nan 0.000 0.548 13 A N 0.954 123.672 122.820 -0.171 0.000 2.599 13 A HA 0.633 4.953 4.320 0.000 0.000 0.290 13 A C -2.845 174.611 177.584 -0.213 0.000 1.101 13 A CA -1.359 50.430 52.037 -0.412 0.000 0.674 13 A CB 1.079 19.885 19.000 -0.324 0.000 1.277 13 A HN 0.025 nan 8.150 nan 0.000 0.419 14 P HA 0.285 nan 4.420 nan 0.000 0.274 14 P C 0.593 177.938 177.300 0.074 0.000 1.231 14 P CA -0.311 62.778 63.100 -0.018 0.000 0.790 14 P CB 0.288 31.989 31.700 0.001 0.000 0.951 15 F N 2.719 122.688 119.950 0.031 0.000 2.091 15 F HA -0.281 4.247 4.527 0.000 0.000 0.299 15 F C 2.146 178.000 175.800 0.091 0.000 1.103 15 F CA 2.096 60.140 58.000 0.074 0.000 1.228 15 F CB -0.470 38.549 39.000 0.032 0.000 0.984 15 F HN 0.315 nan 8.300 nan 0.000 0.477 16 E N 0.681 120.832 120.200 -0.081 0.000 2.049 16 E HA -0.275 4.075 4.350 0.000 0.000 0.198 16 E C 2.078 178.605 176.600 -0.123 0.000 1.007 16 E CA 2.018 58.325 56.400 -0.155 0.000 0.809 16 E CB -0.929 28.786 29.700 0.025 0.000 0.749 16 E HN 0.464 nan 8.360 nan 0.000 0.450 17 L N -0.382 120.815 121.223 -0.042 0.000 2.017 17 L HA -0.106 4.234 4.340 0.000 0.000 0.208 17 L C 2.352 179.219 176.870 -0.004 0.000 1.073 17 L CA 1.466 56.305 54.840 -0.002 0.000 0.745 17 L CB -0.590 41.484 42.059 0.026 0.000 0.894 17 L HN 0.135 nan 8.230 nan 0.000 0.432 18 V N -0.777 119.129 119.914 -0.014 0.000 2.332 18 V HA -0.320 3.801 4.120 0.000 0.000 0.248 18 V C 2.185 178.327 176.094 0.079 0.000 1.055 18 V CA 2.219 64.559 62.300 0.067 0.000 1.038 18 V CB -1.037 30.877 31.823 0.152 0.000 0.651 18 V HN 0.742 nan 8.190 nan 0.000 0.450 19 W N 1.401 122.469 121.300 -0.388 0.000 2.378 19 W HA -0.164 4.496 4.660 0.000 0.000 0.313 19 W C 2.147 178.558 176.519 -0.181 0.000 1.197 19 W CA 1.985 59.026 57.345 -0.506 0.000 1.304 19 W CB -0.399 28.402 29.460 -1.099 0.000 1.148 19 W HN 0.347 nan 8.180 nan 0.000 0.494 20 D N 0.574 120.983 120.400 0.015 0.000 2.149 20 D HA -0.172 4.469 4.640 0.000 0.000 0.198 20 D C 2.270 178.561 176.300 -0.015 0.000 0.990 20 D CA 1.700 55.706 54.000 0.010 0.000 0.839 20 D CB -0.635 40.201 40.800 0.060 0.000 0.948 20 D HN 0.072 nan 8.370 nan 0.000 0.460 21 V N 1.192 121.122 119.914 0.027 0.000 2.255 21 V HA -0.207 3.913 4.120 0.000 0.000 0.243 21 V C 2.755 178.943 176.094 0.156 0.000 1.038 21 V CA 2.214 64.562 62.300 0.080 0.000 1.008 21 V CB -1.082 30.789 31.823 0.079 0.000 0.645 21 V HN 0.352 nan 8.190 nan 0.000 0.449 22 T N -1.784 112.878 114.554 0.181 0.000 2.881 22 T HA -0.168 4.182 4.350 0.000 0.000 0.270 22 T C 1.388 176.361 174.700 0.455 0.000 1.068 22 T CA 1.554 63.874 62.100 0.367 0.000 1.131 22 T CB -0.421 68.714 68.868 0.444 0.000 0.871 22 T HN 0.423 nan 8.240 nan 0.000 0.479 23 N N 1.550 120.270 118.700 0.033 0.000 2.268 23 N HA 0.050 4.790 4.740 0.000 0.000 0.204 23 N C -0.272 175.137 175.510 -0.167 0.000 1.124 23 N CA 0.133 53.091 53.050 -0.154 0.000 0.838 23 N CB 0.158 38.258 38.487 -0.645 0.000 0.994 23 N HN 0.444 nan 8.380 nan 0.000 0.489 24 D N 1.810 122.199 120.400 -0.019 0.000 2.522 24 D HA 0.079 4.719 4.640 0.000 0.000 0.218 24 D C 1.487 177.647 176.300 -0.232 0.000 1.149 24 D CA -0.434 53.505 54.000 -0.102 0.000 0.981 24 D CB 0.106 40.914 40.800 0.013 0.000 1.041 24 D HN -0.074 nan 8.370 nan 0.000 0.518 25 I N 1.780 121.968 120.570 -0.636 0.000 2.248 25 I HA -0.227 3.943 4.170 0.000 0.000 0.248 25 I C 2.022 177.802 176.117 -0.561 0.000 1.107 25 I CA 1.024 61.653 61.300 -1.118 0.000 1.373 25 I CB -0.639 36.670 38.000 -1.153 0.000 1.055 25 I HN 0.509 nan 8.210 nan 0.000 0.418 26 E N 0.458 120.467 120.200 -0.319 0.000 2.265 26 E HA -0.128 4.222 4.350 0.000 0.000 0.196 26 E C 1.982 178.573 176.600 -0.016 0.000 0.996 26 E CA 1.009 57.315 56.400 -0.156 0.000 0.832 26 E CB 0.124 29.744 29.700 -0.134 0.000 0.756 26 E HN 0.486 nan 8.360 nan 0.000 0.491 27 A N -0.444 122.410 122.820 0.057 0.000 2.275 27 A HA -0.020 4.301 4.320 0.000 0.000 0.212 27 A C 1.036 178.852 177.584 0.387 0.000 1.201 27 A CA -0.354 51.793 52.037 0.184 0.000 0.843 27 A CB -0.398 18.699 19.000 0.162 0.000 0.873 27 A HN 0.301 nan 8.150 nan 0.000 0.492 28 W N 0.988 122.380 121.300 0.152 0.000 2.350 28 W HA -0.039 4.622 4.660 0.000 0.000 0.289 28 W C -1.116 175.631 176.519 0.380 0.000 1.215 28 W CA 1.495 59.045 57.345 0.343 0.000 1.236 28 W CB -1.712 27.840 29.460 0.153 0.000 1.130 28 W HN 0.324 nan 8.180 nan 0.000 0.541 29 P HA -0.148 nan 4.420 nan 0.000 0.220 29 P C 1.010 178.465 177.300 0.259 0.000 1.148 29 P CA 1.945 65.241 63.100 0.327 0.000 0.803 29 P CB 0.117 31.943 31.700 0.211 0.000 0.782 30 E N -1.706 118.632 120.200 0.231 0.000 2.400 30 E HA 0.085 4.435 4.350 0.000 0.000 0.195 30 E C 1.711 178.394 176.600 0.138 0.000 1.012 30 E CA 0.385 56.878 56.400 0.155 0.000 0.875 30 E CB -0.503 29.268 29.700 0.118 0.000 0.859 30 E HN 0.215 nan 8.360 nan 0.000 0.498 31 L N -0.842 120.503 121.223 0.205 0.000 2.200 31 L HA 0.181 4.521 4.340 0.000 0.000 0.200 31 L C 0.094 176.914 176.870 -0.084 0.000 1.072 31 L CA 0.223 55.096 54.840 0.054 0.000 0.787 31 L CB 0.140 42.247 42.059 0.080 0.000 0.957 31 L HN 0.029 nan 8.230 nan 0.000 0.459 32 F N -0.763 119.216 119.950 0.049 0.000 2.399 32 F HA 0.196 4.724 4.527 0.001 0.000 0.334 32 F C 1.456 177.250 175.800 -0.010 0.000 1.097 32 F CA -0.316 57.679 58.000 -0.008 0.000 1.076 32 F CB 1.348 40.348 39.000 0.000 0.000 1.162 32 F HN -0.244 nan 8.300 nan 0.000 0.495 33 S N 0.447 116.201 115.700 0.091 0.000 2.562 33 S HA -0.076 4.395 4.470 0.000 0.000 0.221 33 S C 1.501 176.119 174.600 0.028 0.000 0.975 33 S CA 0.561 58.790 58.200 0.049 0.000 0.918 33 S CB -0.342 62.864 63.200 0.010 0.000 0.772 33 S HN 0.769 nan 8.310 nan 0.000 0.531 34 E N -0.374 119.791 120.200 -0.057 0.000 2.364 34 E HA 0.037 4.387 4.350 0.000 0.000 0.196 34 E C -0.667 175.876 176.600 -0.095 0.000 0.990 34 E CA 0.128 56.444 56.400 -0.138 0.000 0.886 34 E CB -0.115 29.404 29.700 -0.300 0.000 0.866 34 E HN 0.427 nan 8.360 nan 0.000 0.493 35 Y N 0.872 121.270 120.300 0.163 0.000 2.350 35 Y HA 0.478 5.028 4.550 0.000 0.000 0.340 35 Y C 1.008 176.974 175.900 0.110 0.000 1.006 35 Y CA -0.641 57.527 58.100 0.113 0.000 1.166 35 Y CB 1.575 40.099 38.460 0.107 0.000 1.168 35 Y HN 0.027 nan 8.280 nan 0.000 0.502 36 A N 2.462 125.422 122.820 0.234 0.000 1.943 36 A HA 0.150 4.470 4.320 0.000 0.000 0.213 36 A C 0.384 178.040 177.584 0.119 0.000 1.181 36 A CA 0.593 52.719 52.037 0.148 0.000 0.653 36 A CB 0.099 19.162 19.000 0.105 0.000 0.833 36 A HN 0.749 nan 8.150 nan 0.000 0.451 37 E N -1.778 118.478 120.200 0.094 0.000 2.367 37 E HA 0.658 5.008 4.350 0.000 0.000 0.273 37 E C -1.348 175.242 176.600 -0.016 0.000 0.903 37 E CA -0.671 55.750 56.400 0.034 0.000 0.764 37 E CB 2.216 31.913 29.700 -0.005 0.000 1.252 37 E HN 0.315 nan 8.360 nan 0.000 0.446 38 A N 2.356 125.157 122.820 -0.032 0.000 2.509 38 A HA 0.442 4.762 4.320 0.000 0.000 0.282 38 A C -1.288 176.241 177.584 -0.091 0.000 1.054 38 A CA -0.762 51.227 52.037 -0.081 0.000 0.820 38 A CB 0.851 19.812 19.000 -0.066 0.000 1.333 38 A HN 0.677 nan 8.150 nan 0.000 0.409 39 E N 2.517 122.670 120.200 -0.077 0.000 2.314 39 E HA 0.699 5.049 4.350 0.000 0.000 0.272 39 E C -1.272 175.302 176.600 -0.044 0.000 0.884 39 E CA -0.856 55.493 56.400 -0.084 0.000 0.753 39 E CB 1.638 31.297 29.700 -0.068 0.000 1.213 39 E HN 0.471 nan 8.360 nan 0.000 0.432 40 I N 4.057 124.568 120.570 -0.099 0.000 2.396 40 I HA 0.035 4.206 4.170 0.000 0.000 0.289 40 I C 0.946 177.050 176.117 -0.023 0.000 1.056 40 I CA -0.311 60.952 61.300 -0.061 0.000 1.365 40 I CB 0.603 38.451 38.000 -0.254 0.000 1.407 40 I HN 0.647 nan 8.210 nan 0.000 0.509 41 L N 6.354 127.599 121.223 0.037 0.000 2.209 41 L HA 0.108 4.448 4.340 0.000 0.000 0.207 41 L C 0.849 177.733 176.870 0.023 0.000 1.094 41 L CA 0.708 55.559 54.840 0.017 0.000 0.790 41 L CB -0.270 41.802 42.059 0.021 0.000 0.932 41 L HN 0.688 nan 8.230 nan 0.000 0.447 42 R N -0.440 120.093 120.500 0.056 0.000 2.664 42 R HA 0.358 4.698 4.340 0.000 0.000 0.266 42 R C -1.258 175.101 176.300 0.097 0.000 1.046 42 R CA -0.733 55.400 56.100 0.055 0.000 0.885 42 R CB 1.231 31.567 30.300 0.060 0.000 1.254 42 R HN -0.136 nan 8.270 nan 0.000 0.465 43 Q N 2.260 122.097 119.800 0.063 0.000 2.771 43 Q HA 0.161 4.501 4.340 0.000 0.000 0.247 43 Q C -1.367 174.680 176.000 0.080 0.000 0.986 43 Q CA -0.591 55.265 55.803 0.089 0.000 0.713 43 Q CB 1.067 29.793 28.738 -0.019 0.000 1.241 43 Q HN 0.678 nan 8.270 nan 0.000 0.488 44 D N 2.519 122.985 120.400 0.111 0.000 2.317 44 D HA 0.431 5.071 4.640 0.000 0.000 0.234 44 D C 0.799 177.155 176.300 0.093 0.000 1.112 44 D CA 0.336 54.387 54.000 0.084 0.000 0.840 44 D CB 1.226 42.074 40.800 0.079 0.000 1.078 44 D HN 0.695 nan 8.370 nan 0.000 0.486 45 G N 4.580 113.421 108.800 0.068 0.000 2.566 45 G HA2 -0.369 3.591 3.960 0.000 0.000 0.280 45 G HA3 -0.369 3.591 3.960 0.000 0.000 0.280 45 G C 0.671 175.620 174.900 0.081 0.000 1.225 45 G CA 0.645 45.784 45.100 0.066 0.000 0.966 45 G HN 0.644 nan 8.290 nan 0.000 0.560 46 D N 1.412 121.861 120.400 0.082 0.000 2.088 46 D HA 0.098 4.738 4.640 0.000 0.000 0.196 46 D C 1.875 178.238 176.300 0.105 0.000 0.983 46 D CA 1.723 55.776 54.000 0.088 0.000 0.846 46 D CB -1.326 39.518 40.800 0.073 0.000 0.992 46 D HN 1.187 nan 8.370 nan 0.000 0.448 47 G N -0.237 108.594 108.800 0.051 0.000 2.647 47 G HA2 0.380 4.340 3.960 0.000 0.000 0.271 47 G HA3 0.380 4.340 3.960 0.000 0.000 0.271 47 G C -0.288 174.618 174.900 0.010 0.000 1.300 47 G CA 0.213 45.229 45.100 -0.140 0.000 0.997 47 G HN 0.513 nan 8.290 nan 0.000 0.533 48 F N -3.069 116.717 119.950 -0.273 0.000 2.770 48 F HA 0.513 5.041 4.527 0.000 0.000 0.313 48 F C -1.742 174.033 175.800 -0.041 0.000 1.154 48 F CA -1.669 56.273 58.000 -0.097 0.000 0.923 48 F CB 1.060 39.985 39.000 -0.125 0.000 1.301 48 F HN 0.311 nan 8.300 nan 0.000 0.449 49 D N 2.053 122.649 120.400 0.327 0.000 2.192 49 D HA 0.575 5.215 4.640 0.000 0.000 0.246 49 D C -1.054 175.467 176.300 0.368 0.000 1.042 49 D CA 0.141 54.294 54.000 0.254 0.000 0.847 49 D CB 2.198 43.090 40.800 0.153 0.000 1.186 49 D HN 0.548 nan 8.370 nan 0.000 0.461 50 F N -0.843 119.104 119.950 -0.005 0.000 2.599 50 F HA 0.569 5.096 4.527 0.000 0.000 0.311 50 F C -0.588 175.115 175.800 -0.162 0.000 1.076 50 F CA -1.423 56.532 58.000 -0.076 0.000 0.937 50 F CB 1.412 40.352 39.000 -0.101 0.000 1.282 50 F HN 0.078 nan 8.300 nan 0.000 0.460 51 R N 2.910 123.287 120.500 -0.205 0.000 2.474 51 R HA 0.785 5.125 4.340 0.000 0.000 0.295 51 R C -1.935 174.111 176.300 -0.424 0.000 0.980 51 R CA -0.649 55.242 56.100 -0.347 0.000 0.934 51 R CB 1.280 31.467 30.300 -0.187 0.000 1.101 51 R HN 0.978 nan 8.270 nan 0.000 0.469 52 L N 3.778 124.581 121.223 -0.699 0.000 2.362 52 L HA 0.472 4.812 4.340 0.000 0.000 0.275 52 L C -0.679 175.820 176.870 -0.620 0.000 0.998 52 L CA -0.673 53.699 54.840 -0.780 0.000 0.820 52 L CB 2.060 43.316 42.059 -1.337 0.000 1.270 52 L HN 0.597 nan 8.230 nan 0.000 0.415 53 K N 2.439 122.665 120.400 -0.289 0.000 2.535 53 K HA 0.397 4.717 4.320 0.000 0.000 0.253 53 K C -0.193 176.441 176.600 0.057 0.000 0.953 53 K CA -0.465 55.761 56.287 -0.101 0.000 0.863 53 K CB 1.417 33.889 32.500 -0.048 0.000 1.111 53 K HN 0.676 nan 8.250 nan 0.000 0.431 54 T N 0.869 115.517 114.554 0.158 0.000 2.754 54 T HA 0.324 4.674 4.350 0.000 0.000 0.286 54 T C 0.449 175.264 174.700 0.192 0.000 0.997 54 T CA -0.551 61.709 62.100 0.266 0.000 0.982 54 T CB 0.780 69.882 68.868 0.391 0.000 1.027 54 T HN 0.548 nan 8.240 nan 0.000 0.529 55 R N 0.820 121.424 120.500 0.173 0.000 2.546 55 R HA 0.388 4.729 4.340 0.000 0.000 0.266 55 R C -2.505 173.877 176.300 0.138 0.000 1.086 55 R CA -2.023 54.153 56.100 0.127 0.000 1.160 55 R CB -0.094 30.270 30.300 0.106 0.000 1.138 55 R HN 0.468 nan 8.270 nan 0.000 0.567 56 P HA -0.075 nan 4.420 nan 0.000 0.263 56 P C -0.927 176.452 177.300 0.132 0.000 1.195 56 P CA 0.286 63.441 63.100 0.091 0.000 0.762 56 P CB 0.345 32.078 31.700 0.055 0.000 0.799 57 D N 2.653 123.164 120.400 0.185 0.000 2.376 57 D HA 0.140 4.780 4.640 0.000 0.000 0.268 57 D C 1.185 177.578 176.300 0.155 0.000 1.252 57 D CA -0.446 53.681 54.000 0.212 0.000 1.041 57 D CB -0.325 40.670 40.800 0.325 0.000 1.109 57 D HN 0.207 nan 8.370 nan 0.000 0.552 58 A N -0.836 122.078 122.820 0.156 0.000 2.225 58 A HA -0.132 4.188 4.320 0.000 0.000 0.215 58 A C 1.152 178.801 177.584 0.107 0.000 1.164 58 A CA 0.855 52.965 52.037 0.122 0.000 0.710 58 A CB -0.689 18.386 19.000 0.124 0.000 0.780 58 A HN 0.497 nan 8.150 nan 0.000 0.473 59 N N -1.475 117.301 118.700 0.126 0.000 2.177 59 N HA 0.202 4.942 4.740 0.000 0.000 0.218 59 N C 0.987 176.538 175.510 0.068 0.000 1.182 59 N CA 0.816 53.926 53.050 0.099 0.000 0.882 59 N CB 0.842 39.406 38.487 0.128 0.000 1.052 59 N HN 0.535 nan 8.380 nan 0.000 0.519 60 G N 1.557 110.397 108.800 0.068 0.000 2.143 60 G HA2 -0.304 3.657 3.960 0.000 0.000 0.249 60 G HA3 -0.304 3.657 3.960 0.000 0.000 0.249 60 G C 0.206 175.100 174.900 -0.010 0.000 0.981 60 G CA 0.171 45.290 45.100 0.032 0.000 0.665 60 G HN 0.375 nan 8.290 nan 0.000 0.528 61 R N 0.075 120.565 120.500 -0.017 0.000 2.368 61 R HA 0.645 4.985 4.340 0.000 0.000 0.302 61 R C -0.174 175.980 176.300 -0.243 0.000 1.002 61 R CA -0.513 55.465 56.100 -0.204 0.000 0.929 61 R CB 1.338 31.435 30.300 -0.339 0.000 1.073 61 R HN 0.213 nan 8.270 nan 0.000 0.464 62 V N 5.542 125.260 119.914 -0.326 0.000 2.370 62 V HA 0.437 4.558 4.120 0.000 0.000 0.283 62 V C -0.809 175.129 176.094 -0.260 0.000 1.023 62 V CA -0.549 61.655 62.300 -0.159 0.000 0.857 62 V CB 0.922 32.708 31.823 -0.060 0.000 0.985 62 V HN 0.706 nan 8.190 nan 0.000 0.443 63 W N 2.685 124.080 121.300 0.158 0.000 2.578 63 W HA 0.747 5.407 4.660 0.000 0.000 0.346 63 W C 0.146 176.780 176.519 0.192 0.000 1.075 63 W CA -0.542 56.943 57.345 0.234 0.000 1.233 63 W CB 1.150 30.839 29.460 0.383 0.000 1.358 63 W HN 0.485 nan 8.180 nan 0.000 0.574 64 E N 1.876 122.344 120.200 0.446 0.000 2.304 64 E HA 0.473 4.823 4.350 0.000 0.000 0.277 64 E C -1.634 175.145 176.600 0.298 0.000 0.898 64 E CA -0.709 55.787 56.400 0.160 0.000 0.764 64 E CB 1.636 31.369 29.700 0.056 0.000 1.216 64 E HN 0.482 nan 8.360 nan 0.000 0.419 65 W N 2.089 123.404 121.300 0.025 0.000 3.005 65 W HA 0.656 5.316 4.660 -0.000 0.000 0.343 65 W C -2.175 174.255 176.519 -0.149 0.000 1.243 65 W CA -0.842 56.486 57.345 -0.029 0.000 1.186 65 W CB 0.325 29.784 29.460 -0.003 0.000 1.453 65 W HN 0.187 nan 8.180 nan 0.000 0.575 66 V N 2.503 122.479 119.914 0.102 0.000 2.581 66 V HA 0.752 4.873 4.120 0.000 0.000 0.303 66 V C -0.337 175.718 176.094 -0.065 0.000 1.041 66 V CA -0.572 61.661 62.300 -0.113 0.000 0.907 66 V CB 1.340 33.128 31.823 -0.058 0.000 0.994 66 V HN 0.654 nan 8.190 nan 0.000 0.442 67 S N 1.272 116.743 115.700 -0.382 0.000 2.632 67 S HA 0.621 5.092 4.470 0.000 0.000 0.289 67 S C -1.385 173.032 174.600 -0.304 0.000 1.115 67 S CA -0.620 57.372 58.200 -0.346 0.000 0.889 67 S CB 1.813 64.747 63.200 -0.445 0.000 1.116 67 S HN 0.882 nan 8.310 nan 0.000 0.486 68 H N 1.132 119.925 119.070 -0.461 0.000 2.466 68 H HA 0.691 5.247 4.556 0.001 0.000 0.338 68 H C -0.475 174.565 175.328 -0.480 0.000 1.091 68 H CA -0.450 55.324 56.048 -0.456 0.000 1.207 68 H CB 0.837 30.270 29.762 -0.548 0.000 1.466 68 H HN 0.488 nan 8.280 nan 0.000 0.493 69 R N 4.023 123.887 120.500 -1.059 0.000 2.628 69 R HA 0.553 4.893 4.340 0.000 0.000 0.288 69 R C -1.915 173.723 176.300 -1.104 0.000 0.980 69 R CA -0.848 54.649 56.100 -1.005 0.000 0.891 69 R CB 1.387 31.028 30.300 -1.099 0.000 1.188 69 R HN 0.461 nan 8.270 nan 0.000 0.450 70 V N 6.369 125.940 119.914 -0.570 0.000 2.327 70 V HA 0.358 4.478 4.120 0.000 0.000 0.272 70 V C -2.161 173.884 176.094 -0.083 0.000 1.019 70 V CA -1.479 60.644 62.300 -0.295 0.000 0.814 70 V CB 1.189 32.929 31.823 -0.139 0.000 1.040 70 V HN 0.754 nan 8.190 nan 0.000 0.440 71 P HA 0.289 nan 4.420 nan 0.000 0.279 71 P C -0.852 176.643 177.300 0.325 0.000 1.239 71 P CA -0.048 63.189 63.100 0.228 0.000 0.789 71 P CB 1.681 33.530 31.700 0.249 0.000 0.933 72 D N 2.552 123.219 120.400 0.445 0.000 2.443 72 D HA 0.069 4.709 4.640 0.000 0.000 0.281 72 D C 0.992 177.343 176.300 0.086 0.000 1.210 72 D CA -0.413 53.731 54.000 0.239 0.000 0.875 72 D CB 0.583 41.487 40.800 0.173 0.000 1.125 72 D HN 0.277 nan 8.370 nan 0.000 0.503 73 K N 1.201 121.515 120.400 -0.143 0.000 2.113 73 K HA -0.145 4.176 4.320 0.000 0.000 0.208 73 K C 1.760 178.093 176.600 -0.446 0.000 1.047 73 K CA 1.809 57.585 56.287 -0.852 0.000 0.928 73 K CB -0.052 32.006 32.500 -0.736 0.000 0.716 73 K HN 0.375 nan 8.250 nan 0.000 0.446 74 G N -0.231 108.442 108.800 -0.212 0.000 2.446 74 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 74 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 74 G C 1.299 176.113 174.900 -0.143 0.000 1.168 74 G CA 1.146 46.153 45.100 -0.155 0.000 0.771 74 G HN 0.354 nan 8.290 nan 0.000 0.551 75 S N -0.096 115.561 115.700 -0.071 0.000 2.575 75 S HA 0.194 4.665 4.470 0.000 0.000 0.215 75 S C 0.837 175.451 174.600 0.022 0.000 0.966 75 S CA -0.309 57.884 58.200 -0.012 0.000 0.911 75 S CB 0.109 63.344 63.200 0.058 0.000 0.780 75 S HN 0.484 nan 8.310 nan 0.000 0.514 76 R N 1.118 121.588 120.500 -0.049 0.000 3.336 76 R HA -0.138 4.203 4.340 0.000 0.000 0.260 76 R C -0.232 176.374 176.300 0.510 0.000 1.032 76 R CA 0.807 56.967 56.100 0.099 0.000 0.693 76 R CB -2.440 27.827 30.300 -0.054 0.000 1.134 76 R HN 0.385 nan 8.270 nan 0.000 0.433 77 T N -1.533 113.354 114.554 0.555 0.000 2.821 77 T HA 0.658 5.008 4.350 0.000 0.000 0.306 77 T C -1.626 173.443 174.700 0.614 0.000 1.313 77 T CA -0.155 62.324 62.100 0.631 0.000 1.012 77 T CB 2.273 71.420 68.868 0.465 0.000 1.298 77 T HN 0.193 nan 8.240 nan 0.000 0.502 78 V N 3.149 123.372 119.914 0.514 0.000 2.932 78 V HA 0.833 4.953 4.120 0.000 0.000 0.307 78 V C -1.733 174.446 176.094 0.142 0.000 1.147 78 V CA -0.737 61.721 62.300 0.263 0.000 0.951 78 V CB 2.119 34.005 31.823 0.105 0.000 1.031 78 V HN 0.917 nan 8.190 nan 0.000 0.426 79 R N 3.456 123.963 120.500 0.013 0.000 2.637 79 R HA 0.951 5.291 4.340 0.000 0.000 0.291 79 R C -0.566 175.657 176.300 -0.128 0.000 0.963 79 R CA -0.083 56.002 56.100 -0.024 0.000 0.901 79 R CB 1.823 32.121 30.300 -0.004 0.000 1.160 79 R HN 1.163 nan 8.270 nan 0.000 0.457 80 A N 1.386 124.148 122.820 -0.095 0.000 2.610 80 A HA 0.715 5.035 4.320 0.000 0.000 0.291 80 A C -1.773 175.816 177.584 0.008 0.000 1.086 80 A CA -0.780 51.167 52.037 -0.150 0.000 0.677 80 A CB 1.640 20.496 19.000 -0.240 0.000 1.278 80 A HN 0.989 nan 8.150 nan 0.000 0.414 81 H N -1.109 117.948 119.070 -0.021 0.000 3.094 81 H HA 0.650 5.206 4.556 0.000 0.000 0.346 81 H C -0.930 174.392 175.328 -0.011 0.000 1.238 81 H CA -0.864 55.180 56.048 -0.007 0.000 1.209 81 H CB 0.646 30.420 29.762 0.021 0.000 1.911 81 H HN 0.651 nan 8.280 nan 0.000 0.540 82 R N 1.531 122.066 120.500 0.057 0.000 2.537 82 R HA 0.201 4.542 4.340 0.000 0.000 0.280 82 R C 0.140 176.521 176.300 0.135 0.000 1.058 82 R CA -0.040 56.063 56.100 0.006 0.000 1.057 82 R CB 1.252 31.459 30.300 -0.155 0.000 0.973 82 R HN 0.547 nan 8.270 nan 0.000 0.438 83 V N 2.153 122.118 119.914 0.086 0.000 2.575 83 V HA -0.072 4.048 4.120 0.000 0.000 0.242 83 V C 0.482 176.633 176.094 0.094 0.000 1.045 83 V CA 1.364 63.730 62.300 0.109 0.000 1.065 83 V CB -0.084 31.771 31.823 0.053 0.000 0.717 83 V HN 0.716 nan 8.190 nan 0.000 0.467 84 E N 0.932 121.192 120.200 0.100 0.000 2.079 84 E HA 0.163 4.513 4.350 0.000 0.000 0.252 84 E C 1.202 177.844 176.600 0.071 0.000 0.992 84 E CA 0.345 56.809 56.400 0.107 0.000 0.829 84 E CB 0.902 30.695 29.700 0.155 0.000 1.158 84 E HN 0.552 nan 8.360 nan 0.000 0.435 85 T N -0.012 114.577 114.554 0.059 0.000 2.803 85 T HA -0.148 4.202 4.350 0.000 0.000 0.269 85 T C 1.420 176.154 174.700 0.058 0.000 1.052 85 T CA 0.816 62.945 62.100 0.049 0.000 1.136 85 T CB -0.339 68.593 68.868 0.107 0.000 0.864 85 T HN 0.611 nan 8.240 nan 0.000 0.467 86 G N 2.729 111.563 108.800 0.058 0.000 2.596 86 G HA2 -0.299 3.661 3.960 0.000 0.000 0.304 86 G HA3 -0.299 3.661 3.960 0.000 0.000 0.304 86 G C -1.092 173.796 174.900 -0.019 0.000 1.189 86 G CA 0.420 45.545 45.100 0.042 0.000 0.986 86 G HN 0.527 nan 8.290 nan 0.000 0.548 87 P HA 0.166 nan 4.420 nan 0.000 0.233 87 P C 0.358 177.443 177.300 -0.357 0.000 1.167 87 P CA 0.710 63.635 63.100 -0.291 0.000 0.770 87 P CB -0.021 31.383 31.700 -0.493 0.000 0.837 88 F N 0.173 120.037 119.950 -0.144 0.000 2.385 88 F HA 0.445 4.972 4.527 0.000 0.000 0.336 88 F C 1.921 177.683 175.800 -0.062 0.000 1.100 88 F CA -0.652 57.276 58.000 -0.121 0.000 1.116 88 F CB 0.695 39.586 39.000 -0.181 0.000 1.166 88 F HN -0.164 nan 8.300 nan 0.000 0.511 89 A N 3.126 126.024 122.820 0.130 0.000 1.968 89 A HA 0.077 4.397 4.320 0.000 0.000 0.217 89 A C -0.348 177.394 177.584 0.264 0.000 1.169 89 A CA 1.270 53.397 52.037 0.149 0.000 0.638 89 A CB -0.599 18.490 19.000 0.148 0.000 0.812 89 A HN 0.793 nan 8.150 nan 0.000 0.446 90 Y N -5.111 115.286 120.300 0.163 0.000 2.638 90 Y HA 0.625 5.175 4.550 0.000 0.000 0.334 90 Y C -1.287 174.657 175.900 0.074 0.000 1.182 90 Y CA -2.091 56.063 58.100 0.090 0.000 1.102 90 Y CB 0.665 39.153 38.460 0.047 0.000 1.343 90 Y HN 0.051 nan 8.280 nan 0.000 0.463 91 M N 3.523 123.182 119.600 0.099 0.000 2.149 91 M HA 0.511 4.992 4.480 0.000 0.000 0.273 91 M C -2.627 173.712 176.300 0.064 0.000 0.972 91 M CA -0.595 54.639 55.300 -0.111 0.000 0.984 91 M CB 1.407 33.622 32.600 -0.642 0.000 1.699 91 M HN 0.737 nan 8.290 nan 0.000 0.462 92 N N 4.012 122.816 118.700 0.172 0.000 2.361 92 N HA 0.776 5.516 4.740 0.000 0.000 0.302 92 N C -1.649 173.946 175.510 0.142 0.000 1.074 92 N CA -0.945 52.209 53.050 0.175 0.000 0.850 92 N CB 2.424 41.027 38.487 0.194 0.000 1.228 92 N HN 0.714 nan 8.380 nan 0.000 0.491 93 L N 1.381 122.670 121.223 0.110 0.000 2.354 93 L HA 0.516 4.856 4.340 0.000 0.000 0.269 93 L C -1.307 175.667 176.870 0.173 0.000 1.005 93 L CA -0.647 54.263 54.840 0.116 0.000 0.819 93 L CB 1.867 43.909 42.059 -0.028 0.000 1.311 93 L HN 0.689 nan 8.230 nan 0.000 0.423 94 H N 4.098 123.271 119.070 0.170 0.000 3.181 94 H HA 0.301 4.857 4.556 0.000 0.000 0.331 94 H C -2.087 173.512 175.328 0.451 0.000 0.988 94 H CA -0.723 55.450 56.048 0.209 0.000 1.449 94 H CB 0.984 30.862 29.762 0.193 0.000 1.749 94 H HN 0.573 nan 8.280 nan 0.000 0.501 95 W N 3.725 125.097 121.300 0.121 0.000 2.606 95 W HA 0.388 5.048 4.660 0.001 0.000 0.332 95 W C -0.173 176.385 176.519 0.066 0.000 1.052 95 W CA -0.702 56.648 57.345 0.010 0.000 1.223 95 W CB 1.699 31.105 29.460 -0.090 0.000 1.383 95 W HN 0.552 nan 8.180 nan 0.000 0.524 96 T N -0.282 114.386 114.554 0.191 0.000 2.906 96 T HA 0.767 5.117 4.350 0.000 0.000 0.295 96 T C -1.549 173.252 174.700 0.167 0.000 1.061 96 T CA -0.687 61.565 62.100 0.252 0.000 1.000 96 T CB 1.935 70.860 68.868 0.094 0.000 1.103 96 T HN 0.147 nan 8.240 nan 0.000 0.486 97 Y N -0.019 120.479 120.300 0.330 0.000 2.425 97 Y HA 0.791 5.341 4.550 0.000 0.000 0.344 97 Y C 0.267 176.286 175.900 0.200 0.000 0.969 97 Y CA -1.142 57.162 58.100 0.339 0.000 1.052 97 Y CB 2.341 41.168 38.460 0.611 0.000 1.215 97 Y HN 0.829 nan 8.280 nan 0.000 0.451 98 R N 1.483 122.149 120.500 0.276 0.000 2.564 98 R HA 0.839 5.180 4.340 0.000 0.000 0.284 98 R C -1.340 175.031 176.300 0.119 0.000 1.031 98 R CA -0.680 55.506 56.100 0.143 0.000 0.904 98 R CB 1.378 31.730 30.300 0.087 0.000 1.199 98 R HN 0.842 nan 8.270 nan 0.000 0.443 99 A N 3.606 126.468 122.820 0.071 0.000 2.454 99 A HA 0.492 4.813 4.320 0.000 0.000 0.260 99 A C -0.109 177.498 177.584 0.039 0.000 1.106 99 A CA -0.085 51.989 52.037 0.061 0.000 0.780 99 A CB 0.114 19.130 19.000 0.026 0.000 1.044 99 A HN 0.658 nan 8.150 nan 0.000 0.498 100 V N -1.020 118.916 119.914 0.036 0.000 3.167 100 V HA 0.890 5.010 4.120 0.000 0.000 0.310 100 V C 0.303 176.406 176.094 0.014 0.000 1.207 100 V CA -0.718 61.593 62.300 0.019 0.000 1.059 100 V CB 1.207 33.037 31.823 0.012 0.000 1.079 100 V HN 1.651 nan 8.190 nan 0.000 0.446 101 A N 0.535 123.360 122.820 0.008 0.000 2.489 101 A HA 0.622 4.942 4.320 0.000 0.000 0.289 101 A C 1.309 178.895 177.584 0.004 0.000 1.216 101 A CA 0.725 52.766 52.037 0.006 0.000 0.883 101 A CB -1.116 17.886 19.000 0.003 0.000 1.110 101 A HN 2.763 nan 8.150 nan 0.000 0.523 102 G N 0.824 109.628 108.800 0.007 0.000 2.296 102 G HA2 0.359 4.319 3.960 0.000 0.000 0.188 102 G HA3 0.359 4.319 3.960 0.000 0.000 0.188 102 G C 0.970 175.870 174.900 -0.001 0.000 1.000 102 G CA 0.556 45.658 45.100 0.003 0.000 0.672 102 G HN 2.549 nan 8.290 nan 0.000 0.483 103 G N -1.557 107.246 108.800 0.005 0.000 2.480 103 G HA2 0.502 4.462 3.960 0.000 0.000 0.109 103 G HA3 0.502 4.462 3.960 0.000 0.000 0.109 103 G C -0.890 174.034 174.900 0.040 0.000 1.172 103 G CA 0.693 45.795 45.100 0.003 0.000 1.091 103 G HN 1.103 nan 8.290 nan 0.000 0.464 104 T N 1.171 115.759 114.554 0.057 0.000 2.809 104 T HA 0.575 4.925 4.350 0.000 0.000 0.284 104 T C -0.577 174.177 174.700 0.091 0.000 0.992 104 T CA -0.296 61.884 62.100 0.133 0.000 0.957 104 T CB 1.884 70.895 68.868 0.237 0.000 0.942 104 T HN 0.624 nan 8.240 nan 0.000 0.439 105 E N 3.942 124.190 120.200 0.079 0.000 2.229 105 E HA 0.398 4.748 4.350 0.000 0.000 0.283 105 E C -0.650 175.941 176.600 -0.014 0.000 1.030 105 E CA -0.439 55.964 56.400 0.004 0.000 0.836 105 E CB 0.635 30.332 29.700 -0.006 0.000 1.068 105 E HN 0.513 nan 8.360 nan 0.000 0.401 106 M N 4.362 123.873 119.600 -0.149 0.000 2.268 106 M HA 0.359 4.840 4.480 0.000 0.000 0.344 106 M C -0.287 175.820 176.300 -0.321 0.000 1.106 106 M CA -0.525 54.603 55.300 -0.287 0.000 1.010 106 M CB 1.803 34.150 32.600 -0.422 0.000 1.649 106 M HN 0.362 nan 8.290 nan 0.000 0.443 107 R N 2.914 123.305 120.500 -0.181 0.000 2.451 107 R HA 0.413 4.753 4.340 0.000 0.000 0.307 107 R C -2.089 174.272 176.300 0.102 0.000 0.965 107 R CA -0.461 55.572 56.100 -0.111 0.000 0.865 107 R CB 1.288 31.555 30.300 -0.056 0.000 1.174 107 R HN 0.586 nan 8.270 nan 0.000 0.455 108 W N 4.337 125.478 121.300 -0.266 0.000 2.376 108 W HA 0.441 5.101 4.660 0.001 0.000 0.312 108 W C -0.674 175.855 176.519 0.017 0.000 1.060 108 W CA -0.872 56.360 57.345 -0.188 0.000 1.221 108 W CB 1.572 30.780 29.460 -0.419 0.000 1.281 108 W HN 0.122 nan 8.180 nan 0.000 0.456 109 V N 3.874 124.006 119.914 0.364 0.000 2.604 109 V HA 0.442 4.562 4.120 0.000 0.000 0.305 109 V C -0.276 176.009 176.094 0.318 0.000 1.043 109 V CA -0.996 61.474 62.300 0.284 0.000 0.888 109 V CB 1.828 33.791 31.823 0.233 0.000 0.995 109 V HN 0.410 nan 8.190 nan 0.000 0.429 110 Q N 2.876 122.844 119.800 0.280 0.000 2.365 110 Q HA 0.593 4.933 4.340 0.000 0.000 0.269 110 Q C -1.298 174.899 176.000 0.329 0.000 1.061 110 Q CA -0.776 55.192 55.803 0.275 0.000 0.816 110 Q CB 2.843 31.710 28.738 0.216 0.000 1.325 110 Q HN 0.599 nan 8.270 nan 0.000 0.446 111 E N 2.834 123.230 120.200 0.327 0.000 2.218 111 E HA 0.484 4.834 4.350 0.000 0.000 0.263 111 E C -1.094 175.729 176.600 0.372 0.000 0.879 111 E CA -0.305 56.284 56.400 0.316 0.000 0.762 111 E CB 1.563 31.434 29.700 0.286 0.000 1.166 111 E HN 0.499 nan 8.360 nan 0.000 0.415 112 F N -0.589 119.329 119.950 -0.053 0.000 2.831 112 F HA 0.736 5.263 4.527 0.000 0.000 0.318 112 F C -1.637 173.866 175.800 -0.495 0.000 1.174 112 F CA -1.325 56.426 58.000 -0.415 0.000 0.918 112 F CB 1.566 40.425 39.000 -0.235 0.000 1.364 112 F HN 0.180 nan 8.300 nan 0.000 0.475 113 D N 0.948 121.070 120.400 -0.464 0.000 2.871 113 D HA 0.433 5.073 4.640 0.000 0.000 0.209 113 D C -1.278 175.012 176.300 -0.016 0.000 1.292 113 D CA -0.379 53.438 54.000 -0.304 0.000 0.869 113 D CB 1.556 42.153 40.800 -0.339 0.000 1.663 113 D HN 0.611 nan 8.370 nan 0.000 0.557 114 M N 1.889 121.513 119.600 0.040 0.000 2.241 114 M HA 0.292 4.772 4.480 0.000 0.000 0.335 114 M C 0.449 176.731 176.300 -0.029 0.000 1.122 114 M CA -0.017 55.269 55.300 -0.023 0.000 1.164 114 M CB 0.384 32.962 32.600 -0.036 0.000 1.459 114 M HN 0.270 nan 8.290 nan 0.000 0.461 115 K N 2.974 123.342 120.400 -0.053 0.000 2.270 115 K HA 0.268 4.588 4.320 0.000 0.000 0.276 115 K C -2.084 174.505 176.600 -0.018 0.000 1.023 115 K CA -1.361 54.916 56.287 -0.017 0.000 0.955 115 K CB 0.168 32.658 32.500 -0.016 0.000 0.975 115 K HN 0.397 nan 8.250 nan 0.000 0.471 116 P HA -0.014 nan 4.420 nan 0.000 0.264 116 P C 0.300 177.596 177.300 -0.007 0.000 1.229 116 P CA 0.449 63.547 63.100 -0.003 0.000 0.780 116 P CB 0.514 32.217 31.700 0.005 0.000 0.808 117 G N 2.208 111.000 108.800 -0.013 0.000 2.205 117 G HA2 -0.036 3.924 3.960 0.000 0.000 0.180 117 G HA3 -0.036 3.924 3.960 0.000 0.000 0.180 117 G C 0.279 175.171 174.900 -0.015 0.000 1.004 117 G CA -0.076 45.017 45.100 -0.012 0.000 0.670 117 G HN 0.827 nan 8.290 nan 0.000 0.496 118 A N 0.626 123.429 122.820 -0.028 0.000 2.386 118 A HA 0.699 5.019 4.320 0.000 0.000 0.248 118 A C -0.123 177.456 177.584 -0.007 0.000 1.082 118 A CA -0.117 51.897 52.037 -0.039 0.000 0.789 118 A CB 0.374 19.310 19.000 -0.107 0.000 1.025 118 A HN 0.066 nan 8.150 nan 0.000 0.490 119 P HA -0.041 nan 4.420 nan 0.000 0.221 119 P C -0.422 176.863 177.300 -0.024 0.000 1.145 119 P CA 1.214 64.352 63.100 0.063 0.000 0.795 119 P CB 0.027 31.858 31.700 0.219 0.000 0.775 120 F N -0.139 119.709 119.950 -0.169 0.000 2.561 120 F HA 0.298 4.825 4.527 0.000 0.000 0.321 120 F C 0.657 176.399 175.800 -0.096 0.000 1.065 120 F CA -1.646 56.270 58.000 -0.140 0.000 0.934 120 F CB 0.954 39.865 39.000 -0.148 0.000 1.215 120 F HN -0.223 nan 8.300 nan 0.000 0.471 121 D N 0.068 120.544 120.400 0.126 0.000 2.385 121 D HA 0.199 4.840 4.640 0.000 0.000 0.254 121 D C 0.192 176.611 176.300 0.198 0.000 1.053 121 D CA -0.495 53.571 54.000 0.110 0.000 0.992 121 D CB 0.706 41.553 40.800 0.077 0.000 1.145 121 D HN 0.608 nan 8.370 nan 0.000 0.523 122 N N -0.343 118.438 118.700 0.135 0.000 2.094 122 N HA -0.219 4.521 4.740 0.000 0.000 0.191 122 N C 1.746 177.359 175.510 0.172 0.000 1.023 122 N CA 1.567 54.692 53.050 0.126 0.000 0.857 122 N CB -0.090 38.378 38.487 -0.032 0.000 1.013 122 N HN 0.581 nan 8.380 nan 0.000 0.426 123 A N 1.110 124.020 122.820 0.150 0.000 1.858 123 A HA -0.185 4.136 4.320 0.000 0.000 0.216 123 A C 1.715 179.373 177.584 0.123 0.000 1.190 123 A CA 1.542 53.644 52.037 0.108 0.000 0.617 123 A CB -0.901 18.140 19.000 0.068 0.000 0.827 123 A HN 0.325 nan 8.150 nan 0.000 0.443 124 H N -2.032 117.126 119.070 0.147 0.000 2.423 124 H HA -0.039 4.517 4.556 0.000 0.000 0.297 124 H C 1.895 177.424 175.328 0.334 0.000 1.075 124 H CA 1.820 57.987 56.048 0.198 0.000 1.342 124 H CB -0.197 29.636 29.762 0.118 0.000 1.395 124 H HN 0.494 nan 8.280 nan 0.000 0.530 125 M N -0.077 119.808 119.600 0.475 0.000 2.200 125 M HA -0.105 4.375 4.480 0.000 0.000 0.265 125 M C 1.861 178.368 176.300 0.345 0.000 1.066 125 M CA 1.477 56.997 55.300 0.367 0.000 1.127 125 M CB -0.320 32.463 32.600 0.304 0.000 1.379 125 M HN 0.095 nan 8.290 nan 0.000 0.420 126 T N 0.635 115.443 114.554 0.423 0.000 2.720 126 T HA -0.105 4.245 4.350 0.000 0.000 0.268 126 T C 1.806 176.631 174.700 0.208 0.000 1.037 126 T CA 1.683 64.008 62.100 0.374 0.000 1.144 126 T CB -0.669 68.359 68.868 0.266 0.000 0.864 126 T HN 0.556 nan 8.240 nan 0.000 0.444 127 A N 0.946 123.869 122.820 0.172 0.000 1.873 127 A HA -0.144 4.176 4.320 0.000 0.000 0.215 127 A C 2.038 179.709 177.584 0.144 0.000 1.186 127 A CA 2.163 54.270 52.037 0.117 0.000 0.616 127 A CB -0.946 18.096 19.000 0.070 0.000 0.823 127 A HN 0.645 nan 8.150 nan 0.000 0.442 128 H N -0.013 119.121 119.070 0.107 0.000 2.353 128 H HA -0.006 4.550 4.556 0.000 0.000 0.300 128 H C 1.710 177.053 175.328 0.025 0.000 1.090 128 H CA 1.986 58.080 56.048 0.077 0.000 1.327 128 H CB -0.287 29.523 29.762 0.079 0.000 1.383 128 H HN 0.354 nan 8.280 nan 0.000 0.508 129 L N -0.294 120.895 121.223 -0.056 0.000 2.093 129 L HA -0.143 4.198 4.340 0.000 0.000 0.208 129 L C 2.212 179.039 176.870 -0.072 0.000 1.085 129 L CA 1.515 56.277 54.840 -0.130 0.000 0.755 129 L CB -0.455 41.552 42.059 -0.087 0.000 0.904 129 L HN 0.411 nan 8.230 nan 0.000 0.435 130 N N -0.955 117.740 118.700 -0.008 0.000 2.120 130 N HA -0.169 4.572 4.740 0.000 0.000 0.188 130 N C 1.672 177.152 175.510 -0.050 0.000 1.024 130 N CA 1.763 54.809 53.050 -0.007 0.000 0.852 130 N CB -0.016 38.483 38.487 0.019 0.000 1.003 130 N HN 0.232 nan 8.380 nan 0.000 0.424 131 T N -0.190 114.327 114.554 -0.061 0.000 2.674 131 T HA -0.168 4.182 4.350 0.000 0.000 0.265 131 T C 2.273 176.908 174.700 -0.109 0.000 1.039 131 T CA 1.913 63.971 62.100 -0.071 0.000 1.150 131 T CB -0.687 68.157 68.868 -0.040 0.000 0.864 131 T HN 0.521 nan 8.240 nan 0.000 0.427 132 T N 0.259 114.705 114.554 -0.181 0.000 2.821 132 T HA -0.111 4.239 4.350 0.000 0.000 0.267 132 T C 2.128 176.778 174.700 -0.084 0.000 1.046 132 T CA 1.674 63.677 62.100 -0.162 0.000 1.139 132 T CB -1.074 67.633 68.868 -0.268 0.000 0.871 132 T HN 0.265 nan 8.240 nan 0.000 0.454 133 T N 1.625 116.145 114.554 -0.056 0.000 2.708 133 T HA -0.025 4.325 4.350 0.000 0.000 0.266 133 T C 2.228 176.846 174.700 -0.135 0.000 1.037 133 T CA 1.159 63.259 62.100 0.001 0.000 1.146 133 T CB -0.247 68.652 68.868 0.053 0.000 0.865 133 T HN 0.416 nan 8.240 nan 0.000 0.435 134 R N 0.817 121.232 120.500 -0.142 0.000 2.081 134 R HA 0.004 4.344 4.340 0.000 0.000 0.235 134 R C 2.781 178.969 176.300 -0.186 0.000 1.131 134 R CA 1.300 57.290 56.100 -0.184 0.000 0.960 134 R CB -0.475 29.746 30.300 -0.131 0.000 0.856 134 R HN 0.358 nan 8.270 nan 0.000 0.436 135 A N 1.602 124.338 122.820 -0.140 0.000 1.902 135 A HA -0.170 4.150 4.320 0.000 0.000 0.217 135 A C 1.796 179.281 177.584 -0.165 0.000 1.181 135 A CA 1.396 53.357 52.037 -0.128 0.000 0.623 135 A CB -0.391 18.555 19.000 -0.089 0.000 0.818 135 A HN 0.250 nan 8.150 nan 0.000 0.443 136 N N -0.402 118.195 118.700 -0.172 0.000 2.142 136 N HA -0.077 4.663 4.740 0.000 0.000 0.186 136 N C 1.775 177.056 175.510 -0.382 0.000 1.023 136 N CA 1.565 54.470 53.050 -0.242 0.000 0.852 136 N CB -0.401 38.012 38.487 -0.123 0.000 0.998 136 N HN 0.531 nan 8.380 nan 0.000 0.424 137 M N 0.820 120.129 119.600 -0.485 0.000 2.213 137 M HA -0.103 4.377 4.480 0.000 0.000 0.263 137 M C 1.742 177.788 176.300 -0.424 0.000 1.062 137 M CA 1.285 56.184 55.300 -0.668 0.000 1.105 137 M CB -0.146 31.942 32.600 -0.854 0.000 1.385 137 M HN 0.129 nan 8.290 nan 0.000 0.417 138 E N -0.233 119.781 120.200 -0.310 0.000 2.106 138 E HA -0.192 4.158 4.350 0.000 0.000 0.192 138 E C 2.063 178.550 176.600 -0.187 0.000 0.984 138 E CA 0.875 57.143 56.400 -0.220 0.000 0.806 138 E CB -0.040 29.558 29.700 -0.170 0.000 0.750 138 E HN 0.374 nan 8.360 nan 0.000 0.458 139 R N 0.771 121.154 120.500 -0.195 0.000 2.075 139 R HA -0.076 4.264 4.340 0.000 0.000 0.232 139 R C 2.191 178.389 176.300 -0.170 0.000 1.126 139 R CA 0.971 56.975 56.100 -0.160 0.000 0.963 139 R CB -0.070 30.136 30.300 -0.157 0.000 0.858 139 R HN 0.132 nan 8.270 nan 0.000 0.435 140 I N 0.951 121.377 120.570 -0.239 0.000 2.315 140 I HA -0.260 3.910 4.170 0.000 0.000 0.248 140 I C 2.531 178.559 176.117 -0.148 0.000 1.117 140 I CA 1.235 62.407 61.300 -0.214 0.000 1.404 140 I CB -0.307 37.520 38.000 -0.289 0.000 1.071 140 I HN 0.257 nan 8.210 nan 0.000 0.419 141 K N 1.393 121.688 120.400 -0.174 0.000 2.032 141 K HA -0.253 4.067 4.320 0.000 0.000 0.209 141 K C 2.353 178.904 176.600 -0.082 0.000 1.048 141 K CA 1.480 57.689 56.287 -0.131 0.000 0.927 141 K CB -0.062 32.343 32.500 -0.158 0.000 0.712 141 K HN 0.012 nan 8.250 nan 0.000 0.441 142 K N 1.217 121.567 120.400 -0.084 0.000 2.026 142 K HA -0.123 4.197 4.320 0.000 0.000 0.208 142 K C 2.131 178.712 176.600 -0.032 0.000 1.048 142 K CA 1.605 57.860 56.287 -0.053 0.000 0.929 142 K CB -0.332 32.133 32.500 -0.058 0.000 0.713 142 K HN 0.281 nan 8.250 nan 0.000 0.439 143 I N 0.807 121.353 120.570 -0.041 0.000 2.163 143 I HA -0.312 3.859 4.170 0.000 0.000 0.243 143 I C 2.392 178.511 176.117 0.003 0.000 1.085 143 I CA 1.171 62.461 61.300 -0.018 0.000 1.347 143 I CB -0.223 37.762 38.000 -0.025 0.000 1.044 143 I HN 0.104 nan 8.210 nan 0.000 0.408 144 I N 0.517 121.086 120.570 -0.002 0.000 2.179 144 I HA -0.274 3.896 4.170 0.000 0.000 0.242 144 I C 2.442 178.590 176.117 0.052 0.000 1.088 144 I CA 1.528 62.842 61.300 0.024 0.000 1.357 144 I CB -0.427 37.579 38.000 0.011 0.000 1.051 144 I HN 0.237 nan 8.210 nan 0.000 0.409 145 E N 0.674 120.895 120.200 0.036 0.000 2.118 145 E HA -0.234 4.116 4.350 0.000 0.000 0.195 145 E C 1.667 178.319 176.600 0.087 0.000 0.992 145 E CA 1.269 57.714 56.400 0.075 0.000 0.804 145 E CB -0.097 29.624 29.700 0.035 0.000 0.741 145 E HN 0.472 nan 8.360 nan 0.000 0.458 146 D N 0.264 120.691 120.400 0.045 0.000 2.097 146 D HA -0.103 4.537 4.640 0.000 0.000 0.197 146 D C 2.002 178.324 176.300 0.038 0.000 0.984 146 D CA 0.706 54.724 54.000 0.030 0.000 0.826 146 D CB -0.043 40.765 40.800 0.013 0.000 0.973 146 D HN 0.009 nan 8.370 nan 0.000 0.460 147 R N 0.141 120.672 120.500 0.052 0.000 2.081 147 R HA -0.139 4.201 4.340 0.000 0.000 0.235 147 R C 2.185 178.529 176.300 0.075 0.000 1.131 147 R CA 1.007 57.140 56.100 0.054 0.000 0.960 147 R CB -1.174 29.162 30.300 0.060 0.000 0.856 147 R HN 0.420 nan 8.270 nan 0.000 0.436 148 H N 1.015 120.091 119.070 0.010 0.000 2.321 148 H HA 0.024 4.580 4.556 0.000 0.000 0.300 148 H C 1.971 177.305 175.328 0.010 0.000 1.087 148 H CA 1.785 57.841 56.048 0.013 0.000 1.319 148 H CB 0.074 29.845 29.762 0.016 0.000 1.379 148 H HN 0.003 nan 8.280 nan 0.000 0.501 149 R N 0.242 120.683 120.500 -0.098 0.000 2.148 149 R HA -0.099 4.241 4.340 0.000 0.000 0.227 149 R C 2.207 178.435 176.300 -0.121 0.000 1.103 149 R CA 1.362 57.369 56.100 -0.154 0.000 0.983 149 R CB -0.068 30.208 30.300 -0.041 0.000 0.874 149 R HN 0.594 nan 8.270 nan 0.000 0.451 150 E N -0.265 119.893 120.200 -0.070 0.000 2.077 150 E HA -0.115 4.236 4.350 0.000 0.000 0.193 150 E C 1.681 178.245 176.600 -0.060 0.000 0.989 150 E CA 1.121 57.493 56.400 -0.047 0.000 0.800 150 E CB -0.112 29.576 29.700 -0.019 0.000 0.746 150 E HN 0.389 nan 8.360 nan 0.000 0.452 151 G N 0.335 109.087 108.800 -0.080 0.000 3.155 151 G HA2 -0.141 3.819 3.960 0.000 0.000 0.213 151 G HA3 -0.141 3.819 3.960 0.000 0.000 0.213 151 G C 0.791 175.632 174.900 -0.099 0.000 1.196 151 G CA -0.107 44.952 45.100 -0.069 0.000 0.846 151 G HN 0.150 nan 8.290 nan 0.000 0.516 152 Q N -0.641 119.084 119.800 -0.126 0.000 2.219 152 Q HA 0.201 4.541 4.340 0.000 0.000 0.209 152 Q C 1.537 177.498 176.000 -0.065 0.000 0.854 152 Q CA -0.129 55.605 55.803 -0.115 0.000 0.960 152 Q CB 0.652 29.292 28.738 -0.163 0.000 1.116 152 Q HN 0.403 nan 8.270 nan 0.000 0.500 153 R N -1.435 119.035 120.500 -0.051 0.000 2.531 153 R HA 0.178 4.518 4.340 0.000 0.000 0.316 153 R C 1.320 177.606 176.300 -0.023 0.000 0.955 153 R CA 0.247 56.328 56.100 -0.033 0.000 1.120 153 R CB 0.672 30.954 30.300 -0.031 0.000 1.361 153 R HN -0.012 nan 8.270 nan 0.000 0.534 154 T N 1.557 116.097 114.554 -0.023 0.000 2.894 154 T HA 0.051 4.402 4.350 0.000 0.000 0.258 154 T C -0.651 174.042 174.700 -0.011 0.000 1.043 154 T CA 0.454 62.545 62.100 -0.015 0.000 1.141 154 T CB -0.575 68.286 68.868 -0.012 0.000 0.873 154 T HN 0.297 nan 8.240 nan 0.000 0.449 155 P HA 0.000 nan 4.420 nan 0.000 0.216 155 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 155 P CB 0.000 31.691 31.700 -0.015 0.000 0.726