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 3n8k_1_V DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRREPA VYGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.870 176.870 -0.001 0.000 1.165 3 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 3 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 4 I N 2.097 122.668 120.570 0.002 0.000 2.378 4 I HA 0.754 4.924 4.170 0.000 0.000 0.291 4 I C -0.212 175.908 176.117 0.004 0.000 0.992 4 I CA -1.404 59.896 61.300 -0.000 0.000 1.154 4 I CB 1.756 39.755 38.000 -0.003 0.000 1.315 4 I HN 0.489 nan 8.210 nan 0.000 0.448 5 V N 5.673 125.588 119.914 0.002 0.000 2.459 5 V HA 0.342 4.462 4.120 0.000 0.000 0.295 5 V C -0.112 175.978 176.094 -0.006 0.000 1.029 5 V CA -0.824 61.482 62.300 0.009 0.000 0.874 5 V CB 1.697 33.534 31.823 0.022 0.000 0.985 5 V HN 0.632 nan 8.190 nan 0.000 0.438 6 N N 3.244 121.941 118.700 -0.005 0.000 2.414 6 N HA 0.336 5.076 4.740 0.000 0.000 0.256 6 N C -0.666 174.834 175.510 -0.017 0.000 1.029 6 N CA -0.185 52.846 53.050 -0.032 0.000 0.948 6 N CB 2.031 40.501 38.487 -0.028 0.000 1.102 6 N HN 0.403 nan 8.380 nan 0.000 0.496 7 V N 4.479 124.371 119.914 -0.037 0.000 2.364 7 V HA 0.414 4.534 4.120 0.000 0.000 0.272 7 V C 0.462 176.542 176.094 -0.023 0.000 1.036 7 V CA -0.480 61.824 62.300 0.005 0.000 0.880 7 V CB 0.445 32.279 31.823 0.017 0.000 0.991 7 V HN 0.457 nan 8.190 nan 0.000 0.460 8 I N 5.268 125.863 120.570 0.041 0.000 2.418 8 I HA 0.455 4.625 4.170 0.000 0.000 0.287 8 I C -0.345 175.855 176.117 0.138 0.000 1.008 8 I CA -0.360 60.978 61.300 0.063 0.000 1.104 8 I CB 1.693 39.765 38.000 0.121 0.000 1.264 8 I HN 0.509 nan 8.210 nan 0.000 0.438 9 N N 4.175 122.967 118.700 0.154 0.000 2.399 9 N HA 0.516 5.256 4.740 0.000 0.000 0.295 9 N C 0.029 175.630 175.510 0.151 0.000 1.048 9 N CA -0.250 52.905 53.050 0.175 0.000 0.886 9 N CB 2.510 41.122 38.487 0.209 0.000 1.185 9 N HN 0.754 nan 8.380 nan 0.000 0.487 10 G N 1.067 109.941 108.800 0.123 0.000 2.606 10 G HA2 0.422 4.382 3.960 0.000 0.000 0.262 10 G HA3 0.422 4.382 3.960 0.000 0.000 0.262 10 G C -2.616 172.314 174.900 0.050 0.000 1.394 10 G CA -1.195 43.960 45.100 0.093 0.000 1.044 10 G HN 0.269 nan 8.290 nan 0.000 0.553 11 P HA 0.029 nan 4.420 nan 0.000 0.264 11 P C 0.035 177.331 177.300 -0.006 0.000 1.179 11 P CA 0.472 63.579 63.100 0.013 0.000 0.763 11 P CB 0.351 32.065 31.700 0.023 0.000 0.806 12 N N 0.215 118.897 118.700 -0.029 0.000 2.955 12 N HA -0.192 4.548 4.740 0.000 0.000 0.230 12 N C 0.742 176.196 175.510 -0.094 0.000 0.891 12 N CA 1.006 54.023 53.050 -0.055 0.000 1.002 12 N CB -1.667 36.792 38.487 -0.047 0.000 1.063 12 N HN 0.359 nan 8.380 nan 0.000 0.601 13 L N 0.421 121.595 121.223 -0.082 0.000 2.395 13 L HA 0.087 4.427 4.340 0.000 0.000 0.218 13 L C 2.344 179.139 176.870 -0.127 0.000 1.130 13 L CA 1.233 56.030 54.840 -0.072 0.000 0.826 13 L CB -0.165 41.906 42.059 0.020 0.000 0.941 13 L HN 0.291 nan 8.230 nan 0.000 0.451 14 G N -0.700 107.965 108.800 -0.226 0.000 2.744 14 G HA2 -0.117 3.843 3.960 0.000 0.000 0.211 14 G HA3 -0.117 3.843 3.960 0.000 0.000 0.211 14 G C 1.495 176.331 174.900 -0.106 0.000 1.143 14 G CA -0.091 44.833 45.100 -0.294 0.000 0.788 14 G HN 0.137 nan 8.290 nan 0.000 0.534 15 R N -0.156 120.300 120.500 -0.073 0.000 2.359 15 R HA 0.276 4.616 4.340 0.000 0.000 0.231 15 R C 0.480 176.770 176.300 -0.017 0.000 0.913 15 R CA -0.378 55.700 56.100 -0.037 0.000 1.075 15 R CB -0.245 30.032 30.300 -0.038 0.000 1.087 15 R HN 0.309 nan 8.270 nan 0.000 0.515 16 L N -0.146 121.073 121.223 -0.006 0.000 2.506 16 L HA 0.003 4.343 4.340 0.000 0.000 0.281 16 L C 1.600 178.494 176.870 0.040 0.000 1.228 16 L CA 1.228 56.078 54.840 0.018 0.000 0.850 16 L CB 0.392 42.478 42.059 0.045 0.000 1.110 16 L HN 0.463 nan 8.230 nan 0.000 0.496 17 G N 2.099 110.932 108.800 0.054 0.000 2.850 17 G HA2 -0.275 3.685 3.960 0.000 0.000 0.207 17 G HA3 -0.275 3.685 3.960 0.000 0.000 0.207 17 G C 1.051 175.982 174.900 0.052 0.000 1.302 17 G CA 0.259 45.389 45.100 0.050 0.000 0.832 17 G HN 0.706 nan 8.290 nan 0.000 0.543 18 R N 0.909 121.435 120.500 0.044 0.000 2.210 18 R HA 0.330 4.670 4.340 0.000 0.000 0.203 18 R C 1.101 177.437 176.300 0.060 0.000 1.010 18 R CA -0.070 56.056 56.100 0.044 0.000 1.008 18 R CB 0.007 30.325 30.300 0.031 0.000 0.923 18 R HN 0.308 nan 8.270 nan 0.000 0.469 19 R N 2.668 123.209 120.500 0.069 0.000 2.585 19 R HA -0.024 4.316 4.340 0.000 0.000 0.275 19 R C -0.487 175.929 176.300 0.193 0.000 1.018 19 R CA 0.346 56.511 56.100 0.110 0.000 1.072 19 R CB 0.345 30.675 30.300 0.049 0.000 0.953 19 R HN 0.223 nan 8.270 nan 0.000 0.419 20 E N 3.953 124.275 120.200 0.202 0.000 2.806 20 E HA -0.190 4.160 4.350 0.000 0.000 0.304 20 E C -1.670 175.005 176.600 0.125 0.000 0.741 20 E CA 0.101 56.591 56.400 0.150 0.000 1.133 20 E CB -0.065 29.711 29.700 0.127 0.000 0.669 20 E HN 0.367 nan 8.360 nan 0.000 0.466 21 P HA -0.193 nan 4.420 nan 0.000 0.220 21 P C 0.902 178.218 177.300 0.027 0.000 1.148 21 P CA 1.488 64.626 63.100 0.062 0.000 0.803 21 P CB 0.291 32.017 31.700 0.044 0.000 0.782 22 A N -1.015 121.804 122.820 -0.002 0.000 2.066 22 A HA -0.045 4.275 4.320 0.000 0.000 0.218 22 A C 2.100 179.632 177.584 -0.085 0.000 1.157 22 A CA 1.371 53.388 52.037 -0.033 0.000 0.670 22 A CB -1.169 17.811 19.000 -0.034 0.000 0.804 22 A HN 0.066 nan 8.150 nan 0.000 0.453 23 V N -2.559 117.265 119.914 -0.149 0.000 2.581 23 V HA -0.037 4.083 4.120 0.000 0.000 0.240 23 V C 1.905 177.746 176.094 -0.422 0.000 1.054 23 V CA 1.231 63.305 62.300 -0.377 0.000 1.076 23 V CB -0.767 30.676 31.823 -0.632 0.000 0.748 23 V HN 0.638 nan 8.190 nan 0.000 0.474 24 Y N 0.125 120.444 120.300 0.031 0.000 2.483 24 Y HA 0.581 5.131 4.550 0.000 0.000 0.258 24 Y C 1.374 177.301 175.900 0.046 0.000 1.083 24 Y CA 0.586 58.714 58.100 0.047 0.000 1.283 24 Y CB 0.893 39.388 38.460 0.058 0.000 1.178 24 Y HN 0.372 nan 8.280 nan 0.000 0.515 25 G N -0.054 108.839 108.800 0.154 0.000 2.428 25 G HA2 0.009 3.969 3.960 0.000 0.000 0.202 25 G HA3 0.009 3.969 3.960 0.000 0.000 0.202 25 G C 0.517 175.473 174.900 0.093 0.000 1.247 25 G CA -0.408 44.753 45.100 0.101 0.000 1.020 25 G HN 0.402 nan 8.290 nan 0.000 0.529 26 G N -0.838 108.002 108.800 0.067 0.000 3.228 26 G HA2 0.484 4.444 3.960 0.000 0.000 0.245 26 G HA3 0.484 4.444 3.960 0.000 0.000 0.245 26 G C 0.469 175.395 174.900 0.044 0.000 1.051 26 G CA 1.293 46.425 45.100 0.053 0.000 0.809 26 G HN 1.078 nan 8.290 nan 0.000 0.531 27 T N 2.314 116.896 114.554 0.047 0.000 2.794 27 T HA 0.425 4.775 4.350 0.000 0.000 0.296 27 T C 0.825 175.541 174.700 0.027 0.000 0.949 27 T CA -0.111 62.006 62.100 0.028 0.000 1.101 27 T CB 1.322 70.203 68.868 0.022 0.000 0.905 27 T HN 0.286 nan 8.240 nan 0.000 0.516 28 T N 0.123 114.687 114.554 0.016 0.000 2.788 28 T HA 0.132 4.482 4.350 0.000 0.000 0.287 28 T C 1.244 175.954 174.700 0.017 0.000 1.007 28 T CA -0.680 61.437 62.100 0.028 0.000 1.005 28 T CB 0.703 69.587 68.868 0.027 0.000 1.012 28 T HN 0.690 nan 8.240 nan 0.000 0.530 29 H N 0.283 119.323 119.070 -0.049 0.000 2.423 29 H HA -0.074 4.482 4.556 0.000 0.000 0.297 29 H C 1.015 176.296 175.328 -0.078 0.000 1.075 29 H CA 1.874 57.876 56.048 -0.076 0.000 1.342 29 H CB -0.077 29.645 29.762 -0.066 0.000 1.395 29 H HN 0.685 nan 8.280 nan 0.000 0.530 30 D N 0.440 120.848 120.400 0.014 0.000 2.144 30 D HA -0.108 4.532 4.640 0.000 0.000 0.200 30 D C 2.075 178.324 176.300 -0.086 0.000 0.978 30 D CA 0.972 54.955 54.000 -0.029 0.000 0.833 30 D CB -0.122 40.685 40.800 0.011 0.000 0.961 30 D HN 0.561 nan 8.370 nan 0.000 0.470 31 E N -0.343 119.811 120.200 -0.077 0.000 2.208 31 E HA -0.082 4.268 4.350 0.000 0.000 0.193 31 E C 1.847 178.371 176.600 -0.128 0.000 0.988 31 E CA 0.085 56.438 56.400 -0.078 0.000 0.828 31 E CB 0.048 29.721 29.700 -0.045 0.000 0.763 31 E HN 0.133 nan 8.360 nan 0.000 0.478 32 L N 0.584 121.684 121.223 -0.205 0.000 2.093 32 L HA -0.132 4.208 4.340 0.000 0.000 0.208 32 L C 2.088 178.761 176.870 -0.330 0.000 1.085 32 L CA 1.325 55.985 54.840 -0.300 0.000 0.755 32 L CB -0.197 41.594 42.059 -0.447 0.000 0.904 32 L HN -0.067 nan 8.230 nan 0.000 0.435 33 V N 0.123 119.826 119.914 -0.352 0.000 2.358 33 V HA -0.249 3.871 4.120 0.000 0.000 0.246 33 V C 2.805 178.805 176.094 -0.157 0.000 1.047 33 V CA 1.527 63.668 62.300 -0.265 0.000 1.035 33 V CB -1.425 30.262 31.823 -0.226 0.000 0.658 33 V HN 0.589 nan 8.190 nan 0.000 0.452 34 A N -0.313 122.431 122.820 -0.126 0.000 1.972 34 A HA -0.119 4.201 4.320 0.000 0.000 0.219 34 A C 2.202 179.745 177.584 -0.069 0.000 1.169 34 A CA 1.645 53.633 52.037 -0.080 0.000 0.635 34 A CB -0.444 18.519 19.000 -0.062 0.000 0.810 34 A HN 0.523 nan 8.150 nan 0.000 0.446 35 L N -0.943 120.232 121.223 -0.081 0.000 2.131 35 L HA -0.049 4.291 4.340 0.000 0.000 0.206 35 L C 2.375 179.216 176.870 -0.049 0.000 1.087 35 L CA 0.811 55.618 54.840 -0.056 0.000 0.767 35 L CB -0.381 41.647 42.059 -0.052 0.000 0.917 35 L HN 0.332 nan 8.230 nan 0.000 0.441 36 I N -0.218 120.306 120.570 -0.077 0.000 2.252 36 I HA -0.252 3.918 4.170 0.000 0.000 0.245 36 I C 2.366 178.458 176.117 -0.042 0.000 1.102 36 I CA 1.320 62.587 61.300 -0.055 0.000 1.385 36 I CB -0.212 37.733 38.000 -0.092 0.000 1.064 36 I HN 0.256 nan 8.210 nan 0.000 0.414 37 E N 0.275 120.441 120.200 -0.056 0.000 2.150 37 E HA -0.226 4.124 4.350 0.000 0.000 0.193 37 E C 2.266 178.849 176.600 -0.030 0.000 0.985 37 E CA 0.669 57.042 56.400 -0.044 0.000 0.814 37 E CB -0.063 29.607 29.700 -0.050 0.000 0.752 37 E HN 0.342 nan 8.360 nan 0.000 0.466 38 R N 0.920 121.403 120.500 -0.028 0.000 2.073 38 R HA -0.144 4.196 4.340 0.000 0.000 0.229 38 R C 2.031 178.325 176.300 -0.011 0.000 1.120 38 R CA 1.269 57.357 56.100 -0.019 0.000 0.967 38 R CB 0.095 30.383 30.300 -0.019 0.000 0.862 38 R HN -0.016 nan 8.270 nan 0.000 0.436 39 E N 0.235 120.430 120.200 -0.008 0.000 2.107 39 E HA -0.061 4.289 4.350 0.000 0.000 0.191 39 E C 1.607 178.210 176.600 0.004 0.000 0.982 39 E CA 1.428 57.829 56.400 0.002 0.000 0.809 39 E CB -0.051 29.656 29.700 0.012 0.000 0.756 39 E HN 0.415 nan 8.360 nan 0.000 0.459 40 A N 0.466 123.286 122.820 -0.000 0.000 1.969 40 A HA 0.027 4.347 4.320 0.000 0.000 0.218 40 A C 2.345 179.927 177.584 -0.004 0.000 1.169 40 A CA 1.615 53.652 52.037 -0.000 0.000 0.635 40 A CB -0.719 18.278 19.000 -0.005 0.000 0.810 40 A HN 0.343 nan 8.150 nan 0.000 0.445 41 A N -0.147 122.668 122.820 -0.008 0.000 1.969 41 A HA -0.115 4.205 4.320 0.000 0.000 0.218 41 A C 1.859 179.440 177.584 -0.006 0.000 1.169 41 A CA 1.496 53.528 52.037 -0.008 0.000 0.635 41 A CB -0.393 18.601 19.000 -0.011 0.000 0.810 41 A HN 0.618 nan 8.150 nan 0.000 0.445 42 E N -0.545 119.653 120.200 -0.004 0.000 2.285 42 E HA 0.014 4.364 4.350 0.000 0.000 0.194 42 E C 1.442 178.042 176.600 -0.001 0.000 0.997 42 E CA 0.537 56.936 56.400 -0.002 0.000 0.845 42 E CB -0.088 29.612 29.700 -0.000 0.000 0.782 42 E HN 0.602 nan 8.360 nan 0.000 0.491 43 L N -0.725 120.499 121.223 0.000 0.000 2.529 43 L HA 0.182 4.522 4.340 0.000 0.000 0.223 43 L C 1.095 177.962 176.870 -0.004 0.000 1.113 43 L CA 0.291 55.131 54.840 0.000 0.000 0.861 43 L CB 0.388 42.450 42.059 0.005 0.000 1.012 43 L HN 0.202 nan 8.230 nan 0.000 0.461 44 G N 0.905 109.702 108.800 -0.005 0.000 2.248 44 G HA2 -0.220 3.740 3.960 0.000 0.000 0.252 44 G HA3 -0.220 3.740 3.960 0.000 0.000 0.252 44 G C -0.381 174.514 174.900 -0.007 0.000 1.085 44 G CA -0.179 44.917 45.100 -0.007 0.000 0.845 44 G HN 0.180 nan 8.290 nan 0.000 0.494 45 L N -1.285 119.935 121.223 -0.006 0.000 2.376 45 L HA 0.683 5.023 4.340 0.000 0.000 0.258 45 L C 0.181 177.047 176.870 -0.007 0.000 1.013 45 L CA -1.211 53.626 54.840 -0.005 0.000 0.822 45 L CB 2.272 44.330 42.059 -0.001 0.000 1.388 45 L HN 0.099 nan 8.230 nan 0.000 0.413 46 K N 1.315 121.710 120.400 -0.008 0.000 2.213 46 K HA 0.765 5.085 4.320 0.000 0.000 0.270 46 K C -1.104 175.486 176.600 -0.017 0.000 1.002 46 K CA -0.378 55.901 56.287 -0.014 0.000 0.868 46 K CB 1.596 34.088 32.500 -0.014 0.000 1.093 46 K HN 0.682 nan 8.250 nan 0.000 0.454 47 A N 3.815 126.620 122.820 -0.024 0.000 2.319 47 A HA 0.466 4.786 4.320 0.000 0.000 0.310 47 A C -1.103 176.449 177.584 -0.054 0.000 1.152 47 A CA -0.724 51.294 52.037 -0.031 0.000 0.783 47 A CB 1.293 20.279 19.000 -0.024 0.000 1.184 47 A HN 0.459 nan 8.150 nan 0.000 0.474 48 V N 3.715 123.586 119.914 -0.072 0.000 2.328 48 V HA 0.343 4.463 4.120 0.000 0.000 0.278 48 V C -0.213 175.791 176.094 -0.150 0.000 1.021 48 V CA -0.467 61.765 62.300 -0.113 0.000 0.838 48 V CB 1.168 32.913 31.823 -0.130 0.000 0.999 48 V HN 0.607 nan 8.190 nan 0.000 0.447 49 V N 6.401 126.226 119.914 -0.149 0.000 2.370 49 V HA 0.581 4.701 4.120 0.000 0.000 0.279 49 V C 0.135 176.114 176.094 -0.192 0.000 1.029 49 V CA -0.595 61.614 62.300 -0.151 0.000 0.870 49 V CB 1.171 32.913 31.823 -0.136 0.000 0.984 49 V HN 0.837 nan 8.190 nan 0.000 0.451 50 R N 3.193 123.525 120.500 -0.280 0.000 2.621 50 R HA 0.563 4.903 4.340 0.000 0.000 0.284 50 R C -1.150 175.039 176.300 -0.183 0.000 0.998 50 R CA -0.718 55.133 56.100 -0.413 0.000 0.895 50 R CB 2.500 32.090 30.300 -1.183 0.000 1.195 50 R HN 0.622 nan 8.270 nan 0.000 0.450 51 Q N 1.713 121.513 119.800 -0.000 0.000 2.356 51 Q HA 0.517 4.857 4.340 0.000 0.000 0.270 51 Q C -1.587 174.535 176.000 0.204 0.000 1.058 51 Q CA -0.223 55.620 55.803 0.067 0.000 0.802 51 Q CB 2.488 31.081 28.738 -0.241 0.000 1.303 51 Q HN 0.610 nan 8.270 nan 0.000 0.444 52 S N 2.351 118.183 115.700 0.220 0.000 2.533 52 S HA 0.338 4.808 4.470 0.000 0.000 0.271 52 S C -0.801 173.832 174.600 0.054 0.000 1.143 52 S CA -0.483 57.802 58.200 0.142 0.000 0.891 52 S CB 1.068 64.343 63.200 0.125 0.000 1.105 52 S HN 0.584 nan 8.310 nan 0.000 0.468 53 D N 1.562 121.968 120.400 0.010 0.000 2.349 53 D HA 0.154 4.794 4.640 0.000 0.000 0.215 53 D C 0.381 176.671 176.300 -0.016 0.000 1.016 53 D CA 0.506 54.504 54.000 -0.003 0.000 0.870 53 D CB 0.450 41.244 40.800 -0.011 0.000 0.917 53 D HN 0.311 nan 8.370 nan 0.000 0.524 54 S N 0.415 116.091 115.700 -0.040 0.000 2.475 54 S HA 0.068 4.538 4.470 0.000 0.000 0.281 54 S C 1.141 175.688 174.600 -0.088 0.000 1.198 54 S CA -0.555 57.605 58.200 -0.068 0.000 1.063 54 S CB 1.659 64.802 63.200 -0.094 0.000 0.972 54 S HN 0.042 nan 8.310 nan 0.000 0.486 55 E N 4.100 124.260 120.200 -0.067 0.000 2.077 55 E HA -0.151 4.199 4.350 0.000 0.000 0.193 55 E C 1.955 178.492 176.600 -0.106 0.000 0.989 55 E CA 1.315 57.675 56.400 -0.067 0.000 0.800 55 E CB -0.215 29.458 29.700 -0.044 0.000 0.746 55 E HN 0.844 nan 8.360 nan 0.000 0.452 56 A N 0.571 123.322 122.820 -0.114 0.000 1.972 56 A HA -0.229 4.091 4.320 0.000 0.000 0.219 56 A C 2.068 179.513 177.584 -0.231 0.000 1.169 56 A CA 1.652 53.611 52.037 -0.130 0.000 0.635 56 A CB -0.482 18.458 19.000 -0.101 0.000 0.810 56 A HN 0.259 nan 8.150 nan 0.000 0.446 57 Q N -0.082 119.524 119.800 -0.323 0.000 2.119 57 Q HA -0.001 4.339 4.340 0.000 0.000 0.201 57 Q C 1.790 177.257 176.000 -0.889 0.000 0.972 57 Q CA 1.424 56.846 55.803 -0.634 0.000 0.847 57 Q CB -0.424 27.950 28.738 -0.607 0.000 0.903 57 Q HN 0.679 nan 8.270 nan 0.000 0.433 58 L N -0.614 120.348 121.223 -0.435 0.000 2.109 58 L HA -0.091 4.249 4.340 0.000 0.000 0.207 58 L C 2.157 178.949 176.870 -0.131 0.000 1.086 58 L CA 0.622 55.373 54.840 -0.147 0.000 0.760 58 L CB -0.415 41.647 42.059 0.005 0.000 0.910 58 L HN 0.232 nan 8.230 nan 0.000 0.437 59 L N -0.157 120.947 121.223 -0.198 0.000 2.083 59 L HA -0.225 4.115 4.340 0.000 0.000 0.209 59 L C 2.157 178.834 176.870 -0.323 0.000 1.083 59 L CA 1.228 55.911 54.840 -0.261 0.000 0.752 59 L CB -0.431 41.533 42.059 -0.158 0.000 0.899 59 L HN 0.263 nan 8.230 nan 0.000 0.433 60 D N -0.934 119.353 120.400 -0.189 0.000 2.149 60 D HA -0.196 4.444 4.640 0.000 0.000 0.201 60 D C 1.974 178.300 176.300 0.043 0.000 0.972 60 D CA 0.964 54.935 54.000 -0.048 0.000 0.835 60 D CB 0.049 40.746 40.800 -0.172 0.000 0.966 60 D HN 0.187 nan 8.370 nan 0.000 0.476 61 W N 1.185 122.475 121.300 -0.016 0.000 2.402 61 W HA 0.046 4.706 4.660 0.000 0.000 0.286 61 W C 2.121 178.627 176.519 -0.021 0.000 1.221 61 W CA 0.457 57.798 57.345 -0.007 0.000 1.257 61 W CB -0.834 28.622 29.460 -0.007 0.000 1.120 61 W HN 0.174 nan 8.180 nan 0.000 0.551 62 I N -3.479 117.166 120.570 0.126 0.000 3.059 62 I HA -0.042 4.128 4.170 0.000 0.000 0.270 62 I C 1.851 177.981 176.117 0.021 0.000 1.238 62 I CA 1.176 62.495 61.300 0.031 0.000 1.478 62 I CB -0.998 36.978 38.000 -0.039 0.000 1.097 62 I HN -0.073 nan 8.210 nan 0.000 0.455 63 H N 1.113 120.231 119.070 0.080 0.000 2.403 63 H HA -0.007 4.549 4.556 0.000 0.000 0.298 63 H C 2.121 177.487 175.328 0.064 0.000 1.059 63 H CA 1.147 57.228 56.048 0.054 0.000 1.363 63 H CB 0.141 29.922 29.762 0.031 0.000 1.410 63 H HN 0.417 nan 8.280 nan 0.000 0.528 64 Q N 0.147 120.073 119.800 0.210 0.000 2.167 64 Q HA -0.049 4.291 4.340 0.000 0.000 0.202 64 Q C 2.421 178.490 176.000 0.116 0.000 0.970 64 Q CA 0.930 56.825 55.803 0.155 0.000 0.855 64 Q CB 0.134 28.979 28.738 0.178 0.000 0.911 64 Q HN 0.459 nan 8.270 nan 0.000 0.438 65 A N 0.615 123.504 122.820 0.114 0.000 2.016 65 A HA 0.061 4.381 4.320 0.000 0.000 0.217 65 A C 2.164 179.793 177.584 0.075 0.000 1.162 65 A CA 1.159 53.244 52.037 0.081 0.000 0.662 65 A CB -0.360 18.684 19.000 0.072 0.000 0.812 65 A HN 0.358 nan 8.150 nan 0.000 0.450 66 A N 0.035 122.910 122.820 0.092 0.000 1.897 66 A HA -0.098 4.222 4.320 0.000 0.000 0.215 66 A C 1.727 179.353 177.584 0.070 0.000 1.181 66 A CA 1.599 53.687 52.037 0.085 0.000 0.620 66 A CB -0.352 18.717 19.000 0.114 0.000 0.821 66 A HN 0.411 nan 8.150 nan 0.000 0.443 67 D N 0.037 120.481 120.400 0.073 0.000 2.183 67 D HA 0.036 4.677 4.640 0.000 0.000 0.203 67 D C 1.866 178.192 176.300 0.044 0.000 0.969 67 D CA 1.371 55.403 54.000 0.053 0.000 0.842 67 D CB -0.163 40.669 40.800 0.052 0.000 0.957 67 D HN 0.420 nan 8.370 nan 0.000 0.484 68 A N 0.196 123.045 122.820 0.048 0.000 2.275 68 A HA 0.472 4.792 4.320 0.000 0.000 0.212 68 A C 1.195 178.799 177.584 0.034 0.000 1.201 68 A CA 0.835 52.895 52.037 0.038 0.000 0.843 68 A CB -0.068 18.955 19.000 0.039 0.000 0.873 68 A HN 0.160 nan 8.150 nan 0.000 0.492 69 A N 0.006 122.849 122.820 0.039 0.000 2.687 69 A HA -0.181 4.139 4.320 0.000 0.000 0.299 69 A C -0.087 177.518 177.584 0.034 0.000 1.497 69 A CA 1.260 53.318 52.037 0.036 0.000 0.751 69 A CB -2.226 16.792 19.000 0.029 0.000 1.048 69 A HN 0.662 nan 8.150 nan 0.000 0.464 70 E N -0.033 120.190 120.200 0.038 0.000 2.179 70 E HA 0.497 4.847 4.350 0.000 0.000 0.275 70 E C -2.588 174.035 176.600 0.039 0.000 0.945 70 E CA -2.326 54.094 56.400 0.034 0.000 0.792 70 E CB 1.145 30.863 29.700 0.030 0.000 1.125 70 E HN 0.336 nan 8.360 nan 0.000 0.397 71 P HA 0.021 nan 4.420 nan 0.000 0.269 71 P C -1.006 176.320 177.300 0.043 0.000 1.209 71 P CA -0.157 62.973 63.100 0.049 0.000 0.776 71 P CB 0.610 32.344 31.700 0.057 0.000 0.876 72 V N 4.354 124.294 119.914 0.044 0.000 2.483 72 V HA 0.332 4.452 4.120 0.000 0.000 0.297 72 V C 0.153 176.265 176.094 0.029 0.000 1.027 72 V CA -0.450 61.872 62.300 0.036 0.000 0.855 72 V CB 1.479 33.325 31.823 0.037 0.000 0.995 72 V HN 0.380 nan 8.190 nan 0.000 0.424 73 I N 6.021 126.610 120.570 0.032 0.000 2.291 73 I HA 0.350 4.520 4.170 0.000 0.000 0.292 73 I C -0.536 175.599 176.117 0.030 0.000 1.064 73 I CA -0.225 61.089 61.300 0.022 0.000 1.269 73 I CB 1.067 39.099 38.000 0.054 0.000 1.418 73 I HN 0.395 nan 8.210 nan 0.000 0.485 74 L N 7.671 128.888 121.223 -0.009 0.000 2.333 74 L HA 0.531 4.871 4.340 0.000 0.000 0.280 74 L C -0.664 176.180 176.870 -0.043 0.000 1.004 74 L CA -0.102 54.743 54.840 0.007 0.000 0.820 74 L CB 1.412 43.475 42.059 0.008 0.000 1.247 74 L HN 0.441 nan 8.230 nan 0.000 0.416 75 N N 3.500 122.220 118.700 0.033 0.000 2.623 75 N HA 0.462 5.202 4.740 0.000 0.000 0.256 75 N C 0.187 175.761 175.510 0.106 0.000 1.045 75 N CA 0.197 53.268 53.050 0.034 0.000 0.863 75 N CB 1.775 40.333 38.487 0.119 0.000 1.182 75 N HN 0.726 nan 8.380 nan 0.000 0.523 76 A N 2.092 124.968 122.820 0.094 0.000 2.167 76 A HA 0.394 4.714 4.320 0.000 0.000 0.214 76 A C 1.481 179.123 177.584 0.096 0.000 1.151 76 A CA 1.050 53.138 52.037 0.086 0.000 0.735 76 A CB -0.771 18.260 19.000 0.052 0.000 0.802 76 A HN 0.953 nan 8.150 nan 0.000 0.467 77 G N -0.930 107.958 108.800 0.146 0.000 2.557 77 G HA2 -0.246 3.714 3.960 0.000 0.000 0.292 77 G HA3 -0.246 3.714 3.960 0.000 0.000 0.292 77 G C 1.436 176.399 174.900 0.106 0.000 1.162 77 G CA 0.598 45.774 45.100 0.127 0.000 0.964 77 G HN 1.287 nan 8.290 nan 0.000 0.541 78 G N -0.044 108.832 108.800 0.126 0.000 2.421 78 G HA2 0.222 4.182 3.960 0.000 0.000 0.217 78 G HA3 0.222 4.182 3.960 0.000 0.000 0.217 78 G C 1.880 176.876 174.900 0.160 0.000 1.143 78 G CA 1.179 46.401 45.100 0.202 0.000 0.784 78 G HN 0.763 nan 8.290 nan 0.000 0.541 79 L N 1.042 122.313 121.223 0.079 0.000 2.456 79 L HA -0.037 4.303 4.340 0.000 0.000 0.224 79 L C 2.891 179.778 176.870 0.028 0.000 1.148 79 L CA 0.808 55.685 54.840 0.061 0.000 0.825 79 L CB -0.517 41.568 42.059 0.043 0.000 0.937 79 L HN 0.146 nan 8.230 nan 0.000 0.450 80 T N -1.635 112.860 114.554 -0.099 0.000 2.759 80 T HA -0.179 4.171 4.350 0.000 0.000 0.269 80 T C 1.484 176.071 174.700 -0.188 0.000 1.042 80 T CA 1.262 63.234 62.100 -0.214 0.000 1.140 80 T CB -0.256 68.371 68.868 -0.402 0.000 0.864 80 T HN 0.473 nan 8.240 nan 0.000 0.455 81 H N 0.070 119.249 119.070 0.183 0.000 2.551 81 H HA 0.249 4.805 4.556 0.000 0.000 0.271 81 H C 2.107 177.606 175.328 0.286 0.000 0.984 81 H CA 1.290 57.442 56.048 0.173 0.000 1.164 81 H CB 0.208 30.069 29.762 0.165 0.000 1.437 81 H HN 0.550 nan 8.280 nan 0.000 0.550 82 T N -3.262 111.520 114.554 0.379 0.000 3.010 82 T HA 0.074 4.424 4.350 0.000 0.000 0.252 82 T C 1.042 175.832 174.700 0.151 0.000 0.963 82 T CA -0.192 62.092 62.100 0.306 0.000 0.952 82 T CB -0.010 68.960 68.868 0.169 0.000 1.182 82 T HN 0.027 nan 8.240 nan 0.000 0.495 83 S N 1.464 117.221 115.700 0.094 0.000 2.400 83 S HA 0.432 4.902 4.470 0.000 0.000 0.295 83 S C 1.063 175.557 174.600 -0.178 0.000 1.113 83 S CA -0.567 57.610 58.200 -0.038 0.000 1.064 83 S CB 0.480 63.677 63.200 -0.006 0.000 0.990 83 S HN 0.265 nan 8.310 nan 0.000 0.502 84 V N 5.741 125.455 119.914 -0.334 0.000 2.649 84 V HA -0.019 4.101 4.120 0.000 0.000 0.248 84 V C 2.567 178.553 176.094 -0.179 0.000 1.054 84 V CA 1.723 63.780 62.300 -0.404 0.000 1.073 84 V CB -0.948 30.596 31.823 -0.464 0.000 0.699 84 V HN 0.914 nan 8.190 nan 0.000 0.463 85 A N -0.074 122.674 122.820 -0.121 0.000 1.940 85 A HA -0.211 4.109 4.320 0.000 0.000 0.219 85 A C 2.141 179.696 177.584 -0.049 0.000 1.176 85 A CA 1.963 53.961 52.037 -0.064 0.000 0.631 85 A CB -0.491 18.480 19.000 -0.047 0.000 0.814 85 A HN 0.450 nan 8.150 nan 0.000 0.446 86 L N -0.525 120.665 121.223 -0.055 0.000 2.141 86 L HA -0.053 4.287 4.340 0.000 0.000 0.209 86 L C 2.490 179.345 176.870 -0.025 0.000 1.094 86 L CA 1.854 56.669 54.840 -0.042 0.000 0.763 86 L CB -0.402 41.644 42.059 -0.021 0.000 0.908 86 L HN 0.453 nan 8.230 nan 0.000 0.437 87 R N -0.598 119.888 120.500 -0.023 0.000 2.092 87 R HA -0.150 4.191 4.340 0.000 0.000 0.231 87 R C 1.546 177.850 176.300 0.005 0.000 1.119 87 R CA 1.735 57.838 56.100 0.005 0.000 0.970 87 R CB -0.207 30.099 30.300 0.010 0.000 0.864 87 R HN 0.375 nan 8.270 nan 0.000 0.440 88 D N 0.122 120.518 120.400 -0.007 0.000 2.224 88 D HA -0.063 4.577 4.640 0.000 0.000 0.205 88 D C 1.533 177.859 176.300 0.042 0.000 0.965 88 D CA 1.207 55.216 54.000 0.015 0.000 0.852 88 D CB -0.003 40.802 40.800 0.008 0.000 0.947 88 D HN 0.354 nan 8.370 nan 0.000 0.494 89 A N -0.104 122.732 122.820 0.027 0.000 1.970 89 A HA -0.080 4.240 4.320 0.000 0.000 0.216 89 A C 2.280 179.869 177.584 0.008 0.000 1.170 89 A CA 0.561 52.612 52.037 0.023 0.000 0.645 89 A CB -0.584 18.311 19.000 -0.175 0.000 0.816 89 A HN 0.310 nan 8.150 nan 0.000 0.447 90 C N -0.766 118.534 119.300 0.000 0.000 2.448 90 C HA 0.196 4.656 4.460 0.000 0.000 0.280 90 C C 3.101 178.111 174.990 0.033 0.000 1.398 90 C CA 0.414 59.441 59.018 0.015 0.000 1.774 90 C CB -1.193 26.556 27.740 0.014 0.000 1.888 90 C HN 0.688 nan 8.230 nan 0.000 0.519 91 A N 0.407 123.250 122.820 0.038 0.000 2.015 91 A HA -0.168 4.152 4.320 0.000 0.000 0.219 91 A C 2.021 179.633 177.584 0.047 0.000 1.163 91 A CA 1.272 53.334 52.037 0.041 0.000 0.646 91 A CB -0.446 18.577 19.000 0.038 0.000 0.806 91 A HN 0.697 nan 8.150 nan 0.000 0.448 92 E N -0.473 119.762 120.200 0.059 0.000 2.347 92 E HA 0.025 4.375 4.350 0.000 0.000 0.196 92 E C -0.312 176.323 176.600 0.059 0.000 1.008 92 E CA -0.181 56.258 56.400 0.065 0.000 0.852 92 E CB -0.153 29.604 29.700 0.096 0.000 0.783 92 E HN 0.582 nan 8.360 nan 0.000 0.505 93 L N 2.042 123.298 121.223 0.055 0.000 2.530 93 L HA -0.027 4.313 4.340 0.000 0.000 0.273 93 L C 1.649 178.548 176.870 0.048 0.000 1.141 93 L CA -0.355 54.516 54.840 0.052 0.000 0.905 93 L CB 0.612 42.700 42.059 0.048 0.000 1.202 93 L HN 0.102 nan 8.230 nan 0.000 0.473 94 S N 2.022 117.749 115.700 0.046 0.000 2.387 94 S HA 0.027 4.497 4.470 0.000 0.000 0.226 94 S C 1.028 175.656 174.600 0.047 0.000 1.026 94 S CA 0.201 58.426 58.200 0.043 0.000 0.972 94 S CB 0.050 63.273 63.200 0.037 0.000 0.814 94 S HN 0.632 nan 8.310 nan 0.000 0.477 95 A N 3.136 125.985 122.820 0.049 0.000 2.371 95 A HA 0.603 4.923 4.320 0.000 0.000 0.257 95 A C -2.436 175.187 177.584 0.066 0.000 1.089 95 A CA -1.604 50.466 52.037 0.055 0.000 0.794 95 A CB -0.506 18.523 19.000 0.049 0.000 1.029 95 A HN 0.278 nan 8.150 nan 0.000 0.488 96 P HA 0.199 nan 4.420 nan 0.000 0.265 96 P C -0.817 176.531 177.300 0.080 0.000 1.187 96 P CA 0.216 63.377 63.100 0.103 0.000 0.766 96 P CB 0.310 32.114 31.700 0.173 0.000 0.820 97 L N 4.974 126.229 121.223 0.053 0.000 2.356 97 L HA 0.567 4.907 4.340 0.000 0.000 0.277 97 L C -0.941 175.924 176.870 -0.009 0.000 0.996 97 L CA -0.592 54.264 54.840 0.026 0.000 0.822 97 L CB 1.073 43.144 42.059 0.020 0.000 1.256 97 L HN 0.196 nan 8.230 nan 0.000 0.413 98 I N 1.415 121.970 120.570 -0.026 0.000 2.509 98 I HA 0.558 4.728 4.170 0.000 0.000 0.293 98 I C -0.709 175.340 176.117 -0.113 0.000 1.020 98 I CA -0.573 60.675 61.300 -0.086 0.000 1.088 98 I CB 1.645 39.582 38.000 -0.105 0.000 1.267 98 I HN 0.795 nan 8.210 nan 0.000 0.430 99 E N 4.404 124.511 120.200 -0.156 0.000 2.197 99 E HA 0.633 4.983 4.350 0.000 0.000 0.281 99 E C -1.556 174.841 176.600 -0.338 0.000 0.995 99 E CA -0.637 55.624 56.400 -0.232 0.000 0.808 99 E CB 2.083 31.663 29.700 -0.201 0.000 1.093 99 E HN 0.591 nan 8.360 nan 0.000 0.394 100 V N 4.984 124.614 119.914 -0.473 0.000 2.656 100 V HA 0.363 4.483 4.120 0.000 0.000 0.307 100 V C -0.827 174.889 176.094 -0.630 0.000 1.051 100 V CA -0.840 61.146 62.300 -0.523 0.000 0.893 100 V CB 1.824 33.251 31.823 -0.661 0.000 0.999 100 V HN 0.693 nan 8.190 nan 0.000 0.426 101 H N 3.824 122.804 119.070 -0.149 0.000 2.679 101 H HA 0.537 5.093 4.556 0.000 0.000 0.360 101 H C 0.599 175.923 175.328 -0.006 0.000 1.105 101 H CA -0.655 55.366 56.048 -0.044 0.000 1.196 101 H CB 2.438 32.200 29.762 0.000 0.000 1.636 101 H HN 0.466 nan 8.280 nan 0.000 0.531 102 I N 0.843 121.558 120.570 0.241 0.000 2.162 102 I HA -0.160 4.010 4.170 0.000 0.000 0.238 102 I C 1.271 177.492 176.117 0.174 0.000 1.076 102 I CA 0.925 62.365 61.300 0.234 0.000 1.353 102 I CB 0.014 38.230 38.000 0.360 0.000 1.063 102 I HN 0.424 nan 8.210 nan 0.000 0.408 103 S N 0.915 116.717 115.700 0.171 0.000 2.652 103 S HA 0.158 4.628 4.470 0.000 0.000 0.270 103 S C 0.149 174.754 174.600 0.009 0.000 1.243 103 S CA -0.741 57.465 58.200 0.010 0.000 0.999 103 S CB 0.978 64.069 63.200 -0.182 0.000 0.973 103 S HN 0.206 nan 8.310 nan 0.000 0.544 104 N N 1.303 119.985 118.700 -0.029 0.000 2.402 104 N HA 0.094 4.834 4.740 0.000 0.000 0.259 104 N C 1.044 176.508 175.510 -0.076 0.000 1.167 104 N CA -0.119 52.922 53.050 -0.014 0.000 0.949 104 N CB 0.248 38.734 38.487 -0.003 0.000 1.212 104 N HN 0.505 nan 8.380 nan 0.000 0.493 105 V N 3.642 123.479 119.914 -0.129 0.000 2.392 105 V HA -0.220 3.900 4.120 0.000 0.000 0.249 105 V C 1.707 177.589 176.094 -0.353 0.000 1.059 105 V CA 1.520 63.643 62.300 -0.295 0.000 1.051 105 V CB -0.660 30.914 31.823 -0.415 0.000 0.658 105 V HN 0.744 nan 8.190 nan 0.000 0.455 106 H N -0.274 118.729 119.070 -0.112 0.000 2.555 106 H HA 0.214 4.770 4.556 0.000 0.000 0.269 106 H C 1.930 177.184 175.328 -0.124 0.000 0.988 106 H CA 1.030 57.001 56.048 -0.128 0.000 1.178 106 H CB 0.100 29.803 29.762 -0.099 0.000 1.373 106 H HN 0.484 nan 8.280 nan 0.000 0.588 107 A N 0.791 123.591 122.820 -0.033 0.000 2.379 107 A HA 0.167 4.487 4.320 0.000 0.000 0.236 107 A C 1.380 178.900 177.584 -0.106 0.000 1.272 107 A CA -0.231 51.772 52.037 -0.057 0.000 0.886 107 A CB 0.186 19.159 19.000 -0.046 0.000 0.962 107 A HN 0.186 nan 8.150 nan 0.000 0.504 108 R N -0.422 119.983 120.500 -0.159 0.000 3.006 108 R HA 0.449 4.789 4.340 0.000 0.000 0.150 108 R C -0.658 175.487 176.300 -0.258 0.000 1.285 108 R CA -0.849 55.129 56.100 -0.203 0.000 0.813 108 R CB -0.056 30.102 30.300 -0.237 0.000 1.582 108 R HN 0.228 nan 8.270 nan 0.000 0.441 109 E N 1.509 121.473 120.200 -0.394 0.000 2.408 109 E HA -0.046 4.304 4.350 0.000 0.000 0.259 109 E C 0.643 176.904 176.600 -0.565 0.000 1.110 109 E CA 0.026 56.106 56.400 -0.534 0.000 0.929 109 E CB 0.579 29.709 29.700 -0.949 0.000 0.971 109 E HN 0.340 nan 8.360 nan 0.000 0.438 110 E N 1.509 121.480 120.200 -0.382 0.000 2.072 110 E HA -0.139 4.211 4.350 0.000 0.000 0.191 110 E C 1.671 178.164 176.600 -0.179 0.000 0.985 110 E CA 0.858 57.133 56.400 -0.209 0.000 0.801 110 E CB -0.073 29.605 29.700 -0.036 0.000 0.750 110 E HN 0.649 nan 8.360 nan 0.000 0.452 111 F N -0.168 119.753 119.950 -0.048 0.000 2.546 111 F HA 0.080 4.607 4.527 0.000 0.000 0.298 111 F C 2.118 177.805 175.800 -0.189 0.000 1.120 111 F CA 0.497 58.479 58.000 -0.030 0.000 1.456 111 F CB -0.535 38.439 39.000 -0.044 0.000 1.088 111 F HN -0.163 nan 8.300 nan 0.000 0.572 112 R N 0.660 120.754 120.500 -0.677 0.000 2.200 112 R HA 0.148 4.488 4.340 0.000 0.000 0.208 112 R C 1.912 177.947 176.300 -0.442 0.000 1.033 112 R CA 0.284 55.898 56.100 -0.810 0.000 1.000 112 R CB -0.064 29.747 30.300 -0.816 0.000 0.906 112 R HN 0.242 nan 8.270 nan 0.000 0.462 113 R N -0.191 120.067 120.500 -0.403 0.000 2.339 113 R HA 0.009 4.349 4.340 0.000 0.000 0.199 113 R C -0.286 175.745 176.300 -0.447 0.000 1.018 113 R CA 0.490 56.336 56.100 -0.423 0.000 1.036 113 R CB 0.089 30.164 30.300 -0.375 0.000 0.899 113 R HN 0.235 nan 8.270 nan 0.000 0.473 114 H N -0.457 118.613 119.070 -0.001 0.000 2.646 114 H HA 0.311 4.867 4.556 0.000 0.000 0.328 114 H C -0.552 174.795 175.328 0.031 0.000 0.998 114 H CA -0.439 55.608 56.048 -0.001 0.000 1.225 114 H CB 1.953 31.681 29.762 -0.056 0.000 1.457 114 H HN -0.116 nan 8.280 nan 0.000 0.505 115 S N 2.281 118.033 115.700 0.088 0.000 2.503 115 S HA 0.193 4.663 4.470 0.000 0.000 0.301 115 S C 0.363 174.941 174.600 -0.037 0.000 1.087 115 S CA -0.614 57.608 58.200 0.037 0.000 1.042 115 S CB 1.103 64.348 63.200 0.076 0.000 1.043 115 S HN 0.501 nan 8.310 nan 0.000 0.489 116 Y N 1.104 121.450 120.300 0.076 0.000 2.420 116 Y HA 0.184 4.734 4.550 0.000 0.000 0.292 116 Y C 1.738 177.659 175.900 0.035 0.000 1.119 116 Y CA 0.585 58.717 58.100 0.054 0.000 1.229 116 Y CB -0.258 38.227 38.460 0.041 0.000 1.026 116 Y HN 0.530 nan 8.280 nan 0.000 0.554 117 L N -1.831 119.490 121.223 0.163 0.000 2.270 117 L HA -0.093 4.247 4.340 0.000 0.000 0.210 117 L C 2.259 179.165 176.870 0.060 0.000 1.104 117 L CA 0.667 55.562 54.840 0.092 0.000 0.804 117 L CB -0.452 41.638 42.059 0.053 0.000 0.937 117 L HN 0.008 nan 8.230 nan 0.000 0.450 118 S N 0.358 116.095 115.700 0.061 0.000 2.368 118 S HA -0.063 4.407 4.470 0.000 0.000 0.225 118 S C -0.462 174.160 174.600 0.038 0.000 1.030 118 S CA 1.254 59.479 58.200 0.042 0.000 0.999 118 S CB -0.903 62.330 63.200 0.056 0.000 0.844 118 S HN 0.322 nan 8.310 nan 0.000 0.459 119 P HA 0.079 nan 4.420 nan 0.000 0.233 119 P C 0.843 178.169 177.300 0.043 0.000 1.167 119 P CA 0.649 63.778 63.100 0.049 0.000 0.770 119 P CB -0.155 31.584 31.700 0.064 0.000 0.837 120 I N -6.005 114.592 120.570 0.045 0.000 4.154 120 I HA 0.424 4.594 4.170 0.000 0.000 0.334 120 I C 0.764 176.897 176.117 0.026 0.000 1.371 120 I CA -0.834 60.489 61.300 0.038 0.000 1.110 120 I CB -0.457 37.571 38.000 0.046 0.000 1.085 120 I HN -0.284 nan 8.210 nan 0.000 0.398 121 A N 0.793 123.622 122.820 0.015 0.000 2.271 121 A HA 0.629 4.949 4.320 0.000 0.000 0.288 121 A C 1.210 178.784 177.584 -0.016 0.000 1.094 121 A CA 0.154 52.189 52.037 -0.003 0.000 0.828 121 A CB 0.266 19.253 19.000 -0.021 0.000 1.091 121 A HN 0.270 nan 8.150 nan 0.000 0.493 122 T N 0.592 115.130 114.554 -0.026 0.000 2.735 122 T HA 0.261 4.611 4.350 0.000 0.000 0.256 122 T C 1.011 175.640 174.700 -0.118 0.000 1.042 122 T CA 1.357 63.429 62.100 -0.045 0.000 1.147 122 T CB -0.241 68.621 68.868 -0.010 0.000 0.865 122 T HN 1.060 nan 8.240 nan 0.000 0.421 123 G N 0.038 108.735 108.800 -0.171 0.000 2.574 123 G HA2 0.585 4.545 3.960 0.000 0.000 0.299 123 G HA3 0.585 4.545 3.960 0.000 0.000 0.299 123 G C -1.844 172.950 174.900 -0.177 0.000 1.298 123 G CA -0.514 44.446 45.100 -0.234 0.000 0.952 123 G HN 0.200 nan 8.290 nan 0.000 0.477 124 V N 1.025 120.845 119.914 -0.157 0.000 2.623 124 V HA 0.489 4.609 4.120 0.000 0.000 0.304 124 V C -0.609 175.415 176.094 -0.116 0.000 1.054 124 V CA -0.500 61.727 62.300 -0.122 0.000 0.882 124 V CB 1.598 33.390 31.823 -0.053 0.000 1.002 124 V HN 0.651 nan 8.190 nan 0.000 0.424 125 I N 4.759 125.247 120.570 -0.137 0.000 2.418 125 I HA 0.656 4.826 4.170 0.000 0.000 0.287 125 I C -0.877 175.197 176.117 -0.071 0.000 1.008 125 I CA -0.799 60.436 61.300 -0.107 0.000 1.104 125 I CB 2.066 39.985 38.000 -0.136 0.000 1.264 125 I HN 0.283 nan 8.210 nan 0.000 0.438 126 V N 4.651 124.569 119.914 0.006 0.000 2.686 126 V HA 0.646 4.766 4.120 0.000 0.000 0.306 126 V C 0.651 176.782 176.094 0.062 0.000 1.065 126 V CA -0.127 62.220 62.300 0.078 0.000 0.894 126 V CB 1.583 33.503 31.823 0.161 0.000 1.004 126 V HN 1.020 nan 8.190 nan 0.000 0.424 127 G N 3.991 112.829 108.800 0.065 0.000 2.157 127 G HA2 -0.201 3.759 3.960 0.000 0.000 0.248 127 G HA3 -0.201 3.759 3.960 0.000 0.000 0.248 127 G C 0.319 175.238 174.900 0.032 0.000 0.979 127 G CA 0.303 45.430 45.100 0.044 0.000 0.650 127 G HN 0.666 nan 8.290 nan 0.000 0.529 128 L N 0.753 121.993 121.223 0.029 0.000 2.728 128 L HA 0.457 4.797 4.340 0.000 0.000 0.235 128 L C 1.921 178.818 176.870 0.046 0.000 1.197 128 L CA 0.435 55.290 54.840 0.026 0.000 0.992 128 L CB -0.437 41.628 42.059 0.011 0.000 1.263 128 L HN 0.907 nan 8.230 nan 0.000 0.484 129 G N 1.012 109.852 108.800 0.067 0.000 2.547 129 G HA2 -0.391 3.569 3.960 0.000 0.000 0.271 129 G HA3 -0.391 3.569 3.960 0.000 0.000 0.271 129 G C 0.493 175.476 174.900 0.139 0.000 1.209 129 G CA 0.325 45.483 45.100 0.097 0.000 0.959 129 G HN 0.131 nan 8.290 nan 0.000 0.563 130 I N 1.136 121.787 120.570 0.134 0.000 2.928 130 I HA 0.077 4.247 4.170 0.000 0.000 0.266 130 I C 2.596 178.811 176.117 0.164 0.000 1.234 130 I CA 2.099 63.498 61.300 0.164 0.000 1.483 130 I CB -0.033 38.024 38.000 0.094 0.000 1.097 130 I HN 0.593 nan 8.210 nan 0.000 0.455 131 Q N -0.304 119.561 119.800 0.109 0.000 2.378 131 Q HA -0.061 4.279 4.340 0.000 0.000 0.205 131 Q C 2.134 178.183 176.000 0.082 0.000 0.954 131 Q CA 0.880 56.733 55.803 0.084 0.000 0.901 131 Q CB -0.141 28.628 28.738 0.052 0.000 0.981 131 Q HN 0.595 nan 8.270 nan 0.000 0.483 132 G N -0.210 108.633 108.800 0.073 0.000 2.442 132 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 132 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 132 G C 0.819 175.686 174.900 -0.056 0.000 1.141 132 G CA 0.700 45.789 45.100 -0.018 0.000 0.763 132 G HN 0.385 nan 8.290 nan 0.000 0.554 133 Y N 0.516 120.816 120.300 0.000 0.000 2.242 133 Y HA 0.038 4.588 4.550 0.000 0.000 0.291 133 Y C 2.767 178.664 175.900 -0.005 0.000 1.137 133 Y CA 0.878 58.973 58.100 -0.009 0.000 1.181 133 Y CB -0.166 38.283 38.460 -0.017 0.000 0.989 133 Y HN 0.081 nan 8.280 nan 0.000 0.527 134 L N -0.861 120.456 121.223 0.156 0.000 2.156 134 L HA -0.170 4.170 4.340 0.000 0.000 0.208 134 L C 1.927 178.836 176.870 0.064 0.000 1.095 134 L CA 0.907 55.801 54.840 0.090 0.000 0.770 134 L CB -0.546 41.553 42.059 0.066 0.000 0.914 134 L HN 0.258 nan 8.230 nan 0.000 0.439 135 L N -0.337 120.916 121.223 0.050 0.000 2.313 135 L HA -0.030 4.310 4.340 0.000 0.000 0.214 135 L C 2.784 179.681 176.870 0.045 0.000 1.119 135 L CA 0.625 55.488 54.840 0.038 0.000 0.809 135 L CB -0.555 41.514 42.059 0.017 0.000 0.933 135 L HN 0.199 nan 8.230 nan 0.000 0.449 136 A N 0.115 122.951 122.820 0.028 0.000 1.968 136 A HA -0.071 4.249 4.320 0.000 0.000 0.217 136 A C 2.215 179.860 177.584 0.101 0.000 1.169 136 A CA 0.996 53.053 52.037 0.033 0.000 0.638 136 A CB -0.428 18.555 19.000 -0.029 0.000 0.812 136 A HN 0.332 nan 8.150 nan 0.000 0.446 137 L N -1.181 120.094 121.223 0.085 0.000 2.141 137 L HA -0.099 4.241 4.340 0.000 0.000 0.209 137 L C 2.714 179.631 176.870 0.078 0.000 1.094 137 L CA 1.390 56.278 54.840 0.079 0.000 0.763 137 L CB -0.334 41.761 42.059 0.060 0.000 0.908 137 L HN 0.397 nan 8.230 nan 0.000 0.437 138 R N -0.909 119.642 120.500 0.084 0.000 2.115 138 R HA -0.224 4.116 4.340 0.000 0.000 0.230 138 R C 2.406 178.765 176.300 0.097 0.000 1.111 138 R CA 1.408 57.553 56.100 0.074 0.000 0.976 138 R CB -0.280 30.060 30.300 0.067 0.000 0.870 138 R HN 0.310 nan 8.270 nan 0.000 0.445 139 Y N 0.823 121.131 120.300 0.014 0.000 2.200 139 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 139 Y C 1.658 177.587 175.900 0.049 0.000 1.137 139 Y CA 1.574 59.686 58.100 0.020 0.000 1.163 139 Y CB -0.176 38.278 38.460 -0.011 0.000 0.988 139 Y HN 0.010 nan 8.280 nan 0.000 0.518 140 L N -0.105 121.129 121.223 0.018 0.000 2.201 140 L HA -0.132 4.208 4.340 0.000 0.000 0.212 140 L C 2.667 179.489 176.870 -0.081 0.000 1.105 140 L CA 0.991 55.800 54.840 -0.051 0.000 0.775 140 L CB -0.722 41.378 42.059 0.068 0.000 0.913 140 L HN 0.352 nan 8.230 nan 0.000 0.440 141 A N -0.496 122.294 122.820 -0.051 0.000 1.970 141 A HA -0.118 4.202 4.320 0.000 0.000 0.216 141 A C 2.123 179.664 177.584 -0.071 0.000 1.170 141 A CA 1.176 53.186 52.037 -0.045 0.000 0.645 141 A CB -0.121 18.868 19.000 -0.018 0.000 0.816 141 A HN 0.298 nan 8.150 nan 0.000 0.447 142 E N -1.241 118.900 120.200 -0.099 0.000 2.102 142 E HA 0.114 4.464 4.350 0.000 0.000 0.190 142 E C 0.906 177.419 176.600 -0.145 0.000 0.971 142 E CA 0.662 57.003 56.400 -0.097 0.000 0.821 142 E CB -0.104 29.560 29.700 -0.059 0.000 0.777 142 E HN 0.795 nan 8.360 nan 0.000 0.460 143 H N 0.000 118.836 119.070 -0.389 0.000 2.539 143 H HA 0.000 4.556 4.556 0.000 0.000 0.296 143 H CA 0.000 55.801 56.048 -0.411 0.000 1.023 143 H CB 0.000 29.268 29.762 -0.823 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496