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 1vsa_1_G DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGITID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVAQE 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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N 2.544 122.953 120.400 0.016 0.000 3.454 2 K HA 0.077 4.397 4.320 0.000 0.000 0.266 2 K C -0.730 175.880 176.600 0.016 0.000 0.593 2 K CA 0.034 56.331 56.287 0.015 0.000 0.925 2 K CB -0.886 31.620 32.500 0.011 0.000 0.907 2 K HN 0.463 nan 8.250 nan 0.000 0.400 3 V N 1.640 121.567 119.914 0.020 0.000 3.287 3 V HA -0.058 4.062 4.120 0.000 0.000 0.306 3 V C 0.695 176.798 176.094 0.015 0.000 1.103 3 V CA 0.129 62.441 62.300 0.019 0.000 1.159 3 V CB 0.491 32.330 31.823 0.026 0.000 1.036 3 V HN 0.251 nan 8.190 nan 0.000 0.487 4 I N 1.755 122.330 120.570 0.008 0.000 3.067 4 I HA 0.503 4.673 4.170 0.000 0.000 0.312 4 I C -0.559 175.555 176.117 -0.004 0.000 1.073 4 I CA -0.546 60.756 61.300 0.003 0.000 1.016 4 I CB 1.516 39.516 38.000 -0.000 0.000 1.227 4 I HN 0.191 nan 8.210 nan 0.000 0.456 5 L N 3.003 124.220 121.223 -0.011 0.000 2.346 5 L HA 0.423 4.763 4.340 0.000 0.000 0.274 5 L C 0.885 177.738 176.870 -0.028 0.000 1.007 5 L CA -0.394 54.431 54.840 -0.024 0.000 0.818 5 L CB 1.406 43.447 42.059 -0.029 0.000 1.284 5 L HN 0.656 nan 8.230 nan 0.000 0.424 6 L N 2.118 123.318 121.223 -0.039 0.000 1.937 6 L HA -0.215 4.125 4.340 0.000 0.000 0.213 6 L C 1.981 178.830 176.870 -0.034 0.000 1.077 6 L CA 2.215 57.033 54.840 -0.037 0.000 0.758 6 L CB 0.246 42.277 42.059 -0.048 0.000 0.888 6 L HN 0.951 nan 8.230 nan 0.000 0.433 7 E N -1.823 118.352 120.200 -0.041 0.000 2.717 7 E HA 0.182 4.532 4.350 0.000 0.000 0.204 7 E C -1.980 174.597 176.600 -0.037 0.000 0.911 7 E CA -0.359 56.020 56.400 -0.036 0.000 1.370 7 E CB -0.058 29.620 29.700 -0.035 0.000 1.315 7 E HN 0.338 nan 8.360 nan 0.000 0.643 8 P HA 0.364 nan 4.420 nan 0.000 0.333 8 P C 0.511 177.778 177.300 -0.055 0.000 1.370 8 P CA -0.032 63.038 63.100 -0.051 0.000 0.851 8 P CB 1.662 33.324 31.700 -0.064 0.000 2.082 9 L N -2.834 118.346 121.223 -0.071 0.000 8.576 9 L HA -0.105 4.235 4.340 0.000 0.000 0.053 9 L C 1.080 177.925 176.870 -0.042 0.000 1.381 9 L CA 0.856 55.654 54.840 -0.069 0.000 1.034 9 L CB -1.721 40.316 42.059 -0.038 0.000 3.185 9 L HN 0.260 nan 8.230 nan 0.000 1.326 10 E N -0.068 120.125 120.200 -0.013 0.000 2.107 10 E HA -0.017 4.333 4.350 0.000 0.000 0.191 10 E C 0.871 177.469 176.600 -0.004 0.000 0.982 10 E CA 1.552 57.954 56.400 0.003 0.000 0.809 10 E CB -0.023 29.686 29.700 0.014 0.000 0.756 10 E HN 0.511 nan 8.360 nan 0.000 0.459 11 N N -0.169 118.526 118.700 -0.009 0.000 3.192 11 N HA 0.053 4.793 4.740 0.000 0.000 0.177 11 N C -0.884 174.616 175.510 -0.016 0.000 1.460 11 N CA 0.252 53.296 53.050 -0.009 0.000 1.146 11 N CB 0.787 39.271 38.487 -0.005 0.000 1.095 11 N HN 0.002 nan 8.380 nan 0.000 0.559 12 L N -0.111 121.103 121.223 -0.015 0.000 2.420 12 L HA 0.612 4.952 4.340 0.000 0.000 0.260 12 L C 0.783 177.643 176.870 -0.016 0.000 1.508 12 L CA -0.740 54.089 54.840 -0.019 0.000 0.835 12 L CB 0.485 42.535 42.059 -0.016 0.000 1.018 12 L HN 0.238 nan 8.230 nan 0.000 0.520 13 G N 0.535 109.324 108.800 -0.018 0.000 2.537 13 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 13 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 13 G C 0.863 175.755 174.900 -0.015 0.000 1.111 13 G CA 0.937 46.029 45.100 -0.014 0.000 0.748 13 G HN 0.855 nan 8.290 nan 0.000 0.564 14 D N 0.009 120.398 120.400 -0.019 0.000 2.436 14 D HA -0.107 4.533 4.640 0.000 0.000 0.233 14 D C 1.437 177.730 176.300 -0.013 0.000 1.028 14 D CA 0.487 54.477 54.000 -0.018 0.000 0.988 14 D CB -0.289 40.498 40.800 -0.021 0.000 0.864 14 D HN 0.204 nan 8.370 nan 0.000 0.520 15 V N -0.652 119.256 119.914 -0.010 0.000 3.271 15 V HA 0.476 4.596 4.120 0.000 0.000 0.327 15 V C 1.093 177.184 176.094 -0.006 0.000 1.389 15 V CA 0.580 62.875 62.300 -0.007 0.000 1.156 15 V CB -0.554 31.266 31.823 -0.006 0.000 1.103 15 V HN 0.501 nan 8.190 nan 0.000 0.453 16 G N 0.948 109.744 108.800 -0.006 0.000 2.270 16 G HA2 -0.167 3.793 3.960 0.000 0.000 0.224 16 G HA3 -0.167 3.793 3.960 0.000 0.000 0.224 16 G C -0.181 174.718 174.900 -0.002 0.000 1.079 16 G CA -0.056 45.041 45.100 -0.004 0.000 0.807 16 G HN 0.486 nan 8.290 nan 0.000 0.492 17 Q N 0.240 120.038 119.800 -0.002 0.000 2.359 17 Q HA 0.306 4.646 4.340 0.000 0.000 0.249 17 Q C 0.483 176.486 176.000 0.005 0.000 1.181 17 Q CA 0.230 56.034 55.803 0.002 0.000 0.897 17 Q CB 1.124 29.863 28.738 0.001 0.000 1.424 17 Q HN 0.459 nan 8.270 nan 0.000 0.478 18 V N 3.199 123.117 119.914 0.006 0.000 2.277 18 V HA 0.195 4.315 4.120 0.000 0.000 0.269 18 V C 0.450 176.550 176.094 0.010 0.000 1.036 18 V CA -0.446 61.859 62.300 0.008 0.000 0.821 18 V CB 1.085 32.911 31.823 0.006 0.000 1.052 18 V HN 0.386 nan 8.190 nan 0.000 0.462 19 V N 2.588 122.511 119.914 0.015 0.000 2.727 19 V HA 0.297 4.417 4.120 0.000 0.000 0.336 19 V C 0.723 176.829 176.094 0.019 0.000 1.228 19 V CA -0.353 61.957 62.300 0.016 0.000 1.270 19 V CB -0.268 31.566 31.823 0.019 0.000 1.486 19 V HN 0.896 nan 8.190 nan 0.000 0.638 20 D N 0.110 120.520 120.400 0.016 0.000 3.041 20 D HA -0.193 4.447 4.640 0.000 0.000 0.214 20 D C 1.009 177.323 176.300 0.022 0.000 1.153 20 D CA 1.579 55.588 54.000 0.016 0.000 0.972 20 D CB -0.754 40.054 40.800 0.013 0.000 1.126 20 D HN 0.829 nan 8.370 nan 0.000 0.400 21 V N 0.098 120.030 119.914 0.029 0.000 2.864 21 V HA -0.195 3.925 4.120 0.000 0.000 0.275 21 V C 1.273 177.393 176.094 0.045 0.000 0.972 21 V CA 0.785 63.112 62.300 0.044 0.000 1.176 21 V CB -0.934 30.922 31.823 0.055 0.000 0.838 21 V HN 0.306 nan 8.190 nan 0.000 0.454 22 K N 6.547 126.968 120.400 0.036 0.000 2.174 22 K HA 0.193 4.513 4.320 0.000 0.000 0.247 22 K C -1.650 174.974 176.600 0.041 0.000 1.056 22 K CA -0.218 56.085 56.287 0.027 0.000 0.799 22 K CB -0.584 31.922 32.500 0.010 0.000 1.066 22 K HN 0.534 nan 8.250 nan 0.000 0.530 23 P HA 0.207 nan 4.420 nan 0.000 0.341 23 P C 0.660 177.979 177.300 0.031 0.000 1.368 23 P CA 0.654 63.779 63.100 0.042 0.000 0.835 23 P CB 0.069 31.785 31.700 0.027 0.000 2.010 24 G N -1.320 107.498 108.800 0.030 0.000 3.226 24 G HA2 -0.338 3.622 3.960 0.000 0.000 0.270 24 G HA3 -0.338 3.622 3.960 0.000 0.000 0.270 24 G C 0.775 175.737 174.900 0.103 0.000 1.592 24 G CA 0.421 45.522 45.100 0.002 0.000 1.055 24 G HN 0.352 nan 8.290 nan 0.000 0.582 25 Y N 0.867 121.221 120.300 0.091 0.000 1.667 25 Y HA -0.173 4.377 4.550 0.000 0.000 0.166 25 Y C 3.528 179.524 175.900 0.161 0.000 0.978 25 Y CA 3.777 61.979 58.100 0.171 0.000 0.822 25 Y CB -1.502 37.040 38.460 0.137 0.000 0.708 25 Y HN 1.113 nan 8.280 nan 0.000 0.620 26 A N 0.097 123.081 122.820 0.273 0.000 1.848 26 A HA -0.336 3.984 4.320 0.000 0.000 0.217 26 A C 2.149 179.786 177.584 0.088 0.000 1.220 26 A CA 3.034 55.131 52.037 0.100 0.000 0.645 26 A CB -1.031 18.000 19.000 0.053 0.000 0.842 26 A HN 0.548 nan 8.150 nan 0.000 0.451 27 R N 1.014 121.561 120.500 0.078 0.000 2.174 27 R HA -0.207 4.133 4.340 0.000 0.000 0.253 27 R C 1.118 177.461 176.300 0.071 0.000 1.165 27 R CA 1.916 58.050 56.100 0.057 0.000 0.984 27 R CB -0.802 29.526 30.300 0.047 0.000 0.873 27 R HN 0.899 nan 8.270 nan 0.000 0.456 28 N N -2.712 116.054 118.700 0.109 0.000 2.177 28 N HA 0.050 4.790 4.740 0.000 0.000 0.218 28 N C 0.354 175.998 175.510 0.223 0.000 1.182 28 N CA -0.091 53.034 53.050 0.124 0.000 0.882 28 N CB 0.327 38.870 38.487 0.093 0.000 1.052 28 N HN 0.322 nan 8.380 nan 0.000 0.519 29 Y N -0.222 120.114 120.300 0.060 0.000 2.956 29 Y HA 0.302 4.852 4.550 0.000 0.000 0.126 29 Y C 0.656 176.584 175.900 0.047 0.000 0.949 29 Y CA -0.263 57.875 58.100 0.063 0.000 1.887 29 Y CB -0.395 38.127 38.460 0.105 0.000 1.267 29 Y HN -0.131 nan 8.280 nan 0.000 0.224 30 L N 1.826 122.806 121.223 -0.406 0.000 2.189 30 L HA -0.200 4.140 4.340 0.000 0.000 0.214 30 L C 2.317 179.040 176.870 -0.245 0.000 1.097 30 L CA 1.666 56.193 54.840 -0.521 0.000 0.764 30 L CB -0.365 41.521 42.059 -0.287 0.000 0.900 30 L HN 0.498 nan 8.230 nan 0.000 0.436 31 L N 0.496 121.658 121.223 -0.101 0.000 2.121 31 L HA 0.039 4.379 4.340 0.000 0.000 0.200 31 L C -0.343 176.501 176.870 -0.044 0.000 1.077 31 L CA 1.536 56.343 54.840 -0.054 0.000 0.766 31 L CB -2.082 39.973 42.059 -0.007 0.000 0.931 31 L HN 0.069 nan 8.230 nan 0.000 0.452 32 P HA -0.215 nan 4.420 nan 0.000 0.219 32 P C 1.001 178.288 177.300 -0.021 0.000 1.151 32 P CA 2.193 65.295 63.100 0.003 0.000 0.850 32 P CB -0.062 31.664 31.700 0.043 0.000 0.784 33 R N -1.919 118.542 120.500 -0.065 0.000 2.237 33 R HA 0.376 4.716 4.340 0.000 0.000 0.195 33 R C 0.809 177.057 176.300 -0.087 0.000 0.956 33 R CA 0.669 56.721 56.100 -0.079 0.000 1.029 33 R CB -1.147 29.079 30.300 -0.123 0.000 0.972 33 R HN 0.027 nan 8.270 nan 0.000 0.493 34 G N 0.911 109.651 108.800 -0.101 0.000 3.277 34 G HA2 0.002 3.962 3.960 0.000 0.000 0.684 34 G HA3 0.002 3.962 3.960 0.000 0.000 0.684 34 G C -0.399 174.444 174.900 -0.096 0.000 0.923 34 G CA -0.091 44.960 45.100 -0.082 0.000 0.779 34 G HN 0.317 nan 8.290 nan 0.000 0.508 35 L N 0.819 121.986 121.223 -0.094 0.000 3.149 35 L HA 0.561 4.901 4.340 0.000 0.000 0.369 35 L C 0.348 177.169 176.870 -0.082 0.000 1.225 35 L CA 0.918 55.703 54.840 -0.092 0.000 0.991 35 L CB -0.629 41.357 42.059 -0.122 0.000 1.171 35 L HN 2.152 nan 8.230 nan 0.000 0.539 36 A N -0.544 122.239 122.820 -0.061 0.000 2.566 36 A HA 0.713 5.033 4.320 0.000 0.000 0.292 36 A C -0.275 177.292 177.584 -0.029 0.000 1.112 36 A CA -0.344 51.666 52.037 -0.046 0.000 0.707 36 A CB 1.862 20.836 19.000 -0.043 0.000 1.302 36 A HN -0.089 nan 8.150 nan 0.000 0.409 37 V N 3.288 123.190 119.914 -0.020 0.000 1.935 37 V HA -0.019 4.101 4.120 0.000 0.000 0.262 37 V C 1.484 177.574 176.094 -0.007 0.000 1.726 37 V CA 0.353 62.646 62.300 -0.013 0.000 1.656 37 V CB -2.036 29.781 31.823 -0.009 0.000 1.532 37 V HN 0.829 nan 8.190 nan 0.000 0.509 38 L N 2.414 123.632 121.223 -0.009 0.000 2.244 38 L HA -0.393 3.947 4.340 0.000 0.000 0.239 38 L C 1.932 178.804 176.870 0.002 0.000 1.131 38 L CA 3.056 57.894 54.840 -0.003 0.000 0.854 38 L CB -1.082 40.974 42.059 -0.005 0.000 0.951 38 L HN 0.715 nan 8.230 nan 0.000 0.449 39 A N -4.422 118.398 122.820 0.000 0.000 3.441 39 A HA -0.114 4.206 4.320 0.000 0.000 0.194 39 A C 0.904 178.489 177.584 0.001 0.000 1.631 39 A CA 0.382 52.421 52.037 0.002 0.000 2.058 39 A CB -1.569 17.434 19.000 0.006 0.000 0.374 39 A HN 0.336 nan 8.150 nan 0.000 0.567 40 T N 2.437 116.990 114.554 -0.001 0.000 2.591 40 T HA 0.100 4.450 4.350 0.000 0.000 0.245 40 T C 1.372 176.071 174.700 -0.002 0.000 1.031 40 T CA 1.222 63.321 62.100 -0.001 0.000 1.187 40 T CB 0.099 68.965 68.868 -0.003 0.000 1.014 40 T HN 0.534 nan 8.240 nan 0.000 0.488 41 E N 4.049 124.248 120.200 -0.001 0.000 2.021 41 E HA -0.037 4.313 4.350 0.000 0.000 0.189 41 E C 2.335 178.934 176.600 -0.002 0.000 0.980 41 E CA 0.972 57.372 56.400 -0.001 0.000 0.803 41 E CB -0.900 28.799 29.700 -0.000 0.000 0.766 41 E HN 0.649 nan 8.360 nan 0.000 0.449 42 S N 1.585 117.284 115.700 -0.002 0.000 2.440 42 S HA -0.090 4.380 4.470 0.000 0.000 0.238 42 S C 1.603 176.201 174.600 -0.003 0.000 1.010 42 S CA 1.136 59.335 58.200 -0.002 0.000 0.972 42 S CB -0.435 62.763 63.200 -0.002 0.000 0.774 42 S HN 0.349 nan 8.310 nan 0.000 0.501 43 N N 1.201 119.898 118.700 -0.004 0.000 2.446 43 N HA 0.070 4.810 4.740 0.000 0.000 0.179 43 N C 1.715 177.222 175.510 -0.005 0.000 1.054 43 N CA 0.163 53.210 53.050 -0.005 0.000 0.905 43 N CB -0.063 38.420 38.487 -0.006 0.000 0.973 43 N HN 0.266 nan 8.380 nan 0.000 0.448 44 L N 1.584 122.804 121.223 -0.004 0.000 2.156 44 L HA -0.001 4.339 4.340 0.000 0.000 0.208 44 L C 1.751 178.619 176.870 -0.004 0.000 1.095 44 L CA 1.711 56.548 54.840 -0.004 0.000 0.770 44 L CB -0.492 41.565 42.059 -0.003 0.000 0.914 44 L HN -0.007 nan 8.230 nan 0.000 0.439 45 K N 0.855 121.253 120.400 -0.004 0.000 2.063 45 K HA -0.088 4.232 4.320 0.000 0.000 0.208 45 K C 1.980 178.578 176.600 -0.004 0.000 1.048 45 K CA 1.594 57.879 56.287 -0.004 0.000 0.928 45 K CB -0.281 32.217 32.500 -0.003 0.000 0.713 45 K HN 0.501 nan 8.250 nan 0.000 0.442 46 A N 1.139 123.956 122.820 -0.005 0.000 2.209 46 A HA -0.061 4.259 4.320 0.000 0.000 0.212 46 A C 1.926 179.506 177.584 -0.006 0.000 1.158 46 A CA 0.752 52.786 52.037 -0.006 0.000 0.742 46 A CB -0.309 18.687 19.000 -0.006 0.000 0.790 46 A HN 0.288 nan 8.150 nan 0.000 0.472 47 L N -2.902 118.318 121.223 -0.006 0.000 2.298 47 L HA 0.326 4.666 4.340 0.000 0.000 0.209 47 L C 1.424 178.290 176.870 -0.006 0.000 1.084 47 L CA 1.795 56.631 54.840 -0.007 0.000 0.816 47 L CB -0.613 41.441 42.059 -0.007 0.000 0.967 47 L HN 0.233 nan 8.230 nan 0.000 0.460 48 E N -0.040 120.157 120.200 -0.005 0.000 2.394 48 E HA 0.338 4.688 4.350 0.000 0.000 0.191 48 E C 1.433 178.031 176.600 -0.005 0.000 1.044 48 E CA 0.420 56.818 56.400 -0.005 0.000 0.939 48 E CB 0.268 29.965 29.700 -0.004 0.000 1.089 48 E HN 0.608 nan 8.360 nan 0.000 0.456 49 A N 0.548 123.365 122.820 -0.005 0.000 2.167 49 A HA 0.041 4.361 4.320 0.000 0.000 0.208 49 A C 1.919 179.500 177.584 -0.006 0.000 1.198 49 A CA -0.064 51.970 52.037 -0.005 0.000 0.863 49 A CB 0.095 19.093 19.000 -0.005 0.000 0.904 49 A HN 0.233 nan 8.150 nan 0.000 0.484 50 R N -0.202 120.294 120.500 -0.006 0.000 2.156 50 R HA 0.299 4.639 4.340 0.000 0.000 0.207 50 R C 1.463 177.759 176.300 -0.007 0.000 1.040 50 R CA 0.781 56.877 56.100 -0.007 0.000 1.013 50 R CB -0.617 29.679 30.300 -0.007 0.000 0.931 50 R HN 0.333 nan 8.270 nan 0.000 0.465 51 I N 1.341 121.907 120.570 -0.006 0.000 2.248 51 I HA -0.250 3.920 4.170 0.000 0.000 0.248 51 I C 2.191 178.305 176.117 -0.006 0.000 1.107 51 I CA 1.275 62.572 61.300 -0.006 0.000 1.373 51 I CB -0.211 37.786 38.000 -0.005 0.000 1.055 51 I HN 0.159 nan 8.210 nan 0.000 0.418 52 R N 0.851 121.348 120.500 -0.005 0.000 2.057 52 R HA 0.103 4.443 4.340 0.000 0.000 0.224 52 R C 2.397 178.693 176.300 -0.006 0.000 1.136 52 R CA 1.292 57.389 56.100 -0.005 0.000 0.968 52 R CB -1.194 29.103 30.300 -0.005 0.000 0.863 52 R HN 0.298 nan 8.270 nan 0.000 0.433 53 A N 1.729 124.545 122.820 -0.006 0.000 2.054 53 A HA -0.278 4.042 4.320 0.000 0.000 0.223 53 A C 2.144 179.724 177.584 -0.008 0.000 1.169 53 A CA 1.984 54.017 52.037 -0.007 0.000 0.655 53 A CB -0.553 18.443 19.000 -0.007 0.000 0.812 53 A HN 0.480 nan 8.150 nan 0.000 0.462 54 Q N -1.170 118.626 119.800 -0.007 0.000 2.163 54 Q HA 0.057 4.397 4.340 0.000 0.000 0.198 54 Q C 2.208 178.203 176.000 -0.008 0.000 0.954 54 Q CA 1.032 56.830 55.803 -0.008 0.000 0.851 54 Q CB -0.236 28.498 28.738 -0.007 0.000 0.928 54 Q HN 0.605 nan 8.270 nan 0.000 0.459 55 A N 2.220 125.035 122.820 -0.007 0.000 1.873 55 A HA -0.222 4.098 4.320 0.000 0.000 0.215 55 A C 2.022 179.601 177.584 -0.009 0.000 1.186 55 A CA 1.735 53.767 52.037 -0.007 0.000 0.616 55 A CB -0.467 18.530 19.000 -0.006 0.000 0.823 55 A HN 0.522 nan 8.150 nan 0.000 0.442 56 K N -0.812 119.583 120.400 -0.009 0.000 1.991 56 K HA -0.182 4.138 4.320 0.000 0.000 0.212 56 K C 1.857 178.450 176.600 -0.012 0.000 1.049 56 K CA 1.637 57.918 56.287 -0.010 0.000 0.932 56 K CB -0.369 32.126 32.500 -0.008 0.000 0.717 56 K HN 0.140 nan 8.250 nan 0.000 0.441 57 R N 1.139 121.631 120.500 -0.012 0.000 2.189 57 R HA 0.031 4.371 4.340 0.000 0.000 0.223 57 R C 2.297 178.586 176.300 -0.019 0.000 1.092 57 R CA 0.918 57.009 56.100 -0.015 0.000 0.989 57 R CB -0.867 29.425 30.300 -0.013 0.000 0.876 57 R HN 0.438 nan 8.270 nan 0.000 0.457 58 L N -0.370 120.844 121.223 -0.016 0.000 2.079 58 L HA -0.154 4.186 4.340 0.000 0.000 0.210 58 L C 1.916 178.772 176.870 -0.025 0.000 1.081 58 L CA 1.966 56.796 54.840 -0.017 0.000 0.752 58 L CB -0.270 41.783 42.059 -0.011 0.000 0.896 58 L HN 0.218 nan 8.230 nan 0.000 0.433 59 A N -0.918 121.888 122.820 -0.024 0.000 1.975 59 A HA -0.062 4.258 4.320 0.000 0.000 0.215 59 A C 1.998 179.557 177.584 -0.041 0.000 1.170 59 A CA 0.746 52.765 52.037 -0.030 0.000 0.656 59 A CB -0.368 18.620 19.000 -0.020 0.000 0.821 59 A HN 0.498 nan 8.150 nan 0.000 0.449 60 E N 0.088 120.267 120.200 -0.034 0.000 2.510 60 E HA -0.174 4.176 4.350 0.000 0.000 0.202 60 E C 1.744 178.313 176.600 -0.052 0.000 1.072 60 E CA 1.154 57.532 56.400 -0.037 0.000 0.883 60 E CB -0.053 29.632 29.700 -0.026 0.000 0.818 60 E HN 0.877 nan 8.360 nan 0.000 0.548 61 R N -0.528 119.932 120.500 -0.067 0.000 2.342 61 R HA 0.163 4.503 4.340 0.000 0.000 0.179 61 R C 2.044 178.237 176.300 -0.179 0.000 0.989 61 R CA -0.179 55.865 56.100 -0.092 0.000 1.125 61 R CB -0.460 29.805 30.300 -0.057 0.000 1.211 61 R HN -0.179 nan 8.270 nan 0.000 0.568 62 K N 1.613 121.923 120.400 -0.151 0.000 2.439 62 K HA 0.155 4.475 4.320 0.000 0.000 0.197 62 K C 1.247 177.698 176.600 -0.248 0.000 1.041 62 K CA 1.366 57.529 56.287 -0.207 0.000 0.970 62 K CB 0.182 32.659 32.500 -0.039 0.000 0.773 62 K HN 0.383 nan 8.250 nan 0.000 0.479 63 A N -0.962 121.760 122.820 -0.164 0.000 2.312 63 A HA 0.223 4.543 4.320 0.000 0.000 0.215 63 A C 1.701 179.226 177.584 -0.100 0.000 1.256 63 A CA 0.141 52.115 52.037 -0.105 0.000 0.966 63 A CB -0.066 18.906 19.000 -0.047 0.000 1.053 63 A HN 0.257 nan 8.150 nan 0.000 0.510 64 E N 0.901 121.034 120.200 -0.112 0.000 2.110 64 E HA -0.072 4.278 4.350 0.000 0.000 0.193 64 E C 2.020 178.570 176.600 -0.083 0.000 0.988 64 E CA 1.482 57.834 56.400 -0.079 0.000 0.804 64 E CB -0.289 29.371 29.700 -0.067 0.000 0.745 64 E HN 0.523 nan 8.360 nan 0.000 0.458 65 A N 0.889 123.610 122.820 -0.166 0.000 1.940 65 A HA -0.215 4.105 4.320 0.000 0.000 0.219 65 A C 1.985 179.571 177.584 0.004 0.000 1.176 65 A CA 1.662 53.635 52.037 -0.107 0.000 0.631 65 A CB -0.534 18.268 19.000 -0.329 0.000 0.814 65 A HN 0.169 nan 8.150 nan 0.000 0.446 66 E N -0.406 119.784 120.200 -0.017 0.000 2.153 66 E HA -0.185 4.165 4.350 0.000 0.000 0.194 66 E C 2.026 178.638 176.600 0.021 0.000 0.988 66 E CA 0.846 57.270 56.400 0.040 0.000 0.811 66 E CB -0.370 29.349 29.700 0.031 0.000 0.746 66 E HN 0.674 nan 8.360 nan 0.000 0.466 67 R N 0.311 120.810 120.500 -0.002 0.000 2.249 67 R HA -0.097 4.243 4.340 0.000 0.000 0.230 67 R C 1.956 178.258 176.300 0.004 0.000 1.121 67 R CA 0.775 56.873 56.100 -0.002 0.000 0.997 67 R CB 0.066 30.359 30.300 -0.012 0.000 0.867 67 R HN 0.171 nan 8.270 nan 0.000 0.465 68 L N -1.071 120.161 121.223 0.015 0.000 2.445 68 L HA 0.097 4.437 4.340 0.000 0.000 0.207 68 L C 1.858 178.744 176.870 0.026 0.000 1.053 68 L CA 0.190 55.039 54.840 0.016 0.000 0.841 68 L CB -0.155 41.918 42.059 0.024 0.000 1.074 68 L HN -0.019 nan 8.230 nan 0.000 0.479 69 K N 0.552 120.991 120.400 0.064 0.000 2.743 69 K HA -0.112 4.208 4.320 0.000 0.000 0.219 69 K C 1.087 177.713 176.600 0.043 0.000 1.003 69 K CA 0.597 56.929 56.287 0.074 0.000 1.156 69 K CB 0.300 32.879 32.500 0.131 0.000 0.932 69 K HN 0.160 nan 8.250 nan 0.000 0.490 70 E N -0.581 119.634 120.200 0.026 0.000 2.662 70 E HA -0.004 4.346 4.350 0.000 0.000 0.205 70 E C 1.035 177.640 176.600 0.008 0.000 1.003 70 E CA 0.150 56.560 56.400 0.017 0.000 1.685 70 E CB -0.109 29.602 29.700 0.018 0.000 2.386 70 E HN 0.272 nan 8.360 nan 0.000 1.092 71 I N 1.286 121.859 120.570 0.005 0.000 2.716 71 I HA 0.018 4.188 4.170 0.000 0.000 0.259 71 I C 2.022 178.136 176.117 -0.005 0.000 1.172 71 I CA 0.791 62.092 61.300 0.001 0.000 1.478 71 I CB 0.063 38.063 38.000 -0.001 0.000 1.104 71 I HN 0.051 nan 8.210 nan 0.000 0.439 72 L N -0.767 120.448 121.223 -0.014 0.000 2.130 72 L HA -0.006 4.334 4.340 0.000 0.000 0.200 72 L C 2.406 179.259 176.870 -0.028 0.000 1.075 72 L CA 0.527 55.347 54.840 -0.035 0.000 0.768 72 L CB -0.909 41.109 42.059 -0.069 0.000 0.933 72 L HN 0.072 nan 8.230 nan 0.000 0.451 73 E N 1.451 121.639 120.200 -0.019 0.000 2.113 73 E HA -0.259 4.091 4.350 0.000 0.000 0.210 73 E C 1.216 177.811 176.600 -0.009 0.000 1.040 73 E CA 1.696 58.088 56.400 -0.014 0.000 0.847 73 E CB -0.802 28.897 29.700 -0.002 0.000 0.755 73 E HN 0.614 nan 8.360 nan 0.000 0.459 74 N N 1.239 119.937 118.700 -0.003 0.000 2.738 74 N HA -0.112 4.628 4.740 0.000 0.000 0.220 74 N C 0.355 175.868 175.510 0.005 0.000 1.546 74 N CA 0.429 53.480 53.050 0.001 0.000 0.924 74 N CB -0.392 38.096 38.487 0.003 0.000 1.271 74 N HN 0.171 nan 8.380 nan 0.000 0.504 75 L N -1.498 119.727 121.223 0.003 0.000 3.349 75 L HA 0.146 4.486 4.340 0.000 0.000 0.265 75 L C -1.606 175.269 176.870 0.009 0.000 0.964 75 L CA -0.259 54.590 54.840 0.015 0.000 1.103 75 L CB 1.412 43.492 42.059 0.034 0.000 1.838 75 L HN -0.098 nan 8.230 nan 0.000 0.527 76 T N 4.616 119.180 114.554 0.018 0.000 2.945 76 T HA 0.527 4.877 4.350 0.000 0.000 0.286 76 T C -0.812 173.912 174.700 0.040 0.000 1.025 76 T CA -0.490 61.615 62.100 0.009 0.000 1.039 76 T CB 1.801 70.671 68.868 0.003 0.000 1.068 76 T HN 0.481 nan 8.240 nan 0.000 0.497 77 L N 2.877 124.113 121.223 0.021 0.000 2.399 77 L HA 0.794 5.134 4.340 0.000 0.000 0.265 77 L C -0.394 176.506 176.870 0.049 0.000 1.089 77 L CA -0.117 54.751 54.840 0.046 0.000 0.802 77 L CB 1.114 43.168 42.059 -0.008 0.000 1.180 77 L HN 0.994 nan 8.230 nan 0.000 0.454 78 T N 2.219 116.813 114.554 0.067 0.000 3.159 78 T HA 0.622 4.972 4.350 0.000 0.000 0.343 78 T C -0.797 173.937 174.700 0.057 0.000 1.364 78 T CA -0.630 61.502 62.100 0.053 0.000 1.102 78 T CB 1.138 70.032 68.868 0.044 0.000 1.263 78 T HN 0.516 nan 8.240 nan 0.000 0.477 79 I N 2.423 123.021 120.570 0.047 0.000 2.827 79 I HA 0.484 4.654 4.170 0.000 0.000 0.298 79 I C -2.419 173.722 176.117 0.039 0.000 1.235 79 I CA -2.927 58.398 61.300 0.043 0.000 1.021 79 I CB 3.342 41.365 38.000 0.038 0.000 1.259 79 I HN 0.494 nan 8.210 nan 0.000 0.427 80 P HA -0.005 nan 4.420 nan 0.000 0.267 80 P C -0.400 176.936 177.300 0.059 0.000 1.195 80 P CA 0.324 63.451 63.100 0.045 0.000 0.773 80 P CB 0.937 32.662 31.700 0.041 0.000 0.837 81 V N -0.618 119.351 119.914 0.092 0.000 6.787 81 V HA 0.630 4.750 4.120 0.000 0.000 0.273 81 V C 0.426 176.678 176.094 0.262 0.000 1.603 81 V CA -0.123 62.268 62.300 0.152 0.000 0.766 81 V CB 0.986 32.879 31.823 0.117 0.000 1.779 81 V HN 0.722 nan 8.190 nan 0.000 0.363 82 R N -0.638 119.985 120.500 0.206 0.000 4.026 82 R HA 0.464 4.804 4.340 0.000 0.000 0.098 82 R C -0.138 176.162 176.300 -0.000 0.000 0.670 82 R CA 0.001 56.145 56.100 0.073 0.000 0.395 82 R CB -0.213 30.029 30.300 -0.095 0.000 1.385 82 R HN 2.247 nan 8.270 nan 0.000 0.327 83 A N 0.706 123.472 122.820 -0.089 0.000 2.290 83 A HA -0.051 4.269 4.320 0.000 0.000 0.313 83 A C 0.667 178.241 177.584 -0.015 0.000 0.837 83 A CA 1.442 53.443 52.037 -0.060 0.000 1.319 83 A CB -0.709 18.283 19.000 -0.014 0.000 0.671 83 A HN 0.671 nan 8.150 nan 0.000 0.303 84 G N 2.355 111.138 108.800 -0.027 0.000 3.458 84 G HA2 0.439 4.399 3.960 0.000 0.000 0.256 84 G HA3 0.439 4.399 3.960 0.000 0.000 0.256 84 G C 0.367 175.261 174.900 -0.009 0.000 0.938 84 G CA 0.385 45.477 45.100 -0.013 0.000 1.890 84 G HN 0.879 nan 8.290 nan 0.000 0.639 85 E N -0.475 119.723 120.200 -0.003 0.000 2.645 85 E HA 0.283 4.633 4.350 0.000 0.000 0.198 85 E C 1.256 177.856 176.600 0.000 0.000 1.091 85 E CA 0.339 56.738 56.400 -0.002 0.000 1.096 85 E CB 0.731 30.430 29.700 -0.001 0.000 2.013 85 E HN 0.157 nan 8.360 nan 0.000 0.537 86 T N -0.968 113.588 114.554 0.004 0.000 3.669 86 T HA 0.079 4.429 4.350 0.000 0.000 0.294 86 T C -0.420 174.282 174.700 0.005 0.000 0.884 86 T CA 0.297 62.397 62.100 0.000 0.000 0.815 86 T CB 0.063 68.924 68.868 -0.011 0.000 1.215 86 T HN 0.196 nan 8.240 nan 0.000 0.815 87 K N 0.496 120.906 120.400 0.016 0.000 2.479 87 K HA 0.875 5.195 4.320 0.000 0.000 0.284 87 K C -0.216 176.420 176.600 0.060 0.000 0.968 87 K CA -0.762 55.542 56.287 0.028 0.000 1.226 87 K CB 1.124 33.637 32.500 0.022 0.000 3.370 87 K HN 0.268 nan 8.250 nan 0.000 1.103 88 I N -1.356 119.266 120.570 0.086 0.000 2.298 88 I HA 0.034 4.204 4.170 0.000 0.000 0.315 88 I C -0.762 175.500 176.117 0.242 0.000 2.427 88 I CA -0.915 60.493 61.300 0.180 0.000 0.946 88 I CB 0.920 39.051 38.000 0.218 0.000 1.762 88 I HN 0.718 nan 8.210 nan 0.000 0.688 89 Y N 1.372 121.673 120.300 0.002 0.000 2.420 89 Y HA 0.508 5.058 4.550 0.000 0.000 0.292 89 Y C 1.186 177.088 175.900 0.003 0.000 1.119 89 Y CA 0.531 58.632 58.100 0.002 0.000 1.229 89 Y CB -1.612 36.849 38.460 0.002 0.000 1.026 89 Y HN 0.418 nan 8.280 nan 0.000 0.554 90 G N 0.434 109.098 108.800 -0.227 0.000 2.624 90 G HA2 0.436 4.396 3.960 0.000 0.000 0.217 90 G HA3 0.436 4.396 3.960 0.000 0.000 0.217 90 G C -0.750 174.099 174.900 -0.085 0.000 1.506 90 G CA 0.252 45.204 45.100 -0.247 0.000 1.072 90 G HN 0.814 nan 8.290 nan 0.000 0.568 91 S N -1.882 113.774 115.700 -0.073 0.000 2.708 91 S HA 0.315 4.785 4.470 0.000 0.000 0.262 91 S C -0.544 174.039 174.600 -0.028 0.000 0.611 91 S CA -0.204 57.978 58.200 -0.031 0.000 0.698 91 S CB -1.093 62.098 63.200 -0.016 0.000 1.138 91 S HN 2.072 nan 8.310 nan 0.000 0.545 92 V N -0.869 119.032 119.914 -0.022 0.000 3.536 92 V HA 0.973 5.093 4.120 0.000 0.000 0.314 92 V C 0.299 176.392 176.094 -0.001 0.000 1.591 92 V CA 0.194 62.486 62.300 -0.014 0.000 0.938 92 V CB 0.632 32.440 31.823 -0.025 0.000 1.039 92 V HN 1.777 nan 8.190 nan 0.000 0.483 93 T N -4.016 110.538 114.554 0.000 0.000 2.485 93 T HA 0.502 4.852 4.350 0.000 0.000 0.216 93 T C 1.631 176.335 174.700 0.007 0.000 1.782 93 T CA 0.753 62.858 62.100 0.009 0.000 0.957 93 T CB -0.271 68.610 68.868 0.021 0.000 2.269 93 T HN 2.233 nan 8.240 nan 0.000 0.383 94 A N 2.176 125.005 122.820 0.015 0.000 1.861 94 A HA -0.395 3.925 4.320 0.000 0.000 0.248 94 A C 2.034 179.620 177.584 0.003 0.000 2.075 94 A CA 4.012 56.058 52.037 0.015 0.000 0.818 94 A CB -1.665 17.353 19.000 0.030 0.000 0.844 94 A HN 0.801 nan 8.150 nan 0.000 0.498 95 K N 0.465 120.867 120.400 0.004 0.000 2.089 95 K HA -0.169 4.151 4.320 0.000 0.000 0.210 95 K C 1.445 178.041 176.600 -0.007 0.000 1.048 95 K CA 1.827 58.114 56.287 -0.001 0.000 0.926 95 K CB -0.728 31.771 32.500 -0.001 0.000 0.714 95 K HN 0.757 nan 8.250 nan 0.000 0.448 96 D N 0.428 120.823 120.400 -0.007 0.000 2.309 96 D HA -0.112 4.528 4.640 0.000 0.000 0.212 96 D C 1.602 177.897 176.300 -0.009 0.000 0.968 96 D CA 0.851 54.847 54.000 -0.008 0.000 0.882 96 D CB -0.024 40.771 40.800 -0.009 0.000 0.918 96 D HN 0.260 nan 8.370 nan 0.000 0.503 97 I N -0.137 120.423 120.570 -0.018 0.000 2.867 97 I HA 0.063 4.233 4.170 0.000 0.000 0.265 97 I C 2.054 178.132 176.117 -0.064 0.000 1.162 97 I CA 0.697 61.973 61.300 -0.040 0.000 1.471 97 I CB -0.711 37.258 38.000 -0.052 0.000 1.123 97 I HN -0.207 nan 8.210 nan 0.000 0.440 98 A N 1.024 123.816 122.820 -0.047 0.000 2.125 98 A HA -0.166 4.154 4.320 0.000 0.000 0.219 98 A C 1.932 179.495 177.584 -0.034 0.000 1.156 98 A CA 1.573 53.582 52.037 -0.047 0.000 0.671 98 A CB -0.536 18.449 19.000 -0.025 0.000 0.794 98 A HN 0.515 nan 8.150 nan 0.000 0.459 99 E N -0.099 120.089 120.200 -0.020 0.000 2.076 99 E HA 0.095 4.445 4.350 0.000 0.000 0.190 99 E C 2.326 178.936 176.600 0.016 0.000 0.979 99 E CA 1.148 57.548 56.400 -0.000 0.000 0.807 99 E CB -0.562 29.140 29.700 0.004 0.000 0.761 99 E HN 0.509 nan 8.360 nan 0.000 0.454 100 A N 1.127 123.951 122.820 0.007 0.000 1.884 100 A HA -0.224 4.096 4.320 0.000 0.000 0.219 100 A C 2.041 179.657 177.584 0.053 0.000 1.197 100 A CA 1.413 53.487 52.037 0.063 0.000 0.637 100 A CB -0.763 18.227 19.000 -0.016 0.000 0.827 100 A HN 0.206 nan 8.150 nan 0.000 0.450 101 L N 0.008 121.141 121.223 -0.151 0.000 1.994 101 L HA -0.104 4.236 4.340 0.000 0.000 0.208 101 L C 2.608 179.477 176.870 -0.000 0.000 1.071 101 L CA 2.354 57.105 54.840 -0.147 0.000 0.745 101 L CB -1.574 40.389 42.059 -0.161 0.000 0.892 101 L HN 0.376 nan 8.230 nan 0.000 0.431 102 S N -0.315 115.383 115.700 -0.002 0.000 2.537 102 S HA -0.138 4.332 4.470 0.000 0.000 0.240 102 S C 1.449 176.067 174.600 0.030 0.000 0.981 102 S CA 1.249 59.456 58.200 0.012 0.000 0.948 102 S CB -0.120 63.082 63.200 0.003 0.000 0.759 102 S HN 0.544 nan 8.310 nan 0.000 0.531 103 R N -0.162 120.373 120.500 0.057 0.000 2.834 103 R HA 0.225 4.565 4.340 0.000 0.000 0.129 103 R C 1.346 177.689 176.300 0.071 0.000 0.870 103 R CA 0.188 56.320 56.100 0.053 0.000 1.989 103 R CB -0.637 29.684 30.300 0.035 0.000 1.647 103 R HN 0.217 nan 8.270 nan 0.000 0.512 104 Q N -0.254 119.628 119.800 0.137 0.000 2.389 104 Q HA 0.044 4.384 4.340 0.000 0.000 0.204 104 Q C 0.427 176.430 176.000 0.006 0.000 0.944 104 Q CA 1.495 57.361 55.803 0.105 0.000 0.908 104 Q CB 0.168 29.011 28.738 0.175 0.000 1.002 104 Q HN 0.622 nan 8.270 nan 0.000 0.493 105 H N -2.339 116.725 119.070 -0.010 0.000 2.735 105 H HA 0.347 4.903 4.556 0.000 0.000 0.250 105 H C 0.399 175.721 175.328 -0.010 0.000 0.948 105 H CA 0.600 56.640 56.048 -0.012 0.000 1.137 105 H CB 1.428 31.180 29.762 -0.017 0.000 1.440 105 H HN 0.206 nan 8.280 nan 0.000 0.444 106 G N 0.777 109.653 108.800 0.127 0.000 2.580 106 G HA2 -0.100 3.860 3.960 0.000 0.000 0.204 106 G HA3 -0.100 3.860 3.960 0.000 0.000 0.204 106 G C -0.331 174.594 174.900 0.041 0.000 1.107 106 G CA 0.019 45.155 45.100 0.061 0.000 0.881 106 G HN 0.437 nan 8.290 nan 0.000 0.497 107 I N 0.323 120.910 120.570 0.028 0.000 2.772 107 I HA 0.233 4.403 4.170 0.000 0.000 0.280 107 I C -0.251 175.853 176.117 -0.022 0.000 1.623 107 I CA -0.428 60.872 61.300 0.001 0.000 1.119 107 I CB 0.848 38.845 38.000 -0.005 0.000 1.545 107 I HN 0.107 nan 8.210 nan 0.000 0.419 108 T N 7.202 121.745 114.554 -0.017 0.000 2.918 108 T HA 0.418 4.768 4.350 0.000 0.000 0.302 108 T C 0.525 175.205 174.700 -0.032 0.000 1.045 108 T CA -0.149 61.937 62.100 -0.024 0.000 1.114 108 T CB 0.716 69.577 68.868 -0.011 0.000 0.965 108 T HN 0.497 nan 8.240 nan 0.000 0.540 109 I N -0.564 119.982 120.570 -0.040 0.000 3.869 109 I HA 0.565 4.735 4.170 0.000 0.000 0.260 109 I C -0.238 175.875 176.117 -0.008 0.000 1.160 109 I CA -1.202 60.075 61.300 -0.039 0.000 1.248 109 I CB 1.041 38.991 38.000 -0.083 0.000 1.393 109 I HN 0.453 nan 8.210 nan 0.000 0.473 110 D N 1.824 122.233 120.400 0.015 0.000 2.683 110 D HA 0.367 5.007 4.640 0.000 0.000 0.309 110 D C -2.209 174.164 176.300 0.122 0.000 1.238 110 D CA -1.445 52.594 54.000 0.064 0.000 0.936 110 D CB 0.476 41.329 40.800 0.089 0.000 1.001 110 D HN 0.191 nan 8.370 nan 0.000 0.505 111 P HA 0.009 nan 4.420 nan 0.000 0.248 111 P C -0.058 177.322 177.300 0.133 0.000 1.553 111 P CA 0.423 63.589 63.100 0.109 0.000 0.901 111 P CB 0.166 31.891 31.700 0.042 0.000 1.816 112 K N -0.743 119.756 120.400 0.166 0.000 2.606 112 K HA 0.191 4.511 4.320 0.000 0.000 0.199 112 K C 1.215 177.808 176.600 -0.012 0.000 1.403 112 K CA 0.243 56.573 56.287 0.072 0.000 1.011 112 K CB -0.056 32.469 32.500 0.042 0.000 1.623 112 K HN -0.050 nan 8.250 nan 0.000 0.512 113 R N 2.289 122.760 120.500 -0.049 0.000 2.500 113 R HA 0.030 4.370 4.340 0.000 0.000 0.212 113 R C 0.076 175.672 176.300 -1.174 0.000 1.330 113 R CA 0.073 55.936 56.100 -0.396 0.000 1.262 113 R CB -1.206 28.935 30.300 -0.264 0.000 0.998 113 R HN 0.072 nan 8.270 nan 0.000 0.484 114 L N -2.760 118.158 121.223 -0.508 0.000 2.506 114 L HA 0.391 4.731 4.340 0.000 0.000 0.199 114 L C 1.014 177.774 176.870 -0.184 0.000 1.178 114 L CA 0.127 54.853 54.840 -0.190 0.000 0.868 114 L CB 0.035 42.245 42.059 0.253 0.000 1.451 114 L HN -0.125 nan 8.230 nan 0.000 0.526 115 A N -0.936 121.903 122.820 0.032 0.000 2.674 115 A HA 0.476 4.796 4.320 0.000 0.000 0.274 115 A C 0.030 177.636 177.584 0.038 0.000 1.065 115 A CA -0.183 51.855 52.037 0.003 0.000 0.978 115 A CB -0.375 18.632 19.000 0.012 0.000 1.242 115 A HN 0.610 nan 8.150 nan 0.000 0.583 116 L N 1.172 122.433 121.223 0.063 0.000 2.395 116 L HA 0.634 4.974 4.340 0.000 0.000 0.269 116 L C 0.607 177.500 176.870 0.038 0.000 1.133 116 L CA 1.179 56.055 54.840 0.059 0.000 0.812 116 L CB 0.773 42.875 42.059 0.071 0.000 1.125 116 L HN 0.475 nan 8.230 nan 0.000 0.452 117 E N 1.637 121.859 120.200 0.036 0.000 2.321 117 E HA 0.067 4.417 4.350 0.000 0.000 0.158 117 E C -1.022 175.593 176.600 0.025 0.000 0.877 117 E CA -0.356 56.059 56.400 0.025 0.000 1.344 117 E CB 0.020 29.730 29.700 0.017 0.000 1.630 117 E HN 0.434 nan 8.360 nan 0.000 0.669 118 K N 1.595 122.015 120.400 0.033 0.000 2.920 118 K HA 0.351 4.671 4.320 0.000 0.000 0.175 118 K C -2.690 173.929 176.600 0.032 0.000 1.099 118 K CA -1.579 54.726 56.287 0.030 0.000 0.939 118 K CB 0.584 33.104 32.500 0.034 0.000 1.148 118 K HN -0.064 nan 8.250 nan 0.000 0.613 119 P HA 0.030 nan 4.420 nan 0.000 0.269 119 P C 0.197 177.509 177.300 0.020 0.000 1.185 119 P CA -0.005 63.108 63.100 0.021 0.000 0.769 119 P CB 1.080 32.787 31.700 0.011 0.000 0.809 120 I N -0.593 119.990 120.570 0.021 0.000 3.069 120 I HA 0.197 4.367 4.170 0.000 0.000 0.321 120 I C -0.620 175.508 176.117 0.019 0.000 1.566 120 I CA -0.680 60.630 61.300 0.016 0.000 0.924 120 I CB 1.298 39.306 38.000 0.012 0.000 1.258 120 I HN 0.240 nan 8.210 nan 0.000 0.505 121 K N 0.759 121.168 120.400 0.015 0.000 3.124 121 K HA 0.537 4.857 4.320 0.000 0.000 0.255 121 K C -0.661 175.950 176.600 0.018 0.000 1.513 121 K CA 0.383 56.684 56.287 0.023 0.000 1.066 121 K CB -0.264 32.252 32.500 0.027 0.000 2.122 121 K HN 0.663 nan 8.250 nan 0.000 0.398 122 E N -0.668 119.531 120.200 -0.002 0.000 8.579 122 E HA -0.163 4.187 4.350 0.000 0.000 0.541 122 E C 0.167 176.771 176.600 0.006 0.000 1.412 122 E CA 0.297 56.684 56.400 -0.021 0.000 2.608 122 E CB -0.736 28.946 29.700 -0.031 0.000 0.975 122 E HN 0.104 nan 8.360 nan 0.000 0.263 123 L N 0.747 121.972 121.223 0.003 0.000 2.127 123 L HA -0.039 4.301 4.340 0.000 0.000 0.211 123 L C 1.940 178.832 176.870 0.035 0.000 1.089 123 L CA 2.783 57.634 54.840 0.018 0.000 0.757 123 L CB -1.881 40.190 42.059 0.019 0.000 0.899 123 L HN 0.882 nan 8.230 nan 0.000 0.434 124 G N -1.311 107.520 108.800 0.051 0.000 3.826 124 G HA2 -0.171 3.789 3.960 0.000 0.000 0.194 124 G HA3 -0.171 3.789 3.960 0.000 0.000 0.194 124 G C 0.685 175.640 174.900 0.091 0.000 2.087 124 G CA 0.196 45.333 45.100 0.063 0.000 1.230 124 G HN 0.316 nan 8.290 nan 0.000 0.393 125 E N 0.837 121.094 120.200 0.095 0.000 4.327 125 E HA 0.366 4.716 4.350 0.000 0.000 0.579 125 E C 0.758 177.487 176.600 0.214 0.000 0.402 125 E CA 0.993 57.459 56.400 0.110 0.000 3.827 125 E CB -0.391 29.358 29.700 0.082 0.000 2.359 125 E HN 1.720 nan 8.360 nan 0.000 0.316 126 Y N -2.179 118.128 120.300 0.011 0.000 2.516 126 Y HA -0.171 4.379 4.550 0.000 0.000 0.038 126 Y C -0.572 175.335 175.900 0.012 0.000 1.713 126 Y CA 0.083 58.190 58.100 0.011 0.000 1.413 126 Y CB -1.180 37.287 38.460 0.011 0.000 2.059 126 Y HN 0.614 nan 8.280 nan 0.000 0.255 127 V N 3.606 122.975 119.914 -0.909 0.000 3.051 127 V HA 0.719 4.839 4.120 0.000 0.000 0.306 127 V C 0.271 175.758 176.094 -1.011 0.000 1.083 127 V CA 0.205 62.026 62.300 -0.799 0.000 1.104 127 V CB 1.199 32.752 31.823 -0.450 0.000 1.027 127 V HN 0.996 nan 8.190 nan 0.000 0.483 128 L N 1.452 122.414 121.223 -0.435 0.000 2.619 128 L HA 0.789 5.129 4.340 0.000 0.000 0.239 128 L C -0.263 176.543 176.870 -0.108 0.000 1.118 128 L CA -0.520 54.175 54.840 -0.243 0.000 1.146 128 L CB 2.097 44.070 42.059 -0.142 0.000 1.596 128 L HN 0.869 nan 8.230 nan 0.000 0.408 129 T N -0.953 113.587 114.554 -0.024 0.000 2.907 129 T HA 0.417 4.767 4.350 0.000 0.000 0.344 129 T C -2.288 172.485 174.700 0.122 0.000 1.675 129 T CA -0.571 61.544 62.100 0.026 0.000 1.076 129 T CB 1.798 70.664 68.868 -0.003 0.000 1.483 129 T HN 0.377 nan 8.240 nan 0.000 0.487 130 Y N 2.172 122.448 120.300 -0.040 0.000 2.362 130 Y HA 0.612 5.162 4.550 0.000 0.000 0.326 130 Y C -1.072 174.807 175.900 -0.036 0.000 1.083 130 Y CA -1.025 57.058 58.100 -0.029 0.000 1.073 130 Y CB 1.374 39.822 38.460 -0.021 0.000 1.211 130 Y HN 0.509 nan 8.280 nan 0.000 0.433 131 K N 8.352 128.529 120.400 -0.371 0.000 2.562 131 K HA 0.551 4.871 4.320 0.000 0.000 0.206 131 K C -2.869 173.494 176.600 -0.394 0.000 1.033 131 K CA -2.199 53.910 56.287 -0.298 0.000 1.029 131 K CB 1.422 33.803 32.500 -0.198 0.000 1.393 131 K HN 0.282 nan 8.250 nan 0.000 0.539 132 P HA -0.109 nan 4.420 nan 0.000 0.213 132 P C -0.381 176.943 177.300 0.040 0.000 1.170 132 P CA 1.252 64.282 63.100 -0.117 0.000 0.893 132 P CB -0.074 31.773 31.700 0.245 0.000 0.784 133 H N -4.753 114.273 119.070 -0.074 0.000 2.621 133 H HA 0.399 4.955 4.556 0.000 0.000 0.360 133 H C -2.492 172.809 175.328 -0.046 0.000 1.163 133 H CA -2.962 53.057 56.048 -0.048 0.000 1.194 133 H CB 0.165 29.913 29.762 -0.023 0.000 1.649 133 H HN -0.233 nan 8.280 nan 0.000 0.532 134 P HA -0.235 nan 4.420 nan 0.000 0.202 134 P C 1.552 178.777 177.300 -0.126 0.000 1.149 134 P CA 1.849 64.902 63.100 -0.079 0.000 0.931 134 P CB 0.168 31.856 31.700 -0.020 0.000 0.762 135 E N -0.359 119.815 120.200 -0.044 0.000 2.200 135 E HA -0.171 4.179 4.350 0.000 0.000 0.211 135 E C -0.116 176.423 176.600 -0.103 0.000 1.048 135 E CA 1.377 57.760 56.400 -0.027 0.000 0.851 135 E CB -0.724 29.009 29.700 0.054 0.000 0.747 135 E HN 0.016 nan 8.360 nan 0.000 0.462 136 V N 0.891 120.612 119.914 -0.322 0.000 2.686 136 V HA 0.353 4.473 4.120 0.000 0.000 0.306 136 V C -2.136 173.461 176.094 -0.829 0.000 1.065 136 V CA -1.235 60.800 62.300 -0.442 0.000 0.894 136 V CB 2.094 33.909 31.823 -0.014 0.000 1.004 136 V HN 0.092 nan 8.190 nan 0.000 0.424 137 P HA 0.544 nan 4.420 nan 0.000 0.318 137 P C -0.303 176.977 177.300 -0.033 0.000 1.387 137 P CA -0.149 62.821 63.100 -0.216 0.000 0.865 137 P CB 1.576 33.205 31.700 -0.118 0.000 2.164 138 I N -2.610 117.990 120.570 0.050 0.000 1.982 138 I HA -0.009 4.161 4.170 0.000 0.000 0.301 138 I C -1.501 174.699 176.117 0.139 0.000 1.471 138 I CA -0.109 61.266 61.300 0.126 0.000 0.625 138 I CB -1.862 36.278 38.000 0.233 0.000 2.525 138 I HN 0.001 nan 8.210 nan 0.000 0.658 139 Q N 1.720 121.562 119.800 0.069 0.000 2.362 139 Q HA 0.421 4.761 4.340 0.000 0.000 0.305 139 Q C -0.376 175.638 176.000 0.023 0.000 1.120 139 Q CA 0.752 56.583 55.803 0.047 0.000 1.011 139 Q CB 0.257 28.994 28.738 -0.002 0.000 1.048 139 Q HN 0.465 nan 8.270 nan 0.000 0.386 140 L N 2.289 123.527 121.223 0.025 0.000 2.286 140 L HA 0.620 4.960 4.340 0.000 0.000 0.265 140 L C -0.446 176.388 176.870 -0.060 0.000 1.012 140 L CA -0.668 54.153 54.840 -0.031 0.000 0.818 140 L CB 1.946 43.962 42.059 -0.071 0.000 1.337 140 L HN 0.658 nan 8.230 nan 0.000 0.438 141 K N 0.035 120.393 120.400 -0.070 0.000 2.263 141 K HA 0.903 5.223 4.320 0.000 0.000 0.249 141 K C -1.754 174.821 176.600 -0.043 0.000 1.076 141 K CA -0.865 55.370 56.287 -0.087 0.000 0.884 141 K CB 2.401 34.832 32.500 -0.114 0.000 1.394 141 K HN 0.283 nan 8.250 nan 0.000 0.476 142 V N -0.309 119.595 119.914 -0.017 0.000 3.282 142 V HA 0.408 4.528 4.120 0.000 0.000 0.295 142 V C -1.582 174.544 176.094 0.053 0.000 1.451 142 V CA -0.838 61.475 62.300 0.020 0.000 1.062 142 V CB 2.214 34.053 31.823 0.026 0.000 1.128 142 V HN 0.780 nan 8.190 nan 0.000 0.456 143 S N 0.324 116.055 115.700 0.052 0.000 2.536 143 S HA 0.747 5.217 4.470 0.000 0.000 0.287 143 S C -1.122 173.510 174.600 0.053 0.000 1.101 143 S CA -0.443 57.792 58.200 0.058 0.000 0.950 143 S CB 1.851 65.078 63.200 0.046 0.000 1.056 143 S HN 0.618 nan 8.310 nan 0.000 0.481 144 V N 4.249 124.196 119.914 0.054 0.000 2.508 144 V HA 0.243 4.363 4.120 0.000 0.000 0.281 144 V C 0.001 176.121 176.094 0.042 0.000 1.041 144 V CA -0.302 62.027 62.300 0.048 0.000 1.016 144 V CB 1.352 33.204 31.823 0.048 0.000 0.984 144 V HN 0.706 nan 8.190 nan 0.000 0.478 145 V N 6.082 126.021 119.914 0.042 0.000 2.284 145 V HA 0.409 4.529 4.120 0.000 0.000 0.260 145 V C 0.761 176.879 176.094 0.041 0.000 1.084 145 V CA -0.393 61.929 62.300 0.037 0.000 0.894 145 V CB 0.692 32.536 31.823 0.034 0.000 1.119 145 V HN 0.962 nan 8.190 nan 0.000 0.484 146 A N 4.254 127.096 122.820 0.037 0.000 2.401 146 A HA 0.671 4.991 4.320 0.000 0.000 0.259 146 A C 0.081 177.684 177.584 0.031 0.000 1.103 146 A CA 0.268 52.327 52.037 0.038 0.000 0.789 146 A CB 1.251 20.269 19.000 0.029 0.000 1.035 146 A HN 0.820 nan 8.150 nan 0.000 0.491 147 Q N 0.526 120.346 119.800 0.034 0.000 2.138 147 Q HA 0.297 4.637 4.340 0.000 0.000 0.386 147 Q C -1.294 174.724 176.000 0.030 0.000 0.495 147 Q CA 0.553 56.372 55.803 0.026 0.000 1.128 147 Q CB 0.100 28.853 28.738 0.026 0.000 0.868 147 Q HN 0.863 nan 8.270 nan 0.000 0.420 148 E N 0.000 120.221 120.200 0.034 0.000 2.725 148 E HA 0.000 4.350 4.350 0.000 0.000 0.291 148 E CA 0.000 56.424 56.400 0.040 0.000 0.976 148 E CB 0.000 29.739 29.700 0.065 0.000 0.812 148 E HN 0.000 nan 8.360 nan 0.000 0.440