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 1vos_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 L N -0.445 120.772 121.223 -0.010 0.000 1.883 2 L HA 0.137 4.477 4.340 -0.000 0.000 0.221 2 L C 1.585 178.459 176.870 0.006 0.000 1.122 2 L CA 1.790 56.628 54.840 -0.002 0.000 1.006 2 L CB -0.923 41.136 42.059 0.001 0.000 0.960 2 L HN 0.924 nan 8.230 nan 0.000 0.533 3 T N -4.620 109.944 114.554 0.016 0.000 3.847 3 T HA -0.033 4.317 4.350 -0.000 0.000 0.323 3 T C -1.241 173.479 174.700 0.033 0.000 0.888 3 T CA 0.054 62.166 62.100 0.020 0.000 1.157 3 T CB 0.195 69.071 68.868 0.012 0.000 1.070 3 T HN 0.486 nan 8.240 nan 0.000 0.538 4 D N 0.805 121.228 120.400 0.038 0.000 2.492 4 D HA 0.287 4.927 4.640 -0.000 0.000 0.229 4 D C -2.555 173.769 176.300 0.040 0.000 1.345 4 D CA -0.734 53.292 54.000 0.044 0.000 0.912 4 D CB 1.806 42.617 40.800 0.018 0.000 1.526 4 D HN 0.088 nan 8.370 nan 0.000 0.505 5 P HA -0.097 nan 4.420 nan 0.000 0.214 5 P C 2.007 179.293 177.300 -0.022 0.000 1.163 5 P CA 0.514 63.662 63.100 0.081 0.000 0.883 5 P CB 0.449 32.328 31.700 0.297 0.000 0.788 6 I N -0.088 120.420 120.570 -0.102 0.000 2.069 6 I HA -0.266 3.904 4.170 -0.000 0.000 0.237 6 I C 2.278 178.343 176.117 -0.085 0.000 1.053 6 I CA 2.160 63.367 61.300 -0.154 0.000 1.311 6 I CB -2.032 35.843 38.000 -0.209 0.000 1.030 6 I HN -0.076 nan 8.210 nan 0.000 0.398 7 A N 0.346 123.132 122.820 -0.057 0.000 1.908 7 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 7 A C 2.110 179.677 177.584 -0.029 0.000 1.181 7 A CA 2.294 54.310 52.037 -0.035 0.000 0.627 7 A CB -1.020 17.968 19.000 -0.020 0.000 0.818 7 A HN 0.464 nan 8.150 nan 0.000 0.445 8 D N -1.139 119.247 120.400 -0.024 0.000 2.133 8 D HA -0.214 4.426 4.640 -0.000 0.000 0.195 8 D C 1.916 178.198 176.300 -0.030 0.000 0.997 8 D CA 1.910 55.898 54.000 -0.020 0.000 0.840 8 D CB -0.146 40.647 40.800 -0.013 0.000 0.947 8 D HN 0.482 nan 8.370 nan 0.000 0.452 9 M N -0.609 118.965 119.600 -0.043 0.000 2.156 9 M HA -0.046 4.434 4.480 -0.000 0.000 0.264 9 M C 1.735 178.009 176.300 -0.044 0.000 1.067 9 M CA 1.098 56.367 55.300 -0.051 0.000 1.131 9 M CB 0.078 32.635 32.600 -0.072 0.000 1.368 9 M HN 0.070 nan 8.290 nan 0.000 0.416 10 L N -0.783 120.415 121.223 -0.042 0.000 2.201 10 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 10 L C 2.441 179.294 176.870 -0.028 0.000 1.105 10 L CA 1.542 56.364 54.840 -0.030 0.000 0.775 10 L CB -1.575 40.470 42.059 -0.023 0.000 0.913 10 L HN 0.479 nan 8.230 nan 0.000 0.440 11 T N -3.083 111.454 114.554 -0.028 0.000 2.894 11 T HA -0.058 4.292 4.350 -0.000 0.000 0.258 11 T C 2.028 176.710 174.700 -0.031 0.000 1.043 11 T CA 0.163 62.246 62.100 -0.029 0.000 1.141 11 T CB -0.224 68.631 68.868 -0.022 0.000 0.873 11 T HN 0.172 nan 8.240 nan 0.000 0.449 12 R N 0.692 121.177 120.500 -0.026 0.000 2.139 12 R HA 0.043 4.383 4.340 -0.000 0.000 0.243 12 R C 2.246 178.532 176.300 -0.024 0.000 1.145 12 R CA 1.563 57.650 56.100 -0.022 0.000 0.976 12 R CB -0.556 29.732 30.300 -0.019 0.000 0.866 12 R HN 0.506 nan 8.270 nan 0.000 0.449 13 I N -0.795 119.758 120.570 -0.028 0.000 2.867 13 I HA -0.073 4.097 4.170 -0.000 0.000 0.265 13 I C 2.105 178.194 176.117 -0.045 0.000 1.162 13 I CA 0.289 61.573 61.300 -0.027 0.000 1.471 13 I CB -0.047 37.941 38.000 -0.021 0.000 1.123 13 I HN -0.033 nan 8.210 nan 0.000 0.440 14 R N 1.375 121.842 120.500 -0.055 0.000 2.343 14 R HA 0.009 4.349 4.340 -0.000 0.000 0.202 14 R C 0.605 176.846 176.300 -0.098 0.000 1.023 14 R CA 0.559 56.608 56.100 -0.086 0.000 1.084 14 R CB -0.063 30.192 30.300 -0.075 0.000 0.956 14 R HN 0.408 nan 8.270 nan 0.000 0.478 15 N N -2.156 116.496 118.700 -0.079 0.000 2.008 15 N HA 0.068 4.808 4.740 -0.000 0.000 0.228 15 N C 0.172 175.640 175.510 -0.070 0.000 1.375 15 N CA 0.463 53.466 53.050 -0.077 0.000 0.856 15 N CB 1.114 39.569 38.487 -0.052 0.000 1.096 15 N HN 0.121 nan 8.380 nan 0.000 0.489 16 A N 0.874 123.662 122.820 -0.053 0.000 1.983 16 A HA 0.074 4.394 4.320 -0.000 0.000 0.207 16 A C 2.197 179.766 177.584 -0.025 0.000 1.412 16 A CA 1.627 53.649 52.037 -0.025 0.000 0.750 16 A CB -0.989 18.016 19.000 0.008 0.000 1.047 16 A HN 0.220 nan 8.150 nan 0.000 0.504 17 T N -0.921 113.638 114.554 0.009 0.000 2.652 17 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 17 T C 1.955 176.524 174.700 -0.218 0.000 1.039 17 T CA 1.661 63.843 62.100 0.136 0.000 1.153 17 T CB -0.400 68.573 68.868 0.174 0.000 0.863 17 T HN 0.273 nan 8.240 nan 0.000 0.428 18 R N 1.295 121.602 120.500 -0.321 0.000 2.103 18 R HA -0.011 4.329 4.340 -0.000 0.000 0.242 18 R C 2.638 178.418 176.300 -0.867 0.000 1.142 18 R CA 1.502 57.245 56.100 -0.594 0.000 0.960 18 R CB -1.080 28.994 30.300 -0.377 0.000 0.858 18 R HN 0.631 nan 8.270 nan 0.000 0.439 19 V N -3.611 116.008 119.914 -0.492 0.000 3.623 19 V HA 0.124 4.244 4.120 -0.000 0.000 0.271 19 V C -0.578 175.424 176.094 -0.153 0.000 1.248 19 V CA -0.545 61.587 62.300 -0.280 0.000 1.156 19 V CB -1.168 30.585 31.823 -0.116 0.000 0.870 19 V HN 0.378 nan 8.190 nan 0.000 0.453 20 Y N -0.069 120.200 120.300 -0.051 0.000 2.758 20 Y HA -0.167 4.383 4.550 -0.000 0.000 0.065 20 Y C 1.084 177.004 175.900 0.034 0.000 1.918 20 Y CA 0.550 58.626 58.100 -0.039 0.000 1.209 20 Y CB -1.553 36.797 38.460 -0.185 0.000 1.864 20 Y HN 0.277 nan 8.280 nan 0.000 0.294 21 K N 1.853 122.372 120.400 0.199 0.000 3.216 21 K HA 0.346 4.666 4.320 -0.000 0.000 0.207 21 K C 1.391 178.092 176.600 0.168 0.000 1.115 21 K CA 0.939 57.310 56.287 0.141 0.000 1.370 21 K CB 0.287 32.846 32.500 0.099 0.000 1.892 21 K HN 0.717 nan 8.250 nan 0.000 0.473 22 E N -1.112 119.190 120.200 0.169 0.000 2.876 22 E HA 0.041 4.391 4.350 -0.000 0.000 0.286 22 E C -0.370 176.340 176.600 0.183 0.000 1.128 22 E CA 0.008 56.511 56.400 0.173 0.000 2.071 22 E CB 0.438 30.214 29.700 0.126 0.000 2.256 22 E HN 0.137 nan 8.360 nan 0.000 1.056 23 S N -0.684 115.102 115.700 0.143 0.000 2.751 23 S HA 0.673 5.143 4.470 -0.000 0.000 0.310 23 S C -1.175 173.459 174.600 0.057 0.000 1.128 23 S CA 0.157 58.430 58.200 0.122 0.000 0.931 23 S CB 1.951 65.227 63.200 0.128 0.000 1.177 23 S HN 0.212 nan 8.310 nan 0.000 0.530 24 T N 1.064 115.620 114.554 0.005 0.000 3.172 24 T HA 0.447 4.797 4.350 -0.000 0.000 0.320 24 T C -2.274 172.412 174.700 -0.023 0.000 1.085 24 T CA -0.534 61.565 62.100 -0.002 0.000 1.052 24 T CB 1.144 70.007 68.868 -0.008 0.000 1.107 24 T HN 0.485 nan 8.240 nan 0.000 0.458 25 D N 3.241 123.662 120.400 0.035 0.000 2.479 25 D HA 0.392 5.032 4.640 -0.000 0.000 0.247 25 D C -0.258 176.141 176.300 0.166 0.000 1.119 25 D CA -0.065 54.004 54.000 0.116 0.000 0.922 25 D CB 1.274 42.174 40.800 0.168 0.000 1.014 25 D HN 0.414 nan 8.370 nan 0.000 0.510 26 V N 3.387 123.296 119.914 -0.009 0.000 2.465 26 V HA 0.476 4.596 4.120 -0.000 0.000 0.279 26 V C -2.361 173.604 176.094 -0.214 0.000 1.045 26 V CA -2.319 59.915 62.300 -0.110 0.000 0.938 26 V CB 1.467 33.211 31.823 -0.131 0.000 0.986 26 V HN 0.306 nan 8.190 nan 0.000 0.467 27 P HA 0.010 nan 4.420 nan 0.000 0.264 27 P C -0.012 177.144 177.300 -0.240 0.000 1.173 27 P CA 0.602 63.437 63.100 -0.442 0.000 0.761 27 P CB 0.511 31.974 31.700 -0.395 0.000 0.794 28 A N 2.176 124.885 122.820 -0.186 0.000 2.291 28 A HA 0.107 4.427 4.320 -0.000 0.000 0.220 28 A C 0.773 178.301 177.584 -0.094 0.000 1.262 28 A CA 0.203 52.163 52.037 -0.128 0.000 0.867 28 A CB -1.194 17.761 19.000 -0.076 0.000 0.888 28 A HN 0.580 nan 8.150 nan 0.000 0.487 29 S N -0.431 115.212 115.700 -0.095 0.000 2.579 29 S HA 0.240 4.710 4.470 -0.000 0.000 0.275 29 S C 1.195 175.788 174.600 -0.012 0.000 1.345 29 S CA -0.655 57.515 58.200 -0.050 0.000 1.031 29 S CB 0.801 63.973 63.200 -0.046 0.000 0.892 29 S HN 0.442 nan 8.310 nan 0.000 0.529 30 R N 0.750 121.265 120.500 0.025 0.000 2.083 30 R HA -0.071 4.269 4.340 -0.000 0.000 0.237 30 R C 1.654 178.026 176.300 0.121 0.000 1.137 30 R CA 1.194 57.329 56.100 0.059 0.000 0.951 30 R CB -1.462 28.884 30.300 0.077 0.000 0.851 30 R HN 0.721 nan 8.270 nan 0.000 0.434 31 F N 1.295 121.205 119.950 -0.066 0.000 2.346 31 F HA -0.168 4.359 4.527 -0.000 0.000 0.301 31 F C 0.634 176.386 175.800 -0.079 0.000 1.070 31 F CA 1.364 59.325 58.000 -0.065 0.000 1.407 31 F CB 0.066 39.030 39.000 -0.061 0.000 1.072 31 F HN 0.001 nan 8.300 nan 0.000 0.543 32 K N -0.978 119.437 120.400 0.025 0.000 3.257 32 K HA 0.139 4.459 4.320 -0.000 0.000 0.196 32 K C 0.467 176.994 176.600 -0.121 0.000 1.089 32 K CA 0.066 56.310 56.287 -0.072 0.000 0.959 32 K CB 0.623 33.083 32.500 -0.066 0.000 0.719 32 K HN 0.129 nan 8.250 nan 0.000 0.446 33 E N -0.069 120.065 120.200 -0.110 0.000 2.267 33 E HA -0.050 4.300 4.350 -0.000 0.000 0.186 33 E C 0.740 177.293 176.600 -0.079 0.000 0.954 33 E CA 0.210 56.514 56.400 -0.160 0.000 1.414 33 E CB 0.421 30.017 29.700 -0.172 0.000 2.698 33 E HN 0.293 nan 8.360 nan 0.000 0.927 34 E N 1.439 121.611 120.200 -0.046 0.000 1.998 34 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 34 E C 1.880 178.465 176.600 -0.025 0.000 1.003 34 E CA 1.698 58.087 56.400 -0.018 0.000 0.829 34 E CB -0.154 29.539 29.700 -0.012 0.000 0.777 34 E HN 0.343 nan 8.360 nan 0.000 0.460 35 I N 1.510 122.044 120.570 -0.060 0.000 2.530 35 I HA -0.258 3.912 4.170 -0.000 0.000 0.257 35 I C 2.513 178.582 176.117 -0.081 0.000 1.179 35 I CA 0.478 61.729 61.300 -0.081 0.000 1.440 35 I CB -0.271 37.661 38.000 -0.114 0.000 1.087 35 I HN 0.283 nan 8.210 nan 0.000 0.440 36 L N 0.657 121.853 121.223 -0.045 0.000 2.263 36 L HA -0.244 4.096 4.340 -0.000 0.000 0.216 36 L C 2.758 179.744 176.870 0.192 0.000 1.111 36 L CA 1.176 56.041 54.840 0.041 0.000 0.773 36 L CB -0.456 41.561 42.059 -0.069 0.000 0.906 36 L HN 0.298 nan 8.230 nan 0.000 0.439 37 R N 0.763 121.336 120.500 0.122 0.000 2.120 37 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 37 R C 1.795 178.076 176.300 -0.033 0.000 1.123 37 R CA 1.115 57.258 56.100 0.071 0.000 0.975 37 R CB -0.152 30.174 30.300 0.045 0.000 0.866 37 R HN 0.393 nan 8.270 nan 0.000 0.446 38 I N 1.470 121.983 120.570 -0.095 0.000 3.605 38 I HA -0.078 4.092 4.170 -0.000 0.000 0.301 38 I C 0.572 176.448 176.117 -0.401 0.000 1.267 38 I CA -0.038 61.156 61.300 -0.176 0.000 1.236 38 I CB 0.035 37.916 38.000 -0.197 0.000 1.010 38 I HN 0.125 nan 8.210 nan 0.000 0.491 39 L N 2.338 123.393 121.223 -0.281 0.000 2.873 39 L HA 0.239 4.579 4.340 -0.000 0.000 0.252 39 L C 0.661 177.618 176.870 0.146 0.000 1.266 39 L CA 0.372 55.048 54.840 -0.273 0.000 1.111 39 L CB -0.973 41.079 42.059 -0.011 0.000 1.440 39 L HN 0.359 nan 8.230 nan 0.000 0.427 40 A N -0.375 122.623 122.820 0.297 0.000 2.881 40 A HA 0.467 4.787 4.320 -0.000 0.000 0.265 40 A C 0.443 178.199 177.584 0.287 0.000 1.297 40 A CA -0.470 51.758 52.037 0.318 0.000 0.989 40 A CB 0.370 19.431 19.000 0.102 0.000 1.421 40 A HN 0.335 nan 8.150 nan 0.000 0.688 41 R N -0.046 120.717 120.500 0.438 0.000 3.609 41 R HA 0.326 4.666 4.340 -0.000 0.000 0.149 41 R C 0.769 177.112 176.300 0.073 0.000 0.948 41 R CA 0.643 56.898 56.100 0.259 0.000 1.014 41 R CB 0.354 30.882 30.300 0.380 0.000 1.404 41 R HN 0.351 nan 8.270 nan 0.000 0.493 42 E N -0.667 119.477 120.200 -0.093 0.000 2.601 42 E HA 0.325 4.675 4.350 -0.000 0.000 0.219 42 E C -0.705 175.665 176.600 -0.385 0.000 0.964 42 E CA 0.450 56.732 56.400 -0.197 0.000 1.050 42 E CB 1.977 31.600 29.700 -0.128 0.000 1.068 42 E HN 0.417 nan 8.360 nan 0.000 0.496 43 G N 0.961 109.343 108.800 -0.696 0.000 2.246 43 G HA2 0.137 4.097 3.960 -0.000 0.000 0.196 43 G HA3 0.137 4.097 3.960 -0.000 0.000 0.196 43 G C -0.677 173.694 174.900 -0.882 0.000 2.264 43 G CA -0.725 44.014 45.100 -0.602 0.000 1.089 43 G HN 0.026 nan 8.290 nan 0.000 0.599 44 F N 0.852 120.803 119.950 0.003 0.000 1.904 44 F HA 0.674 5.201 4.527 -0.000 0.000 0.223 44 F C 1.039 176.826 175.800 -0.021 0.000 1.258 44 F CA 0.338 58.334 58.000 -0.007 0.000 1.285 44 F CB 0.113 39.119 39.000 0.009 0.000 1.935 44 F HN 0.539 nan 8.300 nan 0.000 0.174 45 I N -2.164 118.555 120.570 0.249 0.000 3.181 45 I HA 0.433 4.603 4.170 -0.000 0.000 0.311 45 I C -0.279 175.902 176.117 0.107 0.000 1.287 45 I CA -0.950 60.435 61.300 0.143 0.000 0.958 45 I CB 2.567 40.668 38.000 0.169 0.000 1.294 45 I HN 0.091 nan 8.210 nan 0.000 0.467 46 K N 1.557 122.010 120.400 0.090 0.000 2.525 46 K HA 0.381 4.701 4.320 -0.000 0.000 0.192 46 K C 0.689 177.290 176.600 0.002 0.000 1.029 46 K CA 0.682 56.992 56.287 0.039 0.000 1.029 46 K CB -0.024 32.483 32.500 0.010 0.000 0.814 46 K HN 0.961 nan 8.250 nan 0.000 0.503 47 G N 0.524 109.317 108.800 -0.012 0.000 2.301 47 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.194 47 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.194 47 G C -1.534 173.240 174.900 -0.210 0.000 1.266 47 G CA -0.485 44.414 45.100 -0.335 0.000 1.210 47 G HN 0.171 nan 8.290 nan 0.000 0.524 48 Y N -2.022 118.346 120.300 0.113 0.000 2.852 48 Y HA 0.793 5.343 4.550 -0.000 0.000 0.350 48 Y C -1.003 174.926 175.900 0.048 0.000 1.272 48 Y CA -1.273 56.823 58.100 -0.007 0.000 1.086 48 Y CB 0.319 38.672 38.460 -0.180 0.000 1.408 48 Y HN 0.668 nan 8.280 nan 0.000 0.447 49 E N 0.656 121.017 120.200 0.269 0.000 2.336 49 E HA 0.520 4.870 4.350 -0.000 0.000 0.267 49 E C -1.040 175.646 176.600 0.143 0.000 0.906 49 E CA -1.182 55.340 56.400 0.203 0.000 0.781 49 E CB 2.317 32.121 29.700 0.173 0.000 1.261 49 E HN 0.670 nan 8.360 nan 0.000 0.436 50 R N 0.110 120.680 120.500 0.115 0.000 2.560 50 R HA 0.573 4.913 4.340 -0.000 0.000 0.270 50 R C 0.265 176.600 176.300 0.058 0.000 1.074 50 R CA -0.427 55.717 56.100 0.073 0.000 1.140 50 R CB 0.689 31.029 30.300 0.065 0.000 1.073 50 R HN 0.240 nan 8.270 nan 0.000 0.527 51 V N -0.197 119.747 119.914 0.050 0.000 3.426 51 V HA 0.409 4.529 4.120 -0.000 0.000 0.305 51 V C -1.276 174.846 176.094 0.048 0.000 1.350 51 V CA -0.866 61.463 62.300 0.048 0.000 1.013 51 V CB 2.247 34.102 31.823 0.052 0.000 1.191 51 V HN 0.732 nan 8.190 nan 0.000 0.479 52 D N -0.298 120.129 120.400 0.046 0.000 2.470 52 D HA 0.600 5.240 4.640 -0.000 0.000 0.233 52 D C -1.396 174.933 176.300 0.048 0.000 1.372 52 D CA 0.010 54.036 54.000 0.044 0.000 0.994 52 D CB 1.912 42.729 40.800 0.028 0.000 1.377 52 D HN 0.331 nan 8.370 nan 0.000 0.586 53 V N 2.305 122.267 119.914 0.079 0.000 2.629 53 V HA 0.255 4.375 4.120 -0.000 0.000 0.263 53 V C -1.006 175.140 176.094 0.087 0.000 0.959 53 V CA -0.960 61.395 62.300 0.092 0.000 0.869 53 V CB 1.003 32.930 31.823 0.173 0.000 1.060 53 V HN 0.672 nan 8.190 nan 0.000 0.474 54 D N 3.754 124.184 120.400 0.049 0.000 4.478 54 D HA 0.011 4.651 4.640 -0.000 0.000 0.238 54 D C 1.264 177.580 176.300 0.027 0.000 1.056 54 D CA 1.965 55.986 54.000 0.035 0.000 1.245 54 D CB -0.606 40.216 40.800 0.037 0.000 0.794 54 D HN 1.182 nan 8.370 nan 0.000 0.394 55 G N 2.401 111.211 108.800 0.018 0.000 3.434 55 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.343 55 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.343 55 G C 0.267 175.172 174.900 0.009 0.000 1.240 55 G CA 0.997 46.102 45.100 0.009 0.000 0.996 55 G HN 0.588 nan 8.290 nan 0.000 0.650 56 K N 3.647 124.046 120.400 -0.001 0.000 2.273 56 K HA 0.463 4.783 4.320 -0.000 0.000 0.287 56 K C -1.476 175.124 176.600 0.001 0.000 1.089 56 K CA -1.259 55.020 56.287 -0.013 0.000 0.909 56 K CB 1.456 33.931 32.500 -0.042 0.000 1.123 56 K HN 0.402 nan 8.250 nan 0.000 0.473 57 P HA -0.016 nan 4.420 nan 0.000 0.288 57 P C -0.137 177.219 177.300 0.092 0.000 1.291 57 P CA -0.104 63.061 63.100 0.109 0.000 0.766 57 P CB 0.522 32.271 31.700 0.083 0.000 1.242 58 Y N -1.095 119.176 120.300 -0.049 0.000 2.979 58 Y HA 0.525 5.075 4.550 -0.000 0.000 0.458 58 Y C 0.693 176.529 175.900 -0.107 0.000 1.310 58 Y CA -0.019 58.039 58.100 -0.070 0.000 1.777 58 Y CB -0.314 38.110 38.460 -0.060 0.000 1.606 58 Y HN 0.039 nan 8.280 nan 0.000 0.769 59 L N 0.494 121.768 121.223 0.085 0.000 2.710 59 L HA 0.314 4.654 4.340 -0.000 0.000 0.262 59 L C -0.718 176.087 176.870 -0.108 0.000 0.940 59 L CA -0.634 54.149 54.840 -0.094 0.000 0.944 59 L CB 1.632 43.532 42.059 -0.266 0.000 1.348 59 L HN 0.287 nan 8.230 nan 0.000 0.425 60 R N 2.557 122.981 120.500 -0.125 0.000 4.902 60 R HA 0.179 4.519 4.340 -0.000 0.000 0.201 60 R C -0.339 175.594 176.300 -0.611 0.000 2.020 60 R CA -0.175 55.780 56.100 -0.243 0.000 1.674 60 R CB -0.749 29.476 30.300 -0.125 0.000 1.349 60 R HN 0.247 nan 8.270 nan 0.000 0.813 61 V N 2.044 121.724 119.914 -0.390 0.000 2.740 61 V HA -0.039 4.081 4.120 -0.000 0.000 0.303 61 V C 0.395 176.220 176.094 -0.448 0.000 1.054 61 V CA 0.312 62.406 62.300 -0.345 0.000 1.106 61 V CB -0.060 31.668 31.823 -0.160 0.000 0.957 61 V HN 0.264 nan 8.190 nan 0.000 0.486 62 Y N 3.495 123.858 120.300 0.105 0.000 2.545 62 Y HA 0.665 5.215 4.550 -0.000 0.000 0.324 62 Y C -0.078 175.826 175.900 0.007 0.000 1.220 62 Y CA -1.485 56.649 58.100 0.056 0.000 1.290 62 Y CB 0.806 39.296 38.460 0.050 0.000 1.355 62 Y HN 0.309 nan 8.280 nan 0.000 0.516 63 L N 2.349 123.667 121.223 0.158 0.000 2.356 63 L HA 0.355 4.695 4.340 -0.000 0.000 0.264 63 L C -0.214 176.482 176.870 -0.290 0.000 1.029 63 L CA -0.482 54.311 54.840 -0.078 0.000 0.897 63 L CB 0.440 42.547 42.059 0.080 0.000 1.256 63 L HN 0.403 nan 8.230 nan 0.000 0.444 64 K N 2.115 122.287 120.400 -0.380 0.000 2.138 64 K HA 0.416 4.736 4.320 -0.000 0.000 0.263 64 K C -0.711 175.553 176.600 -0.559 0.000 0.965 64 K CA -0.177 55.935 56.287 -0.291 0.000 0.868 64 K CB 1.488 33.948 32.500 -0.068 0.000 1.083 64 K HN 0.357 nan 8.250 nan 0.000 0.443 65 Y N 0.834 121.195 120.300 0.103 0.000 3.312 65 Y HA 0.331 4.881 4.550 -0.000 0.000 0.180 65 Y C 1.083 177.017 175.900 0.057 0.000 0.891 65 Y CA 0.196 58.359 58.100 0.106 0.000 1.762 65 Y CB 0.385 38.954 38.460 0.182 0.000 1.441 65 Y HN 0.808 nan 8.280 nan 0.000 0.362 66 G N -0.179 108.769 108.800 0.246 0.000 2.455 66 G HA2 0.290 4.250 3.960 -0.000 0.000 0.223 66 G HA3 0.290 4.250 3.960 -0.000 0.000 0.223 66 G C -2.595 172.353 174.900 0.080 0.000 1.226 66 G CA -0.280 44.889 45.100 0.116 0.000 0.948 66 G HN 0.054 nan 8.290 nan 0.000 0.478 67 P HA 0.512 nan 4.420 nan 0.000 0.337 67 P C -0.330 176.961 177.300 -0.016 0.000 1.404 67 P CA -0.117 62.989 63.100 0.009 0.000 0.864 67 P CB 0.726 32.428 31.700 0.002 0.000 2.124 68 R N -2.300 118.183 120.500 -0.028 0.000 3.076 68 R HA 0.725 5.065 4.340 -0.000 0.000 0.239 68 R C -0.020 176.261 176.300 -0.031 0.000 1.392 68 R CA -0.882 55.188 56.100 -0.050 0.000 1.044 68 R CB 1.344 31.607 30.300 -0.062 0.000 1.389 68 R HN 0.265 nan 8.270 nan 0.000 0.498 69 R N 0.675 121.155 120.500 -0.034 0.000 2.548 69 R HA 0.176 4.516 4.340 -0.000 0.000 0.280 69 R C -1.205 175.083 176.300 -0.021 0.000 1.061 69 R CA -0.744 55.343 56.100 -0.021 0.000 0.915 69 R CB 2.534 32.826 30.300 -0.013 0.000 1.210 69 R HN 0.490 nan 8.270 nan 0.000 0.442 70 Q N 1.164 120.955 119.800 -0.016 0.000 2.296 70 Q HA 0.432 4.772 4.340 -0.000 0.000 0.262 70 Q C 0.288 176.282 176.000 -0.010 0.000 0.981 70 Q CA 0.465 56.260 55.803 -0.014 0.000 0.905 70 Q CB 1.600 30.331 28.738 -0.012 0.000 1.186 70 Q HN 0.926 nan 8.270 nan 0.000 0.399 71 G N 3.179 111.973 108.800 -0.010 0.000 2.332 71 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.265 71 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.265 71 G C -2.787 172.110 174.900 -0.005 0.000 1.329 71 G CA -1.020 44.077 45.100 -0.006 0.000 0.949 71 G HN 0.539 nan 8.290 nan 0.000 0.476 72 P HA 0.368 nan 4.420 nan 0.000 0.264 72 P C -1.081 176.218 177.300 -0.001 0.000 1.236 72 P CA 0.604 63.704 63.100 0.000 0.000 0.811 72 P CB 0.066 31.768 31.700 0.005 0.000 0.840 73 D N 1.754 122.150 120.400 -0.006 0.000 6.041 73 D HA -0.091 4.549 4.640 -0.000 0.000 0.239 73 D C -2.234 174.055 176.300 -0.018 0.000 1.667 73 D CA 0.182 54.176 54.000 -0.010 0.000 1.478 73 D CB -0.940 39.858 40.800 -0.003 0.000 0.683 73 D HN 0.387 nan 8.370 nan 0.000 0.375 74 P HA 0.362 nan 4.420 nan 0.000 0.282 74 P C -0.256 176.998 177.300 -0.077 0.000 1.262 74 P CA -0.226 62.845 63.100 -0.047 0.000 0.773 74 P CB 0.963 32.634 31.700 -0.049 0.000 0.879 75 R N 2.785 123.231 120.500 -0.090 0.000 2.710 75 R HA 0.460 4.800 4.340 -0.000 0.000 0.270 75 R C -2.847 173.340 176.300 -0.188 0.000 1.021 75 R CA -2.330 53.670 56.100 -0.166 0.000 0.889 75 R CB 0.953 31.207 30.300 -0.076 0.000 1.243 75 R HN 0.253 nan 8.270 nan 0.000 0.464 76 P HA 0.010 nan 4.420 nan 0.000 0.263 76 P C -0.238 177.041 177.300 -0.035 0.000 1.195 76 P CA 0.157 63.092 63.100 -0.274 0.000 0.762 76 P CB 0.506 31.821 31.700 -0.642 0.000 0.799 77 E N 2.939 123.151 120.200 0.021 0.000 2.404 77 E HA -0.000 4.350 4.350 -0.000 0.000 0.261 77 E C -0.474 176.219 176.600 0.156 0.000 1.074 77 E CA -0.215 56.225 56.400 0.067 0.000 0.917 77 E CB 0.384 30.106 29.700 0.037 0.000 0.965 77 E HN 0.321 nan 8.360 nan 0.000 0.433 78 Q N 3.242 123.141 119.800 0.165 0.000 2.339 78 Q HA 0.156 4.496 4.340 -0.000 0.000 0.268 78 Q C 0.687 176.773 176.000 0.143 0.000 1.027 78 Q CA -0.325 55.618 55.803 0.234 0.000 0.759 78 Q CB 1.897 30.851 28.738 0.360 0.000 1.244 78 Q HN 0.495 nan 8.270 nan 0.000 0.464 79 V N 2.148 122.127 119.914 0.108 0.000 2.287 79 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 79 V C 1.074 177.196 176.094 0.048 0.000 1.053 79 V CA 1.723 64.037 62.300 0.023 0.000 1.027 79 V CB -0.094 31.695 31.823 -0.058 0.000 0.646 79 V HN 0.589 nan 8.190 nan 0.000 0.447 80 I N -1.247 119.382 120.570 0.098 0.000 2.412 80 I HA 0.362 4.532 4.170 -0.000 0.000 0.296 80 I C 0.656 176.880 176.117 0.178 0.000 0.987 80 I CA -0.247 61.127 61.300 0.123 0.000 1.180 80 I CB 1.573 39.640 38.000 0.112 0.000 1.340 80 I HN 0.032 nan 8.210 nan 0.000 0.455 81 H N 2.643 121.720 119.070 0.012 0.000 3.457 81 H HA 0.335 4.891 4.556 -0.000 0.000 0.255 81 H C -0.679 174.497 175.328 -0.253 0.000 1.082 81 H CA 0.243 56.251 56.048 -0.067 0.000 1.189 81 H CB 0.534 30.294 29.762 -0.002 0.000 1.511 81 H HN 0.609 nan 8.280 nan 0.000 0.527 82 H N -0.986 118.005 119.070 -0.132 0.000 2.990 82 H HA 0.573 5.129 4.556 -0.000 0.000 0.343 82 H C -1.381 173.946 175.328 -0.002 0.000 1.270 82 H CA -0.499 55.455 56.048 -0.157 0.000 1.118 82 H CB 2.388 31.925 29.762 -0.375 0.000 1.861 82 H HN 0.103 nan 8.280 nan 0.000 0.544 83 I N 0.493 121.157 120.570 0.155 0.000 2.721 83 I HA 0.441 4.611 4.170 -0.000 0.000 0.292 83 I C -1.964 174.217 176.117 0.106 0.000 1.674 83 I CA -0.433 60.941 61.300 0.123 0.000 0.993 83 I CB 1.507 39.546 38.000 0.064 0.000 1.448 83 I HN 0.680 nan 8.210 nan 0.000 0.500 84 R N 6.140 126.694 120.500 0.089 0.000 3.958 84 R HA 0.183 4.523 4.340 -0.000 0.000 0.304 84 R C -1.489 174.833 176.300 0.037 0.000 1.016 84 R CA -0.716 55.423 56.100 0.065 0.000 1.222 84 R CB 1.103 31.463 30.300 0.101 0.000 1.304 84 R HN 0.865 nan 8.270 nan 0.000 0.462 85 R N 4.849 125.353 120.500 0.006 0.000 2.486 85 R HA -0.003 4.337 4.340 -0.000 0.000 0.303 85 R C 0.553 176.846 176.300 -0.012 0.000 0.958 85 R CA 0.581 56.669 56.100 -0.020 0.000 1.077 85 R CB 0.341 30.615 30.300 -0.043 0.000 0.921 85 R HN 0.634 nan 8.270 nan 0.000 0.406 86 I N 1.801 122.359 120.570 -0.019 0.000 3.265 86 I HA -0.038 4.132 4.170 -0.000 0.000 0.282 86 I C 1.024 177.120 176.117 -0.035 0.000 1.207 86 I CA 0.277 61.567 61.300 -0.017 0.000 1.449 86 I CB 0.327 38.319 38.000 -0.013 0.000 1.121 86 I HN 0.448 nan 8.210 nan 0.000 0.442 87 S N 2.198 117.861 115.700 -0.061 0.000 3.681 87 S HA 0.239 4.709 4.470 -0.000 0.000 0.203 87 S C 0.141 174.701 174.600 -0.067 0.000 1.408 87 S CA -0.662 57.489 58.200 -0.082 0.000 0.942 87 S CB -0.623 62.492 63.200 -0.141 0.000 1.437 87 S HN 0.033 nan 8.310 nan 0.000 0.482 88 K N 3.427 123.803 120.400 -0.039 0.000 2.276 88 K HA 0.254 4.574 4.320 -0.000 0.000 0.259 88 K C -2.395 174.196 176.600 -0.016 0.000 1.001 88 K CA -1.620 54.651 56.287 -0.026 0.000 0.927 88 K CB -0.199 32.295 32.500 -0.010 0.000 0.969 88 K HN 0.307 nan 8.250 nan 0.000 0.490 89 P HA -0.056 nan 4.420 nan 0.000 0.263 89 P C 0.531 177.846 177.300 0.026 0.000 1.195 89 P CA 0.847 63.962 63.100 0.026 0.000 0.762 89 P CB 0.840 32.570 31.700 0.051 0.000 0.799 90 G N 4.041 112.861 108.800 0.033 0.000 2.956 90 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.210 90 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.210 90 G C 0.775 175.695 174.900 0.033 0.000 1.316 90 G CA -0.430 44.691 45.100 0.034 0.000 0.819 90 G HN 0.601 nan 8.290 nan 0.000 0.544 91 R N 1.872 122.384 120.500 0.020 0.000 4.518 91 R HA 0.421 4.761 4.340 -0.000 0.000 0.243 91 R C 0.669 176.971 176.300 0.004 0.000 1.720 91 R CA -0.442 55.668 56.100 0.017 0.000 1.526 91 R CB -0.611 29.694 30.300 0.008 0.000 1.425 91 R HN 0.398 nan 8.270 nan 0.000 0.787 92 R N -0.555 119.956 120.500 0.019 0.000 2.679 92 R HA 0.157 4.497 4.340 -0.000 0.000 0.268 92 R C -0.512 175.760 176.300 -0.047 0.000 1.044 92 R CA 0.292 56.370 56.100 -0.037 0.000 1.105 92 R CB 0.734 31.063 30.300 0.049 0.000 0.989 92 R HN -0.017 nan 8.270 nan 0.000 0.447 93 V N 4.559 124.339 119.914 -0.223 0.000 2.638 93 V HA 0.444 4.564 4.120 -0.000 0.000 0.306 93 V C -1.037 174.861 176.094 -0.327 0.000 1.052 93 V CA -0.712 61.504 62.300 -0.140 0.000 0.885 93 V CB 1.343 33.116 31.823 -0.084 0.000 0.999 93 V HN 0.645 nan 8.190 nan 0.000 0.424 94 Y N 2.794 123.094 120.300 -0.001 0.000 2.805 94 Y HA 0.867 5.417 4.550 -0.000 0.000 0.321 94 Y C 0.505 176.405 175.900 -0.000 0.000 1.203 94 Y CA -0.595 57.505 58.100 -0.000 0.000 1.165 94 Y CB 1.786 40.247 38.460 0.001 0.000 1.371 94 Y HN 0.510 nan 8.280 nan 0.000 0.564 95 V N -2.561 117.469 119.914 0.192 0.000 4.821 95 V HA 1.081 5.201 4.120 -0.000 0.000 0.304 95 V C -0.383 175.757 176.094 0.077 0.000 1.525 95 V CA -0.222 62.137 62.300 0.098 0.000 0.847 95 V CB 1.111 32.970 31.823 0.060 0.000 1.269 95 V HN 0.982 nan 8.190 nan 0.000 0.454 96 G N -1.664 107.166 108.800 0.050 0.000 2.827 96 G HA2 0.544 4.504 3.960 -0.000 0.000 0.296 96 G HA3 0.544 4.504 3.960 -0.000 0.000 0.296 96 G C 0.153 175.070 174.900 0.028 0.000 1.362 96 G CA 0.220 45.341 45.100 0.034 0.000 0.809 96 G HN 1.287 nan 8.290 nan 0.000 0.522 97 V N 0.177 120.103 119.914 0.020 0.000 2.261 97 V HA -0.058 4.062 4.120 -0.000 0.000 0.246 97 V C 2.428 178.531 176.094 0.016 0.000 1.047 97 V CA 2.766 65.076 62.300 0.017 0.000 1.015 97 V CB -0.518 31.313 31.823 0.013 0.000 0.642 97 V HN 0.686 nan 8.190 nan 0.000 0.446 98 K N -0.517 119.891 120.400 0.013 0.000 2.305 98 K HA 0.012 4.332 4.320 -0.000 0.000 0.199 98 K C 1.699 178.306 176.600 0.012 0.000 1.047 98 K CA 0.997 57.291 56.287 0.011 0.000 0.976 98 K CB -0.031 32.474 32.500 0.008 0.000 0.765 98 K HN 0.615 nan 8.250 nan 0.000 0.474 99 E N 1.013 121.223 120.200 0.016 0.000 2.512 99 E HA 0.027 4.377 4.350 -0.000 0.000 0.195 99 E C -0.093 176.518 176.600 0.019 0.000 1.083 99 E CA -0.013 56.398 56.400 0.017 0.000 0.873 99 E CB -0.043 29.671 29.700 0.023 0.000 0.897 99 E HN 0.276 nan 8.360 nan 0.000 0.514 100 I N 4.038 124.619 120.570 0.018 0.000 2.618 100 I HA 0.019 4.189 4.170 -0.000 0.000 0.284 100 I C -1.719 174.406 176.117 0.014 0.000 1.146 100 I CA -1.770 59.541 61.300 0.018 0.000 1.425 100 I CB 0.101 38.112 38.000 0.019 0.000 1.383 100 I HN -0.144 nan 8.210 nan 0.000 0.562 101 P HA 0.043 nan 4.420 nan 0.000 0.265 101 P C -0.550 176.758 177.300 0.013 0.000 1.193 101 P CA -0.000 63.106 63.100 0.010 0.000 0.765 101 P CB 0.532 32.239 31.700 0.010 0.000 0.823 102 R N 1.138 121.644 120.500 0.010 0.000 2.616 102 R HA 0.219 4.559 4.340 -0.000 0.000 0.427 102 R C 0.068 176.374 176.300 0.010 0.000 1.030 102 R CA -0.506 55.601 56.100 0.011 0.000 1.133 102 R CB 0.365 30.670 30.300 0.008 0.000 1.444 102 R HN 0.231 nan 8.270 nan 0.000 0.578 103 V N 2.218 122.138 119.914 0.010 0.000 2.975 103 V HA -0.190 3.930 4.120 -0.000 0.000 0.300 103 V C 1.285 177.389 176.094 0.016 0.000 1.186 103 V CA 0.500 62.804 62.300 0.006 0.000 1.311 103 V CB 0.165 31.993 31.823 0.009 0.000 0.917 103 V HN 0.593 nan 8.190 nan 0.000 0.512 104 R N 1.057 121.563 120.500 0.010 0.000 4.010 104 R HA -0.218 4.122 4.340 -0.000 0.000 0.409 104 R C 0.900 177.210 176.300 0.016 0.000 1.120 104 R CA 1.175 57.287 56.100 0.020 0.000 1.244 104 R CB -1.565 28.761 30.300 0.044 0.000 1.799 104 R HN 0.962 nan 8.270 nan 0.000 0.559 105 R N 0.177 120.684 120.500 0.012 0.000 3.079 105 R HA -0.221 4.119 4.340 -0.000 0.000 0.254 105 R C 0.878 177.185 176.300 0.013 0.000 0.900 105 R CA 2.108 58.214 56.100 0.010 0.000 0.641 105 R CB -1.773 28.530 30.300 0.005 0.000 1.307 105 R HN 0.926 nan 8.270 nan 0.000 0.477 106 G N -0.315 108.495 108.800 0.017 0.000 2.234 106 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.260 106 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.260 106 G C 0.689 175.599 174.900 0.016 0.000 0.987 106 G CA 0.453 45.562 45.100 0.016 0.000 0.625 106 G HN 0.421 nan 8.290 nan 0.000 0.532 107 L N 0.329 121.564 121.223 0.020 0.000 2.350 107 L HA 0.466 4.806 4.340 -0.000 0.000 0.209 107 L C 2.209 179.098 176.870 0.032 0.000 1.215 107 L CA 0.583 55.437 54.840 0.023 0.000 2.667 107 L CB -0.659 41.418 42.059 0.030 0.000 2.466 107 L HN 0.191 nan 8.230 nan 0.000 1.095 108 G N 1.520 110.353 108.800 0.055 0.000 3.102 108 G HA2 0.330 4.290 3.960 -0.000 0.000 0.264 108 G HA3 0.330 4.290 3.960 -0.000 0.000 0.264 108 G C 0.304 175.254 174.900 0.084 0.000 0.788 108 G CA -0.400 44.746 45.100 0.078 0.000 2.029 108 G HN 0.328 nan 8.290 nan 0.000 0.608 109 I N -1.170 119.441 120.570 0.069 0.000 3.094 109 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 109 I C 0.534 176.703 176.117 0.088 0.000 1.250 109 I CA -0.372 60.970 61.300 0.069 0.000 1.401 109 I CB 0.749 38.788 38.000 0.064 0.000 1.343 109 I HN 0.224 nan 8.210 nan 0.000 0.599 110 A N 6.801 129.662 122.820 0.068 0.000 2.508 110 A HA 0.653 4.973 4.320 -0.000 0.000 0.336 110 A C -0.234 177.379 177.584 0.048 0.000 1.360 110 A CA -0.581 51.494 52.037 0.064 0.000 0.841 110 A CB -0.172 18.856 19.000 0.046 0.000 1.136 110 A HN 0.653 nan 8.150 nan 0.000 0.489 111 I N 2.281 122.886 120.570 0.058 0.000 2.638 111 I HA 0.297 4.467 4.170 -0.000 0.000 0.286 111 I C -0.252 175.869 176.117 0.007 0.000 1.088 111 I CA 0.060 61.382 61.300 0.037 0.000 1.397 111 I CB 0.996 39.026 38.000 0.049 0.000 1.414 111 I HN 0.457 nan 8.210 nan 0.000 0.566 112 L N 3.937 125.158 121.223 -0.003 0.000 2.388 112 L HA 0.345 4.685 4.340 -0.000 0.000 0.264 112 L C 0.128 176.984 176.870 -0.024 0.000 0.998 112 L CA -0.800 54.025 54.840 -0.025 0.000 0.817 112 L CB 1.823 43.865 42.059 -0.028 0.000 1.338 112 L HN 0.480 nan 8.230 nan 0.000 0.414 113 S N 1.673 117.349 115.700 -0.040 0.000 2.519 113 S HA 0.068 4.538 4.470 -0.000 0.000 0.310 113 S C 0.552 175.148 174.600 -0.007 0.000 1.201 113 S CA -0.554 57.629 58.200 -0.028 0.000 1.179 113 S CB -0.474 62.701 63.200 -0.042 0.000 1.104 113 S HN 0.674 nan 8.310 nan 0.000 0.527 114 T N 3.201 117.758 114.554 0.005 0.000 2.939 114 T HA 0.033 4.383 4.350 -0.000 0.000 0.319 114 T C 1.649 176.369 174.700 0.033 0.000 1.082 114 T CA 0.007 62.119 62.100 0.020 0.000 1.133 114 T CB 0.592 69.472 68.868 0.019 0.000 1.019 114 T HN 0.769 nan 8.240 nan 0.000 0.548 115 S N 1.433 117.163 115.700 0.050 0.000 2.419 115 S HA -0.071 4.399 4.470 -0.000 0.000 0.233 115 S C 0.709 175.335 174.600 0.043 0.000 1.016 115 S CA 0.568 58.806 58.200 0.064 0.000 0.974 115 S CB -0.418 62.825 63.200 0.072 0.000 0.786 115 S HN 0.793 nan 8.310 nan 0.000 0.492 116 K N 2.261 122.680 120.400 0.032 0.000 2.356 116 K HA 0.515 4.835 4.320 -0.000 0.000 0.243 116 K C 0.781 177.394 176.600 0.021 0.000 1.072 116 K CA 0.085 56.386 56.287 0.025 0.000 1.014 116 K CB 0.710 33.222 32.500 0.021 0.000 1.523 116 K HN 0.397 nan 8.250 nan 0.000 0.455 117 G N 0.921 109.733 108.800 0.020 0.000 2.509 117 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.259 117 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.259 117 G C -0.789 174.118 174.900 0.013 0.000 1.169 117 G CA -0.494 44.616 45.100 0.016 0.000 0.953 117 G HN 0.339 nan 8.290 nan 0.000 0.563 118 V N 0.713 120.632 119.914 0.009 0.000 2.569 118 V HA 0.756 4.876 4.120 -0.000 0.000 0.301 118 V C 0.120 176.218 176.094 0.006 0.000 1.044 118 V CA -0.417 61.885 62.300 0.003 0.000 0.874 118 V CB 1.334 33.155 31.823 -0.003 0.000 1.002 118 V HN 0.833 nan 8.190 nan 0.000 0.424 119 L N 2.898 124.126 121.223 0.008 0.000 2.469 119 L HA 0.670 5.010 4.340 -0.000 0.000 0.256 119 L C 0.348 177.229 176.870 0.019 0.000 1.006 119 L CA -0.691 54.158 54.840 0.015 0.000 0.832 119 L CB 2.938 45.008 42.059 0.017 0.000 1.421 119 L HN 0.751 nan 8.230 nan 0.000 0.410 120 T N -3.892 110.679 114.554 0.029 0.000 2.788 120 T HA 0.096 4.446 4.350 -0.000 0.000 0.280 120 T C 0.688 175.409 174.700 0.035 0.000 0.984 120 T CA -0.051 62.074 62.100 0.041 0.000 0.972 120 T CB 0.920 69.824 68.868 0.061 0.000 1.039 120 T HN 0.803 nan 8.240 nan 0.000 0.530 121 D N -0.176 120.247 120.400 0.039 0.000 2.183 121 D HA -0.113 4.527 4.640 -0.000 0.000 0.205 121 D C 1.880 178.197 176.300 0.029 0.000 0.962 121 D CA 0.475 54.493 54.000 0.031 0.000 0.849 121 D CB -0.304 40.515 40.800 0.031 0.000 0.978 121 D HN 0.525 nan 8.370 nan 0.000 0.488 122 R N 0.372 120.892 120.500 0.032 0.000 2.249 122 R HA -0.064 4.276 4.340 -0.000 0.000 0.230 122 R C 1.674 177.988 176.300 0.024 0.000 1.121 122 R CA 1.072 57.189 56.100 0.027 0.000 0.997 122 R CB 0.047 30.365 30.300 0.029 0.000 0.867 122 R HN 0.385 nan 8.270 nan 0.000 0.465 123 E N -0.997 119.218 120.200 0.025 0.000 2.572 123 E HA 0.122 4.472 4.350 -0.000 0.000 0.220 123 E C -0.438 176.174 176.600 0.020 0.000 0.945 123 E CA -0.151 56.262 56.400 0.022 0.000 1.070 123 E CB 0.682 30.396 29.700 0.023 0.000 1.090 123 E HN 0.174 nan 8.360 nan 0.000 0.506 124 A N 1.749 124.581 122.820 0.021 0.000 3.046 124 A HA 0.156 4.476 4.320 -0.000 0.000 0.259 124 A C 0.471 178.066 177.584 0.018 0.000 1.843 124 A CA 0.308 52.356 52.037 0.020 0.000 1.451 124 A CB -0.669 18.343 19.000 0.021 0.000 1.025 124 A HN 0.179 nan 8.150 nan 0.000 0.625 125 R N 0.156 120.666 120.500 0.016 0.000 2.498 125 R HA 0.159 4.499 4.340 -0.000 0.000 0.196 125 R C -0.405 175.902 176.300 0.013 0.000 1.269 125 R CA 0.080 56.189 56.100 0.014 0.000 1.262 125 R CB -0.205 30.103 30.300 0.014 0.000 1.415 125 R HN 0.396 nan 8.270 nan 0.000 0.784 126 K N 1.556 121.963 120.400 0.013 0.000 3.361 126 K HA 0.131 4.451 4.320 -0.000 0.000 0.150 126 K C -0.822 175.785 176.600 0.012 0.000 0.968 126 K CA -0.086 56.207 56.287 0.011 0.000 0.987 126 K CB 0.484 32.991 32.500 0.011 0.000 0.646 126 K HN 0.244 nan 8.250 nan 0.000 0.392 127 L N -0.514 120.716 121.223 0.012 0.000 5.272 127 L HA 0.164 4.504 4.340 -0.000 0.000 0.533 127 L C -0.170 176.708 176.870 0.013 0.000 0.790 127 L CA 1.292 56.139 54.840 0.012 0.000 2.159 127 L CB 0.616 42.683 42.059 0.013 0.000 1.843 127 L HN 0.422 nan 8.230 nan 0.000 0.594 128 G N 1.923 110.731 108.800 0.014 0.000 2.905 128 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.245 128 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.245 128 G C -0.454 174.458 174.900 0.020 0.000 1.004 128 G CA 0.458 45.568 45.100 0.016 0.000 1.089 128 G HN 0.864 nan 8.290 nan 0.000 0.456 129 V N 0.128 120.056 119.914 0.023 0.000 3.184 129 V HA 1.074 5.194 4.120 -0.000 0.000 0.308 129 V C 1.104 177.220 176.094 0.037 0.000 1.243 129 V CA -0.370 61.947 62.300 0.030 0.000 1.058 129 V CB 1.750 33.589 31.823 0.026 0.000 1.183 129 V HN 2.638 nan 8.190 nan 0.000 0.471 130 G N -1.075 107.753 108.800 0.047 0.000 2.321 130 G HA2 0.251 4.211 3.960 -0.000 0.000 0.177 130 G HA3 0.251 4.211 3.960 -0.000 0.000 0.177 130 G C 0.260 175.225 174.900 0.108 0.000 1.072 130 G CA 0.169 45.306 45.100 0.061 0.000 0.768 130 G HN 1.573 nan 8.290 nan 0.000 0.481 131 G N -0.229 108.632 108.800 0.102 0.000 3.048 131 G HA2 0.458 4.418 3.960 -0.000 0.000 0.151 131 G HA3 0.458 4.418 3.960 -0.000 0.000 0.151 131 G C 0.528 175.490 174.900 0.103 0.000 1.803 131 G CA 0.655 45.862 45.100 0.179 0.000 1.047 131 G HN 0.566 nan 8.290 nan 0.000 0.513 132 E N -1.429 118.692 120.200 -0.130 0.000 2.855 132 E HA 0.520 4.870 4.350 -0.000 0.000 0.259 132 E C -0.704 175.745 176.600 -0.251 0.000 1.390 132 E CA -0.553 55.560 56.400 -0.480 0.000 1.069 132 E CB 0.684 30.124 29.700 -0.433 0.000 1.172 132 E HN 0.221 nan 8.360 nan 0.000 0.668 133 L N 0.601 121.671 121.223 -0.255 0.000 2.333 133 L HA 0.431 4.771 4.340 -0.000 0.000 0.263 133 L C -0.341 176.457 176.870 -0.121 0.000 1.014 133 L CA -0.407 54.348 54.840 -0.142 0.000 0.820 133 L CB 1.318 43.307 42.059 -0.116 0.000 1.352 133 L HN 0.667 nan 8.230 nan 0.000 0.421 134 I N 0.317 120.841 120.570 -0.077 0.000 4.518 134 I HA 0.293 4.463 4.170 -0.000 0.000 0.247 134 I C -0.642 175.456 176.117 -0.032 0.000 0.994 134 I CA -0.187 61.074 61.300 -0.066 0.000 2.009 134 I CB 1.144 39.108 38.000 -0.060 0.000 1.547 134 I HN 0.681 nan 8.210 nan 0.000 0.463 135 C N 0.407 119.706 119.300 -0.001 0.000 3.146 135 C HA 0.463 4.923 4.460 -0.000 0.000 0.405 135 C C -0.658 174.374 174.990 0.069 0.000 1.012 135 C CA -1.080 57.959 59.018 0.034 0.000 1.217 135 C CB 0.265 28.029 27.740 0.040 0.000 1.599 135 C HN 0.448 nan 8.230 nan 0.000 0.567 136 E N 1.009 121.259 120.200 0.084 0.000 2.392 136 E HA 0.583 4.933 4.350 -0.000 0.000 0.256 136 E C -0.574 176.142 176.600 0.193 0.000 1.145 136 E CA -0.438 56.027 56.400 0.109 0.000 0.929 136 E CB 1.266 31.008 29.700 0.071 0.000 0.998 136 E HN 0.597 nan 8.360 nan 0.000 0.442 137 V N 2.767 122.811 119.914 0.216 0.000 2.623 137 V HA 0.385 4.505 4.120 -0.000 0.000 0.304 137 V C -0.742 175.553 176.094 0.334 0.000 1.054 137 V CA -0.827 61.638 62.300 0.276 0.000 0.882 137 V CB 0.788 32.729 31.823 0.197 0.000 1.002 137 V HN 0.659 nan 8.190 nan 0.000 0.424 138 W N 0.000 121.327 121.300 0.045 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.336 57.345 -0.015 0.000 1.226 138 W CB 0.000 29.384 29.460 -0.126 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535