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 2bsq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MILLDTNVIS EPLRPQPNER VVAWLDSLIL EDVYLSAITV AEMRLGVALL DATA SEQUENCE LNGKKKNVLH ERMEQSILPL FAGRILPFDE PVAAIYAQIR SYAKTHGKEI DATA SEQUENCE AAADGYIAAT AKQHSMTVAT RDTGSFFAAD VAVFNPWHLE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.076 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 I N 1.300 121.977 120.570 0.178 0.000 2.474 2 I HA 0.563 4.733 4.170 0.001 0.000 0.294 2 I C -0.743 175.521 176.117 0.245 0.000 1.005 2 I CA -1.079 60.341 61.300 0.201 0.000 1.113 2 I CB 2.487 40.628 38.000 0.235 0.000 1.289 2 I HN 0.345 nan 8.210 nan 0.000 0.436 3 L N 7.739 129.068 121.223 0.176 0.000 2.318 3 L HA 0.484 4.825 4.340 0.001 0.000 0.277 3 L C -0.796 176.144 176.870 0.116 0.000 1.008 3 L CA -0.175 54.761 54.840 0.159 0.000 0.846 3 L CB 1.030 43.152 42.059 0.105 0.000 1.220 3 L HN 0.424 nan 8.230 nan 0.000 0.423 4 L N 3.782 125.078 121.223 0.122 0.000 2.416 4 L HA 0.247 4.588 4.340 0.001 0.000 0.272 4 L C 0.104 176.995 176.870 0.034 0.000 1.161 4 L CA -0.094 54.800 54.840 0.090 0.000 0.845 4 L CB 0.654 42.757 42.059 0.073 0.000 1.119 4 L HN 0.605 nan 8.230 nan 0.000 0.464 5 D N 0.931 121.345 120.400 0.023 0.000 2.294 5 D HA 0.159 4.799 4.640 0.001 0.000 0.250 5 D C 1.063 177.394 176.300 0.051 0.000 1.058 5 D CA -0.325 53.695 54.000 0.032 0.000 0.950 5 D CB 1.523 42.323 40.800 -0.001 0.000 1.158 5 D HN 0.540 nan 8.370 nan 0.000 0.453 6 T N 1.569 116.158 114.554 0.059 0.000 2.592 6 T HA -0.295 4.055 4.350 0.001 0.000 0.267 6 T C 1.472 176.212 174.700 0.068 0.000 1.060 6 T CA 2.202 64.331 62.100 0.048 0.000 1.167 6 T CB -0.787 68.112 68.868 0.052 0.000 0.863 6 T HN 0.725 nan 8.240 nan 0.000 0.431 7 N N 1.314 120.067 118.700 0.089 0.000 2.430 7 N HA -0.076 4.664 4.740 0.001 0.000 0.186 7 N C 1.468 177.107 175.510 0.215 0.000 1.032 7 N CA 0.884 54.010 53.050 0.127 0.000 0.893 7 N CB -0.561 37.983 38.487 0.095 0.000 0.957 7 N HN 0.300 nan 8.380 nan 0.000 0.442 8 V N 0.110 120.129 119.914 0.176 0.000 2.374 8 V HA -0.014 4.106 4.120 0.001 0.000 0.241 8 V C 2.148 178.303 176.094 0.103 0.000 1.034 8 V CA 0.842 63.240 62.300 0.164 0.000 1.037 8 V CB -0.571 31.330 31.823 0.131 0.000 0.682 8 V HN 0.303 nan 8.190 nan 0.000 0.463 9 I N 1.464 122.082 120.570 0.080 0.000 2.335 9 I HA -0.217 3.954 4.170 0.001 0.000 0.251 9 I C 2.235 178.382 176.117 0.051 0.000 1.129 9 I CA 2.175 63.506 61.300 0.051 0.000 1.402 9 I CB -0.209 37.779 38.000 -0.021 0.000 1.069 9 I HN 0.414 nan 8.210 nan 0.000 0.424 10 S N -1.071 114.665 115.700 0.060 0.000 2.575 10 S HA 0.038 4.508 4.470 0.001 0.000 0.215 10 S C 1.684 176.328 174.600 0.075 0.000 0.966 10 S CA 0.329 58.564 58.200 0.059 0.000 0.911 10 S CB -0.116 63.116 63.200 0.053 0.000 0.780 10 S HN 0.524 nan 8.310 nan 0.000 0.514 11 E N 3.205 123.458 120.200 0.089 0.000 2.051 11 E HA -0.013 4.337 4.350 0.001 0.000 0.192 11 E C -0.981 175.649 176.600 0.049 0.000 0.991 11 E CA 1.383 57.840 56.400 0.094 0.000 0.799 11 E CB -1.385 28.346 29.700 0.052 0.000 0.748 11 E HN 0.387 nan 8.360 nan 0.000 0.449 12 P HA -0.112 nan 4.420 nan 0.000 0.219 12 P C 1.009 178.326 177.300 0.028 0.000 1.146 12 P CA 1.074 64.184 63.100 0.018 0.000 0.808 12 P CB -0.029 31.681 31.700 0.017 0.000 0.779 13 L N -1.800 119.445 121.223 0.036 0.000 2.376 13 L HA -0.046 4.294 4.340 0.001 0.000 0.219 13 L C 1.387 178.279 176.870 0.036 0.000 1.133 13 L CA 0.527 55.387 54.840 0.035 0.000 0.816 13 L CB -0.391 41.689 42.059 0.036 0.000 0.933 13 L HN -0.028 nan 8.230 nan 0.000 0.449 14 R N -0.060 120.466 120.500 0.044 0.000 2.707 14 R HA 0.070 4.411 4.340 0.001 0.000 0.270 14 R C -1.340 174.983 176.300 0.039 0.000 1.083 14 R CA -1.428 54.700 56.100 0.047 0.000 1.182 14 R CB -0.240 30.099 30.300 0.064 0.000 1.084 14 R HN -0.198 nan 8.270 nan 0.000 0.528 15 P HA -0.175 nan 4.420 nan 0.000 0.214 15 P C -0.061 177.258 177.300 0.032 0.000 1.163 15 P CA 1.458 64.576 63.100 0.031 0.000 0.889 15 P CB 0.312 32.030 31.700 0.030 0.000 0.790 16 Q N -0.579 119.244 119.800 0.039 0.000 2.769 16 Q HA 0.256 4.597 4.340 0.001 0.000 0.375 16 Q C -2.219 173.810 176.000 0.049 0.000 0.996 16 Q CA -1.587 54.240 55.803 0.040 0.000 1.042 16 Q CB 0.063 28.826 28.738 0.043 0.000 1.329 16 Q HN 0.363 nan 8.270 nan 0.000 0.427 17 P HA -0.108 nan 4.420 nan 0.000 0.265 17 P C 0.060 177.376 177.300 0.025 0.000 1.187 17 P CA 0.049 63.171 63.100 0.037 0.000 0.766 17 P CB 0.689 32.401 31.700 0.019 0.000 0.820 18 N N 2.843 121.554 118.700 0.018 0.000 2.416 18 N HA -0.045 4.696 4.740 0.001 0.000 0.265 18 N C 0.769 176.231 175.510 -0.081 0.000 1.195 18 N CA 0.223 53.261 53.050 -0.020 0.000 0.943 18 N CB 0.283 38.734 38.487 -0.059 0.000 1.115 18 N HN 0.319 nan 8.380 nan 0.000 0.481 19 E N 2.351 122.530 120.200 -0.035 0.000 2.265 19 E HA -0.208 4.142 4.350 0.001 0.000 0.196 19 E C 1.362 177.937 176.600 -0.042 0.000 0.996 19 E CA 0.692 57.074 56.400 -0.029 0.000 0.832 19 E CB 0.186 29.884 29.700 -0.003 0.000 0.756 19 E HN 0.475 nan 8.360 nan 0.000 0.491 20 R N 0.916 121.372 120.500 -0.073 0.000 2.073 20 R HA -0.075 4.266 4.340 0.001 0.000 0.229 20 R C 1.936 178.173 176.300 -0.105 0.000 1.120 20 R CA 1.093 57.154 56.100 -0.066 0.000 0.967 20 R CB -0.675 29.582 30.300 -0.072 0.000 0.862 20 R HN 0.045 nan 8.270 nan 0.000 0.436 21 V N -0.008 119.736 119.914 -0.284 0.000 2.427 21 V HA -0.164 3.956 4.120 0.001 0.000 0.248 21 V C 2.318 178.379 176.094 -0.055 0.000 1.051 21 V CA 1.550 63.666 62.300 -0.307 0.000 1.048 21 V CB -0.318 31.084 31.823 -0.700 0.000 0.666 21 V HN 0.133 nan 8.190 nan 0.000 0.456 22 V N 0.422 120.298 119.914 -0.063 0.000 2.295 22 V HA -0.246 3.874 4.120 0.001 0.000 0.246 22 V C 2.748 178.851 176.094 0.014 0.000 1.049 22 V CA 2.008 64.299 62.300 -0.015 0.000 1.024 22 V CB -1.136 30.675 31.823 -0.020 0.000 0.648 22 V HN 0.551 nan 8.190 nan 0.000 0.447 23 A N -0.874 121.961 122.820 0.026 0.000 1.908 23 A HA -0.311 4.010 4.320 0.001 0.000 0.218 23 A C 1.966 179.597 177.584 0.077 0.000 1.181 23 A CA 2.248 54.310 52.037 0.041 0.000 0.627 23 A CB -0.990 18.042 19.000 0.053 0.000 0.818 23 A HN 0.737 nan 8.150 nan 0.000 0.445 24 W N 0.543 121.823 121.300 -0.032 0.000 2.355 24 W HA -0.139 4.522 4.660 0.000 0.000 0.309 24 W C 1.806 178.328 176.519 0.004 0.000 1.206 24 W CA 1.862 59.212 57.345 0.009 0.000 1.284 24 W CB -0.428 29.062 29.460 0.049 0.000 1.145 24 W HN 0.253 nan 8.180 nan 0.000 0.502 25 L N 0.245 121.454 121.223 -0.023 0.000 2.127 25 L HA -0.226 4.114 4.340 0.001 0.000 0.211 25 L C 1.794 178.516 176.870 -0.247 0.000 1.089 25 L CA 1.490 56.204 54.840 -0.209 0.000 0.757 25 L CB -0.790 41.267 42.059 -0.002 0.000 0.899 25 L HN -0.102 nan 8.230 nan 0.000 0.434 26 D N -0.838 119.471 120.400 -0.152 0.000 2.378 26 D HA -0.068 4.572 4.640 0.001 0.000 0.227 26 D C 1.813 178.012 176.300 -0.168 0.000 1.012 26 D CA 0.989 54.910 54.000 -0.131 0.000 0.905 26 D CB 0.249 41.007 40.800 -0.071 0.000 0.895 26 D HN 0.327 nan 8.370 nan 0.000 0.532 27 S N -0.718 114.823 115.700 -0.266 0.000 2.568 27 S HA 0.191 4.662 4.470 0.001 0.000 0.232 27 S C 0.570 174.978 174.600 -0.320 0.000 0.975 27 S CA -0.531 57.520 58.200 -0.249 0.000 0.949 27 S CB 0.105 63.179 63.200 -0.209 0.000 0.829 27 S HN -0.001 nan 8.310 nan 0.000 0.479 28 L N 1.046 122.045 121.223 -0.373 0.000 2.352 28 L HA 0.591 4.932 4.340 0.001 0.000 0.269 28 L C -0.588 176.156 176.870 -0.210 0.000 1.034 28 L CA -1.273 53.364 54.840 -0.339 0.000 0.806 28 L CB 1.079 42.873 42.059 -0.442 0.000 1.244 28 L HN 0.108 nan 8.230 nan 0.000 0.447 29 I N 1.958 122.432 120.570 -0.161 0.000 2.281 29 I HA 0.028 4.198 4.170 0.001 0.000 0.293 29 I C 0.809 176.849 176.117 -0.127 0.000 1.085 29 I CA -0.040 61.186 61.300 -0.122 0.000 1.257 29 I CB 1.036 38.985 38.000 -0.085 0.000 1.430 29 I HN 0.483 nan 8.210 nan 0.000 0.489 30 L N 5.834 126.961 121.223 -0.161 0.000 2.151 30 L HA -0.224 4.116 4.340 0.001 0.000 0.215 30 L C 1.756 178.500 176.870 -0.211 0.000 1.084 30 L CA 1.965 56.676 54.840 -0.215 0.000 0.764 30 L CB -0.324 41.567 42.059 -0.280 0.000 0.891 30 L HN 0.568 nan 8.230 nan 0.000 0.435 31 E N -0.676 119.427 120.200 -0.161 0.000 2.526 31 E HA -0.065 4.285 4.350 0.001 0.000 0.198 31 E C 0.898 177.442 176.600 -0.094 0.000 1.091 31 E CA 0.596 56.909 56.400 -0.145 0.000 0.880 31 E CB -0.200 29.441 29.700 -0.100 0.000 0.873 31 E HN 0.482 nan 8.360 nan 0.000 0.527 32 D N -0.657 119.713 120.400 -0.050 0.000 2.527 32 D HA 0.098 4.738 4.640 0.001 0.000 0.224 32 D C -0.816 175.606 176.300 0.204 0.000 1.217 32 D CA 0.100 54.162 54.000 0.103 0.000 0.819 32 D CB 1.078 41.920 40.800 0.069 0.000 1.061 32 D HN -0.107 nan 8.370 nan 0.000 0.515 33 V N 1.961 121.911 119.914 0.060 0.000 2.448 33 V HA 0.385 4.505 4.120 0.001 0.000 0.295 33 V C -0.512 175.683 176.094 0.168 0.000 1.025 33 V CA -0.724 61.708 62.300 0.219 0.000 0.859 33 V CB 1.108 33.055 31.823 0.206 0.000 0.988 33 V HN -0.081 nan 8.190 nan 0.000 0.431 34 Y N 4.155 124.557 120.300 0.170 0.000 2.631 34 Y HA 0.829 5.379 4.550 0.000 0.000 0.328 34 Y C 0.013 175.909 175.900 -0.007 0.000 1.118 34 Y CA -1.463 56.712 58.100 0.125 0.000 1.206 34 Y CB 1.394 39.896 38.460 0.070 0.000 1.337 34 Y HN 0.389 nan 8.280 nan 0.000 0.515 35 L N 0.437 121.721 121.223 0.101 0.000 2.466 35 L HA 0.449 4.790 4.340 0.001 0.000 0.258 35 L C -0.618 176.280 176.870 0.048 0.000 0.973 35 L CA -0.906 53.902 54.840 -0.053 0.000 0.826 35 L CB 2.395 44.271 42.059 -0.305 0.000 1.372 35 L HN 0.590 nan 8.230 nan 0.000 0.409 36 S N 0.751 116.481 115.700 0.049 0.000 2.562 36 S HA 0.502 4.972 4.470 0.001 0.000 0.275 36 S C 1.085 175.709 174.600 0.040 0.000 1.281 36 S CA 0.180 58.432 58.200 0.086 0.000 1.045 36 S CB 1.778 65.048 63.200 0.118 0.000 0.962 36 S HN 0.729 nan 8.310 nan 0.000 0.503 37 A N 5.629 128.481 122.820 0.052 0.000 1.917 37 A HA -0.074 4.247 4.320 0.001 0.000 0.219 37 A C 2.044 179.616 177.584 -0.019 0.000 1.182 37 A CA 1.502 53.550 52.037 0.017 0.000 0.633 37 A CB -0.810 18.209 19.000 0.031 0.000 0.819 37 A HN 0.862 nan 8.150 nan 0.000 0.448 38 I N 0.188 120.739 120.570 -0.033 0.000 2.248 38 I HA -0.205 3.965 4.170 0.001 0.000 0.248 38 I C 2.422 178.521 176.117 -0.030 0.000 1.107 38 I CA 2.134 63.382 61.300 -0.086 0.000 1.373 38 I CB -1.999 35.923 38.000 -0.131 0.000 1.055 38 I HN 0.275 nan 8.210 nan 0.000 0.418 39 T N 0.727 115.280 114.554 -0.001 0.000 2.857 39 T HA -0.033 4.317 4.350 0.001 0.000 0.266 39 T C 2.183 176.862 174.700 -0.034 0.000 1.048 39 T CA 0.832 62.929 62.100 -0.004 0.000 1.139 39 T CB -0.225 68.641 68.868 -0.003 0.000 0.874 39 T HN 0.108 nan 8.240 nan 0.000 0.455 40 V N 1.812 121.698 119.914 -0.046 0.000 2.427 40 V HA -0.122 3.998 4.120 0.001 0.000 0.248 40 V C 2.886 178.954 176.094 -0.044 0.000 1.051 40 V CA 1.566 63.833 62.300 -0.056 0.000 1.048 40 V CB -1.135 30.658 31.823 -0.049 0.000 0.666 40 V HN 0.509 nan 8.190 nan 0.000 0.456 41 A N -0.728 122.068 122.820 -0.040 0.000 1.933 41 A HA -0.253 4.067 4.320 0.001 0.000 0.218 41 A C 2.255 179.819 177.584 -0.033 0.000 1.175 41 A CA 1.922 53.935 52.037 -0.041 0.000 0.628 41 A CB -0.424 18.544 19.000 -0.054 0.000 0.814 41 A HN 0.595 nan 8.150 nan 0.000 0.444 42 E N -0.835 119.350 120.200 -0.026 0.000 2.107 42 E HA -0.139 4.212 4.350 0.001 0.000 0.191 42 E C 2.070 178.662 176.600 -0.014 0.000 0.982 42 E CA 1.179 57.571 56.400 -0.013 0.000 0.809 42 E CB -0.152 29.549 29.700 0.002 0.000 0.756 42 E HN 0.705 nan 8.360 nan 0.000 0.459 43 M N -0.039 119.547 119.600 -0.023 0.000 2.067 43 M HA -0.144 4.336 4.480 0.001 0.000 0.260 43 M C 2.281 178.560 176.300 -0.034 0.000 1.069 43 M CA 1.351 56.636 55.300 -0.025 0.000 1.117 43 M CB -0.211 32.366 32.600 -0.037 0.000 1.334 43 M HN -0.065 nan 8.290 nan 0.000 0.407 44 R N 0.356 120.828 120.500 -0.048 0.000 2.127 44 R HA -0.155 4.185 4.340 0.001 0.000 0.238 44 R C 2.180 178.456 176.300 -0.040 0.000 1.134 44 R CA 1.264 57.325 56.100 -0.064 0.000 0.975 44 R CB -0.893 29.369 30.300 -0.065 0.000 0.865 44 R HN 0.328 nan 8.270 nan 0.000 0.447 45 L N 0.254 121.463 121.223 -0.023 0.000 2.131 45 L HA 0.074 4.414 4.340 0.001 0.000 0.206 45 L C 2.114 178.983 176.870 -0.002 0.000 1.087 45 L CA 1.938 56.772 54.840 -0.010 0.000 0.767 45 L CB -1.030 41.024 42.059 -0.009 0.000 0.917 45 L HN 0.119 nan 8.230 nan 0.000 0.441 46 G N -0.721 108.077 108.800 -0.003 0.000 2.440 46 G HA2 -0.199 3.762 3.960 0.001 0.000 0.218 46 G HA3 -0.199 3.762 3.960 0.001 0.000 0.218 46 G C 1.487 176.393 174.900 0.009 0.000 1.154 46 G CA 1.179 46.282 45.100 0.005 0.000 0.767 46 G HN 0.334 nan 8.290 nan 0.000 0.552 47 V N 1.468 121.383 119.914 0.001 0.000 2.270 47 V HA -0.078 4.043 4.120 0.001 0.000 0.245 47 V C 3.320 179.436 176.094 0.036 0.000 1.043 47 V CA 1.954 64.262 62.300 0.013 0.000 1.014 47 V CB -0.899 30.912 31.823 -0.020 0.000 0.645 47 V HN 0.456 nan 8.190 nan 0.000 0.447 48 A N -0.459 122.379 122.820 0.031 0.000 2.024 48 A HA -0.117 4.203 4.320 0.001 0.000 0.220 48 A C 2.059 179.664 177.584 0.036 0.000 1.164 48 A CA 1.461 53.527 52.037 0.048 0.000 0.643 48 A CB -0.556 18.466 19.000 0.037 0.000 0.806 48 A HN 0.541 nan 8.150 nan 0.000 0.451 49 L N -0.372 120.866 121.223 0.024 0.000 2.599 49 L HA 0.152 4.492 4.340 0.001 0.000 0.230 49 L C 0.150 177.033 176.870 0.021 0.000 1.141 49 L CA -0.287 54.565 54.840 0.020 0.000 0.877 49 L CB -0.336 41.731 42.059 0.015 0.000 1.009 49 L HN 0.294 nan 8.230 nan 0.000 0.447 50 L N 0.770 122.009 121.223 0.027 0.000 2.371 50 L HA 0.155 4.495 4.340 0.001 0.000 0.272 50 L C -0.075 176.809 176.870 0.024 0.000 1.124 50 L CA -0.873 53.982 54.840 0.026 0.000 0.816 50 L CB 0.965 43.043 42.059 0.031 0.000 1.129 50 L HN -0.055 nan 8.230 nan 0.000 0.448 51 L N 3.262 124.496 121.223 0.019 0.000 2.514 51 L HA 0.004 4.344 4.340 0.001 0.000 0.280 51 L C 0.626 177.505 176.870 0.016 0.000 1.223 51 L CA 0.472 55.321 54.840 0.015 0.000 0.864 51 L CB -0.510 41.557 42.059 0.013 0.000 1.118 51 L HN 0.493 nan 8.230 nan 0.000 0.494 52 N N 1.869 120.577 118.700 0.013 0.000 2.483 52 N HA 0.465 5.206 4.740 0.001 0.000 0.264 52 N C 0.243 175.758 175.510 0.008 0.000 1.197 52 N CA 0.675 53.731 53.050 0.010 0.000 0.927 52 N CB 1.196 39.686 38.487 0.005 0.000 1.065 52 N HN 0.818 nan 8.380 nan 0.000 0.461 53 G N 0.618 109.423 108.800 0.008 0.000 2.342 53 G HA2 0.054 4.014 3.960 0.001 0.000 0.297 53 G HA3 0.054 4.014 3.960 0.001 0.000 0.297 53 G C 0.234 175.139 174.900 0.007 0.000 1.313 53 G CA -0.556 44.548 45.100 0.007 0.000 0.830 53 G HN 0.353 nan 8.290 nan 0.000 0.506 54 K N -0.223 120.181 120.400 0.007 0.000 2.103 54 K HA -0.085 4.235 4.320 0.001 0.000 0.207 54 K C 2.433 179.041 176.600 0.015 0.000 1.048 54 K CA 1.467 57.758 56.287 0.008 0.000 0.930 54 K CB -0.046 32.458 32.500 0.007 0.000 0.716 54 K HN 0.416 nan 8.250 nan 0.000 0.444 55 K N 1.768 122.178 120.400 0.017 0.000 1.977 55 K HA -0.257 4.064 4.320 0.001 0.000 0.218 55 K C 2.172 178.792 176.600 0.033 0.000 1.051 55 K CA 1.918 58.219 56.287 0.023 0.000 0.953 55 K CB -0.166 32.347 32.500 0.021 0.000 0.727 55 K HN -0.019 nan 8.250 nan 0.000 0.445 56 K N 0.330 120.750 120.400 0.034 0.000 2.113 56 K HA -0.187 4.133 4.320 0.001 0.000 0.208 56 K C 1.709 178.350 176.600 0.067 0.000 1.047 56 K CA 1.826 58.143 56.287 0.050 0.000 0.928 56 K CB -0.082 32.444 32.500 0.043 0.000 0.716 56 K HN 0.235 nan 8.250 nan 0.000 0.446 57 N N 0.243 118.965 118.700 0.036 0.000 2.216 57 N HA -0.112 4.629 4.740 0.001 0.000 0.183 57 N C 1.838 177.374 175.510 0.044 0.000 1.017 57 N CA 1.220 54.282 53.050 0.020 0.000 0.861 57 N CB -0.061 38.418 38.487 -0.014 0.000 0.986 57 N HN 0.043 nan 8.380 nan 0.000 0.428 58 V N 1.759 121.697 119.914 0.041 0.000 2.453 58 V HA -0.141 3.979 4.120 0.001 0.000 0.247 58 V C 2.385 178.518 176.094 0.064 0.000 1.048 58 V CA 0.801 63.127 62.300 0.043 0.000 1.049 58 V CB -0.456 31.385 31.823 0.030 0.000 0.672 58 V HN 0.166 nan 8.190 nan 0.000 0.457 59 L N 0.022 121.286 121.223 0.068 0.000 2.012 59 L HA -0.216 4.124 4.340 0.001 0.000 0.210 59 L C 2.499 179.427 176.870 0.096 0.000 1.073 59 L CA 2.255 57.135 54.840 0.067 0.000 0.748 59 L CB -1.177 40.915 42.059 0.056 0.000 0.891 59 L HN 0.445 nan 8.230 nan 0.000 0.431 60 H N -0.322 118.755 119.070 0.012 0.000 2.319 60 H HA -0.219 4.338 4.556 0.000 0.000 0.299 60 H C 2.143 177.479 175.328 0.012 0.000 1.092 60 H CA 2.008 58.063 56.048 0.012 0.000 1.302 60 H CB 0.033 29.801 29.762 0.009 0.000 1.373 60 H HN 0.544 nan 8.280 nan 0.000 0.497 61 E N 0.441 120.787 120.200 0.244 0.000 2.048 61 E HA -0.205 4.146 4.350 0.001 0.000 0.202 61 E C 2.525 179.186 176.600 0.102 0.000 1.021 61 E CA 1.693 58.184 56.400 0.152 0.000 0.825 61 E CB -0.025 29.720 29.700 0.075 0.000 0.756 61 E HN 0.260 nan 8.360 nan 0.000 0.454 62 R N -0.293 120.249 120.500 0.070 0.000 2.082 62 R HA -0.154 4.186 4.340 0.001 0.000 0.234 62 R C 2.438 178.759 176.300 0.035 0.000 1.136 62 R CA 1.735 57.861 56.100 0.044 0.000 0.935 62 R CB -1.173 29.149 30.300 0.037 0.000 0.842 62 R HN 0.370 nan 8.270 nan 0.000 0.430 63 M N 1.571 121.184 119.600 0.021 0.000 2.116 63 M HA -0.203 4.278 4.480 0.001 0.000 0.255 63 M C 1.439 177.728 176.300 -0.018 0.000 1.075 63 M CA 1.800 57.092 55.300 -0.013 0.000 1.087 63 M CB -0.098 32.456 32.600 -0.077 0.000 1.340 63 M HN 0.025 nan 8.290 nan 0.000 0.402 64 E N -1.113 119.080 120.200 -0.010 0.000 2.251 64 E HA -0.001 4.349 4.350 0.001 0.000 0.194 64 E C 2.077 178.695 176.600 0.032 0.000 0.964 64 E CA 0.660 57.063 56.400 0.006 0.000 0.868 64 E CB -0.165 29.557 29.700 0.036 0.000 0.828 64 E HN 0.631 nan 8.360 nan 0.000 0.481 65 Q N -0.134 119.690 119.800 0.040 0.000 2.297 65 Q HA 0.173 4.513 4.340 0.001 0.000 0.203 65 Q C 1.797 177.807 176.000 0.016 0.000 0.931 65 Q CA 0.694 56.514 55.803 0.029 0.000 0.885 65 Q CB 0.582 29.339 28.738 0.033 0.000 0.991 65 Q HN 0.074 nan 8.270 nan 0.000 0.498 66 S N 0.417 116.128 115.700 0.019 0.000 2.655 66 S HA 0.112 4.583 4.470 0.001 0.000 0.231 66 S C 1.992 176.601 174.600 0.014 0.000 1.044 66 S CA -0.068 58.137 58.200 0.008 0.000 0.910 66 S CB 0.173 63.379 63.200 0.010 0.000 0.833 66 S HN 0.069 nan 8.310 nan 0.000 0.581 67 I N 2.328 122.924 120.570 0.042 0.000 2.060 67 I HA -0.059 4.112 4.170 0.001 0.000 0.233 67 I C 2.191 178.400 176.117 0.155 0.000 1.054 67 I CA 1.186 62.543 61.300 0.095 0.000 1.318 67 I CB -1.553 36.507 38.000 0.101 0.000 1.054 67 I HN 0.194 nan 8.210 nan 0.000 0.395 68 L N 0.973 122.274 121.223 0.131 0.000 2.129 68 L HA -0.129 4.211 4.340 0.001 0.000 0.212 68 L C -0.299 176.650 176.870 0.131 0.000 1.087 68 L CA 2.156 57.094 54.840 0.162 0.000 0.757 68 L CB -2.370 39.730 42.059 0.069 0.000 0.896 68 L HN 0.175 nan 8.230 nan 0.000 0.434 69 P HA -0.104 nan 4.420 nan 0.000 0.223 69 P C 1.951 179.218 177.300 -0.056 0.000 1.151 69 P CA 0.924 64.027 63.100 0.004 0.000 0.787 69 P CB 0.070 31.764 31.700 -0.010 0.000 0.788 70 L N -2.916 118.234 121.223 -0.121 0.000 2.291 70 L HA -0.047 4.294 4.340 0.001 0.000 0.214 70 L C 1.265 177.806 176.870 -0.548 0.000 1.120 70 L CA 1.131 55.754 54.840 -0.360 0.000 0.799 70 L CB -0.533 41.211 42.059 -0.525 0.000 0.925 70 L HN -0.031 nan 8.230 nan 0.000 0.446 71 F N -0.315 119.586 119.950 -0.081 0.000 2.653 71 F HA 0.333 4.860 4.527 0.000 0.000 0.304 71 F C 1.427 177.167 175.800 -0.099 0.000 1.092 71 F CA -0.665 57.269 58.000 -0.111 0.000 1.279 71 F CB -0.173 38.775 39.000 -0.087 0.000 1.044 71 F HN -0.165 nan 8.300 nan 0.000 0.564 72 A N 0.713 123.556 122.820 0.040 0.000 2.561 72 A HA 0.378 4.699 4.320 0.001 0.000 0.251 72 A C 1.510 179.087 177.584 -0.010 0.000 1.062 72 A CA 1.130 53.178 52.037 0.019 0.000 0.761 72 A CB -0.885 18.113 19.000 -0.003 0.000 0.986 72 A HN 0.969 nan 8.150 nan 0.000 0.510 73 G N 2.501 111.305 108.800 0.007 0.000 2.232 73 G HA2 -0.216 3.744 3.960 0.001 0.000 0.226 73 G HA3 -0.216 3.744 3.960 0.001 0.000 0.226 73 G C 0.679 175.579 174.900 0.000 0.000 0.996 73 G CA 0.319 45.417 45.100 -0.002 0.000 0.626 73 G HN 0.824 nan 8.290 nan 0.000 0.509 74 R N -0.097 120.392 120.500 -0.019 0.000 2.662 74 R HA 0.431 4.771 4.340 0.001 0.000 0.396 74 R C 0.105 176.460 176.300 0.091 0.000 1.096 74 R CA -0.269 55.800 56.100 -0.052 0.000 1.081 74 R CB 0.495 30.497 30.300 -0.497 0.000 1.382 74 R HN 0.375 nan 8.270 nan 0.000 0.580 75 I N 2.830 123.457 120.570 0.095 0.000 2.313 75 I HA 0.165 4.335 4.170 0.001 0.000 0.286 75 I C 0.179 176.361 176.117 0.108 0.000 1.091 75 I CA -0.468 60.886 61.300 0.089 0.000 1.216 75 I CB 0.713 38.745 38.000 0.054 0.000 1.434 75 I HN -0.018 nan 8.210 nan 0.000 0.487 76 L N 8.326 129.640 121.223 0.152 0.000 2.490 76 L HA 0.191 4.532 4.340 0.001 0.000 0.274 76 L C -1.958 174.993 176.870 0.134 0.000 1.201 76 L CA -1.328 53.603 54.840 0.152 0.000 0.869 76 L CB -0.287 41.883 42.059 0.185 0.000 1.123 76 L HN 0.323 nan 8.230 nan 0.000 0.484 77 P HA 0.146 nan 4.420 nan 0.000 0.287 77 P C -1.181 176.208 177.300 0.149 0.000 1.270 77 P CA -0.533 62.636 63.100 0.115 0.000 0.844 77 P CB 1.289 33.035 31.700 0.076 0.000 1.068 78 F N 3.183 123.129 119.950 -0.007 0.000 2.334 78 F HA 0.237 4.765 4.527 0.001 0.000 0.365 78 F C -0.101 175.684 175.800 -0.026 0.000 1.124 78 F CA -0.235 57.752 58.000 -0.022 0.000 1.166 78 F CB -0.070 38.867 39.000 -0.105 0.000 1.355 78 F HN 0.229 nan 8.300 nan 0.000 0.532 79 D N 2.508 122.706 120.400 -0.338 0.000 2.616 79 D HA 0.162 4.802 4.640 0.001 0.000 0.260 79 D C 1.081 177.165 176.300 -0.360 0.000 1.158 79 D CA -0.533 53.315 54.000 -0.253 0.000 1.085 79 D CB 0.155 40.887 40.800 -0.113 0.000 1.222 79 D HN 0.292 nan 8.370 nan 0.000 0.626 80 E N -0.006 120.080 120.200 -0.189 0.000 2.049 80 E HA -0.154 4.196 4.350 0.001 0.000 0.198 80 E C -0.892 175.612 176.600 -0.159 0.000 1.007 80 E CA 1.873 58.185 56.400 -0.147 0.000 0.809 80 E CB -1.594 28.061 29.700 -0.074 0.000 0.749 80 E HN 0.291 nan 8.360 nan 0.000 0.450 81 P HA -0.130 nan 4.420 nan 0.000 0.214 81 P C 1.829 179.040 177.300 -0.148 0.000 1.163 81 P CA 1.480 64.512 63.100 -0.114 0.000 0.889 81 P CB -0.126 31.515 31.700 -0.097 0.000 0.790 82 V N -0.083 119.690 119.914 -0.235 0.000 2.568 82 V HA -0.245 3.875 4.120 0.001 0.000 0.253 82 V C 2.418 178.327 176.094 -0.307 0.000 1.072 82 V CA 2.062 64.201 62.300 -0.269 0.000 1.084 82 V CB -1.847 29.741 31.823 -0.390 0.000 0.676 82 V HN 0.118 nan 8.190 nan 0.000 0.469 83 A N -0.101 122.455 122.820 -0.441 0.000 2.014 83 A HA 0.043 4.364 4.320 0.001 0.000 0.218 83 A C 2.400 180.031 177.584 0.078 0.000 1.163 83 A CA 1.666 53.583 52.037 -0.200 0.000 0.652 83 A CB -0.493 18.399 19.000 -0.179 0.000 0.808 83 A HN 0.544 nan 8.150 nan 0.000 0.449 84 A N 0.202 123.028 122.820 0.010 0.000 1.872 84 A HA 0.017 4.337 4.320 0.001 0.000 0.214 84 A C 1.934 179.566 177.584 0.079 0.000 1.187 84 A CA 1.458 53.525 52.037 0.050 0.000 0.614 84 A CB -0.460 18.544 19.000 0.008 0.000 0.826 84 A HN 0.353 nan 8.150 nan 0.000 0.442 85 I N -1.056 119.548 120.570 0.056 0.000 2.118 85 I HA -0.266 3.904 4.170 0.001 0.000 0.241 85 I C 2.337 178.531 176.117 0.128 0.000 1.070 85 I CA 1.582 62.920 61.300 0.063 0.000 1.327 85 I CB -1.800 36.225 38.000 0.042 0.000 1.034 85 I HN 0.575 nan 8.210 nan 0.000 0.405 86 Y N 2.027 122.385 120.300 0.096 0.000 2.030 86 Y HA -0.382 4.168 4.550 0.001 0.000 0.272 86 Y C 2.612 178.562 175.900 0.083 0.000 1.185 86 Y CA 2.684 60.874 58.100 0.149 0.000 1.120 86 Y CB -0.593 38.073 38.460 0.343 0.000 0.955 86 Y HN 0.156 nan 8.280 nan 0.000 0.495 87 A N 0.511 123.465 122.820 0.223 0.000 1.892 87 A HA -0.317 4.003 4.320 0.001 0.000 0.218 87 A C 2.286 179.865 177.584 -0.009 0.000 1.188 87 A CA 2.157 54.247 52.037 0.089 0.000 0.631 87 A CB -1.090 18.000 19.000 0.151 0.000 0.822 87 A HN 0.681 nan 8.150 nan 0.000 0.447 88 Q N 0.106 119.918 119.800 0.019 0.000 1.967 88 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 88 Q C 2.130 178.132 176.000 0.003 0.000 0.985 88 Q CA 2.062 57.878 55.803 0.022 0.000 0.839 88 Q CB -0.462 28.284 28.738 0.013 0.000 0.906 88 Q HN 0.680 nan 8.270 nan 0.000 0.423 89 I N 0.615 121.156 120.570 -0.047 0.000 2.074 89 I HA -0.399 3.772 4.170 0.001 0.000 0.238 89 I C 2.852 178.909 176.117 -0.100 0.000 1.037 89 I CA 1.957 63.211 61.300 -0.077 0.000 1.301 89 I CB -0.411 37.522 38.000 -0.111 0.000 1.016 89 I HN 0.247 nan 8.210 nan 0.000 0.400 90 R N 0.531 120.877 120.500 -0.257 0.000 2.073 90 R HA -0.165 4.175 4.340 0.001 0.000 0.234 90 R C 2.613 178.834 176.300 -0.132 0.000 1.134 90 R CA 2.004 57.938 56.100 -0.277 0.000 0.952 90 R CB -0.550 29.431 30.300 -0.532 0.000 0.850 90 R HN 0.555 nan 8.270 nan 0.000 0.433 91 S N 0.126 115.773 115.700 -0.089 0.000 2.370 91 S HA -0.249 4.221 4.470 0.001 0.000 0.226 91 S C 1.934 176.539 174.600 0.007 0.000 1.033 91 S CA 1.186 59.370 58.200 -0.028 0.000 1.011 91 S CB -0.738 62.466 63.200 0.006 0.000 0.852 91 S HN 0.405 nan 8.310 nan 0.000 0.457 92 Y N 2.806 123.075 120.300 -0.053 0.000 2.036 92 Y HA -0.110 4.440 4.550 0.000 0.000 0.273 92 Y C 2.868 178.756 175.900 -0.020 0.000 1.135 92 Y CA 1.694 59.766 58.100 -0.048 0.000 1.106 92 Y CB -1.228 37.157 38.460 -0.125 0.000 0.976 92 Y HN 0.337 nan 8.280 nan 0.000 0.483 93 A N 0.305 123.188 122.820 0.105 0.000 1.884 93 A HA -0.341 3.979 4.320 0.001 0.000 0.219 93 A C 2.231 179.809 177.584 -0.011 0.000 1.197 93 A CA 2.582 54.645 52.037 0.043 0.000 0.637 93 A CB -0.942 18.068 19.000 0.017 0.000 0.827 93 A HN 0.589 nan 8.150 nan 0.000 0.450 94 K N -1.080 119.299 120.400 -0.036 0.000 2.074 94 K HA -0.151 4.169 4.320 0.001 0.000 0.209 94 K C 1.970 178.543 176.600 -0.045 0.000 1.048 94 K CA 1.878 58.138 56.287 -0.045 0.000 0.926 94 K CB -0.396 32.070 32.500 -0.058 0.000 0.713 94 K HN 0.757 nan 8.250 nan 0.000 0.444 95 T N -2.295 112.231 114.554 -0.046 0.000 3.194 95 T HA -0.010 4.341 4.350 0.001 0.000 0.251 95 T C 0.522 175.116 174.700 -0.177 0.000 1.132 95 T CA 0.564 62.609 62.100 -0.092 0.000 1.028 95 T CB -0.144 68.661 68.868 -0.105 0.000 0.976 95 T HN 0.187 nan 8.240 nan 0.000 0.535 96 H N -0.487 118.451 119.070 -0.220 0.000 2.767 96 H HA 0.497 5.053 4.556 0.001 0.000 0.260 96 H C 1.642 176.908 175.328 -0.103 0.000 1.172 96 H CA -0.370 55.565 56.048 -0.188 0.000 1.048 96 H CB 0.566 30.176 29.762 -0.253 0.000 1.697 96 H HN 0.404 nan 8.280 nan 0.000 0.606 97 G N 0.634 109.428 108.800 -0.009 0.000 2.253 97 G HA2 -0.321 3.639 3.960 0.001 0.000 0.251 97 G HA3 -0.321 3.639 3.960 0.001 0.000 0.251 97 G C 0.500 175.398 174.900 -0.003 0.000 0.998 97 G CA 0.299 45.391 45.100 -0.013 0.000 0.621 97 G HN 0.342 nan 8.290 nan 0.000 0.524 98 K N 1.536 121.943 120.400 0.012 0.000 2.211 98 K HA 0.577 4.898 4.320 0.001 0.000 0.275 98 K C 0.043 176.630 176.600 -0.022 0.000 1.024 98 K CA -0.556 55.733 56.287 0.002 0.000 0.887 98 K CB 0.854 33.367 32.500 0.021 0.000 1.084 98 K HN 0.084 nan 8.250 nan 0.000 0.463 99 E N 4.039 124.218 120.200 -0.035 0.000 2.313 99 E HA 0.253 4.603 4.350 0.001 0.000 0.272 99 E C -0.554 175.997 176.600 -0.082 0.000 1.038 99 E CA -0.476 55.890 56.400 -0.056 0.000 0.863 99 E CB 0.867 30.537 29.700 -0.050 0.000 1.060 99 E HN 0.488 nan 8.360 nan 0.000 0.402 100 I N 2.496 122.997 120.570 -0.116 0.000 2.468 100 I HA 0.227 4.397 4.170 0.001 0.000 0.284 100 I C 0.054 176.066 176.117 -0.176 0.000 1.038 100 I CA -0.813 60.386 61.300 -0.169 0.000 1.083 100 I CB 1.020 38.889 38.000 -0.217 0.000 1.223 100 I HN 0.410 nan 8.210 nan 0.000 0.443 101 A N 4.500 127.227 122.820 -0.156 0.000 2.511 101 A HA 0.460 4.780 4.320 0.001 0.000 0.242 101 A C 1.489 178.960 177.584 -0.188 0.000 1.069 101 A CA 0.580 52.538 52.037 -0.132 0.000 0.763 101 A CB 0.465 19.411 19.000 -0.090 0.000 1.001 101 A HN 0.962 nan 8.150 nan 0.000 0.498 102 A N 3.049 125.759 122.820 -0.184 0.000 1.903 102 A HA -0.031 4.289 4.320 0.001 0.000 0.219 102 A C 2.478 179.727 177.584 -0.558 0.000 1.191 102 A CA 2.898 54.730 52.037 -0.342 0.000 0.638 102 A CB -1.219 17.653 19.000 -0.214 0.000 0.823 102 A HN 1.883 nan 8.150 nan 0.000 0.451 103 A N -0.074 122.641 122.820 -0.176 0.000 1.884 103 A HA -0.295 4.025 4.320 0.001 0.000 0.219 103 A C 1.829 179.425 177.584 0.020 0.000 1.197 103 A CA 2.265 54.325 52.037 0.038 0.000 0.637 103 A CB -0.827 18.206 19.000 0.055 0.000 0.827 103 A HN 0.515 nan 8.150 nan 0.000 0.450 104 D N -0.696 119.658 120.400 -0.075 0.000 2.097 104 D HA -0.055 4.586 4.640 0.001 0.000 0.195 104 D C 2.152 178.346 176.300 -0.176 0.000 0.989 104 D CA 1.463 55.387 54.000 -0.126 0.000 0.827 104 D CB -0.971 39.652 40.800 -0.295 0.000 0.966 104 D HN 0.436 nan 8.370 nan 0.000 0.456 105 G N -0.018 108.639 108.800 -0.238 0.000 2.505 105 G HA2 -0.319 3.641 3.960 0.001 0.000 0.220 105 G HA3 -0.319 3.641 3.960 0.001 0.000 0.220 105 G C 1.510 176.513 174.900 0.172 0.000 1.145 105 G CA 0.936 45.934 45.100 -0.169 0.000 0.761 105 G HN 0.353 nan 8.290 nan 0.000 0.571 106 Y N 0.365 120.829 120.300 0.273 0.000 2.097 106 Y HA -0.173 4.377 4.550 0.001 0.000 0.282 106 Y C 2.928 178.976 175.900 0.246 0.000 1.152 106 Y CA 0.526 58.738 58.100 0.186 0.000 1.136 106 Y CB -0.163 38.206 38.460 -0.152 0.000 0.975 106 Y HN 0.087 nan 8.280 nan 0.000 0.498 107 I N 0.210 121.006 120.570 0.375 0.000 2.142 107 I HA -0.293 3.877 4.170 0.001 0.000 0.240 107 I C 2.675 179.028 176.117 0.392 0.000 1.078 107 I CA 1.410 62.926 61.300 0.361 0.000 1.343 107 I CB -1.976 36.268 38.000 0.406 0.000 1.046 107 I HN 0.191 nan 8.210 nan 0.000 0.405 108 A N 1.303 124.353 122.820 0.384 0.000 1.884 108 A HA -0.236 4.084 4.320 0.001 0.000 0.219 108 A C 2.579 180.299 177.584 0.226 0.000 1.197 108 A CA 2.881 55.100 52.037 0.303 0.000 0.637 108 A CB -1.111 17.858 19.000 -0.052 0.000 0.827 108 A HN 0.453 nan 8.150 nan 0.000 0.450 109 A N -1.469 121.493 122.820 0.237 0.000 1.933 109 A HA -0.070 4.250 4.320 0.001 0.000 0.218 109 A C 2.297 179.991 177.584 0.183 0.000 1.175 109 A CA 2.356 54.523 52.037 0.217 0.000 0.628 109 A CB -1.217 17.992 19.000 0.349 0.000 0.814 109 A HN 0.487 nan 8.150 nan 0.000 0.444 110 T N 0.300 115.006 114.554 0.254 0.000 2.668 110 T HA -0.002 4.349 4.350 0.001 0.000 0.262 110 T C 2.320 177.116 174.700 0.160 0.000 1.045 110 T CA 1.709 63.936 62.100 0.211 0.000 1.152 110 T CB -0.628 68.403 68.868 0.272 0.000 0.864 110 T HN 0.614 nan 8.240 nan 0.000 0.419 111 A N 1.706 124.633 122.820 0.179 0.000 1.903 111 A HA -0.237 4.084 4.320 0.001 0.000 0.219 111 A C 2.201 179.835 177.584 0.085 0.000 1.191 111 A CA 2.372 54.488 52.037 0.132 0.000 0.638 111 A CB -0.722 18.364 19.000 0.143 0.000 0.823 111 A HN 0.502 nan 8.150 nan 0.000 0.451 112 K N -0.655 119.794 120.400 0.082 0.000 2.211 112 K HA -0.231 4.089 4.320 0.001 0.000 0.204 112 K C 2.217 178.792 176.600 -0.042 0.000 1.047 112 K CA 1.712 58.017 56.287 0.030 0.000 0.935 112 K CB -0.137 32.385 32.500 0.036 0.000 0.728 112 K HN 0.696 nan 8.250 nan 0.000 0.452 113 Q N -0.802 118.930 119.800 -0.112 0.000 2.311 113 Q HA -0.120 4.220 4.340 0.001 0.000 0.203 113 Q C 0.533 176.262 176.000 -0.452 0.000 0.954 113 Q CA 1.000 56.625 55.803 -0.297 0.000 0.885 113 Q CB 0.312 28.794 28.738 -0.427 0.000 0.963 113 Q HN 0.464 nan 8.270 nan 0.000 0.471 114 H N -0.607 118.446 119.070 -0.028 0.000 2.581 114 H HA 0.259 4.815 4.556 0.000 0.000 0.275 114 H C -0.348 174.947 175.328 -0.056 0.000 1.126 114 H CA 0.196 56.208 56.048 -0.059 0.000 1.097 114 H CB 0.833 30.524 29.762 -0.119 0.000 1.626 114 H HN 0.066 nan 8.280 nan 0.000 0.565 115 S N 1.567 117.284 115.700 0.028 0.000 3.436 115 S HA -0.189 4.281 4.470 0.001 0.000 0.393 115 S C 0.424 175.041 174.600 0.027 0.000 0.914 115 S CA 0.486 58.700 58.200 0.024 0.000 1.317 115 S CB -1.295 61.915 63.200 0.018 0.000 0.920 115 S HN 0.423 nan 8.310 nan 0.000 0.564 116 M N 0.648 120.267 119.600 0.032 0.000 2.762 116 M HA 0.409 4.889 4.480 0.001 0.000 0.306 116 M C 0.336 176.653 176.300 0.029 0.000 1.223 116 M CA -0.597 54.712 55.300 0.016 0.000 0.896 116 M CB 1.626 34.224 32.600 -0.003 0.000 1.684 116 M HN 0.167 nan 8.290 nan 0.000 0.491 117 T N 1.474 116.050 114.554 0.037 0.000 2.770 117 T HA 0.396 4.746 4.350 0.001 0.000 0.297 117 T C -0.306 174.400 174.700 0.011 0.000 0.997 117 T CA -0.469 61.650 62.100 0.032 0.000 0.949 117 T CB 0.717 69.621 68.868 0.060 0.000 0.941 117 T HN 0.318 nan 8.240 nan 0.000 0.457 118 V N 3.381 123.240 119.914 -0.093 0.000 2.572 118 V HA 0.488 4.609 4.120 0.001 0.000 0.291 118 V C 0.575 176.530 176.094 -0.232 0.000 1.039 118 V CA -0.462 61.694 62.300 -0.240 0.000 1.055 118 V CB 0.820 32.251 31.823 -0.653 0.000 0.969 118 V HN 1.015 nan 8.190 nan 0.000 0.482 119 A N 4.314 127.051 122.820 -0.138 0.000 2.271 119 A HA 0.777 5.098 4.320 0.001 0.000 0.317 119 A C -0.051 177.424 177.584 -0.182 0.000 1.245 119 A CA -0.232 51.739 52.037 -0.110 0.000 0.857 119 A CB 1.341 20.392 19.000 0.086 0.000 1.175 119 A HN 0.874 nan 8.150 nan 0.000 0.512 120 T N 0.415 114.830 114.554 -0.231 0.000 2.769 120 T HA 0.398 4.748 4.350 0.001 0.000 0.306 120 T C 0.686 175.343 174.700 -0.073 0.000 1.400 120 T CA -0.273 61.750 62.100 -0.128 0.000 1.007 120 T CB 1.394 70.112 68.868 -0.250 0.000 1.392 120 T HN 0.728 nan 8.240 nan 0.000 0.500 121 R N 0.511 120.970 120.500 -0.068 0.000 2.173 121 R HA 0.202 4.542 4.340 0.001 0.000 0.208 121 R C -0.375 175.769 176.300 -0.259 0.000 1.035 121 R CA 0.871 56.755 56.100 -0.360 0.000 1.004 121 R CB 0.255 30.015 30.300 -0.900 0.000 0.917 121 R HN 0.540 nan 8.270 nan 0.000 0.462 122 D N 1.009 121.342 120.400 -0.111 0.000 2.479 122 D HA 0.031 4.671 4.640 0.001 0.000 0.247 122 D C 0.315 176.667 176.300 0.085 0.000 1.119 122 D CA 0.048 54.035 54.000 -0.022 0.000 0.922 122 D CB 1.741 42.546 40.800 0.008 0.000 1.014 122 D HN 0.276 nan 8.370 nan 0.000 0.510 123 T N -1.841 112.740 114.554 0.045 0.000 3.035 123 T HA -0.048 4.303 4.350 0.001 0.000 0.268 123 T C 2.004 176.805 174.700 0.169 0.000 1.109 123 T CA 0.775 62.905 62.100 0.050 0.000 1.119 123 T CB 0.067 68.910 68.868 -0.042 0.000 0.900 123 T HN 0.270 nan 8.240 nan 0.000 0.503 124 G N 1.798 110.708 108.800 0.183 0.000 2.514 124 G HA2 -0.250 3.710 3.960 0.001 0.000 0.217 124 G HA3 -0.250 3.710 3.960 0.001 0.000 0.217 124 G C 1.869 176.846 174.900 0.128 0.000 1.198 124 G CA 1.158 46.370 45.100 0.187 0.000 0.780 124 G HN 0.563 nan 8.290 nan 0.000 0.565 125 S N 0.918 116.638 115.700 0.034 0.000 2.365 125 S HA -0.140 4.331 4.470 0.001 0.000 0.225 125 S C 2.020 176.485 174.600 -0.225 0.000 1.039 125 S CA 1.655 59.764 58.200 -0.151 0.000 1.033 125 S CB -0.442 62.568 63.200 -0.316 0.000 0.887 125 S HN 0.360 nan 8.310 nan 0.000 0.447 126 F N 0.065 119.991 119.950 -0.040 0.000 2.293 126 F HA 0.151 4.679 4.527 0.000 0.000 0.297 126 F C 1.886 177.661 175.800 -0.041 0.000 1.089 126 F CA 0.179 58.136 58.000 -0.071 0.000 1.377 126 F CB -0.645 38.270 39.000 -0.142 0.000 1.051 126 F HN 0.090 nan 8.300 nan 0.000 0.511 127 F N 0.661 120.713 119.950 0.170 0.000 2.171 127 F HA -0.171 4.356 4.527 0.001 0.000 0.300 127 F C 2.488 178.314 175.800 0.043 0.000 1.090 127 F CA 0.848 58.905 58.000 0.095 0.000 1.293 127 F CB -1.206 37.837 39.000 0.071 0.000 1.013 127 F HN -0.045 nan 8.300 nan 0.000 0.486 128 A N -0.284 122.665 122.820 0.216 0.000 1.933 128 A HA -0.038 4.283 4.320 0.001 0.000 0.218 128 A C 2.246 179.856 177.584 0.042 0.000 1.175 128 A CA 1.612 53.711 52.037 0.105 0.000 0.628 128 A CB -1.220 17.814 19.000 0.057 0.000 0.814 128 A HN 0.255 nan 8.150 nan 0.000 0.444 129 A N -1.280 121.542 122.820 0.004 0.000 2.259 129 A HA 0.296 4.617 4.320 0.001 0.000 0.208 129 A C 0.659 178.232 177.584 -0.019 0.000 1.201 129 A CA 0.928 52.943 52.037 -0.037 0.000 0.824 129 A CB -0.479 18.477 19.000 -0.074 0.000 0.838 129 A HN 0.568 nan 8.150 nan 0.000 0.485 130 D N -1.260 119.156 120.400 0.027 0.000 2.746 130 D HA -0.130 4.510 4.640 0.001 0.000 0.241 130 D C -0.896 175.440 176.300 0.059 0.000 1.140 130 D CA 0.882 54.904 54.000 0.036 0.000 0.707 130 D CB -1.480 39.288 40.800 -0.053 0.000 1.034 130 D HN 0.197 nan 8.370 nan 0.000 0.423 131 V N 1.078 121.053 119.914 0.102 0.000 2.577 131 V HA 0.755 4.876 4.120 0.001 0.000 0.303 131 V C 0.646 176.770 176.094 0.051 0.000 1.042 131 V CA -0.670 61.688 62.300 0.096 0.000 0.872 131 V CB 1.736 33.661 31.823 0.171 0.000 0.998 131 V HN 0.560 nan 8.190 nan 0.000 0.423 132 A N 4.322 127.167 122.820 0.041 0.000 2.584 132 A HA 0.425 4.746 4.320 0.001 0.000 0.239 132 A C -0.076 177.463 177.584 -0.076 0.000 1.043 132 A CA 0.824 52.870 52.037 0.016 0.000 0.756 132 A CB 0.257 19.280 19.000 0.038 0.000 0.963 132 A HN 1.440 nan 8.150 nan 0.000 0.511 133 V N 3.305 123.119 119.914 -0.167 0.000 3.040 133 V HA 0.899 5.020 4.120 0.001 0.000 0.312 133 V C -1.478 174.575 176.094 -0.069 0.000 1.115 133 V CA -0.910 61.236 62.300 -0.255 0.000 0.998 133 V CB 2.076 33.567 31.823 -0.553 0.000 1.042 133 V HN 1.167 nan 8.190 nan 0.000 0.433 134 F N 4.937 124.732 119.950 -0.258 0.000 2.607 134 F HA 0.554 5.081 4.527 0.000 0.000 0.322 134 F C -0.845 174.776 175.800 -0.298 0.000 1.176 134 F CA -0.795 57.067 58.000 -0.229 0.000 0.977 134 F CB 1.695 40.556 39.000 -0.232 0.000 1.242 134 F HN 0.641 nan 8.300 nan 0.000 0.465 135 N N 8.070 126.211 118.700 -0.932 0.000 2.462 135 N HA 0.315 5.055 4.740 0.001 0.000 0.242 135 N C -2.116 172.610 175.510 -1.307 0.000 1.010 135 N CA -2.254 50.315 53.050 -0.801 0.000 0.939 135 N CB 1.675 39.860 38.487 -0.503 0.000 1.127 135 N HN 0.377 nan 8.380 nan 0.000 0.509 136 P HA -0.016 nan 4.420 nan 0.000 0.242 136 P C 0.795 177.684 177.300 -0.686 0.000 1.197 136 P CA 0.430 62.869 63.100 -1.103 0.000 0.765 136 P CB -0.010 31.108 31.700 -0.971 0.000 0.936 137 W N -0.097 120.799 121.300 -0.673 0.000 3.180 137 W HA 0.025 4.685 4.660 0.000 0.000 0.254 137 W C 0.840 177.166 176.519 -0.323 0.000 1.318 137 W CA 0.385 57.462 57.345 -0.447 0.000 1.608 137 W CB -0.104 29.087 29.460 -0.448 0.000 1.124 137 W HN 0.173 nan 8.180 nan 0.000 0.694 138 H N -1.082 117.927 119.070 -0.102 0.000 3.247 138 H HA 0.474 5.030 4.556 0.001 0.000 0.262 138 H C 0.351 175.668 175.328 -0.018 0.000 1.646 138 H CA -0.361 55.654 56.048 -0.055 0.000 1.600 138 H CB 0.313 30.029 29.762 -0.078 0.000 1.635 138 H HN -0.216 nan 8.280 nan 0.000 0.915 139 L N -0.701 120.653 121.223 0.219 0.000 2.558 139 L HA 0.280 4.621 4.340 0.001 0.000 0.260 139 L C 0.277 177.309 176.870 0.270 0.000 1.130 139 L CA -0.558 54.403 54.840 0.202 0.000 1.049 139 L CB 0.605 42.748 42.059 0.139 0.000 1.758 139 L HN 0.699 nan 8.230 nan 0.000 0.555 140 E N -1.769 118.557 120.200 0.211 0.000 8.077 140 E HA -0.238 4.113 4.350 0.001 0.000 0.162 140 E C -0.817 175.906 176.600 0.205 0.000 1.458 140 E CA 1.016 57.528 56.400 0.187 0.000 2.527 140 E CB -0.593 29.216 29.700 0.182 0.000 1.500 140 E HN 0.840 nan 8.360 nan 0.000 0.455 141 H N 0.000 119.120 119.070 0.084 0.000 2.539 141 H HA 0.000 4.556 4.556 0.001 0.000 0.296 141 H CA 0.000 nan 56.048 nan 0.000 1.023 141 H CB 0.000 nan 29.762 nan 0.000 1.292 141 H HN 0.000 nan 8.280 nan 0.000 0.496