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 1mf8_1_B DATA FIRST_RESID 5 DATA SEQUENCE SYPLEMCSHF DADEIKRLGK RFKKLDLDNS GSLSVEEFMS LPELQQNPLV DATA SEQUENCE QRVIDIFDTD GNGEVDFKEF IEGVSQFSVK GDKEQKLRFA FRIYDMDKDG DATA SEQUENCE YISNGELFQV LKMMVGNNLK DTQLQQIVDK TIINADKDGD GRISFEEFCA DATA SEQUENCE VVGGLDIHKK MVVD 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.400 174.600 -0.333 0.000 1.055 5 S CA 0.000 57.968 58.200 -0.386 0.000 1.107 5 S CB 0.000 62.772 63.200 -0.714 0.000 0.593 6 Y N -0.649 119.657 120.300 0.009 0.000 2.805 6 Y HA -0.103 4.422 4.550 -0.042 0.000 0.044 6 Y C -1.908 174.002 175.900 0.017 0.000 2.040 6 Y CA -0.715 57.392 58.100 0.012 0.000 1.187 6 Y CB -2.344 36.123 38.460 0.013 0.000 1.859 6 Y HN 0.570 nan 8.280 nan 0.000 0.293 7 P HA 0.253 nan 4.420 nan 0.000 0.269 7 P C -0.454 176.909 177.300 0.105 0.000 1.211 7 P CA -0.327 62.836 63.100 0.105 0.000 0.781 7 P CB 1.153 32.901 31.700 0.081 0.000 0.877 8 L N 1.662 122.938 121.223 0.089 0.000 2.305 8 L HA 0.282 4.596 4.340 -0.042 0.000 0.284 8 L C 0.282 177.183 176.870 0.053 0.000 1.013 8 L CA -0.760 54.131 54.840 0.084 0.000 0.819 8 L CB 0.932 43.064 42.059 0.122 0.000 1.227 8 L HN 0.509 nan 8.230 nan 0.000 0.417 9 E N 5.708 125.927 120.200 0.031 0.000 2.266 9 E HA 0.692 5.016 4.350 -0.042 0.000 0.277 9 E C -0.811 175.779 176.600 -0.016 0.000 1.018 9 E CA -0.631 55.772 56.400 0.006 0.000 0.840 9 E CB 1.478 31.178 29.700 0.000 0.000 1.082 9 E HN 0.579 nan 8.360 nan 0.000 0.395 10 M N 1.468 121.046 119.600 -0.036 0.000 2.523 10 M HA 0.371 4.826 4.480 -0.042 0.000 0.287 10 M C -1.786 174.465 176.300 -0.082 0.000 1.160 10 M CA -1.073 54.187 55.300 -0.067 0.000 0.902 10 M CB 1.652 34.192 32.600 -0.100 0.000 1.752 10 M HN 0.626 nan 8.290 nan 0.000 0.504 11 C N 3.362 122.601 119.300 -0.103 0.000 2.239 11 C HA 0.925 5.360 4.460 -0.042 0.000 0.325 11 C C -0.018 174.857 174.990 -0.191 0.000 1.231 11 C CA 0.550 59.485 59.018 -0.139 0.000 1.652 11 C CB -0.181 27.480 27.740 -0.131 0.000 2.284 11 C HN 0.981 nan 8.230 nan 0.000 0.499 12 S N 4.395 119.950 115.700 -0.242 0.000 2.588 12 S HA 0.438 4.883 4.470 -0.042 0.000 0.269 12 S C 0.163 174.485 174.600 -0.464 0.000 1.157 12 S CA -0.623 57.366 58.200 -0.353 0.000 0.824 12 S CB 0.750 63.813 63.200 -0.229 0.000 1.126 12 S HN 0.772 nan 8.310 nan 0.000 0.464 13 H N 0.093 118.820 119.070 -0.573 0.000 2.548 13 H HA 0.224 4.754 4.556 -0.043 0.000 0.268 13 H C -0.300 174.816 175.328 -0.353 0.000 0.975 13 H CA 0.530 56.306 56.048 -0.454 0.000 1.195 13 H CB -0.079 29.393 29.762 -0.483 0.000 1.397 13 H HN 0.440 nan 8.280 nan 0.000 0.572 14 F N 2.242 122.228 119.950 0.060 0.000 2.418 14 F HA 0.114 4.620 4.527 -0.034 0.000 0.341 14 F C 1.051 176.861 175.800 0.017 0.000 1.120 14 F CA -1.296 56.725 58.000 0.035 0.000 1.232 14 F CB 0.422 39.431 39.000 0.016 0.000 1.175 14 F HN 0.149 nan 8.300 nan 0.000 0.569 15 D N 0.557 121.092 120.400 0.224 0.000 2.478 15 D HA 0.491 5.106 4.640 -0.042 0.000 0.269 15 D C 1.044 177.417 176.300 0.122 0.000 1.232 15 D CA -0.337 53.738 54.000 0.126 0.000 1.059 15 D CB 0.584 41.440 40.800 0.093 0.000 1.104 15 D HN 0.502 nan 8.370 nan 0.000 0.566 16 A N -0.301 122.569 122.820 0.084 0.000 1.940 16 A HA -0.227 4.068 4.320 -0.042 0.000 0.219 16 A C 1.837 179.465 177.584 0.074 0.000 1.176 16 A CA 1.756 53.839 52.037 0.076 0.000 0.631 16 A CB -0.873 18.160 19.000 0.056 0.000 0.814 16 A HN 0.678 nan 8.150 nan 0.000 0.446 17 D N -0.487 119.952 120.400 0.065 0.000 2.117 17 D HA -0.110 4.505 4.640 -0.042 0.000 0.198 17 D C 1.906 178.234 176.300 0.047 0.000 0.982 17 D CA 1.368 55.399 54.000 0.052 0.000 0.828 17 D CB -0.173 40.654 40.800 0.044 0.000 0.967 17 D HN 0.663 nan 8.370 nan 0.000 0.464 18 E N 0.256 120.488 120.200 0.053 0.000 2.204 18 E HA -0.078 4.247 4.350 -0.042 0.000 0.194 18 E C 2.228 178.806 176.600 -0.037 0.000 0.989 18 E CA 0.352 56.745 56.400 -0.012 0.000 0.824 18 E CB 0.098 29.808 29.700 0.015 0.000 0.756 18 E HN 0.369 nan 8.360 nan 0.000 0.477 19 I N 1.028 121.637 120.570 0.065 0.000 2.676 19 I HA -0.173 3.972 4.170 -0.042 0.000 0.259 19 I C 2.476 178.714 176.117 0.201 0.000 1.194 19 I CA 0.806 62.177 61.300 0.119 0.000 1.473 19 I CB -0.051 38.036 38.000 0.145 0.000 1.096 19 I HN -0.006 nan 8.210 nan 0.000 0.443 20 K N 1.127 121.602 120.400 0.124 0.000 2.044 20 K HA -0.029 4.266 4.320 -0.042 0.000 0.204 20 K C 2.332 178.984 176.600 0.085 0.000 1.045 20 K CA 0.695 57.041 56.287 0.099 0.000 0.951 20 K CB 0.111 32.646 32.500 0.058 0.000 0.738 20 K HN 0.115 nan 8.250 nan 0.000 0.443 21 R N 0.651 121.186 120.500 0.059 0.000 2.097 21 R HA -0.152 4.163 4.340 -0.042 0.000 0.236 21 R C 2.370 178.724 176.300 0.090 0.000 1.135 21 R CA 1.764 57.892 56.100 0.048 0.000 0.934 21 R CB -0.689 29.621 30.300 0.016 0.000 0.846 21 R HN 0.162 nan 8.270 nan 0.000 0.431 22 L N 0.038 121.326 121.223 0.109 0.000 2.191 22 L HA -0.087 4.228 4.340 -0.042 0.000 0.212 22 L C 2.516 179.634 176.870 0.413 0.000 1.103 22 L CA 1.297 56.287 54.840 0.250 0.000 0.769 22 L CB -0.624 41.527 42.059 0.153 0.000 0.908 22 L HN 0.380 nan 8.230 nan 0.000 0.438 23 G N -0.373 108.625 108.800 0.329 0.000 2.443 23 G HA2 -0.185 3.750 3.960 -0.042 0.000 0.219 23 G HA3 -0.185 3.750 3.960 -0.042 0.000 0.219 23 G C 1.757 176.653 174.900 -0.006 0.000 1.131 23 G CA 0.399 45.558 45.100 0.099 0.000 0.775 23 G HN 0.310 nan 8.290 nan 0.000 0.547 24 K N -0.168 120.263 120.400 0.052 0.000 2.067 24 K HA 0.080 4.375 4.320 -0.042 0.000 0.203 24 K C 2.708 179.325 176.600 0.028 0.000 1.048 24 K CA 0.383 56.680 56.287 0.017 0.000 0.954 24 K CB -0.037 32.472 32.500 0.015 0.000 0.737 24 K HN 0.058 nan 8.250 nan 0.000 0.444 25 R N -0.052 120.493 120.500 0.075 0.000 2.120 25 R HA -0.117 4.198 4.340 -0.042 0.000 0.234 25 R C 1.977 178.256 176.300 -0.035 0.000 1.123 25 R CA 1.295 57.424 56.100 0.049 0.000 0.975 25 R CB -0.334 30.046 30.300 0.132 0.000 0.866 25 R HN 0.150 nan 8.270 nan 0.000 0.446 26 F N 1.517 121.352 119.950 -0.191 0.000 2.234 26 F HA -0.129 4.357 4.527 -0.068 0.000 0.299 26 F C 1.659 177.282 175.800 -0.295 0.000 1.087 26 F CA 1.459 59.222 58.000 -0.395 0.000 1.340 26 F CB 0.179 38.989 39.000 -0.315 0.000 1.031 26 F HN -0.159 nan 8.300 nan 0.000 0.500 27 K N -0.071 120.308 120.400 -0.035 0.000 2.155 27 K HA -0.143 4.152 4.320 -0.042 0.000 0.203 27 K C 2.091 178.601 176.600 -0.150 0.000 1.052 27 K CA 1.042 57.277 56.287 -0.087 0.000 0.948 27 K CB -0.108 32.357 32.500 -0.058 0.000 0.728 27 K HN 0.163 nan 8.250 nan 0.000 0.448 28 K N 0.875 121.192 120.400 -0.139 0.000 2.103 28 K HA -0.029 4.265 4.320 -0.042 0.000 0.204 28 K C 1.834 178.319 176.600 -0.193 0.000 1.052 28 K CA 0.795 57.003 56.287 -0.132 0.000 0.945 28 K CB 0.140 32.586 32.500 -0.089 0.000 0.722 28 K HN 0.031 nan 8.250 nan 0.000 0.443 29 L N 0.478 121.525 121.223 -0.293 0.000 2.240 29 L HA -0.047 4.268 4.340 -0.042 0.000 0.211 29 L C 0.756 177.357 176.870 -0.448 0.000 1.106 29 L CA 0.268 54.873 54.840 -0.391 0.000 0.793 29 L CB -0.054 41.667 42.059 -0.564 0.000 0.927 29 L HN 0.063 nan 8.230 nan 0.000 0.446 30 D N 0.700 120.817 120.400 -0.472 0.000 2.441 30 D HA 0.008 4.623 4.640 -0.042 0.000 0.243 30 D C 0.978 177.137 176.300 -0.234 0.000 1.257 30 D CA 0.096 53.854 54.000 -0.403 0.000 1.027 30 D CB 0.918 41.503 40.800 -0.359 0.000 1.084 30 D HN -0.057 nan 8.370 nan 0.000 0.514 31 L N 3.424 124.524 121.223 -0.206 0.000 1.976 31 L HA -0.154 4.161 4.340 -0.042 0.000 0.209 31 L C 1.598 178.408 176.870 -0.099 0.000 1.071 31 L CA 1.776 56.534 54.840 -0.136 0.000 0.746 31 L CB -0.222 41.767 42.059 -0.117 0.000 0.890 31 L HN 0.386 nan 8.230 nan 0.000 0.432 32 D N -1.892 118.454 120.400 -0.090 0.000 2.325 32 D HA -0.072 4.543 4.640 -0.042 0.000 0.234 32 D C 0.192 176.459 176.300 -0.054 0.000 1.122 32 D CA 0.035 53.999 54.000 -0.060 0.000 0.850 32 D CB -1.313 39.460 40.800 -0.045 0.000 0.921 32 D HN 0.531 nan 8.370 nan 0.000 0.513 33 N N -0.132 118.525 118.700 -0.072 0.000 2.708 33 N HA -0.244 4.470 4.740 -0.042 0.000 0.251 33 N C 0.287 175.781 175.510 -0.025 0.000 1.017 33 N CA 0.717 53.734 53.050 -0.055 0.000 0.742 33 N CB -1.007 37.453 38.487 -0.045 0.000 0.943 33 N HN 0.416 nan 8.380 nan 0.000 0.539 34 S N -1.760 113.927 115.700 -0.021 0.000 2.575 34 S HA 0.335 4.780 4.470 -0.042 0.000 0.215 34 S C 1.681 176.313 174.600 0.053 0.000 0.966 34 S CA 0.360 58.567 58.200 0.011 0.000 0.911 34 S CB 0.746 63.951 63.200 0.008 0.000 0.780 34 S HN 0.842 nan 8.310 nan 0.000 0.514 35 G N 0.973 109.825 108.800 0.087 0.000 2.179 35 G HA2 -0.246 3.689 3.960 -0.042 0.000 0.260 35 G HA3 -0.246 3.689 3.960 -0.042 0.000 0.260 35 G C 0.078 175.170 174.900 0.320 0.000 0.977 35 G CA 0.201 45.414 45.100 0.188 0.000 0.641 35 G HN 1.632 nan 8.290 nan 0.000 0.533 36 S N -0.827 115.001 115.700 0.213 0.000 2.575 36 S HA 0.741 5.186 4.470 -0.042 0.000 0.278 36 S C -0.820 173.803 174.600 0.039 0.000 1.139 36 S CA -0.994 57.352 58.200 0.242 0.000 0.954 36 S CB 2.476 65.784 63.200 0.180 0.000 1.054 36 S HN 0.675 nan 8.310 nan 0.000 0.483 37 L N 3.718 124.942 121.223 0.001 0.000 2.319 37 L HA 0.513 4.828 4.340 -0.042 0.000 0.280 37 L C 0.777 177.670 176.870 0.038 0.000 1.099 37 L CA 0.583 55.292 54.840 -0.219 0.000 0.828 37 L CB 1.020 42.790 42.059 -0.482 0.000 1.150 37 L HN 0.998 nan 8.230 nan 0.000 0.442 38 S N 2.428 118.114 115.700 -0.023 0.000 2.687 38 S HA 0.439 4.884 4.470 -0.042 0.000 0.283 38 S C 1.138 175.863 174.600 0.208 0.000 1.170 38 S CA -0.854 57.403 58.200 0.096 0.000 1.008 38 S CB 1.443 64.660 63.200 0.029 0.000 1.026 38 S HN 0.270 nan 8.310 nan 0.000 0.541 39 V N 1.173 121.214 119.914 0.212 0.000 2.427 39 V HA -0.130 3.965 4.120 -0.042 0.000 0.248 39 V C 2.745 178.930 176.094 0.153 0.000 1.051 39 V CA 2.251 64.684 62.300 0.223 0.000 1.048 39 V CB -1.148 30.737 31.823 0.103 0.000 0.666 39 V HN 1.057 nan 8.190 nan 0.000 0.456 40 E N 0.136 120.383 120.200 0.077 0.000 2.153 40 E HA -0.254 4.071 4.350 -0.042 0.000 0.194 40 E C 2.146 178.754 176.600 0.013 0.000 0.988 40 E CA 1.399 57.822 56.400 0.037 0.000 0.811 40 E CB -0.012 29.696 29.700 0.014 0.000 0.746 40 E HN 0.708 nan 8.360 nan 0.000 0.466 41 E N -0.642 119.545 120.200 -0.021 0.000 2.107 41 E HA -0.141 4.184 4.350 -0.042 0.000 0.191 41 E C 1.730 178.244 176.600 -0.144 0.000 0.982 41 E CA 0.758 57.081 56.400 -0.127 0.000 0.809 41 E CB -0.053 29.504 29.700 -0.238 0.000 0.756 41 E HN 0.261 nan 8.360 nan 0.000 0.459 42 F N 0.388 120.303 119.950 -0.057 0.000 2.113 42 F HA -0.124 4.386 4.527 -0.030 0.000 0.297 42 F C 2.177 177.954 175.800 -0.039 0.000 1.103 42 F CA 0.921 58.894 58.000 -0.045 0.000 1.248 42 F CB -0.073 38.908 39.000 -0.031 0.000 0.999 42 F HN 0.021 nan 8.300 nan 0.000 0.475 43 M N -0.558 119.141 119.600 0.165 0.000 2.700 43 M HA -0.096 4.358 4.480 -0.042 0.000 0.249 43 M C 1.937 178.259 176.300 0.036 0.000 1.082 43 M CA 0.772 56.120 55.300 0.080 0.000 1.077 43 M CB -1.460 31.173 32.600 0.055 0.000 1.477 43 M HN -0.003 nan 8.290 nan 0.000 0.529 44 S N 0.554 116.262 115.700 0.014 0.000 2.474 44 S HA 0.027 4.471 4.470 -0.042 0.000 0.235 44 S C 0.792 175.386 174.600 -0.010 0.000 0.997 44 S CA 0.392 58.583 58.200 -0.015 0.000 0.949 44 S CB -0.191 62.978 63.200 -0.051 0.000 0.766 44 S HN 0.329 nan 8.310 nan 0.000 0.517 45 L N 1.716 122.943 121.223 0.007 0.000 2.290 45 L HA 0.280 4.595 4.340 -0.042 0.000 0.284 45 L C -1.690 175.188 176.870 0.013 0.000 1.078 45 L CA -1.664 53.182 54.840 0.009 0.000 0.815 45 L CB 0.552 42.626 42.059 0.024 0.000 1.162 45 L HN -0.118 nan 8.230 nan 0.000 0.435 46 P HA -0.133 nan 4.420 nan 0.000 0.217 46 P C 0.864 178.168 177.300 0.007 0.000 1.150 46 P CA 1.068 64.171 63.100 0.005 0.000 0.832 46 P CB 0.250 31.951 31.700 0.001 0.000 0.787 47 E N -0.928 119.277 120.200 0.009 0.000 2.265 47 E HA -0.123 4.202 4.350 -0.042 0.000 0.196 47 E C 1.360 177.965 176.600 0.009 0.000 0.996 47 E CA 0.719 57.124 56.400 0.008 0.000 0.832 47 E CB -0.487 29.218 29.700 0.008 0.000 0.756 47 E HN 0.224 nan 8.360 nan 0.000 0.491 48 L N 0.574 121.807 121.223 0.015 0.000 2.509 48 L HA -0.041 4.274 4.340 -0.042 0.000 0.222 48 L C 1.928 178.803 176.870 0.008 0.000 1.123 48 L CA 0.945 55.794 54.840 0.015 0.000 0.856 48 L CB 0.079 42.162 42.059 0.040 0.000 0.985 48 L HN 0.004 nan 8.230 nan 0.000 0.456 49 Q N -0.958 118.847 119.800 0.009 0.000 2.369 49 Q HA -0.110 4.204 4.340 -0.042 0.000 0.206 49 Q C 0.646 176.647 176.000 0.001 0.000 0.963 49 Q CA 0.548 56.354 55.803 0.006 0.000 0.894 49 Q CB 0.159 28.901 28.738 0.006 0.000 0.965 49 Q HN 0.218 nan 8.270 nan 0.000 0.475 50 Q N 1.114 120.914 119.800 -0.000 0.000 2.769 50 Q HA 0.220 4.535 4.340 -0.042 0.000 0.375 50 Q C -1.513 174.484 176.000 -0.005 0.000 0.996 50 Q CA -0.184 55.618 55.803 -0.002 0.000 1.042 50 Q CB 0.305 29.043 28.738 0.000 0.000 1.329 50 Q HN 0.024 nan 8.270 nan 0.000 0.427 51 N N 0.655 119.349 118.700 -0.010 0.000 2.542 51 N HA 0.273 4.987 4.740 -0.042 0.000 0.288 51 N C -2.530 172.966 175.510 -0.024 0.000 1.115 51 N CA -1.317 51.723 53.050 -0.016 0.000 0.924 51 N CB 1.923 40.397 38.487 -0.022 0.000 1.526 51 N HN 0.012 nan 8.380 nan 0.000 0.515 52 P HA 0.201 nan 4.420 nan 0.000 0.237 52 P C 0.751 178.026 177.300 -0.042 0.000 1.178 52 P CA 0.581 63.665 63.100 -0.026 0.000 0.766 52 P CB 0.446 32.135 31.700 -0.019 0.000 0.876 53 L N -2.199 118.995 121.223 -0.048 0.000 2.808 53 L HA 0.123 4.437 4.340 -0.042 0.000 0.246 53 L C 1.783 178.595 176.870 -0.097 0.000 1.153 53 L CA -0.100 54.700 54.840 -0.066 0.000 0.956 53 L CB -0.043 41.990 42.059 -0.043 0.000 1.270 53 L HN -0.222 nan 8.230 nan 0.000 0.528 54 V N 0.250 120.101 119.914 -0.104 0.000 2.295 54 V HA -0.304 3.791 4.120 -0.042 0.000 0.246 54 V C 2.513 178.484 176.094 -0.206 0.000 1.049 54 V CA 2.025 64.227 62.300 -0.163 0.000 1.024 54 V CB -0.239 31.511 31.823 -0.123 0.000 0.648 54 V HN 0.466 nan 8.190 nan 0.000 0.447 55 Q N -0.340 119.374 119.800 -0.142 0.000 2.291 55 Q HA -0.144 4.171 4.340 -0.042 0.000 0.205 55 Q C 2.215 178.132 176.000 -0.139 0.000 0.970 55 Q CA 1.420 57.143 55.803 -0.134 0.000 0.876 55 Q CB -0.131 28.559 28.738 -0.080 0.000 0.935 55 Q HN 0.369 nan 8.270 nan 0.000 0.455 56 R N -0.807 119.609 120.500 -0.139 0.000 2.062 56 R HA 0.010 4.324 4.340 -0.042 0.000 0.229 56 R C 2.206 178.408 176.300 -0.164 0.000 1.128 56 R CA 1.201 57.213 56.100 -0.148 0.000 0.960 56 R CB -1.012 29.192 30.300 -0.161 0.000 0.855 56 R HN 0.235 nan 8.270 nan 0.000 0.432 57 V N 1.828 121.637 119.914 -0.176 0.000 2.233 57 V HA -0.249 3.845 4.120 -0.042 0.000 0.247 57 V C 2.482 178.400 176.094 -0.294 0.000 1.050 57 V CA 1.856 64.041 62.300 -0.191 0.000 1.010 57 V CB -0.574 31.066 31.823 -0.306 0.000 0.637 57 V HN 0.181 nan 8.190 nan 0.000 0.444 58 I N 0.581 120.909 120.570 -0.402 0.000 2.194 58 I HA -0.289 3.855 4.170 -0.042 0.000 0.246 58 I C 2.350 178.425 176.117 -0.069 0.000 1.093 58 I CA 2.139 63.234 61.300 -0.341 0.000 1.355 58 I CB -0.473 37.279 38.000 -0.413 0.000 1.046 58 I HN 0.389 nan 8.210 nan 0.000 0.413 59 D N 0.751 121.109 120.400 -0.070 0.000 2.348 59 D HA -0.068 4.547 4.640 -0.042 0.000 0.216 59 D C 1.995 178.306 176.300 0.018 0.000 0.970 59 D CA 0.911 54.902 54.000 -0.014 0.000 0.889 59 D CB 0.126 40.900 40.800 -0.043 0.000 0.912 59 D HN 0.365 nan 8.370 nan 0.000 0.524 60 I N -0.735 119.854 120.570 0.032 0.000 2.867 60 I HA -0.103 4.042 4.170 -0.042 0.000 0.265 60 I C 1.487 177.784 176.117 0.300 0.000 1.162 60 I CA 0.069 61.413 61.300 0.074 0.000 1.471 60 I CB -0.006 37.953 38.000 -0.067 0.000 1.123 60 I HN -0.116 nan 8.210 nan 0.000 0.440 61 F N 1.118 121.119 119.950 0.085 0.000 2.325 61 F HA -0.091 4.409 4.527 -0.046 0.000 0.299 61 F C 1.188 177.065 175.800 0.129 0.000 1.090 61 F CA 0.532 58.622 58.000 0.149 0.000 1.392 61 F CB -0.592 38.516 39.000 0.180 0.000 1.053 61 F HN -0.008 nan 8.300 nan 0.000 0.521 62 D N -0.195 120.375 120.400 0.283 0.000 2.455 62 D HA 0.056 4.670 4.640 -0.042 0.000 0.234 62 D C 1.053 177.425 176.300 0.120 0.000 1.224 62 D CA 0.345 54.457 54.000 0.187 0.000 0.999 62 D CB 0.318 41.203 40.800 0.143 0.000 1.072 62 D HN 0.041 nan 8.370 nan 0.000 0.514 63 T N 1.046 115.664 114.554 0.106 0.000 2.904 63 T HA -0.139 4.186 4.350 -0.042 0.000 0.267 63 T C 1.043 175.773 174.700 0.049 0.000 1.059 63 T CA 0.987 63.124 62.100 0.062 0.000 1.137 63 T CB -0.023 68.871 68.868 0.044 0.000 0.879 63 T HN 0.521 nan 8.240 nan 0.000 0.467 64 D N 0.747 121.184 120.400 0.061 0.000 2.388 64 D HA 0.206 4.821 4.640 -0.042 0.000 0.221 64 D C 1.166 177.496 176.300 0.050 0.000 1.133 64 D CA -0.149 53.881 54.000 0.049 0.000 0.831 64 D CB -0.840 39.991 40.800 0.051 0.000 0.962 64 D HN 0.310 nan 8.370 nan 0.000 0.502 65 G N 2.546 111.379 108.800 0.054 0.000 2.412 65 G HA2 -0.355 3.580 3.960 -0.042 0.000 0.297 65 G HA3 -0.355 3.580 3.960 -0.042 0.000 0.297 65 G C 0.591 175.521 174.900 0.051 0.000 0.965 65 G CA 0.671 45.801 45.100 0.049 0.000 1.134 65 G HN 0.610 nan 8.290 nan 0.000 0.511 66 N N -0.225 118.515 118.700 0.066 0.000 2.177 66 N HA 0.302 5.016 4.740 -0.042 0.000 0.218 66 N C 1.489 177.042 175.510 0.071 0.000 1.182 66 N CA 0.700 53.788 53.050 0.064 0.000 0.882 66 N CB 0.207 38.736 38.487 0.069 0.000 1.052 66 N HN 1.446 nan 8.380 nan 0.000 0.519 67 G N 0.250 109.096 108.800 0.077 0.000 2.162 67 G HA2 -0.261 3.674 3.960 -0.042 0.000 0.260 67 G HA3 -0.261 3.674 3.960 -0.042 0.000 0.260 67 G C -0.437 174.532 174.900 0.114 0.000 0.976 67 G CA 0.480 45.628 45.100 0.081 0.000 0.655 67 G HN 0.542 nan 8.290 nan 0.000 0.533 68 E N -1.373 118.913 120.200 0.143 0.000 2.383 68 E HA 0.543 4.868 4.350 -0.042 0.000 0.275 68 E C -0.990 175.766 176.600 0.259 0.000 0.918 68 E CA -1.001 55.514 56.400 0.192 0.000 0.764 68 E CB 2.717 32.508 29.700 0.152 0.000 1.252 68 E HN 0.103 nan 8.360 nan 0.000 0.449 69 V N 3.036 123.170 119.914 0.367 0.000 2.293 69 V HA 0.079 4.174 4.120 -0.042 0.000 0.275 69 V C -0.185 176.228 176.094 0.532 0.000 1.021 69 V CA -0.571 62.018 62.300 0.481 0.000 0.815 69 V CB 0.405 32.671 31.823 0.738 0.000 1.025 69 V HN 0.687 nan 8.190 nan 0.000 0.448 70 D N 2.894 123.541 120.400 0.411 0.000 2.356 70 D HA 0.014 4.629 4.640 -0.042 0.000 0.258 70 D C 1.086 177.578 176.300 0.321 0.000 1.279 70 D CA -0.340 53.903 54.000 0.406 0.000 1.016 70 D CB 0.510 41.449 40.800 0.233 0.000 1.107 70 D HN 0.223 nan 8.370 nan 0.000 0.544 71 F N -0.447 119.349 119.950 -0.256 0.000 2.259 71 F HA 0.031 4.554 4.527 -0.006 0.000 0.298 71 F C 2.115 177.818 175.800 -0.162 0.000 1.088 71 F CA 1.163 58.779 58.000 -0.641 0.000 1.358 71 F CB -0.225 38.357 39.000 -0.698 0.000 1.040 71 F HN 0.357 nan 8.300 nan 0.000 0.505 72 K N 0.443 120.800 120.400 -0.072 0.000 2.025 72 K HA -0.169 4.125 4.320 -0.042 0.000 0.207 72 K C 1.915 178.462 176.600 -0.088 0.000 1.049 72 K CA 1.802 58.010 56.287 -0.131 0.000 0.933 72 K CB -0.188 32.294 32.500 -0.029 0.000 0.714 72 K HN 0.321 nan 8.250 nan 0.000 0.438 73 E N -0.203 120.021 120.200 0.040 0.000 2.077 73 E HA -0.198 4.127 4.350 -0.042 0.000 0.193 73 E C 1.868 178.493 176.600 0.041 0.000 0.989 73 E CA 1.205 57.649 56.400 0.072 0.000 0.800 73 E CB -0.213 29.607 29.700 0.199 0.000 0.746 73 E HN 0.289 nan 8.360 nan 0.000 0.452 74 F N 1.726 121.708 119.950 0.053 0.000 2.075 74 F HA -0.208 4.302 4.527 -0.029 0.000 0.297 74 F C 2.049 177.795 175.800 -0.091 0.000 1.113 74 F CA 1.168 59.256 58.000 0.146 0.000 1.218 74 F CB -0.084 39.197 39.000 0.467 0.000 0.984 74 F HN -0.091 nan 8.300 nan 0.000 0.472 75 I N 0.934 121.400 120.570 -0.173 0.000 2.099 75 I HA -0.288 3.856 4.170 -0.042 0.000 0.239 75 I C 2.281 178.321 176.117 -0.127 0.000 1.066 75 I CA 1.792 62.951 61.300 -0.236 0.000 1.324 75 I CB -1.497 36.270 38.000 -0.389 0.000 1.037 75 I HN 0.303 nan 8.210 nan 0.000 0.401 76 E N 0.337 120.429 120.200 -0.179 0.000 2.265 76 E HA -0.157 4.168 4.350 -0.042 0.000 0.196 76 E C 2.175 178.643 176.600 -0.220 0.000 0.996 76 E CA 1.075 57.379 56.400 -0.160 0.000 0.832 76 E CB -0.285 29.332 29.700 -0.139 0.000 0.756 76 E HN 0.607 nan 8.360 nan 0.000 0.491 77 G N 0.655 109.159 108.800 -0.493 0.000 2.453 77 G HA2 -0.110 3.825 3.960 -0.042 0.000 0.215 77 G HA3 -0.110 3.825 3.960 -0.042 0.000 0.215 77 G C 1.645 176.276 174.900 -0.448 0.000 1.147 77 G CA -0.009 44.582 45.100 -0.848 0.000 0.802 77 G HN 0.105 nan 8.290 nan 0.000 0.535 78 V N 0.953 120.635 119.914 -0.386 0.000 2.970 78 V HA -0.071 4.024 4.120 -0.042 0.000 0.260 78 V C 2.862 179.154 176.094 0.330 0.000 1.100 78 V CA 1.816 64.093 62.300 -0.038 0.000 1.122 78 V CB 0.373 32.024 31.823 -0.286 0.000 0.721 78 V HN 0.458 nan 8.190 nan 0.000 0.483 79 S N -0.289 115.536 115.700 0.208 0.000 2.436 79 S HA -0.159 4.286 4.470 -0.042 0.000 0.228 79 S C 2.005 176.603 174.600 -0.004 0.000 1.014 79 S CA 0.777 58.977 58.200 -0.002 0.000 0.950 79 S CB -0.104 62.974 63.200 -0.203 0.000 0.784 79 S HN 0.606 nan 8.310 nan 0.000 0.504 80 Q N 0.293 120.102 119.800 0.016 0.000 2.234 80 Q HA -0.055 4.260 4.340 -0.042 0.000 0.206 80 Q C 1.141 176.855 176.000 -0.477 0.000 0.980 80 Q CA 1.208 56.864 55.803 -0.244 0.000 0.869 80 Q CB -0.613 27.895 28.738 -0.383 0.000 0.912 80 Q HN 0.729 nan 8.270 nan 0.000 0.436 81 F N 0.173 120.036 119.950 -0.146 0.000 2.749 81 F HA 0.214 4.717 4.527 -0.040 0.000 0.300 81 F C 1.189 176.941 175.800 -0.079 0.000 1.103 81 F CA -0.636 57.289 58.000 -0.123 0.000 1.342 81 F CB -0.165 38.761 39.000 -0.122 0.000 1.098 81 F HN -0.254 nan 8.300 nan 0.000 0.586 82 S N 1.157 116.894 115.700 0.062 0.000 2.593 82 S HA 0.012 4.457 4.470 -0.042 0.000 0.300 82 S C 1.811 176.355 174.600 -0.093 0.000 1.267 82 S CA 0.048 58.247 58.200 -0.001 0.000 1.065 82 S CB 0.655 63.689 63.200 -0.277 0.000 0.807 82 S HN 0.284 nan 8.310 nan 0.000 0.499 83 V N 4.069 123.973 119.914 -0.017 0.000 2.439 83 V HA -0.194 3.901 4.120 -0.042 0.000 0.253 83 V C 1.909 177.947 176.094 -0.094 0.000 1.074 83 V CA 1.969 64.249 62.300 -0.033 0.000 1.076 83 V CB -0.870 30.955 31.823 0.003 0.000 0.664 83 V HN 0.899 nan 8.190 nan 0.000 0.461 84 K N 1.727 122.029 120.400 -0.165 0.000 2.515 84 K HA 0.158 4.453 4.320 -0.042 0.000 0.196 84 K C 1.273 177.652 176.600 -0.367 0.000 1.038 84 K CA 0.512 56.668 56.287 -0.218 0.000 0.967 84 K CB -0.412 31.977 32.500 -0.185 0.000 0.780 84 K HN 0.672 nan 8.250 nan 0.000 0.483 85 G N 2.297 110.841 108.800 -0.427 0.000 2.441 85 G HA2 0.046 3.981 3.960 -0.042 0.000 0.243 85 G HA3 0.046 3.981 3.960 -0.042 0.000 0.243 85 G C -0.527 174.299 174.900 -0.122 0.000 1.281 85 G CA -0.517 44.373 45.100 -0.350 0.000 0.854 85 G HN 0.121 nan 8.290 nan 0.000 0.560 86 D N 0.563 120.924 120.400 -0.064 0.000 2.356 86 D HA 0.179 4.794 4.640 -0.042 0.000 0.258 86 D C 1.485 177.782 176.300 -0.004 0.000 1.279 86 D CA -0.544 53.447 54.000 -0.015 0.000 1.016 86 D CB 0.998 41.791 40.800 -0.011 0.000 1.107 86 D HN 0.423 nan 8.370 nan 0.000 0.544 87 K N -0.186 120.174 120.400 -0.066 0.000 2.021 87 K HA -0.179 4.116 4.320 -0.042 0.000 0.205 87 K C 1.910 178.407 176.600 -0.171 0.000 1.047 87 K CA 0.961 57.068 56.287 -0.301 0.000 0.943 87 K CB -0.055 32.176 32.500 -0.447 0.000 0.725 87 K HN 0.563 nan 8.250 nan 0.000 0.439 88 E N 0.773 120.936 120.200 -0.061 0.000 2.097 88 E HA -0.331 3.994 4.350 -0.042 0.000 0.196 88 E C 2.093 178.736 176.600 0.070 0.000 1.000 88 E CA 1.626 58.060 56.400 0.057 0.000 0.804 88 E CB -0.092 29.643 29.700 0.059 0.000 0.740 88 E HN 0.413 nan 8.360 nan 0.000 0.454 89 Q N 0.150 119.955 119.800 0.009 0.000 2.124 89 Q HA -0.167 4.148 4.340 -0.042 0.000 0.202 89 Q C 1.929 177.946 176.000 0.029 0.000 0.977 89 Q CA 1.668 57.468 55.803 -0.005 0.000 0.850 89 Q CB 0.101 28.822 28.738 -0.029 0.000 0.901 89 Q HN 0.229 nan 8.270 nan 0.000 0.429 90 K N -0.377 120.045 120.400 0.036 0.000 2.296 90 K HA -0.069 4.226 4.320 -0.042 0.000 0.200 90 K C 1.819 178.551 176.600 0.220 0.000 1.048 90 K CA 0.421 56.752 56.287 0.073 0.000 0.966 90 K CB 0.211 32.778 32.500 0.112 0.000 0.754 90 K HN 0.143 nan 8.250 nan 0.000 0.466 91 L N 0.030 121.408 121.223 0.257 0.000 2.102 91 L HA -0.050 4.265 4.340 -0.042 0.000 0.202 91 L C 2.382 179.573 176.870 0.535 0.000 1.076 91 L CA 0.879 55.978 54.840 0.432 0.000 0.761 91 L CB -0.205 42.107 42.059 0.421 0.000 0.921 91 L HN -0.041 nan 8.230 nan 0.000 0.444 92 R N -0.046 120.695 120.500 0.401 0.000 2.112 92 R HA -0.280 4.035 4.340 -0.042 0.000 0.242 92 R C 2.211 178.622 176.300 0.186 0.000 1.137 92 R CA 2.042 58.235 56.100 0.155 0.000 0.944 92 R CB -0.984 29.225 30.300 -0.151 0.000 0.857 92 R HN 0.267 nan 8.270 nan 0.000 0.435 93 F N 0.349 120.328 119.950 0.048 0.000 2.095 93 F HA -0.165 4.336 4.527 -0.042 0.000 0.298 93 F C 2.079 177.924 175.800 0.075 0.000 1.104 93 F CA 1.880 59.890 58.000 0.018 0.000 1.232 93 F CB -0.679 38.251 39.000 -0.118 0.000 0.987 93 F HN 0.172 nan 8.300 nan 0.000 0.475 94 A N -0.048 122.967 122.820 0.325 0.000 1.877 94 A HA -0.250 4.045 4.320 -0.042 0.000 0.216 94 A C 2.128 179.768 177.584 0.092 0.000 1.186 94 A CA 1.611 53.821 52.037 0.289 0.000 0.620 94 A CB -1.680 17.628 19.000 0.513 0.000 0.822 94 A HN 0.527 nan 8.150 nan 0.000 0.443 95 F N 0.863 120.731 119.950 -0.135 0.000 2.192 95 F HA -0.209 4.293 4.527 -0.043 0.000 0.301 95 F C 2.284 177.920 175.800 -0.273 0.000 1.079 95 F CA 1.927 59.604 58.000 -0.537 0.000 1.303 95 F CB -0.165 38.710 39.000 -0.209 0.000 1.024 95 F HN 0.151 nan 8.300 nan 0.000 0.494 96 R N -0.292 120.062 120.500 -0.244 0.000 2.189 96 R HA -0.060 4.254 4.340 -0.042 0.000 0.218 96 R C 1.976 178.007 176.300 -0.448 0.000 1.074 96 R CA 0.781 56.665 56.100 -0.359 0.000 0.991 96 R CB -0.225 29.875 30.300 -0.335 0.000 0.883 96 R HN 0.288 nan 8.270 nan 0.000 0.457 97 I N 0.003 120.257 120.570 -0.527 0.000 2.756 97 I HA -0.216 3.929 4.170 -0.042 0.000 0.262 97 I C 1.190 176.889 176.117 -0.696 0.000 1.225 97 I CA 1.579 62.514 61.300 -0.608 0.000 1.472 97 I CB -0.579 37.026 38.000 -0.659 0.000 1.094 97 I HN 0.156 nan 8.210 nan 0.000 0.454 98 Y N 0.021 120.126 120.300 -0.324 0.000 2.464 98 Y HA 0.110 4.635 4.550 -0.041 0.000 0.288 98 Y C 1.095 176.802 175.900 -0.322 0.000 1.133 98 Y CA -0.650 57.273 58.100 -0.295 0.000 1.223 98 Y CB -0.269 37.996 38.460 -0.325 0.000 1.187 98 Y HN -0.004 nan 8.280 nan 0.000 0.539 99 D N 0.552 120.740 120.400 -0.353 0.000 2.359 99 D HA 0.080 4.695 4.640 -0.042 0.000 0.250 99 D C 0.882 177.073 176.300 -0.182 0.000 1.264 99 D CA 0.319 54.142 54.000 -0.296 0.000 0.911 99 D CB 0.383 40.920 40.800 -0.438 0.000 1.056 99 D HN 0.193 nan 8.370 nan 0.000 0.499 100 M N 1.744 121.281 119.600 -0.105 0.000 2.160 100 M HA -0.049 4.406 4.480 -0.042 0.000 0.264 100 M C 1.115 177.384 176.300 -0.053 0.000 1.073 100 M CA 0.966 56.219 55.300 -0.078 0.000 1.142 100 M CB -0.134 32.440 32.600 -0.044 0.000 1.358 100 M HN 0.339 nan 8.290 nan 0.000 0.422 101 D N 0.065 120.447 120.400 -0.030 0.000 2.324 101 D HA 0.002 4.617 4.640 -0.042 0.000 0.235 101 D C -0.284 176.010 176.300 -0.010 0.000 1.095 101 D CA 0.066 54.060 54.000 -0.010 0.000 0.871 101 D CB -0.536 40.270 40.800 0.010 0.000 0.906 101 D HN 0.227 nan 8.370 nan 0.000 0.522 102 K N 0.269 120.648 120.400 -0.034 0.000 3.078 102 K HA -0.207 4.088 4.320 -0.042 0.000 0.261 102 K C -0.121 176.473 176.600 -0.011 0.000 0.947 102 K CA 0.952 57.218 56.287 -0.034 0.000 0.702 102 K CB -1.361 31.120 32.500 -0.031 0.000 1.318 102 K HN 0.571 nan 8.250 nan 0.000 0.473 103 D N -0.507 119.901 120.400 0.013 0.000 2.349 103 D HA 0.073 4.688 4.640 -0.042 0.000 0.214 103 D C 1.144 177.425 176.300 -0.031 0.000 1.063 103 D CA 0.654 54.684 54.000 0.050 0.000 0.847 103 D CB 0.246 41.126 40.800 0.133 0.000 0.933 103 D HN 0.459 nan 8.370 nan 0.000 0.513 104 G N -0.038 108.712 108.800 -0.084 0.000 2.143 104 G HA2 -0.257 3.678 3.960 -0.042 0.000 0.249 104 G HA3 -0.257 3.678 3.960 -0.042 0.000 0.249 104 G C -0.547 174.081 174.900 -0.454 0.000 0.981 104 G CA 0.169 45.135 45.100 -0.223 0.000 0.665 104 G HN 0.356 nan 8.290 nan 0.000 0.528 105 Y N -0.646 119.800 120.300 0.244 0.000 2.433 105 Y HA 0.593 5.118 4.550 -0.041 0.000 0.337 105 Y C 0.497 176.435 175.900 0.064 0.000 1.026 105 Y CA -1.482 56.757 58.100 0.232 0.000 1.037 105 Y CB 1.285 39.832 38.460 0.146 0.000 1.245 105 Y HN 0.123 nan 8.280 nan 0.000 0.443 106 I N 3.773 124.453 120.570 0.183 0.000 2.352 106 I HA 0.265 4.410 4.170 -0.042 0.000 0.290 106 I C 0.354 176.531 176.117 0.100 0.000 1.036 106 I CA -0.196 61.115 61.300 0.018 0.000 1.336 106 I CB 0.675 38.640 38.000 -0.058 0.000 1.407 106 I HN 0.655 nan 8.210 nan 0.000 0.497 107 S N 4.345 120.090 115.700 0.076 0.000 2.730 107 S HA 0.220 4.665 4.470 -0.042 0.000 0.284 107 S C 0.889 175.532 174.600 0.071 0.000 1.153 107 S CA -0.783 57.462 58.200 0.075 0.000 0.995 107 S CB 1.519 64.757 63.200 0.064 0.000 1.058 107 S HN 0.674 nan 8.310 nan 0.000 0.552 108 N N 0.943 119.681 118.700 0.065 0.000 2.166 108 N HA -0.072 4.643 4.740 -0.042 0.000 0.186 108 N C 1.689 177.263 175.510 0.107 0.000 1.019 108 N CA 1.933 55.029 53.050 0.077 0.000 0.856 108 N CB -1.188 37.331 38.487 0.053 0.000 0.993 108 N HN 0.809 nan 8.380 nan 0.000 0.426 109 G N 0.264 109.108 108.800 0.074 0.000 2.408 109 G HA2 -0.121 3.813 3.960 -0.042 0.000 0.215 109 G HA3 -0.121 3.813 3.960 -0.042 0.000 0.215 109 G C 1.496 176.472 174.900 0.127 0.000 1.156 109 G CA 0.277 45.420 45.100 0.072 0.000 0.793 109 G HN 0.413 nan 8.290 nan 0.000 0.535 110 E N -0.269 119.988 120.200 0.095 0.000 2.072 110 E HA -0.060 4.264 4.350 -0.042 0.000 0.191 110 E C 2.392 179.068 176.600 0.127 0.000 0.985 110 E CA 0.518 56.971 56.400 0.089 0.000 0.801 110 E CB -0.119 29.609 29.700 0.047 0.000 0.750 110 E HN 0.318 nan 8.360 nan 0.000 0.452 111 L N 0.315 121.617 121.223 0.131 0.000 2.093 111 L HA -0.147 4.168 4.340 -0.042 0.000 0.208 111 L C 2.114 179.072 176.870 0.148 0.000 1.085 111 L CA 1.217 56.137 54.840 0.134 0.000 0.755 111 L CB -0.280 41.822 42.059 0.071 0.000 0.904 111 L HN 0.065 nan 8.230 nan 0.000 0.435 112 F N 0.047 120.023 119.950 0.043 0.000 2.084 112 F HA -0.237 4.265 4.527 -0.042 0.000 0.296 112 F C 2.454 178.276 175.800 0.036 0.000 1.111 112 F CA 1.829 59.850 58.000 0.036 0.000 1.224 112 F CB -0.436 38.577 39.000 0.023 0.000 0.991 112 F HN 0.175 nan 8.300 nan 0.000 0.471 113 Q N -0.240 119.801 119.800 0.401 0.000 2.061 113 Q HA -0.192 4.122 4.340 -0.042 0.000 0.204 113 Q C 2.308 178.373 176.000 0.107 0.000 0.984 113 Q CA 2.137 58.099 55.803 0.265 0.000 0.846 113 Q CB -0.833 28.004 28.738 0.165 0.000 0.902 113 Q HN 0.369 nan 8.270 nan 0.000 0.421 114 V N 1.448 121.411 119.914 0.080 0.000 2.270 114 V HA -0.253 3.841 4.120 -0.042 0.000 0.245 114 V C 2.325 178.429 176.094 0.016 0.000 1.043 114 V CA 1.572 63.890 62.300 0.030 0.000 1.014 114 V CB -0.656 31.191 31.823 0.040 0.000 0.645 114 V HN 0.306 nan 8.190 nan 0.000 0.447 115 L N -0.113 121.124 121.223 0.023 0.000 2.013 115 L HA -0.253 4.062 4.340 -0.042 0.000 0.212 115 L C 2.628 179.438 176.870 -0.101 0.000 1.073 115 L CA 1.976 56.798 54.840 -0.030 0.000 0.753 115 L CB -0.659 41.346 42.059 -0.090 0.000 0.890 115 L HN 0.292 nan 8.230 nan 0.000 0.432 116 K N 0.464 120.758 120.400 -0.177 0.000 2.113 116 K HA -0.185 4.110 4.320 -0.042 0.000 0.208 116 K C 2.008 178.580 176.600 -0.046 0.000 1.047 116 K CA 1.689 57.888 56.287 -0.147 0.000 0.928 116 K CB -0.215 32.229 32.500 -0.093 0.000 0.716 116 K HN 0.191 nan 8.250 nan 0.000 0.446 117 M N -0.749 118.839 119.600 -0.021 0.000 2.279 117 M HA -0.142 4.313 4.480 -0.042 0.000 0.264 117 M C 2.057 178.346 176.300 -0.018 0.000 1.062 117 M CA 1.530 56.823 55.300 -0.012 0.000 1.099 117 M CB -0.204 32.387 32.600 -0.016 0.000 1.394 117 M HN 0.165 nan 8.290 nan 0.000 0.426 118 M N -1.364 118.223 119.600 -0.022 0.000 2.412 118 M HA -0.052 4.402 4.480 -0.042 0.000 0.263 118 M C 2.302 178.592 176.300 -0.017 0.000 1.122 118 M CA 0.789 56.081 55.300 -0.014 0.000 1.179 118 M CB -0.300 32.299 32.600 -0.002 0.000 1.335 118 M HN 0.181 nan 8.290 nan 0.000 0.465 119 V N 0.208 120.103 119.914 -0.032 0.000 2.379 119 V HA 0.013 4.108 4.120 -0.042 0.000 0.245 119 V C 1.482 177.560 176.094 -0.027 0.000 1.044 119 V CA 2.393 64.672 62.300 -0.034 0.000 1.036 119 V CB -0.528 31.258 31.823 -0.061 0.000 0.664 119 V HN 0.737 nan 8.190 nan 0.000 0.453 120 G N 0.223 109.004 108.800 -0.031 0.000 2.720 120 G HA2 -0.397 3.537 3.960 -0.042 0.000 0.293 120 G HA3 -0.397 3.537 3.960 -0.042 0.000 0.293 120 G C 0.542 175.437 174.900 -0.008 0.000 1.256 120 G CA 0.601 45.693 45.100 -0.013 0.000 0.974 120 G HN 0.559 nan 8.290 nan 0.000 0.551 121 N N 1.464 120.163 118.700 -0.002 0.000 2.365 121 N HA 0.190 4.905 4.740 -0.042 0.000 0.257 121 N C 0.423 175.934 175.510 0.002 0.000 1.287 121 N CA -0.196 52.857 53.050 0.005 0.000 0.882 121 N CB 0.100 38.594 38.487 0.012 0.000 1.250 121 N HN 0.315 nan 8.380 nan 0.000 0.507 122 N N 0.515 119.212 118.700 -0.006 0.000 2.268 122 N HA 0.171 4.886 4.740 -0.042 0.000 0.204 122 N C -0.759 174.747 175.510 -0.007 0.000 1.124 122 N CA 0.407 53.454 53.050 -0.004 0.000 0.838 122 N CB 1.098 39.581 38.487 -0.005 0.000 0.994 122 N HN 0.232 nan 8.380 nan 0.000 0.489 123 L N 0.854 122.071 121.223 -0.010 0.000 2.516 123 L HA 0.268 4.583 4.340 -0.042 0.000 0.267 123 L C -0.336 176.536 176.870 0.004 0.000 0.957 123 L CA -0.639 54.194 54.840 -0.011 0.000 0.860 123 L CB 2.486 44.524 42.059 -0.036 0.000 1.265 123 L HN -0.235 nan 8.230 nan 0.000 0.403 124 K N 1.450 121.862 120.400 0.019 0.000 2.380 124 K HA 0.017 4.312 4.320 -0.042 0.000 0.267 124 K C 0.113 176.754 176.600 0.069 0.000 0.990 124 K CA -0.274 56.038 56.287 0.041 0.000 0.946 124 K CB 0.757 33.279 32.500 0.038 0.000 0.937 124 K HN 0.471 nan 8.250 nan 0.000 0.491 125 D N 0.770 121.243 120.400 0.122 0.000 2.182 125 D HA -0.136 4.479 4.640 -0.042 0.000 0.201 125 D C 1.418 177.864 176.300 0.243 0.000 0.986 125 D CA 1.474 55.626 54.000 0.254 0.000 0.847 125 D CB -0.053 40.920 40.800 0.289 0.000 0.942 125 D HN 0.537 nan 8.370 nan 0.000 0.467 126 T N 0.643 115.278 114.554 0.136 0.000 2.684 126 T HA -0.188 4.137 4.350 -0.042 0.000 0.267 126 T C 1.895 176.650 174.700 0.091 0.000 1.036 126 T CA 1.219 63.381 62.100 0.103 0.000 1.148 126 T CB -0.262 68.643 68.868 0.061 0.000 0.863 126 T HN 0.293 nan 8.240 nan 0.000 0.436 127 Q N 0.446 120.284 119.800 0.063 0.000 2.020 127 Q HA -0.011 4.304 4.340 -0.042 0.000 0.202 127 Q C 2.434 178.449 176.000 0.025 0.000 0.982 127 Q CA 1.189 57.013 55.803 0.036 0.000 0.838 127 Q CB -0.469 28.279 28.738 0.017 0.000 0.899 127 Q HN 0.381 nan 8.270 nan 0.000 0.423 128 L N 0.813 122.037 121.223 0.001 0.000 2.012 128 L HA -0.298 4.017 4.340 -0.042 0.000 0.210 128 L C 2.605 179.469 176.870 -0.010 0.000 1.073 128 L CA 1.839 56.623 54.840 -0.092 0.000 0.748 128 L CB -0.234 41.636 42.059 -0.315 0.000 0.891 128 L HN 0.204 nan 8.230 nan 0.000 0.431 129 Q N -0.370 119.544 119.800 0.191 0.000 2.096 129 Q HA -0.270 4.045 4.340 -0.042 0.000 0.204 129 Q C 2.121 178.208 176.000 0.146 0.000 0.982 129 Q CA 2.141 58.130 55.803 0.311 0.000 0.850 129 Q CB -0.230 28.712 28.738 0.340 0.000 0.901 129 Q HN 0.640 nan 8.270 nan 0.000 0.422 130 Q N 0.016 119.872 119.800 0.093 0.000 2.030 130 Q HA -0.160 4.155 4.340 -0.042 0.000 0.204 130 Q C 2.239 178.263 176.000 0.040 0.000 0.986 130 Q CA 1.932 57.768 55.803 0.056 0.000 0.843 130 Q CB -0.590 28.172 28.738 0.040 0.000 0.904 130 Q HN 0.742 nan 8.270 nan 0.000 0.420 131 I N -2.182 118.402 120.570 0.025 0.000 2.614 131 I HA -0.137 4.008 4.170 -0.042 0.000 0.258 131 I C 1.946 178.069 176.117 0.009 0.000 1.189 131 I CA 0.685 61.990 61.300 0.008 0.000 1.462 131 I CB -0.205 37.790 38.000 -0.008 0.000 1.092 131 I HN -0.082 nan 8.210 nan 0.000 0.442 132 V N 1.871 121.802 119.914 0.027 0.000 2.407 132 V HA -0.188 3.906 4.120 -0.042 0.000 0.245 132 V C 2.280 178.401 176.094 0.045 0.000 1.041 132 V CA 2.025 64.347 62.300 0.038 0.000 1.040 132 V CB -0.703 31.176 31.823 0.092 0.000 0.671 132 V HN 0.466 nan 8.190 nan 0.000 0.455 133 D N 0.478 120.912 120.400 0.057 0.000 2.095 133 D HA -0.216 4.399 4.640 -0.042 0.000 0.192 133 D C 2.116 178.432 176.300 0.026 0.000 0.990 133 D CA 1.591 55.618 54.000 0.044 0.000 0.836 133 D CB -0.199 40.627 40.800 0.044 0.000 0.979 133 D HN 0.400 nan 8.370 nan 0.000 0.447 134 K N 0.215 120.626 120.400 0.020 0.000 2.228 134 K HA -0.128 4.167 4.320 -0.042 0.000 0.205 134 K C 2.149 178.751 176.600 0.003 0.000 1.045 134 K CA 1.129 57.421 56.287 0.009 0.000 0.931 134 K CB -0.194 32.309 32.500 0.006 0.000 0.727 134 K HN 0.108 nan 8.250 nan 0.000 0.458 135 T N 1.332 115.887 114.554 0.002 0.000 2.857 135 T HA 0.009 4.334 4.350 -0.042 0.000 0.266 135 T C 1.803 176.502 174.700 -0.002 0.000 1.048 135 T CA 0.731 62.826 62.100 -0.009 0.000 1.139 135 T CB 0.010 68.867 68.868 -0.019 0.000 0.874 135 T HN 0.158 nan 8.240 nan 0.000 0.455 136 I N 0.383 120.960 120.570 0.011 0.000 2.617 136 I HA -0.012 4.132 4.170 -0.042 0.000 0.256 136 I C 1.957 178.084 176.117 0.017 0.000 1.167 136 I CA 0.878 62.191 61.300 0.021 0.000 1.469 136 I CB -0.168 37.852 38.000 0.033 0.000 1.098 136 I HN 0.247 nan 8.210 nan 0.000 0.436 137 I N 0.759 121.336 120.570 0.011 0.000 2.233 137 I HA -0.260 3.885 4.170 -0.042 0.000 0.243 137 I C 2.025 178.143 176.117 0.002 0.000 1.093 137 I CA 1.199 62.503 61.300 0.007 0.000 1.380 137 I CB -0.370 37.634 38.000 0.006 0.000 1.067 137 I HN 0.273 nan 8.210 nan 0.000 0.413 138 N N 0.893 119.592 118.700 -0.002 0.000 2.409 138 N HA -0.017 4.698 4.740 -0.042 0.000 0.179 138 N C 1.608 177.112 175.510 -0.010 0.000 1.032 138 N CA 1.239 54.284 53.050 -0.008 0.000 0.898 138 N CB 0.092 38.571 38.487 -0.013 0.000 0.971 138 N HN 0.310 nan 8.380 nan 0.000 0.441 139 A N 0.221 123.038 122.820 -0.005 0.000 2.220 139 A HA 0.005 4.300 4.320 -0.042 0.000 0.211 139 A C 0.656 178.249 177.584 0.016 0.000 1.176 139 A CA 0.005 52.041 52.037 -0.002 0.000 0.834 139 A CB 0.063 19.062 19.000 -0.002 0.000 0.868 139 A HN 0.060 nan 8.150 nan 0.000 0.488 140 D N 0.419 120.829 120.400 0.018 0.000 2.608 140 D HA 0.130 4.744 4.640 -0.042 0.000 0.224 140 D C 0.813 177.120 176.300 0.012 0.000 1.123 140 D CA -0.037 53.977 54.000 0.023 0.000 1.030 140 D CB 0.202 41.013 40.800 0.020 0.000 1.093 140 D HN -0.048 nan 8.370 nan 0.000 0.497 141 K N 1.300 121.707 120.400 0.011 0.000 2.574 141 K HA -0.051 4.244 4.320 -0.042 0.000 0.193 141 K C 0.629 177.231 176.600 0.003 0.000 1.035 141 K CA 0.460 56.749 56.287 0.004 0.000 0.982 141 K CB 0.149 32.649 32.500 -0.000 0.000 0.795 141 K HN 0.586 nan 8.250 nan 0.000 0.491 142 D N -1.717 118.686 120.400 0.005 0.000 2.474 142 D HA 0.049 4.663 4.640 -0.042 0.000 0.213 142 D C 1.008 177.301 176.300 -0.011 0.000 1.120 142 D CA 0.525 54.524 54.000 -0.002 0.000 0.836 142 D CB 0.079 40.878 40.800 -0.001 0.000 1.019 142 D HN 0.077 nan 8.370 nan 0.000 0.507 143 G N 2.519 111.314 108.800 -0.008 0.000 2.179 143 G HA2 -0.303 3.632 3.960 -0.042 0.000 0.257 143 G HA3 -0.303 3.632 3.960 -0.042 0.000 0.257 143 G C 0.438 175.325 174.900 -0.022 0.000 1.010 143 G CA 0.601 45.694 45.100 -0.011 0.000 0.736 143 G HN 0.547 nan 8.290 nan 0.000 0.513 144 D N -0.176 120.203 120.400 -0.035 0.000 2.328 144 D HA 0.325 4.940 4.640 -0.042 0.000 0.226 144 D C 1.744 178.016 176.300 -0.046 0.000 1.066 144 D CA 0.427 54.391 54.000 -0.060 0.000 0.861 144 D CB -0.665 40.063 40.800 -0.119 0.000 0.912 144 D HN 1.525 nan 8.370 nan 0.000 0.521 145 G N 1.297 110.086 108.800 -0.019 0.000 2.168 145 G HA2 -0.331 3.603 3.960 -0.042 0.000 0.257 145 G HA3 -0.331 3.603 3.960 -0.042 0.000 0.257 145 G C 0.195 175.102 174.900 0.011 0.000 0.997 145 G CA 0.513 45.611 45.100 -0.003 0.000 0.708 145 G HN 0.815 nan 8.290 nan 0.000 0.520 146 R N -1.554 118.956 120.500 0.017 0.000 2.692 146 R HA 0.706 5.021 4.340 -0.042 0.000 0.269 146 R C -0.852 175.522 176.300 0.123 0.000 1.030 146 R CA -1.362 54.777 56.100 0.065 0.000 0.882 146 R CB 0.923 31.257 30.300 0.056 0.000 1.250 146 R HN 0.050 nan 8.270 nan 0.000 0.465 147 I N 2.556 123.249 120.570 0.205 0.000 2.342 147 I HA 0.177 4.322 4.170 -0.042 0.000 0.291 147 I C 0.900 177.324 176.117 0.512 0.000 1.010 147 I CA -0.143 61.333 61.300 0.293 0.000 1.308 147 I CB 1.210 39.380 38.000 0.284 0.000 1.400 147 I HN 0.844 nan 8.210 nan 0.000 0.488 148 S N 5.493 121.465 115.700 0.452 0.000 2.652 148 S HA 0.249 4.694 4.470 -0.042 0.000 0.270 148 S C 0.913 175.593 174.600 0.133 0.000 1.243 148 S CA -0.394 58.085 58.200 0.465 0.000 0.999 148 S CB 0.996 64.416 63.200 0.367 0.000 0.973 148 S HN 0.491 nan 8.310 nan 0.000 0.544 149 F N 1.393 121.050 119.950 -0.489 0.000 2.250 149 F HA -0.009 4.493 4.527 -0.042 0.000 0.301 149 F C 2.069 177.683 175.800 -0.309 0.000 1.077 149 F CA 1.693 59.036 58.000 -1.096 0.000 1.348 149 F CB -0.248 38.096 39.000 -1.094 0.000 1.040 149 F HN 0.652 nan 8.300 nan 0.000 0.509 150 E N 0.715 120.762 120.200 -0.255 0.000 2.033 150 E HA -0.158 4.167 4.350 -0.042 0.000 0.189 150 E C 2.147 178.652 176.600 -0.158 0.000 0.979 150 E CA 1.490 57.758 56.400 -0.219 0.000 0.802 150 E CB -0.567 29.103 29.700 -0.051 0.000 0.763 150 E HN 0.579 nan 8.360 nan 0.000 0.449 151 E N 0.416 120.599 120.200 -0.029 0.000 2.097 151 E HA -0.208 4.117 4.350 -0.042 0.000 0.196 151 E C 1.990 178.586 176.600 -0.007 0.000 1.000 151 E CA 1.023 57.425 56.400 0.004 0.000 0.804 151 E CB -0.399 29.346 29.700 0.075 0.000 0.740 151 E HN 0.152 nan 8.360 nan 0.000 0.454 152 F N 1.460 121.351 119.950 -0.098 0.000 2.126 152 F HA -0.234 4.267 4.527 -0.042 0.000 0.299 152 F C 2.141 177.831 175.800 -0.182 0.000 1.096 152 F CA 1.263 59.223 58.000 -0.066 0.000 1.255 152 F CB -0.341 38.730 39.000 0.119 0.000 0.997 152 F HN 0.012 nan 8.300 nan 0.000 0.479 153 C N 0.501 119.607 119.300 -0.323 0.000 2.419 153 C HA -0.013 4.422 4.460 -0.042 0.000 0.281 153 C C 3.090 177.911 174.990 -0.282 0.000 1.336 153 C CA 0.951 59.739 59.018 -0.384 0.000 1.770 153 C CB -1.998 25.469 27.740 -0.455 0.000 1.929 153 C HN 0.619 nan 8.230 nan 0.000 0.509 154 A N -0.023 122.663 122.820 -0.222 0.000 2.067 154 A HA 0.046 4.341 4.320 -0.042 0.000 0.217 154 A C 2.090 179.575 177.584 -0.165 0.000 1.156 154 A CA 1.535 53.478 52.037 -0.156 0.000 0.683 154 A CB -0.253 18.684 19.000 -0.106 0.000 0.808 154 A HN 0.407 nan 8.150 nan 0.000 0.455 155 V N -0.558 119.217 119.914 -0.231 0.000 3.125 155 V HA -0.048 4.047 4.120 -0.042 0.000 0.249 155 V C 1.952 177.892 176.094 -0.257 0.000 1.113 155 V CA 1.483 63.651 62.300 -0.220 0.000 1.106 155 V CB 0.507 32.197 31.823 -0.221 0.000 0.768 155 V HN 0.540 nan 8.190 nan 0.000 0.468 156 V N -2.314 117.373 119.914 -0.378 0.000 3.528 156 V HA 0.505 4.600 4.120 -0.042 0.000 0.294 156 V C 1.919 177.901 176.094 -0.186 0.000 1.404 156 V CA 0.810 62.923 62.300 -0.312 0.000 1.065 156 V CB -0.275 31.251 31.823 -0.495 0.000 0.904 156 V HN 0.260 nan 8.190 nan 0.000 0.435 157 G N 2.011 110.706 108.800 -0.175 0.000 2.491 157 G HA2 -0.132 3.803 3.960 -0.042 0.000 0.218 157 G HA3 -0.132 3.803 3.960 -0.042 0.000 0.218 157 G C 1.317 176.190 174.900 -0.045 0.000 1.180 157 G CA 0.954 45.990 45.100 -0.107 0.000 0.774 157 G HN 0.864 nan 8.290 nan 0.000 0.562 158 G N -0.378 108.397 108.800 -0.041 0.000 3.327 158 G HA2 0.325 4.260 3.960 -0.042 0.000 0.240 158 G HA3 0.325 4.260 3.960 -0.042 0.000 0.240 158 G C 1.266 176.170 174.900 0.006 0.000 1.222 158 G CA -0.263 44.831 45.100 -0.010 0.000 0.871 158 G HN 0.379 nan 8.290 nan 0.000 0.525 159 L N -0.667 120.564 121.223 0.013 0.000 2.298 159 L HA 0.165 4.480 4.340 -0.042 0.000 0.209 159 L C 0.685 177.592 176.870 0.061 0.000 1.084 159 L CA 0.267 55.122 54.840 0.026 0.000 0.816 159 L CB 0.169 42.238 42.059 0.018 0.000 0.967 159 L HN 0.126 nan 8.230 nan 0.000 0.460 160 D N -0.416 120.059 120.400 0.124 0.000 2.800 160 D HA -0.205 4.410 4.640 -0.042 0.000 0.232 160 D C 1.005 177.361 176.300 0.094 0.000 1.137 160 D CA 0.442 54.558 54.000 0.193 0.000 0.718 160 D CB -1.063 39.790 40.800 0.088 0.000 1.084 160 D HN 0.180 nan 8.370 nan 0.000 0.432 161 I N 0.720 121.385 120.570 0.158 0.000 2.830 161 I HA -0.175 3.970 4.170 -0.042 0.000 0.263 161 I C 2.553 178.729 176.117 0.098 0.000 1.230 161 I CA 1.058 62.423 61.300 0.108 0.000 1.480 161 I CB -0.870 37.216 38.000 0.144 0.000 1.095 161 I HN 0.391 nan 8.210 nan 0.000 0.455 162 H N 1.627 120.736 119.070 0.065 0.000 2.456 162 H HA -0.085 4.446 4.556 -0.042 0.000 0.296 162 H C 1.541 176.880 175.328 0.019 0.000 1.079 162 H CA 0.888 56.961 56.048 0.043 0.000 1.322 162 H CB -0.488 29.297 29.762 0.038 0.000 1.388 162 H HN 0.282 nan 8.280 nan 0.000 0.538 163 K N 0.727 120.728 120.400 -0.664 0.000 2.283 163 K HA -0.075 4.220 4.320 -0.042 0.000 0.202 163 K C 2.218 178.724 176.600 -0.158 0.000 1.048 163 K CA 1.000 57.026 56.287 -0.435 0.000 0.948 163 K CB 0.211 32.468 32.500 -0.405 0.000 0.742 163 K HN 0.274 nan 8.250 nan 0.000 0.458 164 K N 0.518 120.866 120.400 -0.087 0.000 2.284 164 K HA 0.106 4.401 4.320 -0.042 0.000 0.198 164 K C 0.567 177.191 176.600 0.041 0.000 1.048 164 K CA 0.190 56.472 56.287 -0.009 0.000 0.987 164 K CB 0.317 32.827 32.500 0.016 0.000 0.800 164 K HN -0.024 nan 8.250 nan 0.000 0.486 165 M N 2.469 122.104 119.600 0.057 0.000 3.436 165 M HA 0.103 4.558 4.480 -0.042 0.000 0.240 165 M C -1.478 174.900 176.300 0.129 0.000 1.469 165 M CA -0.126 55.253 55.300 0.130 0.000 1.622 165 M CB 0.712 33.343 32.600 0.051 0.000 1.098 165 M HN -0.199 nan 8.290 nan 0.000 0.568 166 V N 1.398 121.391 119.914 0.131 0.000 2.733 166 V HA 0.701 4.796 4.120 -0.042 0.000 0.306 166 V C -0.436 175.718 176.094 0.101 0.000 1.084 166 V CA -0.995 61.371 62.300 0.110 0.000 0.905 166 V CB 2.105 33.950 31.823 0.036 0.000 1.010 166 V HN 0.362 nan 8.190 nan 0.000 0.424 167 V N 0.952 120.934 119.914 0.112 0.000 3.141 167 V HA 0.828 4.923 4.120 -0.042 0.000 0.312 167 V C -1.255 174.879 176.094 0.066 0.000 1.157 167 V CA -0.469 61.864 62.300 0.055 0.000 1.041 167 V CB 2.639 34.458 31.823 -0.007 0.000 1.071 167 V HN 0.785 nan 8.190 nan 0.000 0.441 168 D N 0.000 120.424 120.400 0.040 0.000 6.856 168 D HA 0.000 4.615 4.640 -0.042 0.000 0.175 168 D CA 0.000 54.027 54.000 0.045 0.000 0.868 168 D CB 0.000 40.820 40.800 0.033 0.000 0.688 168 D HN 0.000 nan 8.370 nan 0.000 0.683