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 1svx_1_A DATA FIRST_RESID 12 DATA SEQUENCE SDLGRKLLEA ARAGQDDEVR ILMANGADVN AADNTGTTPL HLAAYSGHLE DATA SEQUENCE IVEVLLKHGA DVDASDVFGY TPLHLAAYWG HLEIVEVLLK NGADVNAMDS DATA SEQUENCE DGMTPLHLAA KWGYLEIVEV LLKHGADVNA QDKFGKTAFD ISIDNGNEDL DATA SEQUENCE AEILQKL 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.604 174.600 0.006 0.000 1.055 12 S CA 0.000 58.203 58.200 0.006 0.000 1.107 12 S CB 0.000 63.203 63.200 0.005 0.000 0.593 13 D N 1.411 121.814 120.400 0.005 0.000 2.108 13 D HA -0.073 4.594 4.640 0.044 0.000 0.190 13 D C 1.886 178.190 176.300 0.007 0.000 0.995 13 D CA 2.442 56.445 54.000 0.005 0.000 0.834 13 D CB -0.670 40.133 40.800 0.004 0.000 0.967 13 D HN 0.448 nan 8.370 nan 0.000 0.446 14 L N -0.211 121.018 121.223 0.008 0.000 2.275 14 L HA 0.052 4.418 4.340 0.044 0.000 0.215 14 L C 2.601 179.479 176.870 0.014 0.000 1.119 14 L CA 0.851 55.698 54.840 0.011 0.000 0.790 14 L CB -0.851 41.215 42.059 0.013 0.000 0.919 14 L HN 0.138 nan 8.230 nan 0.000 0.443 15 G N 1.052 109.860 108.800 0.014 0.000 2.480 15 G HA2 -0.264 3.723 3.960 0.044 0.000 0.216 15 G HA3 -0.264 3.723 3.960 0.044 0.000 0.216 15 G C 1.723 176.633 174.900 0.017 0.000 1.200 15 G CA 0.781 45.891 45.100 0.017 0.000 0.782 15 G HN 0.349 nan 8.290 nan 0.000 0.554 16 R N 0.430 120.938 120.500 0.012 0.000 2.073 16 R HA -0.025 4.342 4.340 0.044 0.000 0.234 16 R C 2.584 178.891 176.300 0.013 0.000 1.134 16 R CA 1.268 57.376 56.100 0.012 0.000 0.952 16 R CB -0.353 29.952 30.300 0.008 0.000 0.850 16 R HN 0.176 nan 8.270 nan 0.000 0.433 17 K N 1.047 121.454 120.400 0.011 0.000 2.059 17 K HA -0.190 4.156 4.320 0.044 0.000 0.212 17 K C 2.131 178.737 176.600 0.010 0.000 1.050 17 K CA 1.119 57.411 56.287 0.008 0.000 0.927 17 K CB -0.621 31.883 32.500 0.007 0.000 0.714 17 K HN 0.131 nan 8.250 nan 0.000 0.447 18 L N 1.436 122.667 121.223 0.015 0.000 2.046 18 L HA -0.109 4.257 4.340 0.044 0.000 0.208 18 L C 2.243 179.126 176.870 0.022 0.000 1.077 18 L CA 1.329 56.179 54.840 0.017 0.000 0.747 18 L CB -0.554 41.521 42.059 0.026 0.000 0.896 18 L HN 0.087 nan 8.230 nan 0.000 0.432 19 L N -0.801 120.439 121.223 0.028 0.000 2.017 19 L HA -0.238 4.129 4.340 0.044 0.000 0.208 19 L C 2.535 179.428 176.870 0.037 0.000 1.073 19 L CA 1.635 56.498 54.840 0.039 0.000 0.745 19 L CB -0.564 41.517 42.059 0.036 0.000 0.894 19 L HN 0.329 nan 8.230 nan 0.000 0.432 20 E N -0.081 120.134 120.200 0.025 0.000 2.058 20 E HA -0.259 4.118 4.350 0.044 0.000 0.194 20 E C 2.276 178.881 176.600 0.008 0.000 0.997 20 E CA 1.263 57.676 56.400 0.021 0.000 0.801 20 E CB -0.229 29.479 29.700 0.013 0.000 0.746 20 E HN 0.513 nan 8.360 nan 0.000 0.450 21 A N 1.389 124.206 122.820 -0.005 0.000 1.908 21 A HA -0.146 4.201 4.320 0.044 0.000 0.218 21 A C 2.373 179.927 177.584 -0.051 0.000 1.181 21 A CA 1.781 53.798 52.037 -0.033 0.000 0.627 21 A CB -0.627 18.354 19.000 -0.031 0.000 0.818 21 A HN 0.305 nan 8.150 nan 0.000 0.445 22 A N -0.485 122.327 122.820 -0.013 0.000 1.930 22 A HA -0.137 4.209 4.320 0.044 0.000 0.217 22 A C 2.258 179.879 177.584 0.061 0.000 1.175 22 A CA 1.623 53.665 52.037 0.008 0.000 0.627 22 A CB -0.469 18.556 19.000 0.042 0.000 0.815 22 A HN 0.560 nan 8.150 nan 0.000 0.443 23 R N -0.297 120.247 120.500 0.073 0.000 2.066 23 R HA -0.035 4.332 4.340 0.044 0.000 0.232 23 R C 1.931 178.292 176.300 0.101 0.000 1.131 23 R CA 1.332 57.505 56.100 0.121 0.000 0.955 23 R CB -0.322 30.049 30.300 0.118 0.000 0.851 23 R HN 0.398 nan 8.270 nan 0.000 0.432 24 A N -0.042 122.784 122.820 0.009 0.000 2.259 24 A HA 0.195 4.541 4.320 0.044 0.000 0.208 24 A C 1.134 178.584 177.584 -0.223 0.000 1.201 24 A CA 0.650 52.663 52.037 -0.040 0.000 0.824 24 A CB -0.330 18.648 19.000 -0.037 0.000 0.838 24 A HN 0.611 nan 8.150 nan 0.000 0.485 25 G N -0.328 108.153 108.800 -0.531 0.000 2.283 25 G HA2 -0.295 3.691 3.960 0.044 0.000 0.280 25 G HA3 -0.295 3.691 3.960 0.044 0.000 0.280 25 G C 0.003 174.629 174.900 -0.457 0.000 1.029 25 G CA 0.449 44.896 45.100 -1.089 0.000 0.840 25 G HN 0.712 nan 8.290 nan 0.000 0.505 26 Q N 0.082 119.728 119.800 -0.258 0.000 2.678 26 Q HA 0.358 4.724 4.340 0.044 0.000 0.222 26 Q C 0.937 176.859 176.000 -0.129 0.000 1.281 26 Q CA -0.109 55.603 55.803 -0.152 0.000 0.994 26 Q CB 0.335 29.016 28.738 -0.095 0.000 1.452 26 Q HN 0.491 nan 8.270 nan 0.000 0.570 27 D N 1.288 121.606 120.400 -0.136 0.000 2.116 27 D HA -0.243 4.424 4.640 0.044 0.000 0.193 27 D C 1.137 177.399 176.300 -0.064 0.000 0.998 27 D CA 1.606 55.546 54.000 -0.099 0.000 0.836 27 D CB 0.164 40.912 40.800 -0.086 0.000 0.951 27 D HN 0.509 nan 8.370 nan 0.000 0.449 28 D N -0.635 119.733 120.400 -0.054 0.000 2.144 28 D HA -0.141 4.525 4.640 0.044 0.000 0.200 28 D C 1.797 178.081 176.300 -0.028 0.000 0.978 28 D CA 0.751 54.730 54.000 -0.034 0.000 0.833 28 D CB 0.132 40.914 40.800 -0.030 0.000 0.961 28 D HN -0.007 nan 8.370 nan 0.000 0.470 29 E N -0.413 119.765 120.200 -0.036 0.000 2.110 29 E HA -0.110 4.267 4.350 0.044 0.000 0.193 29 E C 1.965 178.554 176.600 -0.019 0.000 0.988 29 E CA 0.647 57.032 56.400 -0.026 0.000 0.804 29 E CB -0.188 29.493 29.700 -0.032 0.000 0.745 29 E HN 0.153 nan 8.360 nan 0.000 0.458 30 V N 0.725 120.621 119.914 -0.029 0.000 2.407 30 V HA -0.240 3.906 4.120 0.044 0.000 0.248 30 V C 2.560 178.656 176.094 0.004 0.000 1.055 30 V CA 2.106 64.394 62.300 -0.020 0.000 1.049 30 V CB -0.544 31.252 31.823 -0.044 0.000 0.662 30 V HN 0.285 nan 8.190 nan 0.000 0.455 31 R N 0.083 120.584 120.500 0.001 0.000 2.070 31 R HA -0.150 4.217 4.340 0.044 0.000 0.233 31 R C 2.301 178.620 176.300 0.031 0.000 1.137 31 R CA 2.038 58.153 56.100 0.025 0.000 0.945 31 R CB -0.329 29.978 30.300 0.011 0.000 0.845 31 R HN 0.458 nan 8.270 nan 0.000 0.430 32 I N 1.014 121.593 120.570 0.014 0.000 2.179 32 I HA -0.326 3.871 4.170 0.044 0.000 0.242 32 I C 2.359 178.486 176.117 0.017 0.000 1.088 32 I CA 1.279 62.586 61.300 0.012 0.000 1.357 32 I CB -0.347 37.655 38.000 0.003 0.000 1.051 32 I HN 0.255 nan 8.210 nan 0.000 0.409 33 L N -0.256 120.977 121.223 0.017 0.000 2.012 33 L HA -0.256 4.110 4.340 0.044 0.000 0.210 33 L C 2.769 179.660 176.870 0.034 0.000 1.073 33 L CA 1.201 56.054 54.840 0.021 0.000 0.748 33 L CB -0.525 41.544 42.059 0.018 0.000 0.891 33 L HN 0.290 nan 8.230 nan 0.000 0.431 34 M N -0.446 119.189 119.600 0.058 0.000 2.108 34 M HA -0.171 4.335 4.480 0.044 0.000 0.261 34 M C 2.534 178.857 176.300 0.038 0.000 1.066 34 M CA 1.974 57.326 55.300 0.087 0.000 1.107 34 M CB -1.439 31.285 32.600 0.206 0.000 1.356 34 M HN 0.307 nan 8.290 nan 0.000 0.406 35 A N 0.080 122.918 122.820 0.031 0.000 2.067 35 A HA -0.101 4.245 4.320 0.044 0.000 0.219 35 A C 1.778 179.363 177.584 0.002 0.000 1.158 35 A CA 1.182 53.223 52.037 0.008 0.000 0.661 35 A CB -0.734 18.272 19.000 0.011 0.000 0.801 35 A HN 0.601 nan 8.150 nan 0.000 0.452 36 N N -0.637 118.067 118.700 0.008 0.000 2.313 36 N HA 0.187 4.954 4.740 0.044 0.000 0.207 36 N C 0.872 176.384 175.510 0.004 0.000 1.141 36 N CA 0.662 53.715 53.050 0.004 0.000 0.830 36 N CB 0.330 38.820 38.487 0.006 0.000 1.008 36 N HN 0.589 nan 8.380 nan 0.000 0.481 37 G N 0.678 109.480 108.800 0.002 0.000 2.157 37 G HA2 -0.291 3.696 3.960 0.044 0.000 0.248 37 G HA3 -0.291 3.696 3.960 0.044 0.000 0.248 37 G C 0.285 175.191 174.900 0.011 0.000 0.979 37 G CA 0.098 45.199 45.100 0.002 0.000 0.650 37 G HN 0.511 nan 8.290 nan 0.000 0.529 38 A N 0.128 122.960 122.820 0.020 0.000 2.511 38 A HA 0.453 4.800 4.320 0.044 0.000 0.242 38 A C 0.498 178.104 177.584 0.036 0.000 1.069 38 A CA 0.723 52.776 52.037 0.027 0.000 0.763 38 A CB 0.320 19.340 19.000 0.033 0.000 1.001 38 A HN 0.482 nan 8.150 nan 0.000 0.498 39 D N 2.363 122.783 120.400 0.032 0.000 2.339 39 D HA 0.225 4.891 4.640 0.044 0.000 0.256 39 D C 1.199 177.529 176.300 0.050 0.000 1.214 39 D CA -0.179 53.843 54.000 0.036 0.000 0.877 39 D CB 0.935 41.752 40.800 0.028 0.000 1.111 39 D HN 0.145 nan 8.370 nan 0.000 0.478 40 V N 3.799 123.752 119.914 0.065 0.000 2.594 40 V HA -0.188 3.958 4.120 0.044 0.000 0.253 40 V C 1.248 177.378 176.094 0.061 0.000 1.069 40 V CA 1.428 63.773 62.300 0.075 0.000 1.082 40 V CB -0.741 31.146 31.823 0.106 0.000 0.680 40 V HN 0.563 nan 8.190 nan 0.000 0.469 41 N N 0.412 119.144 118.700 0.055 0.000 2.320 41 N HA 0.452 5.218 4.740 0.044 0.000 0.237 41 N C 0.327 175.868 175.510 0.051 0.000 1.129 41 N CA 0.096 53.179 53.050 0.055 0.000 0.854 41 N CB 0.347 38.863 38.487 0.048 0.000 1.083 41 N HN 0.459 nan 8.380 nan 0.000 0.504 42 A N 0.980 123.829 122.820 0.048 0.000 2.492 42 A HA 0.559 4.905 4.320 0.044 0.000 0.254 42 A C 0.231 177.841 177.584 0.043 0.000 1.091 42 A CA -0.147 51.913 52.037 0.038 0.000 0.768 42 A CB 0.161 19.181 19.000 0.033 0.000 1.028 42 A HN 0.272 nan 8.150 nan 0.000 0.498 43 A N 3.274 126.112 122.820 0.031 0.000 2.355 43 A HA 0.660 5.006 4.320 0.044 0.000 0.317 43 A C -0.118 177.467 177.584 0.002 0.000 1.094 43 A CA -0.415 51.636 52.037 0.022 0.000 0.764 43 A CB 0.798 19.812 19.000 0.023 0.000 1.230 43 A HN 0.953 nan 8.150 nan 0.000 0.448 44 D N 1.004 121.398 120.400 -0.010 0.000 2.496 44 D HA 0.058 4.724 4.640 0.044 0.000 0.283 44 D C 1.130 177.409 176.300 -0.034 0.000 1.214 44 D CA -0.314 53.675 54.000 -0.018 0.000 1.089 44 D CB 0.105 40.895 40.800 -0.016 0.000 1.141 44 D HN 0.328 nan 8.370 nan 0.000 0.580 45 N N -0.810 117.868 118.700 -0.037 0.000 2.037 45 N HA -0.202 4.565 4.740 0.044 0.000 0.196 45 N C 1.474 176.937 175.510 -0.078 0.000 1.034 45 N CA 2.872 55.892 53.050 -0.049 0.000 0.861 45 N CB -0.572 37.889 38.487 -0.042 0.000 1.039 45 N HN 0.677 nan 8.380 nan 0.000 0.427 46 T N -3.349 111.150 114.554 -0.091 0.000 3.129 46 T HA 0.336 4.713 4.350 0.044 0.000 0.251 46 T C 1.184 175.793 174.700 -0.151 0.000 1.117 46 T CA 0.606 62.620 62.100 -0.143 0.000 1.034 46 T CB -0.075 68.711 68.868 -0.137 0.000 0.968 46 T HN 0.385 nan 8.240 nan 0.000 0.526 47 G N 1.063 109.798 108.800 -0.109 0.000 2.137 47 G HA2 -0.233 3.754 3.960 0.044 0.000 0.237 47 G HA3 -0.233 3.754 3.960 0.044 0.000 0.237 47 G C 0.053 174.860 174.900 -0.155 0.000 1.002 47 G CA 0.048 45.091 45.100 -0.095 0.000 0.702 47 G HN 0.660 nan 8.290 nan 0.000 0.515 48 T N 1.739 116.188 114.554 -0.174 0.000 2.780 48 T HA 0.561 4.938 4.350 0.044 0.000 0.294 48 T C 0.854 175.531 174.700 -0.038 0.000 0.949 48 T CA 0.611 62.551 62.100 -0.266 0.000 1.074 48 T CB 1.361 70.136 68.868 -0.155 0.000 0.910 48 T HN 0.834 nan 8.240 nan 0.000 0.501 49 T N 1.350 116.006 114.554 0.170 0.000 2.944 49 T HA 0.423 4.800 4.350 0.044 0.000 0.284 49 T C -2.047 172.779 174.700 0.209 0.000 1.010 49 T CA -2.317 59.919 62.100 0.227 0.000 1.025 49 T CB 1.394 70.431 68.868 0.282 0.000 1.079 49 T HN 0.061 nan 8.240 nan 0.000 0.516 50 P HA -0.056 nan 4.420 nan 0.000 0.217 50 P C 1.538 178.901 177.300 0.105 0.000 1.148 50 P CA 0.321 63.480 63.100 0.099 0.000 0.828 50 P CB -0.005 31.732 31.700 0.062 0.000 0.783 51 L N -1.522 119.758 121.223 0.096 0.000 2.141 51 L HA -0.158 4.208 4.340 0.044 0.000 0.209 51 L C 2.058 178.961 176.870 0.055 0.000 1.094 51 L CA 2.002 56.865 54.840 0.038 0.000 0.763 51 L CB -1.268 40.779 42.059 -0.019 0.000 0.908 51 L HN 0.041 nan 8.230 nan 0.000 0.437 52 H N -1.127 117.994 119.070 0.085 0.000 2.293 52 H HA -0.095 4.487 4.556 0.043 0.000 0.300 52 H C 2.191 177.604 175.328 0.142 0.000 1.082 52 H CA 2.175 58.294 56.048 0.119 0.000 1.308 52 H CB -0.235 29.601 29.762 0.122 0.000 1.375 52 H HN 0.235 nan 8.280 nan 0.000 0.495 53 L N -0.260 121.129 121.223 0.277 0.000 2.131 53 L HA -0.169 4.198 4.340 0.044 0.000 0.210 53 L C 2.588 179.569 176.870 0.185 0.000 1.092 53 L CA 0.937 55.933 54.840 0.261 0.000 0.759 53 L CB -0.448 41.726 42.059 0.192 0.000 0.903 53 L HN 0.353 nan 8.230 nan 0.000 0.435 54 A N -0.287 122.604 122.820 0.118 0.000 1.970 54 A HA 0.052 4.399 4.320 0.044 0.000 0.216 54 A C 2.500 180.046 177.584 -0.063 0.000 1.170 54 A CA 1.185 53.259 52.037 0.062 0.000 0.645 54 A CB -0.408 18.627 19.000 0.058 0.000 0.816 54 A HN 0.353 nan 8.150 nan 0.000 0.447 55 A N -1.006 121.818 122.820 0.006 0.000 1.929 55 A HA -0.012 4.334 4.320 0.044 0.000 0.216 55 A C 2.095 179.714 177.584 0.058 0.000 1.176 55 A CA 1.564 53.607 52.037 0.010 0.000 0.628 55 A CB -0.708 18.328 19.000 0.060 0.000 0.816 55 A HN 0.832 nan 8.150 nan 0.000 0.444 56 Y N 0.889 121.166 120.300 -0.040 0.000 2.184 56 Y HA -0.052 4.523 4.550 0.043 0.000 0.290 56 Y C 2.251 177.979 175.900 -0.288 0.000 1.129 56 Y CA 1.647 59.653 58.100 -0.156 0.000 1.144 56 Y CB -0.603 37.715 38.460 -0.236 0.000 0.995 56 Y HN 0.197 nan 8.280 nan 0.000 0.513 57 S N -0.054 115.071 115.700 -0.959 0.000 2.515 57 S HA 0.139 4.635 4.470 0.044 0.000 0.231 57 S C 1.512 175.421 174.600 -1.152 0.000 0.987 57 S CA 0.914 58.418 58.200 -1.160 0.000 0.936 57 S CB -0.743 61.979 63.200 -0.796 0.000 0.766 57 S HN 0.962 nan 8.310 nan 0.000 0.528 58 G N 1.903 110.003 108.800 -1.167 0.000 2.149 58 G HA2 -0.199 3.788 3.960 0.044 0.000 0.235 58 G HA3 -0.199 3.788 3.960 0.044 0.000 0.235 58 G C -0.330 174.100 174.900 -0.783 0.000 1.018 58 G CA -0.356 43.886 45.100 -1.430 0.000 0.728 58 G HN 0.591 nan 8.290 nan 0.000 0.508 59 H N 0.112 118.984 119.070 -0.330 0.000 2.908 59 H HA 0.329 4.912 4.556 0.045 0.000 0.269 59 H C 1.491 176.725 175.328 -0.157 0.000 1.303 59 H CA -0.153 55.773 56.048 -0.203 0.000 1.341 59 H CB 1.103 30.770 29.762 -0.159 0.000 1.519 59 H HN 0.228 nan 8.280 nan 0.000 0.505 60 L N 2.285 123.474 121.223 -0.057 0.000 2.042 60 L HA -0.134 4.233 4.340 0.044 0.000 0.210 60 L C 2.252 179.101 176.870 -0.034 0.000 1.076 60 L CA 1.787 56.594 54.840 -0.054 0.000 0.749 60 L CB -0.171 41.856 42.059 -0.053 0.000 0.893 60 L HN 0.473 nan 8.230 nan 0.000 0.432 61 E N -0.105 120.081 120.200 -0.024 0.000 2.077 61 E HA -0.213 4.163 4.350 0.044 0.000 0.193 61 E C 2.251 178.822 176.600 -0.048 0.000 0.989 61 E CA 1.724 58.103 56.400 -0.035 0.000 0.800 61 E CB -0.163 29.516 29.700 -0.034 0.000 0.746 61 E HN 0.655 nan 8.360 nan 0.000 0.452 62 I N 0.217 120.764 120.570 -0.037 0.000 2.252 62 I HA -0.231 3.966 4.170 0.044 0.000 0.245 62 I C 2.466 178.550 176.117 -0.055 0.000 1.102 62 I CA 0.452 61.721 61.300 -0.052 0.000 1.385 62 I CB -0.178 37.800 38.000 -0.036 0.000 1.064 62 I HN -0.043 nan 8.210 nan 0.000 0.414 63 V N 0.827 120.719 119.914 -0.037 0.000 2.287 63 V HA -0.269 3.877 4.120 0.044 0.000 0.248 63 V C 2.522 178.582 176.094 -0.056 0.000 1.053 63 V CA 1.792 64.066 62.300 -0.043 0.000 1.027 63 V CB -0.662 31.135 31.823 -0.043 0.000 0.646 63 V HN 0.415 nan 8.190 nan 0.000 0.447 64 E N 0.076 120.242 120.200 -0.057 0.000 2.058 64 E HA -0.182 4.194 4.350 0.044 0.000 0.194 64 E C 2.344 178.889 176.600 -0.091 0.000 0.997 64 E CA 1.532 57.898 56.400 -0.058 0.000 0.801 64 E CB -0.577 29.095 29.700 -0.046 0.000 0.746 64 E HN 0.502 nan 8.360 nan 0.000 0.450 65 V N 1.842 121.676 119.914 -0.133 0.000 2.287 65 V HA -0.263 3.884 4.120 0.044 0.000 0.248 65 V C 2.601 178.465 176.094 -0.383 0.000 1.053 65 V CA 1.587 63.728 62.300 -0.265 0.000 1.027 65 V CB -0.631 31.032 31.823 -0.266 0.000 0.646 65 V HN 0.187 nan 8.190 nan 0.000 0.447 66 L N -0.886 120.201 121.223 -0.227 0.000 2.046 66 L HA -0.184 4.183 4.340 0.044 0.000 0.208 66 L C 2.427 179.258 176.870 -0.065 0.000 1.077 66 L CA 1.444 56.197 54.840 -0.145 0.000 0.747 66 L CB -0.595 41.425 42.059 -0.063 0.000 0.896 66 L HN 0.284 nan 8.230 nan 0.000 0.432 67 L N -0.091 121.099 121.223 -0.055 0.000 2.083 67 L HA -0.231 4.135 4.340 0.044 0.000 0.209 67 L C 2.721 179.598 176.870 0.011 0.000 1.083 67 L CA 1.322 56.152 54.840 -0.017 0.000 0.752 67 L CB -0.419 41.626 42.059 -0.023 0.000 0.899 67 L HN 0.256 nan 8.230 nan 0.000 0.433 68 K N -0.404 119.995 120.400 -0.002 0.000 2.097 68 K HA -0.176 4.171 4.320 0.044 0.000 0.206 68 K C 1.672 178.387 176.600 0.191 0.000 1.049 68 K CA 1.307 57.635 56.287 0.068 0.000 0.933 68 K CB -0.071 32.462 32.500 0.056 0.000 0.717 68 K HN 0.497 nan 8.250 nan 0.000 0.442 69 H N -1.622 117.449 119.070 0.002 0.000 2.543 69 H HA 0.094 4.677 4.556 0.045 0.000 0.269 69 H C 0.583 175.913 175.328 0.005 0.000 1.005 69 H CA 0.012 56.062 56.048 0.003 0.000 1.146 69 H CB 0.539 30.303 29.762 0.003 0.000 1.353 69 H HN 0.559 nan 8.280 nan 0.000 0.595 70 G N 0.749 109.619 108.800 0.118 0.000 2.134 70 G HA2 -0.257 3.730 3.960 0.044 0.000 0.209 70 G HA3 -0.257 3.730 3.960 0.044 0.000 0.209 70 G C 0.388 175.321 174.900 0.054 0.000 0.993 70 G CA -0.085 45.056 45.100 0.068 0.000 0.669 70 G HN 0.570 nan 8.290 nan 0.000 0.519 71 A N 0.408 123.259 122.820 0.051 0.000 2.548 71 A HA 0.436 4.782 4.320 0.044 0.000 0.247 71 A C 0.649 178.247 177.584 0.022 0.000 1.067 71 A CA 0.741 52.799 52.037 0.035 0.000 0.757 71 A CB 0.261 19.272 19.000 0.019 0.000 0.996 71 A HN 0.588 nan 8.150 nan 0.000 0.504 72 D N 2.920 123.336 120.400 0.027 0.000 2.368 72 D HA -0.009 4.657 4.640 0.044 0.000 0.268 72 D C 1.053 177.354 176.300 0.001 0.000 1.298 72 D CA 0.319 54.332 54.000 0.022 0.000 0.938 72 D CB 0.753 41.575 40.800 0.036 0.000 1.101 72 D HN 0.211 nan 8.370 nan 0.000 0.509 73 V N 3.774 123.684 119.914 -0.007 0.000 2.867 73 V HA -0.136 4.010 4.120 0.044 0.000 0.260 73 V C 0.667 176.739 176.094 -0.037 0.000 1.099 73 V CA 1.539 63.821 62.300 -0.029 0.000 1.122 73 V CB -0.036 31.772 31.823 -0.024 0.000 0.708 73 V HN 0.529 nan 8.190 nan 0.000 0.490 74 D N 0.359 120.754 120.400 -0.008 0.000 2.670 74 D HA 0.328 4.994 4.640 0.044 0.000 0.255 74 D C 0.415 176.745 176.300 0.050 0.000 1.286 74 D CA 0.351 54.358 54.000 0.011 0.000 0.830 74 D CB 0.750 41.564 40.800 0.024 0.000 1.065 74 D HN 0.450 nan 8.370 nan 0.000 0.486 75 A N 1.122 123.971 122.820 0.049 0.000 2.488 75 A HA 0.386 4.732 4.320 0.044 0.000 0.249 75 A C 0.719 178.459 177.584 0.259 0.000 1.083 75 A CA -0.122 52.000 52.037 0.142 0.000 0.768 75 A CB 0.291 19.401 19.000 0.182 0.000 1.017 75 A HN 0.154 nan 8.150 nan 0.000 0.496 76 S N 2.057 117.905 115.700 0.246 0.000 2.472 76 S HA 0.588 5.084 4.470 0.044 0.000 0.303 76 S C -0.449 174.262 174.600 0.185 0.000 1.099 76 S CA -0.604 57.768 58.200 0.287 0.000 1.077 76 S CB 1.389 64.708 63.200 0.197 0.000 1.031 76 S HN 0.787 nan 8.310 nan 0.000 0.487 77 D N 1.268 121.754 120.400 0.143 0.000 2.447 77 D HA 0.115 4.782 4.640 0.044 0.000 0.265 77 D C 1.324 177.569 176.300 -0.092 0.000 1.250 77 D CA -0.919 53.042 54.000 -0.064 0.000 1.046 77 D CB -0.094 40.600 40.800 -0.177 0.000 1.095 77 D HN 0.285 nan 8.370 nan 0.000 0.555 78 V N -0.826 118.944 119.914 -0.240 0.000 2.688 78 V HA -0.165 3.982 4.120 0.044 0.000 0.256 78 V C 1.247 177.058 176.094 -0.472 0.000 1.084 78 V CA 1.466 63.533 62.300 -0.388 0.000 1.103 78 V CB -0.804 30.683 31.823 -0.559 0.000 0.688 78 V HN 0.516 nan 8.190 nan 0.000 0.480 79 F N 0.034 119.889 119.950 -0.160 0.000 2.727 79 F HA 0.434 4.987 4.527 0.044 0.000 0.302 79 F C 1.748 177.427 175.800 -0.201 0.000 1.097 79 F CA 0.624 58.479 58.000 -0.242 0.000 1.330 79 F CB 0.298 39.034 39.000 -0.441 0.000 1.084 79 F HN 0.263 nan 8.300 nan 0.000 0.578 80 G N -0.753 108.078 108.800 0.051 0.000 2.157 80 G HA2 -0.291 3.696 3.960 0.044 0.000 0.248 80 G HA3 -0.291 3.696 3.960 0.044 0.000 0.248 80 G C -0.102 174.949 174.900 0.252 0.000 0.979 80 G CA -0.581 44.586 45.100 0.111 0.000 0.650 80 G HN 0.163 nan 8.290 nan 0.000 0.529 81 Y N 2.214 122.567 120.300 0.089 0.000 2.319 81 Y HA 0.539 5.115 4.550 0.044 0.000 0.328 81 Y C 1.417 177.590 175.900 0.454 0.000 1.133 81 Y CA -0.398 57.807 58.100 0.174 0.000 1.265 81 Y CB 1.016 39.580 38.460 0.173 0.000 1.218 81 Y HN 0.349 nan 8.280 nan 0.000 0.508 82 T N 0.947 115.901 114.554 0.667 0.000 2.948 82 T HA 0.375 4.751 4.350 0.044 0.000 0.285 82 T C -2.086 172.661 174.700 0.079 0.000 1.019 82 T CA -2.362 59.914 62.100 0.293 0.000 1.013 82 T CB 2.010 70.966 68.868 0.147 0.000 1.117 82 T HN 0.180 nan 8.240 nan 0.000 0.533 83 P HA -0.047 nan 4.420 nan 0.000 0.218 83 P C 1.598 178.891 177.300 -0.013 0.000 1.148 83 P CA 0.323 63.319 63.100 -0.173 0.000 0.822 83 P CB -0.033 31.529 31.700 -0.231 0.000 0.784 84 L N -1.329 119.862 121.223 -0.053 0.000 2.083 84 L HA -0.173 4.194 4.340 0.044 0.000 0.209 84 L C 2.103 178.943 176.870 -0.051 0.000 1.083 84 L CA 1.993 56.791 54.840 -0.070 0.000 0.752 84 L CB -1.269 40.703 42.059 -0.145 0.000 0.899 84 L HN 0.039 nan 8.230 nan 0.000 0.433 85 H N -0.969 118.070 119.070 -0.051 0.000 2.293 85 H HA -0.134 4.445 4.556 0.040 0.000 0.300 85 H C 2.201 177.469 175.328 -0.099 0.000 1.082 85 H CA 2.201 58.135 56.048 -0.189 0.000 1.308 85 H CB -0.202 29.206 29.762 -0.590 0.000 1.375 85 H HN 0.279 nan 8.280 nan 0.000 0.495 86 L N -0.104 121.200 121.223 0.135 0.000 2.131 86 L HA -0.190 4.176 4.340 0.044 0.000 0.210 86 L C 2.699 179.871 176.870 0.502 0.000 1.092 86 L CA 0.827 55.891 54.840 0.374 0.000 0.759 86 L CB -0.400 41.892 42.059 0.387 0.000 0.903 86 L HN 0.363 nan 8.230 nan 0.000 0.435 87 A N -0.181 122.825 122.820 0.310 0.000 1.929 87 A HA -0.071 4.276 4.320 0.044 0.000 0.216 87 A C 2.518 180.244 177.584 0.236 0.000 1.176 87 A CA 1.506 53.717 52.037 0.291 0.000 0.628 87 A CB -0.572 18.520 19.000 0.152 0.000 0.816 87 A HN 0.374 nan 8.150 nan 0.000 0.444 88 A N -1.617 121.328 122.820 0.209 0.000 1.897 88 A HA -0.057 4.290 4.320 0.044 0.000 0.215 88 A C 2.140 179.927 177.584 0.339 0.000 1.181 88 A CA 1.493 53.657 52.037 0.210 0.000 0.620 88 A CB -0.808 18.299 19.000 0.178 0.000 0.821 88 A HN 0.675 nan 8.150 nan 0.000 0.443 89 Y N -1.366 119.081 120.300 0.245 0.000 2.224 89 Y HA -0.203 4.371 4.550 0.040 0.000 0.289 89 Y C 1.594 177.489 175.900 -0.009 0.000 1.146 89 Y CA 1.679 59.924 58.100 0.242 0.000 1.182 89 Y CB -0.202 38.368 38.460 0.183 0.000 0.983 89 Y HN 0.436 nan 8.280 nan 0.000 0.524 90 W N 0.326 121.750 121.300 0.207 0.000 3.345 90 W HA 0.314 5.003 4.660 0.048 0.000 0.282 90 W C 1.526 177.698 176.519 -0.578 0.000 1.302 90 W CA 0.794 58.053 57.345 -0.144 0.000 1.724 90 W CB -0.162 29.278 29.460 -0.033 0.000 1.104 90 W HN 0.212 nan 8.180 nan 0.000 0.694 91 G N 0.762 109.343 108.800 -0.366 0.000 2.221 91 G HA2 -0.342 3.644 3.960 0.044 0.000 0.265 91 G HA3 -0.342 3.644 3.960 0.044 0.000 0.265 91 G C -0.298 174.239 174.900 -0.605 0.000 1.041 91 G CA -0.096 44.431 45.100 -0.955 0.000 0.807 91 G HN 0.570 nan 8.290 nan 0.000 0.502 92 H N -0.678 118.306 119.070 -0.143 0.000 2.821 92 H HA 0.399 4.983 4.556 0.045 0.000 0.262 92 H C 1.519 176.788 175.328 -0.099 0.000 1.402 92 H CA -0.656 55.329 56.048 -0.105 0.000 1.293 92 H CB 1.072 30.804 29.762 -0.049 0.000 1.533 92 H HN 0.193 nan 8.280 nan 0.000 0.528 93 L N 1.881 123.081 121.223 -0.038 0.000 2.012 93 L HA -0.177 4.190 4.340 0.044 0.000 0.210 93 L C 1.964 178.828 176.870 -0.010 0.000 1.073 93 L CA 1.855 56.672 54.840 -0.039 0.000 0.748 93 L CB -0.060 41.963 42.059 -0.060 0.000 0.891 93 L HN 0.462 nan 8.230 nan 0.000 0.431 94 E N -0.126 120.071 120.200 -0.005 0.000 2.058 94 E HA -0.212 4.165 4.350 0.044 0.000 0.194 94 E C 2.174 178.765 176.600 -0.015 0.000 0.997 94 E CA 1.961 58.355 56.400 -0.011 0.000 0.801 94 E CB -0.339 29.350 29.700 -0.018 0.000 0.746 94 E HN 0.593 nan 8.360 nan 0.000 0.450 95 I N -0.368 120.197 120.570 -0.009 0.000 2.361 95 I HA -0.236 3.960 4.170 0.044 0.000 0.251 95 I C 2.027 178.135 176.117 -0.015 0.000 1.133 95 I CA 0.509 61.799 61.300 -0.018 0.000 1.413 95 I CB -0.118 37.870 38.000 -0.020 0.000 1.073 95 I HN 0.022 nan 8.210 nan 0.000 0.424 96 V N 0.848 120.760 119.914 -0.004 0.000 2.343 96 V HA -0.271 3.875 4.120 0.044 0.000 0.247 96 V C 2.316 178.365 176.094 -0.075 0.000 1.051 96 V CA 1.887 64.169 62.300 -0.030 0.000 1.036 96 V CB -0.598 31.215 31.823 -0.017 0.000 0.654 96 V HN 0.448 nan 8.190 nan 0.000 0.451 97 E N -0.175 119.992 120.200 -0.055 0.000 2.031 97 E HA -0.183 4.194 4.350 0.044 0.000 0.193 97 E C 2.275 178.833 176.600 -0.069 0.000 0.994 97 E CA 1.570 57.933 56.400 -0.062 0.000 0.800 97 E CB -0.313 29.380 29.700 -0.011 0.000 0.752 97 E HN 0.415 nan 8.360 nan 0.000 0.447 98 V N 1.684 121.571 119.914 -0.045 0.000 2.282 98 V HA -0.291 3.856 4.120 0.044 0.000 0.249 98 V C 2.360 178.421 176.094 -0.054 0.000 1.057 98 V CA 1.644 63.920 62.300 -0.039 0.000 1.032 98 V CB -0.512 31.291 31.823 -0.033 0.000 0.645 98 V HN 0.269 nan 8.190 nan 0.000 0.447 99 L N -0.953 120.229 121.223 -0.067 0.000 2.046 99 L HA -0.205 4.161 4.340 0.044 0.000 0.208 99 L C 2.409 179.217 176.870 -0.103 0.000 1.077 99 L CA 1.539 56.334 54.840 -0.075 0.000 0.747 99 L CB -0.537 41.477 42.059 -0.075 0.000 0.896 99 L HN 0.303 nan 8.230 nan 0.000 0.432 100 L N -0.411 120.707 121.223 -0.174 0.000 2.083 100 L HA -0.218 4.148 4.340 0.044 0.000 0.209 100 L C 2.534 179.318 176.870 -0.143 0.000 1.083 100 L CA 1.376 56.046 54.840 -0.283 0.000 0.752 100 L CB -0.436 41.181 42.059 -0.737 0.000 0.899 100 L HN 0.209 nan 8.230 nan 0.000 0.433 101 K N -0.065 120.290 120.400 -0.076 0.000 2.283 101 K HA -0.100 4.247 4.320 0.044 0.000 0.202 101 K C 0.994 177.598 176.600 0.005 0.000 1.048 101 K CA 1.000 57.294 56.287 0.011 0.000 0.948 101 K CB -0.156 32.356 32.500 0.020 0.000 0.742 101 K HN 0.256 nan 8.250 nan 0.000 0.458 102 N N -0.376 118.314 118.700 -0.017 0.000 2.313 102 N HA 0.066 4.832 4.740 0.044 0.000 0.207 102 N C 0.164 175.670 175.510 -0.007 0.000 1.141 102 N CA 0.461 53.506 53.050 -0.009 0.000 0.830 102 N CB 1.255 39.733 38.487 -0.015 0.000 1.008 102 N HN 0.286 nan 8.380 nan 0.000 0.481 103 G N -0.739 108.058 108.800 -0.006 0.000 2.141 103 G HA2 -0.242 3.744 3.960 0.044 0.000 0.231 103 G HA3 -0.242 3.744 3.960 0.044 0.000 0.231 103 G C 0.256 175.149 174.900 -0.012 0.000 0.984 103 G CA -0.059 45.041 45.100 0.001 0.000 0.660 103 G HN 0.544 nan 8.290 nan 0.000 0.525 104 A N 0.207 123.005 122.820 -0.038 0.000 2.511 104 A HA 0.448 4.795 4.320 0.044 0.000 0.242 104 A C 0.572 178.132 177.584 -0.040 0.000 1.069 104 A CA 0.735 52.743 52.037 -0.049 0.000 0.763 104 A CB 0.317 19.269 19.000 -0.080 0.000 1.001 104 A HN 0.571 nan 8.150 nan 0.000 0.498 105 D N 2.783 123.166 120.400 -0.027 0.000 2.348 105 D HA 0.053 4.719 4.640 0.044 0.000 0.259 105 D C 1.029 177.308 176.300 -0.035 0.000 1.296 105 D CA 0.134 54.126 54.000 -0.012 0.000 0.931 105 D CB 0.854 41.659 40.800 0.008 0.000 1.067 105 D HN 0.201 nan 8.370 nan 0.000 0.503 106 V N 4.530 124.432 119.914 -0.019 0.000 2.688 106 V HA -0.153 3.994 4.120 0.044 0.000 0.256 106 V C 0.801 176.890 176.094 -0.009 0.000 1.084 106 V CA 1.415 63.701 62.300 -0.022 0.000 1.103 106 V CB -0.310 31.529 31.823 0.027 0.000 0.688 106 V HN 0.518 nan 8.190 nan 0.000 0.480 107 N N 0.607 119.315 118.700 0.013 0.000 2.328 107 N HA 0.334 5.101 4.740 0.044 0.000 0.247 107 N C 0.157 175.705 175.510 0.063 0.000 1.165 107 N CA 0.557 53.635 53.050 0.046 0.000 0.873 107 N CB 0.797 39.319 38.487 0.059 0.000 1.125 107 N HN 0.475 nan 8.380 nan 0.000 0.513 108 A N 0.838 123.673 122.820 0.025 0.000 2.498 108 A HA 0.392 4.738 4.320 0.044 0.000 0.239 108 A C 0.395 178.121 177.584 0.238 0.000 1.068 108 A CA 0.280 52.373 52.037 0.093 0.000 0.766 108 A CB 0.281 19.309 19.000 0.048 0.000 1.003 108 A HN 0.232 nan 8.150 nan 0.000 0.497 109 M N 2.255 122.015 119.600 0.266 0.000 2.383 109 M HA 0.293 4.800 4.480 0.044 0.000 0.325 109 M C -0.493 175.929 176.300 0.204 0.000 1.092 109 M CA -0.934 54.521 55.300 0.257 0.000 0.961 109 M CB 1.915 34.594 32.600 0.132 0.000 1.672 109 M HN 0.896 nan 8.290 nan 0.000 0.438 110 D N 0.908 121.360 120.400 0.087 0.000 2.440 110 D HA 0.181 4.847 4.640 0.044 0.000 0.269 110 D C 0.543 176.846 176.300 0.005 0.000 1.249 110 D CA -0.547 53.462 54.000 0.016 0.000 1.055 110 D CB 0.282 41.067 40.800 -0.025 0.000 1.104 110 D HN 0.467 nan 8.370 nan 0.000 0.561 111 S N -1.120 114.571 115.700 -0.014 0.000 2.442 111 S HA -0.108 4.389 4.470 0.044 0.000 0.236 111 S C 0.454 175.012 174.600 -0.070 0.000 1.007 111 S CA 1.031 59.214 58.200 -0.029 0.000 0.965 111 S CB -0.283 62.907 63.200 -0.017 0.000 0.773 111 S HN 0.444 nan 8.310 nan 0.000 0.504 112 D N -0.263 120.077 120.400 -0.100 0.000 2.363 112 D HA 0.305 4.971 4.640 0.044 0.000 0.214 112 D C 1.305 177.495 176.300 -0.183 0.000 1.093 112 D CA 0.490 54.382 54.000 -0.180 0.000 0.837 112 D CB 0.167 40.835 40.800 -0.219 0.000 0.948 112 D HN 0.364 nan 8.370 nan 0.000 0.507 113 G N 0.860 109.596 108.800 -0.107 0.000 2.143 113 G HA2 -0.302 3.685 3.960 0.044 0.000 0.249 113 G HA3 -0.302 3.685 3.960 0.044 0.000 0.249 113 G C 0.351 175.166 174.900 -0.143 0.000 0.981 113 G CA -0.031 45.015 45.100 -0.091 0.000 0.665 113 G HN 0.230 nan 8.290 nan 0.000 0.528 114 M N 1.790 121.305 119.600 -0.141 0.000 2.211 114 M HA 0.400 4.907 4.480 0.044 0.000 0.356 114 M C 1.088 177.494 176.300 0.176 0.000 1.216 114 M CA 0.390 55.570 55.300 -0.201 0.000 1.134 114 M CB 0.985 33.539 32.600 -0.077 0.000 1.564 114 M HN 0.430 nan 8.290 nan 0.000 0.463 115 T N -0.610 114.192 114.554 0.412 0.000 2.936 115 T HA 0.431 4.807 4.350 0.044 0.000 0.282 115 T C -2.284 172.658 174.700 0.402 0.000 1.003 115 T CA -1.889 60.490 62.100 0.465 0.000 1.005 115 T CB 1.378 70.474 68.868 0.380 0.000 1.097 115 T HN 0.311 nan 8.240 nan 0.000 0.532 116 P HA -0.040 nan 4.420 nan 0.000 0.219 116 P C 1.537 178.924 177.300 0.145 0.000 1.146 116 P CA 0.326 63.481 63.100 0.093 0.000 0.808 116 P CB -0.013 31.634 31.700 -0.088 0.000 0.779 117 L N -1.403 119.888 121.223 0.113 0.000 2.093 117 L HA -0.163 4.204 4.340 0.044 0.000 0.208 117 L C 2.080 178.970 176.870 0.034 0.000 1.085 117 L CA 2.020 56.886 54.840 0.044 0.000 0.755 117 L CB -1.181 40.858 42.059 -0.034 0.000 0.904 117 L HN 0.031 nan 8.230 nan 0.000 0.435 118 H N -1.041 118.090 119.070 0.102 0.000 2.321 118 H HA -0.130 4.492 4.556 0.110 0.000 0.300 118 H C 2.163 177.536 175.328 0.075 0.000 1.087 118 H CA 2.191 58.290 56.048 0.085 0.000 1.319 118 H CB -0.256 29.569 29.762 0.104 0.000 1.379 118 H HN 0.269 nan 8.280 nan 0.000 0.501 119 L N -0.254 121.134 121.223 0.276 0.000 2.017 119 L HA -0.156 4.211 4.340 0.044 0.000 0.208 119 L C 2.749 179.733 176.870 0.191 0.000 1.073 119 L CA 0.968 55.972 54.840 0.273 0.000 0.745 119 L CB -0.629 41.657 42.059 0.378 0.000 0.894 119 L HN 0.342 nan 8.230 nan 0.000 0.432 120 A N 0.129 123.070 122.820 0.202 0.000 1.972 120 A HA -0.146 4.201 4.320 0.044 0.000 0.219 120 A C 2.532 180.142 177.584 0.043 0.000 1.169 120 A CA 1.659 53.827 52.037 0.217 0.000 0.635 120 A CB -0.594 18.536 19.000 0.218 0.000 0.810 120 A HN 0.416 nan 8.150 nan 0.000 0.446 121 A N 0.402 123.220 122.820 -0.002 0.000 1.933 121 A HA -0.168 4.178 4.320 0.044 0.000 0.218 121 A C 2.079 179.540 177.584 -0.206 0.000 1.175 121 A CA 1.967 53.957 52.037 -0.078 0.000 0.628 121 A CB -0.480 18.485 19.000 -0.058 0.000 0.814 121 A HN 0.633 nan 8.150 nan 0.000 0.444 122 K N -1.629 118.590 120.400 -0.303 0.000 2.281 122 K HA -0.186 4.160 4.320 0.044 0.000 0.203 122 K C 1.141 177.199 176.600 -0.904 0.000 1.046 122 K CA 1.717 57.634 56.287 -0.617 0.000 0.938 122 K CB -0.297 31.748 32.500 -0.757 0.000 0.737 122 K HN 0.696 nan 8.250 nan 0.000 0.458 123 W N -0.417 120.604 121.300 -0.465 0.000 2.998 123 W HA 0.342 5.031 4.660 0.050 0.000 0.336 123 W C 0.589 176.737 176.519 -0.618 0.000 1.112 123 W CA -0.147 56.776 57.345 -0.704 0.000 1.682 123 W CB 0.892 29.559 29.460 -1.321 0.000 1.065 123 W HN 0.205 nan 8.180 nan 0.000 0.570 124 G N 0.974 109.632 108.800 -0.237 0.000 2.256 124 G HA2 -0.348 3.639 3.960 0.044 0.000 0.272 124 G HA3 -0.348 3.639 3.960 0.044 0.000 0.272 124 G C -0.391 174.512 174.900 0.006 0.000 1.076 124 G CA -0.491 44.548 45.100 -0.103 0.000 0.882 124 G HN 0.462 nan 8.290 nan 0.000 0.497 125 Y N 0.355 120.686 120.300 0.051 0.000 2.594 125 Y HA 0.302 4.878 4.550 0.042 0.000 0.344 125 Y C 2.220 178.134 175.900 0.023 0.000 1.185 125 Y CA -0.915 57.203 58.100 0.031 0.000 1.565 125 Y CB 0.105 38.584 38.460 0.032 0.000 1.415 125 Y HN 0.236 nan 8.280 nan 0.000 0.488 126 L N 0.948 122.275 121.223 0.174 0.000 1.990 126 L HA -0.253 4.113 4.340 0.044 0.000 0.213 126 L C 1.927 178.847 176.870 0.082 0.000 1.072 126 L CA 1.645 56.546 54.840 0.101 0.000 0.755 126 L CB -0.340 41.763 42.059 0.073 0.000 0.889 126 L HN 0.585 nan 8.230 nan 0.000 0.432 127 E N 0.283 120.525 120.200 0.070 0.000 2.077 127 E HA -0.195 4.182 4.350 0.044 0.000 0.193 127 E C 2.291 178.916 176.600 0.043 0.000 0.989 127 E CA 1.171 57.595 56.400 0.041 0.000 0.800 127 E CB -0.097 29.611 29.700 0.014 0.000 0.746 127 E HN 0.467 nan 8.360 nan 0.000 0.452 128 I N 0.419 121.019 120.570 0.050 0.000 2.315 128 I HA -0.233 3.964 4.170 0.044 0.000 0.248 128 I C 2.227 178.390 176.117 0.076 0.000 1.117 128 I CA 0.603 61.934 61.300 0.052 0.000 1.404 128 I CB -0.102 37.935 38.000 0.061 0.000 1.071 128 I HN 0.004 nan 8.210 nan 0.000 0.419 129 V N 0.820 120.790 119.914 0.093 0.000 2.343 129 V HA -0.283 3.864 4.120 0.044 0.000 0.247 129 V C 2.337 178.468 176.094 0.062 0.000 1.051 129 V CA 1.909 64.255 62.300 0.076 0.000 1.036 129 V CB -0.635 31.231 31.823 0.072 0.000 0.654 129 V HN 0.447 nan 8.190 nan 0.000 0.451 130 E N -0.181 120.054 120.200 0.059 0.000 2.031 130 E HA -0.176 4.201 4.350 0.044 0.000 0.193 130 E C 2.283 178.923 176.600 0.068 0.000 0.994 130 E CA 1.540 57.971 56.400 0.052 0.000 0.800 130 E CB -0.293 29.433 29.700 0.043 0.000 0.752 130 E HN 0.416 nan 8.360 nan 0.000 0.447 131 V N 1.707 121.669 119.914 0.079 0.000 2.324 131 V HA -0.282 3.864 4.120 0.044 0.000 0.250 131 V C 2.320 178.522 176.094 0.180 0.000 1.060 131 V CA 1.559 63.936 62.300 0.130 0.000 1.042 131 V CB -0.477 31.400 31.823 0.090 0.000 0.650 131 V HN 0.265 nan 8.190 nan 0.000 0.450 132 L N -1.048 120.238 121.223 0.105 0.000 2.027 132 L HA -0.166 4.201 4.340 0.044 0.000 0.206 132 L C 2.414 179.346 176.870 0.104 0.000 1.074 132 L CA 1.485 56.381 54.840 0.093 0.000 0.745 132 L CB -0.525 41.568 42.059 0.056 0.000 0.898 132 L HN 0.288 nan 8.230 nan 0.000 0.433 133 L N -0.056 121.211 121.223 0.073 0.000 2.012 133 L HA -0.268 4.099 4.340 0.044 0.000 0.210 133 L C 2.705 179.601 176.870 0.044 0.000 1.073 133 L CA 1.490 56.360 54.840 0.050 0.000 0.748 133 L CB -0.586 41.493 42.059 0.034 0.000 0.891 133 L HN 0.264 nan 8.230 nan 0.000 0.431 134 K N -0.582 119.843 120.400 0.041 0.000 2.113 134 K HA -0.222 4.124 4.320 0.044 0.000 0.208 134 K C 1.822 178.369 176.600 -0.089 0.000 1.047 134 K CA 1.414 57.685 56.287 -0.026 0.000 0.928 134 K CB -0.098 32.381 32.500 -0.035 0.000 0.716 134 K HN 0.425 nan 8.250 nan 0.000 0.446 135 H N -1.119 117.954 119.070 0.005 0.000 2.547 135 H HA 0.072 4.651 4.556 0.040 0.000 0.274 135 H C 0.683 176.013 175.328 0.005 0.000 1.024 135 H CA 0.858 56.908 56.048 0.004 0.000 1.155 135 H CB 0.476 30.239 29.762 0.002 0.000 1.344 135 H HN 0.602 nan 8.280 nan 0.000 0.598 136 G N 0.686 109.527 108.800 0.069 0.000 2.132 136 G HA2 -0.238 3.749 3.960 0.044 0.000 0.228 136 G HA3 -0.238 3.749 3.960 0.044 0.000 0.228 136 G C 0.442 175.372 174.900 0.051 0.000 1.000 136 G CA 0.069 45.197 45.100 0.048 0.000 0.693 136 G HN 0.624 nan 8.290 nan 0.000 0.515 137 A N 0.115 122.969 122.820 0.056 0.000 2.520 137 A HA 0.470 4.816 4.320 0.044 0.000 0.245 137 A C 0.500 178.103 177.584 0.031 0.000 1.072 137 A CA 0.785 52.848 52.037 0.044 0.000 0.761 137 A CB 0.301 19.325 19.000 0.040 0.000 1.004 137 A HN 0.669 nan 8.150 nan 0.000 0.499 138 D N 2.700 123.121 120.400 0.034 0.000 2.359 138 D HA 0.135 4.802 4.640 0.044 0.000 0.250 138 D C 0.864 177.173 176.300 0.014 0.000 1.264 138 D CA 0.138 54.156 54.000 0.030 0.000 0.911 138 D CB 0.803 41.631 40.800 0.046 0.000 1.056 138 D HN 0.189 nan 8.370 nan 0.000 0.499 139 V N 4.044 123.959 119.914 0.002 0.000 2.913 139 V HA -0.138 4.008 4.120 0.044 0.000 0.260 139 V C 1.046 177.136 176.094 -0.005 0.000 1.098 139 V CA 1.661 63.952 62.300 -0.014 0.000 1.121 139 V CB -0.578 31.241 31.823 -0.007 0.000 0.714 139 V HN 0.564 nan 8.190 nan 0.000 0.487 140 N N 0.378 119.087 118.700 0.014 0.000 2.280 140 N HA 0.300 5.067 4.740 0.044 0.000 0.192 140 N C 0.601 176.150 175.510 0.065 0.000 1.109 140 N CA 0.331 53.399 53.050 0.031 0.000 0.855 140 N CB 0.183 38.684 38.487 0.022 0.000 0.974 140 N HN 0.483 nan 8.380 nan 0.000 0.482 141 A N 1.260 124.128 122.820 0.080 0.000 2.546 141 A HA 0.043 4.390 4.320 0.044 0.000 0.243 141 A C 0.144 177.875 177.584 0.245 0.000 1.063 141 A CA 0.439 52.568 52.037 0.153 0.000 0.757 141 A CB 0.273 19.395 19.000 0.203 0.000 0.991 141 A HN 0.243 nan 8.150 nan 0.000 0.503 142 Q N 0.777 120.693 119.800 0.193 0.000 2.306 142 Q HA 0.369 4.735 4.340 0.044 0.000 0.265 142 Q C -0.557 175.493 176.000 0.084 0.000 1.022 142 Q CA -0.903 55.010 55.803 0.183 0.000 0.853 142 Q CB 1.885 30.691 28.738 0.114 0.000 1.327 142 Q HN 0.930 nan 8.270 nan 0.000 0.449 143 D N 0.708 121.111 120.400 0.005 0.000 2.539 143 D HA 0.066 4.732 4.640 0.044 0.000 0.280 143 D C 0.625 176.859 176.300 -0.110 0.000 1.208 143 D CA -0.436 53.478 54.000 -0.143 0.000 1.088 143 D CB 0.651 41.280 40.800 -0.284 0.000 1.149 143 D HN 0.405 nan 8.370 nan 0.000 0.596 144 K N -1.068 119.190 120.400 -0.236 0.000 2.063 144 K HA -0.122 4.224 4.320 0.044 0.000 0.208 144 K C 1.377 177.848 176.600 -0.214 0.000 1.048 144 K CA 1.276 57.384 56.287 -0.298 0.000 0.928 144 K CB -0.417 31.767 32.500 -0.526 0.000 0.713 144 K HN 0.285 nan 8.250 nan 0.000 0.442 145 F N 0.944 120.883 119.950 -0.020 0.000 2.695 145 F HA 0.252 4.800 4.527 0.035 0.000 0.301 145 F C 1.312 177.117 175.800 0.007 0.000 1.182 145 F CA 0.274 58.269 58.000 -0.009 0.000 1.412 145 F CB -0.339 38.652 39.000 -0.015 0.000 1.056 145 F HN 0.268 nan 8.300 nan 0.000 0.522 146 G N 0.898 109.780 108.800 0.137 0.000 2.258 146 G HA2 -0.345 3.642 3.960 0.044 0.000 0.274 146 G HA3 -0.345 3.642 3.960 0.044 0.000 0.274 146 G C 0.371 175.353 174.900 0.137 0.000 1.021 146 G CA 0.114 45.281 45.100 0.112 0.000 0.798 146 G HN 0.410 nan 8.290 nan 0.000 0.507 147 K N 0.300 120.800 120.400 0.168 0.000 2.123 147 K HA 0.638 4.984 4.320 0.044 0.000 0.259 147 K C 0.805 177.570 176.600 0.274 0.000 0.960 147 K CA -0.103 56.298 56.287 0.192 0.000 0.872 147 K CB 1.446 34.062 32.500 0.194 0.000 1.079 147 K HN 0.287 nan 8.250 nan 0.000 0.440 148 T N -2.230 112.476 114.554 0.253 0.000 2.889 148 T HA 0.405 4.782 4.350 0.044 0.000 0.278 148 T C 1.259 176.025 174.700 0.110 0.000 0.995 148 T CA -0.499 61.740 62.100 0.232 0.000 0.966 148 T CB 1.348 70.310 68.868 0.156 0.000 1.237 148 T HN 0.480 nan 8.240 nan 0.000 0.591 149 A N -0.168 122.557 122.820 -0.158 0.000 1.972 149 A HA 0.073 4.419 4.320 0.044 0.000 0.219 149 A C 1.920 179.509 177.584 0.008 0.000 1.169 149 A CA 1.313 53.249 52.037 -0.169 0.000 0.635 149 A CB -1.263 17.610 19.000 -0.211 0.000 0.810 149 A HN 0.803 nan 8.150 nan 0.000 0.446 150 F N 1.510 121.427 119.950 -0.055 0.000 2.075 150 F HA -0.193 4.304 4.527 -0.049 0.000 0.297 150 F C 1.865 177.655 175.800 -0.017 0.000 1.113 150 F CA 2.166 60.147 58.000 -0.031 0.000 1.218 150 F CB -0.303 38.685 39.000 -0.020 0.000 0.984 150 F HN 0.273 nan 8.300 nan 0.000 0.472 151 D N 0.574 120.966 120.400 -0.013 0.000 2.182 151 D HA -0.187 4.480 4.640 0.044 0.000 0.201 151 D C 2.436 178.653 176.300 -0.138 0.000 0.986 151 D CA 1.311 55.252 54.000 -0.099 0.000 0.847 151 D CB -0.158 40.684 40.800 0.069 0.000 0.942 151 D HN 0.290 nan 8.370 nan 0.000 0.467 152 I N 0.961 121.491 120.570 -0.067 0.000 2.315 152 I HA -0.152 4.045 4.170 0.044 0.000 0.248 152 I C 2.363 178.374 176.117 -0.175 0.000 1.117 152 I CA 0.780 62.034 61.300 -0.077 0.000 1.404 152 I CB -0.946 37.058 38.000 0.007 0.000 1.071 152 I HN -0.135 nan 8.210 nan 0.000 0.419 153 S N 1.344 116.912 115.700 -0.219 0.000 2.402 153 S HA -0.102 4.394 4.470 0.044 0.000 0.229 153 S C 2.029 176.461 174.600 -0.280 0.000 1.021 153 S CA 1.320 59.373 58.200 -0.245 0.000 0.974 153 S CB -0.272 62.788 63.200 -0.232 0.000 0.800 153 S HN 0.586 nan 8.310 nan 0.000 0.484 154 I N 0.137 120.490 120.570 -0.363 0.000 2.333 154 I HA -0.056 4.140 4.170 0.044 0.000 0.246 154 I C 1.340 177.332 176.117 -0.209 0.000 1.106 154 I CA 1.384 62.502 61.300 -0.304 0.000 1.411 154 I CB -0.569 37.216 38.000 -0.360 0.000 1.082 154 I HN -0.055 nan 8.210 nan 0.000 0.420 155 D N 1.633 121.915 120.400 -0.197 0.000 2.218 155 D HA -0.130 4.537 4.640 0.044 0.000 0.204 155 D C 1.550 177.746 176.300 -0.174 0.000 0.976 155 D CA 1.051 54.952 54.000 -0.164 0.000 0.853 155 D CB -0.346 40.365 40.800 -0.149 0.000 0.939 155 D HN 0.508 nan 8.370 nan 0.000 0.481 156 N N -0.545 118.033 118.700 -0.203 0.000 2.205 156 N HA 0.109 4.875 4.740 0.044 0.000 0.201 156 N C 0.844 176.247 175.510 -0.179 0.000 1.128 156 N CA 0.533 53.448 53.050 -0.225 0.000 0.867 156 N CB 1.362 39.656 38.487 -0.322 0.000 0.996 156 N HN 0.122 nan 8.380 nan 0.000 0.503 157 G N 1.967 110.673 108.800 -0.158 0.000 2.221 157 G HA2 -0.236 3.750 3.960 0.044 0.000 0.265 157 G HA3 -0.236 3.750 3.960 0.044 0.000 0.265 157 G C -0.245 174.588 174.900 -0.112 0.000 1.041 157 G CA -0.276 44.750 45.100 -0.123 0.000 0.807 157 G HN 0.274 nan 8.290 nan 0.000 0.502 158 N N 0.649 119.268 118.700 -0.134 0.000 3.229 158 N HA 0.312 5.078 4.740 0.044 0.000 0.275 158 N C 1.298 176.755 175.510 -0.089 0.000 1.225 158 N CA 0.110 53.096 53.050 -0.106 0.000 1.119 158 N CB 0.789 39.202 38.487 -0.124 0.000 1.392 158 N HN 0.495 nan 8.380 nan 0.000 0.520 159 E N 0.642 120.801 120.200 -0.068 0.000 2.097 159 E HA -0.208 4.168 4.350 0.044 0.000 0.196 159 E C 1.003 177.592 176.600 -0.017 0.000 1.000 159 E CA 1.362 57.735 56.400 -0.046 0.000 0.804 159 E CB 0.150 29.832 29.700 -0.029 0.000 0.740 159 E HN 0.451 nan 8.360 nan 0.000 0.454 160 D N 0.403 120.795 120.400 -0.013 0.000 2.088 160 D HA -0.172 4.495 4.640 0.044 0.000 0.191 160 D C 2.079 178.389 176.300 0.016 0.000 0.992 160 D CA 1.010 55.014 54.000 0.006 0.000 0.831 160 D CB -0.510 40.293 40.800 0.005 0.000 0.973 160 D HN 0.090 nan 8.370 nan 0.000 0.447 161 L N 1.274 122.500 121.223 0.004 0.000 2.079 161 L HA -0.135 4.231 4.340 0.044 0.000 0.210 161 L C 2.259 179.154 176.870 0.040 0.000 1.081 161 L CA 1.786 56.636 54.840 0.016 0.000 0.752 161 L CB -0.852 41.202 42.059 -0.009 0.000 0.896 161 L HN -0.003 nan 8.230 nan 0.000 0.433 162 A N -0.736 122.087 122.820 0.005 0.000 1.865 162 A HA -0.222 4.124 4.320 0.044 0.000 0.217 162 A C 2.144 179.874 177.584 0.243 0.000 1.191 162 A CA 1.867 53.925 52.037 0.036 0.000 0.623 162 A CB -0.689 18.230 19.000 -0.135 0.000 0.826 162 A HN 0.540 nan 8.150 nan 0.000 0.444 163 E N -0.175 120.110 120.200 0.141 0.000 2.160 163 E HA -0.162 4.215 4.350 0.044 0.000 0.195 163 E C 1.979 178.638 176.600 0.099 0.000 0.991 163 E CA 1.134 57.610 56.400 0.127 0.000 0.810 163 E CB -0.383 29.358 29.700 0.069 0.000 0.742 163 E HN 0.764 nan 8.360 nan 0.000 0.466 164 I N 0.579 121.200 120.570 0.085 0.000 2.233 164 I HA -0.211 3.985 4.170 0.044 0.000 0.243 164 I C 2.188 178.344 176.117 0.065 0.000 1.093 164 I CA 0.635 61.971 61.300 0.060 0.000 1.380 164 I CB -0.214 37.815 38.000 0.049 0.000 1.067 164 I HN 0.014 nan 8.210 nan 0.000 0.413 165 L N 0.613 121.904 121.223 0.114 0.000 2.642 165 L HA -0.181 4.185 4.340 0.044 0.000 0.236 165 L C 2.133 179.021 176.870 0.031 0.000 1.169 165 L CA 0.360 55.269 54.840 0.114 0.000 0.851 165 L CB -0.529 41.664 42.059 0.223 0.000 0.968 165 L HN 0.299 nan 8.230 nan 0.000 0.453 166 Q N 1.586 121.388 119.800 0.003 0.000 2.443 166 Q HA -0.165 4.202 4.340 0.044 0.000 0.213 166 Q C 0.976 176.901 176.000 -0.126 0.000 0.982 166 Q CA 0.905 56.627 55.803 -0.135 0.000 0.894 166 Q CB -0.079 28.624 28.738 -0.059 0.000 0.947 166 Q HN 0.496 nan 8.270 nan 0.000 0.480 167 K N 0.033 120.394 120.400 -0.066 0.000 2.751 167 K HA 0.166 4.513 4.320 0.044 0.000 0.252 167 K C -0.628 175.935 176.600 -0.061 0.000 1.277 167 K CA -0.108 56.147 56.287 -0.053 0.000 1.226 167 K CB -0.202 32.283 32.500 -0.024 0.000 1.658 167 K HN 0.056 nan 8.250 nan 0.000 0.303 168 L N 0.000 121.164 121.223 -0.099 0.000 2.949 168 L HA 0.000 4.367 4.340 0.044 0.000 0.249 168 L CA 0.000 54.787 54.840 -0.088 0.000 0.813 168 L CB 0.000 41.972 42.059 -0.144 0.000 0.961 168 L HN 0.000 nan 8.230 nan 0.000 0.502