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 1rwt_1_C DATA FIRST_RESID 14 DATA SEQUENCE SPWYGPDRVK YLGPFSGESP SYLTGEFPGD YGWDTAGLSA DPETFAKNRE DATA SEQUENCE LEVIHCRWAM LGALGCVFPE LLARNGVKFG EAVWFKAGSQ IFSEGGLDYL DATA SEQUENCE GNPSLVHAQS ILAIWACQVI LMGAVEGYRI AGGPLGEVVD PLYPGGSFDP DATA SEQUENCE LGLADDPEAF AELKVKEIKN GRLAMFSMFG FFVQAIVTGK GPLENLADHL DATA SEQUENCE ADPVNNNAWN FATNFVPG 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.491 174.600 -0.182 0.000 1.055 14 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 14 S CB 0.000 63.253 63.200 0.088 0.000 0.593 15 P HA 0.275 nan 4.420 nan 0.000 0.245 15 P C 0.095 176.910 177.300 -0.810 0.000 1.206 15 P CA 0.486 63.150 63.100 -0.727 0.000 0.781 15 P CB -0.280 30.795 31.700 -1.042 0.000 0.994 16 W N -1.366 119.863 121.300 -0.119 0.000 3.127 16 W HA 0.293 4.953 4.660 -0.000 0.000 0.344 16 W C 0.167 176.377 176.519 -0.514 0.000 1.151 16 W CA -0.521 56.623 57.345 -0.335 0.000 1.765 16 W CB 0.070 29.315 29.460 -0.358 0.000 1.085 16 W HN -0.199 nan 8.180 nan 0.000 0.596 17 Y N 0.378 120.699 120.300 0.034 0.000 2.615 17 Y HA 0.652 5.202 4.550 -0.000 0.000 0.341 17 Y C 0.871 176.746 175.900 -0.041 0.000 1.089 17 Y CA -0.876 57.226 58.100 0.003 0.000 1.049 17 Y CB 1.377 39.836 38.460 -0.002 0.000 1.296 17 Y HN -0.024 nan 8.280 nan 0.000 0.470 18 G N 1.240 110.130 108.800 0.150 0.000 2.760 18 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.246 18 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.246 18 G C -2.048 172.863 174.900 0.018 0.000 1.359 18 G CA -0.500 44.634 45.100 0.056 0.000 0.861 18 G HN 0.519 nan 8.290 nan 0.000 0.541 19 P HA -0.009 nan 4.420 nan 0.000 0.218 19 P C 0.566 177.851 177.300 -0.025 0.000 1.148 19 P CA 1.846 64.941 63.100 -0.009 0.000 0.822 19 P CB 0.079 31.773 31.700 -0.010 0.000 0.784 20 D N -0.372 120.005 120.400 -0.039 0.000 2.388 20 D HA 0.053 4.693 4.640 -0.000 0.000 0.221 20 D C 1.002 177.243 176.300 -0.098 0.000 1.133 20 D CA -0.115 53.847 54.000 -0.063 0.000 0.831 20 D CB 0.167 40.926 40.800 -0.068 0.000 0.962 20 D HN 0.416 nan 8.370 nan 0.000 0.502 21 R N 0.437 120.880 120.500 -0.096 0.000 2.784 21 R HA 0.209 4.549 4.340 -0.000 0.000 0.266 21 R C 0.697 176.896 176.300 -0.169 0.000 1.044 21 R CA -0.549 55.456 56.100 -0.158 0.000 1.151 21 R CB 0.288 30.510 30.300 -0.131 0.000 1.037 21 R HN -0.182 nan 8.270 nan 0.000 0.478 22 V N -1.146 118.618 119.914 -0.249 0.000 2.963 22 V HA 0.269 4.388 4.120 -0.000 0.000 0.306 22 V C -0.180 175.861 176.094 -0.088 0.000 1.077 22 V CA -0.502 61.695 62.300 -0.171 0.000 1.124 22 V CB 0.558 32.279 31.823 -0.170 0.000 0.987 22 V HN 0.670 nan 8.190 nan 0.000 0.487 23 K N 2.333 122.780 120.400 0.078 0.000 2.340 23 K HA 0.327 4.647 4.320 -0.000 0.000 0.244 23 K C 0.284 177.094 176.600 0.351 0.000 0.973 23 K CA -0.490 55.939 56.287 0.237 0.000 0.828 23 K CB 1.604 34.181 32.500 0.130 0.000 1.226 23 K HN 0.886 nan 8.250 nan 0.000 0.437 24 Y N -0.432 120.010 120.300 0.237 0.000 2.569 24 Y HA 0.049 4.599 4.550 -0.000 0.000 0.293 24 Y C 0.657 176.503 175.900 -0.090 0.000 1.144 24 Y CA 1.009 59.115 58.100 0.010 0.000 1.321 24 Y CB -0.162 38.185 38.460 -0.189 0.000 0.982 24 Y HN 0.327 nan 8.280 nan 0.000 0.558 25 L N 0.669 121.556 121.223 -0.560 0.000 3.014 25 L HA 0.427 4.767 4.340 -0.000 0.000 0.263 25 L C 1.492 178.284 176.870 -0.129 0.000 1.207 25 L CA 0.008 54.579 54.840 -0.450 0.000 1.017 25 L CB 0.143 41.844 42.059 -0.596 0.000 1.360 25 L HN 0.578 nan 8.230 nan 0.000 0.560 26 G N 1.811 110.558 108.800 -0.089 0.000 2.622 26 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.307 26 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.307 26 G C -1.549 173.265 174.900 -0.142 0.000 1.226 26 G CA 0.426 45.480 45.100 -0.076 0.000 0.997 26 G HN 0.271 nan 8.290 nan 0.000 0.551 27 P HA 0.126 nan 4.420 nan 0.000 0.222 27 P C 1.356 178.410 177.300 -0.409 0.000 1.147 27 P CA 1.301 64.157 63.100 -0.406 0.000 0.790 27 P CB -0.147 31.174 31.700 -0.631 0.000 0.780 28 F N -1.364 118.523 119.950 -0.105 0.000 2.692 28 F HA 0.134 4.661 4.527 -0.000 0.000 0.303 28 F C 1.950 177.662 175.800 -0.145 0.000 1.114 28 F CA 0.005 57.937 58.000 -0.114 0.000 1.361 28 F CB -0.508 38.416 39.000 -0.126 0.000 1.063 28 F HN -0.184 nan 8.300 nan 0.000 0.550 29 S N 0.203 115.888 115.700 -0.024 0.000 2.419 29 S HA 0.019 4.489 4.470 -0.000 0.000 0.235 29 S C 1.804 176.406 174.600 0.003 0.000 1.019 29 S CA 0.753 58.913 58.200 -0.067 0.000 0.982 29 S CB -0.781 62.392 63.200 -0.043 0.000 0.789 29 S HN 0.676 nan 8.310 nan 0.000 0.490 30 G N 1.457 110.266 108.800 0.016 0.000 2.601 30 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.261 30 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.261 30 G C -0.477 174.439 174.900 0.026 0.000 1.289 30 G CA -0.262 44.854 45.100 0.026 0.000 0.920 30 G HN 0.386 nan 8.290 nan 0.000 0.571 31 E N 0.529 120.746 120.200 0.028 0.000 2.257 31 E HA 0.386 4.736 4.350 -0.000 0.000 0.278 31 E C 0.672 177.289 176.600 0.027 0.000 1.049 31 E CA 0.371 56.783 56.400 0.021 0.000 0.876 31 E CB 0.877 30.586 29.700 0.015 0.000 1.035 31 E HN 0.578 nan 8.360 nan 0.000 0.419 32 S N 4.325 120.037 115.700 0.019 0.000 2.585 32 S HA 0.228 4.698 4.470 -0.000 0.000 0.273 32 S C -2.253 172.307 174.600 -0.067 0.000 1.339 32 S CA -1.276 56.929 58.200 0.007 0.000 1.028 32 S CB 0.481 63.689 63.200 0.013 0.000 0.906 32 S HN 0.243 nan 8.310 nan 0.000 0.528 33 P HA 0.100 nan 4.420 nan 0.000 0.264 33 P C 0.659 177.744 177.300 -0.357 0.000 1.193 33 P CA -0.083 62.797 63.100 -0.366 0.000 0.763 33 P CB 0.612 31.858 31.700 -0.757 0.000 0.810 34 S N 2.700 118.283 115.700 -0.195 0.000 2.420 34 S HA -0.258 4.212 4.470 -0.000 0.000 0.237 34 S C 1.537 176.129 174.600 -0.014 0.000 1.023 34 S CA 1.382 59.547 58.200 -0.059 0.000 0.991 34 S CB -1.333 61.887 63.200 0.033 0.000 0.792 34 S HN 0.607 nan 8.310 nan 0.000 0.488 35 Y N 0.298 120.597 120.300 -0.002 0.000 2.511 35 Y HA 0.556 5.106 4.550 -0.000 0.000 0.279 35 Y C 0.678 176.589 175.900 0.017 0.000 1.157 35 Y CA -0.806 57.295 58.100 0.003 0.000 1.300 35 Y CB -0.251 38.176 38.460 -0.056 0.000 1.052 35 Y HN 0.132 nan 8.280 nan 0.000 0.529 36 L N 2.792 123.893 121.223 -0.204 0.000 2.407 36 L HA 0.243 4.583 4.340 -0.000 0.000 0.261 36 L C 0.790 177.683 176.870 0.039 0.000 1.108 36 L CA -0.105 54.713 54.840 -0.037 0.000 0.995 36 L CB 0.627 42.589 42.059 -0.162 0.000 1.349 36 L HN 0.348 nan 8.230 nan 0.000 0.423 37 T N -3.024 111.604 114.554 0.123 0.000 3.144 37 T HA 0.137 4.487 4.350 -0.000 0.000 0.249 37 T C 1.242 175.988 174.700 0.076 0.000 1.089 37 T CA 0.352 62.500 62.100 0.081 0.000 0.989 37 T CB 0.318 69.234 68.868 0.079 0.000 0.992 37 T HN 0.719 nan 8.240 nan 0.000 0.540 38 G N 1.477 110.343 108.800 0.111 0.000 2.171 38 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.238 38 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.238 38 G C 0.334 175.316 174.900 0.138 0.000 1.039 38 G CA 0.428 45.590 45.100 0.104 0.000 0.759 38 G HN 0.631 nan 8.290 nan 0.000 0.501 39 E N -1.239 118.989 120.200 0.046 0.000 2.166 39 E HA 0.271 4.621 4.350 -0.000 0.000 0.192 39 E C 0.384 176.822 176.600 -0.271 0.000 0.967 39 E CA -0.016 56.259 56.400 -0.208 0.000 0.840 39 E CB 0.171 29.545 29.700 -0.544 0.000 0.795 39 E HN 0.425 nan 8.360 nan 0.000 0.470 40 F N 1.239 121.326 119.950 0.227 0.000 2.432 40 F HA 0.414 4.941 4.527 -0.000 0.000 0.329 40 F C -2.092 173.779 175.800 0.118 0.000 1.076 40 F CA -3.076 55.032 58.000 0.180 0.000 1.018 40 F CB 0.666 39.708 39.000 0.070 0.000 1.201 40 F HN -0.132 nan 8.300 nan 0.000 0.489 41 P HA 0.202 nan 4.420 nan 0.000 0.268 41 P C 0.546 177.886 177.300 0.066 0.000 1.205 41 P CA 0.604 63.710 63.100 0.010 0.000 0.771 41 P CB 0.551 32.294 31.700 0.073 0.000 0.858 42 G N 1.720 110.527 108.800 0.012 0.000 2.159 42 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.256 42 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.256 42 G C 0.132 175.225 174.900 0.321 0.000 0.977 42 G CA -0.080 45.144 45.100 0.207 0.000 0.652 42 G HN 0.652 nan 8.290 nan 0.000 0.531 43 D N 0.078 120.588 120.400 0.183 0.000 2.416 43 D HA 0.301 4.941 4.640 -0.000 0.000 0.240 43 D C 0.542 176.945 176.300 0.172 0.000 1.250 43 D CA -0.325 53.808 54.000 0.221 0.000 0.967 43 D CB -0.158 40.761 40.800 0.199 0.000 1.059 43 D HN 0.335 nan 8.370 nan 0.000 0.512 44 Y N 1.000 121.397 120.300 0.162 0.000 2.493 44 Y HA 0.240 4.790 4.550 -0.000 0.000 0.275 44 Y C 1.904 177.945 175.900 0.234 0.000 1.183 44 Y CA 0.164 58.382 58.100 0.197 0.000 1.258 44 Y CB 0.476 39.078 38.460 0.236 0.000 1.108 44 Y HN 0.600 nan 8.280 nan 0.000 0.521 45 G N -0.298 108.672 108.800 0.282 0.000 2.176 45 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.252 45 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.252 45 G C -0.458 174.572 174.900 0.217 0.000 1.024 45 G CA 0.023 45.247 45.100 0.207 0.000 0.755 45 G HN 0.340 nan 8.290 nan 0.000 0.507 46 W N 1.072 122.270 121.300 -0.169 0.000 2.318 46 W HA 0.687 5.347 4.660 -0.000 0.000 0.315 46 W C -0.570 175.775 176.519 -0.291 0.000 1.033 46 W CA -1.533 55.500 57.345 -0.521 0.000 1.275 46 W CB 1.355 30.231 29.460 -0.974 0.000 1.250 46 W HN 0.078 nan 8.180 nan 0.000 0.421 47 D N 3.188 123.516 120.400 -0.120 0.000 3.888 47 D HA -0.055 4.585 4.640 -0.000 0.000 0.271 47 D C 1.334 177.605 176.300 -0.049 0.000 1.399 47 D CA 0.615 54.489 54.000 -0.210 0.000 0.775 47 D CB -0.287 40.465 40.800 -0.081 0.000 1.356 47 D HN 0.286 nan 8.370 nan 0.000 0.753 48 T N -2.446 112.131 114.554 0.038 0.000 2.946 48 T HA -0.070 4.280 4.350 -0.000 0.000 0.271 48 T C 1.553 176.285 174.700 0.053 0.000 1.104 48 T CA 1.114 63.293 62.100 0.132 0.000 1.114 48 T CB 0.095 69.131 68.868 0.280 0.000 0.867 48 T HN 0.194 nan 8.240 nan 0.000 0.513 49 A N 0.533 123.338 122.820 -0.025 0.000 2.348 49 A HA 0.649 4.969 4.320 -0.000 0.000 0.224 49 A C 1.891 179.460 177.584 -0.025 0.000 1.227 49 A CA 0.357 52.376 52.037 -0.029 0.000 0.885 49 A CB -0.722 18.235 19.000 -0.072 0.000 0.933 49 A HN 1.189 nan 8.150 nan 0.000 0.506 50 G N 0.075 108.878 108.800 0.005 0.000 2.283 50 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.280 50 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.280 50 G C 0.671 175.531 174.900 -0.067 0.000 1.029 50 G CA 0.664 45.788 45.100 0.040 0.000 0.840 50 G HN 0.510 nan 8.290 nan 0.000 0.505 51 L N -0.629 120.536 121.223 -0.096 0.000 2.465 51 L HA 0.095 4.434 4.340 -0.000 0.000 0.224 51 L C 2.033 178.815 176.870 -0.147 0.000 1.145 51 L CA 1.314 56.084 54.840 -0.117 0.000 0.834 51 L CB 0.142 42.127 42.059 -0.124 0.000 0.944 51 L HN 0.302 nan 8.230 nan 0.000 0.451 52 S N -0.915 114.660 115.700 -0.210 0.000 2.749 52 S HA 0.309 4.778 4.470 -0.000 0.000 0.246 52 S C 1.698 175.832 174.600 -0.777 0.000 1.023 52 S CA 0.238 58.243 58.200 -0.324 0.000 1.012 52 S CB 0.824 63.827 63.200 -0.328 0.000 0.942 52 S HN 0.331 nan 8.310 nan 0.000 0.531 53 A N 1.781 124.066 122.820 -0.892 0.000 1.917 53 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 53 A C 1.175 178.320 177.584 -0.732 0.000 1.182 53 A CA 1.254 52.493 52.037 -1.329 0.000 0.633 53 A CB -0.306 18.355 19.000 -0.566 0.000 0.819 53 A HN 0.472 nan 8.150 nan 0.000 0.448 54 D N -0.223 119.956 120.400 -0.369 0.000 2.339 54 D HA 0.133 4.773 4.640 -0.000 0.000 0.256 54 D C -1.352 174.904 176.300 -0.073 0.000 1.214 54 D CA -1.839 52.058 54.000 -0.171 0.000 0.877 54 D CB 1.169 41.907 40.800 -0.103 0.000 1.111 54 D HN 0.121 nan 8.370 nan 0.000 0.478 55 P HA -0.194 nan 4.420 nan 0.000 0.216 55 P C 1.098 178.464 177.300 0.110 0.000 1.150 55 P CA 1.103 64.297 63.100 0.157 0.000 0.843 55 P CB 0.542 32.329 31.700 0.144 0.000 0.787 56 E N -0.513 119.712 120.200 0.041 0.000 2.072 56 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 56 E C 1.904 178.505 176.600 0.002 0.000 0.985 56 E CA 1.642 58.048 56.400 0.010 0.000 0.801 56 E CB -0.431 29.269 29.700 -0.000 0.000 0.750 56 E HN 0.158 nan 8.360 nan 0.000 0.452 57 T N 0.546 115.105 114.554 0.008 0.000 2.951 57 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 57 T C 1.294 176.028 174.700 0.056 0.000 1.073 57 T CA 0.576 62.677 62.100 0.001 0.000 1.134 57 T CB -0.281 68.571 68.868 -0.027 0.000 0.884 57 T HN 0.180 nan 8.240 nan 0.000 0.479 58 F N 2.796 122.674 119.950 -0.120 0.000 2.134 58 F HA 0.066 4.593 4.527 -0.000 0.000 0.299 58 F C 2.415 178.118 175.800 -0.160 0.000 1.097 58 F CA 0.494 58.419 58.000 -0.125 0.000 1.264 58 F CB -1.082 37.859 39.000 -0.098 0.000 1.001 58 F HN 0.167 nan 8.300 nan 0.000 0.479 59 A N 0.649 123.345 122.820 -0.207 0.000 1.902 59 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 59 A C 2.283 179.732 177.584 -0.225 0.000 1.181 59 A CA 1.531 53.356 52.037 -0.353 0.000 0.623 59 A CB -0.525 18.345 19.000 -0.218 0.000 0.818 59 A HN 0.263 nan 8.150 nan 0.000 0.443 60 K N 0.390 120.721 120.400 -0.115 0.000 2.025 60 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 60 K C 1.619 178.171 176.600 -0.080 0.000 1.049 60 K CA 1.264 57.502 56.287 -0.082 0.000 0.933 60 K CB -0.727 31.744 32.500 -0.049 0.000 0.714 60 K HN 0.461 nan 8.250 nan 0.000 0.438 61 N N 1.160 119.828 118.700 -0.053 0.000 2.166 61 N HA -0.123 4.616 4.740 -0.000 0.000 0.186 61 N C 1.832 177.298 175.510 -0.074 0.000 1.019 61 N CA 0.856 53.881 53.050 -0.042 0.000 0.856 61 N CB -0.142 38.360 38.487 0.025 0.000 0.993 61 N HN 0.239 nan 8.380 nan 0.000 0.426 62 R N 1.072 121.483 120.500 -0.149 0.000 2.096 62 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 62 R C 1.867 178.078 176.300 -0.148 0.000 1.127 62 R CA 1.050 57.028 56.100 -0.204 0.000 0.968 62 R CB -0.106 29.920 30.300 -0.457 0.000 0.861 62 R HN 0.459 nan 8.270 nan 0.000 0.440 63 E N 0.571 120.684 120.200 -0.145 0.000 2.072 63 E HA -0.141 4.208 4.350 -0.000 0.000 0.190 63 E C 2.139 178.713 176.600 -0.043 0.000 0.982 63 E CA 0.807 57.142 56.400 -0.110 0.000 0.803 63 E CB -0.077 29.562 29.700 -0.102 0.000 0.755 63 E HN 0.253 nan 8.360 nan 0.000 0.453 64 L N 1.076 122.280 121.223 -0.031 0.000 2.042 64 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 64 L C 2.644 179.526 176.870 0.020 0.000 1.076 64 L CA 1.307 56.158 54.840 0.018 0.000 0.749 64 L CB -0.276 41.749 42.059 -0.057 0.000 0.893 64 L HN 0.189 nan 8.230 nan 0.000 0.432 65 E N -0.154 120.017 120.200 -0.050 0.000 2.017 65 E HA -0.203 4.146 4.350 -0.000 0.000 0.193 65 E C 2.237 178.857 176.600 0.033 0.000 0.997 65 E CA 1.617 57.993 56.400 -0.039 0.000 0.804 65 E CB 0.069 29.744 29.700 -0.043 0.000 0.757 65 E HN 0.211 nan 8.360 nan 0.000 0.448 66 V N 1.779 121.694 119.914 0.002 0.000 2.392 66 V HA -0.275 3.844 4.120 -0.000 0.000 0.249 66 V C 2.392 178.496 176.094 0.017 0.000 1.059 66 V CA 1.232 63.527 62.300 -0.008 0.000 1.051 66 V CB -0.410 31.358 31.823 -0.092 0.000 0.658 66 V HN 0.394 nan 8.190 nan 0.000 0.455 67 I N -0.356 120.248 120.570 0.056 0.000 2.226 67 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 67 I C 2.409 178.679 176.117 0.254 0.000 1.100 67 I CA 1.866 63.236 61.300 0.116 0.000 1.374 67 I CB -1.351 36.742 38.000 0.155 0.000 1.057 67 I HN 0.377 nan 8.210 nan 0.000 0.413 68 H N -0.203 118.948 119.070 0.135 0.000 2.387 68 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 68 H C 2.515 177.923 175.328 0.133 0.000 1.090 68 H CA 1.691 57.837 56.048 0.163 0.000 1.332 68 H CB -0.403 29.407 29.762 0.080 0.000 1.386 68 H HN 0.273 nan 8.280 nan 0.000 0.516 69 C N 0.249 119.662 119.300 0.187 0.000 2.393 69 C HA -0.182 4.278 4.460 -0.000 0.000 0.276 69 C C 2.709 177.729 174.990 0.049 0.000 1.215 69 C CA 1.242 60.315 59.018 0.091 0.000 1.743 69 C CB -0.699 27.071 27.740 0.050 0.000 2.044 69 C HN 0.587 nan 8.230 nan 0.000 0.464 70 R N -1.174 119.325 120.500 -0.002 0.000 2.081 70 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 70 R C 2.123 178.347 176.300 -0.128 0.000 1.131 70 R CA 1.926 57.959 56.100 -0.111 0.000 0.960 70 R CB -0.371 29.797 30.300 -0.221 0.000 0.856 70 R HN 0.666 nan 8.270 nan 0.000 0.436 71 W N 0.568 121.845 121.300 -0.038 0.000 2.358 71 W HA -0.109 4.551 4.660 -0.000 0.000 0.303 71 W C 2.562 179.054 176.519 -0.044 0.000 1.208 71 W CA 1.022 58.337 57.345 -0.050 0.000 1.274 71 W CB -0.216 29.187 29.460 -0.094 0.000 1.138 71 W HN 0.176 nan 8.180 nan 0.000 0.515 72 A N -0.317 122.619 122.820 0.194 0.000 1.930 72 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 72 A C 1.891 179.479 177.584 0.006 0.000 1.175 72 A CA 1.670 53.750 52.037 0.072 0.000 0.627 72 A CB -0.730 18.302 19.000 0.052 0.000 0.815 72 A HN 0.265 nan 8.150 nan 0.000 0.443 73 M N -0.761 118.842 119.600 0.006 0.000 2.132 73 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 73 M C 2.105 178.396 176.300 -0.014 0.000 1.065 73 M CA 1.299 56.587 55.300 -0.020 0.000 1.122 73 M CB -0.448 32.136 32.600 -0.026 0.000 1.365 73 M HN 0.370 nan 8.290 nan 0.000 0.411 74 L N -0.594 120.623 121.223 -0.009 0.000 2.056 74 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 74 L C 2.673 179.573 176.870 0.050 0.000 1.078 74 L CA 1.297 56.138 54.840 0.002 0.000 0.749 74 L CB -1.170 40.872 42.059 -0.027 0.000 0.901 74 L HN 0.401 nan 8.230 nan 0.000 0.433 75 G N -0.507 108.339 108.800 0.077 0.000 2.418 75 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 75 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 75 G C 1.774 176.675 174.900 0.002 0.000 1.158 75 G CA 0.781 45.917 45.100 0.059 0.000 0.771 75 G HN 0.456 nan 8.290 nan 0.000 0.545 76 A N 0.492 123.282 122.820 -0.051 0.000 1.877 76 A HA 0.056 4.376 4.320 -0.000 0.000 0.216 76 A C 2.352 179.993 177.584 0.095 0.000 1.186 76 A CA 1.728 53.728 52.037 -0.062 0.000 0.620 76 A CB -0.512 18.379 19.000 -0.181 0.000 0.822 76 A HN 0.448 nan 8.150 nan 0.000 0.443 77 L N 0.216 121.476 121.223 0.062 0.000 2.017 77 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 77 L C 2.366 179.315 176.870 0.132 0.000 1.073 77 L CA 2.443 57.339 54.840 0.093 0.000 0.745 77 L CB -1.229 40.849 42.059 0.031 0.000 0.894 77 L HN 0.292 nan 8.230 nan 0.000 0.432 78 G N -1.538 107.323 108.800 0.101 0.000 2.432 78 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 78 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 78 G C 1.573 176.560 174.900 0.145 0.000 1.135 78 G CA 0.950 46.124 45.100 0.124 0.000 0.767 78 G HN 0.534 nan 8.290 nan 0.000 0.550 79 C N -0.370 119.009 119.300 0.132 0.000 2.466 79 C HA 0.071 4.530 4.460 -0.000 0.000 0.278 79 C C 3.034 178.082 174.990 0.097 0.000 1.288 79 C CA 0.584 59.672 59.018 0.116 0.000 1.722 79 C CB -0.665 27.031 27.740 -0.072 0.000 2.017 79 C HN 0.285 nan 8.230 nan 0.000 0.488 80 V N -0.196 119.800 119.914 0.137 0.000 2.407 80 V HA -0.132 3.988 4.120 -0.000 0.000 0.245 80 V C 2.041 178.190 176.094 0.091 0.000 1.041 80 V CA 1.675 64.036 62.300 0.102 0.000 1.040 80 V CB -0.784 31.148 31.823 0.183 0.000 0.671 80 V HN 0.453 nan 8.190 nan 0.000 0.455 81 F N 1.678 121.630 119.950 0.003 0.000 2.065 81 F HA -0.150 4.376 4.527 -0.000 0.000 0.298 81 F C -0.022 175.732 175.800 -0.077 0.000 1.112 81 F CA 2.402 60.397 58.000 -0.009 0.000 1.212 81 F CB -1.557 37.453 39.000 0.016 0.000 0.975 81 F HN 0.250 nan 8.300 nan 0.000 0.476 82 P HA -0.195 nan 4.420 nan 0.000 0.216 82 P C 1.392 178.350 177.300 -0.570 0.000 1.153 82 P CA 2.005 64.748 63.100 -0.595 0.000 0.848 82 P CB -0.160 31.113 31.700 -0.712 0.000 0.787 83 E N -0.519 119.486 120.200 -0.326 0.000 2.153 83 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 83 E C 1.833 178.346 176.600 -0.146 0.000 0.988 83 E CA 0.674 56.946 56.400 -0.214 0.000 0.811 83 E CB -0.550 29.066 29.700 -0.141 0.000 0.746 83 E HN 0.005 nan 8.360 nan 0.000 0.466 84 L N 0.733 121.859 121.223 -0.163 0.000 2.027 84 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 84 L C 2.115 178.899 176.870 -0.143 0.000 1.074 84 L CA 1.540 56.296 54.840 -0.140 0.000 0.745 84 L CB -0.327 41.636 42.059 -0.161 0.000 0.898 84 L HN 0.238 nan 8.230 nan 0.000 0.433 85 L N -0.730 120.371 121.223 -0.204 0.000 2.093 85 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 85 L C 2.659 179.585 176.870 0.093 0.000 1.085 85 L CA 1.005 55.802 54.840 -0.072 0.000 0.755 85 L CB -0.978 41.078 42.059 -0.006 0.000 0.904 85 L HN 0.374 nan 8.230 nan 0.000 0.435 86 A N 0.298 123.219 122.820 0.170 0.000 1.933 86 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 86 A C 2.325 179.944 177.584 0.058 0.000 1.175 86 A CA 1.352 53.501 52.037 0.188 0.000 0.628 86 A CB -0.451 18.633 19.000 0.140 0.000 0.814 86 A HN 0.340 nan 8.150 nan 0.000 0.444 87 R N -0.668 119.838 120.500 0.011 0.000 2.280 87 R HA -0.011 4.329 4.340 -0.000 0.000 0.207 87 R C 0.189 176.489 176.300 -0.001 0.000 1.043 87 R CA 1.152 57.252 56.100 -0.001 0.000 1.006 87 R CB -0.260 30.033 30.300 -0.012 0.000 0.885 87 R HN 0.611 nan 8.270 nan 0.000 0.467 88 N N -0.988 117.710 118.700 -0.003 0.000 2.338 88 N HA 0.143 4.883 4.740 -0.000 0.000 0.251 88 N C 0.359 175.864 175.510 -0.009 0.000 1.199 88 N CA 0.271 53.316 53.050 -0.008 0.000 0.879 88 N CB 1.779 40.254 38.487 -0.019 0.000 1.159 88 N HN 0.235 nan 8.380 nan 0.000 0.514 89 G N -0.547 108.250 108.800 -0.004 0.000 2.376 89 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.208 89 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.208 89 G C 0.066 174.939 174.900 -0.044 0.000 1.032 89 G CA -0.308 44.781 45.100 -0.019 0.000 0.641 89 G HN 0.125 nan 8.290 nan 0.000 0.503 90 V N 2.395 122.275 119.914 -0.058 0.000 2.599 90 V HA 0.303 4.423 4.120 -0.000 0.000 0.300 90 V C 0.611 176.576 176.094 -0.215 0.000 1.034 90 V CA 0.564 62.750 62.300 -0.190 0.000 1.115 90 V CB 1.099 32.762 31.823 -0.266 0.000 0.934 90 V HN 0.370 nan 8.190 nan 0.000 0.485 91 K N 5.203 125.421 120.400 -0.303 0.000 2.281 91 K HA 0.525 4.845 4.320 -0.000 0.000 0.272 91 K C -1.014 175.400 176.600 -0.309 0.000 1.048 91 K CA -0.092 56.083 56.287 -0.187 0.000 0.898 91 K CB 0.933 33.370 32.500 -0.105 0.000 1.128 91 K HN 0.445 nan 8.250 nan 0.000 0.460 92 F N -0.546 119.374 119.950 -0.050 0.000 2.497 92 F HA 0.280 4.807 4.527 -0.000 0.000 0.331 92 F C 1.739 177.514 175.800 -0.042 0.000 1.060 92 F CA -0.547 57.420 58.000 -0.054 0.000 0.989 92 F CB 1.197 40.152 39.000 -0.074 0.000 1.245 92 F HN 0.626 nan 8.300 nan 0.000 0.486 93 G N -0.095 108.802 108.800 0.162 0.000 2.422 93 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.218 93 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.218 93 G C -0.200 174.738 174.900 0.062 0.000 1.146 93 G CA 0.881 46.030 45.100 0.082 0.000 0.769 93 G HN 0.494 nan 8.290 nan 0.000 0.547 94 E N -1.911 118.330 120.200 0.068 0.000 2.367 94 E HA 0.600 4.950 4.350 -0.000 0.000 0.292 94 E C 0.428 176.968 176.600 -0.099 0.000 0.900 94 E CA 0.048 56.432 56.400 -0.028 0.000 0.807 94 E CB 1.180 30.841 29.700 -0.066 0.000 1.337 94 E HN 0.021 nan 8.360 nan 0.000 0.394 95 A N 3.276 126.001 122.820 -0.158 0.000 2.030 95 A HA 0.181 4.501 4.320 -0.000 0.000 0.215 95 A C 0.488 177.881 177.584 -0.318 0.000 1.164 95 A CA 0.200 52.017 52.037 -0.366 0.000 0.697 95 A CB 0.337 19.132 19.000 -0.343 0.000 0.827 95 A HN 0.365 nan 8.150 nan 0.000 0.457 96 V N 2.489 122.212 119.914 -0.318 0.000 2.540 96 V HA -0.117 4.003 4.120 -0.000 0.000 0.297 96 V C 1.602 177.434 176.094 -0.438 0.000 1.024 96 V CA 0.135 62.176 62.300 -0.432 0.000 1.105 96 V CB 0.141 31.546 31.823 -0.698 0.000 0.938 96 V HN 0.787 nan 8.190 nan 0.000 0.482 97 W N 6.586 127.710 121.300 -0.293 0.000 2.318 97 W HA -0.262 4.398 4.660 -0.000 0.000 0.313 97 W C 1.608 178.102 176.519 -0.042 0.000 1.221 97 W CA 1.875 59.145 57.345 -0.125 0.000 1.266 97 W CB -1.013 28.438 29.460 -0.016 0.000 1.150 97 W HN 0.708 nan 8.180 nan 0.000 0.496 98 F N 1.123 120.303 119.950 -1.282 0.000 2.795 98 F HA 0.334 4.861 4.527 -0.000 0.000 0.303 98 F C 1.521 177.042 175.800 -0.465 0.000 1.186 98 F CA 0.315 57.636 58.000 -1.131 0.000 1.415 98 F CB -0.696 37.323 39.000 -1.635 0.000 1.106 98 F HN -0.193 nan 8.300 nan 0.000 0.558 99 K N -0.112 119.988 120.400 -0.499 0.000 2.481 99 K HA 0.393 4.713 4.320 -0.000 0.000 0.210 99 K C 1.923 178.435 176.600 -0.147 0.000 1.161 99 K CA 0.552 56.669 56.287 -0.283 0.000 1.023 99 K CB 0.603 32.859 32.500 -0.406 0.000 0.971 99 K HN 0.238 nan 8.250 nan 0.000 0.577 100 A N 1.452 124.198 122.820 -0.124 0.000 1.933 100 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 100 A C 2.213 179.789 177.584 -0.014 0.000 1.175 100 A CA 2.057 54.062 52.037 -0.052 0.000 0.628 100 A CB -1.013 17.979 19.000 -0.013 0.000 0.814 100 A HN 0.353 nan 8.150 nan 0.000 0.444 101 G N 0.117 108.925 108.800 0.013 0.000 2.442 101 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 101 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 101 G C 1.858 176.724 174.900 -0.057 0.000 1.141 101 G CA 1.681 46.782 45.100 0.001 0.000 0.763 101 G HN 0.911 nan 8.290 nan 0.000 0.554 102 S N 0.267 115.983 115.700 0.027 0.000 2.507 102 S HA -0.103 4.367 4.470 -0.000 0.000 0.235 102 S C 2.035 176.650 174.600 0.025 0.000 0.988 102 S CA 1.257 59.534 58.200 0.128 0.000 0.944 102 S CB -0.303 63.013 63.200 0.194 0.000 0.762 102 S HN 0.599 nan 8.310 nan 0.000 0.526 103 Q N 0.196 119.974 119.800 -0.036 0.000 2.234 103 Q HA -0.023 4.317 4.340 -0.000 0.000 0.206 103 Q C 1.892 177.834 176.000 -0.096 0.000 0.980 103 Q CA 1.183 56.968 55.803 -0.030 0.000 0.869 103 Q CB -0.522 28.209 28.738 -0.011 0.000 0.912 103 Q HN 0.577 nan 8.270 nan 0.000 0.436 104 I N -0.146 120.272 120.570 -0.253 0.000 2.614 104 I HA -0.187 3.983 4.170 -0.000 0.000 0.258 104 I C 0.797 176.703 176.117 -0.353 0.000 1.189 104 I CA 1.108 62.194 61.300 -0.355 0.000 1.462 104 I CB 0.051 37.737 38.000 -0.523 0.000 1.092 104 I HN 0.040 nan 8.210 nan 0.000 0.442 105 F N -0.471 119.477 119.950 -0.003 0.000 2.727 105 F HA 0.287 4.813 4.527 -0.000 0.000 0.302 105 F C 1.545 177.339 175.800 -0.009 0.000 1.097 105 F CA -0.286 57.709 58.000 -0.008 0.000 1.330 105 F CB -1.083 37.911 39.000 -0.010 0.000 1.084 105 F HN -0.212 nan 8.300 nan 0.000 0.578 106 S N 0.403 116.166 115.700 0.105 0.000 2.600 106 S HA -0.026 4.444 4.470 -0.000 0.000 0.265 106 S C 1.632 176.260 174.600 0.047 0.000 1.325 106 S CA -0.424 57.818 58.200 0.069 0.000 1.002 106 S CB 1.086 64.309 63.200 0.038 0.000 0.921 106 S HN 0.410 nan 8.310 nan 0.000 0.554 107 E N 1.444 121.669 120.200 0.042 0.000 2.085 107 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 107 E C 1.781 178.395 176.600 0.022 0.000 0.994 107 E CA 1.274 57.694 56.400 0.033 0.000 0.801 107 E CB -0.387 29.333 29.700 0.033 0.000 0.743 107 E HN 0.814 nan 8.360 nan 0.000 0.453 108 G N -0.595 108.219 108.800 0.024 0.000 2.939 108 G HA2 0.344 4.304 3.960 -0.000 0.000 0.210 108 G HA3 0.344 4.304 3.960 -0.000 0.000 0.210 108 G C 0.639 175.498 174.900 -0.069 0.000 1.160 108 G CA 0.354 45.469 45.100 0.025 0.000 0.770 108 G HN 0.639 nan 8.290 nan 0.000 0.543 109 G N -0.605 108.156 108.800 -0.066 0.000 2.587 109 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.212 109 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.212 109 G C -0.563 174.298 174.900 -0.064 0.000 1.327 109 G CA -0.279 44.750 45.100 -0.118 0.000 0.898 109 G HN 0.765 nan 8.290 nan 0.000 0.551 110 L N 1.188 122.374 121.223 -0.062 0.000 2.262 110 L HA 0.507 4.847 4.340 -0.000 0.000 0.288 110 L C -0.810 176.108 176.870 0.080 0.000 1.035 110 L CA -0.801 54.046 54.840 0.012 0.000 0.820 110 L CB 0.595 42.659 42.059 0.008 0.000 1.204 110 L HN 0.525 nan 8.230 nan 0.000 0.424 111 D N 4.009 124.481 120.400 0.120 0.000 2.193 111 D HA 0.128 4.768 4.640 -0.000 0.000 0.244 111 D C -0.792 175.622 176.300 0.189 0.000 1.064 111 D CA -0.074 54.032 54.000 0.177 0.000 0.845 111 D CB 1.547 42.444 40.800 0.161 0.000 1.148 111 D HN 0.327 nan 8.370 nan 0.000 0.464 112 Y N 2.540 122.902 120.300 0.103 0.000 2.442 112 Y HA 0.060 4.609 4.550 -0.000 0.000 0.330 112 Y C 1.463 177.413 175.900 0.084 0.000 1.129 112 Y CA 0.288 58.461 58.100 0.121 0.000 1.365 112 Y CB 0.284 38.807 38.460 0.104 0.000 1.233 112 Y HN 0.447 nan 8.280 nan 0.000 0.529 113 L N 5.089 126.202 121.223 -0.184 0.000 4.367 113 L HA -0.359 3.981 4.340 -0.000 0.000 0.424 113 L C 1.189 177.831 176.870 -0.379 0.000 1.152 113 L CA 0.872 55.540 54.840 -0.287 0.000 0.974 113 L CB -1.829 40.191 42.059 -0.066 0.000 2.012 113 L HN 1.144 nan 8.230 nan 0.000 0.922 114 G N -0.382 108.296 108.800 -0.203 0.000 2.153 114 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.252 114 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.252 114 G C 0.125 174.985 174.900 -0.066 0.000 0.994 114 G CA 0.551 45.562 45.100 -0.148 0.000 0.698 114 G HN 0.517 nan 8.290 nan 0.000 0.521 115 N N 0.411 119.105 118.700 -0.009 0.000 2.437 115 N HA 0.439 5.179 4.740 -0.000 0.000 0.259 115 N C -1.177 174.364 175.510 0.051 0.000 0.983 115 N CA -2.092 50.967 53.050 0.015 0.000 0.937 115 N CB 1.856 40.362 38.487 0.031 0.000 1.122 115 N HN -0.067 nan 8.380 nan 0.000 0.499 116 P HA -0.020 nan 4.420 nan 0.000 0.223 116 P C 0.445 177.682 177.300 -0.105 0.000 1.144 116 P CA 1.053 64.141 63.100 -0.019 0.000 0.783 116 P CB 0.392 32.048 31.700 -0.073 0.000 0.771 117 S N -1.329 114.344 115.700 -0.044 0.000 2.575 117 S HA 0.157 4.627 4.470 -0.000 0.000 0.215 117 S C 0.568 175.176 174.600 0.014 0.000 0.966 117 S CA 0.181 58.356 58.200 -0.041 0.000 0.911 117 S CB -0.305 62.877 63.200 -0.030 0.000 0.780 117 S HN 0.099 nan 8.310 nan 0.000 0.514 118 L N 1.285 122.550 121.223 0.069 0.000 2.319 118 L HA 0.398 4.737 4.340 -0.000 0.000 0.281 118 L C 0.838 177.797 176.870 0.148 0.000 1.005 118 L CA -0.617 54.283 54.840 0.100 0.000 0.828 118 L CB 1.465 43.620 42.059 0.160 0.000 1.227 118 L HN -0.091 nan 8.230 nan 0.000 0.415 119 V N 1.407 121.380 119.914 0.099 0.000 0.558 119 V HA -0.468 3.652 4.120 -0.000 0.000 0.092 119 V C 0.973 177.177 176.094 0.183 0.000 2.022 119 V CA 2.231 64.599 62.300 0.113 0.000 3.478 119 V CB -1.532 30.367 31.823 0.127 0.000 0.770 119 V HN 1.139 nan 8.190 nan 0.000 0.801 120 H N 0.138 119.248 119.070 0.067 0.000 2.692 120 H HA -0.025 4.531 4.556 -0.000 0.000 0.316 120 H C 0.276 175.627 175.328 0.039 0.000 1.176 120 H CA 1.189 57.267 56.048 0.049 0.000 1.142 120 H CB -1.157 28.627 29.762 0.037 0.000 1.475 120 H HN 1.692 nan 8.280 nan 0.000 0.423 121 A N 0.872 123.682 122.820 -0.016 0.000 2.477 121 A HA 0.317 4.637 4.320 -0.000 0.000 0.246 121 A C 1.111 178.617 177.584 -0.130 0.000 1.078 121 A CA 0.310 52.318 52.037 -0.049 0.000 0.770 121 A CB 0.461 19.458 19.000 -0.005 0.000 1.011 121 A HN 0.616 nan 8.150 nan 0.000 0.494 122 Q N 0.609 120.347 119.800 -0.103 0.000 2.288 122 Q HA 0.131 4.470 4.340 -0.000 0.000 0.256 122 Q C 0.331 176.298 176.000 -0.055 0.000 0.835 122 Q CA 0.608 56.350 55.803 -0.103 0.000 0.958 122 Q CB 0.496 29.175 28.738 -0.098 0.000 1.125 122 Q HN 0.695 nan 8.270 nan 0.000 0.513 123 S N 1.031 116.713 115.700 -0.029 0.000 2.594 123 S HA 0.282 4.752 4.470 -0.000 0.000 0.322 123 S C 0.743 175.348 174.600 0.008 0.000 1.085 123 S CA -0.444 57.757 58.200 0.001 0.000 1.116 123 S CB 0.593 63.810 63.200 0.027 0.000 0.979 123 S HN 0.137 nan 8.310 nan 0.000 0.465 124 I N 6.145 126.705 120.570 -0.016 0.000 2.361 124 I HA -0.070 4.099 4.170 -0.000 0.000 0.251 124 I C 1.722 177.904 176.117 0.108 0.000 1.133 124 I CA 1.477 62.774 61.300 -0.004 0.000 1.413 124 I CB -0.285 37.675 38.000 -0.067 0.000 1.073 124 I HN 0.815 nan 8.210 nan 0.000 0.424 125 L N 0.043 121.332 121.223 0.111 0.000 2.046 125 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 125 L C 2.659 179.702 176.870 0.287 0.000 1.077 125 L CA 1.441 56.404 54.840 0.205 0.000 0.747 125 L CB -0.963 41.174 42.059 0.130 0.000 0.896 125 L HN 0.320 nan 8.230 nan 0.000 0.432 126 A N 0.291 123.206 122.820 0.158 0.000 1.877 126 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 126 A C 2.199 179.843 177.584 0.099 0.000 1.186 126 A CA 1.446 53.551 52.037 0.114 0.000 0.620 126 A CB -0.636 18.403 19.000 0.065 0.000 0.822 126 A HN 0.334 nan 8.150 nan 0.000 0.443 127 I N -2.229 118.403 120.570 0.102 0.000 2.127 127 I HA -0.312 3.857 4.170 -0.000 0.000 0.241 127 I C 2.456 178.638 176.117 0.107 0.000 1.075 127 I CA 2.003 63.354 61.300 0.085 0.000 1.334 127 I CB -0.515 37.531 38.000 0.077 0.000 1.040 127 I HN 0.741 nan 8.210 nan 0.000 0.405 128 W N 2.051 123.350 121.300 -0.003 0.000 2.317 128 W HA -0.335 4.325 4.660 -0.000 0.000 0.318 128 W C 2.627 179.147 176.519 0.001 0.000 1.227 128 W CA 2.340 59.685 57.345 0.000 0.000 1.269 128 W CB -0.521 28.941 29.460 0.002 0.000 1.155 128 W HN 0.146 nan 8.180 nan 0.000 0.484 129 A N -0.139 122.533 122.820 -0.246 0.000 1.917 129 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 129 A C 2.039 179.398 177.584 -0.376 0.000 1.182 129 A CA 2.193 53.909 52.037 -0.535 0.000 0.633 129 A CB -1.576 17.350 19.000 -0.124 0.000 0.819 129 A HN 0.486 nan 8.150 nan 0.000 0.448 130 C N -1.291 117.898 119.300 -0.186 0.000 2.429 130 C HA -0.099 4.360 4.460 -0.000 0.000 0.277 130 C C 2.845 177.745 174.990 -0.151 0.000 1.262 130 C CA 1.220 60.161 59.018 -0.129 0.000 1.733 130 C CB -1.269 26.438 27.740 -0.055 0.000 2.010 130 C HN 0.771 nan 8.230 nan 0.000 0.483 131 Q N 0.505 120.206 119.800 -0.166 0.000 2.084 131 Q HA -0.161 4.178 4.340 -0.000 0.000 0.202 131 Q C 2.193 178.074 176.000 -0.198 0.000 0.978 131 Q CA 1.754 57.477 55.803 -0.134 0.000 0.844 131 Q CB -0.001 28.688 28.738 -0.081 0.000 0.898 131 Q HN 0.546 nan 8.270 nan 0.000 0.426 132 V N 1.153 120.847 119.914 -0.367 0.000 2.295 132 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 132 V C 2.363 178.315 176.094 -0.237 0.000 1.049 132 V CA 1.376 63.468 62.300 -0.348 0.000 1.024 132 V CB -0.532 30.946 31.823 -0.575 0.000 0.648 132 V HN 0.412 nan 8.190 nan 0.000 0.447 133 I N -0.377 120.051 120.570 -0.237 0.000 2.113 133 I HA -0.214 3.956 4.170 -0.000 0.000 0.238 133 I C 2.423 178.462 176.117 -0.130 0.000 1.070 133 I CA 1.808 63.010 61.300 -0.164 0.000 1.332 133 I CB -1.205 36.711 38.000 -0.141 0.000 1.044 133 I HN 0.255 nan 8.210 nan 0.000 0.402 134 L N -0.462 120.697 121.223 -0.106 0.000 2.017 134 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 134 L C 2.701 179.530 176.870 -0.069 0.000 1.073 134 L CA 1.269 56.068 54.840 -0.069 0.000 0.745 134 L CB -0.481 41.557 42.059 -0.036 0.000 0.894 134 L HN 0.229 nan 8.230 nan 0.000 0.432 135 M N -0.516 119.048 119.600 -0.060 0.000 2.200 135 M HA -0.047 4.433 4.480 -0.000 0.000 0.265 135 M C 2.394 178.648 176.300 -0.077 0.000 1.066 135 M CA 1.636 56.918 55.300 -0.030 0.000 1.127 135 M CB -1.788 30.810 32.600 -0.003 0.000 1.379 135 M HN 0.273 nan 8.290 nan 0.000 0.420 136 G N -0.113 108.620 108.800 -0.112 0.000 2.450 136 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.220 136 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.220 136 G C 1.645 176.428 174.900 -0.194 0.000 1.130 136 G CA 1.207 46.230 45.100 -0.128 0.000 0.760 136 G HN 0.535 nan 8.290 nan 0.000 0.557 137 A N 0.526 123.191 122.820 -0.257 0.000 1.874 137 A HA 0.139 4.459 4.320 -0.000 0.000 0.214 137 A C 2.666 179.790 177.584 -0.768 0.000 1.189 137 A CA 2.106 53.838 52.037 -0.508 0.000 0.615 137 A CB -0.796 17.953 19.000 -0.419 0.000 0.830 137 A HN 0.852 nan 8.150 nan 0.000 0.443 138 V N -2.456 117.233 119.914 -0.375 0.000 2.626 138 V HA -0.114 4.005 4.120 -0.000 0.000 0.252 138 V C 1.844 177.900 176.094 -0.063 0.000 1.067 138 V CA 2.149 64.363 62.300 -0.144 0.000 1.081 138 V CB -0.709 31.143 31.823 0.049 0.000 0.686 138 V HN 0.412 nan 8.190 nan 0.000 0.468 139 E N 1.597 121.748 120.200 -0.083 0.000 2.107 139 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 139 E C 2.313 178.887 176.600 -0.042 0.000 0.982 139 E CA 1.436 57.821 56.400 -0.026 0.000 0.809 139 E CB -0.670 29.021 29.700 -0.014 0.000 0.756 139 E HN 0.693 nan 8.360 nan 0.000 0.459 140 G N 0.243 108.971 108.800 -0.119 0.000 2.418 140 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 140 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 140 G C 1.522 176.449 174.900 0.045 0.000 1.158 140 G CA 0.629 45.682 45.100 -0.078 0.000 0.771 140 G HN 0.314 nan 8.290 nan 0.000 0.545 141 Y N 0.254 120.561 120.300 0.011 0.000 2.207 141 Y HA -0.144 4.405 4.550 -0.000 0.000 0.287 141 Y C 3.050 178.951 175.900 0.002 0.000 1.156 141 Y CA 1.037 59.147 58.100 0.017 0.000 1.182 141 Y CB -0.082 38.401 38.460 0.038 0.000 0.979 141 Y HN 0.107 nan 8.280 nan 0.000 0.521 142 R N 0.430 121.013 120.500 0.139 0.000 2.152 142 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 142 R C 1.588 177.898 176.300 0.017 0.000 1.117 142 R CA 1.294 57.412 56.100 0.030 0.000 0.981 142 R CB -0.052 30.238 30.300 -0.017 0.000 0.870 142 R HN 0.281 nan 8.270 nan 0.000 0.451 143 I N -0.541 120.050 120.570 0.036 0.000 2.628 143 I HA 0.061 4.231 4.170 -0.000 0.000 0.255 143 I C 1.943 178.082 176.117 0.036 0.000 1.119 143 I CA 0.993 62.306 61.300 0.022 0.000 1.448 143 I CB -0.836 37.172 38.000 0.014 0.000 1.133 143 I HN 0.176 nan 8.210 nan 0.000 0.438 144 A N 0.069 122.928 122.820 0.065 0.000 2.348 144 A HA 0.548 4.868 4.320 -0.000 0.000 0.224 144 A C 1.172 178.798 177.584 0.070 0.000 1.227 144 A CA 0.469 52.545 52.037 0.065 0.000 0.885 144 A CB -0.297 18.747 19.000 0.074 0.000 0.933 144 A HN 0.509 nan 8.150 nan 0.000 0.506 145 G N -2.376 106.475 108.800 0.085 0.000 2.712 145 G HA2 0.450 4.410 3.960 -0.000 0.000 0.686 145 G HA3 0.450 4.410 3.960 -0.000 0.000 0.686 145 G C 0.166 175.084 174.900 0.031 0.000 1.321 145 G CA -0.366 44.766 45.100 0.054 0.000 0.813 145 G HN 1.831 nan 8.290 nan 0.000 0.599 146 G N -0.259 108.489 108.800 -0.086 0.000 2.510 146 G HA2 0.767 4.727 3.960 -0.000 0.000 0.277 146 G HA3 0.767 4.727 3.960 -0.000 0.000 0.277 146 G C -1.888 172.799 174.900 -0.354 0.000 1.223 146 G CA 0.599 45.495 45.100 -0.341 0.000 0.887 146 G HN 0.737 nan 8.290 nan 0.000 0.485 147 P HA -0.030 nan 4.420 nan 0.000 0.218 147 P C 1.361 178.551 177.300 -0.184 0.000 1.147 147 P CA 1.134 64.039 63.100 -0.326 0.000 0.827 147 P CB 0.102 31.580 31.700 -0.370 0.000 0.778 148 L N -3.138 118.003 121.223 -0.136 0.000 2.728 148 L HA 0.441 4.781 4.340 -0.000 0.000 0.238 148 L C 0.908 177.793 176.870 0.024 0.000 1.143 148 L CA -0.168 54.639 54.840 -0.055 0.000 0.937 148 L CB 0.064 42.109 42.059 -0.023 0.000 1.225 148 L HN 0.055 nan 8.230 nan 0.000 0.507 149 G N -0.051 108.753 108.800 0.007 0.000 2.353 149 G HA2 0.084 4.043 3.960 -0.000 0.000 0.308 149 G HA3 0.084 4.043 3.960 -0.000 0.000 0.308 149 G C -1.823 173.093 174.900 0.027 0.000 1.418 149 G CA -0.782 44.339 45.100 0.036 0.000 0.966 149 G HN -0.125 nan 8.290 nan 0.000 0.638 150 E N -0.708 119.509 120.200 0.029 0.000 2.204 150 E HA 0.593 4.943 4.350 -0.000 0.000 0.276 150 E C 0.276 176.897 176.600 0.035 0.000 0.974 150 E CA -0.484 55.931 56.400 0.024 0.000 0.815 150 E CB 1.775 31.485 29.700 0.016 0.000 1.119 150 E HN 0.543 nan 8.360 nan 0.000 0.393 151 V N 5.528 125.460 119.914 0.031 0.000 2.421 151 V HA 0.043 4.163 4.120 -0.000 0.000 0.271 151 V C 0.707 176.819 176.094 0.030 0.000 1.031 151 V CA 0.158 62.474 62.300 0.027 0.000 1.032 151 V CB 0.425 32.260 31.823 0.020 0.000 1.009 151 V HN 0.616 nan 8.190 nan 0.000 0.477 152 V N 2.936 122.874 119.914 0.040 0.000 3.405 152 V HA 0.229 4.349 4.120 -0.000 0.000 0.211 152 V C 0.703 176.832 176.094 0.058 0.000 1.151 152 V CA 0.208 62.537 62.300 0.049 0.000 1.323 152 V CB 0.102 31.960 31.823 0.058 0.000 1.357 152 V HN 0.802 nan 8.190 nan 0.000 0.506 153 D N 0.962 121.413 120.400 0.085 0.000 2.347 153 D HA 0.221 4.861 4.640 -0.000 0.000 0.235 153 D C -1.866 174.465 176.300 0.051 0.000 1.149 153 D CA -1.828 52.238 54.000 0.109 0.000 0.850 153 D CB 1.990 42.919 40.800 0.216 0.000 1.061 153 D HN 0.022 nan 8.370 nan 0.000 0.487 154 P HA -0.138 nan 4.420 nan 0.000 0.216 154 P C 1.384 178.597 177.300 -0.145 0.000 1.154 154 P CA 1.113 64.177 63.100 -0.060 0.000 0.865 154 P CB 0.351 32.015 31.700 -0.059 0.000 0.789 155 L N -4.246 116.835 121.223 -0.235 0.000 2.354 155 L HA 0.040 4.380 4.340 -0.000 0.000 0.212 155 L C 0.441 176.919 176.870 -0.652 0.000 1.091 155 L CA 0.437 54.959 54.840 -0.530 0.000 0.828 155 L CB -0.168 41.385 42.059 -0.842 0.000 0.973 155 L HN -0.053 nan 8.230 nan 0.000 0.461 156 Y N -0.848 119.481 120.300 0.048 0.000 2.747 156 Y HA 0.301 4.851 4.550 -0.000 0.000 0.362 156 Y C -1.593 174.362 175.900 0.093 0.000 1.026 156 Y CA -2.300 55.873 58.100 0.122 0.000 1.135 156 Y CB -0.185 38.453 38.460 0.296 0.000 1.175 156 Y HN -0.071 nan 8.280 nan 0.000 0.643 157 P HA -0.151 nan 4.420 nan 0.000 0.215 157 P C 1.263 178.655 177.300 0.153 0.000 1.163 157 P CA 2.274 65.433 63.100 0.098 0.000 0.894 157 P CB 0.246 31.944 31.700 -0.003 0.000 0.791 158 G N -2.177 106.725 108.800 0.169 0.000 2.539 158 G HA2 0.044 4.004 3.960 -0.000 0.000 0.256 158 G HA3 0.044 4.004 3.960 -0.000 0.000 0.256 158 G C 0.785 175.760 174.900 0.124 0.000 1.233 158 G CA -0.099 45.056 45.100 0.092 0.000 0.936 158 G HN 0.641 nan 8.290 nan 0.000 0.571 159 G N -1.222 107.601 108.800 0.039 0.000 2.690 159 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.334 159 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.334 159 G C 1.773 176.650 174.900 -0.039 0.000 1.250 159 G CA 2.489 47.594 45.100 0.010 0.000 0.994 159 G HN 2.146 nan 8.290 nan 0.000 0.549 160 S N 0.328 115.967 115.700 -0.101 0.000 2.419 160 S HA -0.016 4.453 4.470 -0.000 0.000 0.235 160 S C 1.747 176.058 174.600 -0.481 0.000 1.019 160 S CA 2.080 60.087 58.200 -0.322 0.000 0.982 160 S CB -0.275 62.635 63.200 -0.484 0.000 0.789 160 S HN 0.425 nan 8.310 nan 0.000 0.490 161 F N 0.703 120.638 119.950 -0.024 0.000 2.732 161 F HA 0.267 4.794 4.527 -0.000 0.000 0.303 161 F C 0.763 176.550 175.800 -0.022 0.000 1.110 161 F CA -0.152 57.836 58.000 -0.021 0.000 1.355 161 F CB 0.379 39.372 39.000 -0.011 0.000 1.081 161 F HN 0.007 nan 8.300 nan 0.000 0.565 162 D N -0.804 119.627 120.400 0.051 0.000 2.997 162 D HA 0.217 4.857 4.640 -0.000 0.000 0.362 162 D C -1.916 174.366 176.300 -0.030 0.000 1.298 162 D CA -1.772 52.236 54.000 0.013 0.000 0.756 162 D CB 0.359 41.151 40.800 -0.013 0.000 1.216 162 D HN -0.102 nan 8.370 nan 0.000 0.496 163 P HA -0.123 nan 4.420 nan 0.000 0.216 163 P C 1.295 178.569 177.300 -0.042 0.000 1.154 163 P CA 1.015 64.081 63.100 -0.057 0.000 0.865 163 P CB 0.233 31.893 31.700 -0.066 0.000 0.789 164 L N -2.640 118.564 121.223 -0.032 0.000 2.599 164 L HA 0.212 4.552 4.340 -0.000 0.000 0.230 164 L C 1.368 178.220 176.870 -0.031 0.000 1.141 164 L CA 0.482 55.306 54.840 -0.027 0.000 0.877 164 L CB -1.204 40.844 42.059 -0.017 0.000 1.009 164 L HN 0.116 nan 8.230 nan 0.000 0.447 165 G N 0.910 109.685 108.800 -0.042 0.000 2.321 165 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.287 165 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.287 165 G C 0.909 175.774 174.900 -0.059 0.000 1.018 165 G CA 0.390 45.454 45.100 -0.059 0.000 0.855 165 G HN 0.409 nan 8.290 nan 0.000 0.507 166 L N -1.200 119.998 121.223 -0.042 0.000 2.353 166 L HA 0.021 4.360 4.340 -0.000 0.000 0.220 166 L C 2.655 179.502 176.870 -0.039 0.000 1.133 166 L CA 1.502 56.328 54.840 -0.023 0.000 0.798 166 L CB -0.212 41.848 42.059 0.003 0.000 0.922 166 L HN 0.519 nan 8.230 nan 0.000 0.445 167 A N -1.637 121.110 122.820 -0.121 0.000 2.545 167 A HA 0.059 4.379 4.320 -0.000 0.000 0.277 167 A C 1.216 178.607 177.584 -0.321 0.000 1.301 167 A CA -0.199 51.678 52.037 -0.267 0.000 0.935 167 A CB -0.140 18.499 19.000 -0.602 0.000 1.093 167 A HN 0.151 nan 8.150 nan 0.000 0.519 168 D N 0.703 121.005 120.400 -0.163 0.000 2.117 168 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 168 D C 0.379 176.635 176.300 -0.072 0.000 0.982 168 D CA 1.110 55.035 54.000 -0.124 0.000 0.828 168 D CB -0.072 40.684 40.800 -0.074 0.000 0.967 168 D HN 0.549 nan 8.370 nan 0.000 0.464 169 D N 0.126 120.509 120.400 -0.028 0.000 2.339 169 D HA 0.052 4.692 4.640 -0.000 0.000 0.256 169 D C -1.761 174.577 176.300 0.062 0.000 1.214 169 D CA -1.660 52.348 54.000 0.012 0.000 0.877 169 D CB 1.705 42.517 40.800 0.019 0.000 1.111 169 D HN -0.177 nan 8.370 nan 0.000 0.478 170 P HA -0.217 nan 4.420 nan 0.000 0.218 170 P C 0.963 178.317 177.300 0.089 0.000 1.154 170 P CA 1.201 64.368 63.100 0.111 0.000 0.872 170 P CB 0.207 31.936 31.700 0.048 0.000 0.790 171 E N -0.814 119.416 120.200 0.049 0.000 2.047 171 E HA -0.152 4.197 4.350 -0.000 0.000 0.191 171 E C 1.978 178.620 176.600 0.069 0.000 0.987 171 E CA 1.081 57.500 56.400 0.032 0.000 0.799 171 E CB -0.493 29.221 29.700 0.024 0.000 0.752 171 E HN 0.068 nan 8.360 nan 0.000 0.449 172 A N 0.832 123.706 122.820 0.090 0.000 1.933 172 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 172 A C 1.988 179.673 177.584 0.168 0.000 1.175 172 A CA 1.121 53.222 52.037 0.106 0.000 0.628 172 A CB -0.823 18.226 19.000 0.081 0.000 0.814 172 A HN 0.493 nan 8.150 nan 0.000 0.444 173 F N 1.331 121.267 119.950 -0.022 0.000 2.095 173 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 173 F C 2.544 178.313 175.800 -0.052 0.000 1.104 173 F CA 0.946 58.918 58.000 -0.047 0.000 1.232 173 F CB -0.990 37.968 39.000 -0.070 0.000 0.987 173 F HN 0.262 nan 8.300 nan 0.000 0.475 174 A N -0.416 122.367 122.820 -0.062 0.000 1.933 174 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 174 A C 2.320 179.954 177.584 0.084 0.000 1.175 174 A CA 1.797 53.744 52.037 -0.151 0.000 0.628 174 A CB -0.894 17.962 19.000 -0.240 0.000 0.814 174 A HN 0.561 nan 8.150 nan 0.000 0.444 175 E N -0.350 119.917 120.200 0.111 0.000 2.076 175 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 175 E C 1.947 178.566 176.600 0.033 0.000 0.979 175 E CA 0.602 57.075 56.400 0.122 0.000 0.807 175 E CB -0.138 29.645 29.700 0.137 0.000 0.761 175 E HN 0.628 nan 8.360 nan 0.000 0.454 176 L N 0.848 122.109 121.223 0.063 0.000 2.127 176 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 176 L C 2.535 179.425 176.870 0.034 0.000 1.089 176 L CA 1.216 56.093 54.840 0.062 0.000 0.757 176 L CB -0.260 41.879 42.059 0.134 0.000 0.899 176 L HN 0.058 nan 8.230 nan 0.000 0.434 177 K N -0.485 119.910 120.400 -0.009 0.000 2.057 177 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 177 K C 2.035 178.622 176.600 -0.021 0.000 1.049 177 K CA 1.283 57.551 56.287 -0.032 0.000 0.931 177 K CB -0.204 32.170 32.500 -0.210 0.000 0.714 177 K HN 0.122 nan 8.250 nan 0.000 0.440 178 V N 1.763 121.627 119.914 -0.084 0.000 2.295 178 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 178 V C 2.025 177.991 176.094 -0.214 0.000 1.049 178 V CA 1.718 63.891 62.300 -0.211 0.000 1.024 178 V CB -0.370 31.178 31.823 -0.458 0.000 0.648 178 V HN 0.295 nan 8.190 nan 0.000 0.447 179 K N -0.271 120.022 120.400 -0.179 0.000 2.097 179 K HA -0.237 4.083 4.320 -0.000 0.000 0.206 179 K C 2.229 178.790 176.600 -0.064 0.000 1.049 179 K CA 1.736 57.943 56.287 -0.133 0.000 0.933 179 K CB -0.149 32.305 32.500 -0.077 0.000 0.717 179 K HN 0.561 nan 8.250 nan 0.000 0.442 180 E N 1.084 121.274 120.200 -0.017 0.000 2.015 180 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 180 E C 1.971 178.577 176.600 0.009 0.000 0.991 180 E CA 0.994 57.405 56.400 0.019 0.000 0.802 180 E CB 0.038 29.787 29.700 0.081 0.000 0.759 180 E HN 0.217 nan 8.360 nan 0.000 0.447 181 I N 0.942 121.521 120.570 0.014 0.000 2.454 181 I HA -0.253 3.916 4.170 -0.000 0.000 0.254 181 I C 2.332 178.443 176.117 -0.010 0.000 1.156 181 I CA 0.956 62.266 61.300 0.018 0.000 1.433 181 I CB -0.223 37.803 38.000 0.042 0.000 1.082 181 I HN 0.107 nan 8.210 nan 0.000 0.432 182 K N 0.456 120.827 120.400 -0.049 0.000 2.076 182 K HA -0.066 4.253 4.320 -0.000 0.000 0.204 182 K C 1.776 178.340 176.600 -0.060 0.000 1.051 182 K CA 0.886 57.132 56.287 -0.069 0.000 0.949 182 K CB -0.282 32.143 32.500 -0.124 0.000 0.726 182 K HN 0.380 nan 8.250 nan 0.000 0.443 183 N N 0.760 119.429 118.700 -0.051 0.000 2.120 183 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 183 N C 1.994 177.488 175.510 -0.026 0.000 1.024 183 N CA 1.337 54.364 53.050 -0.038 0.000 0.852 183 N CB -0.176 38.294 38.487 -0.028 0.000 1.003 183 N HN 0.281 nan 8.380 nan 0.000 0.424 184 G N 1.284 110.076 108.800 -0.013 0.000 2.422 184 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 184 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 184 G C 1.745 176.652 174.900 0.012 0.000 1.146 184 G CA 0.375 45.478 45.100 0.004 0.000 0.769 184 G HN 0.305 nan 8.290 nan 0.000 0.547 185 R N -0.735 119.766 120.500 0.002 0.000 2.090 185 R HA 0.074 4.414 4.340 -0.000 0.000 0.228 185 R C 2.427 178.737 176.300 0.017 0.000 1.110 185 R CA 0.850 56.957 56.100 0.012 0.000 0.973 185 R CB -0.442 29.851 30.300 -0.013 0.000 0.869 185 R HN 0.356 nan 8.270 nan 0.000 0.440 186 L N 0.767 121.971 121.223 -0.031 0.000 2.046 186 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 186 L C 2.160 179.031 176.870 0.002 0.000 1.077 186 L CA 1.915 56.729 54.840 -0.042 0.000 0.747 186 L CB -0.582 41.435 42.059 -0.071 0.000 0.896 186 L HN 0.117 nan 8.230 nan 0.000 0.432 187 A N -0.799 122.005 122.820 -0.027 0.000 1.898 187 A HA -0.189 4.130 4.320 -0.000 0.000 0.216 187 A C 2.272 179.802 177.584 -0.089 0.000 1.181 187 A CA 1.941 53.931 52.037 -0.079 0.000 0.620 187 A CB -0.502 18.461 19.000 -0.061 0.000 0.819 187 A HN 0.522 nan 8.150 nan 0.000 0.442 188 M N -2.169 117.430 119.600 -0.003 0.000 2.086 188 M HA -0.076 4.404 4.480 -0.000 0.000 0.261 188 M C 2.145 178.463 176.300 0.030 0.000 1.067 188 M CA 1.719 57.032 55.300 0.021 0.000 1.116 188 M CB -0.460 32.183 32.600 0.073 0.000 1.348 188 M HN 0.520 nan 8.290 nan 0.000 0.407 189 F N 1.018 120.918 119.950 -0.082 0.000 2.065 189 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 189 F C 2.515 178.263 175.800 -0.086 0.000 1.112 189 F CA 2.122 60.086 58.000 -0.060 0.000 1.212 189 F CB -0.286 38.677 39.000 -0.061 0.000 0.975 189 F HN 0.037 nan 8.300 nan 0.000 0.476 190 S N 0.129 115.845 115.700 0.027 0.000 2.382 190 S HA -0.196 4.274 4.470 -0.000 0.000 0.228 190 S C 1.985 176.171 174.600 -0.690 0.000 1.027 190 S CA 1.341 59.375 58.200 -0.277 0.000 0.991 190 S CB -0.291 62.707 63.200 -0.336 0.000 0.823 190 S HN 0.295 nan 8.310 nan 0.000 0.469 191 M N 0.396 119.603 119.600 -0.655 0.000 2.159 191 M HA 0.013 4.493 4.480 -0.000 0.000 0.263 191 M C 1.875 177.655 176.300 -0.868 0.000 1.063 191 M CA 1.177 55.941 55.300 -0.893 0.000 1.110 191 M CB -1.264 30.956 32.600 -0.633 0.000 1.374 191 M HN 0.351 nan 8.290 nan 0.000 0.411 192 F N 0.746 120.373 119.950 -0.538 0.000 2.216 192 F HA -0.066 4.461 4.527 -0.000 0.000 0.300 192 F C 2.168 177.824 175.800 -0.239 0.000 1.085 192 F CA 1.618 59.449 58.000 -0.282 0.000 1.326 192 F CB -0.594 38.269 39.000 -0.230 0.000 1.027 192 F HN 0.175 nan 8.300 nan 0.000 0.497 193 G N -0.599 108.072 108.800 -0.215 0.000 2.408 193 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.217 193 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.217 193 G C 1.845 176.755 174.900 0.016 0.000 1.150 193 G CA 0.550 45.571 45.100 -0.131 0.000 0.776 193 G HN 0.462 nan 8.290 nan 0.000 0.542 194 F N -0.177 119.601 119.950 -0.286 0.000 2.171 194 F HA -0.052 4.475 4.527 -0.000 0.000 0.300 194 F C 2.466 178.302 175.800 0.060 0.000 1.090 194 F CA 0.232 58.123 58.000 -0.182 0.000 1.293 194 F CB -0.142 38.533 39.000 -0.543 0.000 1.013 194 F HN 0.048 nan 8.300 nan 0.000 0.486 195 F N 0.016 120.034 119.950 0.113 0.000 2.084 195 F HA -0.164 4.363 4.527 -0.000 0.000 0.296 195 F C 2.345 178.065 175.800 -0.135 0.000 1.111 195 F CA 0.647 58.670 58.000 0.038 0.000 1.224 195 F CB -1.531 37.377 39.000 -0.153 0.000 0.991 195 F HN -0.293 nan 8.300 nan 0.000 0.471 196 V N -0.144 119.701 119.914 -0.115 0.000 2.358 196 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 196 V C 2.251 178.244 176.094 -0.168 0.000 1.047 196 V CA 1.718 63.883 62.300 -0.226 0.000 1.035 196 V CB -0.841 30.771 31.823 -0.351 0.000 0.658 196 V HN 0.361 nan 8.190 nan 0.000 0.452 197 Q N -0.120 119.622 119.800 -0.097 0.000 2.124 197 Q HA -0.147 4.192 4.340 -0.000 0.000 0.202 197 Q C 2.434 178.355 176.000 -0.132 0.000 0.977 197 Q CA 1.648 57.385 55.803 -0.110 0.000 0.850 197 Q CB -0.388 28.342 28.738 -0.012 0.000 0.901 197 Q HN 0.680 nan 8.270 nan 0.000 0.429 198 A N 1.176 123.947 122.820 -0.082 0.000 1.858 198 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 198 A C 2.056 179.372 177.584 -0.446 0.000 1.190 198 A CA 1.166 52.982 52.037 -0.368 0.000 0.617 198 A CB -0.659 18.026 19.000 -0.524 0.000 0.827 198 A HN 0.289 nan 8.150 nan 0.000 0.443 199 I N -0.441 119.949 120.570 -0.299 0.000 2.226 199 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 199 I C 2.263 178.297 176.117 -0.139 0.000 1.100 199 I CA 1.220 62.384 61.300 -0.228 0.000 1.374 199 I CB -0.189 37.699 38.000 -0.186 0.000 1.057 199 I HN 0.170 nan 8.210 nan 0.000 0.413 200 V N 0.237 120.037 119.914 -0.190 0.000 2.446 200 V HA -0.172 3.948 4.120 -0.000 0.000 0.244 200 V C 2.494 178.329 176.094 -0.433 0.000 1.039 200 V CA 2.218 64.397 62.300 -0.202 0.000 1.045 200 V CB -0.676 30.941 31.823 -0.343 0.000 0.681 200 V HN 0.605 nan 8.190 nan 0.000 0.459 201 T N -2.957 111.320 114.554 -0.461 0.000 3.051 201 T HA 0.242 4.591 4.350 -0.000 0.000 0.255 201 T C 1.680 176.339 174.700 -0.068 0.000 1.085 201 T CA 1.034 62.909 62.100 -0.374 0.000 1.109 201 T CB 0.541 69.256 68.868 -0.255 0.000 0.921 201 T HN 0.924 nan 8.240 nan 0.000 0.488 202 G N 1.468 110.209 108.800 -0.098 0.000 2.168 202 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.263 202 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.263 202 G C -0.001 175.001 174.900 0.170 0.000 0.977 202 G CA 0.718 45.811 45.100 -0.012 0.000 0.659 202 G HN 0.724 nan 8.290 nan 0.000 0.533 203 K N -0.575 119.925 120.400 0.167 0.000 2.331 203 K HA 0.642 4.962 4.320 -0.000 0.000 0.238 203 K C 0.747 177.505 176.600 0.264 0.000 1.058 203 K CA -0.515 55.892 56.287 0.200 0.000 0.871 203 K CB 1.344 33.909 32.500 0.109 0.000 1.292 203 K HN 0.261 nan 8.250 nan 0.000 0.470 204 G N 1.029 109.885 108.800 0.093 0.000 2.503 204 G HA2 0.142 4.102 3.960 -0.000 0.000 0.257 204 G HA3 0.142 4.102 3.960 -0.000 0.000 0.257 204 G C -1.626 173.299 174.900 0.043 0.000 1.214 204 G CA -1.184 43.939 45.100 0.039 0.000 0.839 204 G HN 0.283 nan 8.290 nan 0.000 0.559 205 P HA -0.137 nan 4.420 nan 0.000 0.215 205 P C 1.880 179.157 177.300 -0.038 0.000 1.153 205 P CA 1.022 64.056 63.100 -0.110 0.000 0.853 205 P CB 0.247 31.606 31.700 -0.567 0.000 0.788 206 L N -0.447 120.751 121.223 -0.042 0.000 2.156 206 L HA -0.053 4.286 4.340 -0.000 0.000 0.208 206 L C 2.809 179.693 176.870 0.024 0.000 1.095 206 L CA 1.170 56.011 54.840 0.001 0.000 0.770 206 L CB -0.852 41.199 42.059 -0.013 0.000 0.914 206 L HN 0.025 nan 8.230 nan 0.000 0.439 207 E N 0.657 120.868 120.200 0.018 0.000 2.152 207 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 207 E C 1.758 178.398 176.600 0.068 0.000 0.983 207 E CA 0.860 57.282 56.400 0.037 0.000 0.818 207 E CB 0.115 29.833 29.700 0.029 0.000 0.758 207 E HN 0.551 nan 8.360 nan 0.000 0.467 208 N N 0.174 118.916 118.700 0.070 0.000 2.120 208 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 208 N C 1.883 177.467 175.510 0.124 0.000 1.024 208 N CA 0.742 53.848 53.050 0.094 0.000 0.852 208 N CB -0.046 38.481 38.487 0.067 0.000 1.003 208 N HN 0.088 nan 8.380 nan 0.000 0.424 209 L N 1.278 122.567 121.223 0.110 0.000 2.046 209 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 209 L C 2.150 179.104 176.870 0.140 0.000 1.077 209 L CA 1.383 56.309 54.840 0.142 0.000 0.747 209 L CB -0.751 41.376 42.059 0.113 0.000 0.896 209 L HN 0.075 nan 8.230 nan 0.000 0.432 210 A N -0.837 122.041 122.820 0.098 0.000 1.877 210 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 210 A C 2.024 179.661 177.584 0.088 0.000 1.186 210 A CA 1.787 53.870 52.037 0.076 0.000 0.620 210 A CB -0.842 18.190 19.000 0.054 0.000 0.822 210 A HN 0.515 nan 8.150 nan 0.000 0.443 211 D N -1.261 119.204 120.400 0.108 0.000 2.123 211 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 211 D C 1.764 178.155 176.300 0.152 0.000 0.992 211 D CA 1.874 55.946 54.000 0.119 0.000 0.833 211 D CB -0.514 40.369 40.800 0.138 0.000 0.954 211 D HN 0.691 nan 8.370 nan 0.000 0.455 212 H N 0.634 119.752 119.070 0.080 0.000 2.353 212 H HA 0.014 4.570 4.556 -0.000 0.000 0.300 212 H C 2.128 177.497 175.328 0.067 0.000 1.090 212 H CA 1.150 57.247 56.048 0.082 0.000 1.327 212 H CB -0.457 29.358 29.762 0.087 0.000 1.383 212 H HN 0.060 nan 8.280 nan 0.000 0.508 213 L N -0.375 120.839 121.223 -0.015 0.000 2.275 213 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 213 L C 2.618 179.453 176.870 -0.058 0.000 1.119 213 L CA 0.736 55.523 54.840 -0.087 0.000 0.790 213 L CB -0.470 41.587 42.059 -0.004 0.000 0.919 213 L HN 0.399 nan 8.230 nan 0.000 0.443 214 A N -1.310 121.504 122.820 -0.011 0.000 2.066 214 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 214 A C 0.671 178.249 177.584 -0.010 0.000 1.157 214 A CA 1.209 53.246 52.037 0.000 0.000 0.670 214 A CB 0.014 19.028 19.000 0.024 0.000 0.804 214 A HN 0.382 nan 8.150 nan 0.000 0.453 215 D N -2.878 117.507 120.400 -0.025 0.000 2.684 215 D HA 0.162 4.802 4.640 -0.000 0.000 0.233 215 D C -2.600 173.684 176.300 -0.026 0.000 1.374 215 D CA -0.839 53.150 54.000 -0.017 0.000 0.906 215 D CB 0.607 41.417 40.800 0.017 0.000 1.526 215 D HN -0.114 nan 8.370 nan 0.000 0.518 216 P HA -0.145 nan 4.420 nan 0.000 0.216 216 P C 1.652 179.022 177.300 0.116 0.000 1.153 216 P CA 0.742 63.717 63.100 -0.208 0.000 0.858 216 P CB 0.561 32.101 31.700 -0.266 0.000 0.789 217 V N -0.213 119.750 119.914 0.083 0.000 2.379 217 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 217 V C 1.986 178.160 176.094 0.133 0.000 1.044 217 V CA 1.849 64.220 62.300 0.119 0.000 1.036 217 V CB -0.977 30.888 31.823 0.071 0.000 0.664 217 V HN 0.162 nan 8.190 nan 0.000 0.453 218 N N 0.124 118.883 118.700 0.098 0.000 2.409 218 N HA 0.008 4.748 4.740 -0.000 0.000 0.174 218 N C 0.359 175.931 175.510 0.104 0.000 1.037 218 N CA 0.399 53.501 53.050 0.086 0.000 0.898 218 N CB -0.037 38.478 38.487 0.046 0.000 1.010 218 N HN 0.407 nan 8.380 nan 0.000 0.445 219 N N 2.172 120.959 118.700 0.145 0.000 3.105 219 N HA 0.119 4.859 4.740 -0.000 0.000 0.256 219 N C -0.790 174.898 175.510 0.297 0.000 1.174 219 N CA -0.167 52.992 53.050 0.181 0.000 1.030 219 N CB 0.299 38.886 38.487 0.167 0.000 1.305 219 N HN 0.385 nan 8.380 nan 0.000 0.509 220 N N -1.675 117.171 118.700 0.244 0.000 3.243 220 N HA 0.443 5.182 4.740 -0.000 0.000 0.280 220 N C 0.661 176.304 175.510 0.221 0.000 1.545 220 N CA -0.741 52.431 53.050 0.204 0.000 0.854 220 N CB 0.111 38.709 38.487 0.186 0.000 1.612 220 N HN -0.072 nan 8.380 nan 0.000 0.577 221 A N -0.385 122.479 122.820 0.073 0.000 1.958 221 A HA -0.168 4.152 4.320 -0.000 0.000 0.221 221 A C 1.400 179.026 177.584 0.069 0.000 1.178 221 A CA 1.701 53.761 52.037 0.038 0.000 0.642 221 A CB -1.447 17.384 19.000 -0.281 0.000 0.816 221 A HN 0.734 nan 8.150 nan 0.000 0.453 222 W N 0.063 121.465 121.300 0.170 0.000 2.387 222 W HA -0.141 4.519 4.660 -0.000 0.000 0.272 222 W C 2.200 178.762 176.519 0.071 0.000 1.224 222 W CA 0.742 58.157 57.345 0.117 0.000 1.210 222 W CB -0.302 29.203 29.460 0.075 0.000 1.125 222 W HN 0.474 nan 8.180 nan 0.000 0.572 223 N N 0.225 119.035 118.700 0.183 0.000 2.364 223 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 223 N C 0.615 175.915 175.510 -0.350 0.000 1.022 223 N CA 1.079 54.033 53.050 -0.160 0.000 0.883 223 N CB -0.229 38.015 38.487 -0.406 0.000 0.965 223 N HN 0.159 nan 8.380 nan 0.000 0.438 224 F N -0.252 119.767 119.950 0.115 0.000 2.653 224 F HA 0.427 4.953 4.527 -0.000 0.000 0.304 224 F C 1.897 177.799 175.800 0.170 0.000 1.092 224 F CA -0.401 57.669 58.000 0.117 0.000 1.279 224 F CB -0.189 38.890 39.000 0.132 0.000 1.044 224 F HN -0.087 nan 8.300 nan 0.000 0.564 225 A N 0.255 123.274 122.820 0.332 0.000 2.084 225 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 225 A C 2.013 179.754 177.584 0.263 0.000 1.161 225 A CA 2.202 54.429 52.037 0.317 0.000 0.653 225 A CB -1.137 18.116 19.000 0.421 0.000 0.802 225 A HN 0.354 nan 8.150 nan 0.000 0.457 226 T N -4.601 110.069 114.554 0.194 0.000 3.215 226 T HA 0.214 4.564 4.350 -0.000 0.000 0.271 226 T C 0.564 175.306 174.700 0.071 0.000 1.012 226 T CA 0.025 62.203 62.100 0.131 0.000 0.899 226 T CB -0.250 68.665 68.868 0.079 0.000 1.089 226 T HN 0.234 nan 8.240 nan 0.000 0.552 227 N N 0.824 119.564 118.700 0.066 0.000 2.422 227 N HA 0.235 4.974 4.740 -0.000 0.000 0.181 227 N C -0.319 174.886 175.510 -0.509 0.000 1.080 227 N CA 0.258 53.165 53.050 -0.238 0.000 0.893 227 N CB -0.095 38.174 38.487 -0.364 0.000 0.973 227 N HN 0.514 nan 8.380 nan 0.000 0.456 228 F N -0.069 119.913 119.950 0.054 0.000 2.881 228 F HA 0.332 4.858 4.527 -0.000 0.000 0.343 228 F C -0.051 175.768 175.800 0.031 0.000 1.233 228 F CA -0.705 57.316 58.000 0.034 0.000 1.262 228 F CB 0.154 39.169 39.000 0.024 0.000 0.980 228 F HN -0.337 nan 8.300 nan 0.000 0.506 229 V N 1.944 121.936 119.914 0.130 0.000 2.488 229 V HA 0.218 4.338 4.120 -0.000 0.000 0.277 229 V C -1.648 174.487 176.094 0.067 0.000 1.046 229 V CA -1.621 60.737 62.300 0.097 0.000 0.986 229 V CB 0.149 32.012 31.823 0.067 0.000 0.989 229 V HN 0.114 nan 8.190 nan 0.000 0.475 230 P HA 0.501 nan 4.420 nan 0.000 0.267 230 P C 0.380 177.699 177.300 0.032 0.000 1.205 230 P CA 1.051 64.179 63.100 0.047 0.000 0.765 230 P CB 0.450 32.176 31.700 0.044 0.000 0.828 231 G N 0.000 108.814 108.800 0.023 0.000 5.446 231 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 231 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 231 G CA 0.000 45.109 45.100 0.015 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925