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 1kbn_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQASF DATA SEQUENCE ADANLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.110 177.300 -0.316 0.000 1.155 1 P CA 0.000 62.685 63.100 -0.691 0.000 0.800 1 P CB 0.000 31.103 31.700 -0.994 0.000 0.726 2 P HA 0.178 nan 4.420 nan 0.000 0.268 2 P C -1.077 176.055 177.300 -0.280 0.000 1.205 2 P CA 0.291 63.226 63.100 -0.274 0.000 0.771 2 P CB 0.313 31.935 31.700 -0.130 0.000 0.858 3 Y N 0.136 120.412 120.300 -0.040 0.000 2.323 3 Y HA 0.408 4.959 4.550 0.002 0.000 0.331 3 Y C 0.977 176.791 175.900 -0.144 0.000 1.092 3 Y CA -0.269 57.724 58.100 -0.179 0.000 1.150 3 Y CB 1.373 39.858 38.460 0.041 0.000 1.200 3 Y HN 0.227 nan 8.280 nan 0.000 0.472 4 T N 3.024 117.438 114.554 -0.233 0.000 2.881 4 T HA 0.440 4.791 4.350 0.002 0.000 0.291 4 T C -1.028 173.610 174.700 -0.102 0.000 0.990 4 T CA -0.653 61.400 62.100 -0.079 0.000 0.976 4 T CB 1.057 69.868 68.868 -0.094 0.000 0.970 4 T HN 0.276 nan 8.240 nan 0.000 0.438 5 V N 4.176 124.188 119.914 0.164 0.000 2.350 5 V HA 0.382 4.503 4.120 0.002 0.000 0.276 5 V C -0.058 176.135 176.094 0.166 0.000 1.028 5 V CA -0.661 61.775 62.300 0.226 0.000 0.860 5 V CB 1.464 33.465 31.823 0.297 0.000 0.990 5 V HN 0.723 nan 8.190 nan 0.000 0.453 6 V N 6.757 126.742 119.914 0.118 0.000 2.318 6 V HA 0.521 4.642 4.120 0.002 0.000 0.271 6 V C -0.648 175.513 176.094 0.113 0.000 1.030 6 V CA -0.407 61.944 62.300 0.086 0.000 0.844 6 V CB 0.614 32.466 31.823 0.048 0.000 1.015 6 V HN 0.772 nan 8.190 nan 0.000 0.460 7 Y N 4.411 124.640 120.300 -0.118 0.000 2.705 7 Y HA 0.649 5.201 4.550 0.002 0.000 0.332 7 Y C -0.700 175.045 175.900 -0.259 0.000 1.221 7 Y CA -1.941 56.016 58.100 -0.240 0.000 1.059 7 Y CB 1.550 39.977 38.460 -0.054 0.000 1.298 7 Y HN 0.450 nan 8.280 nan 0.000 0.459 8 F N 3.774 123.308 119.950 -0.693 0.000 2.440 8 F HA 0.331 4.859 4.527 0.002 0.000 0.323 8 F C -1.603 174.015 175.800 -0.303 0.000 1.192 8 F CA -1.863 55.822 58.000 -0.525 0.000 1.252 8 F CB 0.049 38.628 39.000 -0.700 0.000 1.214 8 F HN 0.207 nan 8.300 nan 0.000 0.578 9 P HA 0.113 nan 4.420 nan 0.000 0.226 9 P C -0.943 176.384 177.300 0.046 0.000 1.783 9 P CA 0.359 63.495 63.100 0.060 0.000 0.980 9 P CB -0.247 31.483 31.700 0.050 0.000 1.967 10 V N -1.348 118.614 119.914 0.079 0.000 3.188 10 V HA 0.468 4.589 4.120 0.002 0.000 0.305 10 V C 1.243 177.487 176.094 0.251 0.000 1.232 10 V CA -1.177 61.186 62.300 0.105 0.000 1.043 10 V CB 2.405 34.267 31.823 0.065 0.000 1.068 10 V HN -0.056 nan 8.190 nan 0.000 0.439 11 R N 1.404 122.000 120.500 0.161 0.000 2.051 11 R HA 0.284 4.625 4.340 0.002 0.000 0.225 11 R C 1.762 178.221 176.300 0.266 0.000 1.155 11 R CA 1.340 57.538 56.100 0.163 0.000 0.945 11 R CB -0.845 29.453 30.300 -0.003 0.000 0.840 11 R HN 1.416 nan 8.270 nan 0.000 0.432 12 G N 1.345 110.292 108.800 0.245 0.000 2.684 12 G HA2 -0.416 3.545 3.960 0.002 0.000 0.342 12 G HA3 -0.416 3.545 3.960 0.002 0.000 0.342 12 G C 0.532 175.525 174.900 0.155 0.000 1.316 12 G CA 0.997 46.266 45.100 0.280 0.000 0.994 12 G HN 0.410 nan 8.290 nan 0.000 0.541 13 R N -0.761 119.813 120.500 0.122 0.000 2.328 13 R HA 0.228 4.569 4.340 0.002 0.000 0.200 13 R C 1.725 177.866 176.300 -0.265 0.000 0.983 13 R CA 0.624 56.685 56.100 -0.064 0.000 1.062 13 R CB -0.380 29.904 30.300 -0.026 0.000 0.956 13 R HN 0.383 nan 8.270 nan 0.000 0.479 14 C N -1.239 117.856 119.300 -0.342 0.000 3.230 14 C HA 0.304 4.765 4.460 0.002 0.000 0.300 14 C C 2.418 177.351 174.990 -0.095 0.000 1.292 14 C CA -0.178 58.640 59.018 -0.334 0.000 1.707 14 C CB 0.164 27.610 27.740 -0.490 0.000 2.181 14 C HN 0.560 nan 8.230 nan 0.000 0.655 15 A N 1.469 124.302 122.820 0.022 0.000 1.873 15 A HA -0.076 4.245 4.320 0.002 0.000 0.218 15 A C 2.360 179.996 177.584 0.087 0.000 1.193 15 A CA 2.380 54.510 52.037 0.156 0.000 0.629 15 A CB -0.993 18.118 19.000 0.184 0.000 0.826 15 A HN 0.564 nan 8.150 nan 0.000 0.447 16 A N 0.152 122.969 122.820 -0.006 0.000 1.883 16 A HA -0.037 4.284 4.320 0.002 0.000 0.217 16 A C 2.161 179.659 177.584 -0.144 0.000 1.186 16 A CA 1.922 53.927 52.037 -0.053 0.000 0.624 16 A CB -0.915 18.049 19.000 -0.059 0.000 0.822 16 A HN 1.148 nan 8.150 nan 0.000 0.444 17 L N -1.814 119.275 121.223 -0.223 0.000 2.131 17 L HA -0.018 4.324 4.340 0.002 0.000 0.210 17 L C 2.164 178.748 176.870 -0.476 0.000 1.092 17 L CA 2.075 56.696 54.840 -0.365 0.000 0.759 17 L CB -0.693 41.092 42.059 -0.457 0.000 0.903 17 L HN 0.191 nan 8.230 nan 0.000 0.435 18 R N -0.347 119.923 120.500 -0.383 0.000 2.075 18 R HA 0.041 4.382 4.340 0.002 0.000 0.232 18 R C 2.308 178.242 176.300 -0.610 0.000 1.126 18 R CA 1.909 57.685 56.100 -0.541 0.000 0.963 18 R CB -0.426 29.868 30.300 -0.009 0.000 0.858 18 R HN 0.415 nan 8.270 nan 0.000 0.435 19 M N 0.352 119.795 119.600 -0.261 0.000 2.159 19 M HA -0.165 4.317 4.480 0.002 0.000 0.263 19 M C 2.345 178.488 176.300 -0.262 0.000 1.063 19 M CA 1.418 56.601 55.300 -0.195 0.000 1.110 19 M CB -0.290 32.301 32.600 -0.014 0.000 1.374 19 M HN 0.233 nan 8.290 nan 0.000 0.411 20 L N 0.414 121.473 121.223 -0.274 0.000 2.017 20 L HA -0.252 4.089 4.340 0.002 0.000 0.208 20 L C 2.290 178.975 176.870 -0.309 0.000 1.073 20 L CA 1.187 55.875 54.840 -0.253 0.000 0.745 20 L CB -0.203 41.704 42.059 -0.253 0.000 0.894 20 L HN 0.207 nan 8.230 nan 0.000 0.432 21 L N 0.120 121.049 121.223 -0.491 0.000 1.989 21 L HA -0.205 4.137 4.340 0.002 0.000 0.211 21 L C 2.868 179.598 176.870 -0.232 0.000 1.071 21 L CA 2.163 56.707 54.840 -0.494 0.000 0.749 21 L CB -1.805 39.622 42.059 -1.054 0.000 0.890 21 L HN 0.371 nan 8.230 nan 0.000 0.431 22 A N -0.681 121.962 122.820 -0.295 0.000 1.883 22 A HA -0.301 4.020 4.320 0.002 0.000 0.217 22 A C 2.168 179.723 177.584 -0.050 0.000 1.186 22 A CA 2.033 54.015 52.037 -0.092 0.000 0.624 22 A CB -0.959 17.813 19.000 -0.381 0.000 0.822 22 A HN 0.482 nan 8.150 nan 0.000 0.444 23 D N -1.062 119.280 120.400 -0.096 0.000 2.149 23 D HA -0.144 4.497 4.640 0.002 0.000 0.198 23 D C 1.612 177.892 176.300 -0.033 0.000 0.990 23 D CA 1.237 55.209 54.000 -0.047 0.000 0.839 23 D CB 0.002 40.765 40.800 -0.062 0.000 0.948 23 D HN 0.328 nan 8.370 nan 0.000 0.460 24 Q N -0.540 119.229 119.800 -0.052 0.000 2.280 24 Q HA 0.212 4.553 4.340 0.002 0.000 0.202 24 Q C 1.165 177.174 176.000 0.016 0.000 0.903 24 Q CA 0.591 56.377 55.803 -0.028 0.000 0.948 24 Q CB 0.500 29.206 28.738 -0.054 0.000 1.058 24 Q HN 0.402 nan 8.270 nan 0.000 0.493 25 G N 1.461 110.282 108.800 0.035 0.000 2.225 25 G HA2 -0.247 3.714 3.960 0.002 0.000 0.267 25 G HA3 -0.247 3.714 3.960 0.002 0.000 0.267 25 G C 0.061 175.029 174.900 0.112 0.000 1.024 25 G CA 0.185 45.326 45.100 0.069 0.000 0.784 25 G HN 0.214 nan 8.290 nan 0.000 0.507 26 Q N -0.037 119.856 119.800 0.155 0.000 2.227 26 Q HA 0.624 4.965 4.340 0.002 0.000 0.245 26 Q C 0.222 176.464 176.000 0.402 0.000 0.926 26 Q CA -0.149 55.809 55.803 0.259 0.000 0.895 26 Q CB 1.667 30.562 28.738 0.262 0.000 1.230 26 Q HN 0.271 nan 8.270 nan 0.000 0.450 27 S N 1.378 117.304 115.700 0.377 0.000 2.608 27 S HA 0.762 5.233 4.470 0.002 0.000 0.291 27 S C -0.777 174.142 174.600 0.532 0.000 1.146 27 S CA -0.732 57.656 58.200 0.314 0.000 1.043 27 S CB 0.796 64.066 63.200 0.117 0.000 1.037 27 S HN 0.603 nan 8.310 nan 0.000 0.520 28 W N 1.252 122.618 121.300 0.110 0.000 2.989 28 W HA 0.688 5.348 4.660 0.001 0.000 0.344 28 W C -1.700 174.863 176.519 0.073 0.000 1.233 28 W CA -1.020 56.403 57.345 0.131 0.000 1.187 28 W CB 0.632 30.200 29.460 0.180 0.000 1.443 28 W HN 0.575 nan 8.180 nan 0.000 0.573 29 K N 1.371 121.901 120.400 0.217 0.000 2.164 29 K HA 0.372 4.693 4.320 0.002 0.000 0.258 29 K C -0.714 176.003 176.600 0.196 0.000 0.951 29 K CA -0.417 55.909 56.287 0.064 0.000 0.844 29 K CB 1.495 34.023 32.500 0.046 0.000 1.099 29 K HN 0.426 nan 8.250 nan 0.000 0.435 30 E N 2.894 123.158 120.200 0.105 0.000 2.109 30 E HA 0.095 4.447 4.350 0.002 0.000 0.278 30 E C -1.164 175.506 176.600 0.117 0.000 0.954 30 E CA -0.500 56.011 56.400 0.184 0.000 0.779 30 E CB 1.774 31.579 29.700 0.175 0.000 1.093 30 E HN 0.482 nan 8.360 nan 0.000 0.401 31 E N 2.574 122.847 120.200 0.120 0.000 2.035 31 E HA 0.200 4.551 4.350 0.002 0.000 0.271 31 E C -1.069 175.578 176.600 0.077 0.000 0.953 31 E CA -0.576 55.871 56.400 0.078 0.000 0.777 31 E CB 0.676 30.413 29.700 0.061 0.000 1.104 31 E HN 0.102 nan 8.360 nan 0.000 0.408 32 V N 4.847 124.803 119.914 0.069 0.000 2.530 32 V HA 0.230 4.351 4.120 0.002 0.000 0.282 32 V C -0.086 176.032 176.094 0.041 0.000 1.048 32 V CA -0.599 61.737 62.300 0.060 0.000 0.997 32 V CB 1.387 33.250 31.823 0.067 0.000 0.987 32 V HN 0.435 nan 8.190 nan 0.000 0.477 33 V N 4.891 124.805 119.914 0.001 0.000 2.378 33 V HA 0.356 4.477 4.120 0.002 0.000 0.288 33 V C 0.511 176.683 176.094 0.130 0.000 1.016 33 V CA -0.536 61.778 62.300 0.024 0.000 0.840 33 V CB 1.876 33.628 31.823 -0.119 0.000 0.994 33 V HN 1.049 nan 8.190 nan 0.000 0.431 34 T N 1.854 116.505 114.554 0.161 0.000 2.868 34 T HA 0.303 4.654 4.350 0.002 0.000 0.292 34 T C 1.270 176.126 174.700 0.260 0.000 1.028 34 T CA -0.501 61.705 62.100 0.176 0.000 1.059 34 T CB 1.543 70.480 68.868 0.116 0.000 0.991 34 T HN 0.183 nan 8.240 nan 0.000 0.531 35 V N 1.718 121.741 119.914 0.182 0.000 2.594 35 V HA -0.111 4.010 4.120 0.002 0.000 0.253 35 V C 2.462 178.678 176.094 0.204 0.000 1.069 35 V CA 1.863 64.261 62.300 0.164 0.000 1.082 35 V CB -1.136 30.698 31.823 0.018 0.000 0.680 35 V HN 0.859 nan 8.190 nan 0.000 0.469 36 E N -0.160 120.131 120.200 0.150 0.000 2.112 36 E HA -0.101 4.250 4.350 0.002 0.000 0.190 36 E C 2.275 178.960 176.600 0.141 0.000 0.979 36 E CA 1.397 57.869 56.400 0.120 0.000 0.814 36 E CB -0.618 29.128 29.700 0.078 0.000 0.762 36 E HN 0.492 nan 8.360 nan 0.000 0.460 37 T N 0.471 115.129 114.554 0.173 0.000 2.867 37 T HA -0.145 4.206 4.350 0.002 0.000 0.268 37 T C 1.170 176.008 174.700 0.229 0.000 1.057 37 T CA 0.827 63.027 62.100 0.167 0.000 1.136 37 T CB -0.245 68.722 68.868 0.166 0.000 0.874 37 T HN 0.387 nan 8.240 nan 0.000 0.466 38 W N 1.814 123.181 121.300 0.113 0.000 2.409 38 W HA -0.066 4.595 4.660 0.002 0.000 0.299 38 W C 1.741 178.315 176.519 0.091 0.000 1.203 38 W CA 0.757 58.188 57.345 0.143 0.000 1.298 38 W CB -0.099 29.541 29.460 0.300 0.000 1.127 38 W HN 0.331 nan 8.180 nan 0.000 0.528 39 Q N 0.065 119.962 119.800 0.161 0.000 2.437 39 Q HA -0.198 4.143 4.340 0.002 0.000 0.210 39 Q C 1.935 177.910 176.000 -0.042 0.000 0.972 39 Q CA 0.913 56.733 55.803 0.029 0.000 0.903 39 Q CB -0.279 28.504 28.738 0.076 0.000 0.967 39 Q HN 0.249 nan 8.270 nan 0.000 0.486 40 E N 0.051 120.232 120.200 -0.032 0.000 2.274 40 E HA -0.145 4.206 4.350 0.002 0.000 0.194 40 E C 1.318 177.856 176.600 -0.104 0.000 0.996 40 E CA 1.146 57.519 56.400 -0.045 0.000 0.840 40 E CB 0.112 29.805 29.700 -0.012 0.000 0.772 40 E HN 0.442 nan 8.360 nan 0.000 0.491 41 G N 0.401 109.079 108.800 -0.203 0.000 2.383 41 G HA2 -0.416 3.545 3.960 0.002 0.000 0.229 41 G HA3 -0.416 3.545 3.960 0.002 0.000 0.229 41 G C 1.252 176.003 174.900 -0.248 0.000 1.089 41 G CA 1.157 46.099 45.100 -0.264 0.000 0.640 41 G HN 0.413 nan 8.290 nan 0.000 0.510 42 S N 0.123 115.731 115.700 -0.152 0.000 2.389 42 S HA -0.207 4.265 4.470 0.002 0.000 0.229 42 S C 2.371 176.899 174.600 -0.121 0.000 1.048 42 S CA 2.699 60.835 58.200 -0.106 0.000 1.117 42 S CB -0.348 62.821 63.200 -0.053 0.000 1.020 42 S HN 1.229 nan 8.310 nan 0.000 0.430 43 L N 2.060 123.215 121.223 -0.113 0.000 1.989 43 L HA -0.058 4.283 4.340 0.002 0.000 0.211 43 L C 2.413 179.183 176.870 -0.168 0.000 1.071 43 L CA 2.593 57.405 54.840 -0.048 0.000 0.749 43 L CB -1.007 41.120 42.059 0.114 0.000 0.890 43 L HN 0.419 nan 8.230 nan 0.000 0.431 44 K N -0.765 119.253 120.400 -0.636 0.000 2.074 44 K HA -0.237 4.085 4.320 0.002 0.000 0.209 44 K C 1.946 178.383 176.600 -0.272 0.000 1.048 44 K CA 1.683 57.503 56.287 -0.778 0.000 0.926 44 K CB -0.328 31.422 32.500 -1.251 0.000 0.713 44 K HN 0.471 nan 8.250 nan 0.000 0.444 45 A N 0.686 123.366 122.820 -0.234 0.000 1.972 45 A HA -0.142 4.179 4.320 0.002 0.000 0.219 45 A C 2.041 179.569 177.584 -0.093 0.000 1.169 45 A CA 2.056 54.012 52.037 -0.136 0.000 0.635 45 A CB -0.620 18.310 19.000 -0.117 0.000 0.810 45 A HN 0.578 nan 8.150 nan 0.000 0.446 46 S N -1.785 113.875 115.700 -0.067 0.000 2.522 46 S HA 0.021 4.492 4.470 0.002 0.000 0.227 46 S C 0.624 175.208 174.600 -0.027 0.000 0.986 46 S CA 0.222 58.407 58.200 -0.025 0.000 0.929 46 S CB -1.080 62.132 63.200 0.019 0.000 0.769 46 S HN 0.427 nan 8.310 nan 0.000 0.529 47 C N 2.670 121.941 119.300 -0.048 0.000 2.499 47 C HA 0.394 4.855 4.460 0.002 0.000 0.386 47 C C 1.846 176.551 174.990 -0.476 0.000 1.293 47 C CA -0.809 58.083 59.018 -0.210 0.000 1.884 47 C CB 0.002 27.789 27.740 0.077 0.000 2.509 47 C HN 0.622 nan 8.230 nan 0.000 0.566 48 L N 3.848 124.465 121.223 -1.010 0.000 2.010 48 L HA -0.202 4.139 4.340 0.002 0.000 0.219 48 L C 1.250 177.723 176.870 -0.661 0.000 1.077 48 L CA 2.395 56.724 54.840 -0.852 0.000 0.773 48 L CB -0.544 40.852 42.059 -1.105 0.000 0.892 48 L HN 0.795 nan 8.230 nan 0.000 0.436 49 Y N -0.467 119.670 120.300 -0.273 0.000 2.681 49 Y HA 0.479 5.030 4.550 0.002 0.000 0.267 49 Y C 1.581 177.474 175.900 -0.012 0.000 1.166 49 Y CA -0.259 57.786 58.100 -0.091 0.000 1.209 49 Y CB -0.182 38.258 38.460 -0.035 0.000 1.161 49 Y HN 0.254 nan 8.280 nan 0.000 0.534 50 G N 0.580 109.421 108.800 0.069 0.000 2.203 50 G HA2 -0.267 3.694 3.960 0.002 0.000 0.263 50 G HA3 -0.267 3.694 3.960 0.002 0.000 0.263 50 G C 0.022 175.170 174.900 0.413 0.000 1.012 50 G CA 0.403 45.602 45.100 0.165 0.000 0.749 50 G HN 0.435 nan 8.290 nan 0.000 0.512 51 Q N -1.637 118.399 119.800 0.393 0.000 2.553 51 Q HA 0.782 5.123 4.340 0.002 0.000 0.293 51 Q C -0.267 175.929 176.000 0.326 0.000 1.038 51 Q CA -1.011 55.035 55.803 0.406 0.000 0.777 51 Q CB 1.891 30.798 28.738 0.281 0.000 1.487 51 Q HN 0.225 nan 8.270 nan 0.000 0.426 52 L N 1.431 122.735 121.223 0.135 0.000 2.303 52 L HA 0.624 4.965 4.340 0.002 0.000 0.266 52 L C -2.161 174.868 176.870 0.264 0.000 1.011 52 L CA -2.095 52.815 54.840 0.117 0.000 0.818 52 L CB 1.551 43.422 42.059 -0.312 0.000 1.326 52 L HN 0.448 nan 8.230 nan 0.000 0.435 53 P HA 0.101 nan 4.420 nan 0.000 0.272 53 P C -1.498 175.880 177.300 0.130 0.000 1.223 53 P CA -0.339 62.828 63.100 0.110 0.000 0.784 53 P CB 1.267 32.868 31.700 -0.165 0.000 0.923 54 K N 1.964 122.409 120.400 0.075 0.000 2.270 54 K HA 0.496 4.817 4.320 0.002 0.000 0.255 54 K C -1.846 174.741 176.600 -0.022 0.000 0.936 54 K CA -0.726 55.497 56.287 -0.107 0.000 0.809 54 K CB 1.018 33.494 32.500 -0.040 0.000 1.131 54 K HN 0.337 nan 8.250 nan 0.000 0.427 55 F N 2.862 122.637 119.950 -0.291 0.000 2.539 55 F HA 0.335 4.863 4.527 0.002 0.000 0.318 55 F C -1.098 174.614 175.800 -0.147 0.000 1.135 55 F CA -0.396 57.503 58.000 -0.169 0.000 0.915 55 F CB 2.078 40.982 39.000 -0.160 0.000 1.176 55 F HN 0.510 nan 8.300 nan 0.000 0.440 56 Q N 4.055 123.506 119.800 -0.581 0.000 2.316 56 Q HA 0.320 4.661 4.340 0.002 0.000 0.264 56 Q C -1.628 174.056 176.000 -0.527 0.000 0.987 56 Q CA -0.788 54.769 55.803 -0.409 0.000 0.852 56 Q CB 2.057 30.648 28.738 -0.245 0.000 1.287 56 Q HN 0.480 nan 8.270 nan 0.000 0.448 57 D N 2.143 122.405 120.400 -0.230 0.000 2.358 57 D HA 0.362 5.003 4.640 0.002 0.000 0.253 57 D C 0.512 176.780 176.300 -0.054 0.000 1.288 57 D CA 0.527 54.494 54.000 -0.055 0.000 0.950 57 D CB 0.663 41.632 40.800 0.281 0.000 1.197 57 D HN 0.707 nan 8.370 nan 0.000 0.550 58 G N 4.360 113.099 108.800 -0.102 0.000 2.591 58 G HA2 -0.316 3.645 3.960 0.002 0.000 0.298 58 G HA3 -0.316 3.645 3.960 0.002 0.000 0.298 58 G C 0.611 175.475 174.900 -0.061 0.000 1.195 58 G CA 0.336 45.391 45.100 -0.075 0.000 0.989 58 G HN 0.534 nan 8.290 nan 0.000 0.551 59 D N 0.901 121.278 120.400 -0.040 0.000 2.328 59 D HA 0.178 4.819 4.640 0.002 0.000 0.221 59 D C 0.901 177.181 176.300 -0.034 0.000 1.072 59 D CA 0.117 54.097 54.000 -0.034 0.000 0.850 59 D CB 0.211 40.998 40.800 -0.022 0.000 0.922 59 D HN 0.250 nan 8.370 nan 0.000 0.516 60 L N 1.013 122.213 121.223 -0.039 0.000 2.289 60 L HA 0.241 4.582 4.340 0.002 0.000 0.285 60 L C -0.495 176.329 176.870 -0.077 0.000 1.049 60 L CA 0.103 54.914 54.840 -0.048 0.000 0.804 60 L CB 1.499 43.530 42.059 -0.047 0.000 1.195 60 L HN -0.244 nan 8.230 nan 0.000 0.428 61 T N 5.948 120.455 114.554 -0.079 0.000 2.809 61 T HA 0.568 4.919 4.350 0.002 0.000 0.284 61 T C -0.304 174.303 174.700 -0.156 0.000 0.992 61 T CA -0.348 61.673 62.100 -0.132 0.000 0.957 61 T CB 1.323 70.130 68.868 -0.101 0.000 0.942 61 T HN 0.377 nan 8.240 nan 0.000 0.439 62 L N 2.678 123.769 121.223 -0.220 0.000 2.301 62 L HA 0.737 5.078 4.340 0.002 0.000 0.264 62 L C -1.246 175.389 176.870 -0.391 0.000 1.016 62 L CA -1.187 53.551 54.840 -0.170 0.000 0.821 62 L CB 1.778 43.796 42.059 -0.068 0.000 1.346 62 L HN 0.595 nan 8.230 nan 0.000 0.429 63 Y N -0.638 119.707 120.300 0.075 0.000 2.609 63 Y HA 0.508 5.059 4.550 0.002 0.000 0.342 63 Y C -0.872 175.093 175.900 0.109 0.000 1.058 63 Y CA -0.803 57.366 58.100 0.114 0.000 1.055 63 Y CB 1.762 40.315 38.460 0.155 0.000 1.292 63 Y HN 0.423 nan 8.280 nan 0.000 0.476 64 Q N 0.183 120.145 119.800 0.269 0.000 2.554 64 Q HA -0.123 4.218 4.340 0.002 0.000 0.224 64 Q C 0.859 176.856 176.000 -0.005 0.000 1.291 64 Q CA 0.553 56.430 55.803 0.123 0.000 0.526 64 Q CB -0.926 27.883 28.738 0.118 0.000 0.663 64 Q HN 0.995 nan 8.270 nan 0.000 0.319 65 S N 1.340 117.014 115.700 -0.042 0.000 2.374 65 S HA -0.212 4.259 4.470 0.002 0.000 0.227 65 S C 1.140 175.643 174.600 -0.162 0.000 1.037 65 S CA 1.633 59.755 58.200 -0.129 0.000 1.024 65 S CB 0.012 63.144 63.200 -0.114 0.000 0.861 65 S HN 0.644 nan 8.310 nan 0.000 0.456 66 N N 1.016 119.648 118.700 -0.114 0.000 2.396 66 N HA 0.013 4.754 4.740 0.002 0.000 0.180 66 N C 1.582 176.967 175.510 -0.208 0.000 1.028 66 N CA 1.399 54.362 53.050 -0.145 0.000 0.893 66 N CB -0.684 37.762 38.487 -0.068 0.000 0.967 66 N HN 0.523 nan 8.380 nan 0.000 0.440 67 T N 1.684 116.154 114.554 -0.141 0.000 2.812 67 T HA 0.098 4.449 4.350 0.002 0.000 0.264 67 T C 2.115 176.698 174.700 -0.195 0.000 1.042 67 T CA 0.446 62.473 62.100 -0.122 0.000 1.140 67 T CB 0.046 68.897 68.868 -0.028 0.000 0.870 67 T HN 0.156 nan 8.240 nan 0.000 0.445 68 I N 0.812 121.223 120.570 -0.264 0.000 2.226 68 I HA -0.132 4.039 4.170 0.002 0.000 0.245 68 I C 2.232 178.062 176.117 -0.477 0.000 1.100 68 I CA 1.162 62.198 61.300 -0.440 0.000 1.374 68 I CB -0.430 37.181 38.000 -0.649 0.000 1.057 68 I HN 0.195 nan 8.210 nan 0.000 0.413 69 L N 0.192 121.133 121.223 -0.469 0.000 2.046 69 L HA -0.182 4.159 4.340 0.002 0.000 0.208 69 L C 2.796 179.143 176.870 -0.872 0.000 1.077 69 L CA 1.429 55.934 54.840 -0.558 0.000 0.747 69 L CB -0.509 41.285 42.059 -0.441 0.000 0.896 69 L HN 0.167 nan 8.230 nan 0.000 0.432 70 R N -1.302 118.641 120.500 -0.929 0.000 2.115 70 R HA -0.174 4.167 4.340 0.002 0.000 0.226 70 R C 2.263 178.377 176.300 -0.310 0.000 1.100 70 R CA 1.135 56.688 56.100 -0.912 0.000 0.980 70 R CB -0.379 29.610 30.300 -0.519 0.000 0.875 70 R HN 0.391 nan 8.270 nan 0.000 0.445 71 H N 0.659 119.550 119.070 -0.298 0.000 2.326 71 H HA -0.068 4.489 4.556 0.002 0.000 0.301 71 H C 1.686 176.936 175.328 -0.130 0.000 1.081 71 H CA 1.324 57.284 56.048 -0.146 0.000 1.334 71 H CB -0.008 29.678 29.762 -0.127 0.000 1.385 71 H HN -0.031 nan 8.280 nan 0.000 0.504 72 L N 0.192 121.195 121.223 -0.366 0.000 2.093 72 L HA 0.026 4.367 4.340 0.002 0.000 0.208 72 L C 2.722 179.451 176.870 -0.235 0.000 1.085 72 L CA 1.781 56.396 54.840 -0.375 0.000 0.755 72 L CB -1.342 40.467 42.059 -0.416 0.000 0.904 72 L HN 0.557 nan 8.230 nan 0.000 0.435 73 G N 0.022 108.696 108.800 -0.210 0.000 2.433 73 G HA2 -0.287 3.674 3.960 0.002 0.000 0.216 73 G HA3 -0.287 3.674 3.960 0.002 0.000 0.216 73 G C 1.678 176.664 174.900 0.143 0.000 1.186 73 G CA 0.862 45.961 45.100 -0.002 0.000 0.779 73 G HN 0.512 nan 8.290 nan 0.000 0.543 74 R N -0.906 119.705 120.500 0.185 0.000 2.153 74 R HA 0.114 4.455 4.340 0.002 0.000 0.218 74 R C 2.203 178.516 176.300 0.021 0.000 1.072 74 R CA 1.672 57.871 56.100 0.165 0.000 0.990 74 R CB -0.790 29.592 30.300 0.136 0.000 0.889 74 R HN 0.211 nan 8.270 nan 0.000 0.452 75 T N -0.054 114.453 114.554 -0.078 0.000 3.014 75 T HA 0.126 4.477 4.350 0.002 0.000 0.263 75 T C 0.993 175.663 174.700 -0.050 0.000 1.078 75 T CA 0.469 62.508 62.100 -0.102 0.000 1.135 75 T CB 0.132 68.841 68.868 -0.264 0.000 0.895 75 T HN 0.109 nan 8.240 nan 0.000 0.480 76 L N 0.464 121.658 121.223 -0.049 0.000 2.693 76 L HA 0.485 4.826 4.340 0.002 0.000 0.235 76 L C 1.592 178.455 176.870 -0.012 0.000 1.127 76 L CA 0.571 55.395 54.840 -0.026 0.000 0.914 76 L CB -0.099 41.930 42.059 -0.050 0.000 1.193 76 L HN 0.400 nan 8.230 nan 0.000 0.502 77 G N 0.485 109.292 108.800 0.010 0.000 2.182 77 G HA2 -0.246 3.716 3.960 0.002 0.000 0.248 77 G HA3 -0.246 3.716 3.960 0.002 0.000 0.248 77 G C 0.337 175.247 174.900 0.018 0.000 1.042 77 G CA 0.243 45.355 45.100 0.020 0.000 0.775 77 G HN 0.277 nan 8.290 nan 0.000 0.501 78 L N -0.537 120.716 121.223 0.050 0.000 3.030 78 L HA 0.419 4.760 4.340 0.002 0.000 0.252 78 L C 0.132 177.084 176.870 0.137 0.000 1.316 78 L CA -0.608 54.244 54.840 0.020 0.000 0.975 78 L CB 0.335 42.379 42.059 -0.025 0.000 1.357 78 L HN 0.193 nan 8.230 nan 0.000 0.534 79 Y N 1.012 121.331 120.300 0.031 0.000 2.720 79 Y HA 0.504 5.055 4.550 0.002 0.000 0.264 79 Y C 0.670 176.576 175.900 0.010 0.000 0.989 79 Y CA -0.640 57.509 58.100 0.081 0.000 1.100 79 Y CB 0.767 39.320 38.460 0.155 0.000 1.196 79 Y HN 0.365 nan 8.280 nan 0.000 0.631 80 G N 1.660 110.551 108.800 0.153 0.000 2.733 80 G HA2 -0.266 3.695 3.960 0.002 0.000 0.686 80 G HA3 -0.266 3.695 3.960 0.002 0.000 0.686 80 G C 0.583 175.509 174.900 0.042 0.000 1.373 80 G CA -0.159 44.988 45.100 0.079 0.000 0.838 80 G HN 0.515 nan 8.290 nan 0.000 0.588 81 K N -0.274 120.138 120.400 0.019 0.000 2.361 81 K HA 0.288 4.609 4.320 0.002 0.000 0.196 81 K C 0.582 177.184 176.600 0.003 0.000 1.039 81 K CA 1.438 57.731 56.287 0.009 0.000 1.001 81 K CB 0.216 32.721 32.500 0.008 0.000 0.795 81 K HN 0.866 nan 8.250 nan 0.000 0.495 82 D N -1.258 119.143 120.400 0.002 0.000 2.759 82 D HA 0.010 4.652 4.640 0.002 0.000 0.321 82 D C 0.346 176.638 176.300 -0.014 0.000 1.267 82 D CA -0.822 53.173 54.000 -0.009 0.000 0.933 82 D CB 0.576 41.373 40.800 -0.004 0.000 1.431 82 D HN -0.127 nan 8.370 nan 0.000 0.504 83 Q N -0.842 118.945 119.800 -0.022 0.000 2.124 83 Q HA -0.228 4.113 4.340 0.002 0.000 0.202 83 Q C 1.769 177.766 176.000 -0.006 0.000 0.977 83 Q CA 1.726 57.513 55.803 -0.027 0.000 0.850 83 Q CB -0.030 28.692 28.738 -0.026 0.000 0.901 83 Q HN 0.597 nan 8.270 nan 0.000 0.429 84 Q N 0.835 120.635 119.800 0.001 0.000 2.046 84 Q HA -0.188 4.153 4.340 0.002 0.000 0.200 84 Q C 1.713 177.724 176.000 0.018 0.000 0.975 84 Q CA 1.264 57.071 55.803 0.008 0.000 0.836 84 Q CB 0.179 28.920 28.738 0.005 0.000 0.896 84 Q HN 0.352 nan 8.270 nan 0.000 0.428 85 E N -0.068 120.144 120.200 0.020 0.000 2.110 85 E HA -0.199 4.152 4.350 0.002 0.000 0.193 85 E C 1.939 178.575 176.600 0.061 0.000 0.988 85 E CA 0.788 57.205 56.400 0.029 0.000 0.804 85 E CB -0.137 29.579 29.700 0.027 0.000 0.745 85 E HN 0.486 nan 8.360 nan 0.000 0.458 86 A N 1.739 124.605 122.820 0.077 0.000 1.908 86 A HA -0.180 4.142 4.320 0.002 0.000 0.218 86 A C 2.429 180.123 177.584 0.184 0.000 1.181 86 A CA 1.896 54.031 52.037 0.164 0.000 0.627 86 A CB -0.626 18.363 19.000 -0.018 0.000 0.818 86 A HN 0.301 nan 8.150 nan 0.000 0.445 87 A N -0.241 122.634 122.820 0.091 0.000 1.902 87 A HA -0.036 4.286 4.320 0.002 0.000 0.217 87 A C 2.154 179.777 177.584 0.065 0.000 1.181 87 A CA 1.492 53.577 52.037 0.080 0.000 0.623 87 A CB -0.612 18.413 19.000 0.042 0.000 0.818 87 A HN 0.490 nan 8.150 nan 0.000 0.443 88 L N -0.519 120.727 121.223 0.039 0.000 2.083 88 L HA -0.148 4.193 4.340 0.002 0.000 0.209 88 L C 2.479 179.343 176.870 -0.010 0.000 1.083 88 L CA 0.943 55.790 54.840 0.012 0.000 0.752 88 L CB -0.722 41.338 42.059 0.001 0.000 0.899 88 L HN 0.233 nan 8.230 nan 0.000 0.433 89 V N -0.127 119.776 119.914 -0.017 0.000 2.343 89 V HA -0.285 3.836 4.120 0.002 0.000 0.247 89 V C 2.171 178.180 176.094 -0.141 0.000 1.051 89 V CA 1.879 64.084 62.300 -0.158 0.000 1.036 89 V CB -0.471 31.214 31.823 -0.229 0.000 0.654 89 V HN 0.426 nan 8.190 nan 0.000 0.451 90 D N -0.642 119.787 120.400 0.047 0.000 2.117 90 D HA -0.196 4.445 4.640 0.002 0.000 0.197 90 D C 2.060 178.399 176.300 0.065 0.000 0.987 90 D CA 1.538 55.609 54.000 0.118 0.000 0.829 90 D CB -0.240 40.673 40.800 0.189 0.000 0.961 90 D HN 0.389 nan 8.370 nan 0.000 0.460 91 M N 0.352 119.977 119.600 0.042 0.000 2.159 91 M HA -0.162 4.319 4.480 0.002 0.000 0.263 91 M C 1.860 178.180 176.300 0.034 0.000 1.063 91 M CA 1.117 56.434 55.300 0.028 0.000 1.110 91 M CB 0.168 32.773 32.600 0.009 0.000 1.374 91 M HN -0.152 nan 8.290 nan 0.000 0.411 92 V N 0.686 120.613 119.914 0.021 0.000 2.270 92 V HA -0.259 3.862 4.120 0.002 0.000 0.245 92 V C 1.988 178.135 176.094 0.088 0.000 1.043 92 V CA 2.217 64.561 62.300 0.073 0.000 1.014 92 V CB -1.064 30.758 31.823 -0.001 0.000 0.645 92 V HN 0.555 nan 8.190 nan 0.000 0.447 93 N N 0.305 119.008 118.700 0.006 0.000 2.166 93 N HA -0.184 4.557 4.740 0.002 0.000 0.186 93 N C 1.467 177.031 175.510 0.089 0.000 1.019 93 N CA 1.529 54.606 53.050 0.045 0.000 0.856 93 N CB -0.187 38.377 38.487 0.129 0.000 0.993 93 N HN 0.426 nan 8.380 nan 0.000 0.426 94 D N -0.950 119.504 120.400 0.090 0.000 2.144 94 D HA -0.055 4.586 4.640 0.002 0.000 0.199 94 D C 1.855 178.215 176.300 0.100 0.000 0.984 94 D CA 1.245 55.295 54.000 0.084 0.000 0.834 94 D CB -0.795 40.045 40.800 0.066 0.000 0.955 94 D HN 0.428 nan 8.370 nan 0.000 0.465 95 G N 0.565 109.445 108.800 0.133 0.000 2.418 95 G HA2 -0.196 3.765 3.960 0.002 0.000 0.217 95 G HA3 -0.196 3.765 3.960 0.002 0.000 0.217 95 G C 1.862 176.949 174.900 0.313 0.000 1.158 95 G CA 0.681 45.898 45.100 0.195 0.000 0.771 95 G HN 0.231 nan 8.290 nan 0.000 0.545 96 V N 0.935 120.995 119.914 0.243 0.000 2.343 96 V HA -0.167 3.954 4.120 0.002 0.000 0.247 96 V C 2.687 178.829 176.094 0.080 0.000 1.051 96 V CA 2.344 64.682 62.300 0.064 0.000 1.036 96 V CB -0.295 31.482 31.823 -0.076 0.000 0.654 96 V HN 0.501 nan 8.190 nan 0.000 0.451 97 E N 0.651 120.902 120.200 0.084 0.000 2.077 97 E HA -0.237 4.114 4.350 0.002 0.000 0.193 97 E C 1.766 178.428 176.600 0.102 0.000 0.989 97 E CA 1.783 58.231 56.400 0.079 0.000 0.800 97 E CB -0.401 29.338 29.700 0.065 0.000 0.746 97 E HN 0.587 nan 8.360 nan 0.000 0.452 98 D N -0.255 120.210 120.400 0.108 0.000 2.104 98 D HA -0.164 4.478 4.640 0.002 0.000 0.194 98 D C 1.865 178.253 176.300 0.146 0.000 0.994 98 D CA 1.133 55.199 54.000 0.109 0.000 0.830 98 D CB -0.381 40.472 40.800 0.089 0.000 0.959 98 D HN 0.231 nan 8.370 nan 0.000 0.452 99 L N 0.802 122.127 121.223 0.169 0.000 2.093 99 L HA -0.030 4.311 4.340 0.002 0.000 0.208 99 L C 2.212 179.258 176.870 0.293 0.000 1.085 99 L CA 1.460 56.430 54.840 0.217 0.000 0.755 99 L CB -0.405 41.762 42.059 0.180 0.000 0.904 99 L HN -0.124 nan 8.230 nan 0.000 0.435 100 R N -1.377 119.253 120.500 0.216 0.000 2.105 100 R HA -0.191 4.150 4.340 0.002 0.000 0.239 100 R C 2.301 178.768 176.300 0.280 0.000 1.135 100 R CA 1.888 58.124 56.100 0.226 0.000 0.967 100 R CB -0.616 29.754 30.300 0.116 0.000 0.861 100 R HN 0.504 nan 8.270 nan 0.000 0.442 101 C N 0.635 120.063 119.300 0.214 0.000 2.425 101 C HA -0.020 4.442 4.460 0.002 0.000 0.277 101 C C 2.343 177.464 174.990 0.218 0.000 1.280 101 C CA 0.801 59.932 59.018 0.188 0.000 1.744 101 C CB -0.533 27.286 27.740 0.131 0.000 1.989 101 C HN 0.508 nan 8.230 nan 0.000 0.491 102 K N -0.564 119.999 120.400 0.270 0.000 2.103 102 K HA -0.138 4.184 4.320 0.002 0.000 0.204 102 K C 1.923 178.714 176.600 0.320 0.000 1.052 102 K CA 1.339 57.815 56.287 0.315 0.000 0.945 102 K CB -0.354 32.381 32.500 0.392 0.000 0.722 102 K HN 0.628 nan 8.250 nan 0.000 0.443 103 Y N 1.784 122.231 120.300 0.245 0.000 2.145 103 Y HA -0.171 4.380 4.550 0.002 0.000 0.286 103 Y C 1.806 177.698 175.900 -0.013 0.000 1.145 103 Y CA 1.336 59.457 58.100 0.035 0.000 1.148 103 Y CB -0.173 38.375 38.460 0.146 0.000 0.981 103 Y HN -0.089 nan 8.280 nan 0.000 0.507 104 I N -0.674 120.079 120.570 0.306 0.000 2.361 104 I HA -0.301 3.870 4.170 0.002 0.000 0.251 104 I C 2.773 179.001 176.117 0.184 0.000 1.133 104 I CA 1.551 63.020 61.300 0.282 0.000 1.413 104 I CB -0.567 37.628 38.000 0.326 0.000 1.073 104 I HN 0.278 nan 8.210 nan 0.000 0.424 105 S N 1.070 116.839 115.700 0.116 0.000 2.356 105 S HA -0.200 4.271 4.470 0.002 0.000 0.223 105 S C 2.033 176.633 174.600 -0.000 0.000 1.032 105 S CA 1.463 59.713 58.200 0.083 0.000 1.005 105 S CB -0.334 62.921 63.200 0.092 0.000 0.867 105 S HN 0.349 nan 8.310 nan 0.000 0.449 106 L N 1.981 123.126 121.223 -0.131 0.000 1.970 106 L HA -0.064 4.277 4.340 0.002 0.000 0.212 106 L C 2.137 178.892 176.870 -0.191 0.000 1.071 106 L CA 1.858 56.553 54.840 -0.241 0.000 0.751 106 L CB -0.759 40.941 42.059 -0.598 0.000 0.889 106 L HN 0.310 nan 8.230 nan 0.000 0.432 107 I N -0.756 119.604 120.570 -0.349 0.000 2.118 107 I HA -0.347 3.825 4.170 0.002 0.000 0.241 107 I C 2.435 178.289 176.117 -0.438 0.000 1.070 107 I CA 2.001 63.026 61.300 -0.458 0.000 1.327 107 I CB -1.406 36.125 38.000 -0.782 0.000 1.034 107 I HN 0.357 nan 8.210 nan 0.000 0.405 108 Y N -0.266 119.969 120.300 -0.108 0.000 2.497 108 Y HA 0.037 4.588 4.550 0.002 0.000 0.265 108 Y C 2.535 178.410 175.900 -0.042 0.000 1.111 108 Y CA 0.525 58.581 58.100 -0.073 0.000 1.288 108 Y CB -0.392 38.030 38.460 -0.063 0.000 1.082 108 Y HN 0.037 nan 8.280 nan 0.000 0.536 109 T N 0.004 114.612 114.554 0.091 0.000 2.904 109 T HA 0.002 4.353 4.350 0.002 0.000 0.243 109 T C 0.446 175.165 174.700 0.032 0.000 1.024 109 T CA 0.963 63.098 62.100 0.059 0.000 1.158 109 T CB -0.221 68.677 68.868 0.051 0.000 0.867 109 T HN 0.510 nan 8.240 nan 0.000 0.429 110 N N -0.237 118.472 118.700 0.014 0.000 2.732 110 N HA 0.189 4.930 4.740 0.002 0.000 0.235 110 N C 0.092 175.591 175.510 -0.017 0.000 1.466 110 N CA -0.380 52.674 53.050 0.006 0.000 0.751 110 N CB -0.009 38.477 38.487 -0.001 0.000 1.317 110 N HN 0.078 nan 8.380 nan 0.000 0.525 111 Y N 1.690 121.915 120.300 -0.125 0.000 2.089 111 Y HA -0.171 4.380 4.550 0.002 0.000 0.282 111 Y C 1.827 177.661 175.900 -0.109 0.000 1.139 111 Y CA 1.962 59.965 58.100 -0.163 0.000 1.123 111 Y CB 0.182 38.522 38.460 -0.200 0.000 0.980 111 Y HN 0.365 nan 8.280 nan 0.000 0.493 112 E N 0.405 120.597 120.200 -0.013 0.000 2.038 112 E HA -0.212 4.139 4.350 0.002 0.000 0.195 112 E C 2.354 178.882 176.600 -0.120 0.000 1.000 112 E CA 1.740 58.098 56.400 -0.069 0.000 0.803 112 E CB -0.794 28.921 29.700 0.025 0.000 0.750 112 E HN 0.556 nan 8.360 nan 0.000 0.448 113 A N 0.198 122.974 122.820 -0.074 0.000 1.872 113 A HA 0.038 4.359 4.320 0.002 0.000 0.214 113 A C 2.386 179.927 177.584 -0.071 0.000 1.187 113 A CA 1.596 53.598 52.037 -0.058 0.000 0.614 113 A CB -0.931 18.053 19.000 -0.027 0.000 0.826 113 A HN 0.338 nan 8.150 nan 0.000 0.442 114 G N -0.783 107.965 108.800 -0.086 0.000 2.623 114 G HA2 -0.069 3.892 3.960 0.002 0.000 0.214 114 G HA3 -0.069 3.892 3.960 0.002 0.000 0.214 114 G C 1.438 176.291 174.900 -0.079 0.000 1.138 114 G CA 0.830 45.895 45.100 -0.058 0.000 0.794 114 G HN 0.558 nan 8.290 nan 0.000 0.535 115 K N 0.791 121.053 120.400 -0.231 0.000 2.074 115 K HA -0.176 4.145 4.320 0.002 0.000 0.209 115 K C 1.805 178.368 176.600 -0.062 0.000 1.048 115 K CA 1.814 57.941 56.287 -0.266 0.000 0.926 115 K CB -0.122 32.038 32.500 -0.567 0.000 0.713 115 K HN 0.162 nan 8.250 nan 0.000 0.444 116 D N 0.914 121.277 120.400 -0.061 0.000 2.084 116 D HA -0.166 4.475 4.640 0.002 0.000 0.194 116 D C 1.640 177.958 176.300 0.029 0.000 0.990 116 D CA 1.266 55.259 54.000 -0.011 0.000 0.826 116 D CB -0.301 40.486 40.800 -0.022 0.000 0.971 116 D HN 0.331 nan 8.370 nan 0.000 0.453 117 D N -0.065 120.356 120.400 0.034 0.000 2.097 117 D HA -0.165 4.476 4.640 0.002 0.000 0.195 117 D C 2.034 178.377 176.300 0.071 0.000 0.989 117 D CA 0.606 54.633 54.000 0.043 0.000 0.827 117 D CB -0.553 40.270 40.800 0.040 0.000 0.966 117 D HN 0.267 nan 8.370 nan 0.000 0.456 118 Y N 2.025 122.319 120.300 -0.009 0.000 2.114 118 Y HA -0.285 4.266 4.550 0.002 0.000 0.282 118 Y C 2.318 178.248 175.900 0.050 0.000 1.165 118 Y CA 1.397 59.510 58.100 0.021 0.000 1.148 118 Y CB -0.334 38.126 38.460 -0.000 0.000 0.972 118 Y HN -0.215 nan 8.280 nan 0.000 0.504 119 V N 0.579 120.608 119.914 0.192 0.000 2.515 119 V HA -0.292 3.829 4.120 0.002 0.000 0.250 119 V C 2.116 178.237 176.094 0.046 0.000 1.058 119 V CA 2.170 64.549 62.300 0.132 0.000 1.064 119 V CB -0.557 31.344 31.823 0.130 0.000 0.675 119 V HN 0.381 nan 8.190 nan 0.000 0.461 120 K N 0.774 121.189 120.400 0.025 0.000 2.057 120 K HA -0.055 4.267 4.320 0.002 0.000 0.206 120 K C 2.115 178.707 176.600 -0.012 0.000 1.050 120 K CA 1.526 57.819 56.287 0.010 0.000 0.935 120 K CB -0.350 32.155 32.500 0.008 0.000 0.715 120 K HN 0.459 nan 8.250 nan 0.000 0.439 121 A N 1.262 124.049 122.820 -0.054 0.000 2.208 121 A HA 0.036 4.357 4.320 0.002 0.000 0.209 121 A C 1.895 179.408 177.584 -0.119 0.000 1.161 121 A CA 0.285 52.272 52.037 -0.084 0.000 0.782 121 A CB -0.403 18.532 19.000 -0.109 0.000 0.816 121 A HN 0.194 nan 8.150 nan 0.000 0.477 122 L N 0.554 121.703 121.223 -0.123 0.000 2.013 122 L HA -0.125 4.216 4.340 0.002 0.000 0.212 122 L C -0.250 176.623 176.870 0.005 0.000 1.073 122 L CA 2.100 56.884 54.840 -0.094 0.000 0.753 122 L CB -0.949 41.125 42.059 0.025 0.000 0.890 122 L HN 0.293 nan 8.230 nan 0.000 0.432 123 P HA -0.147 nan 4.420 nan 0.000 0.216 123 P C 1.457 178.859 177.300 0.170 0.000 1.150 123 P CA 1.979 65.236 63.100 0.261 0.000 0.837 123 P CB -0.255 31.589 31.700 0.240 0.000 0.786 124 G N -0.110 108.725 108.800 0.057 0.000 2.443 124 G HA2 -0.194 3.767 3.960 0.002 0.000 0.219 124 G HA3 -0.194 3.767 3.960 0.002 0.000 0.219 124 G C 1.657 176.521 174.900 -0.059 0.000 1.131 124 G CA 0.344 45.448 45.100 0.007 0.000 0.775 124 G HN 0.225 nan 8.290 nan 0.000 0.547 125 Q N -0.274 119.481 119.800 -0.076 0.000 2.245 125 Q HA 0.196 4.537 4.340 0.002 0.000 0.201 125 Q C 2.523 178.462 176.000 -0.101 0.000 0.955 125 Q CA 0.462 56.208 55.803 -0.095 0.000 0.870 125 Q CB 0.088 28.766 28.738 -0.100 0.000 0.945 125 Q HN 0.500 nan 8.270 nan 0.000 0.461 126 L N -0.158 120.970 121.223 -0.158 0.000 2.354 126 L HA 0.048 4.389 4.340 0.002 0.000 0.212 126 L C 2.369 178.946 176.870 -0.488 0.000 1.091 126 L CA 0.212 54.899 54.840 -0.256 0.000 0.828 126 L CB -0.201 41.567 42.059 -0.485 0.000 0.973 126 L HN 0.086 nan 8.230 nan 0.000 0.461 127 K N 1.055 121.198 120.400 -0.428 0.000 2.089 127 K HA -0.212 4.109 4.320 0.002 0.000 0.210 127 K C -0.525 175.917 176.600 -0.264 0.000 1.048 127 K CA 1.846 57.980 56.287 -0.255 0.000 0.926 127 K CB -0.748 31.756 32.500 0.007 0.000 0.714 127 K HN 0.153 nan 8.250 nan 0.000 0.448 128 P HA -0.161 nan 4.420 nan 0.000 0.216 128 P C 0.774 177.777 177.300 -0.495 0.000 1.153 128 P CA 1.410 64.220 63.100 -0.483 0.000 0.858 128 P CB -0.039 31.239 31.700 -0.704 0.000 0.789 129 F N -0.528 119.295 119.950 -0.212 0.000 2.259 129 F HA -0.067 4.461 4.527 0.002 0.000 0.298 129 F C 2.438 178.101 175.800 -0.229 0.000 1.088 129 F CA 0.991 58.856 58.000 -0.225 0.000 1.358 129 F CB -1.255 37.594 39.000 -0.252 0.000 1.040 129 F HN -0.057 nan 8.300 nan 0.000 0.505 130 E N 0.418 120.561 120.200 -0.096 0.000 2.077 130 E HA -0.150 4.201 4.350 0.002 0.000 0.193 130 E C 2.059 178.637 176.600 -0.037 0.000 0.989 130 E CA 2.054 58.422 56.400 -0.054 0.000 0.800 130 E CB -0.538 29.174 29.700 0.021 0.000 0.746 130 E HN 0.221 nan 8.360 nan 0.000 0.452 131 T N 0.942 115.458 114.554 -0.064 0.000 2.708 131 T HA -0.122 4.229 4.350 0.002 0.000 0.266 131 T C 1.814 176.475 174.700 -0.064 0.000 1.037 131 T CA 1.459 63.524 62.100 -0.057 0.000 1.146 131 T CB -0.306 68.513 68.868 -0.082 0.000 0.865 131 T HN 0.131 nan 8.240 nan 0.000 0.435 132 L N 0.188 121.360 121.223 -0.086 0.000 2.042 132 L HA -0.094 4.247 4.340 0.002 0.000 0.210 132 L C 2.451 179.281 176.870 -0.066 0.000 1.076 132 L CA 0.708 55.506 54.840 -0.071 0.000 0.749 132 L CB -0.559 41.463 42.059 -0.062 0.000 0.893 132 L HN 0.204 nan 8.230 nan 0.000 0.432 133 L N 0.076 121.247 121.223 -0.087 0.000 2.017 133 L HA -0.208 4.133 4.340 0.002 0.000 0.208 133 L C 2.923 179.760 176.870 -0.054 0.000 1.073 133 L CA 2.227 57.006 54.840 -0.102 0.000 0.745 133 L CB -0.904 41.068 42.059 -0.145 0.000 0.894 133 L HN 0.405 nan 8.230 nan 0.000 0.432 134 S N -1.572 114.107 115.700 -0.035 0.000 2.469 134 S HA -0.214 4.258 4.470 0.002 0.000 0.238 134 S C 1.579 176.168 174.600 -0.018 0.000 0.998 134 S CA 0.965 59.154 58.200 -0.018 0.000 0.957 134 S CB -0.465 62.731 63.200 -0.006 0.000 0.764 134 S HN 0.652 nan 8.310 nan 0.000 0.514 135 Q N 0.705 120.490 119.800 -0.025 0.000 2.319 135 Q HA 0.277 4.618 4.340 0.002 0.000 0.202 135 Q C -0.156 175.835 176.000 -0.016 0.000 0.896 135 Q CA -0.057 55.734 55.803 -0.020 0.000 0.942 135 Q CB 0.002 28.725 28.738 -0.025 0.000 1.083 135 Q HN 0.546 nan 8.270 nan 0.000 0.510 136 N N 0.897 119.587 118.700 -0.017 0.000 2.696 136 N HA 0.070 4.811 4.740 0.002 0.000 0.246 136 N C -1.089 174.419 175.510 -0.004 0.000 1.057 136 N CA -0.109 52.937 53.050 -0.007 0.000 0.867 136 N CB 0.318 38.802 38.487 -0.005 0.000 1.141 136 N HN -0.001 nan 8.380 nan 0.000 0.517 137 Q N 1.924 121.724 119.800 -0.000 0.000 2.475 137 Q HA -0.195 4.147 4.340 0.002 0.000 0.280 137 Q C 0.699 176.694 176.000 -0.007 0.000 1.234 137 Q CA 0.858 56.660 55.803 -0.001 0.000 0.873 137 Q CB -1.685 27.056 28.738 0.005 0.000 1.256 137 Q HN 0.987 nan 8.270 nan 0.000 0.475 138 G N -1.609 107.186 108.800 -0.008 0.000 2.187 138 G HA2 -0.201 3.760 3.960 0.002 0.000 0.261 138 G HA3 -0.201 3.760 3.960 0.002 0.000 0.261 138 G C 0.724 175.617 174.900 -0.011 0.000 1.000 138 G CA 0.799 45.894 45.100 -0.008 0.000 0.718 138 G HN 1.647 nan 8.290 nan 0.000 0.519 139 G N -1.059 107.728 108.800 -0.020 0.000 2.160 139 G HA2 -0.281 3.680 3.960 0.002 0.000 0.251 139 G HA3 -0.281 3.680 3.960 0.002 0.000 0.251 139 G C 1.078 175.967 174.900 -0.019 0.000 1.008 139 G CA 1.271 46.353 45.100 -0.030 0.000 0.724 139 G HN 0.766 nan 8.290 nan 0.000 0.514 140 K N -0.172 120.212 120.400 -0.027 0.000 2.365 140 K HA 0.057 4.378 4.320 0.002 0.000 0.197 140 K C 2.237 178.775 176.600 -0.103 0.000 1.042 140 K CA 1.713 57.974 56.287 -0.044 0.000 0.987 140 K CB -0.074 32.405 32.500 -0.035 0.000 0.779 140 K HN 0.747 nan 8.250 nan 0.000 0.484 141 T N -2.102 112.378 114.554 -0.122 0.000 2.435 141 T HA 0.321 4.672 4.350 0.002 0.000 0.177 141 T C 0.614 175.033 174.700 -0.468 0.000 0.716 141 T CA -0.365 61.546 62.100 -0.315 0.000 1.523 141 T CB -0.167 68.630 68.868 -0.118 0.000 2.878 141 T HN -0.128 nan 8.240 nan 0.000 0.405 142 F N -0.549 119.460 119.950 0.099 0.000 2.585 142 F HA 0.640 5.168 4.527 0.001 0.000 0.350 142 F C 1.324 177.152 175.800 0.047 0.000 1.074 142 F CA -1.441 56.650 58.000 0.152 0.000 1.032 142 F CB 0.667 39.714 39.000 0.079 0.000 1.330 142 F HN 0.168 nan 8.300 nan 0.000 0.495 143 I N 0.446 121.150 120.570 0.224 0.000 2.394 143 I HA -0.005 4.167 4.170 0.002 0.000 0.251 143 I C 0.018 176.139 176.117 0.006 0.000 1.136 143 I CA 1.339 62.622 61.300 -0.028 0.000 1.425 143 I CB -0.018 37.938 38.000 -0.074 0.000 1.079 143 I HN 0.081 nan 8.210 nan 0.000 0.425 144 V N 0.954 120.900 119.914 0.054 0.000 2.569 144 V HA 0.707 4.828 4.120 0.002 0.000 0.301 144 V C 0.295 176.427 176.094 0.062 0.000 1.044 144 V CA -0.312 62.003 62.300 0.025 0.000 0.874 144 V CB 0.579 32.387 31.823 -0.024 0.000 1.002 144 V HN 0.599 nan 8.190 nan 0.000 0.424 145 G N 5.091 113.928 108.800 0.062 0.000 2.645 145 G HA2 -0.192 3.769 3.960 0.002 0.000 0.246 145 G HA3 -0.192 3.769 3.960 0.002 0.000 0.246 145 G C 0.003 174.995 174.900 0.153 0.000 1.322 145 G CA 0.422 45.568 45.100 0.076 0.000 0.898 145 G HN 1.182 nan 8.290 nan 0.000 0.573 146 D N -0.220 120.274 120.400 0.156 0.000 2.424 146 D HA 0.285 4.926 4.640 0.002 0.000 0.220 146 D C 0.857 177.373 176.300 0.360 0.000 1.150 146 D CA 0.846 55.000 54.000 0.257 0.000 0.831 146 D CB 0.024 40.913 40.800 0.147 0.000 0.981 146 D HN 1.010 nan 8.370 nan 0.000 0.500 147 Q N -0.786 119.099 119.800 0.141 0.000 2.423 147 Q HA 0.705 5.047 4.340 0.002 0.000 0.278 147 Q C -1.026 174.469 176.000 -0.842 0.000 1.097 147 Q CA -1.499 54.138 55.803 -0.276 0.000 0.809 147 Q CB 1.795 30.444 28.738 -0.149 0.000 1.391 147 Q HN -0.031 nan 8.270 nan 0.000 0.428 148 A N 1.491 123.488 122.820 -1.371 0.000 2.445 148 A HA 0.502 4.823 4.320 0.002 0.000 0.242 148 A C -0.017 177.295 177.584 -0.453 0.000 1.075 148 A CA 0.382 51.768 52.037 -1.085 0.000 0.777 148 A CB 0.120 18.640 19.000 -0.800 0.000 1.013 148 A HN 0.872 nan 8.150 nan 0.000 0.493 149 S N 0.651 116.158 115.700 -0.321 0.000 2.627 149 S HA 0.578 5.049 4.470 0.002 0.000 0.283 149 S C 0.419 174.857 174.600 -0.270 0.000 1.127 149 S CA -0.059 57.977 58.200 -0.273 0.000 0.863 149 S CB 0.718 63.711 63.200 -0.344 0.000 1.121 149 S HN 1.368 nan 8.310 nan 0.000 0.479 150 F N 0.158 119.972 119.950 -0.227 0.000 2.333 150 F HA 0.249 4.777 4.527 0.002 0.000 0.300 150 F C 2.088 177.778 175.800 -0.183 0.000 1.083 150 F CA 0.594 58.455 58.000 -0.231 0.000 1.395 150 F CB -0.986 37.834 39.000 -0.300 0.000 1.056 150 F HN 0.656 nan 8.300 nan 0.000 0.529 151 A N 0.712 123.049 122.820 -0.805 0.000 2.015 151 A HA -0.144 4.177 4.320 0.002 0.000 0.219 151 A C 2.028 179.505 177.584 -0.179 0.000 1.163 151 A CA 1.672 53.420 52.037 -0.481 0.000 0.646 151 A CB -0.872 17.804 19.000 -0.541 0.000 0.806 151 A HN 0.451 nan 8.150 nan 0.000 0.448 152 D N 0.282 120.615 120.400 -0.112 0.000 2.097 152 D HA -0.093 4.548 4.640 0.002 0.000 0.195 152 D C 2.309 178.621 176.300 0.021 0.000 0.989 152 D CA 1.523 55.565 54.000 0.070 0.000 0.827 152 D CB -0.330 40.548 40.800 0.129 0.000 0.966 152 D HN 0.420 nan 8.370 nan 0.000 0.456 153 A N 1.263 124.063 122.820 -0.033 0.000 1.883 153 A HA -0.238 4.084 4.320 0.002 0.000 0.217 153 A C 2.063 179.626 177.584 -0.035 0.000 1.186 153 A CA 1.800 53.813 52.037 -0.041 0.000 0.624 153 A CB -0.637 18.326 19.000 -0.063 0.000 0.822 153 A HN 0.136 nan 8.150 nan 0.000 0.444 154 N N -0.403 118.277 118.700 -0.034 0.000 2.142 154 N HA -0.110 4.631 4.740 0.002 0.000 0.186 154 N C 1.578 177.039 175.510 -0.081 0.000 1.023 154 N CA 1.458 54.483 53.050 -0.042 0.000 0.852 154 N CB -0.405 38.075 38.487 -0.013 0.000 0.998 154 N HN 0.334 nan 8.380 nan 0.000 0.424 155 L N 0.332 121.493 121.223 -0.104 0.000 2.046 155 L HA 0.002 4.343 4.340 0.002 0.000 0.208 155 L C 2.064 178.887 176.870 -0.079 0.000 1.077 155 L CA 1.316 56.045 54.840 -0.185 0.000 0.747 155 L CB -1.096 40.854 42.059 -0.182 0.000 0.896 155 L HN 0.252 nan 8.230 nan 0.000 0.432 156 L N -0.086 121.143 121.223 0.010 0.000 2.012 156 L HA -0.246 4.095 4.340 0.002 0.000 0.210 156 L C 2.163 179.026 176.870 -0.012 0.000 1.073 156 L CA 2.386 57.224 54.840 -0.004 0.000 0.748 156 L CB -1.045 40.974 42.059 -0.066 0.000 0.891 156 L HN 0.527 nan 8.230 nan 0.000 0.431 157 D N -1.143 119.249 120.400 -0.013 0.000 2.117 157 D HA -0.245 4.397 4.640 0.002 0.000 0.197 157 D C 2.172 178.464 176.300 -0.014 0.000 0.987 157 D CA 1.419 55.425 54.000 0.010 0.000 0.829 157 D CB -0.161 40.648 40.800 0.014 0.000 0.961 157 D HN 0.316 nan 8.370 nan 0.000 0.460 158 L N 0.140 121.332 121.223 -0.052 0.000 2.012 158 L HA -0.127 4.214 4.340 0.002 0.000 0.210 158 L C 2.153 179.058 176.870 0.058 0.000 1.073 158 L CA 1.552 56.369 54.840 -0.039 0.000 0.748 158 L CB -0.459 41.507 42.059 -0.156 0.000 0.891 158 L HN 0.202 nan 8.230 nan 0.000 0.431 159 L N -1.489 119.724 121.223 -0.016 0.000 2.017 159 L HA -0.238 4.103 4.340 0.002 0.000 0.208 159 L C 2.513 179.439 176.870 0.093 0.000 1.073 159 L CA 1.286 56.145 54.840 0.031 0.000 0.745 159 L CB -0.646 41.424 42.059 0.019 0.000 0.894 159 L HN 0.290 nan 8.230 nan 0.000 0.432 160 L N 0.232 121.495 121.223 0.066 0.000 2.042 160 L HA -0.233 4.108 4.340 0.002 0.000 0.210 160 L C 2.558 179.476 176.870 0.080 0.000 1.076 160 L CA 1.599 56.486 54.840 0.077 0.000 0.749 160 L CB -0.555 41.554 42.059 0.084 0.000 0.893 160 L HN 0.372 nan 8.230 nan 0.000 0.432 161 I N -3.781 116.812 120.570 0.038 0.000 2.676 161 I HA -0.195 3.976 4.170 0.002 0.000 0.259 161 I C 2.056 178.172 176.117 -0.002 0.000 1.194 161 I CA 1.308 62.591 61.300 -0.028 0.000 1.473 161 I CB -0.544 37.315 38.000 -0.235 0.000 1.096 161 I HN 0.185 nan 8.210 nan 0.000 0.443 162 H N 1.233 120.334 119.070 0.052 0.000 2.512 162 H HA 0.092 4.649 4.556 0.002 0.000 0.279 162 H C 1.935 177.349 175.328 0.144 0.000 0.999 162 H CA 1.082 57.221 56.048 0.152 0.000 1.283 162 H CB 0.167 30.012 29.762 0.139 0.000 1.421 162 H HN 0.441 nan 8.280 nan 0.000 0.554 163 E N -0.141 120.179 120.200 0.199 0.000 2.208 163 E HA -0.090 4.261 4.350 0.002 0.000 0.193 163 E C 1.892 178.565 176.600 0.121 0.000 0.988 163 E CA 0.783 57.273 56.400 0.150 0.000 0.828 163 E CB 0.261 30.031 29.700 0.117 0.000 0.763 163 E HN 0.241 nan 8.360 nan 0.000 0.478 164 V N 1.264 121.243 119.914 0.108 0.000 2.379 164 V HA -0.211 3.911 4.120 0.002 0.000 0.245 164 V C 2.241 178.396 176.094 0.101 0.000 1.044 164 V CA 1.113 63.465 62.300 0.086 0.000 1.036 164 V CB -0.258 31.605 31.823 0.067 0.000 0.664 164 V HN 0.209 nan 8.190 nan 0.000 0.453 165 L N 0.514 121.813 121.223 0.127 0.000 2.017 165 L HA 0.124 4.465 4.340 0.002 0.000 0.208 165 L C 1.228 178.184 176.870 0.142 0.000 1.073 165 L CA 2.168 57.093 54.840 0.142 0.000 0.745 165 L CB -0.344 41.806 42.059 0.151 0.000 0.894 165 L HN 0.250 nan 8.230 nan 0.000 0.432 166 A N -0.570 122.348 122.820 0.163 0.000 2.815 166 A HA 0.598 4.919 4.320 0.002 0.000 0.318 166 A C -2.547 175.117 177.584 0.133 0.000 1.186 166 A CA -1.216 50.909 52.037 0.147 0.000 0.754 166 A CB -0.151 18.958 19.000 0.181 0.000 1.151 166 A HN 0.078 nan 8.150 nan 0.000 0.452 167 P HA 0.200 nan 4.420 nan 0.000 0.263 167 P C 1.258 178.610 177.300 0.086 0.000 1.175 167 P CA 2.315 65.468 63.100 0.088 0.000 0.761 167 P CB 0.664 32.405 31.700 0.067 0.000 0.794 168 G N 2.425 111.278 108.800 0.087 0.000 2.184 168 G HA2 -0.384 3.578 3.960 0.002 0.000 0.264 168 G HA3 -0.384 3.578 3.960 0.002 0.000 0.264 168 G C 1.126 176.087 174.900 0.103 0.000 0.975 168 G CA 0.266 45.414 45.100 0.080 0.000 0.642 168 G HN 0.740 nan 8.290 nan 0.000 0.536 169 C N -1.181 118.201 119.300 0.137 0.000 2.421 169 C HA 0.395 4.856 4.460 0.002 0.000 0.296 169 C C 2.229 177.370 174.990 0.252 0.000 1.470 169 C CA 1.078 60.205 59.018 0.182 0.000 1.779 169 C CB -0.892 26.975 27.740 0.211 0.000 1.715 169 C HN 0.300 nan 8.230 nan 0.000 0.564 170 L N 0.729 122.080 121.223 0.215 0.000 2.616 170 L HA 0.214 4.556 4.340 0.002 0.000 0.229 170 L C 1.892 178.876 176.870 0.189 0.000 1.110 170 L CA 1.107 56.111 54.840 0.273 0.000 0.884 170 L CB -0.584 41.592 42.059 0.194 0.000 1.115 170 L HN 0.192 nan 8.230 nan 0.000 0.481 171 D N 0.391 120.848 120.400 0.095 0.000 2.182 171 D HA -0.144 4.498 4.640 0.002 0.000 0.201 171 D C 2.018 178.287 176.300 -0.051 0.000 0.986 171 D CA 1.406 55.422 54.000 0.027 0.000 0.847 171 D CB 0.179 40.986 40.800 0.011 0.000 0.942 171 D HN 0.316 nan 8.370 nan 0.000 0.467 172 A N -0.364 122.355 122.820 -0.168 0.000 2.235 172 A HA 0.036 4.357 4.320 0.002 0.000 0.208 172 A C 0.198 177.393 177.584 -0.648 0.000 1.172 172 A CA 0.102 51.874 52.037 -0.441 0.000 0.786 172 A CB -0.256 18.363 19.000 -0.636 0.000 0.804 172 A HN 0.045 nan 8.150 nan 0.000 0.479 173 F N -0.788 119.174 119.950 0.020 0.000 2.451 173 F HA 0.366 4.895 4.527 0.002 0.000 0.367 173 F C -1.966 173.847 175.800 0.022 0.000 1.100 173 F CA -2.417 55.595 58.000 0.019 0.000 1.171 173 F CB 1.372 40.388 39.000 0.027 0.000 1.405 173 F HN -0.030 nan 8.300 nan 0.000 0.482 174 P HA -0.222 nan 4.420 nan 0.000 0.215 174 P C 1.893 179.253 177.300 0.100 0.000 1.163 174 P CA 1.734 64.885 63.100 0.085 0.000 0.894 174 P CB 0.324 32.053 31.700 0.048 0.000 0.791 175 L N -2.115 119.169 121.223 0.102 0.000 2.046 175 L HA -0.169 4.172 4.340 0.002 0.000 0.208 175 L C 2.363 179.294 176.870 0.101 0.000 1.077 175 L CA 1.086 55.971 54.840 0.076 0.000 0.747 175 L CB -1.130 40.950 42.059 0.036 0.000 0.896 175 L HN -0.011 nan 8.230 nan 0.000 0.432 176 L N -0.247 121.046 121.223 0.116 0.000 2.017 176 L HA -0.183 4.158 4.340 0.002 0.000 0.208 176 L C 2.760 179.744 176.870 0.191 0.000 1.073 176 L CA 1.633 56.551 54.840 0.130 0.000 0.745 176 L CB -1.044 41.068 42.059 0.090 0.000 0.894 176 L HN 0.141 nan 8.230 nan 0.000 0.432 177 S N -0.494 115.302 115.700 0.162 0.000 2.353 177 S HA -0.204 4.267 4.470 0.002 0.000 0.222 177 S C 2.102 176.762 174.600 0.100 0.000 1.035 177 S CA 1.251 59.525 58.200 0.124 0.000 1.025 177 S CB -0.491 62.772 63.200 0.105 0.000 0.902 177 S HN 0.537 nan 8.310 nan 0.000 0.440 178 A N 0.384 123.262 122.820 0.096 0.000 1.972 178 A HA -0.106 4.215 4.320 0.002 0.000 0.219 178 A C 1.954 179.586 177.584 0.079 0.000 1.169 178 A CA 1.552 53.629 52.037 0.067 0.000 0.635 178 A CB -0.891 18.141 19.000 0.054 0.000 0.810 178 A HN 0.604 nan 8.150 nan 0.000 0.446 179 Y N 0.617 120.903 120.300 -0.023 0.000 2.145 179 Y HA -0.179 4.373 4.550 0.002 0.000 0.286 179 Y C 2.272 178.151 175.900 -0.036 0.000 1.145 179 Y CA 1.960 60.032 58.100 -0.045 0.000 1.148 179 Y CB -0.426 38.013 38.460 -0.035 0.000 0.981 179 Y HN 0.057 nan 8.280 nan 0.000 0.507 180 V N 0.219 120.125 119.914 -0.012 0.000 2.295 180 V HA -0.260 3.861 4.120 0.002 0.000 0.246 180 V C 2.621 178.650 176.094 -0.109 0.000 1.049 180 V CA 2.026 64.260 62.300 -0.110 0.000 1.024 180 V CB -1.554 30.278 31.823 0.015 0.000 0.648 180 V HN 0.629 nan 8.190 nan 0.000 0.447 181 G N -0.668 108.103 108.800 -0.048 0.000 2.422 181 G HA2 -0.281 3.680 3.960 0.002 0.000 0.218 181 G HA3 -0.281 3.680 3.960 0.002 0.000 0.218 181 G C 1.718 176.575 174.900 -0.071 0.000 1.146 181 G CA 0.913 45.987 45.100 -0.043 0.000 0.769 181 G HN 0.433 nan 8.290 nan 0.000 0.547 182 R N -0.691 119.752 120.500 -0.095 0.000 2.062 182 R HA 0.022 4.363 4.340 0.002 0.000 0.231 182 R C 2.458 178.672 176.300 -0.143 0.000 1.136 182 R CA 1.020 57.052 56.100 -0.113 0.000 0.948 182 R CB -0.362 29.862 30.300 -0.128 0.000 0.845 182 R HN 0.283 nan 8.270 nan 0.000 0.430 183 L N 0.446 121.531 121.223 -0.230 0.000 2.046 183 L HA -0.091 4.250 4.340 0.002 0.000 0.208 183 L C 2.306 179.103 176.870 -0.122 0.000 1.077 183 L CA 1.666 56.383 54.840 -0.205 0.000 0.747 183 L CB -0.587 41.256 42.059 -0.361 0.000 0.896 183 L HN 0.117 nan 8.230 nan 0.000 0.432 184 S N -0.743 114.884 115.700 -0.121 0.000 2.469 184 S HA -0.106 4.366 4.470 0.002 0.000 0.238 184 S C 1.995 176.564 174.600 -0.052 0.000 0.998 184 S CA 0.894 59.047 58.200 -0.079 0.000 0.957 184 S CB -0.295 62.865 63.200 -0.067 0.000 0.764 184 S HN 0.495 nan 8.310 nan 0.000 0.514 185 A N 1.234 124.023 122.820 -0.051 0.000 2.123 185 A HA 0.141 4.463 4.320 0.002 0.000 0.214 185 A C 0.955 178.528 177.584 -0.018 0.000 1.152 185 A CA -0.047 51.971 52.037 -0.031 0.000 0.728 185 A CB -0.107 18.873 19.000 -0.032 0.000 0.814 185 A HN 0.364 nan 8.150 nan 0.000 0.464 186 R N 0.623 121.112 120.500 -0.018 0.000 2.486 186 R HA 0.085 4.426 4.340 0.002 0.000 0.303 186 R C -1.793 174.513 176.300 0.011 0.000 0.958 186 R CA -0.925 55.177 56.100 0.003 0.000 1.077 186 R CB -0.079 30.230 30.300 0.015 0.000 0.921 186 R HN 0.190 nan 8.270 nan 0.000 0.406 187 P HA -0.322 nan 4.420 nan 0.000 0.216 187 P C 0.487 177.808 177.300 0.035 0.000 1.151 187 P CA 1.690 64.804 63.100 0.022 0.000 0.953 187 P CB 0.176 31.889 31.700 0.022 0.000 0.789 188 K N -0.983 119.442 120.400 0.041 0.000 2.097 188 K HA -0.118 4.204 4.320 0.002 0.000 0.206 188 K C 2.238 178.891 176.600 0.088 0.000 1.049 188 K CA 1.069 57.393 56.287 0.061 0.000 0.933 188 K CB -0.810 31.720 32.500 0.051 0.000 0.717 188 K HN 0.143 nan 8.250 nan 0.000 0.442 189 L N 1.524 122.784 121.223 0.062 0.000 2.056 189 L HA -0.204 4.137 4.340 0.002 0.000 0.207 189 L C 2.652 179.563 176.870 0.067 0.000 1.078 189 L CA 1.405 56.291 54.840 0.077 0.000 0.749 189 L CB -0.230 41.841 42.059 0.021 0.000 0.901 189 L HN 0.189 nan 8.230 nan 0.000 0.433 190 K N 0.017 120.433 120.400 0.026 0.000 2.032 190 K HA -0.230 4.092 4.320 0.002 0.000 0.209 190 K C 1.965 178.571 176.600 0.010 0.000 1.048 190 K CA 1.547 57.833 56.287 -0.000 0.000 0.927 190 K CB -0.159 32.340 32.500 -0.001 0.000 0.712 190 K HN 0.353 nan 8.250 nan 0.000 0.441 191 A N 1.048 123.897 122.820 0.048 0.000 1.865 191 A HA -0.192 4.130 4.320 0.002 0.000 0.217 191 A C 2.047 179.679 177.584 0.081 0.000 1.191 191 A CA 1.615 53.687 52.037 0.059 0.000 0.623 191 A CB -0.984 18.062 19.000 0.077 0.000 0.826 191 A HN 0.559 nan 8.150 nan 0.000 0.444 192 F N 0.716 120.656 119.950 -0.017 0.000 2.095 192 F HA -0.163 4.365 4.527 0.002 0.000 0.298 192 F C 1.914 177.663 175.800 -0.085 0.000 1.104 192 F CA 1.793 59.787 58.000 -0.009 0.000 1.232 192 F CB -0.485 38.526 39.000 0.017 0.000 0.987 192 F HN 0.139 nan 8.300 nan 0.000 0.475 193 L N -0.193 120.819 121.223 -0.352 0.000 2.187 193 L HA -0.187 4.154 4.340 0.002 0.000 0.213 193 L C 2.470 179.176 176.870 -0.273 0.000 1.100 193 L CA 1.135 55.604 54.840 -0.618 0.000 0.765 193 L CB -0.998 40.821 42.059 -0.401 0.000 0.904 193 L HN 0.300 nan 8.230 nan 0.000 0.437 194 A N -0.754 121.983 122.820 -0.138 0.000 2.238 194 A HA 0.068 4.389 4.320 0.002 0.000 0.210 194 A C 1.287 178.851 177.584 -0.034 0.000 1.179 194 A CA 0.300 52.309 52.037 -0.047 0.000 0.827 194 A CB -0.175 18.811 19.000 -0.023 0.000 0.856 194 A HN 0.402 nan 8.150 nan 0.000 0.488 195 S N 0.233 115.890 115.700 -0.072 0.000 2.592 195 S HA 0.290 4.762 4.470 0.002 0.000 0.271 195 S C -1.273 173.313 174.600 -0.023 0.000 1.326 195 S CA -0.686 57.492 58.200 -0.037 0.000 1.024 195 S CB 0.896 64.084 63.200 -0.020 0.000 0.921 195 S HN 0.198 nan 8.310 nan 0.000 0.527 196 P HA -0.150 nan 4.420 nan 0.000 0.222 196 P C 1.165 178.470 177.300 0.007 0.000 1.147 196 P CA 1.117 64.218 63.100 0.001 0.000 0.790 196 P CB 0.064 31.766 31.700 0.004 0.000 0.780 197 E N -1.237 118.975 120.200 0.020 0.000 2.160 197 E HA -0.219 4.133 4.350 0.002 0.000 0.195 197 E C 1.735 178.375 176.600 0.068 0.000 0.991 197 E CA 0.925 57.365 56.400 0.067 0.000 0.810 197 E CB -0.257 29.521 29.700 0.131 0.000 0.742 197 E HN 0.251 nan 8.360 nan 0.000 0.466 198 Y N -0.685 119.491 120.300 -0.206 0.000 2.382 198 Y HA 0.019 4.571 4.550 0.003 0.000 0.292 198 Y C 1.984 177.805 175.900 -0.131 0.000 1.151 198 Y CA 0.665 58.611 58.100 -0.257 0.000 1.198 198 Y CB -0.129 37.959 38.460 -0.621 0.000 1.195 198 Y HN -0.161 nan 8.280 nan 0.000 0.530 199 V N 1.605 121.517 119.914 -0.003 0.000 2.332 199 V HA -0.318 3.803 4.120 0.002 0.000 0.248 199 V C 1.253 177.291 176.094 -0.093 0.000 1.055 199 V CA 2.216 64.486 62.300 -0.049 0.000 1.038 199 V CB -0.694 31.141 31.823 0.020 0.000 0.651 199 V HN 0.463 nan 8.190 nan 0.000 0.450 200 N N -0.041 118.623 118.700 -0.061 0.000 2.434 200 N HA 0.124 4.865 4.740 0.002 0.000 0.196 200 N C -0.121 175.357 175.510 -0.055 0.000 1.183 200 N CA 0.193 53.215 53.050 -0.047 0.000 0.849 200 N CB 0.181 38.656 38.487 -0.020 0.000 0.992 200 N HN 0.296 nan 8.380 nan 0.000 0.460 201 L N 2.245 123.411 121.223 -0.096 0.000 2.307 201 L HA 0.450 4.791 4.340 0.002 0.000 0.284 201 L C -2.059 174.741 176.870 -0.117 0.000 1.023 201 L CA -2.190 52.603 54.840 -0.077 0.000 0.810 201 L CB 1.631 43.656 42.059 -0.057 0.000 1.231 201 L HN -0.064 nan 8.230 nan 0.000 0.423 202 P HA 0.191 nan 4.420 nan 0.000 0.274 202 P C 0.991 178.247 177.300 -0.073 0.000 1.237 202 P CA -0.206 62.845 63.100 -0.080 0.000 0.793 202 P CB 1.239 32.901 31.700 -0.062 0.000 0.977 203 I N -0.226 120.301 120.570 -0.072 0.000 2.202 203 I HA -0.127 4.044 4.170 0.002 0.000 0.242 203 I C 1.238 177.379 176.117 0.041 0.000 1.091 203 I CA 1.426 62.708 61.300 -0.029 0.000 1.368 203 I CB -0.348 37.646 38.000 -0.009 0.000 1.058 203 I HN 0.370 nan 8.210 nan 0.000 0.410 204 N N -0.115 118.589 118.700 0.007 0.000 2.545 204 N HA 0.268 5.009 4.740 0.002 0.000 0.289 204 N C 0.541 176.059 175.510 0.013 0.000 1.279 204 N CA -0.117 52.960 53.050 0.044 0.000 0.824 204 N CB 1.265 39.689 38.487 -0.104 0.000 1.395 204 N HN 0.001 nan 8.380 nan 0.000 0.526 205 G N -0.414 108.449 108.800 0.105 0.000 3.042 205 G HA2 -0.106 3.855 3.960 0.002 0.000 0.212 205 G HA3 -0.106 3.855 3.960 0.002 0.000 0.212 205 G C 0.589 175.489 174.900 0.001 0.000 1.166 205 G CA -0.017 45.097 45.100 0.023 0.000 0.767 205 G HN 0.617 nan 8.290 nan 0.000 0.546 206 N N -0.607 118.059 118.700 -0.058 0.000 2.204 206 N HA 0.205 4.946 4.740 0.002 0.000 0.219 206 N C 1.384 176.785 175.510 -0.182 0.000 1.151 206 N CA 0.104 53.087 53.050 -0.112 0.000 0.867 206 N CB 0.128 38.524 38.487 -0.152 0.000 1.043 206 N HN 0.254 nan 8.380 nan 0.000 0.516 207 G N 0.201 108.896 108.800 -0.176 0.000 2.184 207 G HA2 -0.327 3.635 3.960 0.002 0.000 0.264 207 G HA3 -0.327 3.635 3.960 0.002 0.000 0.264 207 G C -0.268 174.476 174.900 -0.259 0.000 0.975 207 G CA 0.540 45.533 45.100 -0.178 0.000 0.642 207 G HN 0.509 nan 8.290 nan 0.000 0.536 208 K N 0.397 120.565 120.400 -0.386 0.000 2.118 208 K HA 0.662 4.983 4.320 0.002 0.000 0.254 208 K C 0.462 176.772 176.600 -0.483 0.000 0.961 208 K CA -0.295 55.642 56.287 -0.584 0.000 0.876 208 K CB 1.197 33.143 32.500 -0.924 0.000 1.077 208 K HN 0.658 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.535 119.800 -0.442 0.000 2.315 209 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 209 Q CA 0.000 55.696 55.803 -0.178 0.000 1.022 209 Q CB 0.000 28.687 28.738 -0.084 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481