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 1gul_1_D DATA FIRST_RESID 4 DATA SEQUENCE RPKLHYPNGR GRMESVRWVL AAAGVEFDEE FLETKEQLYK LQDGNHLLFQ DATA SEQUENCE QVPMVEIDGM KLVQTRSILH YIADKHNLFG KNLKERTLID MYVEGTLDLL DATA SEQUENCE ELLIMHPFLK PDDQQKEVVN MAQKAIIRYF PVFEKILRGH GQSFLVGNQL DATA SEQUENCE SLADVILLQT ILALEEKIPN ILSAFPFLQE YTVKLSNIPT IKRFLEPGSK DATA SEQUENCE KKPPPDEIYV RTVYNIF 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.355 176.300 0.091 0.000 0.893 4 R CA 0.000 56.146 56.100 0.077 0.000 0.921 4 R CB 0.000 30.331 30.300 0.051 0.000 0.687 5 P HA 0.052 nan 4.420 nan 0.000 0.267 5 P C -1.365 175.991 177.300 0.094 0.000 1.200 5 P CA -0.101 63.061 63.100 0.103 0.000 0.772 5 P CB 0.620 32.374 31.700 0.091 0.000 0.855 6 K N 2.424 122.846 120.400 0.037 0.000 2.413 6 K HA 0.430 4.750 4.320 -0.001 0.000 0.257 6 K C -1.412 175.126 176.600 -0.104 0.000 0.946 6 K CA -0.710 55.552 56.287 -0.041 0.000 0.823 6 K CB 0.591 33.059 32.500 -0.053 0.000 1.109 6 K HN 0.199 nan 8.250 nan 0.000 0.427 7 L N 5.020 126.134 121.223 -0.181 0.000 2.272 7 L HA 0.300 4.640 4.340 -0.001 0.000 0.289 7 L C -0.298 176.399 176.870 -0.289 0.000 1.032 7 L CA -0.249 54.496 54.840 -0.157 0.000 0.810 7 L CB 1.061 43.053 42.059 -0.110 0.000 1.205 7 L HN 0.561 nan 8.230 nan 0.000 0.422 8 H N 4.467 123.587 119.070 0.083 0.000 2.556 8 H HA 0.478 5.033 4.556 -0.001 0.000 0.310 8 H C -1.236 174.301 175.328 0.348 0.000 1.057 8 H CA -0.269 55.866 56.048 0.145 0.000 1.264 8 H CB 1.372 31.195 29.762 0.102 0.000 1.404 8 H HN 0.504 nan 8.280 nan 0.000 0.462 9 Y N 2.430 122.878 120.300 0.247 0.000 2.765 9 Y HA 0.100 4.649 4.550 -0.001 0.000 0.350 9 Y C -2.753 173.389 175.900 0.403 0.000 1.196 9 Y CA -1.787 56.500 58.100 0.312 0.000 1.119 9 Y CB 1.360 39.995 38.460 0.291 0.000 1.368 9 Y HN 0.388 nan 8.280 nan 0.000 0.463 10 P HA 0.065 nan 4.420 nan 0.000 0.271 10 P C -0.863 176.605 177.300 0.280 0.000 1.233 10 P CA 0.101 63.267 63.100 0.110 0.000 0.789 10 P CB 0.463 32.135 31.700 -0.047 0.000 0.951 11 N N 0.666 119.319 118.700 -0.078 0.000 2.663 11 N HA 0.372 5.111 4.740 -0.001 0.000 0.250 11 N C -0.297 175.130 175.510 -0.139 0.000 1.129 11 N CA 0.208 52.894 53.050 -0.606 0.000 0.995 11 N CB -0.932 36.808 38.487 -1.244 0.000 1.324 11 N HN 0.553 nan 8.380 nan 0.000 0.512 12 G N 1.605 110.436 108.800 0.052 0.000 2.441 12 G HA2 0.164 4.123 3.960 -0.001 0.000 0.294 12 G HA3 0.164 4.123 3.960 -0.001 0.000 0.294 12 G C 0.280 175.178 174.900 -0.003 0.000 1.393 12 G CA -0.669 44.309 45.100 -0.203 0.000 0.796 12 G HN 0.334 nan 8.290 nan 0.000 0.494 13 R N -0.321 120.064 120.500 -0.191 0.000 2.078 13 R HA 0.236 4.575 4.340 -0.001 0.000 0.224 13 R C 2.236 178.648 176.300 0.187 0.000 1.149 13 R CA 1.828 57.939 56.100 0.019 0.000 0.916 13 R CB -0.922 29.367 30.300 -0.018 0.000 0.821 13 R HN 1.415 nan 8.270 nan 0.000 0.434 14 G N 0.600 109.567 108.800 0.277 0.000 2.652 14 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.318 14 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.318 14 G C 0.555 175.590 174.900 0.225 0.000 1.295 14 G CA 0.954 46.333 45.100 0.465 0.000 0.999 14 G HN 0.433 nan 8.290 nan 0.000 0.548 15 R N -0.661 119.948 120.500 0.182 0.000 2.246 15 R HA 0.214 4.553 4.340 -0.001 0.000 0.199 15 R C 2.562 178.741 176.300 -0.202 0.000 0.984 15 R CA 1.117 57.213 56.100 -0.006 0.000 1.015 15 R CB -0.152 30.170 30.300 0.036 0.000 0.930 15 R HN 0.426 nan 8.270 nan 0.000 0.475 16 M N 1.198 120.474 119.600 -0.540 0.000 2.394 16 M HA -0.063 4.416 4.480 -0.001 0.000 0.264 16 M C 1.693 177.884 176.300 -0.182 0.000 1.073 16 M CA 1.509 56.496 55.300 -0.521 0.000 1.111 16 M CB 0.088 32.088 32.600 -0.999 0.000 1.401 16 M HN -0.123 nan 8.290 nan 0.000 0.448 17 E N -0.396 119.775 120.200 -0.047 0.000 2.130 17 E HA -0.160 4.190 4.350 -0.001 0.000 0.196 17 E C 1.719 178.456 176.600 0.228 0.000 0.998 17 E CA 1.927 58.411 56.400 0.140 0.000 0.806 17 E CB -0.168 29.660 29.700 0.213 0.000 0.738 17 E HN 0.606 nan 8.360 nan 0.000 0.459 18 S N -0.727 115.034 115.700 0.100 0.000 2.382 18 S HA -0.150 4.319 4.470 -0.001 0.000 0.228 18 S C 2.063 176.684 174.600 0.035 0.000 1.027 18 S CA 1.190 59.433 58.200 0.072 0.000 0.991 18 S CB -0.313 62.868 63.200 -0.031 0.000 0.823 18 S HN 0.146 nan 8.310 nan 0.000 0.469 19 V N 2.340 122.222 119.914 -0.053 0.000 2.343 19 V HA -0.187 3.932 4.120 -0.001 0.000 0.247 19 V C 2.480 178.449 176.094 -0.209 0.000 1.051 19 V CA 1.673 63.892 62.300 -0.135 0.000 1.036 19 V CB -0.715 30.995 31.823 -0.189 0.000 0.654 19 V HN 0.389 nan 8.190 nan 0.000 0.451 20 R N -1.255 119.142 120.500 -0.171 0.000 2.073 20 R HA -0.208 4.132 4.340 -0.001 0.000 0.234 20 R C 2.163 178.271 176.300 -0.320 0.000 1.134 20 R CA 2.162 58.143 56.100 -0.199 0.000 0.952 20 R CB -0.530 29.855 30.300 0.141 0.000 0.850 20 R HN 0.503 nan 8.270 nan 0.000 0.433 21 W N 0.527 121.610 121.300 -0.362 0.000 2.318 21 W HA -0.223 4.436 4.660 -0.001 0.000 0.313 21 W C 2.237 178.485 176.519 -0.451 0.000 1.221 21 W CA 1.258 58.257 57.345 -0.575 0.000 1.266 21 W CB -0.544 28.758 29.460 -0.263 0.000 1.150 21 W HN -0.135 nan 8.180 nan 0.000 0.496 22 V N 0.180 120.073 119.914 -0.035 0.000 2.307 22 V HA -0.299 3.821 4.120 -0.001 0.000 0.245 22 V C 2.144 178.145 176.094 -0.155 0.000 1.045 22 V CA 1.641 63.891 62.300 -0.083 0.000 1.024 22 V CB -1.112 30.663 31.823 -0.079 0.000 0.651 22 V HN 0.166 nan 8.190 nan 0.000 0.449 23 L N 0.132 121.248 121.223 -0.178 0.000 1.990 23 L HA -0.245 4.095 4.340 -0.001 0.000 0.213 23 L C 2.790 179.599 176.870 -0.101 0.000 1.072 23 L CA 1.911 56.666 54.840 -0.141 0.000 0.755 23 L CB -0.862 41.105 42.059 -0.152 0.000 0.889 23 L HN 0.382 nan 8.230 nan 0.000 0.432 24 A N -0.143 122.592 122.820 -0.142 0.000 1.892 24 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 24 A C 2.500 179.965 177.584 -0.198 0.000 1.188 24 A CA 2.132 54.042 52.037 -0.213 0.000 0.631 24 A CB -0.910 17.712 19.000 -0.629 0.000 0.822 24 A HN 0.464 nan 8.150 nan 0.000 0.447 25 A N -0.356 122.331 122.820 -0.222 0.000 1.908 25 A HA 0.157 4.477 4.320 -0.001 0.000 0.218 25 A C 2.354 179.878 177.584 -0.101 0.000 1.181 25 A CA 2.029 54.000 52.037 -0.109 0.000 0.627 25 A CB -0.924 18.054 19.000 -0.037 0.000 0.818 25 A HN 1.219 nan 8.150 nan 0.000 0.445 26 A N -1.713 121.011 122.820 -0.160 0.000 2.239 26 A HA 0.379 4.699 4.320 -0.001 0.000 0.209 26 A C 1.834 179.307 177.584 -0.185 0.000 1.171 26 A CA 1.262 53.163 52.037 -0.227 0.000 0.768 26 A CB -1.134 17.571 19.000 -0.491 0.000 0.790 26 A HN 1.957 nan 8.150 nan 0.000 0.478 27 G N -1.603 107.126 108.800 -0.118 0.000 2.143 27 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.248 27 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.248 27 G C 0.118 174.987 174.900 -0.051 0.000 0.991 27 G CA 0.235 45.295 45.100 -0.066 0.000 0.689 27 G HN 0.820 nan 8.290 nan 0.000 0.522 28 V N 0.628 120.503 119.914 -0.064 0.000 2.432 28 V HA 0.413 4.532 4.120 -0.001 0.000 0.275 28 V C 0.710 176.864 176.094 0.100 0.000 1.043 28 V CA -0.514 61.792 62.300 0.011 0.000 0.925 28 V CB 1.625 33.434 31.823 -0.023 0.000 0.985 28 V HN 0.401 nan 8.190 nan 0.000 0.466 29 E N 3.787 124.019 120.200 0.054 0.000 2.313 29 E HA 0.637 4.986 4.350 -0.001 0.000 0.272 29 E C -1.002 175.647 176.600 0.081 0.000 1.038 29 E CA -0.206 56.170 56.400 -0.039 0.000 0.863 29 E CB 1.393 31.045 29.700 -0.079 0.000 1.060 29 E HN 0.594 nan 8.360 nan 0.000 0.402 30 F N -0.809 119.130 119.950 -0.020 0.000 2.711 30 F HA 0.495 5.022 4.527 -0.001 0.000 0.313 30 F C -1.032 174.742 175.800 -0.043 0.000 1.141 30 F CA -1.225 56.760 58.000 -0.026 0.000 0.941 30 F CB 1.041 40.026 39.000 -0.025 0.000 1.349 30 F HN 0.147 nan 8.300 nan 0.000 0.464 31 D N 0.041 120.586 120.400 0.241 0.000 2.392 31 D HA 0.468 5.107 4.640 -0.001 0.000 0.246 31 D C -1.272 175.080 176.300 0.087 0.000 1.013 31 D CA -0.453 53.590 54.000 0.071 0.000 0.993 31 D CB 2.243 43.025 40.800 -0.031 0.000 1.219 31 D HN 0.663 nan 8.370 nan 0.000 0.538 32 E N 0.212 120.331 120.200 -0.134 0.000 2.272 32 E HA 0.308 4.657 4.350 -0.001 0.000 0.269 32 E C -1.079 175.131 176.600 -0.651 0.000 0.877 32 E CA -0.559 55.614 56.400 -0.378 0.000 0.755 32 E CB 2.805 32.215 29.700 -0.483 0.000 1.192 32 E HN 0.303 nan 8.360 nan 0.000 0.422 33 E N 3.237 123.036 120.200 -0.669 0.000 2.207 33 E HA 0.225 4.574 4.350 -0.001 0.000 0.250 33 E C -1.205 175.196 176.600 -0.332 0.000 0.890 33 E CA -0.547 55.550 56.400 -0.505 0.000 0.749 33 E CB 0.564 30.008 29.700 -0.426 0.000 1.193 33 E HN 0.245 nan 8.360 nan 0.000 0.423 34 F N 3.363 123.330 119.950 0.029 0.000 2.484 34 F HA 0.213 4.740 4.527 -0.001 0.000 0.360 34 F C 0.454 176.277 175.800 0.037 0.000 1.101 34 F CA -0.412 57.621 58.000 0.055 0.000 1.251 34 F CB 0.390 39.423 39.000 0.055 0.000 1.132 34 F HN 0.329 nan 8.300 nan 0.000 0.570 35 L N 3.707 125.092 121.223 0.270 0.000 2.292 35 L HA 0.332 4.672 4.340 -0.001 0.000 0.284 35 L C 0.658 177.538 176.870 0.016 0.000 1.065 35 L CA -0.007 54.880 54.840 0.078 0.000 0.806 35 L CB 1.033 43.066 42.059 -0.043 0.000 1.175 35 L HN 0.700 nan 8.230 nan 0.000 0.431 36 E N 0.329 120.515 120.200 -0.024 0.000 2.453 36 E HA 0.085 4.434 4.350 -0.001 0.000 0.211 36 E C 0.090 176.626 176.600 -0.108 0.000 0.897 36 E CA 0.157 56.525 56.400 -0.053 0.000 1.063 36 E CB 1.147 30.845 29.700 -0.005 0.000 1.080 36 E HN 0.756 nan 8.360 nan 0.000 0.512 37 T N -2.246 112.227 114.554 -0.134 0.000 2.864 37 T HA 0.373 4.722 4.350 -0.001 0.000 0.299 37 T C 0.396 174.950 174.700 -0.242 0.000 1.166 37 T CA -0.833 61.172 62.100 -0.158 0.000 1.007 37 T CB 2.421 71.237 68.868 -0.087 0.000 1.219 37 T HN -0.240 nan 8.240 nan 0.000 0.506 38 K N 0.405 120.647 120.400 -0.262 0.000 2.044 38 K HA -0.128 4.192 4.320 -0.001 0.000 0.210 38 K C 2.157 178.474 176.600 -0.472 0.000 1.049 38 K CA 1.930 57.965 56.287 -0.420 0.000 0.927 38 K CB -0.213 32.083 32.500 -0.341 0.000 0.713 38 K HN 0.748 nan 8.250 nan 0.000 0.443 39 E N 0.510 120.598 120.200 -0.187 0.000 2.058 39 E HA -0.284 4.065 4.350 -0.001 0.000 0.194 39 E C 1.883 178.486 176.600 0.006 0.000 0.997 39 E CA 1.756 58.159 56.400 0.005 0.000 0.801 39 E CB 0.019 29.763 29.700 0.074 0.000 0.746 39 E HN 0.465 nan 8.360 nan 0.000 0.450 40 Q N 0.169 119.943 119.800 -0.043 0.000 2.170 40 Q HA -0.168 4.172 4.340 -0.001 0.000 0.203 40 Q C 2.313 178.303 176.000 -0.015 0.000 0.976 40 Q CA 1.070 56.868 55.803 -0.008 0.000 0.858 40 Q CB -0.206 28.528 28.738 -0.007 0.000 0.907 40 Q HN 0.228 nan 8.270 nan 0.000 0.433 41 L N -0.303 120.847 121.223 -0.122 0.000 2.027 41 L HA -0.171 4.168 4.340 -0.001 0.000 0.206 41 L C 1.880 178.749 176.870 -0.002 0.000 1.074 41 L CA 1.768 56.541 54.840 -0.113 0.000 0.745 41 L CB -0.662 41.234 42.059 -0.271 0.000 0.898 41 L HN 0.092 nan 8.230 nan 0.000 0.433 42 Y N 0.865 121.176 120.300 0.019 0.000 2.151 42 Y HA -0.279 4.271 4.550 -0.001 0.000 0.284 42 Y C 2.476 178.399 175.900 0.039 0.000 1.166 42 Y CA 1.792 59.910 58.100 0.029 0.000 1.163 42 Y CB -0.903 37.568 38.460 0.018 0.000 0.974 42 Y HN 0.321 nan 8.280 nan 0.000 0.511 43 K N -0.887 119.649 120.400 0.226 0.000 2.147 43 K HA -0.152 4.167 4.320 -0.001 0.000 0.205 43 K C 1.967 178.674 176.600 0.178 0.000 1.049 43 K CA 1.168 57.552 56.287 0.162 0.000 0.936 43 K CB -0.459 32.112 32.500 0.118 0.000 0.722 43 K HN 0.137 nan 8.250 nan 0.000 0.446 44 L N 1.884 123.204 121.223 0.162 0.000 2.056 44 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 44 L C 2.175 179.187 176.870 0.237 0.000 1.078 44 L CA 1.714 56.672 54.840 0.196 0.000 0.749 44 L CB -0.397 41.706 42.059 0.074 0.000 0.901 44 L HN 0.176 nan 8.230 nan 0.000 0.433 45 Q N -1.054 118.848 119.800 0.171 0.000 2.046 45 Q HA -0.241 4.098 4.340 -0.001 0.000 0.200 45 Q C 1.892 177.937 176.000 0.076 0.000 0.975 45 Q CA 1.746 57.630 55.803 0.135 0.000 0.836 45 Q CB -0.187 28.671 28.738 0.199 0.000 0.896 45 Q HN 0.531 nan 8.270 nan 0.000 0.428 46 D N -0.182 120.275 120.400 0.095 0.000 2.133 46 D HA -0.140 4.499 4.640 -0.001 0.000 0.195 46 D C 1.586 177.863 176.300 -0.039 0.000 0.997 46 D CA 1.503 55.521 54.000 0.029 0.000 0.840 46 D CB -0.348 40.477 40.800 0.041 0.000 0.947 46 D HN 0.301 nan 8.370 nan 0.000 0.452 47 G N -1.126 107.641 108.800 -0.055 0.000 2.956 47 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.207 47 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.207 47 G C 0.154 174.694 174.900 -0.600 0.000 1.162 47 G CA 0.257 45.186 45.100 -0.285 0.000 0.796 47 G HN 0.286 nan 8.290 nan 0.000 0.527 48 N N 0.143 118.635 118.700 -0.347 0.000 2.780 48 N HA -0.131 4.608 4.740 -0.001 0.000 0.248 48 N C 0.343 175.643 175.510 -0.351 0.000 1.102 48 N CA 0.846 53.723 53.050 -0.287 0.000 0.697 48 N CB -1.487 36.869 38.487 -0.218 0.000 1.028 48 N HN 0.567 nan 8.380 nan 0.000 0.554 49 H N -0.495 118.539 119.070 -0.059 0.000 2.547 49 H HA 0.224 4.779 4.556 -0.001 0.000 0.272 49 H C 0.864 176.135 175.328 -0.096 0.000 0.971 49 H CA 0.305 56.298 56.048 -0.091 0.000 1.245 49 H CB 0.882 30.565 29.762 -0.132 0.000 1.440 49 H HN 0.234 nan 8.280 nan 0.000 0.540 50 L N 2.300 123.555 121.223 0.053 0.000 2.264 50 L HA 0.062 4.401 4.340 -0.001 0.000 0.287 50 L C 1.374 178.213 176.870 -0.052 0.000 1.039 50 L CA -0.397 54.456 54.840 0.022 0.000 0.829 50 L CB 1.758 43.860 42.059 0.071 0.000 1.211 50 L HN 0.041 nan 8.230 nan 0.000 0.427 51 L N 3.698 124.832 121.223 -0.147 0.000 2.051 51 L HA -0.192 4.148 4.340 -0.001 0.000 0.214 51 L C 1.158 177.736 176.870 -0.487 0.000 1.076 51 L CA 2.355 56.964 54.840 -0.385 0.000 0.758 51 L CB -0.239 41.478 42.059 -0.568 0.000 0.890 51 L HN 0.469 nan 8.230 nan 0.000 0.433 52 F N -0.842 119.121 119.950 0.023 0.000 2.735 52 F HA 0.278 4.804 4.527 -0.001 0.000 0.308 52 F C 0.793 176.613 175.800 0.033 0.000 1.112 52 F CA -0.564 57.450 58.000 0.022 0.000 1.235 52 F CB 0.105 39.115 39.000 0.017 0.000 1.027 52 F HN 0.031 nan 8.300 nan 0.000 0.528 53 Q N -0.787 119.101 119.800 0.148 0.000 2.424 53 Q HA -0.229 4.110 4.340 -0.001 0.000 0.234 53 Q C -0.243 175.846 176.000 0.149 0.000 0.748 53 Q CA 0.909 56.795 55.803 0.138 0.000 1.286 53 Q CB -1.923 26.899 28.738 0.139 0.000 1.494 53 Q HN 0.539 nan 8.270 nan 0.000 0.683 54 Q N -0.369 119.524 119.800 0.155 0.000 2.496 54 Q HA 0.775 5.114 4.340 -0.001 0.000 0.286 54 Q C -0.098 175.998 176.000 0.161 0.000 1.103 54 Q CA -0.648 55.238 55.803 0.138 0.000 0.813 54 Q CB 2.557 31.355 28.738 0.100 0.000 1.444 54 Q HN 0.109 nan 8.270 nan 0.000 0.443 55 V N -2.318 117.711 119.914 0.192 0.000 2.881 55 V HA 0.665 4.784 4.120 -0.001 0.000 0.316 55 V C -2.571 173.703 176.094 0.300 0.000 1.070 55 V CA -2.541 59.928 62.300 0.282 0.000 0.976 55 V CB 0.921 32.993 31.823 0.415 0.000 1.038 55 V HN 0.580 nan 8.190 nan 0.000 0.446 56 P HA 0.299 nan 4.420 nan 0.000 0.269 56 P C -0.676 176.729 177.300 0.175 0.000 1.209 56 P CA 0.007 63.248 63.100 0.235 0.000 0.776 56 P CB 0.397 32.104 31.700 0.012 0.000 0.876 57 M N 2.791 122.510 119.600 0.200 0.000 2.386 57 M HA 0.405 4.885 4.480 -0.001 0.000 0.293 57 M C -2.020 174.386 176.300 0.177 0.000 1.120 57 M CA -0.880 54.507 55.300 0.145 0.000 0.909 57 M CB 2.293 34.953 32.600 0.100 0.000 1.661 57 M HN 0.008 nan 8.290 nan 0.000 0.452 58 V N 4.082 124.061 119.914 0.108 0.000 2.638 58 V HA 0.410 4.529 4.120 -0.001 0.000 0.306 58 V C -0.721 175.418 176.094 0.075 0.000 1.052 58 V CA -0.728 61.626 62.300 0.090 0.000 0.885 58 V CB 2.317 34.148 31.823 0.012 0.000 0.999 58 V HN 0.810 nan 8.190 nan 0.000 0.424 59 E N 5.103 125.366 120.200 0.105 0.000 2.081 59 E HA 0.640 4.989 4.350 -0.001 0.000 0.281 59 E C -0.799 175.831 176.600 0.051 0.000 0.986 59 E CA -0.193 56.250 56.400 0.071 0.000 0.796 59 E CB 2.302 32.061 29.700 0.099 0.000 1.085 59 E HN 0.565 nan 8.360 nan 0.000 0.398 60 I N 2.009 122.594 120.570 0.024 0.000 2.752 60 I HA 0.123 4.292 4.170 -0.001 0.000 0.295 60 I C -1.178 174.957 176.117 0.030 0.000 1.219 60 I CA -0.485 60.848 61.300 0.055 0.000 1.030 60 I CB 1.779 39.836 38.000 0.095 0.000 1.259 60 I HN 0.352 nan 8.210 nan 0.000 0.423 61 D N 5.410 125.859 120.400 0.082 0.000 2.751 61 D HA -0.189 4.450 4.640 -0.001 0.000 0.233 61 D C 0.929 177.246 176.300 0.027 0.000 1.149 61 D CA 1.872 55.921 54.000 0.081 0.000 0.682 61 D CB -1.255 39.649 40.800 0.173 0.000 1.068 61 D HN 1.264 nan 8.370 nan 0.000 0.429 62 G N -1.846 106.965 108.800 0.019 0.000 2.162 62 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.260 62 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.260 62 G C 0.332 175.222 174.900 -0.017 0.000 0.976 62 G CA 0.825 45.928 45.100 0.006 0.000 0.655 62 G HN 0.463 nan 8.290 nan 0.000 0.533 63 M N -0.920 118.650 119.600 -0.049 0.000 2.762 63 M HA 0.598 5.077 4.480 -0.001 0.000 0.306 63 M C 0.117 176.384 176.300 -0.055 0.000 1.223 63 M CA -0.663 54.591 55.300 -0.076 0.000 0.896 63 M CB 1.827 34.330 32.600 -0.163 0.000 1.684 63 M HN -0.055 nan 8.290 nan 0.000 0.491 64 K N 2.304 122.674 120.400 -0.051 0.000 2.499 64 K HA 0.494 4.814 4.320 -0.001 0.000 0.215 64 K C -1.368 175.204 176.600 -0.046 0.000 1.041 64 K CA -0.186 56.085 56.287 -0.027 0.000 1.031 64 K CB 0.338 32.834 32.500 -0.008 0.000 1.479 64 K HN 0.537 nan 8.250 nan 0.000 0.518 65 L N 2.524 123.714 121.223 -0.055 0.000 2.395 65 L HA 0.410 4.749 4.340 -0.001 0.000 0.269 65 L C 0.474 177.345 176.870 0.002 0.000 1.133 65 L CA -0.796 54.014 54.840 -0.050 0.000 0.812 65 L CB 0.733 42.743 42.059 -0.080 0.000 1.125 65 L HN 0.224 nan 8.230 nan 0.000 0.452 66 V N -0.441 119.487 119.914 0.023 0.000 3.102 66 V HA 0.594 4.714 4.120 -0.001 0.000 0.312 66 V C -1.076 175.073 176.094 0.090 0.000 1.135 66 V CA -0.758 61.584 62.300 0.070 0.000 1.022 66 V CB 1.922 33.800 31.823 0.092 0.000 1.056 66 V HN 0.847 nan 8.190 nan 0.000 0.436 67 Q N 0.943 120.800 119.800 0.096 0.000 2.476 67 Q HA -0.126 4.214 4.340 -0.001 0.000 0.256 67 Q C 0.882 176.887 176.000 0.009 0.000 1.269 67 Q CA 0.842 56.683 55.803 0.064 0.000 0.627 67 Q CB -1.663 27.127 28.738 0.086 0.000 0.751 67 Q HN 1.230 nan 8.270 nan 0.000 0.317 68 T N 1.777 116.324 114.554 -0.011 0.000 2.620 68 T HA -0.269 4.080 4.350 -0.001 0.000 0.267 68 T C 1.706 176.342 174.700 -0.106 0.000 1.044 68 T CA 2.145 64.213 62.100 -0.054 0.000 1.161 68 T CB -0.029 68.807 68.868 -0.052 0.000 0.862 68 T HN 0.498 nan 8.240 nan 0.000 0.438 69 R N 0.963 121.386 120.500 -0.128 0.000 2.120 69 R HA 0.001 4.340 4.340 -0.001 0.000 0.234 69 R C 2.923 178.904 176.300 -0.532 0.000 1.123 69 R CA 1.449 57.370 56.100 -0.300 0.000 0.975 69 R CB -0.347 29.827 30.300 -0.209 0.000 0.866 69 R HN 0.287 nan 8.270 nan 0.000 0.446 70 S N 0.911 116.484 115.700 -0.212 0.000 2.383 70 S HA -0.039 4.430 4.470 -0.001 0.000 0.227 70 S C 1.974 176.582 174.600 0.014 0.000 1.026 70 S CA 0.896 59.065 58.200 -0.051 0.000 0.981 70 S CB -0.118 63.121 63.200 0.064 0.000 0.818 70 S HN 0.192 nan 8.310 nan 0.000 0.472 71 I N 1.560 122.121 120.570 -0.015 0.000 2.179 71 I HA -0.187 3.983 4.170 -0.001 0.000 0.242 71 I C 2.099 178.250 176.117 0.057 0.000 1.088 71 I CA 1.134 62.458 61.300 0.040 0.000 1.357 71 I CB -0.419 37.580 38.000 -0.002 0.000 1.051 71 I HN 0.226 nan 8.210 nan 0.000 0.409 72 L N -0.215 120.971 121.223 -0.062 0.000 2.012 72 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 72 L C 2.592 179.483 176.870 0.036 0.000 1.073 72 L CA 1.753 56.554 54.840 -0.065 0.000 0.748 72 L CB -1.087 40.884 42.059 -0.148 0.000 0.891 72 L HN 0.352 nan 8.230 nan 0.000 0.431 73 H N -2.165 116.970 119.070 0.109 0.000 2.353 73 H HA -0.248 4.308 4.556 -0.001 0.000 0.300 73 H C 2.137 177.619 175.328 0.257 0.000 1.090 73 H CA 1.608 57.802 56.048 0.244 0.000 1.327 73 H CB -0.121 29.855 29.762 0.356 0.000 1.383 73 H HN 0.262 nan 8.280 nan 0.000 0.508 74 Y N 1.589 122.033 120.300 0.240 0.000 2.097 74 Y HA -0.245 4.304 4.550 -0.002 0.000 0.282 74 Y C 2.228 178.219 175.900 0.151 0.000 1.152 74 Y CA 1.528 59.728 58.100 0.166 0.000 1.136 74 Y CB -0.447 38.075 38.460 0.104 0.000 0.975 74 Y HN 0.073 nan 8.280 nan 0.000 0.498 75 I N 0.129 120.763 120.570 0.107 0.000 2.226 75 I HA -0.339 3.831 4.170 -0.001 0.000 0.245 75 I C 2.701 178.870 176.117 0.085 0.000 1.100 75 I CA 1.226 62.564 61.300 0.064 0.000 1.374 75 I CB -0.881 37.178 38.000 0.097 0.000 1.057 75 I HN 0.339 nan 8.210 nan 0.000 0.413 76 A N 0.454 123.313 122.820 0.065 0.000 1.883 76 A HA -0.269 4.050 4.320 -0.001 0.000 0.217 76 A C 2.018 179.674 177.584 0.119 0.000 1.186 76 A CA 2.235 54.302 52.037 0.050 0.000 0.624 76 A CB -0.635 18.288 19.000 -0.129 0.000 0.822 76 A HN 0.338 nan 8.150 nan 0.000 0.444 77 D N -0.605 119.885 120.400 0.150 0.000 2.219 77 D HA -0.059 4.581 4.640 -0.001 0.000 0.205 77 D C 1.568 177.795 176.300 -0.122 0.000 0.970 77 D CA 0.804 54.846 54.000 0.070 0.000 0.851 77 D CB -0.028 40.813 40.800 0.068 0.000 0.943 77 D HN 0.185 nan 8.370 nan 0.000 0.488 78 K N -0.181 120.052 120.400 -0.277 0.000 2.459 78 K HA 0.006 4.325 4.320 -0.001 0.000 0.193 78 K C 0.283 176.551 176.600 -0.555 0.000 1.030 78 K CA 0.403 56.408 56.287 -0.469 0.000 1.026 78 K CB -0.024 32.069 32.500 -0.678 0.000 0.809 78 K HN 0.336 nan 8.250 nan 0.000 0.504 79 H N -0.220 118.799 119.070 -0.085 0.000 2.637 79 H HA 0.213 4.769 4.556 -0.001 0.000 0.245 79 H C -0.425 174.879 175.328 -0.041 0.000 1.190 79 H CA -0.327 55.686 56.048 -0.057 0.000 0.934 79 H CB -0.020 29.709 29.762 -0.055 0.000 1.950 79 H HN 0.130 nan 8.280 nan 0.000 0.614 80 N N 1.421 120.149 118.700 0.046 0.000 2.721 80 N HA -0.188 4.551 4.740 -0.001 0.000 0.249 80 N C -0.376 175.154 175.510 0.033 0.000 1.072 80 N CA 0.245 53.315 53.050 0.034 0.000 0.710 80 N CB -0.597 37.894 38.487 0.006 0.000 0.993 80 N HN 0.477 nan 8.380 nan 0.000 0.547 81 L N -0.470 120.786 121.223 0.055 0.000 2.910 81 L HA 0.258 4.597 4.340 -0.001 0.000 0.252 81 L C 0.405 177.283 176.870 0.013 0.000 1.195 81 L CA -0.178 54.662 54.840 0.001 0.000 1.003 81 L CB 0.186 42.220 42.059 -0.042 0.000 1.328 81 L HN 0.076 nan 8.230 nan 0.000 0.540 82 F N 1.212 121.153 119.950 -0.015 0.000 2.805 82 F HA 0.553 5.080 4.527 -0.000 0.000 0.317 82 F C 1.150 176.930 175.800 -0.032 0.000 1.146 82 F CA -0.532 57.457 58.000 -0.019 0.000 1.265 82 F CB 0.178 39.163 39.000 -0.024 0.000 0.992 82 F HN 0.091 nan 8.300 nan 0.000 0.511 83 G N 1.310 110.225 108.800 0.191 0.000 2.698 83 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.225 83 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.225 83 G C 0.521 175.446 174.900 0.042 0.000 1.345 83 G CA -0.225 44.934 45.100 0.098 0.000 0.871 83 G HN 0.252 nan 8.290 nan 0.000 0.540 84 K N 0.201 120.608 120.400 0.012 0.000 2.477 84 K HA 0.206 4.525 4.320 -0.001 0.000 0.208 84 K C 0.401 176.988 176.600 -0.022 0.000 1.117 84 K CA 0.580 56.861 56.287 -0.008 0.000 1.039 84 K CB 0.654 33.148 32.500 -0.010 0.000 0.937 84 K HN 0.891 nan 8.250 nan 0.000 0.570 85 N N -1.628 117.055 118.700 -0.028 0.000 3.185 85 N HA 0.001 4.741 4.740 -0.001 0.000 0.238 85 N C 0.121 175.595 175.510 -0.061 0.000 1.451 85 N CA -0.733 52.291 53.050 -0.043 0.000 0.888 85 N CB 0.283 38.754 38.487 -0.027 0.000 1.413 85 N HN -0.205 nan 8.380 nan 0.000 0.511 86 L N 0.321 121.501 121.223 -0.071 0.000 2.051 86 L HA -0.096 4.243 4.340 -0.001 0.000 0.214 86 L C 1.663 178.492 176.870 -0.067 0.000 1.076 86 L CA 2.018 56.807 54.840 -0.085 0.000 0.758 86 L CB -0.831 41.184 42.059 -0.072 0.000 0.890 86 L HN 0.643 nan 8.230 nan 0.000 0.433 87 K N -0.018 120.356 120.400 -0.042 0.000 2.032 87 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 87 K C 2.026 178.609 176.600 -0.028 0.000 1.048 87 K CA 1.860 58.130 56.287 -0.029 0.000 0.927 87 K CB -0.606 31.887 32.500 -0.012 0.000 0.712 87 K HN 0.539 nan 8.250 nan 0.000 0.441 88 E N 0.389 120.581 120.200 -0.014 0.000 2.031 88 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 88 E C 2.311 178.917 176.600 0.010 0.000 0.994 88 E CA 0.824 57.228 56.400 0.007 0.000 0.800 88 E CB -0.145 29.571 29.700 0.028 0.000 0.752 88 E HN 0.217 nan 8.360 nan 0.000 0.447 89 R N 0.464 120.961 120.500 -0.005 0.000 2.103 89 R HA -0.171 4.168 4.340 -0.001 0.000 0.242 89 R C 2.278 178.573 176.300 -0.009 0.000 1.142 89 R CA 2.034 58.120 56.100 -0.022 0.000 0.960 89 R CB -0.261 29.893 30.300 -0.243 0.000 0.858 89 R HN 0.140 nan 8.270 nan 0.000 0.439 90 T N 1.247 115.761 114.554 -0.066 0.000 2.746 90 T HA -0.133 4.217 4.350 -0.001 0.000 0.267 90 T C 1.786 176.418 174.700 -0.113 0.000 1.039 90 T CA 1.392 63.450 62.100 -0.069 0.000 1.142 90 T CB -0.121 68.707 68.868 -0.066 0.000 0.866 90 T HN 0.183 nan 8.240 nan 0.000 0.444 91 L N 0.232 121.341 121.223 -0.190 0.000 2.027 91 L HA -0.015 4.325 4.340 -0.001 0.000 0.206 91 L C 2.528 178.950 176.870 -0.746 0.000 1.074 91 L CA 1.213 55.743 54.840 -0.517 0.000 0.745 91 L CB -0.563 41.249 42.059 -0.411 0.000 0.898 91 L HN 0.252 nan 8.230 nan 0.000 0.433 92 I N -0.149 120.258 120.570 -0.270 0.000 2.208 92 I HA -0.321 3.848 4.170 -0.001 0.000 0.245 92 I C 2.328 178.462 176.117 0.029 0.000 1.097 92 I CA 1.389 62.655 61.300 -0.056 0.000 1.363 92 I CB -0.427 37.654 38.000 0.134 0.000 1.051 92 I HN 0.362 nan 8.210 nan 0.000 0.413 93 D N 1.168 121.643 120.400 0.125 0.000 2.084 93 D HA -0.201 4.438 4.640 -0.001 0.000 0.194 93 D C 2.322 178.691 176.300 0.116 0.000 0.990 93 D CA 1.707 55.813 54.000 0.177 0.000 0.826 93 D CB -0.084 40.819 40.800 0.171 0.000 0.971 93 D HN 0.199 nan 8.370 nan 0.000 0.453 94 M N -0.736 118.883 119.600 0.032 0.000 2.108 94 M HA -0.205 4.274 4.480 -0.001 0.000 0.261 94 M C 2.153 178.630 176.300 0.296 0.000 1.066 94 M CA 1.097 56.464 55.300 0.111 0.000 1.107 94 M CB -0.379 32.253 32.600 0.054 0.000 1.356 94 M HN 0.116 nan 8.290 nan 0.000 0.406 95 Y N -0.120 120.298 120.300 0.197 0.000 2.181 95 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 95 Y C 2.586 178.611 175.900 0.208 0.000 1.146 95 Y CA 0.745 59.017 58.100 0.286 0.000 1.164 95 Y CB -1.517 37.113 38.460 0.285 0.000 0.982 95 Y HN -0.018 nan 8.280 nan 0.000 0.515 96 V N 0.336 120.430 119.914 0.301 0.000 2.295 96 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 96 V C 2.322 178.498 176.094 0.137 0.000 1.049 96 V CA 2.042 64.433 62.300 0.153 0.000 1.024 96 V CB -0.454 31.422 31.823 0.089 0.000 0.648 96 V HN 0.326 nan 8.190 nan 0.000 0.447 97 E N 0.531 120.829 120.200 0.163 0.000 2.077 97 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 97 E C 2.346 179.028 176.600 0.136 0.000 0.989 97 E CA 1.520 57.999 56.400 0.133 0.000 0.800 97 E CB -0.789 28.991 29.700 0.135 0.000 0.746 97 E HN 0.624 nan 8.360 nan 0.000 0.452 98 G N 1.080 110.010 108.800 0.217 0.000 2.446 98 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.217 98 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.217 98 G C 1.703 176.652 174.900 0.081 0.000 1.168 98 G CA 1.630 46.901 45.100 0.285 0.000 0.771 98 G HN 0.250 nan 8.290 nan 0.000 0.551 99 T N 1.646 116.254 114.554 0.090 0.000 2.684 99 T HA -0.063 4.286 4.350 -0.001 0.000 0.267 99 T C 2.385 176.990 174.700 -0.159 0.000 1.036 99 T CA 0.959 63.000 62.100 -0.097 0.000 1.148 99 T CB -0.271 68.576 68.868 -0.035 0.000 0.863 99 T HN 0.147 nan 8.240 nan 0.000 0.436 100 L N 0.946 122.129 121.223 -0.067 0.000 2.187 100 L HA -0.145 4.194 4.340 -0.001 0.000 0.213 100 L C 2.268 179.096 176.870 -0.070 0.000 1.100 100 L CA 1.110 55.914 54.840 -0.061 0.000 0.765 100 L CB -0.632 41.415 42.059 -0.019 0.000 0.904 100 L HN 0.188 nan 8.230 nan 0.000 0.437 101 D N -0.323 120.033 120.400 -0.074 0.000 2.219 101 D HA -0.134 4.506 4.640 -0.001 0.000 0.205 101 D C 1.963 178.183 176.300 -0.133 0.000 0.970 101 D CA 0.780 54.747 54.000 -0.054 0.000 0.851 101 D CB 0.116 40.939 40.800 0.038 0.000 0.943 101 D HN 0.145 nan 8.370 nan 0.000 0.488 102 L N 0.270 121.297 121.223 -0.326 0.000 2.068 102 L HA 0.038 4.378 4.340 -0.001 0.000 0.204 102 L C 1.944 178.703 176.870 -0.186 0.000 1.076 102 L CA 1.068 55.689 54.840 -0.364 0.000 0.753 102 L CB -0.812 40.831 42.059 -0.694 0.000 0.910 102 L HN -0.028 nan 8.230 nan 0.000 0.439 103 L N 0.023 121.148 121.223 -0.164 0.000 2.129 103 L HA -0.217 4.123 4.340 -0.001 0.000 0.212 103 L C 2.405 179.253 176.870 -0.037 0.000 1.087 103 L CA 1.823 56.608 54.840 -0.092 0.000 0.757 103 L CB -0.711 41.294 42.059 -0.089 0.000 0.896 103 L HN 0.432 nan 8.230 nan 0.000 0.434 104 E N -0.356 119.826 120.200 -0.031 0.000 2.130 104 E HA -0.234 4.115 4.350 -0.001 0.000 0.196 104 E C 2.122 178.748 176.600 0.043 0.000 0.998 104 E CA 1.644 58.053 56.400 0.014 0.000 0.806 104 E CB -0.396 29.310 29.700 0.010 0.000 0.738 104 E HN 0.595 nan 8.360 nan 0.000 0.459 105 L N -0.311 120.926 121.223 0.023 0.000 2.042 105 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 105 L C 2.232 179.150 176.870 0.080 0.000 1.076 105 L CA 0.678 55.548 54.840 0.051 0.000 0.749 105 L CB -0.564 41.501 42.059 0.010 0.000 0.893 105 L HN 0.268 nan 8.230 nan 0.000 0.432 106 L N -0.210 121.034 121.223 0.035 0.000 2.056 106 L HA -0.163 4.176 4.340 -0.001 0.000 0.207 106 L C 2.500 179.445 176.870 0.126 0.000 1.078 106 L CA 1.786 56.651 54.840 0.042 0.000 0.749 106 L CB -0.817 41.244 42.059 0.004 0.000 0.901 106 L HN 0.222 nan 8.230 nan 0.000 0.433 107 I N -0.653 119.993 120.570 0.126 0.000 2.208 107 I HA -0.366 3.803 4.170 -0.001 0.000 0.245 107 I C 2.482 178.777 176.117 0.297 0.000 1.097 107 I CA 1.398 62.814 61.300 0.194 0.000 1.363 107 I CB -0.175 37.916 38.000 0.151 0.000 1.051 107 I HN 0.241 nan 8.210 nan 0.000 0.413 108 M N -1.117 118.632 119.600 0.247 0.000 2.319 108 M HA -0.152 4.327 4.480 -0.001 0.000 0.265 108 M C 2.309 178.792 176.300 0.305 0.000 1.068 108 M CA 1.150 56.630 55.300 0.299 0.000 1.118 108 M CB -0.824 31.888 32.600 0.187 0.000 1.395 108 M HN 0.261 nan 8.290 nan 0.000 0.435 109 H N 1.597 120.739 119.070 0.120 0.000 2.272 109 H HA -0.181 4.374 4.556 -0.001 0.000 0.289 109 H C -0.832 174.483 175.328 -0.021 0.000 1.100 109 H CA 2.707 58.785 56.048 0.049 0.000 1.209 109 H CB -1.238 28.536 29.762 0.020 0.000 1.348 109 H HN 0.141 nan 8.280 nan 0.000 0.481 110 P HA -0.126 nan 4.420 nan 0.000 0.223 110 P C 0.666 177.603 177.300 -0.605 0.000 1.144 110 P CA 1.296 64.122 63.100 -0.456 0.000 0.783 110 P CB -0.461 30.847 31.700 -0.654 0.000 0.771 111 F N -1.597 118.342 119.950 -0.018 0.000 2.693 111 F HA 0.187 4.713 4.527 -0.001 0.000 0.303 111 F C 1.366 177.188 175.800 0.036 0.000 1.097 111 F CA -0.294 57.716 58.000 0.016 0.000 1.330 111 F CB -0.425 38.562 39.000 -0.021 0.000 1.067 111 F HN -0.201 nan 8.300 nan 0.000 0.565 112 L N 0.598 121.848 121.223 0.046 0.000 2.456 112 L HA 0.250 4.590 4.340 -0.001 0.000 0.257 112 L C 0.106 176.973 176.870 -0.006 0.000 1.162 112 L CA -0.931 53.910 54.840 0.002 0.000 0.808 112 L CB 0.610 42.590 42.059 -0.133 0.000 1.136 112 L HN -0.145 nan 8.230 nan 0.000 0.466 113 K N 2.270 122.674 120.400 0.007 0.000 2.316 113 K HA 0.183 4.502 4.320 -0.001 0.000 0.289 113 K C -1.671 174.917 176.600 -0.020 0.000 1.070 113 K CA -2.037 54.254 56.287 0.006 0.000 0.928 113 K CB 0.083 32.593 32.500 0.016 0.000 1.039 113 K HN 0.175 nan 8.250 nan 0.000 0.480 114 P HA -0.373 nan 4.420 nan 0.000 0.228 114 P C 0.791 178.085 177.300 -0.010 0.000 1.153 114 P CA 1.759 64.843 63.100 -0.027 0.000 0.897 114 P CB 0.272 31.966 31.700 -0.010 0.000 0.782 115 D N -0.590 119.810 120.400 -0.000 0.000 2.097 115 D HA -0.171 4.468 4.640 -0.001 0.000 0.195 115 D C 1.310 177.619 176.300 0.015 0.000 0.989 115 D CA 1.587 55.593 54.000 0.009 0.000 0.827 115 D CB -0.917 39.889 40.800 0.010 0.000 0.966 115 D HN 0.044 nan 8.370 nan 0.000 0.456 116 D N -0.089 120.316 120.400 0.009 0.000 2.312 116 D HA -0.080 4.559 4.640 -0.001 0.000 0.211 116 D C 2.028 178.343 176.300 0.024 0.000 0.964 116 D CA 0.344 54.355 54.000 0.018 0.000 0.877 116 D CB -0.214 40.596 40.800 0.016 0.000 0.924 116 D HN 0.495 nan 8.370 nan 0.000 0.515 117 Q N -0.028 119.763 119.800 -0.014 0.000 2.124 117 Q HA -0.203 4.136 4.340 -0.001 0.000 0.202 117 Q C 1.940 178.062 176.000 0.203 0.000 0.977 117 Q CA 1.079 56.872 55.803 -0.017 0.000 0.850 117 Q CB 0.013 28.656 28.738 -0.158 0.000 0.901 117 Q HN 0.141 nan 8.270 nan 0.000 0.429 118 Q N 0.915 120.783 119.800 0.113 0.000 2.083 118 Q HA -0.122 4.217 4.340 -0.001 0.000 0.198 118 Q C 1.872 177.926 176.000 0.089 0.000 0.969 118 Q CA 1.242 57.109 55.803 0.106 0.000 0.838 118 Q CB -0.040 28.738 28.738 0.066 0.000 0.900 118 Q HN -0.001 nan 8.270 nan 0.000 0.436 119 K N 0.423 120.866 120.400 0.072 0.000 2.103 119 K HA -0.180 4.140 4.320 -0.001 0.000 0.207 119 K C 1.557 178.199 176.600 0.070 0.000 1.048 119 K CA 1.341 57.663 56.287 0.058 0.000 0.930 119 K CB 0.054 32.582 32.500 0.045 0.000 0.716 119 K HN 0.224 nan 8.250 nan 0.000 0.444 120 E N 0.441 120.705 120.200 0.107 0.000 2.110 120 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 120 E C 2.149 178.797 176.600 0.081 0.000 0.988 120 E CA 0.805 57.283 56.400 0.129 0.000 0.804 120 E CB -0.271 29.569 29.700 0.233 0.000 0.745 120 E HN 0.093 nan 8.360 nan 0.000 0.458 121 V N 0.953 120.910 119.914 0.073 0.000 2.343 121 V HA -0.212 3.907 4.120 -0.001 0.000 0.247 121 V C 2.572 178.664 176.094 -0.005 0.000 1.051 121 V CA 1.234 63.521 62.300 -0.022 0.000 1.036 121 V CB -0.481 31.335 31.823 -0.012 0.000 0.654 121 V HN 0.063 nan 8.190 nan 0.000 0.451 122 V N 0.670 120.596 119.914 0.021 0.000 2.332 122 V HA -0.306 3.813 4.120 -0.001 0.000 0.248 122 V C 2.370 178.471 176.094 0.011 0.000 1.055 122 V CA 2.525 64.836 62.300 0.017 0.000 1.038 122 V CB -0.972 30.866 31.823 0.025 0.000 0.651 122 V HN 0.653 nan 8.190 nan 0.000 0.450 123 N N 0.164 118.876 118.700 0.019 0.000 2.120 123 N HA -0.183 4.557 4.740 -0.001 0.000 0.188 123 N C 1.798 177.307 175.510 -0.003 0.000 1.024 123 N CA 1.984 55.043 53.050 0.014 0.000 0.852 123 N CB -0.279 38.225 38.487 0.028 0.000 1.003 123 N HN 0.468 nan 8.380 nan 0.000 0.424 124 M N -0.320 119.271 119.600 -0.016 0.000 2.108 124 M HA -0.129 4.351 4.480 -0.001 0.000 0.261 124 M C 2.242 178.500 176.300 -0.071 0.000 1.066 124 M CA 1.684 56.955 55.300 -0.049 0.000 1.107 124 M CB -0.513 32.042 32.600 -0.075 0.000 1.356 124 M HN 0.233 nan 8.290 nan 0.000 0.406 125 A N 0.551 123.343 122.820 -0.045 0.000 1.865 125 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 125 A C 2.084 179.642 177.584 -0.044 0.000 1.191 125 A CA 1.855 53.870 52.037 -0.037 0.000 0.623 125 A CB -0.861 18.140 19.000 0.003 0.000 0.826 125 A HN 0.603 nan 8.150 nan 0.000 0.444 126 Q N -0.654 119.133 119.800 -0.021 0.000 2.084 126 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 126 Q C 2.098 178.073 176.000 -0.041 0.000 0.978 126 Q CA 1.406 57.199 55.803 -0.017 0.000 0.844 126 Q CB -0.193 28.542 28.738 -0.004 0.000 0.898 126 Q HN 0.473 nan 8.270 nan 0.000 0.426 127 K N 0.519 120.897 120.400 -0.037 0.000 2.057 127 K HA -0.092 4.227 4.320 -0.001 0.000 0.207 127 K C 2.103 178.671 176.600 -0.053 0.000 1.049 127 K CA 1.145 57.425 56.287 -0.011 0.000 0.931 127 K CB -0.373 32.170 32.500 0.072 0.000 0.714 127 K HN 0.169 nan 8.250 nan 0.000 0.440 128 A N 1.825 124.528 122.820 -0.195 0.000 1.865 128 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 128 A C 2.118 179.330 177.584 -0.620 0.000 1.191 128 A CA 1.521 53.194 52.037 -0.608 0.000 0.623 128 A CB -0.479 17.968 19.000 -0.920 0.000 0.826 128 A HN 0.114 nan 8.150 nan 0.000 0.444 129 I N -0.209 120.186 120.570 -0.292 0.000 2.226 129 I HA -0.187 3.983 4.170 -0.001 0.000 0.245 129 I C 2.339 178.494 176.117 0.063 0.000 1.100 129 I CA 1.110 62.420 61.300 0.018 0.000 1.374 129 I CB -1.069 37.018 38.000 0.144 0.000 1.057 129 I HN 0.316 nan 8.210 nan 0.000 0.413 130 I N -0.566 119.985 120.570 -0.031 0.000 2.628 130 I HA -0.109 4.061 4.170 -0.001 0.000 0.255 130 I C 2.601 178.631 176.117 -0.146 0.000 1.119 130 I CA 0.528 61.802 61.300 -0.043 0.000 1.448 130 I CB -0.093 37.877 38.000 -0.051 0.000 1.133 130 I HN 0.107 nan 8.210 nan 0.000 0.438 131 R N -0.420 119.923 120.500 -0.261 0.000 2.175 131 R HA -0.003 4.336 4.340 -0.001 0.000 0.202 131 R C 1.817 177.656 176.300 -0.768 0.000 1.018 131 R CA 0.957 56.747 56.100 -0.516 0.000 1.029 131 R CB 0.103 30.058 30.300 -0.574 0.000 0.959 131 R HN 0.150 nan 8.270 nan 0.000 0.480 132 Y N -1.321 118.856 120.300 -0.205 0.000 2.333 132 Y HA 0.152 4.701 4.550 -0.001 0.000 0.287 132 Y C 1.755 177.599 175.900 -0.093 0.000 1.149 132 Y CA 0.147 58.137 58.100 -0.182 0.000 1.193 132 Y CB -0.526 37.906 38.460 -0.047 0.000 1.175 132 Y HN -0.153 nan 8.280 nan 0.000 0.518 133 F N 0.808 120.682 119.950 -0.125 0.000 2.147 133 F HA -0.160 4.366 4.527 -0.001 0.000 0.301 133 F C -0.701 174.882 175.800 -0.361 0.000 1.084 133 F CA 0.966 58.710 58.000 -0.426 0.000 1.268 133 F CB -2.395 35.860 39.000 -1.241 0.000 1.009 133 F HN 0.108 nan 8.300 nan 0.000 0.486 134 P HA -0.075 nan 4.420 nan 0.000 0.221 134 P C 2.099 179.335 177.300 -0.107 0.000 1.150 134 P CA 1.006 64.144 63.100 0.064 0.000 0.800 134 P CB 0.026 31.781 31.700 0.092 0.000 0.787 135 V N -1.424 118.300 119.914 -0.317 0.000 2.323 135 V HA -0.183 3.936 4.120 -0.001 0.000 0.244 135 V C 2.119 177.929 176.094 -0.473 0.000 1.041 135 V CA 1.715 63.720 62.300 -0.493 0.000 1.025 135 V CB -1.306 30.041 31.823 -0.792 0.000 0.656 135 V HN -0.045 nan 8.190 nan 0.000 0.451 136 F N 0.731 120.558 119.950 -0.203 0.000 2.163 136 F HA -0.051 4.475 4.527 -0.001 0.000 0.297 136 F C 2.454 178.081 175.800 -0.288 0.000 1.094 136 F CA 1.409 59.227 58.000 -0.303 0.000 1.290 136 F CB -0.895 37.917 39.000 -0.314 0.000 1.017 136 F HN 0.170 nan 8.300 nan 0.000 0.483 137 E N 1.096 121.293 120.200 -0.005 0.000 2.070 137 E HA -0.281 4.069 4.350 -0.001 0.000 0.197 137 E C 2.192 178.674 176.600 -0.196 0.000 1.004 137 E CA 1.930 58.323 56.400 -0.012 0.000 0.805 137 E CB -0.236 29.595 29.700 0.218 0.000 0.744 137 E HN 0.333 nan 8.360 nan 0.000 0.451 138 K N -0.050 120.244 120.400 -0.176 0.000 2.148 138 K HA -0.100 4.220 4.320 -0.001 0.000 0.204 138 K C 2.127 178.552 176.600 -0.291 0.000 1.050 138 K CA 1.324 57.468 56.287 -0.239 0.000 0.942 138 K CB -0.185 32.215 32.500 -0.167 0.000 0.724 138 K HN 0.213 nan 8.250 nan 0.000 0.446 139 I N 1.116 121.524 120.570 -0.269 0.000 2.142 139 I HA -0.313 3.857 4.170 -0.001 0.000 0.240 139 I C 2.204 177.963 176.117 -0.597 0.000 1.078 139 I CA 1.227 62.342 61.300 -0.309 0.000 1.343 139 I CB -0.176 37.706 38.000 -0.196 0.000 1.046 139 I HN 0.215 nan 8.210 nan 0.000 0.405 140 L N 0.123 121.036 121.223 -0.517 0.000 2.046 140 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 140 L C 2.740 179.325 176.870 -0.475 0.000 1.077 140 L CA 1.392 55.940 54.840 -0.486 0.000 0.747 140 L CB -0.554 41.396 42.059 -0.180 0.000 0.896 140 L HN 0.235 nan 8.230 nan 0.000 0.432 141 R N 0.262 120.326 120.500 -0.727 0.000 2.115 141 R HA -0.105 4.235 4.340 -0.001 0.000 0.230 141 R C 2.131 178.153 176.300 -0.463 0.000 1.111 141 R CA 1.301 56.771 56.100 -1.051 0.000 0.976 141 R CB -0.344 29.204 30.300 -1.253 0.000 0.870 141 R HN 0.331 nan 8.270 nan 0.000 0.445 142 G N -0.674 107.892 108.800 -0.391 0.000 2.511 142 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.217 142 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.217 142 G C 0.851 175.705 174.900 -0.076 0.000 1.133 142 G CA 0.883 45.855 45.100 -0.213 0.000 0.792 142 G HN 0.678 nan 8.290 nan 0.000 0.539 143 H N -3.234 115.827 119.070 -0.015 0.000 3.241 143 H HA 0.325 4.880 4.556 -0.001 0.000 0.260 143 H C 1.774 177.138 175.328 0.060 0.000 1.084 143 H CA -0.310 55.758 56.048 0.033 0.000 1.203 143 H CB -0.372 29.424 29.762 0.057 0.000 1.524 143 H HN 0.276 nan 8.280 nan 0.000 0.521 144 G N 0.716 109.745 108.800 0.382 0.000 2.189 144 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.267 144 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.267 144 G C 0.203 175.296 174.900 0.323 0.000 0.975 144 G CA 0.588 45.882 45.100 0.323 0.000 0.644 144 G HN 0.642 nan 8.290 nan 0.000 0.537 145 Q N 0.010 120.057 119.800 0.411 0.000 2.396 145 Q HA 0.584 4.924 4.340 -0.001 0.000 0.221 145 Q C 1.210 177.283 176.000 0.122 0.000 1.025 145 Q CA 0.197 56.054 55.803 0.090 0.000 0.946 145 Q CB 0.623 29.260 28.738 -0.169 0.000 1.224 145 Q HN 0.223 nan 8.270 nan 0.000 0.539 146 S N -0.440 115.180 115.700 -0.134 0.000 2.575 146 S HA 0.164 4.633 4.470 -0.001 0.000 0.215 146 S C -0.478 173.714 174.600 -0.681 0.000 0.966 146 S CA 0.155 58.105 58.200 -0.416 0.000 0.911 146 S CB 0.075 62.879 63.200 -0.660 0.000 0.780 146 S HN 0.298 nan 8.310 nan 0.000 0.514 147 F N -0.108 119.996 119.950 0.258 0.000 2.577 147 F HA 0.496 5.023 4.527 -0.001 0.000 0.318 147 F C 0.910 176.911 175.800 0.336 0.000 1.065 147 F CA -1.366 56.806 58.000 0.288 0.000 0.929 147 F CB 0.899 39.974 39.000 0.126 0.000 1.237 147 F HN -0.200 nan 8.300 nan 0.000 0.468 148 L N 0.826 122.379 121.223 0.550 0.000 2.046 148 L HA -0.004 4.335 4.340 -0.001 0.000 0.208 148 L C -0.129 177.050 176.870 0.515 0.000 1.077 148 L CA 1.041 56.149 54.840 0.447 0.000 0.747 148 L CB -0.183 42.073 42.059 0.327 0.000 0.896 148 L HN 0.291 nan 8.230 nan 0.000 0.432 149 V N -1.460 118.692 119.914 0.397 0.000 2.760 149 V HA 0.508 4.627 4.120 -0.001 0.000 0.309 149 V C 0.660 176.848 176.094 0.157 0.000 1.077 149 V CA -0.364 62.102 62.300 0.276 0.000 0.910 149 V CB 1.370 33.338 31.823 0.242 0.000 1.008 149 V HN 0.326 nan 8.190 nan 0.000 0.424 150 G N 3.744 112.601 108.800 0.095 0.000 2.212 150 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.267 150 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.267 150 G C 0.639 175.544 174.900 0.008 0.000 1.002 150 G CA 0.960 46.081 45.100 0.034 0.000 0.729 150 G HN 1.412 nan 8.290 nan 0.000 0.517 151 N N -1.392 117.346 118.700 0.064 0.000 2.708 151 N HA -0.184 4.555 4.740 -0.001 0.000 0.249 151 N C 0.293 175.766 175.510 -0.062 0.000 1.097 151 N CA 2.418 55.569 53.050 0.170 0.000 0.710 151 N CB -1.014 37.531 38.487 0.097 0.000 1.032 151 N HN 1.422 nan 8.380 nan 0.000 0.551 152 Q N -1.820 117.716 119.800 -0.439 0.000 2.462 152 Q HA 0.576 4.915 4.340 -0.001 0.000 0.285 152 Q C -0.849 174.500 176.000 -1.084 0.000 1.035 152 Q CA -1.149 54.072 55.803 -0.969 0.000 0.799 152 Q CB 0.938 29.425 28.738 -0.418 0.000 1.452 152 Q HN 0.087 nan 8.270 nan 0.000 0.404 153 L N 2.128 122.689 121.223 -1.104 0.000 2.485 153 L HA 0.444 4.784 4.340 -0.001 0.000 0.275 153 L C -0.591 176.174 176.870 -0.176 0.000 1.207 153 L CA 1.047 55.628 54.840 -0.432 0.000 0.855 153 L CB 1.039 42.977 42.059 -0.202 0.000 1.114 153 L HN 0.891 nan 8.230 nan 0.000 0.485 154 S N 3.487 119.166 115.700 -0.034 0.000 2.661 154 S HA 0.381 4.850 4.470 -0.001 0.000 0.285 154 S C 0.396 174.975 174.600 -0.036 0.000 1.138 154 S CA -0.557 57.630 58.200 -0.021 0.000 0.855 154 S CB 0.932 64.155 63.200 0.038 0.000 1.136 154 S HN 0.680 nan 8.310 nan 0.000 0.484 155 L N 1.521 122.674 121.223 -0.116 0.000 2.127 155 L HA 0.150 4.489 4.340 -0.001 0.000 0.211 155 L C 2.537 179.354 176.870 -0.089 0.000 1.089 155 L CA 2.554 57.300 54.840 -0.157 0.000 0.757 155 L CB -1.422 40.426 42.059 -0.352 0.000 0.899 155 L HN 0.948 nan 8.230 nan 0.000 0.434 156 A N -0.698 122.109 122.820 -0.022 0.000 1.902 156 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 156 A C 1.994 179.586 177.584 0.012 0.000 1.181 156 A CA 1.908 53.975 52.037 0.051 0.000 0.623 156 A CB -0.771 18.365 19.000 0.227 0.000 0.818 156 A HN 0.576 nan 8.150 nan 0.000 0.443 157 D N -0.116 120.333 120.400 0.081 0.000 2.117 157 D HA -0.097 4.542 4.640 -0.001 0.000 0.198 157 D C 2.116 178.401 176.300 -0.025 0.000 0.982 157 D CA 1.561 55.632 54.000 0.119 0.000 0.828 157 D CB -0.404 40.527 40.800 0.218 0.000 0.967 157 D HN 0.279 nan 8.370 nan 0.000 0.464 158 V N 1.959 121.842 119.914 -0.051 0.000 2.295 158 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 158 V C 2.516 178.437 176.094 -0.289 0.000 1.049 158 V CA 0.993 63.221 62.300 -0.120 0.000 1.024 158 V CB -0.314 31.484 31.823 -0.041 0.000 0.648 158 V HN 0.146 nan 8.190 nan 0.000 0.447 159 I N -0.257 120.181 120.570 -0.220 0.000 2.286 159 I HA -0.182 3.988 4.170 -0.001 0.000 0.248 159 I C 2.359 178.302 176.117 -0.290 0.000 1.115 159 I CA 1.531 62.675 61.300 -0.259 0.000 1.392 159 I CB -1.188 36.717 38.000 -0.158 0.000 1.065 159 I HN 0.334 nan 8.210 nan 0.000 0.418 160 L N 0.755 121.828 121.223 -0.251 0.000 2.027 160 L HA -0.147 4.193 4.340 -0.001 0.000 0.206 160 L C 2.354 179.082 176.870 -0.237 0.000 1.074 160 L CA 1.533 56.214 54.840 -0.266 0.000 0.745 160 L CB -0.913 40.918 42.059 -0.379 0.000 0.898 160 L HN 0.131 nan 8.230 nan 0.000 0.433 161 L N -0.057 121.018 121.223 -0.246 0.000 2.012 161 L HA -0.274 4.065 4.340 -0.001 0.000 0.210 161 L C 2.650 179.214 176.870 -0.511 0.000 1.073 161 L CA 2.450 57.110 54.840 -0.300 0.000 0.748 161 L CB -0.979 40.898 42.059 -0.304 0.000 0.891 161 L HN 0.676 nan 8.230 nan 0.000 0.431 162 Q N -1.457 117.823 119.800 -0.867 0.000 2.096 162 Q HA -0.222 4.117 4.340 -0.001 0.000 0.204 162 Q C 1.792 177.529 176.000 -0.439 0.000 0.982 162 Q CA 2.579 57.727 55.803 -1.092 0.000 0.850 162 Q CB -0.260 27.661 28.738 -1.361 0.000 0.901 162 Q HN 0.587 nan 8.270 nan 0.000 0.422 163 T N 1.253 115.622 114.554 -0.310 0.000 2.770 163 T HA -0.058 4.291 4.350 -0.001 0.000 0.263 163 T C 1.875 176.549 174.700 -0.044 0.000 1.039 163 T CA 1.286 63.298 62.100 -0.147 0.000 1.142 163 T CB -0.203 68.587 68.868 -0.131 0.000 0.868 163 T HN 0.264 nan 8.240 nan 0.000 0.435 164 I N 0.969 121.521 120.570 -0.030 0.000 2.163 164 I HA -0.176 3.993 4.170 -0.001 0.000 0.243 164 I C 2.273 178.407 176.117 0.030 0.000 1.085 164 I CA 1.339 62.670 61.300 0.052 0.000 1.347 164 I CB -0.366 37.592 38.000 -0.069 0.000 1.044 164 I HN 0.209 nan 8.210 nan 0.000 0.408 165 L N 0.265 121.476 121.223 -0.021 0.000 2.083 165 L HA -0.215 4.124 4.340 -0.001 0.000 0.209 165 L C 2.797 179.694 176.870 0.045 0.000 1.083 165 L CA 1.303 56.161 54.840 0.030 0.000 0.752 165 L CB -0.832 41.274 42.059 0.079 0.000 0.899 165 L HN 0.259 nan 8.230 nan 0.000 0.433 166 A N 0.053 122.888 122.820 0.024 0.000 1.930 166 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 166 A C 2.277 179.869 177.584 0.013 0.000 1.175 166 A CA 1.241 53.293 52.037 0.026 0.000 0.627 166 A CB -0.524 18.479 19.000 0.005 0.000 0.815 166 A HN 0.341 nan 8.150 nan 0.000 0.443 167 L N -0.706 120.532 121.223 0.026 0.000 2.056 167 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 167 L C 2.517 179.414 176.870 0.044 0.000 1.078 167 L CA 1.458 56.316 54.840 0.030 0.000 0.749 167 L CB -0.505 41.608 42.059 0.091 0.000 0.901 167 L HN 0.451 nan 8.230 nan 0.000 0.433 168 E N -0.035 120.205 120.200 0.066 0.000 2.209 168 E HA -0.254 4.095 4.350 -0.001 0.000 0.196 168 E C 1.921 178.544 176.600 0.038 0.000 0.993 168 E CA 1.030 57.466 56.400 0.061 0.000 0.819 168 E CB -0.044 29.691 29.700 0.059 0.000 0.745 168 E HN 0.553 nan 8.360 nan 0.000 0.477 169 E N 0.573 120.790 120.200 0.029 0.000 2.153 169 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 169 E C 1.761 178.365 176.600 0.006 0.000 0.988 169 E CA 0.865 57.276 56.400 0.018 0.000 0.811 169 E CB 0.131 29.840 29.700 0.015 0.000 0.746 169 E HN 0.161 nan 8.360 nan 0.000 0.466 170 K N -0.135 120.261 120.400 -0.007 0.000 2.276 170 K HA 0.175 4.494 4.320 -0.001 0.000 0.198 170 K C 0.529 177.129 176.600 -0.002 0.000 1.052 170 K CA 0.516 56.789 56.287 -0.022 0.000 0.984 170 K CB 0.940 33.394 32.500 -0.076 0.000 0.836 170 K HN 0.073 nan 8.250 nan 0.000 0.490 171 I N 1.963 122.543 120.570 0.018 0.000 2.641 171 I HA 0.144 4.313 4.170 -0.001 0.000 0.275 171 I C -2.313 173.842 176.117 0.063 0.000 1.129 171 I CA -1.849 59.474 61.300 0.039 0.000 1.094 171 I CB 1.907 39.933 38.000 0.043 0.000 1.232 171 I HN -0.232 nan 8.210 nan 0.000 0.503 172 P HA -0.151 nan 4.420 nan 0.000 0.218 172 P C 0.629 177.968 177.300 0.065 0.000 1.146 172 P CA 1.436 64.567 63.100 0.052 0.000 0.813 172 P CB -0.018 31.703 31.700 0.036 0.000 0.778 173 N N -1.158 117.587 118.700 0.076 0.000 2.275 173 N HA 0.056 4.795 4.740 -0.001 0.000 0.236 173 N C 1.216 176.810 175.510 0.140 0.000 1.154 173 N CA -0.355 52.748 53.050 0.088 0.000 0.866 173 N CB -0.906 37.621 38.487 0.068 0.000 1.093 173 N HN 0.156 nan 8.380 nan 0.000 0.515 174 I N 0.285 120.958 120.570 0.172 0.000 2.454 174 I HA -0.088 4.082 4.170 -0.001 0.000 0.254 174 I C 1.283 177.649 176.117 0.415 0.000 1.156 174 I CA 1.001 62.465 61.300 0.273 0.000 1.433 174 I CB 0.269 38.432 38.000 0.272 0.000 1.082 174 I HN 0.123 nan 8.210 nan 0.000 0.432 175 L N -0.041 121.358 121.223 0.294 0.000 2.592 175 L HA -0.015 4.324 4.340 -0.001 0.000 0.227 175 L C 2.412 179.449 176.870 0.278 0.000 1.127 175 L CA 0.603 55.630 54.840 0.312 0.000 0.884 175 L CB -0.341 41.778 42.059 0.100 0.000 1.065 175 L HN 0.363 nan 8.230 nan 0.000 0.457 176 S N 1.198 117.006 115.700 0.181 0.000 2.393 176 S HA -0.335 4.134 4.470 -0.001 0.000 0.235 176 S C 1.883 176.469 174.600 -0.024 0.000 1.061 176 S CA 1.507 59.748 58.200 0.068 0.000 1.129 176 S CB -0.593 62.638 63.200 0.052 0.000 1.011 176 S HN 0.409 nan 8.310 nan 0.000 0.436 177 A N 0.028 122.760 122.820 -0.147 0.000 2.259 177 A HA 0.467 4.786 4.320 -0.001 0.000 0.208 177 A C 0.178 177.265 177.584 -0.828 0.000 1.201 177 A CA -0.135 51.600 52.037 -0.504 0.000 0.824 177 A CB -0.610 17.971 19.000 -0.698 0.000 0.838 177 A HN 0.518 nan 8.150 nan 0.000 0.485 178 F N -0.543 119.441 119.950 0.055 0.000 2.550 178 F HA 0.325 4.852 4.527 -0.001 0.000 0.348 178 F C -1.907 173.911 175.800 0.030 0.000 1.219 178 F CA -2.291 55.739 58.000 0.049 0.000 1.203 178 F CB 1.260 40.254 39.000 -0.010 0.000 1.436 178 F HN -0.001 nan 8.300 nan 0.000 0.541 179 P HA -0.176 nan 4.420 nan 0.000 0.215 179 P C 1.733 179.009 177.300 -0.040 0.000 1.153 179 P CA 1.551 64.656 63.100 0.009 0.000 0.853 179 P CB 0.138 31.806 31.700 -0.054 0.000 0.788 180 F N -0.533 119.440 119.950 0.038 0.000 2.113 180 F HA -0.095 4.432 4.527 -0.001 0.000 0.297 180 F C 2.529 178.343 175.800 0.023 0.000 1.103 180 F CA 1.194 59.207 58.000 0.022 0.000 1.248 180 F CB -1.367 37.629 39.000 -0.006 0.000 0.999 180 F HN -0.247 nan 8.300 nan 0.000 0.475 181 L N -0.568 120.772 121.223 0.195 0.000 2.131 181 L HA -0.260 4.079 4.340 -0.001 0.000 0.210 181 L C 2.377 179.296 176.870 0.082 0.000 1.092 181 L CA 1.318 56.186 54.840 0.045 0.000 0.759 181 L CB -0.686 41.282 42.059 -0.152 0.000 0.903 181 L HN 0.231 nan 8.230 nan 0.000 0.435 182 Q N -0.476 119.363 119.800 0.065 0.000 2.079 182 Q HA -0.246 4.093 4.340 -0.001 0.000 0.200 182 Q C 2.152 178.167 176.000 0.025 0.000 0.974 182 Q CA 1.551 57.373 55.803 0.031 0.000 0.840 182 Q CB -0.060 28.686 28.738 0.013 0.000 0.898 182 Q HN 0.450 nan 8.270 nan 0.000 0.430 183 E N -0.144 120.062 120.200 0.010 0.000 2.047 183 E HA -0.228 4.122 4.350 -0.001 0.000 0.191 183 E C 1.812 178.436 176.600 0.039 0.000 0.987 183 E CA 0.918 57.312 56.400 -0.009 0.000 0.799 183 E CB -0.119 29.538 29.700 -0.071 0.000 0.752 183 E HN 0.372 nan 8.360 nan 0.000 0.449 184 Y N 1.392 121.656 120.300 -0.060 0.000 2.151 184 Y HA -0.286 4.263 4.550 -0.001 0.000 0.284 184 Y C 2.348 178.200 175.900 -0.080 0.000 1.166 184 Y CA 2.329 60.385 58.100 -0.073 0.000 1.163 184 Y CB -0.608 37.825 38.460 -0.045 0.000 0.974 184 Y HN -0.006 nan 8.280 nan 0.000 0.511 185 T N -0.221 114.340 114.554 0.011 0.000 2.746 185 T HA -0.188 4.161 4.350 -0.001 0.000 0.267 185 T C 2.031 176.673 174.700 -0.097 0.000 1.039 185 T CA 1.692 63.741 62.100 -0.085 0.000 1.142 185 T CB -0.731 68.137 68.868 -0.000 0.000 0.866 185 T HN 0.232 nan 8.240 nan 0.000 0.444 186 V N 1.679 121.559 119.914 -0.057 0.000 2.261 186 V HA -0.201 3.918 4.120 -0.001 0.000 0.246 186 V C 2.507 178.558 176.094 -0.071 0.000 1.047 186 V CA 1.633 63.905 62.300 -0.048 0.000 1.015 186 V CB -0.469 31.332 31.823 -0.036 0.000 0.642 186 V HN 0.489 nan 8.190 nan 0.000 0.446 187 K N -0.201 120.136 120.400 -0.104 0.000 2.032 187 K HA -0.164 4.155 4.320 -0.001 0.000 0.209 187 K C 2.159 178.678 176.600 -0.135 0.000 1.048 187 K CA 1.487 57.702 56.287 -0.120 0.000 0.927 187 K CB -0.465 31.935 32.500 -0.166 0.000 0.712 187 K HN 0.351 nan 8.250 nan 0.000 0.441 188 L N 1.249 122.335 121.223 -0.227 0.000 2.042 188 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 188 L C 2.221 179.059 176.870 -0.054 0.000 1.076 188 L CA 1.232 55.958 54.840 -0.190 0.000 0.749 188 L CB -0.466 41.389 42.059 -0.340 0.000 0.893 188 L HN 0.163 nan 8.230 nan 0.000 0.432 189 S N -0.408 115.268 115.700 -0.041 0.000 2.547 189 S HA -0.055 4.414 4.470 -0.001 0.000 0.235 189 S C 1.367 175.983 174.600 0.028 0.000 0.980 189 S CA 0.570 58.791 58.200 0.035 0.000 0.941 189 S CB -0.288 62.941 63.200 0.049 0.000 0.763 189 S HN 0.484 nan 8.310 nan 0.000 0.532 190 N N 0.887 119.587 118.700 -0.001 0.000 2.353 190 N HA 0.213 4.952 4.740 -0.001 0.000 0.185 190 N C 0.060 175.578 175.510 0.014 0.000 1.098 190 N CA 0.109 53.161 53.050 0.004 0.000 0.872 190 N CB 0.248 38.731 38.487 -0.007 0.000 0.970 190 N HN 0.408 nan 8.380 nan 0.000 0.467 191 I N 2.817 123.402 120.570 0.024 0.000 2.683 191 I HA -0.013 4.156 4.170 -0.001 0.000 0.286 191 I C -1.132 175.006 176.117 0.035 0.000 1.175 191 I CA -1.346 59.977 61.300 0.039 0.000 1.429 191 I CB 0.862 38.897 38.000 0.059 0.000 1.371 191 I HN -0.161 nan 8.210 nan 0.000 0.569 192 P HA -0.211 nan 4.420 nan 0.000 0.215 192 P C 1.540 178.852 177.300 0.019 0.000 1.157 192 P CA 1.839 64.951 63.100 0.019 0.000 0.874 192 P CB -0.234 31.474 31.700 0.014 0.000 0.790 193 T N -2.313 112.251 114.554 0.016 0.000 2.746 193 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 193 T C 1.913 176.631 174.700 0.030 0.000 1.039 193 T CA 1.218 63.323 62.100 0.008 0.000 1.142 193 T CB -1.381 67.479 68.868 -0.014 0.000 0.866 193 T HN 0.043 nan 8.240 nan 0.000 0.444 194 I N 1.333 121.930 120.570 0.045 0.000 2.252 194 I HA -0.093 4.077 4.170 -0.001 0.000 0.245 194 I C 2.891 179.064 176.117 0.093 0.000 1.102 194 I CA 1.413 62.767 61.300 0.090 0.000 1.385 194 I CB -0.404 37.676 38.000 0.134 0.000 1.064 194 I HN 0.250 nan 8.210 nan 0.000 0.414 195 K N 1.409 121.844 120.400 0.058 0.000 2.074 195 K HA -0.216 4.104 4.320 -0.001 0.000 0.209 195 K C 2.299 178.911 176.600 0.020 0.000 1.048 195 K CA 1.591 57.900 56.287 0.036 0.000 0.926 195 K CB -0.014 32.498 32.500 0.021 0.000 0.713 195 K HN 0.214 nan 8.250 nan 0.000 0.444 196 R N -0.618 119.896 120.500 0.023 0.000 2.075 196 R HA -0.116 4.223 4.340 -0.001 0.000 0.232 196 R C 2.273 178.570 176.300 -0.004 0.000 1.126 196 R CA 1.532 57.635 56.100 0.004 0.000 0.963 196 R CB -0.446 29.857 30.300 0.005 0.000 0.858 196 R HN 0.210 nan 8.270 nan 0.000 0.435 197 F N 1.481 121.341 119.950 -0.151 0.000 2.161 197 F HA -0.134 4.393 4.527 -0.001 0.000 0.300 197 F C 1.733 177.392 175.800 -0.236 0.000 1.089 197 F CA 1.391 59.247 58.000 -0.241 0.000 1.282 197 F CB -0.080 38.690 39.000 -0.384 0.000 1.010 197 F HN -0.088 nan 8.300 nan 0.000 0.485 198 L N -0.525 120.620 121.223 -0.130 0.000 2.291 198 L HA -0.055 4.284 4.340 -0.001 0.000 0.214 198 L C 0.964 177.742 176.870 -0.154 0.000 1.120 198 L CA 0.467 55.212 54.840 -0.158 0.000 0.799 198 L CB -0.591 41.463 42.059 -0.009 0.000 0.925 198 L HN 0.038 nan 8.230 nan 0.000 0.446 199 E N -0.017 120.111 120.200 -0.120 0.000 2.369 199 E HA 0.148 4.497 4.350 -0.001 0.000 0.255 199 E C -2.156 174.361 176.600 -0.138 0.000 1.172 199 E CA -1.929 54.410 56.400 -0.102 0.000 0.932 199 E CB 0.204 29.865 29.700 -0.065 0.000 1.040 199 E HN -0.094 nan 8.360 nan 0.000 0.454 200 P HA 0.038 nan 4.420 nan 0.000 0.269 200 P C 0.174 177.411 177.300 -0.105 0.000 1.209 200 P CA 0.662 63.698 63.100 -0.106 0.000 0.776 200 P CB 0.501 32.156 31.700 -0.075 0.000 0.876 201 G N 0.982 109.716 108.800 -0.111 0.000 2.136 201 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.242 201 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.242 201 G C 0.344 175.170 174.900 -0.123 0.000 0.989 201 G CA 0.318 45.358 45.100 -0.099 0.000 0.682 201 G HN 0.785 nan 8.290 nan 0.000 0.522 202 S N -1.094 114.497 115.700 -0.182 0.000 2.681 202 S HA 0.640 5.110 4.470 -0.001 0.000 0.270 202 S C 0.969 175.454 174.600 -0.191 0.000 1.209 202 S CA -0.055 58.017 58.200 -0.213 0.000 0.988 202 S CB 1.449 64.409 63.200 -0.401 0.000 1.006 202 S HN 0.254 nan 8.310 nan 0.000 0.558 203 K N -0.154 120.188 120.400 -0.097 0.000 2.458 203 K HA 0.120 4.440 4.320 -0.001 0.000 0.194 203 K C 0.369 176.997 176.600 0.046 0.000 1.024 203 K CA -0.082 56.224 56.287 0.032 0.000 1.108 203 K CB -0.048 32.493 32.500 0.070 0.000 0.846 203 K HN 0.544 nan 8.250 nan 0.000 0.518 204 K N 2.365 122.531 120.400 -0.389 0.000 2.484 204 K HA -0.055 4.264 4.320 -0.001 0.000 0.280 204 K C -0.397 176.046 176.600 -0.262 0.000 1.013 204 K CA 0.477 56.367 56.287 -0.663 0.000 1.029 204 K CB 0.517 32.036 32.500 -1.634 0.000 0.902 204 K HN -0.210 nan 8.250 nan 0.000 0.481 205 K N 4.902 125.244 120.400 -0.096 0.000 2.118 205 K HA 0.414 4.733 4.320 -0.001 0.000 0.254 205 K C -2.418 174.136 176.600 -0.077 0.000 0.961 205 K CA -2.071 54.175 56.287 -0.069 0.000 0.876 205 K CB 1.400 33.884 32.500 -0.026 0.000 1.077 205 K HN 0.541 nan 8.250 nan 0.000 0.440 206 P HA 0.285 nan 4.420 nan 0.000 0.276 206 P C -2.634 174.611 177.300 -0.091 0.000 1.252 206 P CA -1.830 61.221 63.100 -0.082 0.000 0.802 206 P CB -0.449 31.201 31.700 -0.083 0.000 1.035 207 P HA 0.199 nan 4.420 nan 0.000 0.271 207 P C -2.195 175.048 177.300 -0.095 0.000 1.216 207 P CA -1.214 61.848 63.100 -0.062 0.000 0.771 207 P CB -1.228 30.457 31.700 -0.026 0.000 0.864 208 P HA 0.058 nan 4.420 nan 0.000 0.268 208 P C -0.725 176.565 177.300 -0.017 0.000 1.204 208 P CA 0.249 63.267 63.100 -0.137 0.000 0.768 208 P CB 0.376 32.009 31.700 -0.112 0.000 0.842 209 D N -0.105 120.316 120.400 0.036 0.000 2.442 209 D HA 0.136 4.776 4.640 -0.001 0.000 0.254 209 D C 1.058 177.395 176.300 0.061 0.000 1.069 209 D CA -0.777 53.246 54.000 0.038 0.000 1.017 209 D CB 0.483 41.300 40.800 0.029 0.000 1.172 209 D HN 0.231 nan 8.370 nan 0.000 0.561 210 E N -0.228 119.993 120.200 0.036 0.000 2.171 210 E HA -0.182 4.168 4.350 -0.001 0.000 0.197 210 E C 1.660 178.292 176.600 0.054 0.000 0.997 210 E CA 0.988 57.410 56.400 0.037 0.000 0.810 210 E CB -0.048 29.669 29.700 0.028 0.000 0.738 210 E HN 0.550 nan 8.360 nan 0.000 0.467 211 I N 0.149 120.754 120.570 0.060 0.000 2.162 211 I HA -0.246 3.923 4.170 -0.001 0.000 0.238 211 I C 2.423 178.584 176.117 0.073 0.000 1.076 211 I CA 1.157 62.491 61.300 0.058 0.000 1.353 211 I CB -1.088 36.940 38.000 0.048 0.000 1.063 211 I HN 0.171 nan 8.210 nan 0.000 0.408 212 Y N 1.143 121.432 120.300 -0.019 0.000 2.102 212 Y HA -0.312 4.237 4.550 -0.001 0.000 0.280 212 Y C 2.444 178.352 175.900 0.014 0.000 1.178 212 Y CA 1.994 60.086 58.100 -0.013 0.000 1.146 212 Y CB -0.683 37.766 38.460 -0.019 0.000 0.968 212 Y HN -0.011 nan 8.280 nan 0.000 0.504 213 V N 0.619 120.518 119.914 -0.025 0.000 2.287 213 V HA -0.326 3.794 4.120 -0.001 0.000 0.248 213 V C 2.536 178.624 176.094 -0.010 0.000 1.053 213 V CA 2.255 64.475 62.300 -0.134 0.000 1.027 213 V CB -0.794 30.961 31.823 -0.114 0.000 0.646 213 V HN 0.252 nan 8.190 nan 0.000 0.447 214 R N 0.600 121.153 120.500 0.088 0.000 2.080 214 R HA -0.147 4.193 4.340 -0.001 0.000 0.236 214 R C 2.437 178.782 176.300 0.076 0.000 1.137 214 R CA 2.469 58.664 56.100 0.158 0.000 0.943 214 R CB -1.492 28.857 30.300 0.081 0.000 0.846 214 R HN 0.534 nan 8.270 nan 0.000 0.431 215 T N 0.776 115.308 114.554 -0.036 0.000 2.720 215 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 215 T C 1.829 176.419 174.700 -0.182 0.000 1.037 215 T CA 1.874 63.913 62.100 -0.103 0.000 1.144 215 T CB -0.529 68.261 68.868 -0.130 0.000 0.864 215 T HN 0.300 nan 8.240 nan 0.000 0.444 216 V N -0.701 119.039 119.914 -0.291 0.000 2.343 216 V HA -0.180 3.939 4.120 -0.001 0.000 0.247 216 V C 2.107 178.137 176.094 -0.107 0.000 1.051 216 V CA 1.432 63.561 62.300 -0.285 0.000 1.036 216 V CB -1.311 30.299 31.823 -0.356 0.000 0.654 216 V HN 0.386 nan 8.190 nan 0.000 0.451 217 Y N 2.257 122.545 120.300 -0.020 0.000 2.207 217 Y HA -0.131 4.419 4.550 -0.001 0.000 0.287 217 Y C 2.516 178.382 175.900 -0.055 0.000 1.156 217 Y CA 2.076 60.176 58.100 0.001 0.000 1.182 217 Y CB -1.138 37.339 38.460 0.028 0.000 0.979 217 Y HN 0.427 nan 8.280 nan 0.000 0.521 218 N N -0.321 118.424 118.700 0.075 0.000 2.309 218 N HA -0.100 4.640 4.740 -0.001 0.000 0.182 218 N C 1.397 176.820 175.510 -0.145 0.000 1.018 218 N CA 1.126 54.161 53.050 -0.026 0.000 0.876 218 N CB -0.166 38.300 38.487 -0.035 0.000 0.972 218 N HN 0.308 nan 8.380 nan 0.000 0.434 219 I N -0.504 119.880 120.570 -0.310 0.000 3.226 219 I HA 0.043 4.212 4.170 -0.001 0.000 0.277 219 I C -0.233 175.550 176.117 -0.556 0.000 1.243 219 I CA 0.458 61.416 61.300 -0.569 0.000 1.459 219 I CB 0.141 37.561 38.000 -0.967 0.000 1.093 219 I HN -0.050 nan 8.210 nan 0.000 0.453 220 F N 0.000 119.890 119.950 -0.101 0.000 2.286 220 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 220 F CA 0.000 57.947 58.000 -0.088 0.000 1.383 220 F CB 0.000 38.924 39.000 -0.127 0.000 1.145 220 F HN 0.000 nan 8.300 nan 0.000 0.574