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_A 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 0.053 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 -0.102 63.059 63.100 0.103 0.000 0.772 5 P CB 0.620 32.375 31.700 0.091 0.000 0.855 6 K N 2.425 122.847 120.400 0.037 0.000 2.413 6 K HA 0.430 4.749 4.320 -0.002 0.000 0.257 6 K C -1.411 175.127 176.600 -0.104 0.000 0.946 6 K CA -0.710 55.553 56.287 -0.041 0.000 0.823 6 K CB 0.589 33.057 32.500 -0.053 0.000 1.109 6 K HN 0.199 nan 8.250 nan 0.000 0.427 7 L N 5.021 126.136 121.223 -0.181 0.000 2.272 7 L HA 0.300 4.639 4.340 -0.002 0.000 0.289 7 L C -0.297 176.400 176.870 -0.289 0.000 1.032 7 L CA -0.249 54.497 54.840 -0.157 0.000 0.810 7 L CB 1.060 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 4.466 123.586 119.070 0.083 0.000 2.556 8 H HA 0.478 5.033 4.556 -0.002 0.000 0.310 8 H C -1.236 174.301 175.328 0.348 0.000 1.057 8 H CA -0.270 55.865 56.048 0.145 0.000 1.264 8 H CB 1.373 31.197 29.762 0.102 0.000 1.404 8 H HN 0.504 nan 8.280 nan 0.000 0.462 9 Y N 2.428 122.876 120.300 0.247 0.000 2.765 9 Y HA 0.099 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 1.361 39.996 38.460 0.292 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 -0.862 176.606 177.300 0.280 0.000 1.233 10 P CA 0.102 63.268 63.100 0.110 0.000 0.789 10 P CB 0.464 32.135 31.700 -0.047 0.000 0.951 11 N N 0.666 119.319 118.700 -0.079 0.000 2.663 11 N HA 0.371 5.111 4.740 -0.002 0.000 0.250 11 N C -0.297 175.130 175.510 -0.139 0.000 1.129 11 N CA 0.208 52.895 53.050 -0.606 0.000 0.995 11 N CB -0.933 36.807 38.487 -1.245 0.000 1.324 11 N HN 0.553 nan 8.380 nan 0.000 0.512 12 G N 1.603 110.434 108.800 0.052 0.000 2.441 12 G HA2 0.164 4.123 3.960 -0.002 0.000 0.294 12 G HA3 0.164 4.123 3.960 -0.002 0.000 0.294 12 G C 0.280 175.178 174.900 -0.003 0.000 1.393 12 G CA -0.670 44.309 45.100 -0.202 0.000 0.796 12 G HN 0.334 nan 8.290 nan 0.000 0.494 13 R N -0.319 120.066 120.500 -0.191 0.000 2.078 13 R HA 0.235 4.574 4.340 -0.002 0.000 0.224 13 R C 2.237 178.649 176.300 0.187 0.000 1.149 13 R CA 1.829 57.940 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 -0.002 0.000 0.318 14 G HA3 -0.410 3.549 3.960 -0.002 0.000 0.318 14 G C 0.555 175.590 174.900 0.225 0.000 1.295 14 G CA 0.955 46.334 45.100 0.465 0.000 0.999 14 G HN 0.433 nan 8.290 nan 0.000 0.548 15 R N -0.662 119.948 120.500 0.182 0.000 2.246 15 R HA 0.213 4.553 4.340 -0.002 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 -0.002 0.000 0.264 16 M C 1.693 177.884 176.300 -0.182 0.000 1.073 16 M CA 1.508 56.496 55.300 -0.520 0.000 1.111 16 M CB 0.088 32.089 32.600 -0.999 0.000 1.401 16 M HN -0.123 nan 8.290 nan 0.000 0.448 17 E N -0.396 119.776 120.200 -0.047 0.000 2.130 17 E HA -0.160 4.189 4.350 -0.002 0.000 0.196 17 E C 1.719 178.456 176.600 0.229 0.000 0.998 17 E CA 1.928 58.412 56.400 0.140 0.000 0.806 17 E CB -0.168 29.660 29.700 0.214 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 -0.002 0.000 0.228 18 S C 2.063 176.684 174.600 0.035 0.000 1.027 18 S CA 1.189 59.432 58.200 0.072 0.000 0.991 18 S CB -0.312 62.869 63.200 -0.031 0.000 0.823 18 S HN 0.146 nan 8.310 nan 0.000 0.469 19 V N 2.339 122.221 119.914 -0.053 0.000 2.343 19 V HA -0.187 3.932 4.120 -0.002 0.000 0.247 19 V C 2.480 178.449 176.094 -0.209 0.000 1.051 19 V CA 1.672 63.891 62.300 -0.135 0.000 1.036 19 V CB -0.714 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 -1.255 119.143 120.500 -0.171 0.000 2.073 20 R HA -0.207 4.132 4.340 -0.002 0.000 0.234 20 R C 2.163 178.271 176.300 -0.320 0.000 1.134 20 R CA 2.163 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 0.528 121.611 121.300 -0.362 0.000 2.318 21 W HA -0.223 4.436 4.660 -0.002 0.000 0.313 21 W C 2.237 178.486 176.519 -0.451 0.000 1.221 21 W CA 1.258 58.258 57.345 -0.575 0.000 1.266 21 W CB -0.546 28.757 29.460 -0.263 0.000 1.150 21 W HN -0.135 nan 8.180 nan 0.000 0.496 22 V N 0.181 120.074 119.914 -0.035 0.000 2.307 22 V HA -0.299 3.820 4.120 -0.002 0.000 0.245 22 V C 2.145 178.146 176.094 -0.155 0.000 1.045 22 V CA 1.643 63.893 62.300 -0.083 0.000 1.024 22 V CB -1.114 30.662 31.823 -0.079 0.000 0.651 22 V HN 0.167 nan 8.190 nan 0.000 0.449 23 L N 0.131 121.247 121.223 -0.178 0.000 1.990 23 L HA -0.245 4.094 4.340 -0.002 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 -0.863 41.105 42.059 -0.153 0.000 0.889 23 L HN 0.382 nan 8.230 nan 0.000 0.432 24 A N -0.142 122.593 122.820 -0.142 0.000 1.892 24 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 24 A C 2.500 179.964 177.584 -0.199 0.000 1.188 24 A CA 2.134 54.044 52.037 -0.213 0.000 0.631 24 A CB -0.911 17.711 19.000 -0.630 0.000 0.822 24 A HN 0.465 nan 8.150 nan 0.000 0.447 25 A N -0.358 122.329 122.820 -0.222 0.000 1.908 25 A HA 0.158 4.477 4.320 -0.002 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 -0.923 18.055 19.000 -0.037 0.000 0.818 25 A HN 1.219 nan 8.150 nan 0.000 0.445 26 A N -1.714 121.010 122.820 -0.160 0.000 2.239 26 A HA 0.379 4.699 4.320 -0.002 0.000 0.209 26 A C 1.834 179.307 177.584 -0.185 0.000 1.171 26 A CA 1.263 53.163 52.037 -0.227 0.000 0.768 26 A CB -1.133 17.573 19.000 -0.491 0.000 0.790 26 A HN 1.956 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 -0.002 0.000 0.248 27 G HA3 -0.202 3.758 3.960 -0.002 0.000 0.248 27 G C 0.118 174.987 174.900 -0.051 0.000 0.991 27 G CA 0.234 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 0.628 120.504 119.914 -0.064 0.000 2.432 28 V HA 0.413 4.532 4.120 -0.002 0.000 0.275 28 V C 0.710 176.864 176.094 0.100 0.000 1.043 28 V CA -0.514 61.793 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 3.787 124.020 120.200 0.054 0.000 2.313 29 E HA 0.637 4.986 4.350 -0.002 0.000 0.272 29 E C -1.002 175.646 176.600 0.081 0.000 1.038 29 E CA -0.207 56.170 56.400 -0.039 0.000 0.863 29 E CB 1.394 31.047 29.700 -0.079 0.000 1.060 29 E HN 0.594 nan 8.360 nan 0.000 0.402 30 F N -0.808 119.130 119.950 -0.020 0.000 2.711 30 F HA 0.495 5.021 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 0.467 5.107 4.640 -0.002 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 2.245 43.026 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 -0.002 0.000 0.269 32 E C -1.078 175.131 176.600 -0.651 0.000 0.877 32 E CA -0.559 55.614 56.400 -0.378 0.000 0.755 32 E CB 2.804 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 3.237 123.035 120.200 -0.669 0.000 2.207 33 E HA 0.225 4.574 4.350 -0.002 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 0.563 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 3.364 123.331 119.950 0.029 0.000 2.484 34 F HA 0.213 4.739 4.527 -0.002 0.000 0.360 34 F C 0.455 176.277 175.800 0.037 0.000 1.101 34 F CA -0.411 57.622 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 3.713 125.098 121.223 0.270 0.000 2.292 35 L HA 0.332 4.671 4.340 -0.002 0.000 0.284 35 L C 0.659 177.538 176.870 0.016 0.000 1.065 35 L CA -0.006 54.881 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 0.330 120.516 120.200 -0.024 0.000 2.453 36 E HA 0.085 4.434 4.350 -0.002 0.000 0.211 36 E C 0.091 176.626 176.600 -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 30.844 29.700 -0.005 0.000 1.080 36 E HN 0.756 nan 8.360 nan 0.000 0.512 37 T N -2.247 112.227 114.554 -0.134 0.000 2.864 37 T HA 0.373 4.722 4.350 -0.002 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 4.191 4.320 -0.002 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 32.082 32.500 -0.342 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 -0.002 0.000 0.194 39 E C 1.883 178.486 176.600 0.006 0.000 0.997 39 E CA 1.757 58.160 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 0.168 119.942 119.800 -0.043 0.000 2.170 40 Q HA -0.167 4.172 4.340 -0.002 0.000 0.203 40 Q C 2.312 178.303 176.000 -0.015 0.000 0.976 40 Q CA 1.065 56.864 55.803 -0.008 0.000 0.858 40 Q CB -0.205 28.529 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 -0.002 0.000 0.206 41 L C 1.879 178.747 176.870 -0.002 0.000 1.074 41 L CA 1.768 56.541 54.840 -0.113 0.000 0.745 41 L CB -0.661 41.236 42.059 -0.271 0.000 0.898 41 L HN 0.092 nan 8.230 nan 0.000 0.433 42 Y N 0.863 121.175 120.300 0.019 0.000 2.151 42 Y HA -0.278 4.271 4.550 -0.002 0.000 0.284 42 Y C 2.475 178.399 175.900 0.039 0.000 1.166 42 Y CA 1.790 59.907 58.100 0.029 0.000 1.163 42 Y CB -0.902 37.569 38.460 0.018 0.000 0.974 42 Y HN 0.321 nan 8.280 nan 0.000 0.511 43 K N -0.886 119.650 120.400 0.226 0.000 2.147 43 K HA -0.152 4.167 4.320 -0.002 0.000 0.205 43 K C 1.966 178.673 176.600 0.178 0.000 1.049 43 K CA 1.168 57.553 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 -0.002 0.000 0.207 44 L C 2.176 179.188 176.870 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 -1.052 118.850 119.800 0.171 0.000 2.016 45 Q HA -0.242 4.097 4.340 -0.002 0.000 0.200 45 Q C 1.892 177.938 176.000 0.076 0.000 0.978 45 Q CA 1.748 57.632 55.803 0.136 0.000 0.833 45 Q CB -0.188 28.670 28.738 0.199 0.000 0.895 45 Q HN 0.531 nan 8.270 nan 0.000 0.427 46 D N -0.182 120.274 120.400 0.095 0.000 2.133 46 D HA -0.140 4.499 4.640 -0.002 0.000 0.195 46 D C 1.586 177.862 176.300 -0.039 0.000 0.997 46 D CA 1.504 55.522 54.000 0.029 0.000 0.840 46 D CB -0.349 40.476 40.800 0.041 0.000 0.947 46 D HN 0.301 nan 8.370 nan 0.000 0.452 47 G N -1.127 107.640 108.800 -0.055 0.000 2.956 47 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.207 47 G HA3 -0.111 3.848 3.960 -0.002 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 -0.346 0.000 2.780 48 N HA -0.131 4.608 4.740 -0.002 0.000 0.248 48 N C 0.344 175.643 175.510 -0.351 0.000 1.102 48 N CA 0.846 53.724 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 -0.494 118.541 119.070 -0.059 0.000 2.547 49 H HA 0.223 4.778 4.556 -0.002 0.000 0.272 49 H C 0.865 176.136 175.328 -0.096 0.000 0.971 49 H CA 0.304 56.298 56.048 -0.091 0.000 1.245 49 H CB 0.881 30.564 29.762 -0.132 0.000 1.440 49 H HN 0.234 nan 8.280 nan 0.000 0.540 50 L N 2.302 123.557 121.223 0.053 0.000 2.264 50 L HA 0.061 4.401 4.340 -0.002 0.000 0.287 50 L C 1.375 178.214 176.870 -0.052 0.000 1.039 50 L CA -0.397 54.456 54.840 0.022 0.000 0.829 50 L CB 1.754 43.856 42.059 0.071 0.000 1.211 50 L HN 0.041 nan 8.230 nan 0.000 0.427 51 L N 3.695 124.830 121.223 -0.147 0.000 2.051 51 L HA -0.192 4.147 4.340 -0.002 0.000 0.214 51 L C 1.159 177.737 176.870 -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 41.479 42.059 -0.568 0.000 0.890 51 L HN 0.469 nan 8.230 nan 0.000 0.433 52 F N -0.844 119.120 119.950 0.023 0.000 2.735 52 F HA 0.278 4.803 4.527 -0.002 0.000 0.308 52 F C 0.794 176.613 175.800 0.033 0.000 1.112 52 F CA -0.563 57.451 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 -0.786 119.102 119.800 0.148 0.000 2.424 53 Q HA -0.229 4.110 4.340 -0.002 0.000 0.234 53 Q C -0.243 175.846 176.000 0.149 0.000 0.748 53 Q CA 0.908 56.794 55.803 0.138 0.000 1.286 53 Q CB -1.922 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 -0.368 119.525 119.800 0.155 0.000 2.496 54 Q HA 0.775 5.114 4.340 -0.002 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 2.919 55 V HA 0.665 4.784 4.120 -0.002 0.000 0.316 55 V C -2.571 173.703 176.094 0.300 0.000 1.077 55 V CA -2.541 59.928 62.300 0.283 0.000 0.977 55 V CB 0.921 32.993 31.823 0.415 0.000 1.039 55 V HN 0.580 nan 8.190 nan 0.000 0.441 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 2.792 122.512 119.600 0.200 0.000 2.386 57 M HA 0.405 4.884 4.480 -0.002 0.000 0.293 57 M C -2.020 174.386 176.300 0.177 0.000 1.120 57 M CA -0.879 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 4.086 124.065 119.914 0.108 0.000 2.638 58 V HA 0.410 4.529 4.120 -0.002 0.000 0.306 58 V C -0.719 175.420 176.094 0.075 0.000 1.052 58 V CA -0.728 61.626 62.300 0.090 0.000 0.885 58 V CB 2.316 34.147 31.823 0.012 0.000 0.999 58 V HN 0.810 nan 8.190 nan 0.000 0.424 59 E N 5.106 125.368 120.200 0.105 0.000 2.081 59 E HA 0.639 4.988 4.350 -0.002 0.000 0.281 59 E C -0.798 175.832 176.600 0.051 0.000 0.986 59 E CA -0.192 56.251 56.400 0.071 0.000 0.796 59 E CB 2.299 32.059 29.700 0.099 0.000 1.085 59 E HN 0.565 nan 8.360 nan 0.000 0.398 60 I N 2.008 122.592 120.570 0.024 0.000 2.752 60 I HA 0.123 4.292 4.170 -0.002 0.000 0.295 60 I C -1.178 174.957 176.117 0.030 0.000 1.219 60 I CA -0.486 60.847 61.300 0.055 0.000 1.030 60 I CB 1.779 39.837 38.000 0.095 0.000 1.259 60 I HN 0.351 nan 8.210 nan 0.000 0.423 61 D N 5.409 125.858 120.400 0.082 0.000 2.751 61 D HA -0.189 4.450 4.640 -0.002 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 -1.256 39.648 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 -0.002 0.000 0.260 62 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.260 62 G C 0.332 175.222 174.900 -0.017 0.000 0.976 62 G CA 0.825 45.929 45.100 0.006 0.000 0.655 62 G HN 0.463 nan 8.290 nan 0.000 0.533 63 M N -0.922 118.649 119.600 -0.049 0.000 2.762 63 M HA 0.598 5.077 4.480 -0.002 0.000 0.306 63 M C 0.116 176.383 176.300 -0.055 0.000 1.223 63 M CA -0.664 54.590 55.300 -0.076 0.000 0.896 63 M CB 1.828 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 2.303 122.672 120.400 -0.051 0.000 2.499 64 K HA 0.495 4.814 4.320 -0.002 0.000 0.215 64 K C -1.369 175.204 176.600 -0.046 0.000 1.041 64 K CA -0.186 56.085 56.287 -0.027 0.000 1.031 64 K CB 0.340 32.835 32.500 -0.008 0.000 1.479 64 K HN 0.537 nan 8.250 nan 0.000 0.518 65 L N 2.527 123.716 121.223 -0.055 0.000 2.417 65 L HA 0.409 4.748 4.340 -0.002 0.000 0.268 65 L C 0.474 177.345 176.870 0.002 0.000 1.158 65 L CA -0.794 54.016 54.840 -0.050 0.000 0.819 65 L CB 0.730 42.742 42.059 -0.080 0.000 1.112 65 L HN 0.225 nan 8.230 nan 0.000 0.458 66 V N -0.439 119.489 119.914 0.023 0.000 3.102 66 V HA 0.594 4.713 4.120 -0.002 0.000 0.312 66 V C -1.076 175.072 176.094 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 33.801 31.823 0.092 0.000 1.056 66 V HN 0.847 nan 8.190 nan 0.000 0.436 67 Q N 0.941 120.798 119.800 0.096 0.000 2.476 67 Q HA -0.126 4.213 4.340 -0.002 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 27.126 28.738 0.086 0.000 0.751 67 Q HN 1.230 nan 8.270 nan 0.000 0.317 68 T N 1.778 116.325 114.554 -0.011 0.000 2.620 68 T HA -0.269 4.080 4.350 -0.002 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 0.962 121.385 120.500 -0.128 0.000 2.120 69 R HA 0.001 4.340 4.340 -0.002 0.000 0.234 69 R C 2.922 178.904 176.300 -0.531 0.000 1.123 69 R CA 1.449 57.369 56.100 -0.300 0.000 0.975 69 R CB -0.347 29.828 30.300 -0.209 0.000 0.866 69 R HN 0.287 nan 8.270 nan 0.000 0.446 70 S N 0.910 116.483 115.700 -0.212 0.000 2.383 70 S HA -0.039 4.430 4.470 -0.002 0.000 0.227 70 S C 1.973 176.582 174.600 0.014 0.000 1.026 70 S CA 0.894 59.063 58.200 -0.051 0.000 0.981 70 S CB -0.117 63.122 63.200 0.065 0.000 0.818 70 S HN 0.192 nan 8.310 nan 0.000 0.472 71 I N 1.559 122.120 120.570 -0.015 0.000 2.179 71 I HA -0.186 3.983 4.170 -0.002 0.000 0.242 71 I C 2.098 178.250 176.117 0.057 0.000 1.088 71 I CA 1.133 62.457 61.300 0.040 0.000 1.357 71 I CB -0.418 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 -0.002 0.000 0.210 72 L C 2.592 179.483 176.870 0.036 0.000 1.073 72 L CA 1.752 56.553 54.840 -0.065 0.000 0.748 72 L CB -1.085 40.885 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 2.136 177.619 175.328 0.257 0.000 1.090 73 H CA 1.606 57.800 56.048 0.244 0.000 1.327 73 H CB -0.120 29.855 29.762 0.356 0.000 1.383 73 H HN 0.261 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 4.303 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 0.128 120.762 120.570 0.107 0.000 2.226 75 I HA -0.339 3.830 4.170 -0.002 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 -0.002 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 18.287 19.000 -0.130 0.000 0.822 76 A HN 0.338 nan 8.150 nan 0.000 0.444 77 D N -0.604 119.886 120.400 0.150 0.000 2.219 77 D HA -0.059 4.580 4.640 -0.002 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 -0.002 0.000 0.193 78 K C 0.284 176.552 176.600 -0.555 0.000 1.030 78 K CA 0.403 56.409 56.287 -0.469 0.000 1.026 78 K CB -0.025 32.069 32.500 -0.677 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 4.768 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 -0.328 55.686 56.048 -0.057 0.000 0.934 79 H CB -0.019 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 1.422 120.150 118.700 0.046 0.000 2.721 80 N HA -0.188 4.551 4.740 -0.002 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 -0.469 120.787 121.223 0.055 0.000 2.910 81 L HA 0.258 4.597 4.340 -0.002 0.000 0.252 81 L C 0.404 177.282 176.870 0.013 0.000 1.195 81 L CA -0.179 54.662 54.840 0.001 0.000 1.003 81 L CB 0.187 42.221 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 1.150 176.931 175.800 -0.032 0.000 1.146 82 F CA -0.531 57.458 58.000 -0.019 0.000 1.265 82 F CB 0.177 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 0.192 0.000 2.698 83 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.225 83 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.225 83 G C 0.520 175.446 174.900 0.042 0.000 1.345 83 G CA -0.226 44.934 45.100 0.099 0.000 0.871 83 G HN 0.252 nan 8.290 nan 0.000 0.540 84 K N 0.201 120.609 120.400 0.012 0.000 2.477 84 K HA 0.206 4.525 4.320 -0.002 0.000 0.208 84 K C 0.400 176.986 176.600 -0.022 0.000 1.117 84 K CA 0.578 56.860 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 0.892 nan 8.250 nan 0.000 0.570 85 N N -1.629 117.055 118.700 -0.028 0.000 3.185 85 N HA 0.001 4.740 4.740 -0.002 0.000 0.238 85 N C 0.121 175.594 175.510 -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 38.753 38.487 -0.027 0.000 1.413 85 N HN -0.205 nan 8.380 nan 0.000 0.511 86 L N 0.321 121.502 121.223 -0.071 0.000 2.051 86 L HA -0.096 4.243 4.340 -0.002 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 -0.019 120.356 120.400 -0.042 0.000 2.032 87 K HA -0.176 4.143 4.320 -0.002 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 0.389 120.580 120.200 -0.014 0.000 2.031 88 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 88 E C 2.311 178.917 176.600 0.010 0.000 0.994 88 E CA 0.822 57.226 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 0.465 120.962 120.500 -0.005 0.000 2.103 89 R HA -0.171 4.168 4.340 -0.002 0.000 0.242 89 R C 2.278 178.573 176.300 -0.009 0.000 1.142 89 R CA 2.035 58.121 56.100 -0.022 0.000 0.960 89 R CB -0.262 29.892 30.300 -0.243 0.000 0.858 89 R HN 0.140 nan 8.270 nan 0.000 0.439 90 T N 1.247 115.762 114.554 -0.066 0.000 2.746 90 T HA -0.133 4.216 4.350 -0.002 0.000 0.267 90 T C 1.786 176.418 174.700 -0.113 0.000 1.039 90 T CA 1.393 63.452 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 4.324 4.340 -0.002 0.000 0.206 91 L C 2.528 178.951 176.870 -0.746 0.000 1.074 91 L CA 1.214 55.744 54.840 -0.517 0.000 0.745 91 L CB -0.564 41.248 42.059 -0.411 0.000 0.898 91 L HN 0.252 nan 8.230 nan 0.000 0.433 92 I N -0.149 120.259 120.570 -0.270 0.000 2.208 92 I HA -0.321 3.848 4.170 -0.002 0.000 0.245 92 I C 2.327 178.462 176.117 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 0.126 0.000 2.084 93 D HA -0.201 4.438 4.640 -0.002 0.000 0.194 93 D C 2.321 178.691 176.300 0.116 0.000 0.990 93 D CA 1.706 55.813 54.000 0.177 0.000 0.826 93 D CB -0.083 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 -0.002 0.000 0.261 94 M C 2.151 178.629 176.300 0.296 0.000 1.066 94 M CA 1.095 56.461 55.300 0.111 0.000 1.107 94 M CB -0.378 32.254 32.600 0.054 0.000 1.356 94 M HN 0.116 nan 8.290 nan 0.000 0.406 95 Y N -0.121 120.297 120.300 0.197 0.000 2.181 95 Y HA -0.154 4.395 4.550 -0.001 0.000 0.288 95 Y C 2.586 178.611 175.900 0.208 0.000 1.146 95 Y CA 0.744 59.016 58.100 0.286 0.000 1.164 95 Y CB -1.517 37.114 38.460 0.285 0.000 0.982 95 Y HN -0.018 nan 8.280 nan 0.000 0.515 96 V N 0.335 120.430 119.914 0.301 0.000 2.295 96 V HA -0.245 3.874 4.120 -0.002 0.000 0.246 96 V C 2.322 178.498 176.094 0.137 0.000 1.049 96 V CA 2.041 64.432 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 -0.002 0.000 0.193 97 E C 2.346 179.027 176.600 0.136 0.000 0.989 97 E CA 1.519 57.999 56.400 0.133 0.000 0.800 97 E CB -0.788 28.993 29.700 0.135 0.000 0.746 97 E HN 0.624 nan 8.360 nan 0.000 0.452 98 G N 1.078 110.008 108.800 0.217 0.000 2.446 98 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.217 98 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.217 98 G C 1.703 176.652 174.900 0.081 0.000 1.168 98 G CA 1.627 46.898 45.100 0.285 0.000 0.771 98 G HN 0.250 nan 8.290 nan 0.000 0.551 99 T N 1.647 116.255 114.554 0.090 0.000 2.684 99 T HA -0.063 4.286 4.350 -0.002 0.000 0.267 99 T C 2.385 176.990 174.700 -0.159 0.000 1.036 99 T CA 0.956 62.998 62.100 -0.097 0.000 1.148 99 T CB -0.270 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 -0.002 0.000 0.213 100 L C 2.268 179.096 176.870 -0.070 0.000 1.100 100 L CA 1.110 55.913 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 -0.322 120.034 120.400 -0.074 0.000 2.219 101 D HA -0.134 4.505 4.640 -0.002 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 0.117 40.940 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 0.039 4.378 4.340 -0.002 0.000 0.204 102 L C 1.944 178.702 176.870 -0.186 0.000 1.076 102 L CA 1.068 55.689 54.840 -0.364 0.000 0.753 102 L CB -0.811 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 0.023 121.147 121.223 -0.164 0.000 2.129 103 L HA -0.216 4.123 4.340 -0.002 0.000 0.212 103 L C 2.405 179.253 176.870 -0.037 0.000 1.087 103 L CA 1.822 56.606 54.840 -0.092 0.000 0.757 103 L CB -0.712 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 -0.357 119.825 120.200 -0.031 0.000 2.130 104 E HA -0.234 4.115 4.350 -0.002 0.000 0.196 104 E C 2.122 178.748 176.600 0.043 0.000 0.998 104 E CA 1.642 58.050 56.400 0.014 0.000 0.806 104 E CB -0.396 29.311 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 -0.002 0.000 0.210 105 L C 2.232 179.150 176.870 0.080 0.000 1.076 105 L CA 0.678 55.549 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 -0.209 121.035 121.223 0.035 0.000 2.056 106 L HA -0.163 4.176 4.340 -0.002 0.000 0.207 106 L C 2.500 179.446 176.870 0.126 0.000 1.078 106 L CA 1.786 56.651 54.840 0.042 0.000 0.749 106 L CB -0.818 41.243 42.059 0.004 0.000 0.901 106 L HN 0.222 nan 8.230 nan 0.000 0.433 107 I N -0.652 119.993 120.570 0.126 0.000 2.208 107 I HA -0.366 3.803 4.170 -0.002 0.000 0.245 107 I C 2.483 178.778 176.117 0.297 0.000 1.097 107 I CA 1.400 62.816 61.300 0.194 0.000 1.363 107 I CB -0.176 37.915 38.000 0.152 0.000 1.051 107 I HN 0.241 nan 8.210 nan 0.000 0.413 108 M N -1.116 118.632 119.600 0.247 0.000 2.319 108 M HA -0.153 4.326 4.480 -0.002 0.000 0.265 108 M C 2.309 178.792 176.300 0.305 0.000 1.068 108 M CA 1.152 56.631 55.300 0.299 0.000 1.118 108 M CB -0.825 31.887 32.600 0.187 0.000 1.395 108 M HN 0.262 nan 8.290 nan 0.000 0.435 109 H N 1.596 120.738 119.070 0.120 0.000 2.272 109 H HA -0.181 4.374 4.556 -0.002 0.000 0.289 109 H C -0.832 174.484 175.328 -0.021 0.000 1.100 109 H CA 2.707 58.784 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 0.665 177.603 177.300 -0.605 0.000 1.144 110 P CA 1.295 64.121 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 -1.595 118.344 119.950 -0.018 0.000 2.693 111 F HA 0.187 4.713 4.527 -0.002 0.000 0.303 111 F C 1.365 177.187 175.800 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 0.598 121.849 121.223 0.046 0.000 2.456 112 L HA 0.251 4.590 4.340 -0.002 0.000 0.257 112 L C 0.106 176.973 176.870 -0.006 0.000 1.162 112 L CA -0.933 53.908 54.840 0.002 0.000 0.808 112 L CB 0.611 42.591 42.059 -0.133 0.000 1.136 112 L HN -0.145 nan 8.230 nan 0.000 0.466 113 K N 2.273 122.677 120.400 0.007 0.000 2.316 113 K HA 0.183 4.502 4.320 -0.002 0.000 0.289 113 K C -1.671 174.916 176.600 -0.020 0.000 1.070 113 K CA -2.038 54.253 56.287 0.006 0.000 0.928 113 K CB 0.080 32.590 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 -0.587 119.813 120.400 -0.000 0.000 2.097 115 D HA -0.172 4.468 4.640 -0.002 0.000 0.195 115 D C 1.310 177.619 176.300 0.015 0.000 0.989 115 D CA 1.588 55.594 54.000 0.009 0.000 0.827 115 D CB -0.918 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 -0.090 120.316 120.400 0.009 0.000 2.312 116 D HA -0.080 4.559 4.640 -0.002 0.000 0.211 116 D C 2.029 178.343 176.300 0.024 0.000 0.964 116 D CA 0.343 54.354 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 -0.029 119.763 119.800 -0.014 0.000 2.124 117 Q HA -0.203 4.136 4.340 -0.002 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 0.915 120.782 119.800 0.113 0.000 2.083 118 Q HA -0.122 4.217 4.340 -0.002 0.000 0.198 118 Q C 1.872 177.926 176.000 0.089 0.000 0.969 118 Q CA 1.241 57.108 55.803 0.106 0.000 0.838 118 Q CB -0.040 28.737 28.738 0.066 0.000 0.900 118 Q HN -0.001 nan 8.270 nan 0.000 0.436 119 K N 0.424 120.868 120.400 0.072 0.000 2.103 119 K HA -0.180 4.139 4.320 -0.002 0.000 0.207 119 K C 1.557 178.199 176.600 0.070 0.000 1.048 119 K CA 1.343 57.665 56.287 0.058 0.000 0.930 119 K CB 0.054 32.581 32.500 0.045 0.000 0.716 119 K HN 0.224 nan 8.250 nan 0.000 0.444 120 E N 0.439 120.703 120.200 0.107 0.000 2.110 120 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 120 E C 2.148 178.797 176.600 0.081 0.000 0.988 120 E CA 0.804 57.281 56.400 0.129 0.000 0.804 120 E CB -0.270 29.570 29.700 0.233 0.000 0.745 120 E HN 0.093 nan 8.360 nan 0.000 0.458 121 V N 0.951 120.909 119.914 0.073 0.000 2.343 121 V HA -0.212 3.907 4.120 -0.002 0.000 0.247 121 V C 2.572 178.663 176.094 -0.005 0.000 1.051 121 V CA 1.231 63.518 62.300 -0.022 0.000 1.036 121 V CB -0.479 31.337 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 -0.002 0.000 0.248 122 V C 2.370 178.471 176.094 0.011 0.000 1.055 122 V CA 2.526 64.837 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 0.163 118.875 118.700 0.019 0.000 2.120 123 N HA -0.183 4.556 4.740 -0.002 0.000 0.188 123 N C 1.798 177.307 175.510 -0.003 0.000 1.024 123 N CA 1.983 55.042 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 -0.321 119.269 119.600 -0.016 0.000 2.108 124 M HA -0.128 4.351 4.480 -0.002 0.000 0.261 124 M C 2.242 178.500 176.300 -0.071 0.000 1.066 124 M CA 1.682 56.953 55.300 -0.048 0.000 1.107 124 M CB -0.512 32.044 32.600 -0.074 0.000 1.356 124 M HN 0.233 nan 8.290 nan 0.000 0.406 125 A N 0.550 123.343 122.820 -0.045 0.000 1.865 125 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 125 A C 2.084 179.642 177.584 -0.044 0.000 1.191 125 A CA 1.853 53.868 52.037 -0.037 0.000 0.623 125 A CB -0.860 18.141 19.000 0.003 0.000 0.826 125 A HN 0.603 nan 8.150 nan 0.000 0.444 126 Q N -0.652 119.135 119.800 -0.021 0.000 2.084 126 Q HA -0.171 4.168 4.340 -0.002 0.000 0.202 126 Q C 2.098 178.073 176.000 -0.041 0.000 0.978 126 Q CA 1.407 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 -0.002 0.000 0.207 127 K C 2.103 178.671 176.600 -0.053 0.000 1.049 127 K CA 1.146 57.426 56.287 -0.011 0.000 0.931 127 K CB -0.374 32.169 32.500 0.071 0.000 0.714 127 K HN 0.169 nan 8.250 nan 0.000 0.440 128 A N 1.824 124.527 122.820 -0.195 0.000 1.865 128 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 128 A C 2.118 179.330 177.584 -0.620 0.000 1.191 128 A CA 1.521 53.193 52.037 -0.608 0.000 0.623 128 A CB -0.479 17.969 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 -0.002 0.000 0.245 129 I C 2.339 178.493 176.117 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 0.315 nan 8.210 nan 0.000 0.413 130 I N -0.567 119.985 120.570 -0.031 0.000 2.628 130 I HA -0.108 4.061 4.170 -0.002 0.000 0.255 130 I C 2.601 178.630 176.117 -0.146 0.000 1.119 130 I CA 0.526 61.800 61.300 -0.043 0.000 1.448 130 I CB -0.092 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 -0.418 119.926 120.500 -0.261 0.000 2.175 131 R HA -0.003 4.336 4.340 -0.002 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 -1.317 118.859 120.300 -0.205 0.000 2.333 132 Y HA 0.152 4.701 4.550 -0.002 0.000 0.287 132 Y C 1.756 177.601 175.900 -0.093 0.000 1.149 132 Y CA 0.147 58.138 58.100 -0.182 0.000 1.193 132 Y CB -0.527 37.905 38.460 -0.047 0.000 1.175 132 Y HN -0.154 nan 8.280 nan 0.000 0.518 133 F N 0.806 120.681 119.950 -0.125 0.000 2.147 133 F HA -0.161 4.365 4.527 -0.002 0.000 0.301 133 F C -0.701 174.882 175.800 -0.361 0.000 1.084 133 F CA 0.968 58.712 58.000 -0.426 0.000 1.268 133 F CB -2.396 35.859 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 64.145 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 -0.002 0.000 0.244 135 V C 2.119 177.929 176.094 -0.473 0.000 1.041 135 V CA 1.716 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 0.729 120.557 119.950 -0.203 0.000 2.163 136 F HA -0.051 4.475 4.527 -0.002 0.000 0.297 136 F C 2.453 178.081 175.800 -0.288 0.000 1.094 136 F CA 1.409 59.226 58.000 -0.304 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 4.068 4.350 -0.002 0.000 0.197 137 E C 2.192 178.674 176.600 -0.196 0.000 1.004 137 E CA 1.932 58.325 56.400 -0.012 0.000 0.805 137 E CB -0.237 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 -0.052 120.242 120.400 -0.176 0.000 2.148 138 K HA -0.100 4.220 4.320 -0.002 0.000 0.204 138 K C 2.126 178.552 176.600 -0.291 0.000 1.050 138 K CA 1.322 57.466 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 3.856 4.170 -0.002 0.000 0.240 139 I C 2.204 177.963 176.117 -0.597 0.000 1.078 139 I CA 1.228 62.342 61.300 -0.309 0.000 1.343 139 I CB -0.177 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 -0.002 0.000 0.208 140 L C 2.740 179.325 176.870 -0.474 0.000 1.077 140 L CA 1.393 55.942 54.840 -0.486 0.000 0.747 140 L CB -0.555 41.395 42.059 -0.181 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 4.234 4.340 -0.002 0.000 0.230 141 R C 2.131 178.153 176.300 -0.463 0.000 1.111 141 R CA 1.303 56.773 56.100 -1.051 0.000 0.976 141 R CB -0.345 29.203 30.300 -1.253 0.000 0.870 141 R HN 0.331 nan 8.270 nan 0.000 0.445 142 G N -0.676 107.890 108.800 -0.391 0.000 2.511 142 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.217 142 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.217 142 G C 0.850 175.705 174.900 -0.076 0.000 1.133 142 G CA 0.882 45.854 45.100 -0.213 0.000 0.792 142 G HN 0.678 nan 8.290 nan 0.000 0.539 143 H N -3.234 115.826 119.070 -0.015 0.000 3.241 143 H HA 0.325 4.880 4.556 -0.002 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 0.275 nan 8.280 nan 0.000 0.521 144 G N 0.715 109.745 108.800 0.382 0.000 2.189 144 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.267 144 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.267 144 G C 0.204 175.297 174.900 0.322 0.000 0.975 144 G CA 0.589 45.883 45.100 0.322 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 0.410 0.000 2.396 145 Q HA 0.584 4.923 4.340 -0.002 0.000 0.221 145 Q C 1.210 177.284 176.000 0.122 0.000 1.025 145 Q CA 0.197 56.054 55.803 0.091 0.000 0.946 145 Q CB 0.622 29.259 28.738 -0.169 0.000 1.224 145 Q HN 0.223 nan 8.270 nan 0.000 0.539 146 S N -0.441 115.179 115.700 -0.134 0.000 2.575 146 S HA 0.164 4.633 4.470 -0.002 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 -0.659 0.000 0.780 146 S HN 0.297 nan 8.310 nan 0.000 0.514 147 F N -0.107 119.997 119.950 0.258 0.000 2.577 147 F HA 0.496 5.022 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 -1.367 56.806 58.000 0.288 0.000 0.929 147 F CB 0.899 39.975 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 -0.005 4.334 4.340 -0.002 0.000 0.208 148 L C -0.129 177.051 176.870 0.515 0.000 1.077 148 L CA 1.041 56.150 54.840 0.447 0.000 0.747 148 L CB -0.183 42.072 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 0.507 4.626 4.120 -0.002 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 3.745 112.601 108.800 0.095 0.000 2.212 150 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.267 150 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.267 150 G C 0.639 175.544 174.900 0.008 0.000 1.002 150 G CA 0.962 46.082 45.100 0.034 0.000 0.729 150 G HN 1.412 nan 8.290 nan 0.000 0.517 151 N N -1.394 117.345 118.700 0.064 0.000 2.708 151 N HA -0.184 4.555 4.740 -0.002 0.000 0.249 151 N C 0.293 175.766 175.510 -0.062 0.000 1.097 151 N CA 2.417 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 -1.821 117.716 119.800 -0.439 0.000 2.462 152 Q HA 0.576 4.915 4.340 -0.002 0.000 0.285 152 Q C -0.850 174.500 176.000 -1.083 0.000 1.035 152 Q CA -1.149 54.072 55.803 -0.969 0.000 0.799 152 Q CB 0.937 29.424 28.738 -0.418 0.000 1.452 152 Q HN 0.087 nan 8.270 nan 0.000 0.404 153 L N 2.126 122.688 121.223 -1.103 0.000 2.485 153 L HA 0.445 4.784 4.340 -0.002 0.000 0.275 153 L C -0.591 176.174 176.870 -0.176 0.000 1.207 153 L CA 1.048 55.629 54.840 -0.432 0.000 0.855 153 L CB 1.040 42.978 42.059 -0.202 0.000 1.114 153 L HN 0.891 nan 8.230 nan 0.000 0.485 154 S N 3.484 119.163 115.700 -0.034 0.000 2.661 154 S HA 0.381 4.850 4.470 -0.002 0.000 0.285 154 S C 0.395 174.974 174.600 -0.036 0.000 1.138 154 S CA -0.557 57.631 58.200 -0.021 0.000 0.855 154 S CB 0.931 64.154 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 -0.002 0.000 0.211 155 L C 2.538 179.354 176.870 -0.089 0.000 1.089 155 L CA 2.555 57.301 54.840 -0.157 0.000 0.757 155 L CB -1.422 40.425 42.059 -0.352 0.000 0.899 155 L HN 0.948 nan 8.230 nan 0.000 0.434 156 A N -0.697 122.109 122.820 -0.022 0.000 1.902 156 A HA -0.220 4.100 4.320 -0.002 0.000 0.217 156 A C 1.994 179.586 177.584 0.012 0.000 1.181 156 A CA 1.908 53.976 52.037 0.051 0.000 0.623 156 A CB -0.771 18.365 19.000 0.226 0.000 0.818 156 A HN 0.576 nan 8.150 nan 0.000 0.443 157 D N -0.114 120.334 120.400 0.080 0.000 2.117 157 D HA -0.098 4.542 4.640 -0.002 0.000 0.198 157 D C 2.116 178.401 176.300 -0.025 0.000 0.982 157 D CA 1.562 55.634 54.000 0.119 0.000 0.828 157 D CB -0.405 40.525 40.800 0.217 0.000 0.967 157 D HN 0.279 nan 8.370 nan 0.000 0.464 158 V N 1.961 121.844 119.914 -0.051 0.000 2.295 158 V HA -0.209 3.910 4.120 -0.002 0.000 0.246 158 V C 2.517 178.438 176.094 -0.289 0.000 1.049 158 V CA 0.993 63.221 62.300 -0.120 0.000 1.024 158 V CB -0.315 31.483 31.823 -0.041 0.000 0.648 158 V HN 0.146 nan 8.190 nan 0.000 0.447 159 I N -0.256 120.182 120.570 -0.220 0.000 2.286 159 I HA -0.182 3.987 4.170 -0.002 0.000 0.248 159 I C 2.359 178.302 176.117 -0.290 0.000 1.115 159 I CA 1.532 62.677 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 0.755 121.827 121.223 -0.251 0.000 2.027 160 L HA -0.147 4.192 4.340 -0.002 0.000 0.206 160 L C 2.355 179.082 176.870 -0.238 0.000 1.074 160 L CA 1.533 56.214 54.840 -0.266 0.000 0.745 160 L CB -0.914 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 -0.056 121.019 121.223 -0.246 0.000 2.012 161 L HA -0.274 4.065 4.340 -0.002 0.000 0.210 161 L C 2.651 179.214 176.870 -0.511 0.000 1.073 161 L CA 2.450 57.110 54.840 -0.300 0.000 0.748 161 L CB -0.980 40.897 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 -0.002 0.000 0.204 162 Q C 1.792 177.529 176.000 -0.439 0.000 0.982 162 Q CA 2.580 57.727 55.803 -1.092 0.000 0.850 162 Q CB -0.261 27.661 28.738 -1.361 0.000 0.901 162 Q HN 0.588 nan 8.270 nan 0.000 0.422 163 T N 1.253 115.621 114.554 -0.310 0.000 2.770 163 T HA -0.058 4.291 4.350 -0.002 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 -0.202 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 0.968 121.520 120.570 -0.030 0.000 2.163 164 I HA -0.176 3.993 4.170 -0.002 0.000 0.243 164 I C 2.272 178.407 176.117 0.030 0.000 1.085 164 I CA 1.338 62.669 61.300 0.052 0.000 1.347 164 I CB -0.366 37.593 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 -0.002 0.000 0.209 165 L C 2.796 179.693 176.870 0.045 0.000 1.083 165 L CA 1.302 56.160 54.840 0.030 0.000 0.752 165 L CB -0.832 41.275 42.059 0.079 0.000 0.899 165 L HN 0.259 nan 8.230 nan 0.000 0.433 166 A N 0.052 122.886 122.820 0.024 0.000 1.930 166 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 166 A C 2.277 179.869 177.584 0.013 0.000 1.175 166 A CA 1.239 53.291 52.037 0.026 0.000 0.627 166 A CB -0.523 18.480 19.000 0.005 0.000 0.815 166 A HN 0.340 nan 8.150 nan 0.000 0.443 167 L N -0.706 120.533 121.223 0.026 0.000 2.056 167 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 167 L C 2.517 179.413 176.870 0.044 0.000 1.078 167 L CA 1.457 56.315 54.840 0.030 0.000 0.749 167 L CB -0.505 41.609 42.059 0.091 0.000 0.901 167 L HN 0.451 nan 8.230 nan 0.000 0.433 168 E N -0.035 120.204 120.200 0.066 0.000 2.209 168 E HA -0.254 4.095 4.350 -0.002 0.000 0.196 168 E C 1.920 178.543 176.600 0.038 0.000 0.993 168 E CA 1.028 57.465 56.400 0.061 0.000 0.819 168 E CB -0.044 29.692 29.700 0.059 0.000 0.745 168 E HN 0.553 nan 8.360 nan 0.000 0.477 169 E N 0.574 120.791 120.200 0.029 0.000 2.153 169 E HA -0.148 4.201 4.350 -0.002 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 -0.002 0.000 0.198 170 K C 0.530 177.129 176.600 -0.002 0.000 1.052 170 K CA 0.516 56.790 56.287 -0.022 0.000 0.984 170 K CB 0.939 33.393 32.500 -0.076 0.000 0.836 170 K HN 0.073 nan 8.250 nan 0.000 0.490 171 I N 1.962 122.542 120.570 0.018 0.000 2.641 171 I HA 0.144 4.313 4.170 -0.002 0.000 0.275 171 I C -2.313 173.842 176.117 0.063 0.000 1.129 171 I CA -1.849 59.475 61.300 0.039 0.000 1.094 171 I CB 1.906 39.932 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 -1.160 117.586 118.700 0.076 0.000 2.275 173 N HA 0.056 4.795 4.740 -0.002 0.000 0.236 173 N C 1.217 176.811 175.510 0.140 0.000 1.154 173 N CA -0.355 52.748 53.050 0.088 0.000 0.866 173 N CB -0.907 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 0.288 120.961 120.570 0.172 0.000 2.454 174 I HA -0.088 4.081 4.170 -0.002 0.000 0.254 174 I C 1.284 177.650 176.117 0.415 0.000 1.156 174 I CA 1.001 62.465 61.300 0.273 0.000 1.433 174 I CB 0.268 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 -0.042 121.357 121.223 0.294 0.000 2.592 175 L HA -0.015 4.324 4.340 -0.002 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 -0.342 41.777 42.059 0.100 0.000 1.065 175 L HN 0.363 nan 8.230 nan 0.000 0.457 176 S N 1.199 117.008 115.700 0.181 0.000 2.393 176 S HA -0.336 4.133 4.470 -0.002 0.000 0.235 176 S C 1.883 176.469 174.600 -0.024 0.000 1.061 176 S CA 1.509 59.749 58.200 0.068 0.000 1.129 176 S CB -0.594 62.637 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 -0.002 0.000 0.208 177 A C 0.179 177.266 177.584 -0.828 0.000 1.201 177 A CA -0.134 51.600 52.037 -0.504 0.000 0.824 177 A CB -0.610 17.972 19.000 -0.698 0.000 0.838 177 A HN 0.518 nan 8.150 nan 0.000 0.485 178 F N -0.542 119.441 119.950 0.055 0.000 2.550 178 F HA 0.325 4.851 4.527 -0.002 0.000 0.348 178 F C -1.906 173.912 175.800 0.030 0.000 1.219 178 F CA -2.291 55.739 58.000 0.049 0.000 1.203 178 F CB 1.259 40.253 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 -0.532 119.440 119.950 0.038 0.000 2.113 180 F HA -0.095 4.431 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 37.630 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 -0.002 0.000 0.210 181 L C 2.377 179.296 176.870 0.082 0.000 1.092 181 L CA 1.317 56.184 54.840 0.045 0.000 0.759 181 L CB -0.685 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 0.064 0.000 2.079 182 Q HA -0.246 4.093 4.340 -0.002 0.000 0.200 182 Q C 2.151 178.167 176.000 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 4.121 4.350 -0.002 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 1.391 121.655 120.300 -0.060 0.000 2.151 184 Y HA -0.287 4.262 4.550 -0.002 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 -0.607 37.826 38.460 -0.045 0.000 0.974 184 Y HN -0.006 nan 8.280 nan 0.000 0.511 185 T N -0.223 114.337 114.554 0.011 0.000 2.746 185 T HA -0.188 4.161 4.350 -0.002 0.000 0.267 185 T C 2.031 176.673 174.700 -0.096 0.000 1.039 185 T CA 1.690 63.738 62.100 -0.085 0.000 1.142 185 T CB -0.729 68.139 68.868 0.000 0.000 0.866 185 T HN 0.232 nan 8.240 nan 0.000 0.444 186 V N 1.678 121.558 119.914 -0.057 0.000 2.261 186 V HA -0.200 3.919 4.120 -0.002 0.000 0.246 186 V C 2.507 178.558 176.094 -0.071 0.000 1.047 186 V CA 1.632 63.903 62.300 -0.048 0.000 1.015 186 V CB -0.468 31.333 31.823 -0.036 0.000 0.642 186 V HN 0.489 nan 8.190 nan 0.000 0.446 187 K N -0.200 120.138 120.400 -0.104 0.000 2.032 187 K HA -0.164 4.155 4.320 -0.002 0.000 0.209 187 K C 2.159 178.678 176.600 -0.135 0.000 1.048 187 K CA 1.486 57.701 56.287 -0.120 0.000 0.927 187 K CB -0.465 31.936 32.500 -0.165 0.000 0.712 187 K HN 0.351 nan 8.250 nan 0.000 0.441 188 L N 1.248 122.335 121.223 -0.227 0.000 2.042 188 L HA -0.183 4.157 4.340 -0.002 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 -0.465 41.390 42.059 -0.340 0.000 0.893 188 L HN 0.163 nan 8.230 nan 0.000 0.432 189 S N -0.407 115.268 115.700 -0.041 0.000 2.547 189 S HA -0.055 4.414 4.470 -0.002 0.000 0.235 189 S C 1.367 175.984 174.600 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 0.888 119.588 118.700 -0.001 0.000 2.353 190 N HA 0.213 4.952 4.740 -0.002 0.000 0.185 190 N C 0.061 175.579 175.510 0.014 0.000 1.098 190 N CA 0.109 53.161 53.050 0.004 0.000 0.872 190 N CB 0.247 38.730 38.487 -0.007 0.000 0.970 190 N HN 0.408 nan 8.380 nan 0.000 0.467 191 I N 2.819 123.404 120.570 0.024 0.000 2.683 191 I HA -0.014 4.155 4.170 -0.002 0.000 0.286 191 I C -1.132 175.006 176.117 0.035 0.000 1.175 191 I CA -1.345 59.978 61.300 0.039 0.000 1.429 191 I CB 0.860 38.896 38.000 0.059 0.000 1.371 191 I HN -0.161 nan 8.210 nan 0.000 0.569 192 P HA -0.212 nan 4.420 nan 0.000 0.215 192 P C 1.541 178.852 177.300 0.019 0.000 1.157 192 P CA 1.842 64.953 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 -2.310 112.254 114.554 0.016 0.000 2.746 193 T HA -0.136 4.213 4.350 -0.002 0.000 0.267 193 T C 1.913 176.631 174.700 0.030 0.000 1.039 193 T CA 1.220 63.325 62.100 0.008 0.000 1.142 193 T CB -1.382 67.478 68.868 -0.014 0.000 0.866 193 T HN 0.043 nan 8.240 nan 0.000 0.444 194 I N 1.334 121.931 120.570 0.045 0.000 2.252 194 I HA -0.093 4.076 4.170 -0.002 0.000 0.245 194 I C 2.891 179.064 176.117 0.093 0.000 1.102 194 I CA 1.414 62.768 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 -0.002 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 -0.002 0.000 0.232 196 R C 2.272 178.570 176.300 -0.004 0.000 1.126 196 R CA 1.531 57.634 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 1.481 121.340 119.950 -0.151 0.000 2.161 197 F HA -0.133 4.393 4.527 -0.001 0.000 0.300 197 F C 1.733 177.391 175.800 -0.236 0.000 1.089 197 F CA 1.391 59.246 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 -0.526 120.620 121.223 -0.130 0.000 2.291 198 L HA -0.055 4.284 4.340 -0.002 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 -0.019 120.109 120.200 -0.120 0.000 2.369 199 E HA 0.148 4.497 4.350 -0.002 0.000 0.255 199 E C -2.156 174.361 176.600 -0.138 0.000 1.172 199 E CA -1.930 54.409 56.400 -0.101 0.000 0.932 199 E CB 0.205 29.866 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 0.175 177.411 177.300 -0.105 0.000 1.209 200 P CA 0.662 63.699 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 0.982 109.715 108.800 -0.111 0.000 2.136 201 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.242 201 G HA3 -0.211 3.748 3.960 -0.002 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 -1.092 114.499 115.700 -0.182 0.000 2.681 202 S HA 0.640 5.109 4.470 -0.002 0.000 0.270 202 S C 0.969 175.455 174.600 -0.190 0.000 1.209 202 S CA -0.053 58.019 58.200 -0.213 0.000 0.988 202 S CB 1.447 64.407 63.200 -0.401 0.000 1.006 202 S HN 0.254 nan 8.310 nan 0.000 0.558 203 K N -0.154 120.187 120.400 -0.097 0.000 2.458 203 K HA 0.120 4.440 4.320 -0.002 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 2.364 122.531 120.400 -0.389 0.000 2.484 204 K HA -0.055 4.264 4.320 -0.002 0.000 0.280 204 K C -0.397 176.046 176.600 -0.262 0.000 1.013 204 K CA 0.477 56.366 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 -0.211 nan 8.250 nan 0.000 0.481 205 K N 4.901 125.244 120.400 -0.096 0.000 2.118 205 K HA 0.414 4.733 4.320 -0.002 0.000 0.254 205 K C -2.418 174.136 176.600 -0.077 0.000 0.961 205 K CA -2.071 54.174 56.287 -0.069 0.000 0.876 205 K CB 1.400 33.885 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 -0.448 31.202 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 61.849 63.100 -0.062 0.000 0.771 207 P CB -1.228 30.456 31.700 -0.026 0.000 0.864 208 P HA 0.057 nan 4.420 nan 0.000 0.268 208 P C -0.724 176.566 177.300 -0.017 0.000 1.204 208 P CA 0.250 63.268 63.100 -0.137 0.000 0.768 208 P CB 0.375 32.008 31.700 -0.112 0.000 0.842 209 D N -0.099 120.322 120.400 0.036 0.000 2.442 209 D HA 0.136 4.775 4.640 -0.002 0.000 0.254 209 D C 1.059 177.395 176.300 0.061 0.000 1.069 209 D CA -0.777 53.246 54.000 0.038 0.000 1.017 209 D CB 0.482 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 4.167 4.350 -0.002 0.000 0.197 210 E C 1.661 178.294 176.600 0.054 0.000 0.997 210 E CA 0.990 57.413 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 0.150 120.756 120.570 0.060 0.000 2.162 211 I HA -0.246 3.923 4.170 -0.002 0.000 0.238 211 I C 2.424 178.585 176.117 0.073 0.000 1.076 211 I CA 1.158 62.493 61.300 0.058 0.000 1.353 211 I CB -1.089 36.940 38.000 0.048 0.000 1.063 211 I HN 0.172 nan 8.210 nan 0.000 0.408 212 Y N 1.142 121.431 120.300 -0.019 0.000 2.102 212 Y HA -0.312 4.237 4.550 -0.002 0.000 0.280 212 Y C 2.444 178.352 175.900 0.014 0.000 1.178 212 Y CA 1.993 60.085 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 0.621 120.520 119.914 -0.025 0.000 2.287 213 V HA -0.326 3.793 4.120 -0.002 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 30.960 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 4.192 4.340 -0.002 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 28.856 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 -0.002 0.000 0.268 215 T C 1.828 176.419 174.700 -0.182 0.000 1.037 215 T CA 1.876 63.914 62.100 -0.103 0.000 1.144 215 T CB -0.530 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 -0.704 119.035 119.914 -0.291 0.000 2.343 216 V HA -0.180 3.939 4.120 -0.002 0.000 0.247 216 V C 2.107 178.137 176.094 -0.107 0.000 1.051 216 V CA 1.431 63.560 62.300 -0.285 0.000 1.036 216 V CB -1.310 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 -0.130 4.419 4.550 -0.001 0.000 0.287 217 Y C 2.515 178.382 175.900 -0.055 0.000 1.156 217 Y CA 2.073 60.174 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 -0.320 118.425 118.700 0.075 0.000 2.309 218 N HA -0.100 4.639 4.740 -0.002 0.000 0.182 218 N C 1.397 176.820 175.510 -0.145 0.000 1.018 218 N CA 1.128 54.163 53.050 -0.026 0.000 0.876 218 N CB -0.167 38.299 38.487 -0.035 0.000 0.972 218 N HN 0.308 nan 8.380 nan 0.000 0.434 219 I N -0.505 119.879 120.570 -0.310 0.000 3.226 219 I HA 0.043 4.212 4.170 -0.002 0.000 0.277 219 I C -0.233 175.551 176.117 -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