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 2psx_1_A DATA FIRST_RESID 16 DATA SEQUENCE IINGSDcDMH TQPWQAALLL RPNQLYcGAV LVHPQWLLTA AHcRKKVFRV DATA SEQUENCE RLXGHYSLPV YESGQQMFQG VKSIPHPGYS HPGHSNDLML IKLNRRIRPT DATA SEQUENCE KDVRPINVSS XXHcPSAGTK cLVSGWGTTK SPQVHFPKVL QcLNISVLSQ DATA SEQUENCE KRcEDAYPQX IDDTMFcAGD AGRDScQGDS GGPVVcNGSX XXXLQGLVSW DATA SEQUENCE GDYPcRPNRP GVYTNLcKFT KWIQETIQAN S 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.140 176.117 0.038 0.000 1.063 16 I CA 0.000 61.323 61.300 0.038 0.000 1.566 16 I CB 0.000 38.003 38.000 0.005 0.000 1.214 17 I N 5.192 125.785 120.570 0.038 0.000 2.342 17 I HA 0.283 4.399 4.170 -0.091 0.000 0.291 17 I C 1.267 177.399 176.117 0.025 0.000 1.010 17 I CA -0.142 61.177 61.300 0.031 0.000 1.308 17 I CB 0.676 38.691 38.000 0.025 0.000 1.400 17 I HN 0.798 nan 8.210 nan 0.000 0.488 18 N N 3.415 122.128 118.700 0.023 0.000 2.747 18 N HA -0.140 4.546 4.740 -0.091 0.000 0.249 18 N C 0.228 175.748 175.510 0.017 0.000 1.107 18 N CA 0.291 53.351 53.050 0.017 0.000 0.707 18 N CB -0.306 38.188 38.487 0.012 0.000 1.054 18 N HN 0.937 nan 8.380 nan 0.000 0.555 19 G N -0.730 108.081 108.800 0.018 0.000 2.568 19 G HA2 0.672 4.577 3.960 -0.091 0.000 0.293 19 G HA3 0.672 4.577 3.960 -0.091 0.000 0.293 19 G C -0.353 174.554 174.900 0.011 0.000 1.347 19 G CA 0.269 45.376 45.100 0.011 0.000 1.039 19 G HN 0.449 nan 8.290 nan 0.000 0.523 20 S N -0.930 114.774 115.700 0.007 0.000 2.634 20 S HA 0.495 4.911 4.470 -0.091 0.000 0.296 20 S C -1.201 173.405 174.600 0.009 0.000 1.104 20 S CA -0.883 57.325 58.200 0.013 0.000 0.920 20 S CB 2.046 65.255 63.200 0.016 0.000 1.111 20 S HN 0.397 nan 8.310 nan 0.000 0.493 21 D N 1.222 121.636 120.400 0.024 0.000 2.493 21 D HA 0.186 4.771 4.640 -0.091 0.000 0.240 21 D C 0.252 176.597 176.300 0.075 0.000 1.142 21 D CA -0.050 53.974 54.000 0.040 0.000 0.872 21 D CB 0.147 40.997 40.800 0.084 0.000 1.173 21 D HN 0.579 nan 8.370 nan 0.000 0.467 22 c N 2.214 120.871 118.600 0.095 0.000 2.700 22 c HA 0.045 4.561 4.570 -0.091 0.000 0.397 22 c C 0.636 174.797 174.090 0.119 0.000 1.301 22 c CA -0.589 55.797 56.329 0.096 0.000 2.219 22 c CB 0.156 42.713 42.510 0.078 0.000 2.699 22 c HN 0.490 nan 8.230 nan 0.000 0.669 23 D N 2.024 122.427 120.400 0.006 0.000 2.312 23 D HA 0.210 4.795 4.640 -0.091 0.000 0.252 23 D C 0.156 176.324 176.300 -0.219 0.000 1.150 23 D CA 0.239 54.191 54.000 -0.080 0.000 0.870 23 D CB 0.685 41.452 40.800 -0.054 0.000 1.153 23 D HN 0.453 nan 8.370 nan 0.000 0.457 24 M N 1.188 120.508 119.600 -0.467 0.000 2.234 24 M HA -0.101 4.324 4.480 -0.091 0.000 0.326 24 M C 0.819 176.777 176.300 -0.569 0.000 1.077 24 M CA 1.003 55.818 55.300 -0.809 0.000 1.052 24 M CB -0.140 31.830 32.600 -1.050 0.000 1.607 24 M HN 0.661 nan 8.290 nan 0.000 0.445 25 H N -3.038 115.881 119.070 -0.252 0.000 3.898 25 H HA -0.165 4.338 4.556 -0.089 0.000 0.171 25 H C 0.226 175.429 175.328 -0.209 0.000 0.920 25 H CA 1.132 57.066 56.048 -0.190 0.000 1.238 25 H CB -1.665 28.008 29.762 -0.149 0.000 0.997 25 H HN 0.833 nan 8.280 nan 0.000 0.380 26 T N -0.971 113.496 114.554 -0.145 0.000 2.922 26 T HA 0.429 4.725 4.350 -0.091 0.000 0.285 26 T C 0.454 174.916 174.700 -0.397 0.000 1.005 26 T CA -0.124 61.854 62.100 -0.204 0.000 1.061 26 T CB 1.960 70.768 68.868 -0.099 0.000 1.007 26 T HN 0.400 nan 8.240 nan 0.000 0.502 27 Q N 0.313 119.631 119.800 -0.805 0.000 2.461 27 Q HA -0.081 4.204 4.340 -0.091 0.000 0.298 27 Q C -1.941 173.343 176.000 -1.192 0.000 1.399 27 Q CA 0.685 55.672 55.803 -1.361 0.000 0.778 27 Q CB -1.503 26.933 28.738 -0.504 0.000 1.130 27 Q HN 0.715 nan 8.270 nan 0.000 0.407 28 P HA -0.103 nan 4.420 nan 0.000 0.242 28 P C 0.191 177.355 177.300 -0.227 0.000 1.197 28 P CA 0.840 63.676 63.100 -0.440 0.000 0.765 28 P CB -0.268 31.285 31.700 -0.246 0.000 0.936 29 W N -0.873 120.464 121.300 0.062 0.000 3.211 29 W HA 0.409 5.014 4.660 -0.092 0.000 0.292 29 W C 0.592 177.152 176.519 0.068 0.000 1.268 29 W CA -0.571 56.808 57.345 0.057 0.000 1.702 29 W CB -1.308 28.178 29.460 0.044 0.000 1.092 29 W HN -0.161 nan 8.180 nan 0.000 0.643 30 Q N 2.676 122.495 119.800 0.032 0.000 2.313 30 Q HA 0.465 4.750 4.340 -0.091 0.000 0.266 30 Q C -0.369 175.756 176.000 0.209 0.000 0.989 30 Q CA 0.378 56.261 55.803 0.133 0.000 0.890 30 Q CB 0.984 29.710 28.738 -0.019 0.000 1.200 30 Q HN 0.254 nan 8.270 nan 0.000 0.396 31 A N 2.896 125.861 122.820 0.243 0.000 2.386 31 A HA 0.948 5.214 4.320 -0.091 0.000 0.308 31 A C -1.389 176.376 177.584 0.303 0.000 1.128 31 A CA -0.273 51.906 52.037 0.236 0.000 0.789 31 A CB 1.716 20.802 19.000 0.145 0.000 1.325 31 A HN 0.898 nan 8.150 nan 0.000 0.437 32 A N 0.381 123.301 122.820 0.167 0.000 2.371 32 A HA 0.677 4.942 4.320 -0.091 0.000 0.311 32 A C -1.559 175.972 177.584 -0.088 0.000 1.068 32 A CA -0.405 51.654 52.037 0.037 0.000 0.744 32 A CB 0.895 19.732 19.000 -0.272 0.000 1.239 32 A HN 0.722 nan 8.150 nan 0.000 0.435 33 L N 2.714 123.788 121.223 -0.248 0.000 2.262 33 L HA 0.480 4.765 4.340 -0.091 0.000 0.288 33 L C -0.302 176.321 176.870 -0.413 0.000 1.035 33 L CA 0.264 54.859 54.840 -0.409 0.000 0.820 33 L CB 0.600 42.111 42.059 -0.915 0.000 1.204 33 L HN 0.635 nan 8.230 nan 0.000 0.424 34 L N 3.832 125.045 121.223 -0.016 0.000 2.344 34 L HA 0.587 4.873 4.340 -0.091 0.000 0.272 34 L C -0.699 176.370 176.870 0.332 0.000 1.035 34 L CA -0.886 54.015 54.840 0.102 0.000 0.807 34 L CB 1.991 44.046 42.059 -0.007 0.000 1.237 34 L HN 0.333 nan 8.230 nan 0.000 0.442 35 L N 1.932 123.314 121.223 0.265 0.000 2.362 35 L HA 0.491 4.777 4.340 -0.091 0.000 0.271 35 L C -0.211 176.701 176.870 0.069 0.000 1.002 35 L CA -0.478 54.468 54.840 0.176 0.000 0.818 35 L CB 1.626 43.734 42.059 0.082 0.000 1.298 35 L HN 0.393 nan 8.230 nan 0.000 0.420 36 R N 3.548 124.073 120.500 0.042 0.000 2.538 36 R HA 0.073 4.359 4.340 -0.091 0.000 0.282 36 R C -1.653 174.646 176.300 -0.002 0.000 1.009 36 R CA -0.847 55.259 56.100 0.010 0.000 1.063 36 R CB 0.161 30.463 30.300 0.002 0.000 0.945 36 R HN 0.530 nan 8.270 nan 0.000 0.414 37 P HA 0.012 nan 4.420 nan 0.000 0.210 37 P C -0.115 177.170 177.300 -0.025 0.000 1.192 37 P CA 1.022 64.111 63.100 -0.019 0.000 0.913 37 P CB 0.422 32.108 31.700 -0.024 0.000 0.774 38 N N -0.800 117.877 118.700 -0.039 0.000 2.664 38 N HA 0.108 4.794 4.740 -0.091 0.000 0.287 38 N C -0.768 174.695 175.510 -0.077 0.000 1.869 38 N CA -0.146 52.864 53.050 -0.066 0.000 0.832 38 N CB 0.642 39.070 38.487 -0.098 0.000 1.293 38 N HN 0.079 nan 8.380 nan 0.000 0.498 39 Q N 1.460 121.243 119.800 -0.028 0.000 2.361 39 Q HA 0.210 4.496 4.340 -0.091 0.000 0.250 39 Q C -0.354 175.655 176.000 0.015 0.000 1.023 39 Q CA -0.256 55.532 55.803 -0.025 0.000 0.915 39 Q CB 0.587 29.334 28.738 0.015 0.000 1.238 39 Q HN 0.276 nan 8.270 nan 0.000 0.451 40 L N 7.240 128.404 121.223 -0.100 0.000 2.433 40 L HA 0.182 4.468 4.340 -0.091 0.000 0.284 40 L C -1.416 175.452 176.870 -0.004 0.000 1.120 40 L CA 0.087 54.857 54.840 -0.116 0.000 0.879 40 L CB -0.791 41.126 42.059 -0.236 0.000 1.232 40 L HN 0.698 nan 8.230 nan 0.000 0.454 41 Y N 3.268 123.543 120.300 -0.041 0.000 2.364 41 Y HA 0.607 5.102 4.550 -0.092 0.000 0.340 41 Y C 0.338 176.243 175.900 0.009 0.000 0.975 41 Y CA -1.317 56.780 58.100 -0.005 0.000 1.089 41 Y CB 0.637 39.087 38.460 -0.016 0.000 1.192 41 Y HN 0.617 nan 8.280 nan 0.000 0.454 42 c N 1.932 120.505 118.600 -0.045 0.000 0.168 42 c HA 0.130 4.646 4.570 -0.091 0.000 0.017 42 c C 1.069 175.080 174.090 -0.132 0.000 0.171 42 c CA 0.535 56.797 56.329 -0.111 0.000 0.499 42 c CB -1.219 41.175 42.510 -0.194 0.000 3.212 42 c HN 1.480 nan 8.230 nan 0.000 1.118 43 G N 0.524 109.315 108.800 -0.015 0.000 2.601 43 G HA2 1.017 4.922 3.960 -0.091 0.000 0.317 43 G HA3 1.017 4.922 3.960 -0.091 0.000 0.317 43 G C -0.495 174.412 174.900 0.012 0.000 1.246 43 G CA 0.213 45.355 45.100 0.071 0.000 1.012 43 G HN 2.193 nan 8.290 nan 0.000 0.494 44 A N -1.739 121.122 122.820 0.069 0.000 2.581 44 A HA 0.765 5.031 4.320 -0.091 0.000 0.290 44 A C -1.639 176.015 177.584 0.116 0.000 1.119 44 A CA -0.456 51.615 52.037 0.056 0.000 0.670 44 A CB 1.443 20.457 19.000 0.023 0.000 1.280 44 A HN 1.520 nan 8.150 nan 0.000 0.425 45 V N 0.333 120.318 119.914 0.119 0.000 2.623 45 V HA 0.487 4.552 4.120 -0.091 0.000 0.304 45 V C -0.789 175.401 176.094 0.159 0.000 1.054 45 V CA -0.423 61.977 62.300 0.167 0.000 0.882 45 V CB 1.415 33.325 31.823 0.145 0.000 1.002 45 V HN 0.897 nan 8.190 nan 0.000 0.424 46 L N 5.996 127.336 121.223 0.194 0.000 2.369 46 L HA 0.375 4.661 4.340 -0.091 0.000 0.279 46 L C 0.829 177.800 176.870 0.168 0.000 1.108 46 L CA 0.617 55.555 54.840 0.164 0.000 0.852 46 L CB 1.264 43.412 42.059 0.150 0.000 1.169 46 L HN 0.701 nan 8.230 nan 0.000 0.452 47 V N 1.831 121.842 119.914 0.162 0.000 3.380 47 V HA 0.435 4.500 4.120 -0.091 0.000 0.307 47 V C 0.038 176.248 176.094 0.193 0.000 1.434 47 V CA -0.092 62.288 62.300 0.133 0.000 1.075 47 V CB -0.662 31.222 31.823 0.101 0.000 0.954 47 V HN 0.891 nan 8.190 nan 0.000 0.444 48 H N -0.494 118.641 119.070 0.108 0.000 3.094 48 H HA 0.322 4.823 4.556 -0.091 0.000 0.335 48 H C -3.026 172.370 175.328 0.113 0.000 1.254 48 H CA -0.589 55.531 56.048 0.119 0.000 1.240 48 H CB 2.280 32.141 29.762 0.166 0.000 1.936 48 H HN -0.172 nan 8.280 nan 0.000 0.536 49 P HA -0.171 nan 4.420 nan 0.000 0.218 49 P C 0.687 178.013 177.300 0.042 0.000 1.147 49 P CA 1.728 64.731 63.100 -0.161 0.000 0.827 49 P CB 0.272 31.805 31.700 -0.278 0.000 0.778 50 Q N -3.502 116.537 119.800 0.399 0.000 2.093 50 Q HA 0.126 4.412 4.340 -0.091 0.000 0.217 50 Q C -1.100 174.843 176.000 -0.095 0.000 0.785 50 Q CA -0.239 55.628 55.803 0.106 0.000 1.038 50 Q CB 0.469 29.247 28.738 0.067 0.000 1.190 50 Q HN 0.119 nan 8.270 nan 0.000 0.468 51 W N 0.697 122.079 121.300 0.136 0.000 2.839 51 W HA 0.538 5.143 4.660 -0.091 0.000 0.334 51 W C -0.868 175.665 176.519 0.024 0.000 1.064 51 W CA -0.424 56.931 57.345 0.018 0.000 1.236 51 W CB 1.291 30.702 29.460 -0.081 0.000 1.405 51 W HN -0.058 nan 8.180 nan 0.000 0.478 52 L N 3.176 124.539 121.223 0.233 0.000 2.313 52 L HA 0.688 4.973 4.340 -0.091 0.000 0.268 52 L C -0.940 176.042 176.870 0.185 0.000 1.010 52 L CA -1.418 53.520 54.840 0.163 0.000 0.814 52 L CB 1.359 43.473 42.059 0.092 0.000 1.304 52 L HN 0.173 nan 8.230 nan 0.000 0.441 53 L N 0.261 121.565 121.223 0.135 0.000 2.381 53 L HA 0.769 5.054 4.340 -0.091 0.000 0.268 53 L C -0.359 176.550 176.870 0.066 0.000 0.997 53 L CA 0.240 55.149 54.840 0.115 0.000 0.818 53 L CB 2.044 44.169 42.059 0.110 0.000 1.310 53 L HN 0.651 nan 8.230 nan 0.000 0.416 54 T N 2.052 116.623 114.554 0.028 0.000 2.711 54 T HA 0.804 5.100 4.350 -0.091 0.000 0.302 54 T C -1.237 173.407 174.700 -0.093 0.000 1.373 54 T CA 0.027 62.104 62.100 -0.038 0.000 1.000 54 T CB 1.186 70.001 68.868 -0.088 0.000 1.483 54 T HN 0.862 nan 8.240 nan 0.000 0.499 55 A N 0.779 123.491 122.820 -0.181 0.000 2.407 55 A HA 0.645 4.910 4.320 -0.091 0.000 0.248 55 A C 1.599 178.961 177.584 -0.371 0.000 1.082 55 A CA 0.424 52.291 52.037 -0.282 0.000 0.785 55 A CB -0.148 18.570 19.000 -0.471 0.000 1.020 55 A HN 1.263 nan 8.150 nan 0.000 0.489 56 A N 1.085 123.633 122.820 -0.454 0.000 2.015 56 A HA -0.121 4.145 4.320 -0.091 0.000 0.219 56 A C 1.657 178.941 177.584 -0.500 0.000 1.163 56 A CA 1.591 53.282 52.037 -0.576 0.000 0.646 56 A CB -0.860 17.503 19.000 -1.062 0.000 0.806 56 A HN 1.063 nan 8.150 nan 0.000 0.448 57 H N -2.555 116.268 119.070 -0.411 0.000 2.556 57 H HA 0.077 4.579 4.556 -0.092 0.000 0.268 57 H C 0.886 176.202 175.328 -0.020 0.000 0.996 57 H CA 0.932 56.925 56.048 -0.092 0.000 1.157 57 H CB -0.594 29.207 29.762 0.065 0.000 1.355 57 H HN 0.376 nan 8.280 nan 0.000 0.597 58 c N 1.337 119.745 118.600 -0.320 0.000 2.855 58 c HA 0.220 4.735 4.570 -0.091 0.000 0.279 58 c C 1.351 175.407 174.090 -0.057 0.000 1.270 58 c CA -0.587 55.654 56.329 -0.146 0.000 1.702 58 c CB -1.365 41.016 42.510 -0.215 0.000 1.949 58 c HN 0.460 nan 8.230 nan 0.000 0.618 59 R N 2.067 122.520 120.500 -0.078 0.000 2.538 59 R HA 0.172 4.457 4.340 -0.091 0.000 0.282 59 R C -0.352 175.911 176.300 -0.061 0.000 1.009 59 R CA 0.969 57.031 56.100 -0.062 0.000 1.063 59 R CB 0.246 30.542 30.300 -0.006 0.000 0.945 59 R HN 0.134 nan 8.270 nan 0.000 0.414 60 K N 2.405 122.752 120.400 -0.087 0.000 2.502 60 K HA 0.175 4.441 4.320 -0.091 0.000 0.257 60 K C -0.280 176.438 176.600 0.197 0.000 0.938 60 K CA -0.751 55.515 56.287 -0.035 0.000 0.819 60 K CB 1.750 34.143 32.500 -0.179 0.000 1.333 60 K HN 0.267 nan 8.250 nan 0.000 0.434 61 K N 0.640 121.141 120.400 0.168 0.000 2.044 61 K HA 0.193 4.458 4.320 -0.091 0.000 0.204 61 K C -0.352 176.381 176.600 0.222 0.000 1.049 61 K CA 1.172 57.569 56.287 0.182 0.000 0.945 61 K CB 0.338 32.889 32.500 0.084 0.000 0.724 61 K HN 0.321 nan 8.250 nan 0.000 0.440 62 V N 2.606 122.639 119.914 0.199 0.000 2.417 62 V HA 0.503 4.569 4.120 -0.091 0.000 0.291 62 V C -0.757 175.494 176.094 0.260 0.000 1.024 62 V CA -0.724 61.640 62.300 0.106 0.000 0.861 62 V CB 0.685 32.528 31.823 0.034 0.000 0.985 62 V HN 0.290 nan 8.190 nan 0.000 0.436 63 F N 2.964 122.943 119.950 0.048 0.000 2.842 63 F HA 0.786 5.259 4.527 -0.090 0.000 0.319 63 F C -1.141 174.706 175.800 0.080 0.000 1.159 63 F CA -1.243 56.820 58.000 0.104 0.000 0.902 63 F CB 1.351 40.489 39.000 0.229 0.000 1.311 63 F HN 0.221 nan 8.300 nan 0.000 0.453 64 R N 0.888 121.541 120.500 0.255 0.000 2.873 64 R HA 0.832 5.117 4.340 -0.091 0.000 0.264 64 R C -1.672 174.766 176.300 0.230 0.000 1.026 64 R CA -1.206 54.963 56.100 0.116 0.000 1.002 64 R CB 2.485 32.816 30.300 0.050 0.000 1.174 64 R HN 0.633 nan 8.270 nan 0.000 0.488 65 V N 2.048 122.066 119.914 0.173 0.000 2.444 65 V HA 0.448 4.514 4.120 -0.091 0.000 0.294 65 V C -0.070 176.122 176.094 0.165 0.000 1.022 65 V CA -0.780 61.633 62.300 0.189 0.000 0.850 65 V CB 1.821 33.778 31.823 0.222 0.000 0.992 65 V HN 0.541 nan 8.190 nan 0.000 0.426 66 R N 4.580 125.127 120.500 0.078 0.000 2.387 66 R HA 0.808 5.093 4.340 -0.091 0.000 0.314 66 R C -1.433 174.930 176.300 0.104 0.000 0.958 66 R CA -0.410 55.714 56.100 0.040 0.000 0.846 66 R CB 1.219 31.435 30.300 -0.140 0.000 1.147 66 R HN 0.700 nan 8.270 nan 0.000 0.447 70 H N -0.132 119.000 119.070 0.104 0.000 2.744 70 H HA 0.354 4.855 4.556 -0.092 0.000 0.339 70 H C -0.350 175.134 175.328 0.260 0.000 1.004 70 H CA -0.442 55.657 56.048 0.085 0.000 1.257 70 H CB 2.118 31.861 29.762 -0.031 0.000 1.552 70 H HN 0.058 nan 8.280 nan 0.000 0.522 71 Y N 3.863 124.071 120.300 -0.155 0.000 2.201 71 Y HA -0.044 4.454 4.550 -0.087 0.000 0.292 71 Y C 1.064 177.083 175.900 0.199 0.000 1.119 71 Y CA 1.047 59.168 58.100 0.034 0.000 1.127 71 Y CB 0.091 38.486 38.460 -0.108 0.000 1.019 71 Y HN 0.513 nan 8.280 nan 0.000 0.514 72 S N 0.415 116.067 115.700 -0.080 0.000 2.624 72 S HA 0.085 4.501 4.470 -0.091 0.000 0.263 72 S C 0.579 175.159 174.600 -0.034 0.000 1.287 72 S CA -0.580 57.585 58.200 -0.059 0.000 0.990 72 S CB 0.763 63.927 63.200 -0.061 0.000 0.950 72 S HN 0.413 nan 8.310 nan 0.000 0.561 73 L N 1.326 122.483 121.223 -0.111 0.000 2.747 73 L HA 0.207 4.492 4.340 -0.091 0.000 0.248 73 L C -1.351 175.378 176.870 -0.234 0.000 1.191 73 L CA -0.653 53.975 54.840 -0.353 0.000 1.003 73 L CB -0.200 41.763 42.059 -0.159 0.000 1.235 73 L HN 0.678 nan 8.230 nan 0.000 0.426 74 P HA 0.100 nan 4.420 nan 0.000 0.269 74 P C 0.040 177.372 177.300 0.054 0.000 1.478 74 P CA -0.035 63.007 63.100 -0.096 0.000 1.045 74 P CB 0.406 32.050 31.700 -0.093 0.000 1.512 75 V N 2.041 122.039 119.914 0.139 0.000 2.475 75 V HA -0.128 3.937 4.120 -0.091 0.000 0.292 75 V C 0.877 177.134 176.094 0.271 0.000 1.003 75 V CA -0.079 62.322 62.300 0.168 0.000 1.120 75 V CB -1.267 30.622 31.823 0.110 0.000 0.937 75 V HN 0.225 nan 8.190 nan 0.000 0.476 76 Y N 5.538 125.908 120.300 0.118 0.000 2.805 76 Y HA 0.108 4.603 4.550 -0.091 0.000 0.337 76 Y C 0.603 176.563 175.900 0.101 0.000 1.252 76 Y CA 0.635 58.805 58.100 0.116 0.000 1.515 76 Y CB 0.368 38.859 38.460 0.052 0.000 1.305 76 Y HN 0.724 nan 8.280 nan 0.000 0.600 77 E N 2.665 122.388 120.200 -0.794 0.000 2.356 77 E HA 0.296 4.591 4.350 -0.091 0.000 0.275 77 E C -1.328 174.843 176.600 -0.715 0.000 0.904 77 E CA -1.038 55.038 56.400 -0.539 0.000 0.757 77 E CB 1.674 31.174 29.700 -0.334 0.000 1.232 77 E HN 0.635 nan 8.360 nan 0.000 0.442 78 S N 0.268 115.781 115.700 -0.312 0.000 2.565 78 S HA 0.569 4.985 4.470 -0.091 0.000 0.274 78 S C 1.039 175.588 174.600 -0.085 0.000 1.309 78 S CA 0.305 58.423 58.200 -0.138 0.000 1.043 78 S CB 1.185 64.395 63.200 0.016 0.000 0.939 78 S HN 0.962 nan 8.310 nan 0.000 0.504 79 G N 1.158 109.932 108.800 -0.043 0.000 2.234 79 G HA2 -0.270 3.636 3.960 -0.091 0.000 0.235 79 G HA3 -0.270 3.636 3.960 -0.091 0.000 0.235 79 G C 0.034 174.939 174.900 0.009 0.000 0.997 79 G CA 0.148 45.246 45.100 -0.004 0.000 0.623 79 G HN 1.109 nan 8.290 nan 0.000 0.514 80 Q N 0.781 120.559 119.800 -0.037 0.000 2.392 80 Q HA 0.544 4.830 4.340 -0.091 0.000 0.262 80 Q C -0.379 175.633 176.000 0.020 0.000 1.003 80 Q CA 0.353 56.162 55.803 0.010 0.000 0.888 80 Q CB 0.335 29.056 28.738 -0.027 0.000 1.260 80 Q HN 0.531 nan 8.270 nan 0.000 0.435 81 Q N 2.785 122.625 119.800 0.067 0.000 2.289 81 Q HA 0.447 4.732 4.340 -0.091 0.000 0.270 81 Q C -1.186 174.828 176.000 0.024 0.000 1.038 81 Q CA -0.672 55.149 55.803 0.030 0.000 0.812 81 Q CB 2.275 31.124 28.738 0.185 0.000 1.300 81 Q HN 0.617 nan 8.270 nan 0.000 0.427 82 M N 2.451 121.918 119.600 -0.222 0.000 2.436 82 M HA 0.603 5.029 4.480 -0.091 0.000 0.331 82 M C -1.086 174.947 176.300 -0.445 0.000 1.135 82 M CA -0.215 54.991 55.300 -0.158 0.000 0.987 82 M CB 0.889 33.413 32.600 -0.128 0.000 1.687 82 M HN 0.575 nan 8.290 nan 0.000 0.445 83 F N -0.021 119.913 119.950 -0.026 0.000 2.824 83 F HA 0.561 5.033 4.527 -0.091 0.000 0.330 83 F C -0.161 175.597 175.800 -0.071 0.000 1.175 83 F CA -0.752 57.223 58.000 -0.041 0.000 0.974 83 F CB 1.434 40.418 39.000 -0.028 0.000 1.430 83 F HN 0.401 nan 8.300 nan 0.000 0.507 84 Q N -0.345 119.523 119.800 0.112 0.000 2.423 84 Q HA 0.559 4.845 4.340 -0.091 0.000 0.278 84 Q C -0.611 175.293 176.000 -0.160 0.000 1.097 84 Q CA -1.097 54.650 55.803 -0.095 0.000 0.809 84 Q CB 2.550 31.207 28.738 -0.135 0.000 1.391 84 Q HN 0.884 nan 8.270 nan 0.000 0.428 85 G N 0.378 108.906 108.800 -0.453 0.000 2.351 85 G HA2 0.266 4.172 3.960 -0.091 0.000 0.287 85 G HA3 0.266 4.172 3.960 -0.091 0.000 0.287 85 G C 0.258 175.003 174.900 -0.258 0.000 1.159 85 G CA -0.223 44.678 45.100 -0.331 0.000 0.929 85 G HN 0.423 nan 8.290 nan 0.000 0.435 86 V N 2.343 122.165 119.914 -0.154 0.000 3.471 86 V HA 0.415 4.480 4.120 -0.091 0.000 0.258 86 V C 0.791 176.838 176.094 -0.078 0.000 1.192 86 V CA 1.009 63.234 62.300 -0.125 0.000 1.116 86 V CB -0.421 31.324 31.823 -0.130 0.000 0.792 86 V HN 0.635 nan 8.190 nan 0.000 0.459 87 K N -0.226 120.139 120.400 -0.059 0.000 2.575 87 K HA 0.370 4.635 4.320 -0.091 0.000 0.255 87 K C -1.460 175.193 176.600 0.088 0.000 0.953 87 K CA -0.215 56.078 56.287 0.011 0.000 0.840 87 K CB 1.974 34.465 32.500 -0.016 0.000 1.303 87 K HN 0.119 nan 8.250 nan 0.000 0.438 88 S N 4.264 120.054 115.700 0.151 0.000 2.456 88 S HA 0.559 4.975 4.470 -0.091 0.000 0.316 88 S C -0.507 174.204 174.600 0.185 0.000 1.089 88 S CA -0.638 57.672 58.200 0.183 0.000 1.101 88 S CB 0.548 63.856 63.200 0.181 0.000 0.995 88 S HN 0.447 nan 8.310 nan 0.000 0.468 89 I N 5.355 126.065 120.570 0.232 0.000 2.495 89 I HA 0.314 4.430 4.170 -0.091 0.000 0.277 89 I C -2.433 173.873 176.117 0.315 0.000 1.045 89 I CA -2.188 59.269 61.300 0.260 0.000 1.135 89 I CB 1.813 39.978 38.000 0.275 0.000 1.241 89 I HN 0.316 nan 8.210 nan 0.000 0.469 90 P HA 0.049 nan 4.420 nan 0.000 0.278 90 P C -0.420 176.922 177.300 0.070 0.000 1.238 90 P CA -0.097 63.078 63.100 0.125 0.000 0.794 90 P CB 0.793 32.530 31.700 0.061 0.000 0.955 91 H N 3.870 122.762 119.070 -0.297 0.000 3.001 91 H HA 0.002 4.504 4.556 -0.090 0.000 0.334 91 H C -1.416 173.735 175.328 -0.296 0.000 1.034 91 H CA -0.619 54.984 56.048 -0.742 0.000 1.420 91 H CB 0.339 29.500 29.762 -1.002 0.000 1.405 91 H HN 0.216 nan 8.280 nan 0.000 0.593 92 P HA -0.088 nan 4.420 nan 0.000 0.218 92 P C 1.228 178.570 177.300 0.071 0.000 1.148 92 P CA 1.737 64.754 63.100 -0.138 0.000 0.822 92 P CB 0.017 31.582 31.700 -0.224 0.000 0.784 93 G N -2.397 106.612 108.800 0.349 0.000 2.744 93 G HA2 -0.169 3.736 3.960 -0.091 0.000 0.211 93 G HA3 -0.169 3.736 3.960 -0.091 0.000 0.211 93 G C 0.048 175.007 174.900 0.098 0.000 1.143 93 G CA -0.172 45.048 45.100 0.200 0.000 0.788 93 G HN 0.225 nan 8.290 nan 0.000 0.534 94 Y N 3.236 123.541 120.300 0.008 0.000 2.650 94 Y HA 0.326 4.821 4.550 -0.091 0.000 0.331 94 Y C 0.558 176.422 175.900 -0.060 0.000 1.165 94 Y CA -1.035 57.039 58.100 -0.042 0.000 1.473 94 Y CB 0.440 38.885 38.460 -0.026 0.000 1.224 94 Y HN 0.069 nan 8.280 nan 0.000 0.533 95 S N 4.221 119.468 115.700 -0.754 0.000 2.437 95 S HA 0.223 4.639 4.470 -0.091 0.000 0.305 95 S C 0.545 174.557 174.600 -0.981 0.000 1.109 95 S CA -0.335 57.401 58.200 -0.773 0.000 1.099 95 S CB 0.437 63.277 63.200 -0.600 0.000 1.004 95 S HN 0.891 nan 8.310 nan 0.000 0.475 96 H N 2.334 121.128 119.070 -0.460 0.000 2.407 96 H HA -0.100 4.402 4.556 -0.091 0.000 0.293 96 H C -0.751 174.400 175.328 -0.294 0.000 1.122 96 H CA 2.093 57.957 56.048 -0.306 0.000 1.232 96 H CB -1.978 27.703 29.762 -0.135 0.000 1.361 96 H HN 0.570 nan 8.280 nan 0.000 0.498 97 P HA 0.123 nan 4.420 nan 0.000 0.216 97 P C 1.209 178.224 177.300 -0.476 0.000 1.151 97 P CA 0.975 63.889 63.100 -0.310 0.000 0.863 97 P CB -0.088 31.463 31.700 -0.248 0.000 0.790 98 G N -0.536 107.955 108.800 -0.516 0.000 2.539 98 G HA2 0.078 3.984 3.960 -0.091 0.000 0.258 98 G HA3 0.078 3.984 3.960 -0.091 0.000 0.258 98 G C -0.176 174.419 174.900 -0.507 0.000 1.202 98 G CA -0.233 44.533 45.100 -0.556 0.000 0.851 98 G HN 0.302 nan 8.290 nan 0.000 0.556 99 H N -0.285 118.584 119.070 -0.336 0.000 2.526 99 H HA 0.200 4.702 4.556 -0.090 0.000 0.274 99 H C 1.080 176.423 175.328 0.025 0.000 0.999 99 H CA -0.283 55.632 56.048 -0.221 0.000 1.157 99 H CB 0.487 29.867 29.762 -0.636 0.000 1.407 99 H HN 0.282 nan 8.280 nan 0.000 0.568 100 S N 0.895 116.631 115.700 0.061 0.000 2.576 100 S HA -0.014 4.401 4.470 -0.091 0.000 0.276 100 S C 0.571 175.259 174.600 0.147 0.000 1.339 100 S CA -0.491 57.770 58.200 0.102 0.000 1.039 100 S CB 0.237 63.448 63.200 0.018 0.000 0.902 100 S HN 0.652 nan 8.310 nan 0.000 0.516 101 N N 0.630 119.391 118.700 0.102 0.000 2.738 101 N HA -0.174 4.512 4.740 -0.091 0.000 0.249 101 N C -1.228 174.230 175.510 -0.086 0.000 1.047 101 N CA 0.429 53.394 53.050 -0.142 0.000 0.707 101 N CB -0.834 37.497 38.487 -0.260 0.000 0.937 101 N HN 0.558 nan 8.380 nan 0.000 0.545 102 D N 1.320 121.727 120.400 0.011 0.000 2.713 102 D HA 0.296 4.881 4.640 -0.091 0.000 0.229 102 D C -0.355 175.836 176.300 -0.182 0.000 1.136 102 D CA -0.163 53.808 54.000 -0.049 0.000 1.010 102 D CB -0.136 40.764 40.800 0.166 0.000 1.084 102 D HN 0.500 nan 8.370 nan 0.000 0.495 103 L N -0.860 120.185 121.223 -0.297 0.000 2.466 103 L HA 0.712 4.997 4.340 -0.091 0.000 0.258 103 L C -1.326 175.469 176.870 -0.126 0.000 0.973 103 L CA -1.082 53.633 54.840 -0.208 0.000 0.826 103 L CB 2.217 44.135 42.059 -0.235 0.000 1.372 103 L HN 0.026 nan 8.230 nan 0.000 0.409 104 M N 2.936 122.541 119.600 0.008 0.000 2.470 104 M HA 0.572 4.997 4.480 -0.091 0.000 0.285 104 M C -2.208 174.217 176.300 0.209 0.000 1.213 104 M CA -0.532 54.846 55.300 0.130 0.000 0.901 104 M CB 2.531 35.139 32.600 0.014 0.000 1.718 104 M HN 0.763 nan 8.290 nan 0.000 0.469 105 L N 4.780 126.183 121.223 0.300 0.000 2.307 105 L HA 0.594 4.880 4.340 -0.091 0.000 0.282 105 L C -1.055 176.027 176.870 0.352 0.000 1.051 105 L CA -0.580 54.440 54.840 0.301 0.000 0.804 105 L CB 1.666 43.825 42.059 0.168 0.000 1.197 105 L HN 0.671 nan 8.230 nan 0.000 0.431 106 I N 3.819 124.583 120.570 0.323 0.000 2.418 106 I HA 0.307 4.422 4.170 -0.091 0.000 0.287 106 I C -0.283 175.775 176.117 -0.098 0.000 1.008 106 I CA -0.611 60.785 61.300 0.159 0.000 1.104 106 I CB 1.998 40.089 38.000 0.151 0.000 1.264 106 I HN 0.498 nan 8.210 nan 0.000 0.438 107 K N 7.132 127.233 120.400 -0.497 0.000 2.183 107 K HA 0.584 4.850 4.320 -0.091 0.000 0.274 107 K C -0.932 175.377 176.600 -0.485 0.000 1.009 107 K CA -0.541 55.118 56.287 -1.048 0.000 0.888 107 K CB 1.036 32.670 32.500 -1.442 0.000 1.078 107 K HN 0.541 nan 8.250 nan 0.000 0.459 108 L N 3.501 124.462 121.223 -0.437 0.000 2.399 108 L HA 0.147 4.433 4.340 -0.091 0.000 0.266 108 L C 1.400 178.187 176.870 -0.137 0.000 1.114 108 L CA -0.740 53.968 54.840 -0.220 0.000 0.804 108 L CB 0.780 42.656 42.059 -0.305 0.000 1.146 108 L HN 0.813 nan 8.230 nan 0.000 0.451 109 N N 1.065 119.761 118.700 -0.007 0.000 2.289 109 N HA -0.149 4.536 4.740 -0.091 0.000 0.184 109 N C 0.201 175.733 175.510 0.038 0.000 1.016 109 N CA 0.888 53.937 53.050 -0.002 0.000 0.872 109 N CB -0.118 38.377 38.487 0.013 0.000 0.973 109 N HN 0.676 nan 8.380 nan 0.000 0.433 110 R N -1.948 118.636 120.500 0.139 0.000 2.781 110 R HA 0.472 4.758 4.340 -0.091 0.000 0.269 110 R C -1.147 175.254 176.300 0.168 0.000 1.025 110 R CA -1.051 55.136 56.100 0.146 0.000 0.914 110 R CB 1.309 31.707 30.300 0.163 0.000 1.236 110 R HN -0.187 nan 8.270 nan 0.000 0.465 111 R N 0.814 121.393 120.500 0.130 0.000 2.594 111 R HA 0.188 4.473 4.340 -0.091 0.000 0.272 111 R C 0.405 176.817 176.300 0.186 0.000 1.074 111 R CA -0.406 55.752 56.100 0.096 0.000 1.105 111 R CB 0.190 30.537 30.300 0.079 0.000 1.008 111 R HN 0.536 nan 8.270 nan 0.000 0.472 112 I N -1.077 119.539 120.570 0.076 0.000 2.882 112 I HA 0.191 4.306 4.170 -0.091 0.000 0.286 112 I C 0.241 176.466 176.117 0.180 0.000 1.139 112 I CA -0.182 61.239 61.300 0.201 0.000 1.379 112 I CB 0.483 38.491 38.000 0.013 0.000 1.410 112 I HN 0.413 nan 8.210 nan 0.000 0.594 113 R N 4.934 125.560 120.500 0.210 0.000 2.204 113 R HA 0.407 4.693 4.340 -0.091 0.000 0.341 113 R C -2.356 173.999 176.300 0.092 0.000 1.035 113 R CA -2.004 54.168 56.100 0.119 0.000 0.887 113 R CB 0.570 30.929 30.300 0.098 0.000 1.114 113 R HN 0.562 nan 8.270 nan 0.000 0.473 114 P HA -0.041 nan 4.420 nan 0.000 0.260 114 P C -0.795 176.528 177.300 0.039 0.000 1.207 114 P CA 0.424 63.553 63.100 0.048 0.000 0.780 114 P CB 0.952 32.672 31.700 0.033 0.000 0.789 115 T N -0.269 114.308 114.554 0.038 0.000 2.696 115 T HA 0.364 4.660 4.350 -0.091 0.000 0.291 115 T C 1.131 175.834 174.700 0.005 0.000 1.095 115 T CA -0.851 61.259 62.100 0.018 0.000 1.026 115 T CB 1.418 70.298 68.868 0.020 0.000 1.390 115 T HN 0.305 nan 8.240 nan 0.000 0.513 116 K N -0.185 120.199 120.400 -0.026 0.000 2.365 116 K HA 0.040 4.306 4.320 -0.091 0.000 0.199 116 K C 0.655 177.235 176.600 -0.033 0.000 1.045 116 K CA 1.069 57.327 56.287 -0.049 0.000 0.962 116 K CB -0.062 32.364 32.500 -0.122 0.000 0.759 116 K HN 0.428 nan 8.250 nan 0.000 0.469 117 D N 0.820 121.218 120.400 -0.004 0.000 2.355 117 D HA 0.049 4.635 4.640 -0.091 0.000 0.206 117 D C -0.262 176.046 176.300 0.014 0.000 1.010 117 D CA 0.445 54.457 54.000 0.021 0.000 0.875 117 D CB 0.870 41.702 40.800 0.055 0.000 0.966 117 D HN -0.026 nan 8.370 nan 0.000 0.512 118 V N 1.849 121.784 119.914 0.036 0.000 2.357 118 V HA 0.382 4.448 4.120 -0.091 0.000 0.281 118 V C -0.191 175.945 176.094 0.071 0.000 1.015 118 V CA -0.688 61.651 62.300 0.065 0.000 0.827 118 V CB 2.100 33.987 31.823 0.107 0.000 1.018 118 V HN -0.077 nan 8.190 nan 0.000 0.432 119 R N 5.990 126.547 120.500 0.095 0.000 2.548 119 R HA 0.497 4.782 4.340 -0.091 0.000 0.280 119 R C -3.021 173.436 176.300 0.263 0.000 1.061 119 R CA -1.634 54.555 56.100 0.148 0.000 0.915 119 R CB 3.735 34.127 30.300 0.153 0.000 1.210 119 R HN 0.393 nan 8.270 nan 0.000 0.442 120 P HA 0.212 nan 4.420 nan 0.000 0.274 120 P C -0.664 176.753 177.300 0.195 0.000 1.246 120 P CA -0.278 62.942 63.100 0.200 0.000 0.795 120 P CB 1.320 33.079 31.700 0.098 0.000 1.006 121 I N 0.415 121.022 120.570 0.063 0.000 2.785 121 I HA 0.306 4.421 4.170 -0.091 0.000 0.302 121 I C -0.166 175.873 176.117 -0.130 0.000 1.069 121 I CA -1.266 59.926 61.300 -0.181 0.000 1.045 121 I CB 2.152 39.717 38.000 -0.726 0.000 1.236 121 I HN 0.293 nan 8.210 nan 0.000 0.429 122 N N 3.613 122.224 118.700 -0.147 0.000 2.515 122 N HA 0.372 5.057 4.740 -0.091 0.000 0.279 122 N C -1.216 174.237 175.510 -0.095 0.000 1.164 122 N CA -0.685 52.313 53.050 -0.086 0.000 0.982 122 N CB 1.772 40.218 38.487 -0.067 0.000 1.170 122 N HN 0.189 nan 8.380 nan 0.000 0.474 123 V N 1.754 121.640 119.914 -0.047 0.000 2.383 123 V HA 0.124 4.190 4.120 -0.091 0.000 0.275 123 V C 0.237 176.314 176.094 -0.029 0.000 1.036 123 V CA -0.802 61.483 62.300 -0.025 0.000 0.889 123 V CB 0.855 32.690 31.823 0.019 0.000 0.985 123 V HN 0.757 nan 8.190 nan 0.000 0.459 124 S N 3.603 119.285 115.700 -0.031 0.000 2.549 124 S HA 0.267 4.683 4.470 -0.091 0.000 0.286 124 S C 0.293 174.858 174.600 -0.058 0.000 1.314 124 S CA -0.258 57.921 58.200 -0.035 0.000 1.062 124 S CB 1.105 64.293 63.200 -0.019 0.000 0.865 124 S HN 0.782 nan 8.310 nan 0.000 0.498 129 c N 4.343 122.964 118.600 0.036 0.000 2.657 129 c HA 0.215 4.730 4.570 -0.091 0.000 0.404 129 c C -1.351 172.683 174.090 -0.093 0.000 1.291 129 c CA -0.709 55.594 56.329 -0.043 0.000 2.218 129 c CB -0.077 42.409 42.510 -0.039 0.000 2.687 129 c HN 0.496 nan 8.230 nan 0.000 0.634 130 P HA 0.165 nan 4.420 nan 0.000 0.276 130 P C -0.535 176.646 177.300 -0.198 0.000 1.243 130 P CA 0.347 63.279 63.100 -0.280 0.000 0.768 130 P CB 0.794 32.141 31.700 -0.589 0.000 0.856 131 S N 2.201 117.820 115.700 -0.134 0.000 2.578 131 S HA 0.633 5.048 4.470 -0.091 0.000 0.283 131 S C 0.387 174.939 174.600 -0.079 0.000 1.195 131 S CA -0.870 57.277 58.200 -0.088 0.000 1.050 131 S CB 1.077 64.237 63.200 -0.067 0.000 1.012 131 S HN 0.659 nan 8.310 nan 0.000 0.511 132 A N 1.502 124.293 122.820 -0.049 0.000 2.613 132 A HA 0.451 4.717 4.320 -0.091 0.000 0.230 132 A C 1.605 179.170 177.584 -0.032 0.000 1.051 132 A CA 0.419 52.438 52.037 -0.029 0.000 0.754 132 A CB -1.388 17.606 19.000 -0.010 0.000 0.979 132 A HN 2.502 nan 8.150 nan 0.000 0.510 133 G N 1.112 109.898 108.800 -0.023 0.000 2.284 133 G HA2 -0.230 3.676 3.960 -0.091 0.000 0.247 133 G HA3 -0.230 3.676 3.960 -0.091 0.000 0.247 133 G C 0.573 175.454 174.900 -0.032 0.000 1.012 133 G CA 0.593 45.679 45.100 -0.022 0.000 0.618 133 G HN 1.392 nan 8.290 nan 0.000 0.521 134 T N 1.986 116.509 114.554 -0.051 0.000 2.867 134 T HA 0.355 4.651 4.350 -0.091 0.000 0.297 134 T C 0.452 175.121 174.700 -0.052 0.000 0.989 134 T CA 0.733 62.795 62.100 -0.063 0.000 1.159 134 T CB 1.154 69.961 68.868 -0.101 0.000 0.928 134 T HN 0.474 nan 8.240 nan 0.000 0.538 135 K N 3.012 123.388 120.400 -0.040 0.000 2.258 135 K HA 0.415 4.681 4.320 -0.091 0.000 0.284 135 K C -0.836 175.743 176.600 -0.035 0.000 1.051 135 K CA -0.590 55.680 56.287 -0.029 0.000 0.923 135 K CB 0.262 32.751 32.500 -0.018 0.000 1.046 135 K HN 0.653 nan 8.250 nan 0.000 0.474 136 c N 3.275 121.855 118.600 -0.035 0.000 2.719 136 c HA 0.520 5.036 4.570 -0.091 0.000 0.327 136 c C -0.979 173.093 174.090 -0.030 0.000 1.238 136 c CA -1.173 55.132 56.329 -0.041 0.000 1.727 136 c CB 1.221 43.695 42.510 -0.061 0.000 2.256 136 c HN 0.688 nan 8.230 nan 0.000 0.489 137 L N 2.451 123.662 121.223 -0.020 0.000 2.325 137 L HA 0.710 4.996 4.340 -0.091 0.000 0.281 137 L C -0.721 176.142 176.870 -0.012 0.000 1.004 137 L CA -0.007 54.833 54.840 -0.001 0.000 0.823 137 L CB 1.250 43.332 42.059 0.040 0.000 1.236 137 L HN 0.637 nan 8.230 nan 0.000 0.415 138 V N 5.241 125.137 119.914 -0.030 0.000 2.581 138 V HA 0.807 4.873 4.120 -0.091 0.000 0.303 138 V C -0.235 175.848 176.094 -0.019 0.000 1.041 138 V CA -0.077 62.202 62.300 -0.036 0.000 0.907 138 V CB 2.252 34.035 31.823 -0.067 0.000 0.994 138 V HN 0.994 nan 8.190 nan 0.000 0.442 139 S N 3.771 119.454 115.700 -0.029 0.000 2.579 139 S HA 1.023 5.438 4.470 -0.091 0.000 0.272 139 S C -0.424 174.076 174.600 -0.167 0.000 1.141 139 S CA -0.166 57.971 58.200 -0.105 0.000 0.843 139 S CB 1.770 64.893 63.200 -0.127 0.000 1.122 139 S HN 1.936 nan 8.310 nan 0.000 0.468 140 G N -0.237 108.381 108.800 -0.304 0.000 2.338 140 G HA2 0.404 4.309 3.960 -0.091 0.000 0.295 140 G HA3 0.404 4.309 3.960 -0.091 0.000 0.295 140 G C -1.204 173.472 174.900 -0.374 0.000 1.461 140 G CA -0.802 44.095 45.100 -0.340 0.000 0.817 140 G HN 0.636 nan 8.290 nan 0.000 0.556 141 W N 1.181 122.507 121.300 0.043 0.000 3.325 141 W HA 0.352 4.955 4.660 -0.095 0.000 0.370 141 W C 1.220 177.826 176.519 0.144 0.000 1.169 141 W CA -0.134 57.241 57.345 0.050 0.000 1.874 141 W CB 0.530 29.994 29.460 0.006 0.000 1.076 141 W HN 0.810 nan 8.180 nan 0.000 0.684 142 G N 0.846 109.806 108.800 0.268 0.000 2.699 142 G HA2 0.066 3.971 3.960 -0.091 0.000 0.246 142 G HA3 0.066 3.971 3.960 -0.091 0.000 0.246 142 G C 0.213 175.257 174.900 0.240 0.000 1.219 142 G CA -0.119 45.154 45.100 0.288 0.000 0.866 142 G HN -0.085 nan 8.290 nan 0.000 0.572 143 T N -1.682 112.947 114.554 0.125 0.000 2.946 143 T HA 0.193 4.488 4.350 -0.091 0.000 0.311 143 T C 1.797 176.499 174.700 0.003 0.000 1.063 143 T CA 0.877 62.910 62.100 -0.111 0.000 1.139 143 T CB 0.366 69.091 68.868 -0.239 0.000 0.994 143 T HN 0.817 nan 8.240 nan 0.000 0.547 144 T N 1.516 116.084 114.554 0.024 0.000 3.086 144 T HA 0.345 4.641 4.350 -0.091 0.000 0.250 144 T C 0.332 175.068 174.700 0.061 0.000 1.074 144 T CA -0.188 61.958 62.100 0.076 0.000 0.988 144 T CB 0.155 69.112 68.868 0.148 0.000 0.988 144 T HN 0.373 nan 8.240 nan 0.000 0.530 145 K N 0.687 121.107 120.400 0.033 0.000 2.477 145 K HA 0.736 5.002 4.320 -0.091 0.000 0.255 145 K C -1.389 175.204 176.600 -0.012 0.000 0.952 145 K CA -0.571 55.718 56.287 0.004 0.000 0.826 145 K CB 2.255 34.753 32.500 -0.004 0.000 1.331 145 K HN 0.058 nan 8.250 nan 0.000 0.437 146 S N 1.096 116.778 115.700 -0.029 0.000 2.543 146 S HA 0.400 4.815 4.470 -0.091 0.000 0.273 146 S C -2.262 172.273 174.600 -0.107 0.000 1.152 146 S CA -0.945 57.227 58.200 -0.047 0.000 0.910 146 S CB 1.297 64.473 63.200 -0.040 0.000 1.105 146 S HN 0.394 nan 8.310 nan 0.000 0.465 147 P HA -0.003 nan 4.420 nan 0.000 0.241 147 P C -0.125 177.189 177.300 0.024 0.000 1.191 147 P CA 0.226 63.283 63.100 -0.071 0.000 0.771 147 P CB -0.028 31.604 31.700 -0.113 0.000 0.929 148 Q N 1.023 120.816 119.800 -0.011 0.000 2.297 148 Q HA 0.166 4.452 4.340 -0.091 0.000 0.267 148 Q C -0.279 175.710 176.000 -0.020 0.000 1.006 148 Q CA -0.187 55.613 55.803 -0.005 0.000 0.896 148 Q CB 0.723 29.451 28.738 -0.018 0.000 1.186 148 Q HN -0.098 nan 8.270 nan 0.000 0.392 149 V N 3.540 123.432 119.914 -0.038 0.000 2.614 149 V HA 0.105 4.170 4.120 -0.091 0.000 0.291 149 V C -0.291 175.727 176.094 -0.127 0.000 1.049 149 V CA -0.018 62.188 62.300 -0.158 0.000 1.038 149 V CB 0.086 31.801 31.823 -0.179 0.000 0.980 149 V HN 0.933 nan 8.190 nan 0.000 0.481 150 H N 4.468 123.299 119.070 -0.399 0.000 3.243 150 H HA 0.406 4.954 4.556 -0.014 0.000 0.330 150 H C -1.161 174.008 175.328 -0.264 0.000 1.269 150 H CA -0.598 55.303 56.048 -0.245 0.000 1.632 150 H CB 0.231 29.929 29.762 -0.106 0.000 1.982 150 H HN 0.441 nan 8.280 nan 0.000 0.536 151 F N 5.528 125.320 119.950 -0.264 0.000 2.418 151 F HA 0.357 4.842 4.527 -0.069 0.000 0.341 151 F C -1.423 174.192 175.800 -0.308 0.000 1.120 151 F CA -1.395 56.496 58.000 -0.182 0.000 1.232 151 F CB 0.557 39.514 39.000 -0.070 0.000 1.175 151 F HN 0.404 nan 8.300 nan 0.000 0.569 152 P HA 0.194 nan 4.420 nan 0.000 0.282 152 P C -0.215 177.116 177.300 0.051 0.000 1.287 152 P CA -0.393 62.719 63.100 0.020 0.000 0.792 152 P CB 1.318 33.058 31.700 0.067 0.000 1.163 153 K N -0.747 119.668 120.400 0.024 0.000 2.242 153 K HA 0.130 4.395 4.320 -0.091 0.000 0.200 153 K C 0.616 177.208 176.600 -0.012 0.000 1.050 153 K CA 0.650 56.944 56.287 0.011 0.000 0.981 153 K CB -0.186 32.316 32.500 0.003 0.000 0.795 153 K HN 0.442 nan 8.250 nan 0.000 0.477 154 V N -1.814 118.057 119.914 -0.071 0.000 3.160 154 V HA 0.454 4.519 4.120 -0.091 0.000 0.310 154 V C -0.632 175.338 176.094 -0.207 0.000 1.181 154 V CA -1.702 60.436 62.300 -0.270 0.000 1.047 154 V CB 1.256 32.523 31.823 -0.927 0.000 1.068 154 V HN -0.063 nan 8.190 nan 0.000 0.441 155 L N 2.565 123.577 121.223 -0.352 0.000 2.640 155 L HA 0.212 4.498 4.340 -0.091 0.000 0.280 155 L C 0.240 176.892 176.870 -0.363 0.000 1.229 155 L CA 1.231 55.691 54.840 -0.633 0.000 0.919 155 L CB -0.163 41.600 42.059 -0.494 0.000 1.168 155 L HN 0.818 nan 8.230 nan 0.000 0.496 156 Q N 4.249 123.849 119.800 -0.334 0.000 2.245 156 Q HA 0.398 4.683 4.340 -0.091 0.000 0.256 156 Q C -0.918 175.003 176.000 -0.131 0.000 0.942 156 Q CA -0.298 55.410 55.803 -0.158 0.000 0.896 156 Q CB 1.829 30.512 28.738 -0.093 0.000 1.272 156 Q HN 0.713 nan 8.270 nan 0.000 0.442 157 c N 2.398 120.960 118.600 -0.063 0.000 2.507 157 c HA 0.794 5.310 4.570 -0.091 0.000 0.319 157 c C -0.785 173.296 174.090 -0.014 0.000 1.208 157 c CA -0.623 55.683 56.329 -0.038 0.000 1.619 157 c CB 1.335 43.835 42.510 -0.017 0.000 2.230 157 c HN 0.765 nan 8.230 nan 0.000 0.492 158 L N 4.110 125.328 121.223 -0.008 0.000 2.526 158 L HA 0.527 4.813 4.340 -0.091 0.000 0.263 158 L C -1.139 175.731 176.870 0.000 0.000 0.943 158 L CA -0.051 54.790 54.840 0.002 0.000 0.859 158 L CB 1.472 43.536 42.059 0.009 0.000 1.313 158 L HN 0.613 nan 8.230 nan 0.000 0.406 159 N N 5.052 123.754 118.700 0.004 0.000 2.499 159 N HA 0.686 5.372 4.740 -0.091 0.000 0.281 159 N C -0.955 174.556 175.510 0.002 0.000 1.098 159 N CA -0.002 53.049 53.050 0.000 0.000 0.979 159 N CB 1.406 39.895 38.487 0.003 0.000 1.121 159 N HN 0.694 nan 8.380 nan 0.000 0.466 160 I N -1.943 118.623 120.570 -0.006 0.000 2.752 160 I HA 0.456 4.571 4.170 -0.091 0.000 0.295 160 I C -0.632 175.487 176.117 0.004 0.000 1.219 160 I CA -0.826 60.478 61.300 0.006 0.000 1.030 160 I CB 2.131 40.135 38.000 0.006 0.000 1.259 160 I HN 0.060 nan 8.210 nan 0.000 0.423 161 S N 3.406 119.118 115.700 0.020 0.000 2.489 161 S HA 0.545 4.961 4.470 -0.091 0.000 0.291 161 S C -0.068 174.556 174.600 0.040 0.000 1.151 161 S CA -0.645 57.564 58.200 0.014 0.000 1.082 161 S CB 1.991 65.196 63.200 0.009 0.000 1.019 161 S HN 0.444 nan 8.310 nan 0.000 0.492 162 V N 4.291 124.216 119.914 0.018 0.000 2.572 162 V HA 0.163 4.228 4.120 -0.091 0.000 0.291 162 V C -0.023 176.099 176.094 0.046 0.000 1.039 162 V CA -0.261 62.066 62.300 0.044 0.000 1.055 162 V CB 0.203 31.970 31.823 -0.094 0.000 0.969 162 V HN 0.595 nan 8.190 nan 0.000 0.482 163 L N 3.973 125.253 121.223 0.096 0.000 2.416 163 L HA 0.464 4.749 4.340 -0.091 0.000 0.262 163 L C 0.761 177.671 176.870 0.065 0.000 1.093 163 L CA 0.179 55.063 54.840 0.073 0.000 0.801 163 L CB 1.301 43.412 42.059 0.087 0.000 1.191 163 L HN 0.801 nan 8.230 nan 0.000 0.459 164 S N -0.370 115.358 115.700 0.046 0.000 2.572 164 S HA 0.064 4.480 4.470 -0.091 0.000 0.279 164 S C 0.726 175.364 174.600 0.063 0.000 1.341 164 S CA -0.460 57.764 58.200 0.040 0.000 1.043 164 S CB 0.946 64.162 63.200 0.026 0.000 0.887 164 S HN 0.603 nan 8.310 nan 0.000 0.516 165 Q N 1.386 121.224 119.800 0.063 0.000 2.181 165 Q HA -0.154 4.131 4.340 -0.091 0.000 0.205 165 Q C 1.890 177.934 176.000 0.074 0.000 0.980 165 Q CA 1.942 57.795 55.803 0.082 0.000 0.862 165 Q CB -0.330 28.451 28.738 0.072 0.000 0.905 165 Q HN 0.825 nan 8.270 nan 0.000 0.429 166 K N 0.202 120.634 120.400 0.053 0.000 2.002 166 K HA -0.105 4.161 4.320 -0.091 0.000 0.209 166 K C 1.868 178.496 176.600 0.047 0.000 1.048 166 K CA 1.753 58.067 56.287 0.045 0.000 0.930 166 K CB -0.178 32.341 32.500 0.030 0.000 0.714 166 K HN 0.196 nan 8.250 nan 0.000 0.438 167 R N -0.429 120.098 120.500 0.044 0.000 2.096 167 R HA -0.104 4.181 4.340 -0.091 0.000 0.235 167 R C 2.671 179.005 176.300 0.056 0.000 1.127 167 R CA 1.299 57.421 56.100 0.038 0.000 0.968 167 R CB -0.948 29.371 30.300 0.033 0.000 0.861 167 R HN 0.366 nan 8.270 nan 0.000 0.440 168 c N 1.357 120.011 118.600 0.089 0.000 2.413 168 c HA -0.109 4.406 4.570 -0.091 0.000 0.277 168 c C 2.181 176.370 174.090 0.164 0.000 1.265 168 c CA 1.096 57.508 56.329 0.139 0.000 1.752 168 c CB -0.630 41.970 42.510 0.150 0.000 1.998 168 c HN 0.477 nan 8.230 nan 0.000 0.489 169 E N 0.165 120.440 120.200 0.124 0.000 2.150 169 E HA -0.156 4.139 4.350 -0.091 0.000 0.193 169 E C 1.708 178.365 176.600 0.095 0.000 0.985 169 E CA 1.354 57.829 56.400 0.125 0.000 0.814 169 E CB -0.120 29.635 29.700 0.092 0.000 0.752 169 E HN 0.678 nan 8.360 nan 0.000 0.466 170 D N 0.671 121.101 120.400 0.052 0.000 2.097 170 D HA -0.107 4.479 4.640 -0.091 0.000 0.197 170 D C 1.974 178.253 176.300 -0.034 0.000 0.984 170 D CA 1.230 55.238 54.000 0.013 0.000 0.826 170 D CB -0.252 40.548 40.800 -0.001 0.000 0.973 170 D HN 0.140 nan 8.370 nan 0.000 0.460 171 A N 0.042 122.806 122.820 -0.093 0.000 1.940 171 A HA -0.171 4.095 4.320 -0.091 0.000 0.219 171 A C 0.374 177.654 177.584 -0.506 0.000 1.176 171 A CA 1.172 53.008 52.037 -0.334 0.000 0.631 171 A CB -0.462 18.279 19.000 -0.432 0.000 0.814 171 A HN 0.276 nan 8.150 nan 0.000 0.446 172 Y N -0.758 119.593 120.300 0.086 0.000 2.662 172 Y HA 0.297 4.791 4.550 -0.093 0.000 0.358 172 Y C -2.330 173.648 175.900 0.130 0.000 1.041 172 Y CA -2.704 55.485 58.100 0.149 0.000 1.184 172 Y CB 0.911 39.524 38.460 0.255 0.000 1.114 172 Y HN 0.153 nan 8.280 nan 0.000 0.650 173 P HA -0.072 nan 4.420 nan 0.000 0.238 173 P C -0.525 176.848 177.300 0.120 0.000 1.649 173 P CA 0.893 64.067 63.100 0.123 0.000 0.960 173 P CB -0.225 31.517 31.700 0.071 0.000 1.911 177 D N 3.484 123.994 120.400 0.184 0.000 2.566 177 D HA 0.362 4.947 4.640 -0.091 0.000 0.254 177 D C 0.141 176.513 176.300 0.121 0.000 1.090 177 D CA -0.125 53.952 54.000 0.128 0.000 1.034 177 D CB 2.150 43.019 40.800 0.116 0.000 1.434 177 D HN 0.595 nan 8.370 nan 0.000 0.509 178 D N -1.234 119.217 120.400 0.085 0.000 2.312 178 D HA -0.085 4.501 4.640 -0.091 0.000 0.211 178 D C 1.202 177.545 176.300 0.073 0.000 0.964 178 D CA 1.450 55.490 54.000 0.067 0.000 0.877 178 D CB 0.121 40.936 40.800 0.025 0.000 0.924 178 D HN 0.343 nan 8.370 nan 0.000 0.515 179 T N -2.034 112.580 114.554 0.100 0.000 3.272 179 T HA 0.202 4.497 4.350 -0.091 0.000 0.250 179 T C 0.733 175.575 174.700 0.237 0.000 1.082 179 T CA -0.426 61.768 62.100 0.156 0.000 0.968 179 T CB -0.642 68.385 68.868 0.264 0.000 1.015 179 T HN 0.205 nan 8.240 nan 0.000 0.563 180 M N 0.046 119.767 119.600 0.203 0.000 2.622 180 M HA 0.825 5.251 4.480 -0.091 0.000 0.276 180 M C -1.740 174.690 176.300 0.216 0.000 1.265 180 M CA -1.518 53.880 55.300 0.164 0.000 0.850 180 M CB 1.961 34.647 32.600 0.144 0.000 1.720 180 M HN 0.048 nan 8.290 nan 0.000 0.465 181 F N -1.219 118.786 119.950 0.091 0.000 2.631 181 F HA 0.853 5.326 4.527 -0.090 0.000 0.308 181 F C -1.745 174.103 175.800 0.081 0.000 1.097 181 F CA -1.247 56.801 58.000 0.079 0.000 0.952 181 F CB 0.925 39.972 39.000 0.079 0.000 1.307 181 F HN 0.755 nan 8.300 nan 0.000 0.450 182 c N 2.485 121.263 118.600 0.297 0.000 2.365 182 c HA 0.965 5.481 4.570 -0.091 0.000 0.351 182 c C 0.205 174.514 174.090 0.365 0.000 1.240 182 c CA 0.028 56.473 56.329 0.194 0.000 2.062 182 c CB 0.306 42.901 42.510 0.141 0.000 2.387 182 c HN 1.098 nan 8.230 nan 0.000 0.537 183 A N 1.611 124.634 122.820 0.338 0.000 2.488 183 A HA 0.875 5.141 4.320 -0.091 0.000 0.298 183 A C -0.302 177.410 177.584 0.213 0.000 1.044 183 A CA 0.303 52.513 52.037 0.288 0.000 0.693 183 A CB 1.053 20.220 19.000 0.278 0.000 1.272 183 A HN 2.307 nan 8.150 nan 0.000 0.402 184 G N 1.560 110.435 108.800 0.125 0.000 2.992 184 G HA2 0.079 3.985 3.960 -0.091 0.000 0.677 184 G HA3 0.079 3.985 3.960 -0.091 0.000 0.677 184 G C -0.861 174.078 174.900 0.065 0.000 1.191 184 G CA -0.264 44.891 45.100 0.091 0.000 1.178 184 G HN 0.663 nan 8.290 nan 0.000 0.506 185 D N 0.953 121.380 120.400 0.045 0.000 3.071 185 D HA 0.493 5.079 4.640 -0.091 0.000 0.259 185 D C 0.836 177.148 176.300 0.021 0.000 1.331 185 D CA 0.817 54.835 54.000 0.030 0.000 0.861 185 D CB 0.819 41.633 40.800 0.024 0.000 1.059 185 D HN 0.861 nan 8.370 nan 0.000 0.486 186 A N -1.062 121.762 122.820 0.007 0.000 2.342 186 A HA 0.623 4.889 4.320 -0.091 0.000 0.323 186 A C 1.245 178.832 177.584 0.004 0.000 1.125 186 A CA -0.045 51.994 52.037 0.003 0.000 0.785 186 A CB 1.431 20.431 19.000 -0.001 0.000 1.221 186 A HN 0.242 nan 8.150 nan 0.000 0.463 187 G N 1.478 110.279 108.800 0.002 0.000 2.184 187 G HA2 -0.242 3.663 3.960 -0.091 0.000 0.264 187 G HA3 -0.242 3.663 3.960 -0.091 0.000 0.264 187 G C 0.303 175.208 174.900 0.009 0.000 0.975 187 G CA 0.718 45.819 45.100 0.001 0.000 0.642 187 G HN 0.890 nan 8.290 nan 0.000 0.536 188 R N 0.535 121.045 120.500 0.016 0.000 2.295 188 R HA 0.644 4.930 4.340 -0.091 0.000 0.324 188 R C -0.734 175.589 176.300 0.038 0.000 0.968 188 R CA -0.325 55.790 56.100 0.025 0.000 0.837 188 R CB 1.523 31.837 30.300 0.023 0.000 1.133 188 R HN 0.308 nan 8.270 nan 0.000 0.450 189 D N 0.614 121.042 120.400 0.047 0.000 2.807 189 D HA 0.073 4.658 4.640 -0.091 0.000 0.279 189 D C -1.008 175.337 176.300 0.075 0.000 1.247 189 D CA -0.404 53.637 54.000 0.068 0.000 0.749 189 D CB 1.147 41.977 40.800 0.049 0.000 1.264 189 D HN 0.373 nan 8.370 nan 0.000 0.421 190 S N -0.181 115.581 115.700 0.103 0.000 2.669 190 S HA 0.776 5.192 4.470 -0.091 0.000 0.270 190 S C -0.023 174.615 174.600 0.063 0.000 1.225 190 S CA -0.515 57.745 58.200 0.100 0.000 0.991 190 S CB 1.438 64.740 63.200 0.170 0.000 0.987 190 S HN 0.759 nan 8.310 nan 0.000 0.552 191 c N -0.334 118.310 118.600 0.074 0.000 3.292 191 c HA 0.532 5.047 4.570 -0.091 0.000 0.369 191 c C -1.252 172.902 174.090 0.107 0.000 1.664 191 c CA -0.505 55.874 56.329 0.083 0.000 1.204 191 c CB 1.003 43.561 42.510 0.079 0.000 1.978 191 c HN 0.991 nan 8.230 nan 0.000 0.435 192 Q N 0.560 120.435 119.800 0.125 0.000 2.304 192 Q HA 0.413 4.699 4.340 -0.091 0.000 0.301 192 Q C 0.964 177.079 176.000 0.191 0.000 1.063 192 Q CA 2.142 58.032 55.803 0.145 0.000 0.947 192 Q CB 0.143 28.964 28.738 0.137 0.000 1.201 192 Q HN 1.490 nan 8.270 nan 0.000 0.389 193 G N 2.463 111.389 108.800 0.210 0.000 2.232 193 G HA2 -0.219 3.687 3.960 -0.091 0.000 0.226 193 G HA3 -0.219 3.687 3.960 -0.091 0.000 0.226 193 G C 0.444 175.465 174.900 0.201 0.000 0.996 193 G CA 0.157 45.407 45.100 0.250 0.000 0.626 193 G HN 0.636 nan 8.290 nan 0.000 0.509 194 D N 0.876 121.373 120.400 0.160 0.000 2.367 194 D HA 0.207 4.792 4.640 -0.091 0.000 0.207 194 D C 1.239 177.604 176.300 0.109 0.000 1.034 194 D CA 0.541 54.615 54.000 0.124 0.000 0.861 194 D CB 0.262 41.124 40.800 0.104 0.000 0.943 194 D HN 0.326 nan 8.370 nan 0.000 0.515 195 S N -0.316 115.457 115.700 0.122 0.000 2.573 195 S HA 0.235 4.650 4.470 -0.091 0.000 0.297 195 S C 1.559 176.173 174.600 0.022 0.000 1.280 195 S CA 0.982 59.248 58.200 0.109 0.000 1.061 195 S CB 0.770 64.096 63.200 0.210 0.000 0.812 195 S HN 0.499 nan 8.310 nan 0.000 0.500 196 G N 2.223 111.023 108.800 -0.001 0.000 2.234 196 G HA2 -0.208 3.698 3.960 -0.091 0.000 0.260 196 G HA3 -0.208 3.698 3.960 -0.091 0.000 0.260 196 G C 0.444 175.363 174.900 0.032 0.000 0.987 196 G CA 0.041 45.123 45.100 -0.030 0.000 0.625 196 G HN 1.150 nan 8.290 nan 0.000 0.532 197 G N 0.873 109.710 108.800 0.063 0.000 2.636 197 G HA2 0.553 4.459 3.960 -0.091 0.000 0.246 197 G HA3 0.553 4.459 3.960 -0.091 0.000 0.246 197 G C -1.727 173.226 174.900 0.088 0.000 1.216 197 G CA -0.113 45.031 45.100 0.073 0.000 0.854 197 G HN 0.373 nan 8.290 nan 0.000 0.572 198 P HA 0.308 nan 4.420 nan 0.000 0.282 198 P C -0.801 176.527 177.300 0.046 0.000 1.249 198 P CA -0.384 62.771 63.100 0.091 0.000 0.806 198 P CB 1.871 33.669 31.700 0.163 0.000 0.984 199 V N 4.058 123.979 119.914 0.012 0.000 2.349 199 V HA 0.188 4.254 4.120 -0.091 0.000 0.284 199 V C 0.205 176.285 176.094 -0.022 0.000 1.014 199 V CA -0.660 61.609 62.300 -0.052 0.000 0.826 199 V CB 1.770 33.513 31.823 -0.133 0.000 1.009 199 V HN 0.281 nan 8.190 nan 0.000 0.431 200 V N 4.136 124.035 119.914 -0.025 0.000 2.435 200 V HA 0.551 4.616 4.120 -0.091 0.000 0.290 200 V C -0.109 175.956 176.094 -0.048 0.000 1.030 200 V CA -0.329 61.937 62.300 -0.056 0.000 0.881 200 V CB 1.508 33.305 31.823 -0.043 0.000 0.983 200 V HN 0.973 nan 8.190 nan 0.000 0.445 201 c N 3.023 121.582 118.600 -0.068 0.000 2.609 201 c HA 0.477 4.993 4.570 -0.091 0.000 0.313 201 c C 0.654 174.705 174.090 -0.064 0.000 1.175 201 c CA -1.251 55.039 56.329 -0.064 0.000 1.434 201 c CB 0.681 43.138 42.510 -0.088 0.000 2.005 201 c HN 1.052 nan 8.230 nan 0.000 0.471 202 N N 1.025 119.696 118.700 -0.048 0.000 2.725 202 N HA -0.176 4.510 4.740 -0.091 0.000 0.249 202 N C 0.990 176.471 175.510 -0.048 0.000 1.103 202 N CA 0.942 53.967 53.050 -0.042 0.000 0.707 202 N CB -1.052 37.409 38.487 -0.043 0.000 1.043 202 N HN 1.708 nan 8.380 nan 0.000 0.553 203 G N -1.353 107.414 108.800 -0.055 0.000 2.168 203 G HA2 -0.348 3.558 3.960 -0.091 0.000 0.263 203 G HA3 -0.348 3.558 3.960 -0.091 0.000 0.263 203 G C 0.204 174.999 174.900 -0.174 0.000 0.977 203 G CA 0.836 45.886 45.100 -0.083 0.000 0.659 203 G HN 1.164 nan 8.290 nan 0.000 0.533 210 Q N 2.357 122.161 119.800 0.007 0.000 2.396 210 Q HA 0.670 4.956 4.340 -0.091 0.000 0.220 210 Q C 0.486 176.636 176.000 0.251 0.000 0.900 210 Q CA 1.023 56.864 55.803 0.063 0.000 0.925 210 Q CB 0.905 29.626 28.738 -0.028 0.000 1.065 210 Q HN 0.861 nan 8.270 nan 0.000 0.535 211 G N -1.070 107.876 108.800 0.244 0.000 2.682 211 G HA2 0.584 4.489 3.960 -0.091 0.000 0.303 211 G HA3 0.584 4.489 3.960 -0.091 0.000 0.303 211 G C -1.926 173.065 174.900 0.152 0.000 1.341 211 G CA -0.773 44.498 45.100 0.286 0.000 0.784 211 G HN 0.060 nan 8.290 nan 0.000 0.497 212 L N -0.047 121.265 121.223 0.149 0.000 2.409 212 L HA 0.493 4.779 4.340 -0.091 0.000 0.262 212 L C -0.127 176.887 176.870 0.241 0.000 0.992 212 L CA -1.232 53.696 54.840 0.145 0.000 0.817 212 L CB 2.379 44.491 42.059 0.089 0.000 1.350 212 L HN 0.309 nan 8.230 nan 0.000 0.411 213 V N 1.486 121.555 119.914 0.258 0.000 2.493 213 V HA -0.020 4.045 4.120 -0.091 0.000 0.292 213 V C 0.818 176.945 176.094 0.055 0.000 1.016 213 V CA 0.871 63.297 62.300 0.209 0.000 1.097 213 V CB 0.946 32.872 31.823 0.173 0.000 0.947 213 V HN 0.973 nan 8.190 nan 0.000 0.479 214 S N 5.231 120.855 115.700 -0.126 0.000 3.142 214 S HA 0.352 4.767 4.470 -0.091 0.000 0.223 214 S C -0.033 174.599 174.600 0.052 0.000 0.939 214 S CA 0.071 58.306 58.200 0.059 0.000 0.826 214 S CB 0.491 63.741 63.200 0.084 0.000 0.823 214 S HN 0.867 nan 8.310 nan 0.000 0.612 215 W N -0.333 120.711 121.300 -0.426 0.000 2.895 215 W HA 0.642 5.247 4.660 -0.092 0.000 0.377 215 W C -0.388 175.862 176.519 -0.449 0.000 1.191 215 W CA -0.449 56.622 57.345 -0.457 0.000 1.179 215 W CB 0.229 29.266 29.460 -0.706 0.000 1.469 215 W HN 0.551 nan 8.180 nan 0.000 0.577 216 G N -0.044 108.648 108.800 -0.181 0.000 2.428 216 G HA2 0.273 4.178 3.960 -0.091 0.000 0.304 216 G HA3 0.273 4.178 3.960 -0.091 0.000 0.304 216 G C -1.906 173.060 174.900 0.110 0.000 1.303 216 G CA -0.760 44.167 45.100 -0.288 0.000 0.825 216 G HN 0.435 nan 8.290 nan 0.000 0.484 217 D N -1.064 119.460 120.400 0.207 0.000 2.377 217 D HA 0.521 5.107 4.640 -0.091 0.000 0.245 217 D C -1.226 175.227 176.300 0.255 0.000 1.196 217 D CA 0.307 54.485 54.000 0.297 0.000 0.962 217 D CB 1.278 42.246 40.800 0.280 0.000 1.127 217 D HN 0.290 nan 8.370 nan 0.000 0.471 218 Y N 0.996 121.356 120.300 0.101 0.000 2.421 218 Y HA 0.354 4.853 4.550 -0.086 0.000 0.339 218 Y C -2.260 173.671 175.900 0.051 0.000 0.996 218 Y CA -1.697 56.441 58.100 0.064 0.000 1.046 218 Y CB 1.596 40.092 38.460 0.060 0.000 1.226 218 Y HN 0.200 nan 8.280 nan 0.000 0.445 219 P HA 0.129 nan 4.420 nan 0.000 0.272 219 P C -0.669 176.519 177.300 -0.186 0.000 1.230 219 P CA -0.184 62.471 63.100 -0.743 0.000 0.788 219 P CB 0.809 32.126 31.700 -0.640 0.000 0.949 220 c N 3.289 121.853 118.600 -0.060 0.000 2.727 220 c HA 0.215 4.731 4.570 -0.091 0.000 0.384 220 c C 0.992 175.074 174.090 -0.014 0.000 1.256 220 c CA 0.132 56.469 56.329 0.014 0.000 1.410 220 c CB -2.375 40.162 42.510 0.045 0.000 2.120 220 c HN 0.482 nan 8.230 nan 0.000 0.590 221 R N 2.588 123.083 120.500 -0.008 0.000 3.513 221 R HA 0.208 4.494 4.340 -0.091 0.000 0.243 221 R C -2.953 173.340 176.300 -0.011 0.000 1.033 221 R CA -0.858 55.232 56.100 -0.016 0.000 1.083 221 R CB 1.165 31.456 30.300 -0.014 0.000 1.246 221 R HN 0.271 nan 8.270 nan 0.000 0.526 222 P HA -0.055 nan 4.420 nan 0.000 0.266 222 P C -0.683 176.601 177.300 -0.026 0.000 1.195 222 P CA 0.476 63.566 63.100 -0.016 0.000 0.768 222 P CB 0.365 32.054 31.700 -0.017 0.000 0.838 223 N N 0.036 118.722 118.700 -0.024 0.000 2.753 223 N HA -0.175 4.510 4.740 -0.091 0.000 0.251 223 N C -0.518 174.947 175.510 -0.074 0.000 1.097 223 N CA 0.232 53.258 53.050 -0.041 0.000 0.786 223 N CB -0.655 37.804 38.487 -0.048 0.000 1.137 223 N HN 0.472 nan 8.380 nan 0.000 0.566 224 R N 0.098 120.570 120.500 -0.047 0.000 2.494 224 R HA 0.305 4.591 4.340 -0.091 0.000 0.284 224 R C -2.504 173.826 176.300 0.050 0.000 1.525 224 R CA -1.328 54.741 56.100 -0.053 0.000 1.460 224 R CB 0.579 30.866 30.300 -0.022 0.000 1.134 224 R HN 0.168 nan 8.270 nan 0.000 0.592 225 P HA 0.115 nan 4.420 nan 0.000 0.274 225 P C 0.386 177.708 177.300 0.036 0.000 1.237 225 P CA -0.129 63.024 63.100 0.088 0.000 0.793 225 P CB 1.004 32.764 31.700 0.100 0.000 0.977 226 G N 0.460 109.229 108.800 -0.051 0.000 2.527 226 G HA2 0.411 4.317 3.960 -0.091 0.000 0.248 226 G HA3 0.411 4.317 3.960 -0.091 0.000 0.248 226 G C -0.600 173.888 174.900 -0.687 0.000 1.231 226 G CA -0.435 44.438 45.100 -0.379 0.000 0.838 226 G HN 0.364 nan 8.290 nan 0.000 0.570 227 V N 1.608 120.788 119.914 -1.223 0.000 2.459 227 V HA 0.455 4.521 4.120 -0.091 0.000 0.295 227 V C -0.964 174.346 176.094 -1.307 0.000 1.029 227 V CA -0.570 60.974 62.300 -1.260 0.000 0.874 227 V CB 0.775 31.403 31.823 -1.993 0.000 0.985 227 V HN 0.621 nan 8.190 nan 0.000 0.438 228 Y N 0.759 120.618 120.300 -0.735 0.000 2.499 228 Y HA 0.478 4.973 4.550 -0.093 0.000 0.347 228 Y C 0.832 176.386 175.900 -0.576 0.000 0.987 228 Y CA -0.991 56.699 58.100 -0.683 0.000 1.044 228 Y CB 1.661 39.576 38.460 -0.909 0.000 1.245 228 Y HN 0.538 nan 8.280 nan 0.000 0.461 229 T N 1.714 116.223 114.554 -0.075 0.000 2.867 229 T HA -0.041 4.255 4.350 -0.091 0.000 0.297 229 T C 0.174 175.002 174.700 0.213 0.000 0.989 229 T CA -0.129 62.024 62.100 0.089 0.000 1.159 229 T CB -0.162 68.770 68.868 0.107 0.000 0.928 229 T HN 0.396 nan 8.240 nan 0.000 0.538 230 N N 3.356 122.269 118.700 0.354 0.000 2.605 230 N HA 0.147 4.833 4.740 -0.091 0.000 0.258 230 N C 1.168 176.912 175.510 0.391 0.000 1.156 230 N CA -0.286 53.056 53.050 0.487 0.000 1.008 230 N CB -0.325 38.395 38.487 0.388 0.000 1.354 230 N HN 0.556 nan 8.380 nan 0.000 0.509 231 L N 0.811 122.265 121.223 0.385 0.000 2.261 231 L HA -0.236 4.049 4.340 -0.091 0.000 0.216 231 L C 2.327 179.340 176.870 0.238 0.000 1.114 231 L CA 0.723 55.786 54.840 0.372 0.000 0.777 231 L CB -0.717 41.495 42.059 0.255 0.000 0.910 231 L HN 0.651 nan 8.230 nan 0.000 0.440 232 c N -1.113 117.557 118.600 0.117 0.000 2.409 232 c HA -0.085 4.430 4.570 -0.091 0.000 0.284 232 c C 2.274 176.324 174.090 -0.067 0.000 1.354 232 c CA 0.009 56.346 56.329 0.014 0.000 1.787 232 c CB -0.822 41.679 42.510 -0.015 0.000 1.900 232 c HN 0.354 nan 8.230 nan 0.000 0.520 233 K N 0.332 120.615 120.400 -0.195 0.000 2.444 233 K HA 0.164 4.429 4.320 -0.091 0.000 0.193 233 K C 0.272 176.464 176.600 -0.680 0.000 1.024 233 K CA 0.606 56.583 56.287 -0.518 0.000 1.077 233 K CB -0.204 31.800 32.500 -0.827 0.000 0.833 233 K HN 0.679 nan 8.250 nan 0.000 0.517 234 F N 0.071 120.083 119.950 0.104 0.000 2.772 234 F HA 0.055 4.528 4.527 -0.091 0.000 0.316 234 F C 1.835 177.762 175.800 0.212 0.000 1.114 234 F CA -0.216 57.906 58.000 0.202 0.000 1.191 234 F CB -0.139 39.013 39.000 0.254 0.000 1.065 234 F HN -0.103 nan 8.300 nan 0.000 0.534 235 T N -1.900 112.784 114.554 0.216 0.000 2.665 235 T HA -0.255 4.040 4.350 -0.091 0.000 0.268 235 T C 1.979 176.740 174.700 0.103 0.000 1.035 235 T CA 1.622 63.796 62.100 0.124 0.000 1.151 235 T CB -0.185 68.703 68.868 0.032 0.000 0.862 235 T HN 0.218 nan 8.240 nan 0.000 0.438 236 K N -0.239 120.229 120.400 0.115 0.000 2.026 236 K HA -0.054 4.212 4.320 -0.091 0.000 0.208 236 K C 1.988 178.656 176.600 0.113 0.000 1.048 236 K CA 1.555 57.894 56.287 0.087 0.000 0.929 236 K CB -0.386 32.166 32.500 0.088 0.000 0.713 236 K HN 0.549 nan 8.250 nan 0.000 0.439 237 W N 1.742 123.088 121.300 0.077 0.000 2.338 237 W HA -0.168 4.437 4.660 -0.091 0.000 0.304 237 W C 1.474 177.987 176.519 -0.010 0.000 1.212 237 W CA 1.413 58.798 57.345 0.066 0.000 1.264 237 W CB -0.273 29.307 29.460 0.199 0.000 1.142 237 W HN -0.043 nan 8.180 nan 0.000 0.512 238 I N 0.551 121.079 120.570 -0.070 0.000 2.163 238 I HA -0.395 3.720 4.170 -0.091 0.000 0.243 238 I C 2.552 178.394 176.117 -0.458 0.000 1.085 238 I CA 1.930 63.012 61.300 -0.363 0.000 1.347 238 I CB -0.786 37.185 38.000 -0.048 0.000 1.044 238 I HN 0.113 nan 8.210 nan 0.000 0.408 239 Q N 0.346 119.987 119.800 -0.265 0.000 2.046 239 Q HA -0.218 4.067 4.340 -0.091 0.000 0.200 239 Q C 2.173 177.986 176.000 -0.311 0.000 0.975 239 Q CA 1.521 57.170 55.803 -0.256 0.000 0.836 239 Q CB -0.091 28.567 28.738 -0.132 0.000 0.896 239 Q HN 0.517 nan 8.270 nan 0.000 0.428 240 E N -0.173 119.860 120.200 -0.279 0.000 2.051 240 E HA -0.151 4.145 4.350 -0.091 0.000 0.192 240 E C 2.046 178.420 176.600 -0.378 0.000 0.991 240 E CA 1.581 57.828 56.400 -0.255 0.000 0.799 240 E CB -0.011 29.591 29.700 -0.162 0.000 0.748 240 E HN 0.280 nan 8.360 nan 0.000 0.449 241 T N 1.295 115.479 114.554 -0.617 0.000 2.746 241 T HA -0.132 4.164 4.350 -0.091 0.000 0.267 241 T C 1.961 176.218 174.700 -0.737 0.000 1.039 241 T CA 0.883 62.556 62.100 -0.712 0.000 1.142 241 T CB -0.170 67.993 68.868 -1.174 0.000 0.866 241 T HN 0.106 nan 8.240 nan 0.000 0.444 242 I N 0.748 120.767 120.570 -0.919 0.000 2.226 242 I HA -0.165 3.950 4.170 -0.091 0.000 0.245 242 I C 2.889 178.673 176.117 -0.554 0.000 1.100 242 I CA 1.064 61.677 61.300 -1.146 0.000 1.374 242 I CB -0.248 37.060 38.000 -1.154 0.000 1.057 242 I HN 0.161 nan 8.210 nan 0.000 0.413 243 Q N 0.348 119.923 119.800 -0.375 0.000 2.119 243 Q HA -0.102 4.184 4.340 -0.091 0.000 0.201 243 Q C 2.368 178.289 176.000 -0.130 0.000 0.972 243 Q CA 1.643 57.329 55.803 -0.195 0.000 0.847 243 Q CB -0.295 28.354 28.738 -0.149 0.000 0.903 243 Q HN 0.546 nan 8.270 nan 0.000 0.433 244 A N 1.062 123.786 122.820 -0.160 0.000 2.015 244 A HA -0.082 4.184 4.320 -0.091 0.000 0.219 244 A C 1.375 178.943 177.584 -0.028 0.000 1.163 244 A CA 0.908 52.892 52.037 -0.087 0.000 0.646 244 A CB -0.079 18.860 19.000 -0.100 0.000 0.806 244 A HN 0.273 nan 8.150 nan 0.000 0.448 245 N N 0.158 118.853 118.700 -0.008 0.000 2.321 245 N HA 0.162 4.847 4.740 -0.091 0.000 0.242 245 N C -0.427 175.209 175.510 0.209 0.000 1.141 245 N CA 0.075 53.214 53.050 0.148 0.000 0.864 245 N CB 0.652 39.347 38.487 0.346 0.000 1.100 245 N HN 0.234 nan 8.380 nan 0.000 0.510 246 S N 0.000 115.765 115.700 0.108 0.000 2.498 246 S HA 0.000 4.416 4.470 -0.091 0.000 0.327 246 S CA 0.000 58.270 58.200 0.117 0.000 1.107 246 S CB 0.000 63.243 63.200 0.072 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517