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 3o1v_1_A DATA FIRST_RESID 14 DATA SEQUENCE PLAAGAVILR RFAFNAAEQL IRDINDVASQ SPFRQMVTPG GYTMSVAMTN DATA SEQUENCE CGHLGWTTHR QGYLYSPIDP QTNKPWPAMP QSFHNLCQRA ATAAGYPDFQ DATA SEQUENCE PDACLINRYA PGAKLCLHQD KDEPDLRAPI VSVSLGLPAI FQFGGLKRND DATA SEQUENCE PLKRLLLEHG DVVVWGGESR LFYHGIQPLK AGFHPLTIDC RYNLTFRQAG DATA SEQUENCE KK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.317 177.300 0.028 0.000 1.155 14 P CA 0.000 63.109 63.100 0.016 0.000 0.800 14 P CB 0.000 31.715 31.700 0.024 0.000 0.726 15 L N 1.385 122.612 121.223 0.007 0.000 2.021 15 L HA 0.277 4.641 4.340 0.039 0.000 0.215 15 L C 0.648 177.578 176.870 0.100 0.000 1.074 15 L CA 2.916 57.759 54.840 0.006 0.000 0.760 15 L CB -0.518 41.473 42.059 -0.113 0.000 0.889 15 L HN 0.822 nan 8.230 nan 0.000 0.433 16 A N -2.596 120.298 122.820 0.124 0.000 2.467 16 A HA 0.718 5.061 4.320 0.039 0.000 0.301 16 A C -0.867 176.806 177.584 0.148 0.000 1.126 16 A CA -0.410 51.761 52.037 0.224 0.000 0.632 16 A CB -0.331 18.956 19.000 0.478 0.000 1.331 16 A HN 0.514 nan 8.150 nan 0.000 0.482 17 A N -0.470 122.440 122.820 0.149 0.000 2.522 17 A HA 0.514 4.858 4.320 0.039 0.000 0.256 17 A C 1.565 179.177 177.584 0.045 0.000 1.086 17 A CA 1.195 53.279 52.037 0.078 0.000 0.763 17 A CB -1.110 17.936 19.000 0.077 0.000 1.024 17 A HN 2.840 nan 8.150 nan 0.000 0.502 18 G N 0.786 109.615 108.800 0.049 0.000 2.176 18 G HA2 0.206 4.189 3.960 0.039 0.000 0.253 18 G HA3 0.206 4.189 3.960 0.039 0.000 0.253 18 G C 0.318 175.320 174.900 0.169 0.000 0.979 18 G CA 0.416 45.578 45.100 0.104 0.000 0.641 18 G HN 2.305 nan 8.290 nan 0.000 0.530 19 A N -1.140 121.741 122.820 0.102 0.000 2.414 19 A HA 0.986 5.329 4.320 0.039 0.000 0.306 19 A C -0.532 177.055 177.584 0.005 0.000 1.054 19 A CA -0.010 52.069 52.037 0.070 0.000 0.724 19 A CB 2.641 21.653 19.000 0.020 0.000 1.267 19 A HN 1.767 nan 8.150 nan 0.000 0.418 20 V N 3.098 122.997 119.914 -0.025 0.000 3.049 20 V HA 0.713 4.856 4.120 0.039 0.000 0.309 20 V C -1.340 174.700 176.094 -0.090 0.000 1.148 20 V CA -0.722 61.545 62.300 -0.054 0.000 0.990 20 V CB 2.001 33.798 31.823 -0.043 0.000 1.039 20 V HN 1.031 nan 8.190 nan 0.000 0.430 21 I N 5.344 125.864 120.570 -0.083 0.000 2.412 21 I HA 0.546 4.740 4.170 0.039 0.000 0.296 21 I C -1.220 174.860 176.117 -0.061 0.000 0.987 21 I CA -0.745 60.502 61.300 -0.089 0.000 1.180 21 I CB 1.353 39.305 38.000 -0.080 0.000 1.340 21 I HN 0.645 nan 8.210 nan 0.000 0.455 22 L N 8.100 129.284 121.223 -0.065 0.000 2.387 22 L HA 0.485 4.849 4.340 0.039 0.000 0.259 22 L C -0.005 176.900 176.870 0.059 0.000 1.050 22 L CA -0.545 54.288 54.840 -0.011 0.000 0.922 22 L CB 0.568 42.556 42.059 -0.119 0.000 1.280 22 L HN 0.574 nan 8.230 nan 0.000 0.449 23 R N 3.087 123.615 120.500 0.047 0.000 2.537 23 R HA 0.189 4.553 4.340 0.039 0.000 0.280 23 R C 0.350 176.695 176.300 0.074 0.000 1.058 23 R CA -0.510 55.617 56.100 0.045 0.000 1.057 23 R CB 0.343 30.655 30.300 0.020 0.000 0.973 23 R HN 0.395 nan 8.270 nan 0.000 0.438 24 R N 1.300 121.847 120.500 0.078 0.000 3.946 24 R HA -0.265 4.098 4.340 0.039 0.000 0.329 24 R C 0.784 177.161 176.300 0.128 0.000 1.209 24 R CA 1.004 57.161 56.100 0.095 0.000 0.909 24 R CB -2.529 27.762 30.300 -0.015 0.000 1.355 24 R HN 0.756 nan 8.270 nan 0.000 0.539 25 F N 0.598 120.548 119.950 0.001 0.000 2.120 25 F HA -0.176 4.375 4.527 0.041 0.000 0.300 25 F C 2.041 177.846 175.800 0.008 0.000 1.095 25 F CA 2.273 60.270 58.000 -0.004 0.000 1.249 25 F CB 0.019 39.003 39.000 -0.028 0.000 0.995 25 F HN 0.199 nan 8.300 nan 0.000 0.480 26 A N -1.224 121.702 122.820 0.175 0.000 2.337 26 A HA 0.067 4.410 4.320 0.039 0.000 0.227 26 A C 1.586 179.166 177.584 -0.006 0.000 1.259 26 A CA -0.230 51.845 52.037 0.062 0.000 0.870 26 A CB -1.468 17.562 19.000 0.049 0.000 0.927 26 A HN 0.553 nan 8.150 nan 0.000 0.497 27 F N 1.328 121.209 119.950 -0.115 0.000 2.134 27 F HA -0.219 4.332 4.527 0.039 0.000 0.299 27 F C 1.803 177.576 175.800 -0.044 0.000 1.097 27 F CA 2.307 60.242 58.000 -0.107 0.000 1.264 27 F CB -0.226 38.752 39.000 -0.037 0.000 1.001 27 F HN 0.376 nan 8.300 nan 0.000 0.479 28 N N -0.116 118.682 118.700 0.164 0.000 2.381 28 N HA -0.073 4.690 4.740 0.039 0.000 0.182 28 N C 1.586 177.087 175.510 -0.014 0.000 1.025 28 N CA 0.666 53.760 53.050 0.073 0.000 0.888 28 N CB -0.211 38.314 38.487 0.063 0.000 0.965 28 N HN 0.353 nan 8.380 nan 0.000 0.438 29 A N 0.557 123.358 122.820 -0.032 0.000 2.238 29 A HA 0.382 4.726 4.320 0.039 0.000 0.210 29 A C 2.163 179.734 177.584 -0.022 0.000 1.179 29 A CA 0.473 52.500 52.037 -0.017 0.000 0.827 29 A CB -0.179 18.820 19.000 -0.000 0.000 0.856 29 A HN 0.271 nan 8.150 nan 0.000 0.488 30 A N 0.287 123.059 122.820 -0.081 0.000 1.940 30 A HA -0.196 4.147 4.320 0.039 0.000 0.219 30 A C 1.915 179.506 177.584 0.013 0.000 1.176 30 A CA 1.670 53.662 52.037 -0.074 0.000 0.631 30 A CB -0.419 18.459 19.000 -0.203 0.000 0.814 30 A HN 0.581 nan 8.150 nan 0.000 0.446 31 E N -1.121 119.080 120.200 0.002 0.000 2.051 31 E HA -0.261 4.112 4.350 0.039 0.000 0.192 31 E C 2.288 178.914 176.600 0.043 0.000 0.991 31 E CA 1.574 57.990 56.400 0.027 0.000 0.799 31 E CB -0.100 29.607 29.700 0.012 0.000 0.748 31 E HN 0.695 nan 8.360 nan 0.000 0.449 32 Q N 0.941 120.766 119.800 0.043 0.000 2.119 32 Q HA -0.101 4.262 4.340 0.039 0.000 0.201 32 Q C 2.079 178.143 176.000 0.107 0.000 0.972 32 Q CA 1.134 56.975 55.803 0.062 0.000 0.847 32 Q CB -0.242 28.532 28.738 0.060 0.000 0.903 32 Q HN 0.264 nan 8.270 nan 0.000 0.433 33 L N -0.373 120.922 121.223 0.121 0.000 2.042 33 L HA -0.182 4.181 4.340 0.039 0.000 0.210 33 L C 2.330 179.311 176.870 0.183 0.000 1.076 33 L CA 1.191 56.155 54.840 0.206 0.000 0.749 33 L CB -0.446 41.652 42.059 0.065 0.000 0.893 33 L HN 0.285 nan 8.230 nan 0.000 0.432 34 I N -0.730 119.894 120.570 0.090 0.000 2.252 34 I HA -0.244 3.950 4.170 0.039 0.000 0.245 34 I C 2.744 178.888 176.117 0.045 0.000 1.102 34 I CA 1.001 62.328 61.300 0.045 0.000 1.385 34 I CB -0.228 37.815 38.000 0.071 0.000 1.064 34 I HN 0.162 nan 8.210 nan 0.000 0.414 35 R N 0.631 121.165 120.500 0.057 0.000 2.096 35 R HA -0.201 4.163 4.340 0.039 0.000 0.240 35 R C 1.827 178.144 176.300 0.029 0.000 1.139 35 R CA 1.800 57.925 56.100 0.041 0.000 0.952 35 R CB -0.434 29.886 30.300 0.034 0.000 0.854 35 R HN 0.363 nan 8.270 nan 0.000 0.436 36 D N 0.434 120.864 120.400 0.050 0.000 2.178 36 D HA -0.078 4.586 4.640 0.039 0.000 0.202 36 D C 1.898 178.184 176.300 -0.025 0.000 0.974 36 D CA 0.886 54.870 54.000 -0.026 0.000 0.841 36 D CB -0.080 40.665 40.800 -0.091 0.000 0.953 36 D HN 0.235 nan 8.370 nan 0.000 0.478 37 I N 1.259 121.897 120.570 0.114 0.000 2.286 37 I HA -0.265 3.929 4.170 0.039 0.000 0.248 37 I C 1.925 178.040 176.117 -0.004 0.000 1.115 37 I CA 0.761 62.102 61.300 0.068 0.000 1.392 37 I CB -0.190 37.750 38.000 -0.100 0.000 1.065 37 I HN -0.045 nan 8.210 nan 0.000 0.418 38 N N 0.671 119.376 118.700 0.009 0.000 2.166 38 N HA -0.216 4.548 4.740 0.039 0.000 0.186 38 N C 1.532 177.048 175.510 0.011 0.000 1.019 38 N CA 1.549 54.624 53.050 0.042 0.000 0.856 38 N CB -0.452 38.065 38.487 0.051 0.000 0.993 38 N HN 0.380 nan 8.380 nan 0.000 0.426 39 D N 0.472 120.859 120.400 -0.021 0.000 2.097 39 D HA -0.056 4.608 4.640 0.039 0.000 0.197 39 D C 1.957 178.218 176.300 -0.065 0.000 0.984 39 D CA 0.527 54.501 54.000 -0.043 0.000 0.826 39 D CB -0.004 40.758 40.800 -0.063 0.000 0.973 39 D HN -0.101 nan 8.370 nan 0.000 0.460 40 V N 0.958 120.812 119.914 -0.101 0.000 2.252 40 V HA -0.302 3.842 4.120 0.039 0.000 0.249 40 V C 2.546 178.580 176.094 -0.100 0.000 1.056 40 V CA 2.114 64.347 62.300 -0.113 0.000 1.022 40 V CB -1.031 30.705 31.823 -0.144 0.000 0.641 40 V HN 0.361 nan 8.190 nan 0.000 0.445 41 A N 0.352 123.098 122.820 -0.123 0.000 2.067 41 A HA -0.162 4.182 4.320 0.039 0.000 0.219 41 A C 2.436 180.002 177.584 -0.029 0.000 1.158 41 A CA 1.882 53.836 52.037 -0.139 0.000 0.661 41 A CB -0.604 18.346 19.000 -0.084 0.000 0.801 41 A HN 0.726 nan 8.150 nan 0.000 0.452 42 S N -1.007 114.687 115.700 -0.011 0.000 2.481 42 S HA -0.114 4.380 4.470 0.039 0.000 0.231 42 S C 1.697 176.291 174.600 -0.010 0.000 0.996 42 S CA 1.142 59.345 58.200 0.006 0.000 0.942 42 S CB -0.169 63.035 63.200 0.007 0.000 0.768 42 S HN 0.709 nan 8.310 nan 0.000 0.520 43 Q N 0.627 120.412 119.800 -0.025 0.000 2.274 43 Q HA 0.313 4.677 4.340 0.039 0.000 0.198 43 Q C 0.180 176.160 176.000 -0.033 0.000 0.955 43 Q CA 0.506 56.291 55.803 -0.031 0.000 0.859 43 Q CB 0.286 29.003 28.738 -0.035 0.000 0.956 43 Q HN 0.361 nan 8.270 nan 0.000 0.516 44 S N 2.214 117.902 115.700 -0.019 0.000 2.505 44 S HA 0.359 4.852 4.470 0.039 0.000 0.280 44 S C -2.493 172.096 174.600 -0.018 0.000 1.197 44 S CA -1.158 57.044 58.200 0.004 0.000 1.138 44 S CB 1.071 64.356 63.200 0.143 0.000 1.010 44 S HN 0.004 nan 8.310 nan 0.000 0.480 45 P HA 0.103 nan 4.420 nan 0.000 0.269 45 P C -0.282 177.032 177.300 0.022 0.000 1.217 45 P CA -0.283 62.830 63.100 0.022 0.000 0.783 45 P CB 0.294 32.037 31.700 0.072 0.000 0.898 46 F N 1.564 121.576 119.950 0.103 0.000 2.563 46 F HA 0.152 4.702 4.527 0.038 0.000 0.363 46 F C 1.685 177.539 175.800 0.089 0.000 1.123 46 F CA 0.857 58.920 58.000 0.105 0.000 1.307 46 F CB 0.336 39.399 39.000 0.105 0.000 1.115 46 F HN 0.219 nan 8.300 nan 0.000 0.592 47 R N 2.807 123.478 120.500 0.285 0.000 2.668 47 R HA 0.337 4.701 4.340 0.039 0.000 0.272 47 R C -1.878 174.520 176.300 0.164 0.000 1.019 47 R CA -1.026 55.185 56.100 0.186 0.000 0.894 47 R CB 0.968 31.352 30.300 0.140 0.000 1.228 47 R HN 0.694 nan 8.270 nan 0.000 0.460 48 Q N 2.851 122.721 119.800 0.116 0.000 2.314 48 Q HA 0.372 4.736 4.340 0.039 0.000 0.257 48 Q C -0.142 175.916 176.000 0.098 0.000 0.975 48 Q CA -0.077 55.782 55.803 0.092 0.000 0.933 48 Q CB 1.492 30.269 28.738 0.065 0.000 1.195 48 Q HN 0.437 nan 8.270 nan 0.000 0.426 49 M N 1.523 121.190 119.600 0.112 0.000 2.291 49 M HA 0.345 4.849 4.480 0.039 0.000 0.324 49 M C -0.358 176.005 176.300 0.105 0.000 1.148 49 M CA -0.752 54.613 55.300 0.108 0.000 1.104 49 M CB 1.186 33.860 32.600 0.123 0.000 1.483 49 M HN 0.254 nan 8.290 nan 0.000 0.467 50 V N 1.083 121.051 119.914 0.090 0.000 2.394 50 V HA 0.260 4.404 4.120 0.039 0.000 0.282 50 V C 0.508 176.668 176.094 0.109 0.000 1.031 50 V CA -0.799 61.555 62.300 0.090 0.000 0.881 50 V CB 1.210 33.065 31.823 0.053 0.000 0.982 50 V HN 1.002 nan 8.190 nan 0.000 0.451 51 T N 3.352 117.996 114.554 0.150 0.000 2.748 51 T HA 0.172 4.546 4.350 0.039 0.000 0.304 51 T C -1.623 173.140 174.700 0.106 0.000 1.041 51 T CA -1.087 61.128 62.100 0.191 0.000 1.033 51 T CB 0.647 69.662 68.868 0.246 0.000 0.995 51 T HN 0.437 nan 8.240 nan 0.000 0.536 52 P HA 0.016 nan 4.420 nan 0.000 0.216 52 P C 1.679 178.975 177.300 -0.007 0.000 1.153 52 P CA 1.323 64.427 63.100 0.008 0.000 0.858 52 P CB -0.436 31.234 31.700 -0.050 0.000 0.789 53 G N -2.001 106.815 108.800 0.027 0.000 2.848 53 G HA2 0.195 4.178 3.960 0.039 0.000 0.208 53 G HA3 0.195 4.178 3.960 0.039 0.000 0.208 53 G C 1.062 175.884 174.900 -0.129 0.000 1.152 53 G CA 0.574 45.673 45.100 -0.001 0.000 0.789 53 G HN 0.452 nan 8.290 nan 0.000 0.531 54 G N -1.784 106.948 108.800 -0.114 0.000 2.184 54 G HA2 -0.232 3.752 3.960 0.039 0.000 0.206 54 G HA3 -0.232 3.752 3.960 0.039 0.000 0.206 54 G C 0.028 174.753 174.900 -0.291 0.000 0.995 54 G CA -0.220 44.747 45.100 -0.223 0.000 0.651 54 G HN 0.412 nan 8.290 nan 0.000 0.511 55 Y N 1.415 121.740 120.300 0.042 0.000 2.308 55 Y HA 0.543 5.116 4.550 0.038 0.000 0.329 55 Y C 1.093 177.024 175.900 0.051 0.000 1.111 55 Y CA -0.244 57.882 58.100 0.044 0.000 1.179 55 Y CB 1.462 39.950 38.460 0.046 0.000 1.201 55 Y HN 0.014 nan 8.280 nan 0.000 0.483 56 T N 5.566 120.242 114.554 0.203 0.000 2.761 56 T HA 0.224 4.597 4.350 0.039 0.000 0.296 56 T C 0.271 175.044 174.700 0.122 0.000 0.934 56 T CA -0.496 61.684 62.100 0.133 0.000 1.091 56 T CB -0.007 68.919 68.868 0.096 0.000 0.896 56 T HN 0.463 nan 8.240 nan 0.000 0.515 57 M N 2.419 122.083 119.600 0.106 0.000 2.252 57 M HA 0.039 4.542 4.480 0.039 0.000 0.333 57 M C 1.829 178.150 176.300 0.034 0.000 1.111 57 M CA -0.096 55.247 55.300 0.072 0.000 1.140 57 M CB 0.627 33.270 32.600 0.071 0.000 1.538 57 M HN 0.786 nan 8.290 nan 0.000 0.448 58 S N 1.092 116.796 115.700 0.007 0.000 2.470 58 S HA 0.047 4.541 4.470 0.039 0.000 0.225 58 S C 0.598 175.151 174.600 -0.077 0.000 1.006 58 S CA -0.271 57.922 58.200 -0.013 0.000 0.934 58 S CB -0.001 63.201 63.200 0.004 0.000 0.778 58 S HN 0.603 nan 8.310 nan 0.000 0.517 59 V N 2.162 121.991 119.914 -0.142 0.000 2.546 59 V HA 0.718 4.862 4.120 0.039 0.000 0.284 59 V C 0.203 176.217 176.094 -0.134 0.000 1.050 59 V CA -0.500 61.620 62.300 -0.299 0.000 0.981 59 V CB 0.735 32.237 31.823 -0.535 0.000 0.990 59 V HN 0.604 nan 8.190 nan 0.000 0.474 60 A N 7.700 130.449 122.820 -0.118 0.000 2.304 60 A HA 0.864 5.207 4.320 0.039 0.000 0.301 60 A C -0.374 177.333 177.584 0.204 0.000 1.132 60 A CA -0.575 51.493 52.037 0.051 0.000 0.819 60 A CB 0.846 19.860 19.000 0.025 0.000 1.094 60 A HN 0.922 nan 8.150 nan 0.000 0.492 61 M N 0.472 120.269 119.600 0.329 0.000 2.593 61 M HA 0.595 5.099 4.480 0.039 0.000 0.290 61 M C -0.265 176.168 176.300 0.221 0.000 1.244 61 M CA -0.259 55.225 55.300 0.306 0.000 0.857 61 M CB 2.858 35.563 32.600 0.174 0.000 1.738 61 M HN 0.845 nan 8.290 nan 0.000 0.461 62 T N -0.054 114.513 114.554 0.023 0.000 2.665 62 T HA 0.567 4.940 4.350 0.039 0.000 0.303 62 T C -2.002 172.564 174.700 -0.223 0.000 1.334 62 T CA -0.756 61.293 62.100 -0.084 0.000 1.011 62 T CB 1.691 70.386 68.868 -0.289 0.000 1.573 62 T HN 0.747 nan 8.240 nan 0.000 0.492 63 N N -0.270 118.214 118.700 -0.359 0.000 2.416 63 N HA 0.662 5.425 4.740 0.039 0.000 0.276 63 N C -1.088 174.272 175.510 -0.250 0.000 1.261 63 N CA -0.396 52.326 53.050 -0.546 0.000 0.790 63 N CB 2.004 39.659 38.487 -1.387 0.000 1.554 63 N HN 0.982 nan 8.380 nan 0.000 0.481 64 C N -1.396 117.798 119.300 -0.176 0.000 3.213 64 C HA 1.009 5.493 4.460 0.039 0.000 0.319 64 C C 0.734 175.688 174.990 -0.060 0.000 1.386 64 C CA -0.075 58.911 59.018 -0.054 0.000 1.494 64 C CB 0.804 28.503 27.740 -0.069 0.000 1.905 64 C HN 0.999 nan 8.230 nan 0.000 0.456 65 G N 0.168 108.945 108.800 -0.037 0.000 2.582 65 G HA2 -0.059 3.924 3.960 0.039 0.000 0.222 65 G HA3 -0.059 3.924 3.960 0.039 0.000 0.222 65 G C -0.318 174.556 174.900 -0.043 0.000 1.311 65 G CA 0.439 45.508 45.100 -0.053 0.000 0.915 65 G HN 1.131 nan 8.290 nan 0.000 0.528 66 H N -0.686 118.421 119.070 0.061 0.000 2.482 66 H HA 0.424 5.003 4.556 0.039 0.000 0.286 66 H C 1.162 176.566 175.328 0.126 0.000 1.017 66 H CA 1.222 57.320 56.048 0.084 0.000 1.322 66 H CB 0.129 29.914 29.762 0.038 0.000 1.426 66 H HN 0.323 nan 8.280 nan 0.000 0.546 67 L N -0.111 121.222 121.223 0.184 0.000 2.381 67 L HA 0.572 4.936 4.340 0.039 0.000 0.268 67 L C 0.051 176.940 176.870 0.031 0.000 0.997 67 L CA -0.989 53.954 54.840 0.171 0.000 0.818 67 L CB 2.480 44.599 42.059 0.099 0.000 1.310 67 L HN 0.054 nan 8.230 nan 0.000 0.416 68 G N 0.425 109.212 108.800 -0.022 0.000 2.590 68 G HA2 0.379 4.363 3.960 0.039 0.000 0.310 68 G HA3 0.379 4.363 3.960 0.039 0.000 0.310 68 G C -2.066 172.785 174.900 -0.082 0.000 1.347 68 G CA -0.445 44.320 45.100 -0.557 0.000 0.963 68 G HN 0.574 nan 8.290 nan 0.000 0.494 69 W N 2.262 123.362 121.300 -0.333 0.000 2.216 69 W HA 0.584 5.265 4.660 0.034 0.000 0.326 69 W C 0.104 176.456 176.519 -0.279 0.000 1.319 69 W CA 0.514 57.557 57.345 -0.503 0.000 1.213 69 W CB 1.387 30.512 29.460 -0.559 0.000 1.171 69 W HN 0.541 nan 8.180 nan 0.000 0.557 70 T N 3.716 117.718 114.554 -0.919 0.000 2.885 70 T HA 0.319 4.692 4.350 0.039 0.000 0.322 70 T C -0.392 173.735 174.700 -0.955 0.000 1.387 70 T CA -0.519 61.193 62.100 -0.647 0.000 1.041 70 T CB 0.880 69.642 68.868 -0.177 0.000 1.287 70 T HN 0.433 nan 8.240 nan 0.000 0.491 71 T N 0.773 114.989 114.554 -0.563 0.000 2.918 71 T HA 0.757 5.130 4.350 0.039 0.000 0.283 71 T C -0.629 174.063 174.700 -0.014 0.000 1.001 71 T CA -0.359 61.605 62.100 -0.228 0.000 1.041 71 T CB 1.400 70.244 68.868 -0.040 0.000 1.028 71 T HN 0.610 nan 8.240 nan 0.000 0.511 72 H N -0.789 118.239 119.070 -0.071 0.000 2.977 72 H HA 0.503 5.082 4.556 0.038 0.000 0.350 72 H C 1.118 176.423 175.328 -0.039 0.000 1.238 72 H CA -1.365 54.650 56.048 -0.055 0.000 1.124 72 H CB 1.974 31.698 29.762 -0.062 0.000 1.866 72 H HN 0.656 nan 8.280 nan 0.000 0.550 73 R N 0.377 120.784 120.500 -0.155 0.000 2.096 73 R HA -0.114 4.249 4.340 0.039 0.000 0.235 73 R C 0.892 177.105 176.300 -0.145 0.000 1.127 73 R CA 1.404 57.412 56.100 -0.153 0.000 0.968 73 R CB 0.057 30.237 30.300 -0.199 0.000 0.861 73 R HN 0.477 nan 8.270 nan 0.000 0.440 74 Q N -0.434 119.241 119.800 -0.209 0.000 2.444 74 Q HA 0.158 4.521 4.340 0.039 0.000 0.206 74 Q C 0.553 176.520 176.000 -0.055 0.000 0.948 74 Q CA 0.669 56.405 55.803 -0.111 0.000 0.946 74 Q CB 1.075 29.759 28.738 -0.090 0.000 1.027 74 Q HN 0.484 nan 8.270 nan 0.000 0.513 75 G N -1.595 107.179 108.800 -0.043 0.000 2.302 75 G HA2 -0.022 3.961 3.960 0.039 0.000 0.264 75 G HA3 -0.022 3.961 3.960 0.039 0.000 0.264 75 G C -1.812 173.063 174.900 -0.041 0.000 1.335 75 G CA -1.084 43.930 45.100 -0.144 0.000 0.982 75 G HN -0.081 nan 8.290 nan 0.000 0.473 76 Y N -0.295 119.960 120.300 -0.074 0.000 2.387 76 Y HA 0.893 5.465 4.550 0.037 0.000 0.330 76 Y C 0.629 176.362 175.900 -0.278 0.000 1.133 76 Y CA -1.477 56.456 58.100 -0.278 0.000 1.152 76 Y CB 1.719 40.123 38.460 -0.094 0.000 1.215 76 Y HN 0.592 nan 8.280 nan 0.000 0.466 77 L N 2.327 123.343 121.223 -0.346 0.000 2.513 77 L HA 0.385 4.749 4.340 0.039 0.000 0.261 77 L C -1.742 174.944 176.870 -0.306 0.000 0.945 77 L CA -0.840 53.866 54.840 -0.223 0.000 0.848 77 L CB 2.244 44.183 42.059 -0.199 0.000 1.334 77 L HN 0.598 nan 8.230 nan 0.000 0.407 78 Y N 2.000 122.284 120.300 -0.027 0.000 2.313 78 Y HA 0.411 4.982 4.550 0.036 0.000 0.332 78 Y C 0.455 176.383 175.900 0.047 0.000 1.071 78 Y CA 0.417 58.533 58.100 0.027 0.000 1.169 78 Y CB 1.927 40.435 38.460 0.079 0.000 1.192 78 Y HN 0.425 nan 8.280 nan 0.000 0.487 79 S N 4.175 120.043 115.700 0.280 0.000 2.548 79 S HA 0.409 4.902 4.470 0.039 0.000 0.286 79 S C -2.154 172.683 174.600 0.394 0.000 1.098 79 S CA -1.889 56.464 58.200 0.255 0.000 0.930 79 S CB 1.529 64.835 63.200 0.176 0.000 1.070 79 S HN 0.432 nan 8.310 nan 0.000 0.480 80 P HA 0.186 nan 4.420 nan 0.000 0.236 80 P C -0.161 177.240 177.300 0.169 0.000 1.177 80 P CA 0.336 63.602 63.100 0.276 0.000 0.773 80 P CB 0.062 31.856 31.700 0.155 0.000 0.878 81 I N 0.974 121.555 120.570 0.018 0.000 2.404 81 I HA 0.232 4.425 4.170 0.039 0.000 0.293 81 I C 0.307 176.043 176.117 -0.635 0.000 0.992 81 I CA -1.409 59.723 61.300 -0.279 0.000 1.149 81 I CB 1.257 39.161 38.000 -0.161 0.000 1.315 81 I HN -0.182 nan 8.210 nan 0.000 0.446 82 D N 9.177 128.862 120.400 -1.192 0.000 2.346 82 D HA 0.117 4.780 4.640 0.039 0.000 0.260 82 D C -1.641 174.316 176.300 -0.572 0.000 1.252 82 D CA -1.623 51.517 54.000 -1.433 0.000 0.895 82 D CB 1.523 41.499 40.800 -1.375 0.000 1.097 82 D HN 0.222 nan 8.370 nan 0.000 0.489 83 P HA -0.090 nan 4.420 nan 0.000 0.233 83 P C 1.039 178.265 177.300 -0.124 0.000 1.167 83 P CA 0.696 63.699 63.100 -0.162 0.000 0.770 83 P CB 0.335 31.992 31.700 -0.071 0.000 0.837 84 Q N 0.516 120.229 119.800 -0.144 0.000 2.204 84 Q HA -0.049 4.314 4.340 0.039 0.000 0.198 84 Q C 1.753 177.687 176.000 -0.110 0.000 0.946 84 Q CA 1.818 57.567 55.803 -0.091 0.000 0.859 84 Q CB -0.152 28.556 28.738 -0.048 0.000 0.946 84 Q HN 0.241 nan 8.270 nan 0.000 0.474 85 T N -3.503 110.947 114.554 -0.174 0.000 3.037 85 T HA 0.161 4.534 4.350 0.039 0.000 0.252 85 T C 0.353 174.963 174.700 -0.149 0.000 1.073 85 T CA 0.566 62.576 62.100 -0.150 0.000 1.091 85 T CB -0.122 68.640 68.868 -0.175 0.000 0.935 85 T HN 0.537 nan 8.240 nan 0.000 0.488 86 N N 0.497 119.086 118.700 -0.186 0.000 2.741 86 N HA -0.146 4.618 4.740 0.039 0.000 0.251 86 N C -0.635 174.775 175.510 -0.167 0.000 1.112 86 N CA 0.860 53.813 53.050 -0.162 0.000 0.750 86 N CB -1.055 37.371 38.487 -0.102 0.000 1.119 86 N HN 0.556 nan 8.380 nan 0.000 0.561 87 K N -0.184 120.084 120.400 -0.220 0.000 2.281 87 K HA 0.507 4.851 4.320 0.039 0.000 0.242 87 K C -2.661 173.779 176.600 -0.267 0.000 0.971 87 K CA -2.128 54.045 56.287 -0.190 0.000 0.834 87 K CB 1.427 33.836 32.500 -0.151 0.000 1.181 87 K HN -0.236 nan 8.250 nan 0.000 0.435 88 P HA -0.091 nan 4.420 nan 0.000 0.266 88 P C -0.887 176.316 177.300 -0.161 0.000 1.193 88 P CA 0.142 63.158 63.100 -0.141 0.000 0.770 88 P CB 0.279 31.955 31.700 -0.040 0.000 0.836 89 W N 3.324 124.601 121.300 -0.038 0.000 2.123 89 W HA 0.160 4.844 4.660 0.040 0.000 0.351 89 W C -1.603 174.866 176.519 -0.083 0.000 1.292 89 W CA -1.236 56.077 57.345 -0.054 0.000 1.263 89 W CB -1.372 28.066 29.460 -0.037 0.000 1.165 89 W HN 0.362 nan 8.180 nan 0.000 0.590 90 P HA 0.059 nan 4.420 nan 0.000 0.267 90 P C -0.373 176.911 177.300 -0.027 0.000 1.200 90 P CA 0.000 63.110 63.100 0.017 0.000 0.772 90 P CB 0.319 32.007 31.700 -0.020 0.000 0.855 91 A N 3.822 126.588 122.820 -0.090 0.000 2.520 91 A HA 0.081 4.425 4.320 0.039 0.000 0.235 91 A C 0.524 178.019 177.584 -0.148 0.000 1.065 91 A CA -0.086 51.861 52.037 -0.150 0.000 0.764 91 A CB -0.482 18.432 19.000 -0.144 0.000 1.002 91 A HN 0.668 nan 8.150 nan 0.000 0.502 92 M N 3.182 122.704 119.600 -0.130 0.000 2.227 92 M HA 0.233 4.737 4.480 0.039 0.000 0.349 92 M C -2.147 174.072 176.300 -0.135 0.000 1.443 92 M CA -1.453 53.796 55.300 -0.084 0.000 1.110 92 M CB 0.213 32.865 32.600 0.085 0.000 1.773 92 M HN 0.364 nan 8.290 nan 0.000 0.463 93 P HA -0.051 nan 4.420 nan 0.000 0.266 93 P C -0.014 177.255 177.300 -0.053 0.000 1.195 93 P CA -0.129 62.806 63.100 -0.274 0.000 0.768 93 P CB 0.489 31.827 31.700 -0.603 0.000 0.838 94 Q N 2.417 122.202 119.800 -0.025 0.000 2.170 94 Q HA -0.173 4.190 4.340 0.039 0.000 0.203 94 Q C 1.693 177.763 176.000 0.117 0.000 0.976 94 Q CA 2.510 58.337 55.803 0.041 0.000 0.858 94 Q CB -0.426 28.312 28.738 0.001 0.000 0.907 94 Q HN 0.605 nan 8.270 nan 0.000 0.433 95 S N -0.311 115.461 115.700 0.119 0.000 2.383 95 S HA -0.128 4.366 4.470 0.039 0.000 0.229 95 S C 1.828 176.623 174.600 0.325 0.000 1.030 95 S CA 1.112 59.425 58.200 0.188 0.000 1.002 95 S CB -0.646 62.666 63.200 0.187 0.000 0.829 95 S HN 0.293 nan 8.310 nan 0.000 0.467 96 F N 2.082 122.091 119.950 0.099 0.000 2.113 96 F HA 0.058 4.608 4.527 0.039 0.000 0.297 96 F C 2.840 178.641 175.800 0.002 0.000 1.103 96 F CA 0.960 59.060 58.000 0.167 0.000 1.248 96 F CB -1.380 37.823 39.000 0.338 0.000 0.999 96 F HN 0.387 nan 8.300 nan 0.000 0.475 97 H N 0.001 119.176 119.070 0.176 0.000 2.389 97 H HA -0.123 4.456 4.556 0.039 0.000 0.299 97 H C 1.969 177.246 175.328 -0.085 0.000 1.081 97 H CA 1.546 57.578 56.048 -0.027 0.000 1.345 97 H CB -0.285 29.480 29.762 0.004 0.000 1.393 97 H HN 0.177 nan 8.280 nan 0.000 0.520 98 N N 0.720 119.495 118.700 0.126 0.000 2.142 98 N HA -0.124 4.639 4.740 0.039 0.000 0.186 98 N C 2.176 177.681 175.510 -0.008 0.000 1.023 98 N CA 0.799 53.891 53.050 0.068 0.000 0.852 98 N CB -0.464 38.075 38.487 0.086 0.000 0.998 98 N HN 0.300 nan 8.380 nan 0.000 0.424 99 L N 0.275 121.489 121.223 -0.014 0.000 2.056 99 L HA -0.123 4.240 4.340 0.039 0.000 0.207 99 L C 2.341 179.137 176.870 -0.123 0.000 1.078 99 L CA 1.552 56.393 54.840 0.001 0.000 0.749 99 L CB -1.488 40.581 42.059 0.016 0.000 0.901 99 L HN 0.401 nan 8.230 nan 0.000 0.433 100 C N 0.245 119.299 119.300 -0.410 0.000 2.432 100 C HA -0.193 4.290 4.460 0.039 0.000 0.277 100 C C 2.937 177.723 174.990 -0.341 0.000 1.249 100 C CA 1.369 60.012 59.018 -0.625 0.000 1.725 100 C CB -0.804 26.147 27.740 -1.315 0.000 2.028 100 C HN 0.676 nan 8.230 nan 0.000 0.477 101 Q N 0.615 120.223 119.800 -0.320 0.000 2.061 101 Q HA -0.196 4.167 4.340 0.039 0.000 0.204 101 Q C 2.434 178.402 176.000 -0.053 0.000 0.984 101 Q CA 1.828 57.526 55.803 -0.176 0.000 0.846 101 Q CB -0.390 28.259 28.738 -0.147 0.000 0.902 101 Q HN 0.728 nan 8.270 nan 0.000 0.421 102 R N -0.265 120.239 120.500 0.007 0.000 2.092 102 R HA -0.052 4.312 4.340 0.039 0.000 0.231 102 R C 2.368 178.698 176.300 0.050 0.000 1.119 102 R CA 1.131 57.306 56.100 0.125 0.000 0.970 102 R CB -0.386 30.063 30.300 0.249 0.000 0.864 102 R HN 0.254 nan 8.270 nan 0.000 0.440 103 A N 1.550 124.274 122.820 -0.160 0.000 1.898 103 A HA -0.024 4.319 4.320 0.039 0.000 0.216 103 A C 2.429 179.786 177.584 -0.378 0.000 1.181 103 A CA 1.392 53.017 52.037 -0.687 0.000 0.620 103 A CB -0.619 17.996 19.000 -0.642 0.000 0.819 103 A HN 0.359 nan 8.150 nan 0.000 0.442 104 A N -0.751 121.955 122.820 -0.189 0.000 1.892 104 A HA -0.153 4.191 4.320 0.039 0.000 0.218 104 A C 2.320 179.897 177.584 -0.013 0.000 1.188 104 A CA 2.501 54.498 52.037 -0.068 0.000 0.631 104 A CB -1.405 17.631 19.000 0.061 0.000 0.822 104 A HN 0.427 nan 8.150 nan 0.000 0.447 105 T N 0.160 114.701 114.554 -0.021 0.000 2.746 105 T HA -0.016 4.358 4.350 0.039 0.000 0.267 105 T C 2.179 176.861 174.700 -0.029 0.000 1.039 105 T CA 1.630 63.728 62.100 -0.003 0.000 1.142 105 T CB -0.445 68.433 68.868 0.018 0.000 0.866 105 T HN 0.616 nan 8.240 nan 0.000 0.444 106 A N 1.020 123.805 122.820 -0.058 0.000 2.015 106 A HA 0.279 4.623 4.320 0.039 0.000 0.219 106 A C 2.357 179.885 177.584 -0.093 0.000 1.163 106 A CA 1.523 53.525 52.037 -0.059 0.000 0.646 106 A CB -0.621 18.336 19.000 -0.073 0.000 0.806 106 A HN 0.499 nan 8.150 nan 0.000 0.448 107 A N -2.075 120.681 122.820 -0.108 0.000 2.275 107 A HA 0.446 4.790 4.320 0.039 0.000 0.212 107 A C 1.535 179.068 177.584 -0.085 0.000 1.201 107 A CA 1.095 53.096 52.037 -0.060 0.000 0.843 107 A CB -0.533 18.459 19.000 -0.013 0.000 0.873 107 A HN 1.796 nan 8.150 nan 0.000 0.492 108 G N -2.165 106.555 108.800 -0.134 0.000 2.135 108 G HA2 -0.211 3.772 3.960 0.039 0.000 0.183 108 G HA3 -0.211 3.772 3.960 0.039 0.000 0.183 108 G C -0.239 174.383 174.900 -0.463 0.000 1.004 108 G CA 0.040 44.959 45.100 -0.302 0.000 0.677 108 G HN 0.440 nan 8.290 nan 0.000 0.512 109 Y N 0.074 120.315 120.300 -0.099 0.000 2.562 109 Y HA 0.355 4.928 4.550 0.038 0.000 0.363 109 Y C -1.134 174.742 175.900 -0.040 0.000 0.991 109 Y CA -1.574 56.469 58.100 -0.095 0.000 1.121 109 Y CB 1.483 39.832 38.460 -0.185 0.000 1.159 109 Y HN 0.118 nan 8.280 nan 0.000 0.651 110 P HA -0.111 nan 4.420 nan 0.000 0.225 110 P C 0.126 177.470 177.300 0.074 0.000 1.148 110 P CA 1.394 64.523 63.100 0.049 0.000 0.779 110 P CB 0.545 32.252 31.700 0.012 0.000 0.780 111 D N -1.491 118.971 120.400 0.104 0.000 2.369 111 D HA 0.038 4.701 4.640 0.039 0.000 0.211 111 D C 0.493 176.890 176.300 0.162 0.000 1.077 111 D CA -0.419 53.644 54.000 0.105 0.000 0.842 111 D CB -0.395 40.453 40.800 0.080 0.000 0.947 111 D HN 0.084 nan 8.370 nan 0.000 0.509 112 F N 2.756 122.697 119.950 -0.015 0.000 2.608 112 F HA 0.006 4.557 4.527 0.040 0.000 0.380 112 F C 0.344 176.103 175.800 -0.068 0.000 1.083 112 F CA 0.052 58.016 58.000 -0.059 0.000 1.266 112 F CB 0.448 39.379 39.000 -0.115 0.000 1.076 112 F HN -0.218 nan 8.300 nan 0.000 0.574 113 Q N 8.081 127.676 119.800 -0.342 0.000 2.771 113 Q HA 0.290 4.653 4.340 0.039 0.000 0.247 113 Q C -2.589 173.069 176.000 -0.570 0.000 0.986 113 Q CA -1.875 53.702 55.803 -0.378 0.000 0.713 113 Q CB 1.391 30.064 28.738 -0.110 0.000 1.241 113 Q HN 0.392 nan 8.270 nan 0.000 0.488 114 P HA 0.149 nan 4.420 nan 0.000 0.278 114 P C -0.180 177.033 177.300 -0.146 0.000 1.238 114 P CA -0.148 62.602 63.100 -0.583 0.000 0.794 114 P CB 1.014 32.410 31.700 -0.507 0.000 0.955 115 D N 0.172 120.535 120.400 -0.062 0.000 2.563 115 D HA 0.444 5.107 4.640 0.039 0.000 0.237 115 D C -0.335 175.998 176.300 0.054 0.000 1.282 115 D CA -0.596 53.435 54.000 0.050 0.000 0.816 115 D CB 0.190 41.007 40.800 0.027 0.000 1.066 115 D HN 0.379 nan 8.370 nan 0.000 0.501 116 A N -0.420 122.417 122.820 0.028 0.000 2.540 116 A HA 0.609 4.953 4.320 0.039 0.000 0.297 116 A C -1.553 176.022 177.584 -0.015 0.000 1.056 116 A CA -0.828 51.211 52.037 0.004 0.000 0.700 116 A CB 1.450 20.442 19.000 -0.014 0.000 1.280 116 A HN 0.352 nan 8.150 nan 0.000 0.398 117 C N 3.790 123.028 119.300 -0.102 0.000 2.442 117 C HA 0.691 5.174 4.460 0.039 0.000 0.335 117 C C -1.062 173.778 174.990 -0.250 0.000 1.134 117 C CA -0.572 58.270 59.018 -0.293 0.000 1.344 117 C CB -0.149 27.346 27.740 -0.408 0.000 1.956 117 C HN 1.183 nan 8.230 nan 0.000 0.438 118 L N 7.401 128.483 121.223 -0.234 0.000 2.305 118 L HA 0.693 5.057 4.340 0.039 0.000 0.281 118 L C -0.491 176.288 176.870 -0.151 0.000 1.085 118 L CA 0.141 54.873 54.840 -0.180 0.000 0.813 118 L CB 0.821 42.792 42.059 -0.147 0.000 1.157 118 L HN 0.644 nan 8.230 nan 0.000 0.436 119 I N 5.375 125.904 120.570 -0.068 0.000 2.382 119 I HA 0.350 4.543 4.170 0.039 0.000 0.285 119 I C -0.371 175.886 176.117 0.233 0.000 1.007 119 I CA -0.368 60.967 61.300 0.058 0.000 1.142 119 I CB 0.910 38.952 38.000 0.070 0.000 1.289 119 I HN 0.665 nan 8.210 nan 0.000 0.453 120 N N 6.091 124.931 118.700 0.233 0.000 2.430 120 N HA 0.484 5.248 4.740 0.039 0.000 0.292 120 N C -0.618 175.048 175.510 0.261 0.000 1.051 120 N CA -0.858 52.306 53.050 0.191 0.000 0.917 120 N CB 1.836 40.388 38.487 0.108 0.000 1.164 120 N HN 0.480 nan 8.380 nan 0.000 0.484 121 R N 2.704 123.216 120.500 0.019 0.000 2.439 121 R HA 0.265 4.628 4.340 0.039 0.000 0.310 121 R C -1.610 174.510 176.300 -0.300 0.000 0.955 121 R CA -0.526 55.463 56.100 -0.185 0.000 0.853 121 R CB 0.579 30.503 30.300 -0.627 0.000 1.171 121 R HN 0.519 nan 8.270 nan 0.000 0.449 122 Y N 2.561 122.740 120.300 -0.200 0.000 2.335 122 Y HA 0.470 5.043 4.550 0.038 0.000 0.339 122 Y C 0.628 176.427 175.900 -0.168 0.000 0.987 122 Y CA -0.394 57.625 58.100 -0.136 0.000 1.140 122 Y CB 1.856 40.265 38.460 -0.084 0.000 1.173 122 Y HN 0.676 nan 8.280 nan 0.000 0.486 123 A N 5.234 128.049 122.820 -0.009 0.000 2.252 123 A HA 0.676 5.020 4.320 0.039 0.000 0.305 123 A C -2.601 174.999 177.584 0.027 0.000 1.097 123 A CA -2.044 49.979 52.037 -0.023 0.000 0.849 123 A CB 0.077 19.053 19.000 -0.039 0.000 1.142 123 A HN 0.504 nan 8.150 nan 0.000 0.499 124 P HA 0.247 nan 4.420 nan 0.000 0.264 124 P C 0.976 178.298 177.300 0.036 0.000 1.183 124 P CA 2.126 65.243 63.100 0.028 0.000 0.763 124 P CB 0.601 32.313 31.700 0.020 0.000 0.807 125 G N 1.731 110.559 108.800 0.046 0.000 2.284 125 G HA2 -0.203 3.781 3.960 0.039 0.000 0.230 125 G HA3 -0.203 3.781 3.960 0.039 0.000 0.230 125 G C 0.451 175.390 174.900 0.066 0.000 1.021 125 G CA 0.003 45.130 45.100 0.045 0.000 0.619 125 G HN 0.847 nan 8.290 nan 0.000 0.510 126 A N 0.662 123.540 122.820 0.096 0.000 2.407 126 A HA 0.665 5.009 4.320 0.039 0.000 0.248 126 A C 0.471 178.195 177.584 0.234 0.000 1.082 126 A CA 1.303 53.413 52.037 0.120 0.000 0.785 126 A CB 0.334 19.372 19.000 0.063 0.000 1.020 126 A HN 1.484 nan 8.150 nan 0.000 0.489 127 K N 0.168 120.679 120.400 0.184 0.000 2.522 127 K HA 0.813 5.156 4.320 0.039 0.000 0.275 127 K C -1.961 174.762 176.600 0.204 0.000 1.006 127 K CA -0.885 55.533 56.287 0.218 0.000 0.890 127 K CB 1.395 33.963 32.500 0.113 0.000 1.475 127 K HN 0.439 nan 8.250 nan 0.000 0.441 128 L N 1.528 122.885 121.223 0.223 0.000 2.491 128 L HA 0.386 4.749 4.340 0.039 0.000 0.267 128 L C -1.255 175.712 176.870 0.163 0.000 0.971 128 L CA -0.227 54.720 54.840 0.179 0.000 0.857 128 L CB 1.414 43.631 42.059 0.263 0.000 1.226 128 L HN 0.919 nan 8.230 nan 0.000 0.408 129 C N 3.633 123.003 119.300 0.117 0.000 2.689 129 C HA 0.291 4.775 4.460 0.039 0.000 0.409 129 C C 0.837 175.919 174.990 0.153 0.000 1.293 129 C CA -0.894 58.182 59.018 0.097 0.000 2.136 129 C CB -0.050 27.728 27.740 0.063 0.000 2.719 129 C HN 0.645 nan 8.230 nan 0.000 0.644 130 L N 5.260 126.520 121.223 0.062 0.000 2.601 130 L HA 0.135 4.498 4.340 0.039 0.000 0.277 130 L C 0.821 177.789 176.870 0.164 0.000 1.219 130 L CA 1.015 55.867 54.840 0.019 0.000 0.915 130 L CB -0.253 41.773 42.059 -0.056 0.000 1.160 130 L HN 0.841 nan 8.230 nan 0.000 0.494 131 H N 2.201 121.236 119.070 -0.058 0.000 2.933 131 H HA 0.484 5.062 4.556 0.038 0.000 0.310 131 H C -1.512 173.561 175.328 -0.426 0.000 1.351 131 H CA -1.168 54.831 56.048 -0.080 0.000 1.137 131 H CB 1.518 31.222 29.762 -0.096 0.000 1.853 131 H HN 0.489 nan 8.280 nan 0.000 0.539 132 Q N 0.441 120.042 119.800 -0.332 0.000 2.342 132 Q HA 0.273 4.637 4.340 0.039 0.000 0.267 132 Q C -1.309 174.758 176.000 0.111 0.000 1.038 132 Q CA -0.850 54.765 55.803 -0.313 0.000 0.832 132 Q CB 2.121 30.631 28.738 -0.380 0.000 1.323 132 Q HN 0.495 nan 8.270 nan 0.000 0.448 133 D N 2.192 122.770 120.400 0.296 0.000 2.393 133 D HA 0.071 4.734 4.640 0.039 0.000 0.232 133 D C 0.208 176.644 176.300 0.228 0.000 1.192 133 D CA 0.097 54.280 54.000 0.305 0.000 0.882 133 D CB 0.445 41.465 40.800 0.367 0.000 1.038 133 D HN 0.377 nan 8.370 nan 0.000 0.499 134 K N 0.875 121.410 120.400 0.224 0.000 2.589 134 K HA 0.163 4.506 4.320 0.039 0.000 0.198 134 K C -0.221 176.520 176.600 0.235 0.000 1.114 134 K CA -0.405 55.999 56.287 0.194 0.000 1.070 134 K CB 0.705 33.289 32.500 0.140 0.000 0.860 134 K HN 0.015 nan 8.250 nan 0.000 0.536 135 D N 1.769 122.364 120.400 0.326 0.000 2.355 135 D HA -0.011 4.653 4.640 0.039 0.000 0.218 135 D C -0.568 175.982 176.300 0.418 0.000 1.004 135 D CA 0.661 54.903 54.000 0.403 0.000 0.880 135 D CB 0.445 41.551 40.800 0.511 0.000 0.911 135 D HN 0.347 nan 8.370 nan 0.000 0.528 136 E N 1.119 121.503 120.200 0.306 0.000 2.259 136 E HA 0.104 4.477 4.350 0.039 0.000 0.281 136 E C -1.446 175.216 176.600 0.104 0.000 1.037 136 E CA -1.531 54.960 56.400 0.152 0.000 0.854 136 E CB 1.116 30.871 29.700 0.092 0.000 1.051 136 E HN -0.050 nan 8.360 nan 0.000 0.409 137 P HA -0.121 nan 4.420 nan 0.000 0.218 137 P C -0.114 177.213 177.300 0.045 0.000 1.149 137 P CA 1.094 64.229 63.100 0.058 0.000 0.817 137 P CB 0.328 32.052 31.700 0.041 0.000 0.785 138 D N -0.150 120.269 120.400 0.032 0.000 2.485 138 D HA 0.114 4.777 4.640 0.039 0.000 0.229 138 D C 0.700 177.015 176.300 0.026 0.000 1.101 138 D CA -0.504 53.513 54.000 0.029 0.000 0.906 138 D CB 0.266 41.082 40.800 0.026 0.000 1.019 138 D HN -0.269 nan 8.370 nan 0.000 0.516 139 L N 3.444 124.684 121.223 0.028 0.000 2.622 139 L HA 0.119 4.483 4.340 0.039 0.000 0.233 139 L C 2.141 179.007 176.870 -0.007 0.000 1.156 139 L CA 0.766 55.615 54.840 0.016 0.000 0.866 139 L CB -0.365 41.714 42.059 0.033 0.000 0.980 139 L HN 0.314 nan 8.230 nan 0.000 0.448 140 R N -0.471 120.031 120.500 0.004 0.000 2.148 140 R HA 0.059 4.422 4.340 0.039 0.000 0.227 140 R C 1.014 177.296 176.300 -0.030 0.000 1.103 140 R CA 0.708 56.812 56.100 0.006 0.000 0.983 140 R CB -0.234 30.082 30.300 0.028 0.000 0.874 140 R HN 0.318 nan 8.270 nan 0.000 0.451 141 A N 2.648 125.438 122.820 -0.049 0.000 2.354 141 A HA 0.327 4.671 4.320 0.039 0.000 0.269 141 A C -2.086 175.236 177.584 -0.436 0.000 1.109 141 A CA -1.525 50.429 52.037 -0.139 0.000 0.800 141 A CB 0.209 19.272 19.000 0.106 0.000 1.045 141 A HN -0.025 nan 8.150 nan 0.000 0.489 142 P HA 0.363 nan 4.420 nan 0.000 0.277 142 P C -0.723 175.934 177.300 -1.072 0.000 1.271 142 P CA -0.287 62.137 63.100 -1.126 0.000 0.795 142 P CB 0.723 31.407 31.700 -1.692 0.000 1.101 143 I N 0.228 120.156 120.570 -1.069 0.000 2.412 143 I HA 0.279 4.473 4.170 0.039 0.000 0.296 143 I C 0.098 175.657 176.117 -0.930 0.000 0.987 143 I CA -0.850 59.860 61.300 -0.983 0.000 1.180 143 I CB 1.513 38.647 38.000 -1.442 0.000 1.340 143 I HN 0.040 nan 8.210 nan 0.000 0.455 144 V N 4.653 124.292 119.914 -0.458 0.000 2.448 144 V HA 0.392 4.535 4.120 0.039 0.000 0.295 144 V C 0.076 176.110 176.094 -0.100 0.000 1.025 144 V CA -0.495 61.645 62.300 -0.267 0.000 0.859 144 V CB 1.815 33.597 31.823 -0.068 0.000 0.988 144 V HN 0.826 nan 8.190 nan 0.000 0.431 145 S N 4.486 120.102 115.700 -0.140 0.000 2.596 145 S HA 0.679 5.172 4.470 0.039 0.000 0.318 145 S C -0.888 173.684 174.600 -0.048 0.000 1.097 145 S CA -0.452 57.712 58.200 -0.059 0.000 1.080 145 S CB 1.203 64.406 63.200 0.005 0.000 0.991 145 S HN 0.470 nan 8.310 nan 0.000 0.471 146 V N 4.701 124.609 119.914 -0.010 0.000 2.398 146 V HA 0.502 4.646 4.120 0.039 0.000 0.286 146 V C 0.211 176.279 176.094 -0.043 0.000 1.026 146 V CA -0.656 61.630 62.300 -0.023 0.000 0.868 146 V CB 1.592 33.420 31.823 0.010 0.000 0.982 146 V HN 0.865 nan 8.190 nan 0.000 0.443 147 S N 5.989 121.653 115.700 -0.059 0.000 2.480 147 S HA 0.786 5.280 4.470 0.039 0.000 0.286 147 S C -0.447 174.125 174.600 -0.047 0.000 1.180 147 S CA -0.437 57.733 58.200 -0.050 0.000 1.075 147 S CB 0.711 63.868 63.200 -0.072 0.000 0.996 147 S HN 0.515 nan 8.310 nan 0.000 0.487 148 L N 2.035 123.270 121.223 0.019 0.000 2.388 148 L HA 0.806 5.170 4.340 0.039 0.000 0.264 148 L C 0.818 177.721 176.870 0.055 0.000 0.998 148 L CA -0.689 54.207 54.840 0.093 0.000 0.817 148 L CB 1.600 43.744 42.059 0.141 0.000 1.338 148 L HN 0.880 nan 8.230 nan 0.000 0.414 149 G N 1.391 110.155 108.800 -0.060 0.000 2.509 149 G HA2 -0.237 3.747 3.960 0.039 0.000 0.259 149 G HA3 -0.237 3.747 3.960 0.039 0.000 0.259 149 G C -0.268 174.395 174.900 -0.395 0.000 1.169 149 G CA -0.403 44.338 45.100 -0.599 0.000 0.953 149 G HN 0.521 nan 8.290 nan 0.000 0.563 150 L N 3.446 124.550 121.223 -0.197 0.000 2.483 150 L HA 0.309 4.672 4.340 0.039 0.000 0.275 150 L C -1.160 175.678 176.870 -0.054 0.000 1.220 150 L CA -1.044 53.755 54.840 -0.068 0.000 0.833 150 L CB 0.293 42.316 42.059 -0.060 0.000 1.102 150 L HN 0.520 nan 8.230 nan 0.000 0.490 151 P HA 0.432 nan 4.420 nan 0.000 0.278 151 P C -1.418 175.856 177.300 -0.043 0.000 1.258 151 P CA -0.458 62.637 63.100 -0.009 0.000 0.811 151 P CB 1.804 33.522 31.700 0.030 0.000 1.063 152 A N 1.477 124.267 122.820 -0.050 0.000 2.594 152 A HA 0.645 4.988 4.320 0.039 0.000 0.295 152 A C -0.922 176.660 177.584 -0.004 0.000 1.071 152 A CA -0.753 51.243 52.037 -0.067 0.000 0.685 152 A CB 0.894 19.784 19.000 -0.183 0.000 1.285 152 A HN 0.412 nan 8.150 nan 0.000 0.405 153 I N 1.614 122.195 120.570 0.018 0.000 2.325 153 I HA 0.285 4.479 4.170 0.039 0.000 0.291 153 I C -0.750 175.441 176.117 0.124 0.000 1.019 153 I CA -0.172 61.166 61.300 0.063 0.000 1.302 153 I CB 0.894 38.916 38.000 0.036 0.000 1.401 153 I HN 0.612 nan 8.210 nan 0.000 0.485 154 F N 6.698 126.639 119.950 -0.014 0.000 2.411 154 F HA 0.353 4.903 4.527 0.040 0.000 0.350 154 F C 0.053 175.872 175.800 0.032 0.000 1.114 154 F CA -0.385 57.620 58.000 0.008 0.000 1.135 154 F CB 0.742 39.739 39.000 -0.006 0.000 1.120 154 F HN 0.418 nan 8.300 nan 0.000 0.495 155 Q N 5.822 125.395 119.800 -0.378 0.000 2.243 155 Q HA 0.385 4.748 4.340 0.039 0.000 0.252 155 Q C -1.595 174.012 176.000 -0.655 0.000 0.909 155 Q CA -0.449 55.124 55.803 -0.383 0.000 0.922 155 Q CB 2.093 30.684 28.738 -0.245 0.000 1.215 155 Q HN 0.661 nan 8.270 nan 0.000 0.427 156 F N 1.328 120.958 119.950 -0.534 0.000 2.745 156 F HA 0.522 5.076 4.527 0.045 0.000 0.343 156 F C 0.005 175.666 175.800 -0.231 0.000 1.196 156 F CA -0.449 57.275 58.000 -0.461 0.000 1.021 156 F CB 0.999 39.787 39.000 -0.354 0.000 1.297 156 F HN 0.616 nan 8.300 nan 0.000 0.486 157 G N 2.370 110.827 108.800 -0.570 0.000 3.182 157 G HA2 0.641 4.625 3.960 0.039 0.000 0.167 157 G HA3 0.641 4.625 3.960 0.039 0.000 0.167 157 G C -0.049 174.440 174.900 -0.684 0.000 1.537 157 G CA -0.053 44.776 45.100 -0.452 0.000 1.046 157 G HN 0.944 nan 8.290 nan 0.000 0.580 158 G N -2.072 106.276 108.800 -0.753 0.000 3.166 158 G HA2 0.414 4.397 3.960 0.039 0.000 0.267 158 G HA3 0.414 4.397 3.960 0.039 0.000 0.267 158 G C 0.556 174.994 174.900 -0.770 0.000 1.256 158 G CA -0.390 43.862 45.100 -1.413 0.000 0.859 158 G HN 0.436 nan 8.290 nan 0.000 0.590 159 L N -0.456 120.440 121.223 -0.544 0.000 2.201 159 L HA 0.179 4.543 4.340 0.039 0.000 0.212 159 L C 0.772 177.710 176.870 0.112 0.000 1.105 159 L CA 1.091 55.929 54.840 -0.005 0.000 0.775 159 L CB -0.211 41.901 42.059 0.089 0.000 0.913 159 L HN 0.253 nan 8.230 nan 0.000 0.440 160 K N -0.476 119.912 120.400 -0.021 0.000 2.138 160 K HA 0.154 4.497 4.320 0.039 0.000 0.263 160 K C 0.662 177.098 176.600 -0.273 0.000 0.965 160 K CA -0.707 55.556 56.287 -0.041 0.000 0.868 160 K CB 1.885 34.339 32.500 -0.076 0.000 1.083 160 K HN -0.135 nan 8.250 nan 0.000 0.443 161 R N 1.665 121.835 120.500 -0.551 0.000 2.127 161 R HA -0.141 4.223 4.340 0.039 0.000 0.238 161 R C 0.436 176.443 176.300 -0.487 0.000 1.134 161 R CA 1.582 57.115 56.100 -0.944 0.000 0.975 161 R CB 0.042 29.830 30.300 -0.854 0.000 0.865 161 R HN 0.557 nan 8.270 nan 0.000 0.447 162 N N 1.076 119.592 118.700 -0.306 0.000 2.398 162 N HA -0.021 4.742 4.740 0.039 0.000 0.188 162 N C -0.505 174.889 175.510 -0.194 0.000 1.122 162 N CA 0.249 53.169 53.050 -0.216 0.000 0.866 162 N CB -0.050 38.345 38.487 -0.153 0.000 0.970 162 N HN 0.130 nan 8.380 nan 0.000 0.462 163 D N 1.954 122.220 120.400 -0.224 0.000 2.399 163 D HA 0.093 4.757 4.640 0.039 0.000 0.241 163 D C -1.936 174.245 176.300 -0.198 0.000 1.133 163 D CA -0.884 52.992 54.000 -0.208 0.000 0.890 163 D CB 0.576 41.216 40.800 -0.267 0.000 1.201 163 D HN 0.124 nan 8.370 nan 0.000 0.432 164 P HA 0.089 nan 4.420 nan 0.000 0.269 164 P C -0.318 176.899 177.300 -0.138 0.000 1.209 164 P CA -0.064 62.960 63.100 -0.127 0.000 0.776 164 P CB 0.665 32.311 31.700 -0.090 0.000 0.876 165 L N 2.195 123.347 121.223 -0.119 0.000 2.325 165 L HA 0.392 4.756 4.340 0.039 0.000 0.279 165 L C 0.954 177.787 176.870 -0.062 0.000 1.054 165 L CA -0.790 53.980 54.840 -0.117 0.000 0.804 165 L CB 0.861 42.844 42.059 -0.126 0.000 1.200 165 L HN 0.228 nan 8.230 nan 0.000 0.436 166 K N 2.575 122.960 120.400 -0.026 0.000 2.143 166 K HA 0.493 4.836 4.320 0.039 0.000 0.272 166 K C -0.684 175.919 176.600 0.005 0.000 1.001 166 K CA -0.635 55.662 56.287 0.017 0.000 0.915 166 K CB 1.367 33.915 32.500 0.080 0.000 1.047 166 K HN 0.460 nan 8.250 nan 0.000 0.458 167 R N 2.449 122.956 120.500 0.013 0.000 2.445 167 R HA 0.449 4.812 4.340 0.039 0.000 0.308 167 R C -1.140 175.197 176.300 0.061 0.000 0.961 167 R CA -0.835 55.278 56.100 0.022 0.000 0.862 167 R CB 0.794 31.097 30.300 0.006 0.000 1.144 167 R HN 0.251 nan 8.270 nan 0.000 0.447 168 L N 3.385 124.674 121.223 0.109 0.000 2.436 168 L HA 0.348 4.712 4.340 0.039 0.000 0.268 168 L C -0.912 176.023 176.870 0.109 0.000 0.974 168 L CA -0.643 54.264 54.840 0.112 0.000 0.826 168 L CB 1.709 43.858 42.059 0.148 0.000 1.291 168 L HN 0.418 nan 8.230 nan 0.000 0.406 169 L N 4.120 125.381 121.223 0.064 0.000 2.462 169 L HA 0.278 4.641 4.340 0.039 0.000 0.272 169 L C -0.699 176.191 176.870 0.034 0.000 1.166 169 L CA 0.586 55.455 54.840 0.048 0.000 0.880 169 L CB 0.107 42.187 42.059 0.035 0.000 1.142 169 L HN 0.431 nan 8.230 nan 0.000 0.473 170 L N 5.886 127.120 121.223 0.017 0.000 2.265 170 L HA 0.439 4.802 4.340 0.039 0.000 0.289 170 L C 0.118 176.986 176.870 -0.003 0.000 1.033 170 L CA -0.437 54.390 54.840 -0.022 0.000 0.814 170 L CB 1.060 43.068 42.059 -0.084 0.000 1.203 170 L HN 0.658 nan 8.230 nan 0.000 0.423 171 E N 1.163 121.377 120.200 0.024 0.000 2.239 171 E HA 0.202 4.576 4.350 0.039 0.000 0.261 171 E C -0.248 176.413 176.600 0.103 0.000 1.016 171 E CA -0.876 55.569 56.400 0.075 0.000 0.882 171 E CB 1.284 31.047 29.700 0.106 0.000 1.190 171 E HN 0.446 nan 8.360 nan 0.000 0.415 172 H N 0.432 119.528 119.070 0.044 0.000 3.231 172 H HA -0.135 4.445 4.556 0.039 0.000 0.280 172 H C 0.780 176.190 175.328 0.137 0.000 0.901 172 H CA 1.719 57.782 56.048 0.024 0.000 1.414 172 H CB -0.099 29.689 29.762 0.042 0.000 1.433 172 H HN 0.832 nan 8.280 nan 0.000 0.549 173 G N 4.446 113.088 108.800 -0.263 0.000 2.213 173 G HA2 -0.240 3.744 3.960 0.039 0.000 0.226 173 G HA3 -0.240 3.744 3.960 0.039 0.000 0.226 173 G C -0.093 174.810 174.900 0.005 0.000 0.992 173 G CA 0.108 45.121 45.100 -0.145 0.000 0.632 173 G HN 0.641 nan 8.290 nan 0.000 0.511 174 D N 0.468 120.868 120.400 0.001 0.000 2.424 174 D HA 0.490 5.154 4.640 0.039 0.000 0.244 174 D C 0.317 176.596 176.300 -0.035 0.000 1.134 174 D CA 0.292 54.292 54.000 -0.001 0.000 0.881 174 D CB 1.783 42.566 40.800 -0.029 0.000 1.191 174 D HN 0.221 nan 8.370 nan 0.000 0.445 175 V N 2.848 122.739 119.914 -0.038 0.000 2.487 175 V HA 0.353 4.497 4.120 0.039 0.000 0.298 175 V C 0.018 176.025 176.094 -0.144 0.000 1.028 175 V CA -0.800 61.443 62.300 -0.095 0.000 0.860 175 V CB 2.003 33.748 31.823 -0.130 0.000 0.991 175 V HN 0.236 nan 8.190 nan 0.000 0.427 176 V N 5.199 125.017 119.914 -0.160 0.000 2.581 176 V HA 0.634 4.777 4.120 0.039 0.000 0.303 176 V C -0.399 175.640 176.094 -0.093 0.000 1.041 176 V CA -0.620 61.596 62.300 -0.141 0.000 0.907 176 V CB 2.113 33.797 31.823 -0.232 0.000 0.994 176 V HN 0.596 nan 8.190 nan 0.000 0.442 177 V N 3.860 123.729 119.914 -0.076 0.000 2.525 177 V HA 0.530 4.674 4.120 0.039 0.000 0.299 177 V C -0.906 175.179 176.094 -0.016 0.000 1.034 177 V CA -0.609 61.574 62.300 -0.194 0.000 0.863 177 V CB 1.512 33.203 31.823 -0.220 0.000 0.999 177 V HN 1.034 nan 8.190 nan 0.000 0.423 178 W N 3.323 124.452 121.300 -0.284 0.000 2.781 178 W HA 0.995 5.675 4.660 0.033 0.000 0.345 178 W C 0.094 176.423 176.519 -0.318 0.000 1.085 178 W CA -0.510 56.713 57.345 -0.203 0.000 1.198 178 W CB 1.864 31.323 29.460 -0.003 0.000 1.423 178 W HN 0.898 nan 8.180 nan 0.000 0.532 179 G N -0.003 108.771 108.800 -0.044 0.000 2.349 179 G HA2 0.531 4.514 3.960 0.039 0.000 0.294 179 G HA3 0.531 4.514 3.960 0.039 0.000 0.294 179 G C 0.137 175.063 174.900 0.043 0.000 1.380 179 G CA 0.092 45.072 45.100 -0.199 0.000 0.811 179 G HN 1.811 nan 8.290 nan 0.000 0.519 180 G N -0.022 108.813 108.800 0.058 0.000 2.651 180 G HA2 -0.332 3.651 3.960 0.039 0.000 0.315 180 G HA3 -0.332 3.651 3.960 0.039 0.000 0.315 180 G C 1.106 175.994 174.900 -0.020 0.000 1.258 180 G CA 1.287 46.422 45.100 0.057 0.000 1.002 180 G HN 1.072 nan 8.290 nan 0.000 0.551 181 E N 0.838 121.019 120.200 -0.033 0.000 2.160 181 E HA -0.077 4.296 4.350 0.039 0.000 0.195 181 E C 2.636 179.013 176.600 -0.371 0.000 0.991 181 E CA 1.537 57.884 56.400 -0.088 0.000 0.810 181 E CB -0.212 29.475 29.700 -0.022 0.000 0.742 181 E HN 0.580 nan 8.360 nan 0.000 0.466 182 S N 0.339 115.752 115.700 -0.479 0.000 2.634 182 S HA 0.129 4.622 4.470 0.039 0.000 0.221 182 S C 1.418 175.744 174.600 -0.457 0.000 0.952 182 S CA -0.231 57.298 58.200 -1.118 0.000 0.930 182 S CB 0.395 63.277 63.200 -0.530 0.000 0.780 182 S HN 0.010 nan 8.310 nan 0.000 0.498 183 R N 1.813 122.222 120.500 -0.152 0.000 2.115 183 R HA 0.208 4.572 4.340 0.039 0.000 0.230 183 R C 1.337 177.763 176.300 0.211 0.000 1.111 183 R CA 1.348 57.505 56.100 0.093 0.000 0.976 183 R CB -0.694 29.606 30.300 -0.000 0.000 0.870 183 R HN 0.539 nan 8.270 nan 0.000 0.445 184 L N 0.206 121.503 121.223 0.124 0.000 2.700 184 L HA 0.311 4.675 4.340 0.039 0.000 0.234 184 L C -0.109 176.873 176.870 0.186 0.000 1.156 184 L CA -0.612 54.319 54.840 0.151 0.000 0.946 184 L CB -0.058 42.066 42.059 0.108 0.000 1.216 184 L HN 0.021 nan 8.230 nan 0.000 0.493 185 F N -0.323 119.578 119.950 -0.082 0.000 2.563 185 F HA 0.019 4.563 4.527 0.028 0.000 0.363 185 F C 0.625 176.201 175.800 -0.374 0.000 1.123 185 F CA -0.782 57.038 58.000 -0.301 0.000 1.307 185 F CB 0.348 38.973 39.000 -0.624 0.000 1.115 185 F HN -0.078 nan 8.300 nan 0.000 0.592 186 Y N 2.651 122.786 120.300 -0.276 0.000 2.411 186 Y HA 0.124 4.691 4.550 0.029 0.000 0.333 186 Y C 0.730 176.296 175.900 -0.557 0.000 1.186 186 Y CA 0.118 57.974 58.100 -0.407 0.000 1.381 186 Y CB 0.343 38.596 38.460 -0.345 0.000 1.273 186 Y HN 0.410 nan 8.280 nan 0.000 0.546 187 H N -0.035 118.764 119.070 -0.450 0.000 2.981 187 H HA 0.822 5.400 4.556 0.038 0.000 0.327 187 H C -0.773 174.305 175.328 -0.416 0.000 1.342 187 H CA -1.016 54.693 56.048 -0.565 0.000 1.123 187 H CB 1.522 30.902 29.762 -0.637 0.000 1.851 187 H HN 0.802 nan 8.280 nan 0.000 0.531 188 G N 0.007 108.663 108.800 -0.239 0.000 2.428 188 G HA2 0.417 4.401 3.960 0.039 0.000 0.304 188 G HA3 0.417 4.401 3.960 0.039 0.000 0.304 188 G C -1.997 172.953 174.900 0.083 0.000 1.303 188 G CA -0.697 44.414 45.100 0.017 0.000 0.825 188 G HN 0.472 nan 8.290 nan 0.000 0.484 189 I N 1.032 121.697 120.570 0.158 0.000 2.499 189 I HA 0.317 4.511 4.170 0.039 0.000 0.288 189 I C -0.059 176.117 176.117 0.099 0.000 1.048 189 I CA -0.510 60.879 61.300 0.149 0.000 1.062 189 I CB 1.565 39.663 38.000 0.164 0.000 1.238 189 I HN 0.564 nan 8.210 nan 0.000 0.426 190 Q N 5.787 125.619 119.800 0.052 0.000 2.354 190 Q HA 0.288 4.652 4.340 0.039 0.000 0.244 190 Q C -2.187 173.841 176.000 0.047 0.000 0.969 190 Q CA -1.593 54.233 55.803 0.038 0.000 0.885 190 Q CB 0.313 29.062 28.738 0.018 0.000 1.241 190 Q HN 0.272 nan 8.270 nan 0.000 0.461 191 P HA -0.132 nan 4.420 nan 0.000 0.257 191 P C -0.738 176.587 177.300 0.041 0.000 1.162 191 P CA 0.204 63.339 63.100 0.058 0.000 0.762 191 P CB 0.156 31.879 31.700 0.039 0.000 0.753 192 L N 4.910 126.166 121.223 0.055 0.000 2.513 192 L HA 0.028 4.392 4.340 0.039 0.000 0.272 192 L C 0.625 177.507 176.870 0.021 0.000 1.187 192 L CA 0.653 55.505 54.840 0.020 0.000 0.895 192 L CB -0.128 41.957 42.059 0.043 0.000 1.147 192 L HN 0.255 nan 8.230 nan 0.000 0.483 193 K N 4.275 124.681 120.400 0.010 0.000 2.154 193 K HA 0.539 4.882 4.320 0.039 0.000 0.264 193 K C -0.050 176.562 176.600 0.020 0.000 1.008 193 K CA -0.420 55.878 56.287 0.017 0.000 0.937 193 K CB 0.765 33.275 32.500 0.017 0.000 1.002 193 K HN 0.777 nan 8.250 nan 0.000 0.469 194 A N 1.243 124.079 122.820 0.026 0.000 2.366 194 A HA 0.615 4.958 4.320 0.039 0.000 0.249 194 A C 0.481 178.092 177.584 0.046 0.000 1.084 194 A CA 0.627 52.683 52.037 0.032 0.000 0.794 194 A CB 0.348 19.368 19.000 0.033 0.000 1.034 194 A HN 0.824 nan 8.150 nan 0.000 0.491 195 G N -1.115 107.723 108.800 0.064 0.000 2.336 195 G HA2 0.449 4.432 3.960 0.039 0.000 0.286 195 G HA3 0.449 4.432 3.960 0.039 0.000 0.286 195 G C -1.589 173.410 174.900 0.165 0.000 1.269 195 G CA -0.353 44.810 45.100 0.105 0.000 0.873 195 G HN 1.299 nan 8.290 nan 0.000 0.494 196 F N 1.056 121.019 119.950 0.021 0.000 2.540 196 F HA 0.773 5.323 4.527 0.040 0.000 0.317 196 F C -0.697 175.129 175.800 0.043 0.000 1.104 196 F CA -0.717 57.295 58.000 0.020 0.000 0.913 196 F CB 2.148 41.146 39.000 -0.004 0.000 1.170 196 F HN 0.617 nan 8.300 nan 0.000 0.450 197 H N 7.278 125.847 119.070 -0.834 0.000 2.689 197 H HA 0.344 4.924 4.556 0.040 0.000 0.346 197 H C -2.275 172.455 175.328 -0.996 0.000 1.037 197 H CA -2.032 53.620 56.048 -0.660 0.000 1.234 197 H CB 2.991 32.520 29.762 -0.387 0.000 1.572 197 H HN 0.370 nan 8.280 nan 0.000 0.524 198 P HA -0.088 nan 4.420 nan 0.000 0.222 198 P C 1.338 178.508 177.300 -0.216 0.000 1.147 198 P CA 0.725 63.570 63.100 -0.424 0.000 0.790 198 P CB 0.743 32.344 31.700 -0.165 0.000 0.780 199 L N -0.686 120.500 121.223 -0.062 0.000 2.253 199 L HA 0.031 4.394 4.340 0.039 0.000 0.205 199 L C 2.295 179.187 176.870 0.036 0.000 1.078 199 L CA 1.906 56.765 54.840 0.032 0.000 0.805 199 L CB -1.133 40.959 42.059 0.055 0.000 0.963 199 L HN 0.083 nan 8.230 nan 0.000 0.459 200 T N -3.885 110.675 114.554 0.011 0.000 3.040 200 T HA 0.173 4.547 4.350 0.039 0.000 0.250 200 T C 1.411 176.050 174.700 -0.102 0.000 1.058 200 T CA -0.170 61.921 62.100 -0.015 0.000 0.988 200 T CB 0.555 69.368 68.868 -0.090 0.000 0.993 200 T HN 0.045 nan 8.240 nan 0.000 0.519 201 I N 1.995 122.422 120.570 -0.239 0.000 4.687 201 I HA -0.334 3.859 4.170 0.039 0.000 0.047 201 I C 0.607 176.597 176.117 -0.212 0.000 0.625 201 I CA 2.470 63.592 61.300 -0.298 0.000 0.733 201 I CB -2.122 35.852 38.000 -0.044 0.000 0.682 201 I HN 0.671 nan 8.210 nan 0.000 0.158 202 D N 0.632 120.967 120.400 -0.109 0.000 2.602 202 D HA 0.370 5.033 4.640 0.039 0.000 0.265 202 D C 0.146 176.389 176.300 -0.095 0.000 1.454 202 D CA 0.337 54.305 54.000 -0.053 0.000 0.795 202 D CB -0.330 40.474 40.800 0.006 0.000 1.140 202 D HN 0.734 nan 8.370 nan 0.000 0.486 203 C N -0.890 118.305 119.300 -0.174 0.000 3.236 203 C HA 0.860 5.344 4.460 0.039 0.000 0.312 203 C C -0.603 174.207 174.990 -0.300 0.000 1.374 203 C CA -1.173 57.698 59.018 -0.246 0.000 1.455 203 C CB 2.019 29.526 27.740 -0.389 0.000 1.834 203 C HN 0.302 nan 8.230 nan 0.000 0.460 204 R N 0.601 120.945 120.500 -0.259 0.000 2.514 204 R HA 0.660 5.023 4.340 0.039 0.000 0.301 204 R C -1.786 174.383 176.300 -0.218 0.000 0.962 204 R CA -0.300 55.671 56.100 -0.214 0.000 0.882 204 R CB 1.023 31.231 30.300 -0.154 0.000 1.143 204 R HN 0.848 nan 8.270 nan 0.000 0.452 205 Y N 1.727 122.053 120.300 0.043 0.000 2.457 205 Y HA 0.353 4.927 4.550 0.039 0.000 0.333 205 Y C 0.367 176.311 175.900 0.074 0.000 1.119 205 Y CA -0.735 57.420 58.100 0.091 0.000 1.143 205 Y CB 1.782 40.287 38.460 0.076 0.000 1.230 205 Y HN 0.531 nan 8.280 nan 0.000 0.469 206 N N 2.793 121.672 118.700 0.298 0.000 2.295 206 N HA 0.391 5.154 4.740 0.039 0.000 0.293 206 N C -2.079 173.466 175.510 0.058 0.000 1.040 206 N CA -0.425 52.714 53.050 0.149 0.000 0.840 206 N CB 1.232 39.831 38.487 0.186 0.000 1.468 206 N HN 0.677 nan 8.380 nan 0.000 0.478 207 L N 2.822 124.000 121.223 -0.076 0.000 2.265 207 L HA 0.371 4.734 4.340 0.039 0.000 0.289 207 L C 0.324 177.020 176.870 -0.290 0.000 1.033 207 L CA -0.705 53.966 54.840 -0.281 0.000 0.814 207 L CB 1.409 43.182 42.059 -0.477 0.000 1.203 207 L HN 0.539 nan 8.230 nan 0.000 0.423 208 T N -0.568 113.798 114.554 -0.315 0.000 2.770 208 T HA 0.545 4.918 4.350 0.039 0.000 0.297 208 T C -0.381 174.098 174.700 -0.368 0.000 0.997 208 T CA -0.505 61.450 62.100 -0.241 0.000 0.949 208 T CB 0.219 69.027 68.868 -0.100 0.000 0.941 208 T HN 0.085 nan 8.240 nan 0.000 0.457 209 F N 2.852 122.767 119.950 -0.058 0.000 2.427 209 F HA 0.658 5.208 4.527 0.038 0.000 0.352 209 F C 1.041 176.903 175.800 0.104 0.000 1.100 209 F CA -0.707 57.299 58.000 0.010 0.000 1.191 209 F CB 0.988 40.005 39.000 0.029 0.000 1.128 209 F HN 0.443 nan 8.300 nan 0.000 0.533 210 R N 0.840 121.484 120.500 0.240 0.000 2.740 210 R HA 0.341 4.705 4.340 0.039 0.000 0.273 210 R C -1.371 174.990 176.300 0.102 0.000 0.998 210 R CA -1.051 55.182 56.100 0.223 0.000 0.900 210 R CB 1.400 31.759 30.300 0.099 0.000 1.223 210 R HN 0.536 nan 8.270 nan 0.000 0.466 211 Q N 0.916 120.807 119.800 0.152 0.000 2.421 211 Q HA 0.426 4.789 4.340 0.039 0.000 0.242 211 Q C -0.237 175.702 176.000 -0.100 0.000 1.024 211 Q CA -0.170 55.640 55.803 0.012 0.000 0.891 211 Q CB 1.268 30.086 28.738 0.134 0.000 1.222 211 Q HN 0.835 nan 8.270 nan 0.000 0.483 212 A N 2.905 125.576 122.820 -0.249 0.000 2.343 212 A HA 0.336 4.679 4.320 0.039 0.000 0.223 212 A C 0.806 178.211 177.584 -0.298 0.000 1.214 212 A CA 0.519 52.247 52.037 -0.515 0.000 0.900 212 A CB 0.518 18.719 19.000 -1.331 0.000 0.942 212 A HN 0.737 nan 8.150 nan 0.000 0.507 213 G N -1.232 107.472 108.800 -0.159 0.000 2.849 213 G HA2 0.449 4.432 3.960 0.039 0.000 0.174 213 G HA3 0.449 4.432 3.960 0.039 0.000 0.174 213 G C 0.429 175.300 174.900 -0.048 0.000 1.370 213 G CA 0.257 45.308 45.100 -0.083 0.000 1.040 213 G HN 0.267 nan 8.290 nan 0.000 0.582 214 K N -1.557 118.822 120.400 -0.035 0.000 1.795 214 K HA -0.328 4.016 4.320 0.039 0.000 0.138 214 K C 0.431 177.027 176.600 -0.006 0.000 1.027 214 K CA 2.251 58.526 56.287 -0.020 0.000 0.303 214 K CB -0.872 31.619 32.500 -0.015 0.000 0.699 214 K HN 0.913 nan 8.250 nan 0.000 0.789 215 K N 0.000 120.401 120.400 0.002 0.000 2.780 215 K HA 0.000 4.344 4.320 0.039 0.000 0.191 215 K CA 0.000 56.293 56.287 0.010 0.000 0.838 215 K CB 0.000 32.505 32.500 0.008 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543