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 2iqi_1_G DATA FIRST_RESID 33 DATA SEQUENCE TIYAPTVRVT PNPAWPQVSW QLLVAKPSAA RIIDSPRINV RPTPGELQVY DATA SEQUENCE HGAGWAQPAT DMLEDSVVRA FEDSGKIAAV ARIXXXXXSD YKLAIDVRRF DATA SEQUENCE ESDYAGQSLP AATIELNAKL LHSSDQRVVA SRTFTVARPS SSTDTAAVAA DATA SEQUENCE AFEQALTQVT TELVGWTLIT GQQDSQT 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.504 174.700 -0.327 0.000 1.109 33 T CA 0.000 61.942 62.100 -0.264 0.000 1.349 33 T CB 0.000 68.668 68.868 -0.334 0.000 0.612 34 I N 3.357 123.729 120.570 -0.330 0.000 2.362 34 I HA 0.389 4.559 4.170 0.000 0.000 0.289 34 I C -0.748 175.207 176.117 -0.269 0.000 0.994 34 I CA -0.804 60.373 61.300 -0.204 0.000 1.158 34 I CB 0.963 38.919 38.000 -0.072 0.000 1.315 34 I HN 0.664 nan 8.210 nan 0.000 0.451 35 Y N 4.130 124.461 120.300 0.052 0.000 2.320 35 Y HA 0.561 5.111 4.550 0.000 0.000 0.334 35 Y C 0.595 176.642 175.900 0.245 0.000 1.055 35 Y CA -0.703 57.477 58.100 0.134 0.000 1.143 35 Y CB 1.681 40.211 38.460 0.117 0.000 1.193 35 Y HN 0.639 nan 8.280 nan 0.000 0.477 36 A N 5.579 128.584 122.820 0.309 0.000 2.646 36 A HA 0.611 4.931 4.320 0.000 0.000 0.312 36 A C -2.640 175.055 177.584 0.186 0.000 1.245 36 A CA -1.560 50.603 52.037 0.211 0.000 0.755 36 A CB -0.204 18.867 19.000 0.119 0.000 1.132 36 A HN 0.510 nan 8.150 nan 0.000 0.458 37 P HA 0.458 nan 4.420 nan 0.000 0.273 37 P C -0.247 177.096 177.300 0.071 0.000 1.250 37 P CA 0.057 63.238 63.100 0.134 0.000 0.793 37 P CB 0.684 32.450 31.700 0.110 0.000 1.011 38 T N 0.484 115.073 114.554 0.058 0.000 2.864 38 T HA 0.353 4.703 4.350 0.000 0.000 0.299 38 T C -0.718 173.996 174.700 0.025 0.000 1.011 38 T CA -0.387 61.735 62.100 0.036 0.000 0.975 38 T CB 0.559 69.449 68.868 0.038 0.000 0.962 38 T HN 0.020 nan 8.240 nan 0.000 0.448 39 V N 5.834 125.755 119.914 0.012 0.000 2.347 39 V HA 0.525 4.645 4.120 0.000 0.000 0.280 39 V C -0.013 176.082 176.094 0.003 0.000 1.021 39 V CA -0.793 61.509 62.300 0.005 0.000 0.847 39 V CB 0.900 32.718 31.823 -0.008 0.000 0.990 39 V HN 0.635 nan 8.190 nan 0.000 0.444 40 R N 4.104 124.607 120.500 0.006 0.000 2.388 40 R HA 0.505 4.845 4.340 0.000 0.000 0.314 40 R C -1.161 175.144 176.300 0.008 0.000 0.959 40 R CA -0.588 55.516 56.100 0.006 0.000 0.851 40 R CB 1.930 32.234 30.300 0.007 0.000 1.168 40 R HN 0.451 nan 8.270 nan 0.000 0.472 41 V N 3.063 122.985 119.914 0.013 0.000 2.432 41 V HA 0.171 4.291 4.120 0.000 0.000 0.275 41 V C 0.886 176.997 176.094 0.028 0.000 1.043 41 V CA -0.511 61.808 62.300 0.031 0.000 0.925 41 V CB 1.346 33.203 31.823 0.057 0.000 0.985 41 V HN 0.779 nan 8.190 nan 0.000 0.466 42 T N 4.751 119.303 114.554 -0.003 0.000 2.794 42 T HA 0.412 4.762 4.350 0.000 0.000 0.296 42 T C -1.985 172.645 174.700 -0.116 0.000 0.949 42 T CA -1.462 60.611 62.100 -0.046 0.000 1.101 42 T CB 1.007 69.838 68.868 -0.062 0.000 0.905 42 T HN 0.550 nan 8.240 nan 0.000 0.516 43 P HA 0.161 nan 4.420 nan 0.000 0.271 43 P C -0.450 176.469 177.300 -0.636 0.000 1.218 43 P CA -0.532 62.387 63.100 -0.301 0.000 0.780 43 P CB 0.525 32.185 31.700 -0.066 0.000 0.901 44 N N 3.338 121.169 118.700 -1.449 0.000 2.408 44 N HA 0.117 4.857 4.740 0.000 0.000 0.257 44 N C -1.611 173.476 175.510 -0.705 0.000 1.064 44 N CA -2.145 50.192 53.050 -1.188 0.000 0.952 44 N CB 0.499 37.927 38.487 -1.765 0.000 1.093 44 N HN 0.125 nan 8.380 nan 0.000 0.490 45 P HA -0.150 nan 4.420 nan 0.000 0.217 45 P C 0.518 177.746 177.300 -0.121 0.000 1.151 45 P CA 1.435 64.428 63.100 -0.179 0.000 0.849 45 P CB 0.159 31.783 31.700 -0.127 0.000 0.787 46 A N -2.657 120.069 122.820 -0.157 0.000 2.239 46 A HA -0.074 4.246 4.320 0.000 0.000 0.209 46 A C 0.342 178.005 177.584 0.131 0.000 1.171 46 A CA 0.190 52.214 52.037 -0.022 0.000 0.768 46 A CB -1.010 17.982 19.000 -0.014 0.000 0.790 46 A HN 0.147 nan 8.150 nan 0.000 0.478 47 W N 0.951 122.267 121.300 0.026 0.000 2.272 47 W HA 0.358 5.018 4.660 -0.000 0.000 0.318 47 W C -2.396 174.136 176.519 0.022 0.000 1.255 47 W CA -3.073 54.293 57.345 0.034 0.000 1.200 47 W CB -0.125 29.360 29.460 0.042 0.000 1.170 47 W HN 0.071 nan 8.180 nan 0.000 0.549 48 P HA -0.061 nan 4.420 nan 0.000 0.267 48 P C -0.365 176.985 177.300 0.083 0.000 1.205 48 P CA 0.159 63.337 63.100 0.129 0.000 0.765 48 P CB 0.735 32.498 31.700 0.105 0.000 0.828 49 Q N 2.254 122.081 119.800 0.046 0.000 2.314 49 Q HA 0.384 4.724 4.340 0.000 0.000 0.258 49 Q C -0.342 175.603 176.000 -0.091 0.000 0.954 49 Q CA -0.415 55.376 55.803 -0.019 0.000 0.890 49 Q CB 0.706 29.440 28.738 -0.007 0.000 1.210 49 Q HN 0.433 nan 8.270 nan 0.000 0.410 50 V N 0.130 119.910 119.914 -0.223 0.000 3.114 50 V HA 0.641 4.761 4.120 0.000 0.000 0.308 50 V C -0.180 175.660 176.094 -0.423 0.000 1.168 50 V CA 0.024 62.084 62.300 -0.401 0.000 1.015 50 V CB 1.933 33.213 31.823 -0.905 0.000 1.050 50 V HN 0.863 nan 8.190 nan 0.000 0.433 51 S N 0.721 116.202 115.700 -0.364 0.000 2.666 51 S HA 0.243 4.713 4.470 0.000 0.000 0.239 51 S C 0.448 174.993 174.600 -0.092 0.000 1.031 51 S CA -0.425 57.665 58.200 -0.184 0.000 1.015 51 S CB -0.055 63.109 63.200 -0.058 0.000 0.981 51 S HN 1.086 nan 8.310 nan 0.000 0.547 52 W N 1.718 123.024 121.300 0.010 0.000 1.992 52 W HA 0.558 5.218 4.660 0.000 0.000 0.360 52 W C -0.342 176.157 176.519 -0.033 0.000 1.369 52 W CA -0.636 56.705 57.345 -0.006 0.000 1.403 52 W CB -0.066 29.423 29.460 0.049 0.000 1.215 52 W HN 0.109 nan 8.180 nan 0.000 0.643 53 Q N 1.177 121.155 119.800 0.296 0.000 2.312 53 Q HA 0.482 4.822 4.340 0.000 0.000 0.263 53 Q C -1.341 174.787 176.000 0.213 0.000 0.995 53 Q CA -1.165 54.727 55.803 0.148 0.000 0.853 53 Q CB 2.567 31.331 28.738 0.044 0.000 1.300 53 Q HN 0.339 nan 8.270 nan 0.000 0.448 54 L N 3.670 124.971 121.223 0.131 0.000 2.325 54 L HA 0.386 4.726 4.340 0.000 0.000 0.281 54 L C -1.506 175.371 176.870 0.012 0.000 1.004 54 L CA -0.797 54.108 54.840 0.107 0.000 0.823 54 L CB 1.289 43.369 42.059 0.035 0.000 1.236 54 L HN 0.516 nan 8.230 nan 0.000 0.415 55 L N 6.391 127.625 121.223 0.018 0.000 2.319 55 L HA 0.437 4.777 4.340 0.000 0.000 0.280 55 L C -0.748 176.138 176.870 0.026 0.000 1.099 55 L CA 0.249 55.096 54.840 0.011 0.000 0.828 55 L CB 1.203 43.265 42.059 0.004 0.000 1.150 55 L HN 0.442 nan 8.230 nan 0.000 0.442 56 V N 6.934 126.870 119.914 0.037 0.000 2.318 56 V HA 0.577 4.697 4.120 0.000 0.000 0.271 56 V C 0.807 176.935 176.094 0.058 0.000 1.030 56 V CA -0.330 62.013 62.300 0.072 0.000 0.844 56 V CB 0.485 32.381 31.823 0.122 0.000 1.015 56 V HN 1.046 nan 8.190 nan 0.000 0.460 57 A N 5.530 128.383 122.820 0.055 0.000 2.386 57 A HA 0.348 4.668 4.320 0.000 0.000 0.246 57 A C 0.518 178.122 177.584 0.033 0.000 1.089 57 A CA -0.314 51.747 52.037 0.039 0.000 0.790 57 A CB 0.175 19.199 19.000 0.040 0.000 1.042 57 A HN 0.769 nan 8.150 nan 0.000 0.497 58 K N 1.339 121.751 120.400 0.020 0.000 2.436 58 K HA 0.184 4.504 4.320 0.000 0.000 0.282 58 K C -2.389 174.218 176.600 0.010 0.000 1.044 58 K CA -0.897 55.395 56.287 0.009 0.000 1.028 58 K CB -0.079 32.422 32.500 0.001 0.000 0.919 58 K HN 0.400 nan 8.250 nan 0.000 0.474 59 P HA -0.054 nan 4.420 nan 0.000 0.266 59 P C -0.754 176.545 177.300 -0.002 0.000 1.195 59 P CA -0.107 62.996 63.100 0.004 0.000 0.768 59 P CB 0.680 32.374 31.700 -0.010 0.000 0.838 60 S N 1.310 117.016 115.700 0.009 0.000 2.525 60 S HA 0.821 5.291 4.470 0.000 0.000 0.278 60 S C -0.291 174.314 174.600 0.009 0.000 1.234 60 S CA -0.542 57.663 58.200 0.009 0.000 1.058 60 S CB 1.225 64.435 63.200 0.017 0.000 0.983 60 S HN 0.647 nan 8.310 nan 0.000 0.495 61 A N 1.491 124.314 122.820 0.005 0.000 2.581 61 A HA 0.878 5.198 4.320 0.000 0.000 0.290 61 A C -0.492 177.100 177.584 0.013 0.000 1.119 61 A CA -0.660 51.383 52.037 0.012 0.000 0.670 61 A CB 0.463 19.463 19.000 -0.000 0.000 1.280 61 A HN 1.628 nan 8.150 nan 0.000 0.425 62 A N 0.085 122.918 122.820 0.023 0.000 2.388 62 A HA 0.504 4.824 4.320 0.000 0.000 0.257 62 A C 1.061 178.657 177.584 0.020 0.000 1.095 62 A CA -0.302 51.749 52.037 0.023 0.000 0.791 62 A CB 0.033 19.052 19.000 0.032 0.000 1.029 62 A HN 0.796 nan 8.150 nan 0.000 0.489 63 R N 1.549 122.058 120.500 0.016 0.000 2.185 63 R HA -0.196 4.144 4.340 0.000 0.000 0.247 63 R C 1.567 177.880 176.300 0.020 0.000 1.159 63 R CA 1.740 57.848 56.100 0.014 0.000 0.988 63 R CB -0.512 29.795 30.300 0.013 0.000 0.871 63 R HN 0.865 nan 8.270 nan 0.000 0.458 64 I N 0.642 121.230 120.570 0.030 0.000 2.394 64 I HA -0.235 3.935 4.170 0.000 0.000 0.251 64 I C 1.937 178.088 176.117 0.057 0.000 1.136 64 I CA 1.265 62.590 61.300 0.042 0.000 1.425 64 I CB 0.140 38.168 38.000 0.046 0.000 1.079 64 I HN 0.101 nan 8.210 nan 0.000 0.425 65 I N -0.316 120.285 120.570 0.051 0.000 2.480 65 I HA -0.131 4.039 4.170 0.000 0.000 0.251 65 I C 0.942 177.040 176.117 -0.032 0.000 1.124 65 I CA 0.546 61.871 61.300 0.042 0.000 1.444 65 I CB -0.220 37.813 38.000 0.055 0.000 1.098 65 I HN 0.073 nan 8.210 nan 0.000 0.428 66 D N 2.238 122.622 120.400 -0.026 0.000 2.934 66 D HA 0.070 4.710 4.640 0.000 0.000 0.237 66 D C -0.098 176.189 176.300 -0.022 0.000 1.158 66 D CA 0.215 54.186 54.000 -0.048 0.000 0.971 66 D CB 0.006 40.788 40.800 -0.031 0.000 1.123 66 D HN 0.262 nan 8.370 nan 0.000 0.467 67 S N -0.511 115.186 115.700 -0.005 0.000 2.625 67 S HA 0.582 5.052 4.470 0.000 0.000 0.271 67 S C -2.674 171.980 174.600 0.090 0.000 1.161 67 S CA -0.987 57.232 58.200 0.031 0.000 0.820 67 S CB 2.209 65.431 63.200 0.037 0.000 1.137 67 S HN -0.145 nan 8.310 nan 0.000 0.470 68 P HA 0.238 nan 4.420 nan 0.000 0.249 68 P C -0.175 177.195 177.300 0.116 0.000 1.229 68 P CA -0.105 63.105 63.100 0.183 0.000 0.788 68 P CB 0.074 31.840 31.700 0.111 0.000 1.072 69 R N 0.868 121.412 120.500 0.072 0.000 2.438 69 R HA 0.300 4.640 4.340 0.000 0.000 0.287 69 R C 0.353 176.646 176.300 -0.012 0.000 1.077 69 R CA -0.503 55.590 56.100 -0.012 0.000 1.034 69 R CB 0.383 30.680 30.300 -0.005 0.000 0.993 69 R HN 0.185 nan 8.270 nan 0.000 0.459 70 I N 4.234 124.718 120.570 -0.143 0.000 2.301 70 I HA 0.082 4.252 4.170 0.000 0.000 0.292 70 I C 0.120 176.315 176.117 0.129 0.000 1.046 70 I CA -0.599 60.642 61.300 -0.098 0.000 1.282 70 I CB 0.690 38.472 38.000 -0.363 0.000 1.409 70 I HN 0.240 nan 8.210 nan 0.000 0.484 71 N N 5.783 124.622 118.700 0.232 0.000 2.518 71 N HA 0.334 5.074 4.740 0.000 0.000 0.266 71 N C -0.591 175.003 175.510 0.139 0.000 1.196 71 N CA -0.120 53.028 53.050 0.163 0.000 0.947 71 N CB 2.168 40.789 38.487 0.223 0.000 1.098 71 N HN 0.346 nan 8.380 nan 0.000 0.450 72 V N 1.709 121.601 119.914 -0.036 0.000 2.971 72 V HA 0.523 4.643 4.120 0.000 0.000 0.309 72 V C -1.013 175.082 176.094 0.001 0.000 1.130 72 V CA -0.951 61.306 62.300 -0.071 0.000 0.964 72 V CB 2.197 33.719 31.823 -0.502 0.000 1.029 72 V HN 0.721 nan 8.190 nan 0.000 0.427 73 R N 6.374 126.929 120.500 0.092 0.000 2.415 73 R HA 0.481 4.821 4.340 0.000 0.000 0.292 73 R C -2.231 174.167 176.300 0.164 0.000 1.295 73 R CA -1.511 54.646 56.100 0.094 0.000 1.137 73 R CB 1.956 32.310 30.300 0.090 0.000 1.135 73 R HN 0.625 nan 8.270 nan 0.000 0.560 74 P HA 0.007 nan 4.420 nan 0.000 0.224 74 P C -0.169 177.066 177.300 -0.109 0.000 1.157 74 P CA 0.764 63.783 63.100 -0.135 0.000 0.799 74 P CB 0.469 32.027 31.700 -0.236 0.000 0.809 75 T N -4.943 109.589 114.554 -0.037 0.000 2.916 75 T HA 0.448 4.798 4.350 0.000 0.000 0.292 75 T C -2.335 172.373 174.700 0.014 0.000 1.055 75 T CA -2.183 59.908 62.100 -0.015 0.000 1.009 75 T CB 1.477 70.329 68.868 -0.027 0.000 1.118 75 T HN -0.329 nan 8.240 nan 0.000 0.497 76 P HA -0.022 nan 4.420 nan 0.000 0.217 76 P C 1.571 178.882 177.300 0.019 0.000 1.151 76 P CA 1.278 64.391 63.100 0.023 0.000 0.849 76 P CB -0.255 31.455 31.700 0.017 0.000 0.787 77 G N -1.412 107.395 108.800 0.011 0.000 2.985 77 G HA2 -0.037 3.923 3.960 0.000 0.000 0.209 77 G HA3 -0.037 3.923 3.960 0.000 0.000 0.209 77 G C 0.210 175.117 174.900 0.011 0.000 1.165 77 G CA -0.014 45.092 45.100 0.011 0.000 0.776 77 G HN 0.314 nan 8.290 nan 0.000 0.541 78 E N 0.051 120.257 120.200 0.011 0.000 2.266 78 E HA 0.558 4.908 4.350 0.000 0.000 0.268 78 E C -1.300 175.307 176.600 0.012 0.000 0.879 78 E CA -0.749 55.655 56.400 0.008 0.000 0.762 78 E CB 1.566 31.265 29.700 -0.003 0.000 1.199 78 E HN -0.070 nan 8.360 nan 0.000 0.422 79 L N 3.595 124.826 121.223 0.013 0.000 2.322 79 L HA 0.436 4.776 4.340 0.000 0.000 0.281 79 L C -0.185 176.682 176.870 -0.004 0.000 1.014 79 L CA -0.511 54.337 54.840 0.013 0.000 0.815 79 L CB 1.835 43.911 42.059 0.029 0.000 1.247 79 L HN 0.664 nan 8.230 nan 0.000 0.421 80 Q N 1.364 121.145 119.800 -0.032 0.000 2.495 80 Q HA 0.689 5.029 4.340 0.000 0.000 0.283 80 Q C -1.132 174.796 176.000 -0.121 0.000 1.097 80 Q CA -0.752 55.014 55.803 -0.063 0.000 0.836 80 Q CB 3.213 31.907 28.738 -0.073 0.000 1.426 80 Q HN 0.485 nan 8.270 nan 0.000 0.459 81 V N -1.824 117.982 119.914 -0.180 0.000 2.680 81 V HA 0.502 4.622 4.120 0.000 0.000 0.309 81 V C -1.236 174.645 176.094 -0.354 0.000 1.052 81 V CA -0.874 61.276 62.300 -0.249 0.000 0.908 81 V CB 0.857 32.548 31.823 -0.220 0.000 1.001 81 V HN 0.610 nan 8.190 nan 0.000 0.431 82 Y N 2.823 123.028 120.300 -0.158 0.000 2.620 82 Y HA 0.339 4.889 4.550 -0.000 0.000 0.330 82 Y C 0.862 176.626 175.900 -0.226 0.000 1.186 82 Y CA 0.669 58.701 58.100 -0.113 0.000 1.467 82 Y CB -0.068 38.347 38.460 -0.075 0.000 1.262 82 Y HN 0.764 nan 8.280 nan 0.000 0.550 83 H N 0.326 119.490 119.070 0.157 0.000 2.481 83 H HA 0.409 4.965 4.556 0.000 0.000 0.339 83 H C 1.038 176.415 175.328 0.081 0.000 1.131 83 H CA 0.338 56.438 56.048 0.087 0.000 1.301 83 H CB 1.161 30.956 29.762 0.055 0.000 1.476 83 H HN 0.838 nan 8.280 nan 0.000 0.529 84 G N 0.738 109.627 108.800 0.147 0.000 2.168 84 G HA2 -0.145 3.815 3.960 0.000 0.000 0.257 84 G HA3 -0.145 3.815 3.960 0.000 0.000 0.257 84 G C 0.036 174.961 174.900 0.042 0.000 0.997 84 G CA 0.346 45.494 45.100 0.081 0.000 0.708 84 G HN 0.884 nan 8.290 nan 0.000 0.520 85 A N -1.206 121.634 122.820 0.035 0.000 2.449 85 A HA 1.028 5.348 4.320 0.000 0.000 0.302 85 A C 0.298 177.842 177.584 -0.067 0.000 1.048 85 A CA 0.434 52.474 52.037 0.006 0.000 0.708 85 A CB 1.793 20.851 19.000 0.096 0.000 1.274 85 A HN 1.865 nan 8.150 nan 0.000 0.410 86 G N -0.550 108.193 108.800 -0.095 0.000 2.766 86 G HA2 0.588 4.548 3.960 0.000 0.000 0.288 86 G HA3 0.588 4.548 3.960 0.000 0.000 0.288 86 G C -1.312 173.515 174.900 -0.121 0.000 1.408 86 G CA -0.757 44.250 45.100 -0.155 0.000 0.852 86 G HN 0.697 nan 8.290 nan 0.000 0.487 87 W N -0.762 120.565 121.300 0.046 0.000 2.253 87 W HA 0.491 5.151 4.660 0.000 0.000 0.348 87 W C 1.317 177.839 176.519 0.004 0.000 1.229 87 W CA -0.230 57.131 57.345 0.026 0.000 1.335 87 W CB 1.855 31.290 29.460 -0.042 0.000 1.165 87 W HN 0.642 nan 8.180 nan 0.000 0.631 88 A N 0.678 123.680 122.820 0.304 0.000 2.014 88 A HA -0.057 4.263 4.320 0.000 0.000 0.218 88 A C 0.390 178.033 177.584 0.098 0.000 1.163 88 A CA 1.126 53.249 52.037 0.144 0.000 0.652 88 A CB -0.391 18.672 19.000 0.104 0.000 0.808 88 A HN 0.646 nan 8.150 nan 0.000 0.449 89 Q N -2.031 117.829 119.800 0.100 0.000 2.511 89 Q HA 0.534 4.874 4.340 0.000 0.000 0.289 89 Q C -3.169 172.833 176.000 0.003 0.000 1.021 89 Q CA -2.727 53.093 55.803 0.028 0.000 0.785 89 Q CB 0.847 29.572 28.738 -0.022 0.000 1.472 89 Q HN -0.102 nan 8.270 nan 0.000 0.411 90 P HA -0.108 nan 4.420 nan 0.000 0.264 90 P C 0.127 177.270 177.300 -0.261 0.000 1.179 90 P CA 0.784 63.834 63.100 -0.083 0.000 0.763 90 P CB 0.470 32.125 31.700 -0.075 0.000 0.806 91 A N 3.588 126.154 122.820 -0.424 0.000 1.927 91 A HA -0.248 4.072 4.320 0.000 0.000 0.220 91 A C 2.039 179.216 177.584 -0.679 0.000 1.185 91 A CA 2.771 54.255 52.037 -0.922 0.000 0.639 91 A CB -2.071 16.149 19.000 -1.300 0.000 0.820 91 A HN 0.642 nan 8.150 nan 0.000 0.451 92 T N -1.332 112.987 114.554 -0.393 0.000 2.684 92 T HA -0.214 4.136 4.350 0.000 0.000 0.267 92 T C 1.386 175.972 174.700 -0.190 0.000 1.036 92 T CA 1.658 63.615 62.100 -0.238 0.000 1.148 92 T CB -0.708 68.077 68.868 -0.138 0.000 0.863 92 T HN 0.436 nan 8.240 nan 0.000 0.436 93 D N 1.239 121.536 120.400 -0.171 0.000 2.117 93 D HA -0.003 4.637 4.640 0.000 0.000 0.197 93 D C 2.154 178.367 176.300 -0.146 0.000 0.987 93 D CA 0.988 54.913 54.000 -0.125 0.000 0.829 93 D CB -0.468 40.276 40.800 -0.094 0.000 0.961 93 D HN 0.405 nan 8.370 nan 0.000 0.460 94 M N -0.305 119.155 119.600 -0.233 0.000 2.149 94 M HA -0.160 4.320 4.480 0.000 0.000 0.261 94 M C 2.052 178.254 176.300 -0.163 0.000 1.064 94 M CA 0.950 56.110 55.300 -0.232 0.000 1.102 94 M CB -0.126 32.235 32.600 -0.398 0.000 1.369 94 M HN 0.058 nan 8.290 nan 0.000 0.408 95 L N 0.245 121.364 121.223 -0.174 0.000 2.095 95 L HA -0.092 4.248 4.340 0.000 0.000 0.204 95 L C 2.253 179.088 176.870 -0.059 0.000 1.080 95 L CA 1.744 56.530 54.840 -0.091 0.000 0.759 95 L CB -0.592 41.423 42.059 -0.074 0.000 0.914 95 L HN 0.278 nan 8.230 nan 0.000 0.439 96 E N -0.564 119.600 120.200 -0.061 0.000 2.058 96 E HA -0.274 4.076 4.350 0.000 0.000 0.194 96 E C 1.544 178.137 176.600 -0.012 0.000 0.997 96 E CA 1.783 58.169 56.400 -0.023 0.000 0.801 96 E CB -0.011 29.674 29.700 -0.024 0.000 0.746 96 E HN 0.510 nan 8.360 nan 0.000 0.450 97 D N -0.269 120.112 120.400 -0.032 0.000 2.144 97 D HA -0.076 4.564 4.640 0.000 0.000 0.200 97 D C 2.061 178.349 176.300 -0.020 0.000 0.978 97 D CA 0.911 54.899 54.000 -0.020 0.000 0.833 97 D CB -0.212 40.571 40.800 -0.029 0.000 0.961 97 D HN 0.054 nan 8.370 nan 0.000 0.470 98 S N -0.346 115.331 115.700 -0.038 0.000 2.402 98 S HA -0.060 4.410 4.470 0.000 0.000 0.229 98 S C 2.205 176.765 174.600 -0.068 0.000 1.021 98 S CA 0.313 58.485 58.200 -0.046 0.000 0.974 98 S CB 0.079 63.249 63.200 -0.050 0.000 0.800 98 S HN 0.081 nan 8.310 nan 0.000 0.484 99 V N 1.072 120.949 119.914 -0.061 0.000 2.302 99 V HA -0.079 4.041 4.120 0.000 0.000 0.243 99 V C 2.315 178.401 176.094 -0.013 0.000 1.036 99 V CA 1.188 63.426 62.300 -0.105 0.000 1.020 99 V CB -0.678 31.138 31.823 -0.012 0.000 0.657 99 V HN 0.300 nan 8.190 nan 0.000 0.453 100 V N 0.246 120.222 119.914 0.102 0.000 2.282 100 V HA -0.314 3.806 4.120 0.000 0.000 0.249 100 V C 2.510 178.679 176.094 0.125 0.000 1.057 100 V CA 2.328 64.732 62.300 0.173 0.000 1.032 100 V CB -0.777 31.109 31.823 0.106 0.000 0.645 100 V HN 0.489 nan 8.190 nan 0.000 0.447 101 R N -0.370 120.159 120.500 0.049 0.000 2.280 101 R HA 0.085 4.425 4.340 0.000 0.000 0.207 101 R C 2.064 178.373 176.300 0.016 0.000 1.043 101 R CA 0.929 57.050 56.100 0.035 0.000 1.006 101 R CB -0.286 30.023 30.300 0.015 0.000 0.885 101 R HN 0.552 nan 8.270 nan 0.000 0.467 102 A N -0.077 122.715 122.820 -0.047 0.000 2.044 102 A HA 0.048 4.368 4.320 0.000 0.000 0.213 102 A C 1.435 178.962 177.584 -0.096 0.000 1.169 102 A CA 0.295 52.275 52.037 -0.095 0.000 0.724 102 A CB -0.132 18.762 19.000 -0.176 0.000 0.840 102 A HN 0.103 nan 8.150 nan 0.000 0.463 103 F N 0.878 120.836 119.950 0.014 0.000 2.075 103 F HA -0.122 4.405 4.527 -0.000 0.000 0.297 103 F C 2.381 178.188 175.800 0.012 0.000 1.113 103 F CA 1.822 59.821 58.000 -0.002 0.000 1.218 103 F CB -0.735 38.254 39.000 -0.019 0.000 0.984 103 F HN 0.289 nan 8.300 nan 0.000 0.472 104 E N -0.360 119.956 120.200 0.195 0.000 2.085 104 E HA -0.202 4.148 4.350 0.000 0.000 0.194 104 E C 1.040 177.690 176.600 0.083 0.000 0.994 104 E CA 1.465 57.932 56.400 0.111 0.000 0.801 104 E CB -0.198 29.550 29.700 0.081 0.000 0.743 104 E HN 0.285 nan 8.360 nan 0.000 0.453 105 D N -0.643 119.802 120.400 0.074 0.000 2.325 105 D HA -0.004 4.636 4.640 0.000 0.000 0.234 105 D C 1.275 177.619 176.300 0.074 0.000 1.122 105 D CA 0.271 54.306 54.000 0.058 0.000 0.850 105 D CB 0.310 41.134 40.800 0.040 0.000 0.921 105 D HN 0.092 nan 8.370 nan 0.000 0.513 106 S N -1.313 114.454 115.700 0.112 0.000 2.497 106 S HA 0.226 4.696 4.470 0.000 0.000 0.221 106 S C 1.779 176.454 174.600 0.125 0.000 1.037 106 S CA 0.547 58.842 58.200 0.158 0.000 0.920 106 S CB 0.433 63.805 63.200 0.287 0.000 0.800 106 S HN 0.178 nan 8.310 nan 0.000 0.505 107 G N 1.816 110.672 108.800 0.093 0.000 2.160 107 G HA2 -0.219 3.741 3.960 0.000 0.000 0.251 107 G HA3 -0.219 3.741 3.960 0.000 0.000 0.251 107 G C 0.648 175.584 174.900 0.059 0.000 1.008 107 G CA 0.542 45.677 45.100 0.058 0.000 0.724 107 G HN 0.488 nan 8.290 nan 0.000 0.514 108 K N -0.838 119.613 120.400 0.085 0.000 2.380 108 K HA 0.425 4.745 4.320 0.000 0.000 0.198 108 K C 0.690 177.252 176.600 -0.064 0.000 1.070 108 K CA 0.088 56.407 56.287 0.054 0.000 1.040 108 K CB 1.351 33.948 32.500 0.161 0.000 0.903 108 K HN 0.596 nan 8.250 nan 0.000 0.549 109 I N -0.163 120.371 120.570 -0.060 0.000 2.610 109 I HA 0.228 4.398 4.170 0.000 0.000 0.289 109 I C -0.558 175.503 176.117 -0.093 0.000 1.163 109 I CA -0.237 60.962 61.300 -0.168 0.000 1.044 109 I CB 1.995 39.831 38.000 -0.274 0.000 1.251 109 I HN -0.068 nan 8.210 nan 0.000 0.424 110 A N 5.637 128.394 122.820 -0.105 0.000 2.348 110 A HA 0.701 5.021 4.320 0.000 0.000 0.224 110 A C 0.655 178.208 177.584 -0.052 0.000 1.227 110 A CA 0.553 52.556 52.037 -0.057 0.000 0.885 110 A CB 0.153 19.125 19.000 -0.048 0.000 0.933 110 A HN 0.771 nan 8.150 nan 0.000 0.506 111 A N 0.634 123.408 122.820 -0.077 0.000 2.483 111 A HA 0.596 4.916 4.320 0.000 0.000 0.308 111 A C -0.834 176.717 177.584 -0.056 0.000 1.291 111 A CA -0.288 51.719 52.037 -0.050 0.000 0.774 111 A CB 0.476 19.454 19.000 -0.037 0.000 1.134 111 A HN 0.400 nan 8.150 nan 0.000 0.471 112 V N 0.966 120.859 119.914 -0.036 0.000 2.487 112 V HA 0.869 4.989 4.120 0.000 0.000 0.298 112 V C 0.328 176.422 176.094 -0.000 0.000 1.028 112 V CA -0.334 61.945 62.300 -0.035 0.000 0.860 112 V CB 1.197 33.020 31.823 0.001 0.000 0.991 112 V HN 1.150 nan 8.190 nan 0.000 0.427 113 A N 4.652 127.473 122.820 0.001 0.000 2.423 113 A HA 0.924 5.244 4.320 0.000 0.000 0.304 113 A C -0.350 177.247 177.584 0.020 0.000 1.104 113 A CA -0.935 51.108 52.037 0.011 0.000 0.757 113 A CB 1.745 20.746 19.000 0.002 0.000 1.313 113 A HN 0.822 nan 8.150 nan 0.000 0.423 114 R N 0.050 120.562 120.500 0.020 0.000 2.606 114 R HA 0.591 4.931 4.340 0.000 0.000 0.249 114 R C 0.058 176.365 176.300 0.012 0.000 1.127 114 R CA -0.791 55.321 56.100 0.020 0.000 1.133 114 R CB 0.508 30.819 30.300 0.019 0.000 1.243 114 R HN 0.683 nan 8.270 nan 0.000 0.558 122 D N 2.099 122.386 120.400 -0.189 0.000 2.197 122 D HA 0.143 4.783 4.640 0.000 0.000 0.212 122 D C -0.153 175.653 176.300 -0.824 0.000 0.963 122 D CA 1.283 54.991 54.000 -0.487 0.000 0.864 122 D CB 0.214 40.750 40.800 -0.440 0.000 1.009 122 D HN 0.538 nan 8.370 nan 0.000 0.479 123 Y N 0.209 120.384 120.300 -0.208 0.000 2.509 123 Y HA 0.387 4.937 4.550 -0.000 0.000 0.341 123 Y C 0.333 176.159 175.900 -0.123 0.000 1.038 123 Y CA -0.918 57.042 58.100 -0.233 0.000 1.089 123 Y CB 1.775 40.003 38.460 -0.387 0.000 1.241 123 Y HN -0.399 nan 8.280 nan 0.000 0.468 124 K N 2.252 122.700 120.400 0.080 0.000 2.324 124 K HA 0.625 4.945 4.320 0.000 0.000 0.253 124 K C -2.061 174.588 176.600 0.082 0.000 0.932 124 K CA -0.909 55.411 56.287 0.055 0.000 0.799 124 K CB 1.510 34.027 32.500 0.027 0.000 1.154 124 K HN 0.647 nan 8.250 nan 0.000 0.425 125 L N 3.697 124.975 121.223 0.091 0.000 2.294 125 L HA 0.555 4.895 4.340 0.000 0.000 0.283 125 L C -1.322 175.625 176.870 0.128 0.000 1.015 125 L CA -0.075 54.849 54.840 0.140 0.000 0.831 125 L CB 1.212 43.376 42.059 0.174 0.000 1.217 125 L HN 0.693 nan 8.230 nan 0.000 0.420 126 A N 6.727 129.625 122.820 0.131 0.000 2.287 126 A HA 0.778 5.098 4.320 0.000 0.000 0.317 126 A C -0.687 176.957 177.584 0.099 0.000 1.220 126 A CA -0.421 51.673 52.037 0.096 0.000 0.835 126 A CB 0.329 19.377 19.000 0.080 0.000 1.180 126 A HN 0.691 nan 8.150 nan 0.000 0.500 127 I N 1.890 122.506 120.570 0.076 0.000 2.404 127 I HA 0.304 4.474 4.170 0.000 0.000 0.293 127 I C -0.867 175.279 176.117 0.048 0.000 0.992 127 I CA -0.505 60.833 61.300 0.064 0.000 1.149 127 I CB 2.117 40.147 38.000 0.051 0.000 1.315 127 I HN 0.670 nan 8.210 nan 0.000 0.446 128 D N 5.629 126.058 120.400 0.048 0.000 2.344 128 D HA 0.401 5.041 4.640 0.000 0.000 0.239 128 D C -0.980 175.350 176.300 0.050 0.000 1.064 128 D CA -0.283 53.742 54.000 0.041 0.000 0.829 128 D CB 1.738 42.561 40.800 0.037 0.000 1.129 128 D HN 0.108 nan 8.370 nan 0.000 0.506 129 V N 5.843 125.786 119.914 0.050 0.000 2.406 129 V HA 0.335 4.455 4.120 0.000 0.000 0.272 129 V C 1.294 177.437 176.094 0.082 0.000 1.043 129 V CA -0.239 62.107 62.300 0.077 0.000 0.915 129 V CB 1.201 33.069 31.823 0.075 0.000 0.988 129 V HN 0.586 nan 8.190 nan 0.000 0.466 130 R N 3.249 123.803 120.500 0.091 0.000 2.103 130 R HA 0.330 4.670 4.340 0.000 0.000 0.212 130 R C 0.358 176.721 176.300 0.104 0.000 1.107 130 R CA 0.265 56.412 56.100 0.079 0.000 1.025 130 R CB 0.284 30.618 30.300 0.056 0.000 0.929 130 R HN 0.520 nan 8.270 nan 0.000 0.456 131 R N 0.170 120.746 120.500 0.128 0.000 2.740 131 R HA 0.371 4.711 4.340 0.000 0.000 0.282 131 R C -1.475 174.983 176.300 0.263 0.000 0.969 131 R CA -0.613 55.582 56.100 0.158 0.000 0.918 131 R CB 2.058 32.419 30.300 0.101 0.000 1.175 131 R HN -0.028 nan 8.270 nan 0.000 0.464 132 F N 2.782 122.825 119.950 0.155 0.000 2.971 132 F HA 0.188 4.715 4.527 -0.000 0.000 0.373 132 F C -0.950 175.080 175.800 0.384 0.000 1.288 132 F CA -0.200 57.948 58.000 0.246 0.000 1.204 132 F CB 0.727 39.803 39.000 0.126 0.000 1.852 132 F HN 0.573 nan 8.300 nan 0.000 0.624 133 E N 0.797 121.239 120.200 0.404 0.000 2.412 133 E HA 0.418 4.768 4.350 0.000 0.000 0.279 133 E C -1.597 175.185 176.600 0.304 0.000 0.984 133 E CA -1.140 55.520 56.400 0.433 0.000 0.788 133 E CB 1.890 31.730 29.700 0.233 0.000 1.277 133 E HN 0.136 nan 8.360 nan 0.000 0.455 134 S N 1.032 116.921 115.700 0.315 0.000 2.439 134 S HA 0.198 4.668 4.470 0.000 0.000 0.282 134 S C -1.072 173.532 174.600 0.007 0.000 1.170 134 S CA -0.460 57.792 58.200 0.087 0.000 1.054 134 S CB 0.308 63.703 63.200 0.324 0.000 0.956 134 S HN 0.491 nan 8.310 nan 0.000 0.490 135 D N 3.789 124.129 120.400 -0.100 0.000 2.408 135 D HA 0.289 4.929 4.640 0.000 0.000 0.243 135 D C 0.067 176.316 176.300 -0.084 0.000 1.075 135 D CA -0.518 53.462 54.000 -0.033 0.000 0.832 135 D CB 0.664 41.447 40.800 -0.028 0.000 1.162 135 D HN 0.560 nan 8.370 nan 0.000 0.515 136 Y N 3.186 123.480 120.300 -0.009 0.000 2.337 136 Y HA 0.113 4.663 4.550 -0.000 0.000 0.293 136 Y C 1.985 177.878 175.900 -0.013 0.000 1.123 136 Y CA 1.015 59.110 58.100 -0.008 0.000 1.201 136 Y CB -0.042 38.416 38.460 -0.003 0.000 1.011 136 Y HN 0.660 nan 8.280 nan 0.000 0.545 137 A N 0.665 123.560 122.820 0.126 0.000 2.462 137 A HA -0.128 4.192 4.320 0.000 0.000 0.294 137 A C 1.596 179.219 177.584 0.066 0.000 1.461 137 A CA 1.066 53.141 52.037 0.063 0.000 0.765 137 A CB -2.087 16.924 19.000 0.018 0.000 1.071 137 A HN 1.303 nan 8.150 nan 0.000 0.401 138 G N -1.979 106.874 108.800 0.088 0.000 2.225 138 G HA2 -0.232 3.728 3.960 0.000 0.000 0.267 138 G HA3 -0.232 3.728 3.960 0.000 0.000 0.267 138 G C -0.033 174.909 174.900 0.071 0.000 1.024 138 G CA 0.987 46.125 45.100 0.064 0.000 0.784 138 G HN 1.289 nan 8.290 nan 0.000 0.507 139 Q N -0.735 119.135 119.800 0.116 0.000 2.359 139 Q HA 0.589 4.929 4.340 0.000 0.000 0.275 139 Q C 1.116 177.221 176.000 0.175 0.000 1.082 139 Q CA -0.072 55.791 55.803 0.100 0.000 0.849 139 Q CB 1.486 30.257 28.738 0.055 0.000 1.377 139 Q HN 0.222 nan 8.270 nan 0.000 0.452 140 S N 0.391 116.163 115.700 0.121 0.000 2.461 140 S HA 0.080 4.550 4.470 0.000 0.000 0.228 140 S C 0.484 175.192 174.600 0.180 0.000 1.005 140 S CA 0.506 58.791 58.200 0.143 0.000 0.942 140 S CB 0.198 63.444 63.200 0.076 0.000 0.776 140 S HN 0.406 nan 8.310 nan 0.000 0.514 141 L N 2.456 123.726 121.223 0.078 0.000 2.365 141 L HA 0.570 4.910 4.340 0.000 0.000 0.273 141 L C -2.526 174.211 176.870 -0.222 0.000 1.000 141 L CA -2.446 52.366 54.840 -0.045 0.000 0.819 141 L CB 2.205 44.233 42.059 -0.052 0.000 1.284 141 L HN 0.021 nan 8.230 nan 0.000 0.418 142 P HA 0.334 nan 4.420 nan 0.000 0.281 142 P C -1.260 175.834 177.300 -0.343 0.000 1.249 142 P CA -0.540 62.187 63.100 -0.622 0.000 0.810 142 P CB 1.597 32.685 31.700 -1.019 0.000 1.008 143 A N 1.782 124.433 122.820 -0.281 0.000 2.288 143 A HA 0.621 4.941 4.320 0.000 0.000 0.320 143 A C 0.257 177.627 177.584 -0.357 0.000 1.217 143 A CA -0.786 51.096 52.037 -0.259 0.000 0.840 143 A CB 0.282 19.172 19.000 -0.184 0.000 1.179 143 A HN 0.582 nan 8.150 nan 0.000 0.504 144 A N 2.928 125.442 122.820 -0.511 0.000 2.491 144 A HA 0.529 4.849 4.320 0.000 0.000 0.261 144 A C 0.426 177.633 177.584 -0.628 0.000 1.101 144 A CA 0.434 51.897 52.037 -0.956 0.000 0.772 144 A CB -0.440 17.738 19.000 -1.371 0.000 1.043 144 A HN 0.769 nan 8.150 nan 0.000 0.501 145 T N 3.536 117.791 114.554 -0.498 0.000 2.812 145 T HA 0.590 4.940 4.350 0.000 0.000 0.282 145 T C -0.421 174.170 174.700 -0.180 0.000 0.990 145 T CA -0.032 61.922 62.100 -0.242 0.000 0.960 145 T CB 0.727 69.517 68.868 -0.130 0.000 0.948 145 T HN 0.467 nan 8.240 nan 0.000 0.438 146 I N 2.527 123.020 120.570 -0.129 0.000 2.466 146 I HA 0.436 4.606 4.170 0.000 0.000 0.289 146 I C -0.145 175.987 176.117 0.025 0.000 1.026 146 I CA -0.668 60.600 61.300 -0.053 0.000 1.078 146 I CB 2.105 40.063 38.000 -0.071 0.000 1.249 146 I HN 0.520 nan 8.210 nan 0.000 0.429 147 E N 7.522 127.765 120.200 0.071 0.000 2.224 147 E HA 0.658 5.008 4.350 0.000 0.000 0.265 147 E C -1.804 174.853 176.600 0.095 0.000 0.878 147 E CA -0.719 55.724 56.400 0.071 0.000 0.759 147 E CB 2.053 31.781 29.700 0.048 0.000 1.164 147 E HN 0.518 nan 8.360 nan 0.000 0.414 148 L N 1.784 123.067 121.223 0.101 0.000 2.469 148 L HA 0.635 4.975 4.340 0.000 0.000 0.256 148 L C -1.184 175.744 176.870 0.096 0.000 1.006 148 L CA -0.897 54.002 54.840 0.098 0.000 0.832 148 L CB 1.728 43.847 42.059 0.099 0.000 1.421 148 L HN 0.351 nan 8.230 nan 0.000 0.410 149 N N 1.131 119.870 118.700 0.065 0.000 2.407 149 N HA 0.724 5.464 4.740 0.000 0.000 0.277 149 N C -1.483 174.056 175.510 0.049 0.000 0.995 149 N CA -0.150 52.920 53.050 0.034 0.000 0.903 149 N CB 2.237 40.727 38.487 0.004 0.000 1.218 149 N HN 1.104 nan 8.380 nan 0.000 0.487 150 A N 3.669 126.511 122.820 0.036 0.000 2.276 150 A HA 0.453 4.773 4.320 0.000 0.000 0.316 150 A C -0.395 177.257 177.584 0.114 0.000 1.229 150 A CA -0.539 51.535 52.037 0.062 0.000 0.851 150 A CB 0.521 19.531 19.000 0.017 0.000 1.165 150 A HN 0.657 nan 8.150 nan 0.000 0.513 151 K N 1.930 122.445 120.400 0.191 0.000 2.307 151 K HA 0.424 4.744 4.320 0.000 0.000 0.263 151 K C -1.247 175.525 176.600 0.287 0.000 0.973 151 K CA -0.684 55.752 56.287 0.248 0.000 0.846 151 K CB 1.979 34.565 32.500 0.144 0.000 1.100 151 K HN 0.511 nan 8.250 nan 0.000 0.438 152 L N 5.715 127.138 121.223 0.334 0.000 2.261 152 L HA 0.310 4.650 4.340 0.000 0.000 0.289 152 L C -0.956 175.954 176.870 0.067 0.000 1.059 152 L CA -0.151 54.756 54.840 0.111 0.000 0.816 152 L CB 0.111 42.075 42.059 -0.158 0.000 1.191 152 L HN 0.500 nan 8.230 nan 0.000 0.431 153 L N 3.971 125.251 121.223 0.095 0.000 2.416 153 L HA 0.441 4.781 4.340 0.000 0.000 0.262 153 L C 0.079 177.077 176.870 0.212 0.000 1.093 153 L CA -0.830 54.080 54.840 0.116 0.000 0.801 153 L CB 0.866 42.973 42.059 0.081 0.000 1.191 153 L HN 0.533 nan 8.230 nan 0.000 0.459 154 H N 0.592 119.723 119.070 0.102 0.000 2.597 154 H HA 0.194 4.750 4.556 0.000 0.000 0.303 154 H C 0.298 175.588 175.328 -0.062 0.000 1.057 154 H CA -0.358 55.715 56.048 0.041 0.000 1.261 154 H CB 1.673 31.457 29.762 0.037 0.000 1.397 154 H HN 0.748 nan 8.280 nan 0.000 0.461 155 S N 2.843 118.283 115.700 -0.433 0.000 2.370 155 S HA -0.236 4.234 4.470 0.000 0.000 0.226 155 S C 2.251 176.728 174.600 -0.204 0.000 1.033 155 S CA 1.625 59.668 58.200 -0.260 0.000 1.011 155 S CB -0.103 62.943 63.200 -0.257 0.000 0.852 155 S HN 0.784 nan 8.310 nan 0.000 0.457 156 S N 2.888 118.408 115.700 -0.300 0.000 2.338 156 S HA -0.146 4.324 4.470 0.000 0.000 0.218 156 S C 1.418 176.026 174.600 0.013 0.000 1.032 156 S CA 1.273 59.409 58.200 -0.107 0.000 0.999 156 S CB -0.723 62.429 63.200 -0.080 0.000 0.905 156 S HN 0.488 nan 8.310 nan 0.000 0.439 157 D N 1.294 121.774 120.400 0.132 0.000 2.224 157 D HA -0.036 4.604 4.640 0.000 0.000 0.205 157 D C 0.135 176.471 176.300 0.060 0.000 0.965 157 D CA 0.644 54.702 54.000 0.097 0.000 0.852 157 D CB -0.474 40.389 40.800 0.105 0.000 0.947 157 D HN 0.597 nan 8.370 nan 0.000 0.494 158 Q N -0.093 119.743 119.800 0.060 0.000 2.447 158 Q HA -0.177 4.163 4.340 0.000 0.000 0.316 158 Q C -0.254 175.781 176.000 0.058 0.000 1.448 158 Q CA 0.342 56.171 55.803 0.043 0.000 0.804 158 Q CB -1.423 27.329 28.738 0.022 0.000 1.107 158 Q HN 0.230 nan 8.270 nan 0.000 0.373 159 R N 0.464 121.018 120.500 0.089 0.000 2.480 159 R HA 0.503 4.843 4.340 0.000 0.000 0.306 159 R C -0.500 175.847 176.300 0.077 0.000 0.958 159 R CA -0.685 55.457 56.100 0.069 0.000 0.861 159 R CB 1.489 31.826 30.300 0.061 0.000 1.171 159 R HN 0.102 nan 8.270 nan 0.000 0.445 160 V N 5.675 125.621 119.914 0.054 0.000 2.450 160 V HA -0.039 4.081 4.120 0.000 0.000 0.281 160 V C 1.439 177.555 176.094 0.036 0.000 1.019 160 V CA 0.141 62.475 62.300 0.057 0.000 1.062 160 V CB 1.072 32.929 31.823 0.056 0.000 0.979 160 V HN 0.716 nan 8.190 nan 0.000 0.477 161 V N 4.358 124.285 119.914 0.021 0.000 2.255 161 V HA 0.157 4.277 4.120 0.000 0.000 0.243 161 V C 0.972 177.053 176.094 -0.021 0.000 1.038 161 V CA 1.978 64.249 62.300 -0.049 0.000 1.008 161 V CB -0.308 31.406 31.823 -0.182 0.000 0.645 161 V HN 1.019 nan 8.190 nan 0.000 0.449 162 A N -1.721 121.128 122.820 0.048 0.000 2.581 162 A HA 0.745 5.065 4.320 0.000 0.000 0.290 162 A C -0.896 176.893 177.584 0.342 0.000 1.119 162 A CA -0.258 51.887 52.037 0.179 0.000 0.670 162 A CB 1.709 20.835 19.000 0.209 0.000 1.280 162 A HN 0.026 nan 8.150 nan 0.000 0.425 163 S N -0.573 115.312 115.700 0.310 0.000 2.547 163 S HA 0.783 5.253 4.470 0.000 0.000 0.281 163 S C -0.818 173.789 174.600 0.011 0.000 1.118 163 S CA -0.548 57.751 58.200 0.166 0.000 0.947 163 S CB 1.342 64.585 63.200 0.071 0.000 1.053 163 S HN 0.766 nan 8.310 nan 0.000 0.482 164 R N 1.735 122.059 120.500 -0.293 0.000 2.626 164 R HA 0.486 4.826 4.340 0.000 0.000 0.274 164 R C -1.468 174.489 176.300 -0.572 0.000 1.031 164 R CA -0.419 55.334 56.100 -0.578 0.000 0.898 164 R CB 1.838 31.473 30.300 -1.109 0.000 1.222 164 R HN 0.597 nan 8.270 nan 0.000 0.455 165 T N 3.800 118.044 114.554 -0.517 0.000 2.799 165 T HA 0.493 4.843 4.350 0.000 0.000 0.286 165 T C -0.943 173.448 174.700 -0.515 0.000 0.973 165 T CA -0.011 61.886 62.100 -0.339 0.000 1.035 165 T CB 0.304 69.064 68.868 -0.181 0.000 0.932 165 T HN 0.238 nan 8.240 nan 0.000 0.469 166 F N 1.577 121.437 119.950 -0.150 0.000 2.495 166 F HA 0.551 5.078 4.527 0.000 0.000 0.327 166 F C 0.661 176.416 175.800 -0.075 0.000 1.103 166 F CA -0.801 57.124 58.000 -0.124 0.000 0.949 166 F CB 2.176 41.093 39.000 -0.137 0.000 1.142 166 F HN 0.368 nan 8.300 nan 0.000 0.457 167 T N 2.561 117.172 114.554 0.096 0.000 2.921 167 T HA 0.686 5.036 4.350 0.000 0.000 0.297 167 T C -1.152 173.566 174.700 0.030 0.000 1.013 167 T CA -0.734 61.391 62.100 0.041 0.000 0.990 167 T CB 1.788 70.655 68.868 -0.001 0.000 1.023 167 T HN 0.294 nan 8.240 nan 0.000 0.447 168 V N 1.643 121.558 119.914 0.001 0.000 2.623 168 V HA 0.855 4.975 4.120 0.000 0.000 0.304 168 V C -0.602 175.446 176.094 -0.075 0.000 1.054 168 V CA -0.959 61.326 62.300 -0.025 0.000 0.882 168 V CB 1.775 33.585 31.823 -0.022 0.000 1.002 168 V HN 1.144 nan 8.190 nan 0.000 0.424 169 A N 5.068 127.838 122.820 -0.082 0.000 2.332 169 A HA 0.884 5.204 4.320 0.000 0.000 0.300 169 A C -0.587 176.919 177.584 -0.130 0.000 1.153 169 A CA -0.733 51.230 52.037 -0.123 0.000 0.764 169 A CB 1.097 20.039 19.000 -0.097 0.000 1.174 169 A HN 0.601 nan 8.150 nan 0.000 0.467 170 R N 3.490 123.880 120.500 -0.184 0.000 2.320 170 R HA 0.404 4.744 4.340 0.000 0.000 0.319 170 R C -3.018 173.174 176.300 -0.179 0.000 0.969 170 R CA -2.455 53.549 56.100 -0.160 0.000 0.857 170 R CB 1.430 31.639 30.300 -0.151 0.000 1.160 170 R HN 0.516 nan 8.270 nan 0.000 0.491 171 P HA -0.039 nan 4.420 nan 0.000 0.264 171 P C 0.107 177.327 177.300 -0.133 0.000 1.193 171 P CA 0.168 63.188 63.100 -0.134 0.000 0.763 171 P CB 0.839 32.484 31.700 -0.092 0.000 0.810 172 S N 1.794 117.402 115.700 -0.154 0.000 2.601 172 S HA 0.162 4.632 4.470 0.000 0.000 0.271 172 S C 1.568 176.114 174.600 -0.090 0.000 1.305 172 S CA -0.036 58.085 58.200 -0.131 0.000 1.022 172 S CB 0.255 63.362 63.200 -0.156 0.000 0.940 172 S HN 0.496 nan 8.310 nan 0.000 0.525 173 S N 2.171 117.830 115.700 -0.069 0.000 2.496 173 S HA 0.176 4.646 4.470 0.000 0.000 0.224 173 S C 0.692 175.271 174.600 -0.036 0.000 0.996 173 S CA 0.418 58.591 58.200 -0.045 0.000 0.927 173 S CB -0.256 62.924 63.200 -0.034 0.000 0.774 173 S HN 0.759 nan 8.310 nan 0.000 0.524 174 S N -1.332 114.341 115.700 -0.044 0.000 2.671 174 S HA 0.488 4.958 4.470 0.000 0.000 0.277 174 S C 0.311 174.893 174.600 -0.030 0.000 1.165 174 S CA -0.103 58.081 58.200 -0.026 0.000 0.822 174 S CB 1.033 64.222 63.200 -0.018 0.000 1.150 174 S HN 0.023 nan 8.310 nan 0.000 0.479 175 T N 1.381 115.940 114.554 0.009 0.000 3.067 175 T HA 0.167 4.517 4.350 0.000 0.000 0.261 175 T C -0.287 174.427 174.700 0.024 0.000 1.110 175 T CA 0.480 62.608 62.100 0.047 0.000 1.113 175 T CB -0.673 68.269 68.868 0.122 0.000 0.917 175 T HN 0.609 nan 8.240 nan 0.000 0.499 176 D N 1.408 121.800 120.400 -0.013 0.000 2.423 176 D HA 0.026 4.666 4.640 0.000 0.000 0.238 176 D C 1.622 177.830 176.300 -0.153 0.000 1.142 176 D CA 0.302 54.276 54.000 -0.043 0.000 0.884 176 D CB 1.087 41.875 40.800 -0.020 0.000 1.199 176 D HN 0.274 nan 8.370 nan 0.000 0.438 177 T N -0.897 113.522 114.554 -0.226 0.000 2.821 177 T HA -0.124 4.226 4.350 0.000 0.000 0.267 177 T C 1.817 176.203 174.700 -0.524 0.000 1.046 177 T CA 1.128 62.935 62.100 -0.487 0.000 1.139 177 T CB -0.211 68.345 68.868 -0.520 0.000 0.871 177 T HN 0.372 nan 8.240 nan 0.000 0.454 178 A N 1.719 124.398 122.820 -0.235 0.000 1.948 178 A HA 0.195 4.515 4.320 0.000 0.000 0.220 178 A C 2.780 180.261 177.584 -0.172 0.000 1.177 178 A CA 2.161 54.101 52.037 -0.162 0.000 0.636 178 A CB -1.367 17.712 19.000 0.131 0.000 0.815 178 A HN 0.873 nan 8.150 nan 0.000 0.449 179 A N -1.005 121.732 122.820 -0.138 0.000 1.970 179 A HA 0.176 4.496 4.320 0.000 0.000 0.216 179 A C 2.157 179.664 177.584 -0.128 0.000 1.170 179 A CA 1.321 53.298 52.037 -0.101 0.000 0.645 179 A CB -0.585 18.371 19.000 -0.073 0.000 0.816 179 A HN 0.340 nan 8.150 nan 0.000 0.447 180 V N -0.041 119.759 119.914 -0.191 0.000 2.358 180 V HA -0.216 3.904 4.120 0.000 0.000 0.246 180 V C 3.021 179.106 176.094 -0.014 0.000 1.047 180 V CA 1.841 64.045 62.300 -0.161 0.000 1.035 180 V CB -1.084 30.605 31.823 -0.224 0.000 0.658 180 V HN 0.575 nan 8.190 nan 0.000 0.452 181 A N -0.131 122.606 122.820 -0.137 0.000 1.969 181 A HA -0.043 4.277 4.320 0.000 0.000 0.218 181 A C 2.356 180.033 177.584 0.154 0.000 1.169 181 A CA 1.873 53.937 52.037 0.044 0.000 0.635 181 A CB -0.562 18.118 19.000 -0.534 0.000 0.810 181 A HN 0.556 nan 8.150 nan 0.000 0.445 182 A N -0.281 122.556 122.820 0.029 0.000 1.968 182 A HA 0.298 4.618 4.320 0.000 0.000 0.217 182 A C 2.434 180.037 177.584 0.033 0.000 1.169 182 A CA 1.571 53.636 52.037 0.046 0.000 0.638 182 A CB -0.817 18.190 19.000 0.012 0.000 0.812 182 A HN 0.948 nan 8.150 nan 0.000 0.446 183 A N -1.057 121.752 122.820 -0.019 0.000 1.933 183 A HA -0.018 4.302 4.320 0.000 0.000 0.218 183 A C 1.901 179.435 177.584 -0.084 0.000 1.175 183 A CA 1.453 53.433 52.037 -0.094 0.000 0.628 183 A CB -0.709 18.172 19.000 -0.198 0.000 0.814 183 A HN 0.440 nan 8.150 nan 0.000 0.444 184 F N -0.016 119.925 119.950 -0.015 0.000 2.186 184 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 184 F C 2.304 178.074 175.800 -0.050 0.000 1.090 184 F CA 1.628 59.604 58.000 -0.040 0.000 1.307 184 F CB -0.348 38.706 39.000 0.091 0.000 1.019 184 F HN 0.450 nan 8.300 nan 0.000 0.489 185 E N 0.116 120.433 120.200 0.194 0.000 2.070 185 E HA -0.305 4.045 4.350 0.000 0.000 0.197 185 E C 2.088 178.718 176.600 0.050 0.000 1.004 185 E CA 1.822 58.283 56.400 0.101 0.000 0.805 185 E CB -0.139 29.617 29.700 0.094 0.000 0.744 185 E HN 0.488 nan 8.360 nan 0.000 0.451 186 Q N 0.023 119.838 119.800 0.025 0.000 2.061 186 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 186 Q C 2.237 178.225 176.000 -0.019 0.000 0.984 186 Q CA 1.812 57.612 55.803 -0.006 0.000 0.846 186 Q CB -0.253 28.468 28.738 -0.028 0.000 0.902 186 Q HN 0.415 nan 8.270 nan 0.000 0.421 187 A N 0.626 123.420 122.820 -0.042 0.000 1.877 187 A HA -0.176 4.144 4.320 0.000 0.000 0.216 187 A C 2.077 179.647 177.584 -0.023 0.000 1.186 187 A CA 1.130 53.129 52.037 -0.063 0.000 0.620 187 A CB -0.783 18.127 19.000 -0.151 0.000 0.822 187 A HN 0.344 nan 8.150 nan 0.000 0.443 188 L N -0.556 120.677 121.223 0.017 0.000 2.079 188 L HA -0.191 4.149 4.340 0.000 0.000 0.210 188 L C 2.797 179.666 176.870 -0.002 0.000 1.081 188 L CA 1.880 56.737 54.840 0.027 0.000 0.752 188 L CB -0.518 41.570 42.059 0.049 0.000 0.896 188 L HN 0.422 nan 8.230 nan 0.000 0.433 189 T N -1.581 112.973 114.554 0.000 0.000 2.737 189 T HA -0.256 4.094 4.350 0.000 0.000 0.265 189 T C 1.764 176.461 174.700 -0.006 0.000 1.038 189 T CA 1.205 63.303 62.100 -0.003 0.000 1.144 189 T CB -0.128 68.742 68.868 0.004 0.000 0.866 189 T HN 0.342 nan 8.240 nan 0.000 0.434 190 Q N 0.148 119.944 119.800 -0.006 0.000 2.020 190 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 190 Q C 2.465 178.455 176.000 -0.017 0.000 0.982 190 Q CA 1.351 57.154 55.803 0.000 0.000 0.838 190 Q CB -0.406 28.331 28.738 -0.000 0.000 0.899 190 Q HN 0.327 nan 8.270 nan 0.000 0.423 191 V N 0.267 120.158 119.914 -0.038 0.000 2.490 191 V HA -0.230 3.890 4.120 0.000 0.000 0.250 191 V C 1.864 177.855 176.094 -0.172 0.000 1.061 191 V CA 2.284 64.528 62.300 -0.093 0.000 1.064 191 V CB -0.399 31.387 31.823 -0.062 0.000 0.670 191 V HN 0.525 nan 8.190 nan 0.000 0.461 192 T N -0.640 113.845 114.554 -0.116 0.000 2.812 192 T HA -0.143 4.207 4.350 0.000 0.000 0.264 192 T C 1.832 176.438 174.700 -0.156 0.000 1.042 192 T CA 1.912 63.919 62.100 -0.154 0.000 1.140 192 T CB -0.422 68.379 68.868 -0.113 0.000 0.870 192 T HN 0.585 nan 8.240 nan 0.000 0.445 193 T N 2.368 116.896 114.554 -0.044 0.000 2.699 193 T HA -0.136 4.214 4.350 0.000 0.000 0.268 193 T C 1.911 176.653 174.700 0.071 0.000 1.036 193 T CA 1.366 63.518 62.100 0.086 0.000 1.147 193 T CB -0.300 68.647 68.868 0.132 0.000 0.862 193 T HN 0.547 nan 8.240 nan 0.000 0.446 194 E N 0.519 120.711 120.200 -0.013 0.000 2.107 194 E HA 0.038 4.388 4.350 0.000 0.000 0.191 194 E C 2.256 178.756 176.600 -0.166 0.000 0.982 194 E CA 0.575 56.977 56.400 0.004 0.000 0.809 194 E CB -0.214 29.520 29.700 0.057 0.000 0.756 194 E HN 0.382 nan 8.360 nan 0.000 0.459 195 L N 0.539 121.506 121.223 -0.427 0.000 2.093 195 L HA -0.159 4.181 4.340 0.000 0.000 0.208 195 L C 2.337 179.133 176.870 -0.123 0.000 1.085 195 L CA 0.642 55.231 54.840 -0.417 0.000 0.755 195 L CB -0.089 41.715 42.059 -0.426 0.000 0.904 195 L HN 0.069 nan 8.230 nan 0.000 0.435 196 V N -0.423 119.281 119.914 -0.349 0.000 2.283 196 V HA -0.140 3.980 4.120 0.000 0.000 0.243 196 V C 2.600 178.336 176.094 -0.595 0.000 1.039 196 V CA 1.835 63.778 62.300 -0.595 0.000 1.016 196 V CB -1.085 30.159 31.823 -0.966 0.000 0.650 196 V HN 0.536 nan 8.190 nan 0.000 0.449 197 G N -1.069 107.190 108.800 -0.902 0.000 2.513 197 G HA2 -0.374 3.586 3.960 0.000 0.000 0.219 197 G HA3 -0.374 3.586 3.960 0.000 0.000 0.219 197 G C 1.395 176.172 174.900 -0.204 0.000 1.160 197 G CA 1.181 45.758 45.100 -0.871 0.000 0.767 197 G HN 0.643 nan 8.290 nan 0.000 0.571 198 W N 1.755 122.979 121.300 -0.126 0.000 2.358 198 W HA -0.078 4.582 4.660 -0.000 0.000 0.303 198 W C 2.665 179.193 176.519 0.015 0.000 1.208 198 W CA 2.303 59.669 57.345 0.035 0.000 1.274 198 W CB -0.346 29.248 29.460 0.224 0.000 1.138 198 W HN 0.142 nan 8.180 nan 0.000 0.515 199 T N 1.453 116.046 114.554 0.065 0.000 2.857 199 T HA -0.145 4.205 4.350 0.000 0.000 0.266 199 T C 1.921 176.586 174.700 -0.059 0.000 1.048 199 T CA 1.569 63.612 62.100 -0.096 0.000 1.139 199 T CB -0.524 68.511 68.868 0.278 0.000 0.874 199 T HN 0.116 nan 8.240 nan 0.000 0.455 200 L N 0.334 121.563 121.223 0.010 0.000 1.948 200 L HA -0.058 4.282 4.340 0.000 0.000 0.212 200 L C 2.496 179.393 176.870 0.045 0.000 1.074 200 L CA 1.435 56.311 54.840 0.060 0.000 0.753 200 L CB -0.665 41.326 42.059 -0.114 0.000 0.888 200 L HN 0.179 nan 8.230 nan 0.000 0.432 201 I N -0.351 120.184 120.570 -0.058 0.000 2.181 201 I HA -0.373 3.797 4.170 0.000 0.000 0.247 201 I C 2.476 178.504 176.117 -0.149 0.000 1.081 201 I CA 1.932 63.206 61.300 -0.043 0.000 1.340 201 I CB -0.395 37.599 38.000 -0.010 0.000 1.036 201 I HN 0.339 nan 8.210 nan 0.000 0.417 202 T N -0.403 113.935 114.554 -0.361 0.000 2.851 202 T HA -0.018 4.332 4.350 0.000 0.000 0.262 202 T C 1.886 176.253 174.700 -0.556 0.000 1.043 202 T CA 1.143 62.923 62.100 -0.535 0.000 1.140 202 T CB -0.568 67.683 68.868 -1.027 0.000 0.872 202 T HN 0.555 nan 8.240 nan 0.000 0.446 203 G N 1.042 109.449 108.800 -0.655 0.000 2.422 203 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 203 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 203 G C 1.589 176.153 174.900 -0.560 0.000 1.146 203 G CA 0.914 45.331 45.100 -1.139 0.000 0.769 203 G HN 0.351 nan 8.290 nan 0.000 0.547 204 Q N 0.571 120.415 119.800 0.073 0.000 2.020 204 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 204 Q C 2.602 178.636 176.000 0.056 0.000 0.982 204 Q CA 1.896 57.868 55.803 0.281 0.000 0.838 204 Q CB -0.594 28.303 28.738 0.265 0.000 0.899 204 Q HN 0.607 nan 8.270 nan 0.000 0.423 205 Q N -0.345 119.433 119.800 -0.036 0.000 2.226 205 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 205 Q C 1.448 177.395 176.000 -0.088 0.000 0.975 205 Q CA 1.387 57.158 55.803 -0.052 0.000 0.866 205 Q CB -0.074 28.625 28.738 -0.065 0.000 0.915 205 Q HN 0.503 nan 8.270 nan 0.000 0.440 206 D N -0.175 120.122 120.400 -0.172 0.000 2.123 206 D HA -0.100 4.540 4.640 0.000 0.000 0.200 206 D C 1.570 177.832 176.300 -0.064 0.000 0.976 206 D CA 1.269 55.176 54.000 -0.156 0.000 0.831 206 D CB 0.079 40.721 40.800 -0.263 0.000 0.974 206 D HN 0.166 nan 8.370 nan 0.000 0.469 207 S N -1.007 114.682 115.700 -0.019 0.000 2.710 207 S HA 0.065 4.535 4.470 0.000 0.000 0.224 207 S C 0.800 175.440 174.600 0.067 0.000 0.948 207 S CA -0.257 57.982 58.200 0.065 0.000 0.949 207 S CB -0.102 63.177 63.200 0.133 0.000 0.778 207 S HN 0.251 nan 8.310 nan 0.000 0.498 208 Q N 1.928 121.749 119.800 0.035 0.000 2.268 208 Q HA 0.253 4.593 4.340 0.000 0.000 0.289 208 Q C 0.089 176.093 176.000 0.006 0.000 0.893 208 Q CA -0.181 55.641 55.803 0.032 0.000 1.057 208 Q CB 0.653 29.413 28.738 0.036 0.000 1.173 208 Q HN 0.775 nan 8.270 nan 0.000 0.449 209 T N 0.000 114.549 114.554 -0.008 0.000 3.816 209 T HA 0.000 4.350 4.350 0.000 0.000 0.228 209 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 209 T CB 0.000 68.844 68.868 -0.041 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658