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 2hq4_1_A DATA FIRST_RESID -8 DATA SEQUENCE DLYFQGGSGM QcEEKLEVFE NGFKDEKFNV EVKFYGNDAR KVLLAMIYEL DATA SEQUENCE YLPEYGREYV YPFEcAKEFW NIYLEGEEIQ DXXXQLKPIK FTSEQVIKKL DATA SEQUENCE QEEIKKIKPP LEIKIEEAKI YKTKEGYLAV GNYFILDPRG RLFIFNKPSI DATA SEQUENCE ANKILKYIWK W 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 -8 D HA 0.000 nan 4.640 nan 0.000 0.175 -8 D C 0.000 176.365 176.300 0.108 0.000 2.045 -8 D CA 0.000 54.078 54.000 0.129 0.000 0.868 -8 D CB 0.000 40.877 40.800 0.129 0.000 0.688 -7 L N 0.827 122.134 121.223 0.140 0.000 2.358 -7 L HA 0.525 4.865 4.340 -0.001 0.000 0.268 -7 L C -0.387 176.430 176.870 -0.088 0.000 1.032 -7 L CA -1.095 53.735 54.840 -0.016 0.000 0.805 -7 L CB 0.717 42.693 42.059 -0.138 0.000 1.253 -7 L HN 0.457 nan 8.230 nan 0.000 0.452 -6 Y N 1.059 121.181 120.300 -0.297 0.000 2.377 -6 Y HA 0.361 4.910 4.550 -0.001 0.000 0.330 -6 Y C -1.076 174.455 175.900 -0.615 0.000 1.108 -6 Y CA -0.147 57.783 58.100 -0.282 0.000 1.308 -6 Y CB 0.280 38.622 38.460 -0.196 0.000 1.216 -6 Y HN 0.174 nan 8.280 nan 0.000 0.518 -5 F N 4.296 123.620 119.950 -1.043 0.000 2.529 -5 F HA 0.292 4.818 4.527 -0.001 0.000 0.320 -5 F C -0.255 174.827 175.800 -1.195 0.000 1.118 -5 F CA -1.000 56.326 58.000 -1.124 0.000 0.915 -5 F CB 1.739 40.010 39.000 -1.215 0.000 1.161 -5 F HN 0.375 nan 8.300 nan 0.000 0.445 -4 Q N 2.203 121.636 119.800 -0.611 0.000 2.323 -4 Q HA 0.228 4.568 4.340 -0.001 0.000 0.257 -4 Q C 1.244 177.309 176.000 0.107 0.000 1.022 -4 Q CA 0.201 55.908 55.803 -0.160 0.000 0.919 -4 Q CB 1.364 30.172 28.738 0.117 0.000 1.220 -4 Q HN 1.024 nan 8.270 nan 0.000 0.427 -3 G N 3.795 112.655 108.800 0.101 0.000 2.624 -3 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.221 -3 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.221 -3 G C 1.028 176.040 174.900 0.187 0.000 1.169 -3 G CA 0.831 46.033 45.100 0.171 0.000 0.771 -3 G HN 0.819 nan 8.290 nan 0.000 0.598 -2 G N 0.097 108.991 108.800 0.157 0.000 2.501 -2 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.220 -2 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.220 -2 G C 1.830 176.827 174.900 0.162 0.000 1.114 -2 G CA 1.702 46.883 45.100 0.135 0.000 0.757 -2 G HN 0.913 nan 8.290 nan 0.000 0.559 -1 S N -0.893 114.959 115.700 0.253 0.000 2.554 -1 S HA 0.504 4.973 4.470 -0.001 0.000 0.226 -1 S C 0.968 175.739 174.600 0.285 0.000 0.980 -1 S CA 0.075 58.457 58.200 0.302 0.000 0.939 -1 S CB 0.853 64.268 63.200 0.358 0.000 0.832 -1 S HN 0.444 nan 8.310 nan 0.000 0.486 0 G N 1.196 110.002 108.800 0.010 0.000 2.537 0 G HA2 0.703 4.663 3.960 -0.001 0.000 0.323 0 G HA3 0.703 4.663 3.960 -0.001 0.000 0.323 0 G C -1.152 173.349 174.900 -0.664 0.000 1.207 0 G CA -1.007 43.682 45.100 -0.684 0.000 0.976 0 G HN 0.299 nan 8.290 nan 0.000 0.487 1 M N 0.210 119.189 119.600 -1.035 0.000 2.326 1 M HA 0.483 4.962 4.480 -0.001 0.000 0.306 1 M C -0.506 175.411 176.300 -0.638 0.000 1.054 1 M CA -0.826 53.989 55.300 -0.808 0.000 0.922 1 M CB 2.252 34.148 32.600 -1.174 0.000 1.632 1 M HN 0.420 nan 8.290 nan 0.000 0.436 2 Q N 2.776 122.341 119.800 -0.392 0.000 2.293 2 Q HA 0.286 4.626 4.340 -0.001 0.000 0.263 2 Q C -0.504 175.344 176.000 -0.253 0.000 1.002 2 Q CA 0.488 56.120 55.803 -0.285 0.000 0.910 2 Q CB 0.684 29.319 28.738 -0.173 0.000 1.185 2 Q HN 0.949 nan 8.270 nan 0.000 0.401 3 c N 3.678 122.120 118.600 -0.264 0.000 3.392 3 c HA 0.434 5.003 4.570 -0.001 0.000 0.301 3 c C 0.240 174.260 174.090 -0.117 0.000 1.354 3 c CA -0.230 55.961 56.329 -0.231 0.000 1.732 3 c CB -0.048 42.227 42.510 -0.391 0.000 2.269 3 c HN 0.797 nan 8.230 nan 0.000 0.673 4 E N -0.371 119.746 120.200 -0.138 0.000 2.425 4 E HA 0.092 4.441 4.350 -0.001 0.000 0.272 4 E C 0.072 176.632 176.600 -0.067 0.000 1.061 4 E CA -0.386 55.946 56.400 -0.113 0.000 0.877 4 E CB 0.586 30.096 29.700 -0.316 0.000 1.590 4 E HN 0.114 nan 8.360 nan 0.000 0.462 5 E N 0.559 120.740 120.200 -0.030 0.000 2.070 5 E HA -0.189 4.161 4.350 -0.001 0.000 0.197 5 E C 0.385 176.975 176.600 -0.016 0.000 1.004 5 E CA 1.566 57.953 56.400 -0.022 0.000 0.805 5 E CB 0.205 29.901 29.700 -0.008 0.000 0.744 5 E HN 0.139 nan 8.360 nan 0.000 0.451 6 K N -0.191 120.217 120.400 0.013 0.000 2.592 6 K HA 0.175 4.494 4.320 -0.001 0.000 0.203 6 K C -0.811 175.819 176.600 0.051 0.000 1.070 6 K CA -0.344 55.955 56.287 0.020 0.000 1.062 6 K CB 0.925 33.435 32.500 0.016 0.000 0.814 6 K HN 0.001 nan 8.250 nan 0.000 0.502 7 L N 1.678 122.909 121.223 0.014 0.000 2.305 7 L HA 0.338 4.677 4.340 -0.001 0.000 0.284 7 L C -1.113 175.678 176.870 -0.131 0.000 1.013 7 L CA -0.088 54.750 54.840 -0.004 0.000 0.819 7 L CB 1.050 43.077 42.059 -0.054 0.000 1.227 7 L HN 0.027 nan 8.230 nan 0.000 0.417 8 E N 4.085 124.198 120.200 -0.145 0.000 2.222 8 E HA 0.593 4.942 4.350 -0.001 0.000 0.267 8 E C -1.316 175.003 176.600 -0.468 0.000 0.884 8 E CA -0.926 55.235 56.400 -0.398 0.000 0.764 8 E CB 2.645 32.086 29.700 -0.432 0.000 1.169 8 E HN 0.380 nan 8.360 nan 0.000 0.413 9 V N 3.576 123.036 119.914 -0.757 0.000 2.581 9 V HA 0.505 4.624 4.120 -0.001 0.000 0.303 9 V C -0.776 174.830 176.094 -0.812 0.000 1.041 9 V CA -0.529 61.426 62.300 -0.575 0.000 0.907 9 V CB 0.694 32.049 31.823 -0.779 0.000 0.994 9 V HN 0.552 nan 8.190 nan 0.000 0.442 10 F N 0.531 120.609 119.950 0.214 0.000 2.679 10 F HA 0.513 5.039 4.527 -0.001 0.000 0.341 10 F C 1.385 177.625 175.800 0.734 0.000 1.095 10 F CA -0.783 57.446 58.000 0.382 0.000 1.004 10 F CB 0.996 40.223 39.000 0.378 0.000 1.388 10 F HN 0.345 nan 8.300 nan 0.000 0.505 11 E N 0.863 121.515 120.200 0.753 0.000 2.110 11 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 11 E C 0.688 177.524 176.600 0.394 0.000 0.988 11 E CA 1.380 58.125 56.400 0.575 0.000 0.804 11 E CB -0.306 29.558 29.700 0.272 0.000 0.745 11 E HN 0.567 nan 8.360 nan 0.000 0.458 12 N N -0.631 118.188 118.700 0.198 0.000 2.451 12 N HA 0.208 4.948 4.740 -0.001 0.000 0.271 12 N C 0.080 175.568 175.510 -0.036 0.000 1.410 12 N CA 0.262 53.091 53.050 -0.367 0.000 0.884 12 N CB 0.932 38.815 38.487 -1.007 0.000 1.332 12 N HN 0.034 nan 8.380 nan 0.000 0.498 13 G N -0.108 109.027 108.800 0.558 0.000 2.342 13 G HA2 0.491 4.451 3.960 -0.001 0.000 0.297 13 G HA3 0.491 4.451 3.960 -0.001 0.000 0.297 13 G C -2.102 173.346 174.900 0.913 0.000 1.313 13 G CA -0.925 44.579 45.100 0.673 0.000 0.830 13 G HN 0.267 nan 8.290 nan 0.000 0.506 14 F N -1.205 119.130 119.950 0.641 0.000 2.631 14 F HA 0.887 5.413 4.527 -0.001 0.000 0.308 14 F C -0.953 174.889 175.800 0.069 0.000 1.097 14 F CA -1.298 56.928 58.000 0.376 0.000 0.952 14 F CB 2.444 41.606 39.000 0.271 0.000 1.307 14 F HN 0.555 nan 8.300 nan 0.000 0.450 15 K N 2.288 122.717 120.400 0.049 0.000 2.502 15 K HA 0.257 4.577 4.320 -0.001 0.000 0.254 15 K C -2.048 174.639 176.600 0.144 0.000 0.947 15 K CA -0.487 55.674 56.287 -0.210 0.000 0.834 15 K CB 1.309 33.394 32.500 -0.693 0.000 1.112 15 K HN 0.860 nan 8.250 nan 0.000 0.427 16 D N 4.185 124.745 120.400 0.267 0.000 2.440 16 D HA 0.121 4.761 4.640 -0.001 0.000 0.239 16 D C -0.050 176.369 176.300 0.197 0.000 1.084 16 D CA -0.148 54.035 54.000 0.305 0.000 0.843 16 D CB 1.467 42.578 40.800 0.520 0.000 1.097 16 D HN 0.637 nan 8.370 nan 0.000 0.531 17 E N 2.378 122.645 120.200 0.111 0.000 2.478 17 E HA -0.056 4.293 4.350 -0.001 0.000 0.194 17 E C 1.449 178.051 176.600 0.003 0.000 1.045 17 E CA 0.138 56.573 56.400 0.060 0.000 0.868 17 E CB 0.813 30.534 29.700 0.035 0.000 0.885 17 E HN 0.401 nan 8.360 nan 0.000 0.505 18 K N 0.606 120.976 120.400 -0.050 0.000 2.007 18 K HA -0.070 4.250 4.320 -0.001 0.000 0.206 18 K C 1.126 177.507 176.600 -0.364 0.000 1.047 18 K CA 1.084 57.201 56.287 -0.282 0.000 0.937 18 K CB 0.069 32.270 32.500 -0.498 0.000 0.718 18 K HN 0.002 nan 8.250 nan 0.000 0.438 19 F N 1.019 121.005 119.950 0.060 0.000 2.765 19 F HA 0.180 4.707 4.527 0.000 0.000 0.302 19 F C 0.294 176.139 175.800 0.075 0.000 1.111 19 F CA -0.058 57.968 58.000 0.043 0.000 1.359 19 F CB -0.441 38.568 39.000 0.014 0.000 1.097 19 F HN 0.170 nan 8.300 nan 0.000 0.577 20 N N 1.004 119.826 118.700 0.204 0.000 2.714 20 N HA -0.190 4.549 4.740 -0.001 0.000 0.253 20 N C -1.495 174.139 175.510 0.207 0.000 1.024 20 N CA 0.261 53.414 53.050 0.172 0.000 0.726 20 N CB -1.128 37.437 38.487 0.130 0.000 0.908 20 N HN -0.002 nan 8.380 nan 0.000 0.542 21 V N 0.984 121.051 119.914 0.254 0.000 2.444 21 V HA 0.485 4.604 4.120 -0.001 0.000 0.294 21 V C 0.020 176.213 176.094 0.165 0.000 1.022 21 V CA -0.586 61.855 62.300 0.237 0.000 0.850 21 V CB 1.850 33.868 31.823 0.326 0.000 0.992 21 V HN 0.273 nan 8.190 nan 0.000 0.426 22 E N 3.182 123.460 120.200 0.131 0.000 2.275 22 E HA 0.721 5.070 4.350 -0.001 0.000 0.270 22 E C -1.598 175.117 176.600 0.191 0.000 0.882 22 E CA -0.573 55.922 56.400 0.158 0.000 0.758 22 E CB 3.141 33.058 29.700 0.362 0.000 1.195 22 E HN 0.405 nan 8.360 nan 0.000 0.419 23 V N 2.744 122.723 119.914 0.107 0.000 2.851 23 V HA 0.516 4.635 4.120 -0.001 0.000 0.307 23 V C -1.732 174.543 176.094 0.301 0.000 1.129 23 V CA -0.458 61.969 62.300 0.211 0.000 0.932 23 V CB 1.992 33.872 31.823 0.094 0.000 1.024 23 V HN 0.594 nan 8.190 nan 0.000 0.426 24 K N 5.246 125.824 120.400 0.295 0.000 2.435 24 K HA 0.725 5.044 4.320 -0.001 0.000 0.251 24 K C -1.553 175.089 176.600 0.071 0.000 0.954 24 K CA -0.508 55.850 56.287 0.119 0.000 0.820 24 K CB 2.594 35.074 32.500 -0.033 0.000 1.292 24 K HN 0.639 nan 8.250 nan 0.000 0.436 25 F N -0.737 118.990 119.950 -0.372 0.000 2.577 25 F HA 0.669 5.195 4.527 -0.000 0.000 0.318 25 F C -1.419 173.819 175.800 -0.937 0.000 1.065 25 F CA -0.964 56.720 58.000 -0.526 0.000 0.929 25 F CB 0.968 39.622 39.000 -0.577 0.000 1.237 25 F HN 0.350 nan 8.300 nan 0.000 0.468 26 Y N 0.950 121.220 120.300 -0.050 0.000 2.545 26 Y HA 0.715 5.264 4.550 -0.001 0.000 0.348 26 Y C 0.649 176.561 175.900 0.019 0.000 1.002 26 Y CA -0.421 57.631 58.100 -0.081 0.000 1.039 26 Y CB 2.026 40.432 38.460 -0.091 0.000 1.271 26 Y HN 1.174 nan 8.280 nan 0.000 0.467 27 G N 1.780 110.662 108.800 0.137 0.000 2.578 27 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.232 27 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.232 27 G C -0.745 174.208 174.900 0.088 0.000 1.176 27 G CA -0.523 44.633 45.100 0.093 0.000 0.968 27 G HN 0.723 nan 8.290 nan 0.000 0.583 28 N N 1.338 120.063 118.700 0.042 0.000 2.444 28 N HA 0.396 5.136 4.740 -0.001 0.000 0.255 28 N C -0.348 175.138 175.510 -0.039 0.000 1.255 28 N CA 0.078 53.134 53.050 0.011 0.000 0.933 28 N CB 0.495 38.976 38.487 -0.010 0.000 1.143 28 N HN 0.672 nan 8.380 nan 0.000 0.453 29 D N 0.262 120.613 120.400 -0.081 0.000 2.487 29 D HA 0.083 4.722 4.640 -0.001 0.000 0.243 29 D C -0.489 175.460 176.300 -0.584 0.000 1.154 29 D CA 0.162 54.014 54.000 -0.247 0.000 0.876 29 D CB 0.581 41.288 40.800 -0.155 0.000 1.161 29 D HN 0.560 nan 8.370 nan 0.000 0.478 30 A N 4.499 126.480 122.820 -1.398 0.000 2.606 30 A HA 0.159 4.478 4.320 -0.001 0.000 0.290 30 A C 1.783 178.839 177.584 -0.880 0.000 1.174 30 A CA -0.321 51.091 52.037 -1.042 0.000 0.958 30 A CB 0.156 18.495 19.000 -1.103 0.000 1.194 30 A HN 0.589 nan 8.150 nan 0.000 0.526 31 R N 0.575 120.550 120.500 -0.875 0.000 2.105 31 R HA -0.111 4.228 4.340 -0.001 0.000 0.239 31 R C 1.623 177.654 176.300 -0.449 0.000 1.135 31 R CA 1.742 57.375 56.100 -0.778 0.000 0.967 31 R CB -0.108 29.598 30.300 -0.989 0.000 0.861 31 R HN 0.445 nan 8.270 nan 0.000 0.442 32 K N 0.019 120.189 120.400 -0.384 0.000 2.148 32 K HA -0.058 4.261 4.320 -0.001 0.000 0.204 32 K C 1.983 178.341 176.600 -0.402 0.000 1.050 32 K CA 1.036 57.035 56.287 -0.481 0.000 0.942 32 K CB 0.068 32.116 32.500 -0.754 0.000 0.724 32 K HN 0.014 nan 8.250 nan 0.000 0.446 33 V N 1.492 121.354 119.914 -0.087 0.000 2.343 33 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 33 V C 2.114 178.285 176.094 0.128 0.000 1.051 33 V CA 1.482 63.861 62.300 0.132 0.000 1.036 33 V CB -0.372 31.620 31.823 0.281 0.000 0.654 33 V HN 0.179 nan 8.190 nan 0.000 0.451 34 L N -0.821 120.513 121.223 0.184 0.000 2.056 34 L HA -0.114 4.225 4.340 -0.001 0.000 0.207 34 L C 2.235 179.309 176.870 0.340 0.000 1.078 34 L CA 1.676 56.791 54.840 0.458 0.000 0.749 34 L CB -0.796 41.634 42.059 0.620 0.000 0.901 34 L HN 0.229 nan 8.230 nan 0.000 0.433 35 L N -1.149 120.209 121.223 0.225 0.000 2.042 35 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 35 L C 2.653 179.570 176.870 0.078 0.000 1.076 35 L CA 1.326 56.282 54.840 0.193 0.000 0.749 35 L CB -0.814 41.299 42.059 0.090 0.000 0.893 35 L HN 0.293 nan 8.230 nan 0.000 0.432 36 A N -0.315 122.375 122.820 -0.217 0.000 1.933 36 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 36 A C 2.287 179.677 177.584 -0.323 0.000 1.175 36 A CA 1.712 53.439 52.037 -0.518 0.000 0.628 36 A CB -0.465 17.885 19.000 -1.083 0.000 0.814 36 A HN 0.349 nan 8.150 nan 0.000 0.444 37 M N -0.791 118.771 119.600 -0.063 0.000 2.117 37 M HA -0.105 4.375 4.480 -0.001 0.000 0.262 37 M C 2.060 178.402 176.300 0.070 0.000 1.065 37 M CA 1.532 56.936 55.300 0.173 0.000 1.114 37 M CB -0.514 32.341 32.600 0.425 0.000 1.361 37 M HN 0.394 nan 8.290 nan 0.000 0.408 38 I N -1.181 119.357 120.570 -0.054 0.000 2.179 38 I HA -0.312 3.857 4.170 -0.001 0.000 0.242 38 I C 2.458 178.609 176.117 0.057 0.000 1.088 38 I CA 1.470 62.705 61.300 -0.108 0.000 1.357 38 I CB -0.494 37.369 38.000 -0.228 0.000 1.051 38 I HN 0.196 nan 8.210 nan 0.000 0.409 39 Y N 1.626 121.842 120.300 -0.140 0.000 2.081 39 Y HA -0.380 4.168 4.550 -0.003 0.000 0.280 39 Y C 2.650 178.442 175.900 -0.179 0.000 1.163 39 Y CA 2.384 60.292 58.100 -0.320 0.000 1.135 39 Y CB -0.238 37.759 38.460 -0.772 0.000 0.970 39 Y HN 0.205 nan 8.280 nan 0.000 0.498 40 E N -0.098 120.129 120.200 0.045 0.000 2.110 40 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 40 E C 2.154 178.661 176.600 -0.155 0.000 0.988 40 E CA 1.371 57.777 56.400 0.011 0.000 0.804 40 E CB -0.334 29.468 29.700 0.170 0.000 0.745 40 E HN 0.608 nan 8.360 nan 0.000 0.458 41 L N -0.380 120.724 121.223 -0.198 0.000 2.083 41 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 41 L C 1.684 178.151 176.870 -0.672 0.000 1.083 41 L CA 1.158 55.674 54.840 -0.540 0.000 0.752 41 L CB -0.177 41.597 42.059 -0.475 0.000 0.899 41 L HN 0.273 nan 8.230 nan 0.000 0.433 42 Y N -2.176 118.036 120.300 -0.148 0.000 2.444 42 Y HA 0.012 4.562 4.550 -0.001 0.000 0.249 42 Y C 1.783 177.677 175.900 -0.010 0.000 1.134 42 Y CA -0.371 57.746 58.100 0.028 0.000 1.261 42 Y CB 0.243 38.744 38.460 0.068 0.000 1.143 42 Y HN -0.021 nan 8.280 nan 0.000 0.523 43 L N 1.922 123.052 121.223 -0.155 0.000 2.021 43 L HA -0.157 4.182 4.340 -0.001 0.000 0.215 43 L C -0.873 175.957 176.870 -0.068 0.000 1.074 43 L CA 2.265 56.964 54.840 -0.236 0.000 0.760 43 L CB -1.524 40.325 42.059 -0.349 0.000 0.889 43 L HN 0.002 nan 8.230 nan 0.000 0.433 44 P HA -0.155 nan 4.420 nan 0.000 0.216 44 P C 1.253 178.563 177.300 0.017 0.000 1.150 44 P CA 1.617 64.703 63.100 -0.023 0.000 0.837 44 P CB 0.006 31.682 31.700 -0.039 0.000 0.786 45 E N -2.361 117.881 120.200 0.071 0.000 2.158 45 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 45 E C 1.372 177.921 176.600 -0.085 0.000 0.982 45 E CA 0.860 57.267 56.400 0.012 0.000 0.823 45 E CB -0.277 29.456 29.700 0.054 0.000 0.766 45 E HN 0.390 nan 8.360 nan 0.000 0.468 46 Y N -0.163 120.158 120.300 0.034 0.000 2.507 46 Y HA 0.216 4.764 4.550 -0.002 0.000 0.263 46 Y C 1.201 177.105 175.900 0.006 0.000 1.093 46 Y CA 0.358 58.478 58.100 0.033 0.000 1.285 46 Y CB 0.916 39.397 38.460 0.036 0.000 1.115 46 Y HN 0.036 nan 8.280 nan 0.000 0.533 47 G N 1.289 110.146 108.800 0.096 0.000 2.855 47 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.352 47 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.352 47 G C 0.531 175.443 174.900 0.020 0.000 1.415 47 G CA 0.023 45.152 45.100 0.048 0.000 0.871 47 G HN 0.513 nan 8.290 nan 0.000 0.543 48 R N 0.012 120.532 120.500 0.032 0.000 2.334 48 R HA 0.287 4.627 4.340 -0.001 0.000 0.216 48 R C 1.906 178.287 176.300 0.135 0.000 0.905 48 R CA 1.203 57.334 56.100 0.052 0.000 1.064 48 R CB -0.085 30.281 30.300 0.110 0.000 1.046 48 R HN 0.755 nan 8.270 nan 0.000 0.508 49 E N 1.253 121.533 120.200 0.134 0.000 2.019 49 E HA -0.288 4.061 4.350 -0.001 0.000 0.208 49 E C -0.298 176.450 176.600 0.247 0.000 1.030 49 E CA 1.306 57.814 56.400 0.180 0.000 0.856 49 E CB -0.266 29.528 29.700 0.156 0.000 0.781 49 E HN 0.450 nan 8.360 nan 0.000 0.471 50 Y N -0.211 120.165 120.300 0.126 0.000 2.322 50 Y HA 0.435 4.984 4.550 -0.002 0.000 0.324 50 Y C -1.633 174.317 175.900 0.084 0.000 1.027 50 Y CA -1.147 57.026 58.100 0.122 0.000 1.179 50 Y CB 1.955 40.491 38.460 0.128 0.000 1.136 50 Y HN -0.002 nan 8.280 nan 0.000 0.449 51 V N 8.721 128.458 119.914 -0.295 0.000 2.277 51 V HA 0.027 4.146 4.120 -0.001 0.000 0.269 51 V C 0.830 176.488 176.094 -0.726 0.000 1.036 51 V CA -0.369 61.618 62.300 -0.521 0.000 0.821 51 V CB 0.082 31.661 31.823 -0.407 0.000 1.052 51 V HN 0.960 nan 8.190 nan 0.000 0.462 52 Y N 8.325 128.005 120.300 -1.033 0.000 2.030 52 Y HA -0.216 4.333 4.550 -0.002 0.000 0.272 52 Y C -0.324 175.268 175.900 -0.512 0.000 1.185 52 Y CA 2.823 60.557 58.100 -0.610 0.000 1.120 52 Y CB -0.795 37.558 38.460 -0.178 0.000 0.955 52 Y HN 0.512 nan 8.280 nan 0.000 0.495 53 P HA -0.247 nan 4.420 nan 0.000 0.216 53 P C 1.686 178.730 177.300 -0.426 0.000 1.150 53 P CA 1.824 64.639 63.100 -0.476 0.000 0.837 53 P CB -0.612 30.718 31.700 -0.617 0.000 0.786 54 F N 2.015 121.674 119.950 -0.484 0.000 2.134 54 F HA -0.136 4.392 4.527 0.002 0.000 0.299 54 F C 2.087 177.650 175.800 -0.395 0.000 1.097 54 F CA 1.566 59.355 58.000 -0.351 0.000 1.264 54 F CB -0.554 38.340 39.000 -0.177 0.000 1.001 54 F HN -0.231 nan 8.300 nan 0.000 0.479 55 E N -0.090 119.739 120.200 -0.618 0.000 2.077 55 E HA -0.255 4.094 4.350 -0.001 0.000 0.193 55 E C 2.553 178.801 176.600 -0.587 0.000 0.989 55 E CA 1.351 57.340 56.400 -0.685 0.000 0.800 55 E CB -1.436 27.842 29.700 -0.704 0.000 0.746 55 E HN 0.579 nan 8.360 nan 0.000 0.452 56 c N 1.177 119.375 118.600 -0.669 0.000 2.413 56 c HA -0.075 4.495 4.570 -0.001 0.000 0.276 56 c C 2.918 176.739 174.090 -0.447 0.000 1.236 56 c CA 1.462 57.448 56.329 -0.572 0.000 1.735 56 c CB -0.981 41.110 42.510 -0.699 0.000 2.031 56 c HN 0.462 nan 8.230 nan 0.000 0.474 57 A N -0.035 122.481 122.820 -0.505 0.000 1.930 57 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 57 A C 2.258 179.607 177.584 -0.391 0.000 1.175 57 A CA 1.618 53.319 52.037 -0.559 0.000 0.627 57 A CB -0.592 18.057 19.000 -0.585 0.000 0.815 57 A HN 0.758 nan 8.150 nan 0.000 0.443 58 K N -0.544 119.620 120.400 -0.393 0.000 2.057 58 K HA -0.181 4.139 4.320 -0.001 0.000 0.207 58 K C 2.085 178.582 176.600 -0.171 0.000 1.049 58 K CA 1.593 57.706 56.287 -0.291 0.000 0.931 58 K CB -0.125 32.060 32.500 -0.525 0.000 0.714 58 K HN 0.662 nan 8.250 nan 0.000 0.440 59 E N 0.105 120.183 120.200 -0.204 0.000 2.051 59 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 59 E C 1.843 178.404 176.600 -0.065 0.000 0.991 59 E CA 0.964 57.290 56.400 -0.123 0.000 0.799 59 E CB -0.101 29.517 29.700 -0.138 0.000 0.748 59 E HN 0.190 nan 8.360 nan 0.000 0.449 60 F N 0.003 119.797 119.950 -0.261 0.000 2.095 60 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 60 F C 1.574 177.309 175.800 -0.108 0.000 1.104 60 F CA 1.438 59.277 58.000 -0.269 0.000 1.232 60 F CB -0.177 38.525 39.000 -0.497 0.000 0.987 60 F HN 0.177 nan 8.300 nan 0.000 0.475 61 W N 0.503 121.701 121.300 -0.170 0.000 3.256 61 W HA 0.145 4.804 4.660 -0.002 0.000 0.269 61 W C 0.849 177.261 176.519 -0.180 0.000 1.310 61 W CA 0.668 57.876 57.345 -0.228 0.000 1.673 61 W CB -1.749 27.666 29.460 -0.076 0.000 1.115 61 W HN 0.159 nan 8.180 nan 0.000 0.686 62 N N 1.112 119.833 118.700 0.034 0.000 2.696 62 N HA -0.231 4.508 4.740 -0.001 0.000 0.256 62 N C -0.944 174.578 175.510 0.021 0.000 1.031 62 N CA 0.648 53.699 53.050 0.002 0.000 0.730 62 N CB -1.521 36.955 38.487 -0.020 0.000 0.894 62 N HN 0.093 nan 8.380 nan 0.000 0.544 63 I N 1.358 121.938 120.570 0.016 0.000 2.509 63 I HA 0.220 4.389 4.170 -0.001 0.000 0.293 63 I C -0.288 175.812 176.117 -0.028 0.000 1.020 63 I CA -1.086 60.213 61.300 -0.002 0.000 1.088 63 I CB 1.368 39.358 38.000 -0.016 0.000 1.267 63 I HN 0.123 nan 8.210 nan 0.000 0.430 64 Y N 7.241 127.480 120.300 -0.102 0.000 2.350 64 Y HA 0.608 5.158 4.550 -0.001 0.000 0.340 64 Y C -1.121 174.710 175.900 -0.115 0.000 1.006 64 Y CA -0.331 57.710 58.100 -0.100 0.000 1.166 64 Y CB 0.900 39.326 38.460 -0.057 0.000 1.168 64 Y HN 0.451 nan 8.280 nan 0.000 0.502 65 L N 6.189 127.084 121.223 -0.548 0.000 2.710 65 L HA 0.350 4.689 4.340 -0.001 0.000 0.262 65 L C -1.623 175.062 176.870 -0.308 0.000 0.940 65 L CA -0.483 54.144 54.840 -0.354 0.000 0.944 65 L CB 1.604 43.484 42.059 -0.299 0.000 1.348 65 L HN 0.532 nan 8.230 nan 0.000 0.425 66 E N 2.706 122.773 120.200 -0.221 0.000 2.289 66 E HA 0.328 4.677 4.350 -0.001 0.000 0.278 66 E C 0.922 177.481 176.600 -0.068 0.000 1.032 66 E CA 0.482 56.809 56.400 -0.121 0.000 0.854 66 E CB 1.706 31.368 29.700 -0.064 0.000 1.046 66 E HN 0.833 nan 8.360 nan 0.000 0.409 67 G N 3.535 112.292 108.800 -0.072 0.000 2.475 67 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.220 67 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.220 67 G C 1.038 175.676 174.900 -0.437 0.000 1.125 67 G CA 0.751 45.525 45.100 -0.544 0.000 0.755 67 G HN 0.415 nan 8.290 nan 0.000 0.565 68 E N 0.865 120.986 120.200 -0.132 0.000 2.204 68 E HA -0.043 4.306 4.350 -0.001 0.000 0.195 68 E C 2.223 178.804 176.600 -0.031 0.000 0.990 68 E CA 0.999 57.373 56.400 -0.044 0.000 0.821 68 E CB -0.171 29.537 29.700 0.015 0.000 0.750 68 E HN 0.618 nan 8.360 nan 0.000 0.477 69 E N 0.172 120.357 120.200 -0.025 0.000 2.418 69 E HA -0.019 4.331 4.350 -0.001 0.000 0.197 69 E C 0.047 176.721 176.600 0.123 0.000 1.026 69 E CA 0.245 56.698 56.400 0.088 0.000 0.862 69 E CB 0.031 29.852 29.700 0.201 0.000 0.799 69 E HN 0.316 nan 8.360 nan 0.000 0.518 70 I N 2.725 123.260 120.570 -0.059 0.000 2.282 70 I HA 0.062 4.231 4.170 -0.001 0.000 0.290 70 I C -0.012 176.150 176.117 0.075 0.000 1.090 70 I CA -0.167 61.117 61.300 -0.027 0.000 1.231 70 I CB 0.292 37.981 38.000 -0.519 0.000 1.434 70 I HN -0.117 nan 8.210 nan 0.000 0.487 71 Q N 3.804 123.713 119.800 0.182 0.000 2.451 71 Q HA 0.415 4.754 4.340 -0.001 0.000 0.281 71 Q C -0.893 175.184 176.000 0.129 0.000 1.099 71 Q CA -0.930 54.952 55.803 0.131 0.000 0.806 71 Q CB 2.405 31.181 28.738 0.062 0.000 1.419 71 Q HN 0.379 nan 8.270 nan 0.000 0.427 77 L N -0.130 121.054 121.223 -0.065 0.000 0.585 77 L HA -0.236 4.103 4.340 -0.001 0.000 0.356 77 L C -0.954 175.971 176.870 0.092 0.000 0.963 77 L CA 1.289 56.109 54.840 -0.034 0.000 1.223 77 L CB -0.211 41.793 42.059 -0.092 0.000 0.011 77 L HN 0.508 nan 8.230 nan 0.000 0.091 78 K N 1.907 122.419 120.400 0.185 0.000 2.521 78 K HA 0.475 4.795 4.320 -0.001 0.000 0.248 78 K C -2.475 174.297 176.600 0.287 0.000 0.978 78 K CA -1.656 54.755 56.287 0.206 0.000 0.947 78 K CB 1.646 34.205 32.500 0.097 0.000 1.165 78 K HN 0.247 nan 8.250 nan 0.000 0.445 79 P HA 0.075 nan 4.420 nan 0.000 0.268 79 P C -0.299 176.977 177.300 -0.039 0.000 1.205 79 P CA -0.216 62.831 63.100 -0.088 0.000 0.771 79 P CB 0.669 32.298 31.700 -0.118 0.000 0.858 80 I N 3.954 124.472 120.570 -0.087 0.000 2.331 80 I HA 0.129 4.298 4.170 -0.001 0.000 0.292 80 I C 1.601 177.705 176.117 -0.021 0.000 0.998 80 I CA -0.459 60.837 61.300 -0.008 0.000 1.267 80 I CB 1.031 39.041 38.000 0.016 0.000 1.386 80 I HN 0.279 nan 8.210 nan 0.000 0.476 81 K N 4.821 125.244 120.400 0.039 0.000 2.103 81 K HA 0.017 4.336 4.320 -0.001 0.000 0.204 81 K C 0.140 176.827 176.600 0.144 0.000 1.052 81 K CA 1.182 57.509 56.287 0.067 0.000 0.945 81 K CB 0.034 32.580 32.500 0.077 0.000 0.722 81 K HN 0.517 nan 8.250 nan 0.000 0.443 82 F N 0.331 120.268 119.950 -0.020 0.000 2.607 82 F HA 0.242 4.768 4.527 -0.001 0.000 0.322 82 F C -1.016 174.768 175.800 -0.026 0.000 1.176 82 F CA -0.784 57.202 58.000 -0.024 0.000 0.977 82 F CB 1.941 40.933 39.000 -0.014 0.000 1.242 82 F HN -0.254 nan 8.300 nan 0.000 0.465 83 T N 4.338 118.456 114.554 -0.727 0.000 2.797 83 T HA 0.528 4.877 4.350 -0.001 0.000 0.279 83 T C -0.301 173.817 174.700 -0.971 0.000 0.991 83 T CA -0.321 61.383 62.100 -0.659 0.000 0.979 83 T CB 0.661 69.269 68.868 -0.434 0.000 0.943 83 T HN 0.853 nan 8.240 nan 0.000 0.444 84 S N 3.856 119.175 115.700 -0.635 0.000 2.568 84 S HA 0.135 4.605 4.470 -0.001 0.000 0.282 84 S C 1.214 175.640 174.600 -0.290 0.000 1.338 84 S CA -0.395 57.561 58.200 -0.407 0.000 1.045 84 S CB 0.466 63.597 63.200 -0.115 0.000 0.873 84 S HN 0.859 nan 8.310 nan 0.000 0.516 85 E N 0.801 120.900 120.200 -0.169 0.000 2.187 85 E HA -0.308 4.041 4.350 -0.001 0.000 0.199 85 E C 1.971 178.518 176.600 -0.088 0.000 1.004 85 E CA 1.678 58.017 56.400 -0.101 0.000 0.813 85 E CB -0.175 29.507 29.700 -0.030 0.000 0.736 85 E HN 0.824 nan 8.360 nan 0.000 0.468 86 Q N 0.661 120.418 119.800 -0.073 0.000 2.046 86 Q HA -0.129 4.210 4.340 -0.001 0.000 0.200 86 Q C 2.107 178.064 176.000 -0.072 0.000 0.975 86 Q CA 1.332 57.106 55.803 -0.049 0.000 0.836 86 Q CB -0.175 28.551 28.738 -0.020 0.000 0.896 86 Q HN 0.122 nan 8.270 nan 0.000 0.428 87 V N 0.485 120.324 119.914 -0.125 0.000 2.261 87 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 87 V C 2.235 178.213 176.094 -0.193 0.000 1.047 87 V CA 1.565 63.749 62.300 -0.194 0.000 1.015 87 V CB -0.575 31.016 31.823 -0.387 0.000 0.642 87 V HN 0.431 nan 8.190 nan 0.000 0.446 88 I N 0.270 120.722 120.570 -0.197 0.000 2.151 88 I HA -0.277 3.892 4.170 -0.001 0.000 0.243 88 I C 2.481 178.545 176.117 -0.088 0.000 1.080 88 I CA 2.080 63.294 61.300 -0.143 0.000 1.339 88 I CB -1.216 36.702 38.000 -0.135 0.000 1.039 88 I HN 0.355 nan 8.210 nan 0.000 0.409 89 K N 1.327 121.683 120.400 -0.073 0.000 2.063 89 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 89 K C 2.041 178.620 176.600 -0.034 0.000 1.048 89 K CA 1.432 57.692 56.287 -0.046 0.000 0.928 89 K CB -0.001 32.477 32.500 -0.036 0.000 0.713 89 K HN 0.066 nan 8.250 nan 0.000 0.442 90 K N 0.374 120.755 120.400 -0.032 0.000 2.103 90 K HA -0.022 4.298 4.320 -0.001 0.000 0.204 90 K C 2.108 178.708 176.600 0.001 0.000 1.052 90 K CA 1.077 57.360 56.287 -0.006 0.000 0.945 90 K CB -0.254 32.253 32.500 0.012 0.000 0.722 90 K HN 0.242 nan 8.250 nan 0.000 0.443 91 L N 0.782 121.997 121.223 -0.014 0.000 2.046 91 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 91 L C 2.661 179.525 176.870 -0.010 0.000 1.077 91 L CA 1.144 55.986 54.840 0.003 0.000 0.747 91 L CB -0.415 41.636 42.059 -0.013 0.000 0.896 91 L HN 0.146 nan 8.230 nan 0.000 0.432 92 Q N 0.631 120.413 119.800 -0.031 0.000 2.135 92 Q HA -0.230 4.109 4.340 -0.001 0.000 0.204 92 Q C 1.950 177.929 176.000 -0.036 0.000 0.981 92 Q CA 1.698 57.475 55.803 -0.043 0.000 0.856 92 Q CB -0.038 28.671 28.738 -0.048 0.000 0.902 92 Q HN 0.442 nan 8.270 nan 0.000 0.425 93 E N -0.458 119.729 120.200 -0.022 0.000 2.150 93 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 93 E C 1.840 178.435 176.600 -0.008 0.000 0.985 93 E CA 0.920 57.311 56.400 -0.015 0.000 0.814 93 E CB 0.046 29.742 29.700 -0.007 0.000 0.752 93 E HN 0.330 nan 8.360 nan 0.000 0.466 94 E N 0.632 120.834 120.200 0.004 0.000 2.077 94 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 94 E C 2.113 178.712 176.600 -0.001 0.000 0.989 94 E CA 0.686 57.095 56.400 0.015 0.000 0.800 94 E CB -0.113 29.611 29.700 0.039 0.000 0.746 94 E HN 0.259 nan 8.360 nan 0.000 0.452 95 I N 1.462 122.019 120.570 -0.022 0.000 2.127 95 I HA -0.286 3.884 4.170 -0.001 0.000 0.241 95 I C 2.169 178.251 176.117 -0.058 0.000 1.075 95 I CA 1.392 62.658 61.300 -0.056 0.000 1.334 95 I CB -0.956 36.981 38.000 -0.105 0.000 1.040 95 I HN 0.102 nan 8.210 nan 0.000 0.405 96 K N 0.683 121.052 120.400 -0.051 0.000 2.074 96 K HA -0.202 4.118 4.320 -0.001 0.000 0.209 96 K C 2.044 178.624 176.600 -0.033 0.000 1.048 96 K CA 1.400 57.659 56.287 -0.047 0.000 0.926 96 K CB -0.173 32.304 32.500 -0.039 0.000 0.713 96 K HN 0.336 nan 8.250 nan 0.000 0.444 97 K N 0.557 120.946 120.400 -0.018 0.000 2.097 97 K HA -0.086 4.234 4.320 -0.001 0.000 0.206 97 K C 2.073 178.672 176.600 -0.002 0.000 1.049 97 K CA 1.125 57.407 56.287 -0.007 0.000 0.933 97 K CB -0.109 32.393 32.500 0.004 0.000 0.717 97 K HN 0.164 nan 8.250 nan 0.000 0.442 98 I N 1.169 121.737 120.570 -0.003 0.000 2.439 98 I HA -0.183 3.986 4.170 -0.001 0.000 0.251 98 I C -0.030 176.086 176.117 -0.000 0.000 1.139 98 I CA 0.697 62.007 61.300 0.016 0.000 1.438 98 I CB -0.134 37.883 38.000 0.028 0.000 1.085 98 I HN 0.136 nan 8.210 nan 0.000 0.427 99 K N 0.435 120.806 120.400 -0.048 0.000 3.585 99 K HA -0.125 4.194 4.320 -0.001 0.000 0.275 99 K C -2.308 174.178 176.600 -0.189 0.000 1.026 99 K CA -0.232 56.002 56.287 -0.089 0.000 0.800 99 K CB -1.666 30.804 32.500 -0.051 0.000 1.401 99 K HN 0.293 nan 8.250 nan 0.000 0.453 100 P HA 0.108 nan 4.420 nan 0.000 0.274 100 P C -1.856 175.148 177.300 -0.494 0.000 1.237 100 P CA -1.199 61.551 63.100 -0.584 0.000 0.793 100 P CB 0.550 32.008 31.700 -0.403 0.000 0.977 101 P HA 0.097 nan 4.420 nan 0.000 0.249 101 P C -0.144 177.013 177.300 -0.238 0.000 1.229 101 P CA 0.480 63.372 63.100 -0.347 0.000 0.788 101 P CB 0.045 31.561 31.700 -0.307 0.000 1.072 102 L N -4.429 116.657 121.223 -0.228 0.000 2.502 102 L HA 0.619 4.958 4.340 -0.001 0.000 0.253 102 L C -0.364 176.429 176.870 -0.128 0.000 1.070 102 L CA -1.749 53.003 54.840 -0.147 0.000 0.871 102 L CB 0.258 42.254 42.059 -0.106 0.000 1.487 102 L HN -0.341 nan 8.230 nan 0.000 0.408 103 E N 1.045 121.190 120.200 -0.093 0.000 2.366 103 E HA 0.338 4.688 4.350 -0.001 0.000 0.266 103 E C -1.136 175.429 176.600 -0.059 0.000 1.015 103 E CA -0.221 56.130 56.400 -0.082 0.000 0.906 103 E CB 0.526 30.189 29.700 -0.061 0.000 0.979 103 E HN 0.468 nan 8.360 nan 0.000 0.443 104 I N 5.024 125.479 120.570 -0.193 0.000 2.389 104 I HA 0.250 4.419 4.170 -0.001 0.000 0.288 104 I C -0.232 175.691 176.117 -0.325 0.000 0.999 104 I CA -0.558 60.469 61.300 -0.454 0.000 1.129 104 I CB 1.413 38.996 38.000 -0.694 0.000 1.288 104 I HN 0.417 nan 8.210 nan 0.000 0.444 105 K N 6.295 126.559 120.400 -0.226 0.000 2.334 105 K HA 0.396 4.715 4.320 -0.001 0.000 0.265 105 K C 0.951 177.543 176.600 -0.013 0.000 1.039 105 K CA -0.720 55.517 56.287 -0.083 0.000 0.920 105 K CB 2.148 34.654 32.500 0.010 0.000 1.160 105 K HN 0.394 nan 8.250 nan 0.000 0.451 106 I N 2.746 123.295 120.570 -0.035 0.000 2.315 106 I HA -0.287 3.882 4.170 -0.001 0.000 0.251 106 I C 2.391 178.559 176.117 0.085 0.000 1.125 106 I CA 1.647 62.987 61.300 0.067 0.000 1.392 106 I CB -0.604 37.401 38.000 0.009 0.000 1.065 106 I HN 0.727 nan 8.210 nan 0.000 0.424 107 E N 1.554 121.776 120.200 0.037 0.000 2.338 107 E HA -0.217 4.132 4.350 -0.001 0.000 0.197 107 E C 1.238 177.868 176.600 0.049 0.000 1.007 107 E CA 1.012 57.423 56.400 0.018 0.000 0.849 107 E CB -0.400 29.298 29.700 -0.002 0.000 0.774 107 E HN 0.593 nan 8.360 nan 0.000 0.506 108 E N 0.579 120.844 120.200 0.108 0.000 2.478 108 E HA 0.207 4.556 4.350 -0.001 0.000 0.194 108 E C 0.403 177.064 176.600 0.102 0.000 1.045 108 E CA 0.178 56.652 56.400 0.122 0.000 0.868 108 E CB 0.483 30.295 29.700 0.186 0.000 0.885 108 E HN 0.312 nan 8.360 nan 0.000 0.505 109 A N 1.690 124.578 122.820 0.114 0.000 2.286 109 A HA 0.291 4.610 4.320 -0.001 0.000 0.286 109 A C -0.071 177.498 177.584 -0.025 0.000 1.097 109 A CA -0.419 51.628 52.037 0.016 0.000 0.821 109 A CB 0.612 19.669 19.000 0.096 0.000 1.076 109 A HN -0.015 nan 8.150 nan 0.000 0.490 110 K N 1.298 121.667 120.400 -0.051 0.000 2.276 110 K HA 0.396 4.716 4.320 -0.001 0.000 0.283 110 K C -0.833 175.677 176.600 -0.151 0.000 1.044 110 K CA -0.287 55.924 56.287 -0.126 0.000 0.944 110 K CB 0.282 32.711 32.500 -0.119 0.000 1.012 110 K HN 0.517 nan 8.250 nan 0.000 0.472 111 I N 5.261 125.679 120.570 -0.253 0.000 2.412 111 I HA 0.264 4.434 4.170 -0.001 0.000 0.296 111 I C -0.603 175.379 176.117 -0.224 0.000 0.987 111 I CA -0.656 60.574 61.300 -0.115 0.000 1.180 111 I CB 0.784 38.724 38.000 -0.100 0.000 1.340 111 I HN 0.589 nan 8.210 nan 0.000 0.455 112 Y N 3.516 123.916 120.300 0.165 0.000 2.499 112 Y HA 0.439 4.989 4.550 -0.000 0.000 0.347 112 Y C 0.288 176.323 175.900 0.225 0.000 0.987 112 Y CA -0.918 57.281 58.100 0.165 0.000 1.044 112 Y CB 2.172 40.711 38.460 0.132 0.000 1.245 112 Y HN 0.401 nan 8.280 nan 0.000 0.461 113 K N 2.037 122.615 120.400 0.297 0.000 2.211 113 K HA 0.470 4.789 4.320 -0.001 0.000 0.275 113 K C -0.355 176.278 176.600 0.055 0.000 1.024 113 K CA -0.290 56.065 56.287 0.113 0.000 0.887 113 K CB 0.848 33.367 32.500 0.032 0.000 1.084 113 K HN 0.881 nan 8.250 nan 0.000 0.463 114 T N -0.046 114.503 114.554 -0.008 0.000 2.883 114 T HA 0.310 4.659 4.350 -0.001 0.000 0.284 114 T C 0.784 175.399 174.700 -0.142 0.000 1.041 114 T CA -0.813 61.233 62.100 -0.090 0.000 1.007 114 T CB 1.233 70.059 68.868 -0.069 0.000 1.220 114 T HN 0.547 nan 8.240 nan 0.000 0.552 115 K N -0.015 120.255 120.400 -0.217 0.000 2.515 115 K HA 0.008 4.327 4.320 -0.001 0.000 0.196 115 K C 1.253 177.792 176.600 -0.102 0.000 1.038 115 K CA 1.074 57.263 56.287 -0.164 0.000 0.967 115 K CB 0.044 32.428 32.500 -0.194 0.000 0.780 115 K HN 0.641 nan 8.250 nan 0.000 0.483 116 E N -0.603 119.565 120.200 -0.053 0.000 2.562 116 E HA 0.141 4.490 4.350 -0.001 0.000 0.214 116 E C 0.398 177.023 176.600 0.041 0.000 0.979 116 E CA -0.128 56.298 56.400 0.043 0.000 1.002 116 E CB 1.249 31.062 29.700 0.188 0.000 1.048 116 E HN 0.309 nan 8.360 nan 0.000 0.488 117 G N 0.514 109.291 108.800 -0.037 0.000 2.298 117 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.309 117 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.309 117 G C -1.584 173.245 174.900 -0.118 0.000 1.279 117 G CA -1.106 43.921 45.100 -0.122 0.000 1.042 117 G HN 0.043 nan 8.290 nan 0.000 0.480 118 Y N -0.549 119.829 120.300 0.132 0.000 2.310 118 Y HA 0.682 5.231 4.550 -0.001 0.000 0.326 118 Y C 0.620 176.633 175.900 0.189 0.000 1.151 118 Y CA -0.434 57.754 58.100 0.146 0.000 1.195 118 Y CB 1.714 40.234 38.460 0.101 0.000 1.210 118 Y HN 0.616 nan 8.280 nan 0.000 0.483 119 L N 2.979 124.451 121.223 0.415 0.000 2.333 119 L HA 0.864 5.203 4.340 -0.001 0.000 0.280 119 L C -0.882 176.205 176.870 0.361 0.000 1.004 119 L CA -0.662 54.389 54.840 0.351 0.000 0.820 119 L CB 1.203 43.475 42.059 0.355 0.000 1.247 119 L HN 0.641 nan 8.230 nan 0.000 0.416 120 A N 5.254 128.243 122.820 0.282 0.000 2.273 120 A HA 0.734 5.054 4.320 -0.001 0.000 0.315 120 A C -1.195 176.491 177.584 0.169 0.000 1.256 120 A CA -0.526 51.651 52.037 0.234 0.000 0.851 120 A CB 1.119 20.264 19.000 0.242 0.000 1.172 120 A HN 0.513 nan 8.150 nan 0.000 0.508 121 V N 3.187 123.176 119.914 0.125 0.000 2.334 121 V HA 0.625 4.744 4.120 -0.001 0.000 0.281 121 V C 0.922 176.851 176.094 -0.276 0.000 1.016 121 V CA 0.005 62.302 62.300 -0.005 0.000 0.832 121 V CB 1.022 32.946 31.823 0.168 0.000 0.999 121 V HN 1.058 nan 8.190 nan 0.000 0.439 122 G N 2.955 111.248 108.800 -0.845 0.000 2.552 122 G HA2 0.259 4.219 3.960 -0.001 0.000 0.318 122 G HA3 0.259 4.219 3.960 -0.001 0.000 0.318 122 G C 0.825 175.428 174.900 -0.495 0.000 1.240 122 G CA -0.318 44.095 45.100 -1.145 0.000 1.002 122 G HN 0.648 nan 8.290 nan 0.000 0.493 123 N N -1.311 117.253 118.700 -0.228 0.000 2.396 123 N HA -0.090 4.650 4.740 -0.001 0.000 0.180 123 N C 1.096 176.701 175.510 0.157 0.000 1.028 123 N CA 1.436 54.533 53.050 0.078 0.000 0.893 123 N CB -0.124 38.462 38.487 0.164 0.000 0.967 123 N HN 0.763 nan 8.380 nan 0.000 0.440 124 Y N -1.702 118.464 120.300 -0.222 0.000 2.626 124 Y HA 0.471 5.020 4.550 -0.001 0.000 0.248 124 Y C -0.388 174.891 175.900 -1.036 0.000 1.147 124 Y CA -1.517 56.264 58.100 -0.531 0.000 1.219 124 Y CB -0.051 38.323 38.460 -0.143 0.000 1.279 124 Y HN -0.045 nan 8.280 nan 0.000 0.541 125 F N -0.592 118.605 119.950 -1.255 0.000 2.668 125 F HA 0.818 5.345 4.527 -0.000 0.000 0.309 125 F C -1.910 173.866 175.800 -0.039 0.000 1.117 125 F CA -2.381 55.168 58.000 -0.752 0.000 0.951 125 F CB 1.220 39.832 39.000 -0.646 0.000 1.323 125 F HN -0.200 nan 8.300 nan 0.000 0.451 126 I N 2.774 123.611 120.570 0.446 0.000 2.569 126 I HA 0.420 4.589 4.170 -0.001 0.000 0.290 126 I C -1.727 174.684 176.117 0.490 0.000 1.088 126 I CA -0.946 60.600 61.300 0.411 0.000 1.047 126 I CB 2.196 40.413 38.000 0.361 0.000 1.237 126 I HN 0.678 nan 8.210 nan 0.000 0.421 127 L N 6.996 128.452 121.223 0.388 0.000 2.298 127 L HA 0.541 4.880 4.340 -0.001 0.000 0.284 127 L C -0.748 176.269 176.870 0.245 0.000 1.013 127 L CA 0.013 55.031 54.840 0.297 0.000 0.824 127 L CB 0.935 43.139 42.059 0.242 0.000 1.221 127 L HN 0.581 nan 8.230 nan 0.000 0.418 128 D N 5.226 125.754 120.400 0.214 0.000 2.268 128 D HA 0.489 5.129 4.640 -0.001 0.000 0.249 128 D C -2.304 174.070 176.300 0.123 0.000 1.008 128 D CA -2.178 51.897 54.000 0.126 0.000 0.939 128 D CB 1.114 41.920 40.800 0.011 0.000 1.170 128 D HN 0.381 nan 8.370 nan 0.000 0.468 129 P HA 0.047 nan 4.420 nan 0.000 0.247 129 P C 0.444 177.818 177.300 0.123 0.000 1.225 129 P CA 0.279 63.475 63.100 0.160 0.000 0.768 129 P CB 0.208 32.043 31.700 0.225 0.000 1.020 130 R N -0.581 119.966 120.500 0.079 0.000 2.359 130 R HA 0.295 4.635 4.340 -0.001 0.000 0.231 130 R C 1.030 177.357 176.300 0.045 0.000 0.913 130 R CA 0.487 56.624 56.100 0.061 0.000 1.075 130 R CB -0.215 30.107 30.300 0.037 0.000 1.087 130 R HN 0.143 nan 8.270 nan 0.000 0.515 131 G N 1.827 110.661 108.800 0.057 0.000 2.149 131 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.235 131 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.235 131 G C -0.271 174.644 174.900 0.026 0.000 1.018 131 G CA -0.238 44.891 45.100 0.048 0.000 0.728 131 G HN 0.266 nan 8.290 nan 0.000 0.508 132 R N -0.948 119.557 120.500 0.009 0.000 2.562 132 R HA 0.695 5.035 4.340 -0.001 0.000 0.298 132 R C -0.740 175.528 176.300 -0.054 0.000 0.961 132 R CA -0.980 55.060 56.100 -0.099 0.000 0.881 132 R CB 2.021 32.163 30.300 -0.264 0.000 1.159 132 R HN 0.219 nan 8.270 nan 0.000 0.450 133 L N 3.604 124.791 121.223 -0.058 0.000 2.319 133 L HA 0.498 4.838 4.340 -0.001 0.000 0.281 133 L C -1.513 175.393 176.870 0.061 0.000 1.005 133 L CA -0.199 54.699 54.840 0.096 0.000 0.828 133 L CB 0.697 42.834 42.059 0.131 0.000 1.227 133 L HN 0.439 nan 8.230 nan 0.000 0.415 134 F N 5.957 126.090 119.950 0.306 0.000 2.399 134 F HA 0.606 5.133 4.527 0.000 0.000 0.334 134 F C 0.406 176.400 175.800 0.324 0.000 1.097 134 F CA -0.597 57.625 58.000 0.370 0.000 1.076 134 F CB 1.345 40.597 39.000 0.420 0.000 1.162 134 F HN 0.413 nan 8.300 nan 0.000 0.495 135 I N 1.293 122.140 120.570 0.463 0.000 2.608 135 I HA 0.835 5.004 4.170 -0.001 0.000 0.295 135 I C -1.411 174.870 176.117 0.273 0.000 1.049 135 I CA -0.915 60.491 61.300 0.177 0.000 1.063 135 I CB 2.130 40.248 38.000 0.198 0.000 1.248 135 I HN 0.528 nan 8.210 nan 0.000 0.424 136 F N 2.330 122.455 119.950 0.292 0.000 2.685 136 F HA 0.537 5.064 4.527 0.001 0.000 0.315 136 F C 0.369 176.300 175.800 0.220 0.000 1.126 136 F CA -1.085 57.049 58.000 0.224 0.000 0.950 136 F CB 0.636 39.739 39.000 0.172 0.000 1.360 136 F HN 0.530 nan 8.300 nan 0.000 0.469 137 N N 0.368 119.315 118.700 0.412 0.000 2.424 137 N HA 0.033 4.772 4.740 -0.001 0.000 0.178 137 N C -0.579 175.093 175.510 0.270 0.000 1.060 137 N CA 0.311 53.526 53.050 0.276 0.000 0.901 137 N CB 0.322 38.951 38.487 0.236 0.000 0.979 137 N HN 0.857 nan 8.380 nan 0.000 0.451 138 K N -1.307 119.309 120.400 0.359 0.000 2.551 138 K HA 0.453 4.772 4.320 -0.001 0.000 0.269 138 K C -2.770 174.042 176.600 0.354 0.000 0.949 138 K CA -1.510 54.947 56.287 0.283 0.000 0.849 138 K CB 2.279 34.890 32.500 0.185 0.000 1.411 138 K HN -0.392 nan 8.250 nan 0.000 0.432 139 P HA -0.187 nan 4.420 nan 0.000 0.220 139 P C 1.126 178.494 177.300 0.114 0.000 1.148 139 P CA 1.395 64.656 63.100 0.268 0.000 0.803 139 P CB 0.087 31.888 31.700 0.168 0.000 0.782 140 S N -1.189 114.547 115.700 0.060 0.000 2.515 140 S HA -0.077 4.392 4.470 -0.001 0.000 0.231 140 S C 1.776 176.307 174.600 -0.115 0.000 0.987 140 S CA 0.578 58.767 58.200 -0.017 0.000 0.936 140 S CB -1.214 61.993 63.200 0.011 0.000 0.766 140 S HN -0.079 nan 8.310 nan 0.000 0.528 141 I N 2.734 123.204 120.570 -0.167 0.000 2.454 141 I HA -0.057 4.113 4.170 -0.001 0.000 0.254 141 I C 2.873 178.586 176.117 -0.673 0.000 1.156 141 I CA 0.431 61.515 61.300 -0.360 0.000 1.433 141 I CB -2.149 35.655 38.000 -0.327 0.000 1.082 141 I HN 0.391 nan 8.210 nan 0.000 0.432 142 A N 1.658 124.001 122.820 -0.795 0.000 1.903 142 A HA -0.260 4.059 4.320 -0.001 0.000 0.219 142 A C 2.137 179.487 177.584 -0.389 0.000 1.191 142 A CA 2.174 53.818 52.037 -0.655 0.000 0.638 142 A CB -0.949 17.889 19.000 -0.270 0.000 0.823 142 A HN 0.539 nan 8.150 nan 0.000 0.451 143 N N -0.275 118.269 118.700 -0.261 0.000 2.223 143 N HA -0.149 4.591 4.740 -0.001 0.000 0.185 143 N C 1.625 177.010 175.510 -0.209 0.000 1.016 143 N CA 1.432 54.361 53.050 -0.201 0.000 0.863 143 N CB -0.242 38.162 38.487 -0.138 0.000 0.983 143 N HN 0.575 nan 8.380 nan 0.000 0.429 144 K N 0.885 121.171 120.400 -0.190 0.000 2.097 144 K HA -0.032 4.287 4.320 -0.001 0.000 0.206 144 K C 2.041 178.587 176.600 -0.091 0.000 1.049 144 K CA 0.854 57.080 56.287 -0.102 0.000 0.933 144 K CB -0.013 32.464 32.500 -0.039 0.000 0.717 144 K HN 0.174 nan 8.250 nan 0.000 0.442 145 I N 0.890 121.313 120.570 -0.244 0.000 2.277 145 I HA -0.224 3.945 4.170 -0.001 0.000 0.243 145 I C 2.101 178.007 176.117 -0.353 0.000 1.094 145 I CA 0.931 62.015 61.300 -0.361 0.000 1.393 145 I CB -0.164 37.408 38.000 -0.712 0.000 1.078 145 I HN 0.057 nan 8.210 nan 0.000 0.417 146 L N 0.875 121.895 121.223 -0.339 0.000 2.187 146 L HA -0.231 4.108 4.340 -0.001 0.000 0.213 146 L C 2.549 179.267 176.870 -0.253 0.000 1.100 146 L CA 1.277 55.943 54.840 -0.291 0.000 0.765 146 L CB -0.551 41.374 42.059 -0.223 0.000 0.904 146 L HN 0.266 nan 8.230 nan 0.000 0.437 147 K N -0.355 119.849 120.400 -0.328 0.000 2.209 147 K HA -0.190 4.130 4.320 -0.001 0.000 0.204 147 K C 1.153 177.431 176.600 -0.536 0.000 1.048 147 K CA 1.476 57.466 56.287 -0.494 0.000 0.940 147 K CB 0.105 32.142 32.500 -0.773 0.000 0.729 147 K HN 0.267 nan 8.250 nan 0.000 0.451 148 Y N -0.384 119.876 120.300 -0.066 0.000 2.527 148 Y HA 0.181 4.730 4.550 -0.001 0.000 0.247 148 Y C 1.305 177.160 175.900 -0.074 0.000 1.138 148 Y CA -0.684 57.420 58.100 0.006 0.000 1.228 148 Y CB 0.203 38.800 38.460 0.229 0.000 1.252 148 Y HN 0.025 nan 8.280 nan 0.000 0.531 149 I N -4.111 116.340 120.570 -0.200 0.000 3.291 149 I HA -0.052 4.117 4.170 -0.001 0.000 0.279 149 I C 1.088 176.897 176.117 -0.513 0.000 1.294 149 I CA 1.076 62.150 61.300 -0.377 0.000 1.428 149 I CB -0.295 37.320 38.000 -0.641 0.000 1.070 149 I HN 0.073 nan 8.210 nan 0.000 0.478 150 W N 1.315 122.590 121.300 -0.043 0.000 3.114 150 W HA 0.236 4.894 4.660 -0.002 0.000 0.279 150 W C 2.254 178.662 176.519 -0.186 0.000 1.277 150 W CA -0.473 56.816 57.345 -0.093 0.000 1.630 150 W CB 0.200 29.591 29.460 -0.115 0.000 1.087 150 W HN -0.137 nan 8.180 nan 0.000 0.637 151 K N -0.857 119.434 120.400 -0.181 0.000 2.361 151 K HA -0.007 4.312 4.320 -0.001 0.000 0.196 151 K C 0.035 176.152 176.600 -0.805 0.000 1.039 151 K CA 0.728 56.591 56.287 -0.708 0.000 1.001 151 K CB 0.307 31.916 32.500 -1.484 0.000 0.795 151 K HN -0.002 nan 8.250 nan 0.000 0.495 152 W N 0.000 121.334 121.300 0.057 0.000 2.388 152 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 152 W CA 0.000 57.355 57.345 0.018 0.000 1.226 152 W CB 0.000 29.455 29.460 -0.008 0.000 1.126 152 W HN 0.000 nan 8.180 nan 0.000 0.535