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 1uid_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRFGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.593 176.600 -0.012 0.000 0.988 1 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 1 K CB 0.000 32.386 32.500 -0.190 0.000 1.064 2 V N 5.323 125.221 119.914 -0.027 0.000 2.333 2 V HA 0.407 4.520 4.120 -0.011 0.000 0.274 2 V C -0.159 175.956 176.094 0.036 0.000 1.028 2 V CA -0.546 61.806 62.300 0.088 0.000 0.851 2 V CB 0.202 32.082 31.823 0.095 0.000 1.000 2 V HN 0.546 nan 8.190 nan 0.000 0.456 3 F N 2.604 122.579 119.950 0.042 0.000 2.450 3 F HA 0.538 5.068 4.527 0.004 0.000 0.339 3 F C 1.313 177.020 175.800 -0.155 0.000 1.146 3 F CA 0.527 58.478 58.000 -0.082 0.000 1.267 3 F CB 0.781 39.670 39.000 -0.186 0.000 1.178 3 F HN 0.546 nan 8.300 nan 0.000 0.585 4 G N 1.831 110.644 108.800 0.022 0.000 2.448 4 G HA2 0.234 4.188 3.960 -0.011 0.000 0.285 4 G HA3 0.234 4.188 3.960 -0.011 0.000 0.285 4 G C 0.730 175.488 174.900 -0.236 0.000 1.176 4 G CA -0.595 44.480 45.100 -0.042 0.000 0.852 4 G HN 0.774 nan 8.290 nan 0.000 0.530 5 R N 0.449 120.813 120.500 -0.226 0.000 2.094 5 R HA -0.162 4.172 4.340 -0.011 0.000 0.239 5 R C 2.310 178.520 176.300 -0.150 0.000 1.137 5 R CA 2.333 58.266 56.100 -0.278 0.000 0.943 5 R CB -0.554 29.823 30.300 0.128 0.000 0.850 5 R HN 0.569 nan 8.270 nan 0.000 0.433 6 c N 0.227 118.802 118.600 -0.042 0.000 2.450 6 c HA -0.001 4.563 4.570 -0.011 0.000 0.279 6 c C 2.492 176.569 174.090 -0.022 0.000 1.335 6 c CA 0.462 56.782 56.329 -0.015 0.000 1.749 6 c CB -0.716 41.799 42.510 0.008 0.000 1.963 6 c HN 0.638 nan 8.230 nan 0.000 0.501 7 E N 0.700 120.896 120.200 -0.008 0.000 2.077 7 E HA -0.231 4.113 4.350 -0.011 0.000 0.193 7 E C 2.045 178.690 176.600 0.075 0.000 0.989 7 E CA 1.070 57.507 56.400 0.062 0.000 0.800 7 E CB -0.142 29.627 29.700 0.115 0.000 0.746 7 E HN 0.508 nan 8.360 nan 0.000 0.452 8 L N 0.813 122.007 121.223 -0.048 0.000 2.056 8 L HA -0.031 4.302 4.340 -0.011 0.000 0.207 8 L C 2.298 179.047 176.870 -0.202 0.000 1.078 8 L CA 2.002 56.660 54.840 -0.304 0.000 0.749 8 L CB -0.711 41.008 42.059 -0.567 0.000 0.901 8 L HN 0.164 nan 8.230 nan 0.000 0.433 9 A N -0.309 122.434 122.820 -0.129 0.000 1.892 9 A HA -0.229 4.084 4.320 -0.011 0.000 0.218 9 A C 2.450 180.006 177.584 -0.046 0.000 1.188 9 A CA 2.213 54.218 52.037 -0.053 0.000 0.631 9 A CB -1.265 17.735 19.000 0.001 0.000 0.822 9 A HN 0.572 nan 8.150 nan 0.000 0.447 10 A N -0.519 122.276 122.820 -0.042 0.000 1.930 10 A HA 0.215 4.529 4.320 -0.011 0.000 0.217 10 A C 2.485 180.023 177.584 -0.078 0.000 1.175 10 A CA 1.983 53.992 52.037 -0.047 0.000 0.627 10 A CB -0.919 18.063 19.000 -0.031 0.000 0.815 10 A HN 1.076 nan 8.150 nan 0.000 0.443 11 A N -0.587 122.194 122.820 -0.064 0.000 1.898 11 A HA -0.066 4.247 4.320 -0.011 0.000 0.216 11 A C 2.241 179.822 177.584 -0.004 0.000 1.181 11 A CA 1.710 53.712 52.037 -0.058 0.000 0.620 11 A CB -0.493 18.528 19.000 0.034 0.000 0.819 11 A HN 0.516 nan 8.150 nan 0.000 0.442 12 M N -0.968 118.609 119.600 -0.038 0.000 2.175 12 M HA -0.117 4.356 4.480 -0.011 0.000 0.264 12 M C 2.237 178.492 176.300 -0.076 0.000 1.063 12 M CA 1.925 57.190 55.300 -0.057 0.000 1.119 12 M CB -0.244 32.270 32.600 -0.143 0.000 1.377 12 M HN 0.471 nan 8.290 nan 0.000 0.415 13 K N 0.819 121.175 120.400 -0.074 0.000 2.002 13 K HA -0.216 4.097 4.320 -0.011 0.000 0.209 13 K C 2.100 178.639 176.600 -0.102 0.000 1.048 13 K CA 1.654 57.902 56.287 -0.065 0.000 0.930 13 K CB -0.193 32.280 32.500 -0.045 0.000 0.714 13 K HN 0.162 nan 8.250 nan 0.000 0.438 14 R N -0.446 119.948 120.500 -0.177 0.000 2.105 14 R HA -0.151 4.182 4.340 -0.011 0.000 0.239 14 R C 1.441 177.536 176.300 -0.341 0.000 1.135 14 R CA 1.742 57.664 56.100 -0.296 0.000 0.967 14 R CB -0.291 29.742 30.300 -0.445 0.000 0.861 14 R HN 0.210 nan 8.270 nan 0.000 0.442 15 F N 0.150 120.020 119.950 -0.134 0.000 2.811 15 F HA 0.288 4.807 4.527 -0.014 0.000 0.301 15 F C 1.435 177.122 175.800 -0.189 0.000 1.151 15 F CA 0.862 58.763 58.000 -0.166 0.000 1.412 15 F CB 0.474 39.344 39.000 -0.216 0.000 1.113 15 F HN 0.356 nan 8.300 nan 0.000 0.579 16 G N 0.535 109.317 108.800 -0.030 0.000 2.204 16 G HA2 -0.264 3.689 3.960 -0.011 0.000 0.244 16 G HA3 -0.264 3.689 3.960 -0.011 0.000 0.244 16 G C 0.812 175.661 174.900 -0.084 0.000 1.062 16 G CA 0.240 45.321 45.100 -0.031 0.000 0.798 16 G HN 0.428 nan 8.290 nan 0.000 0.496 17 L N -0.475 120.623 121.223 -0.207 0.000 2.477 17 L HA 0.192 4.526 4.340 -0.011 0.000 0.220 17 L C 1.258 178.077 176.870 -0.084 0.000 1.106 17 L CA 0.031 54.621 54.840 -0.417 0.000 0.851 17 L CB 0.087 41.575 42.059 -0.952 0.000 0.994 17 L HN 0.264 nan 8.230 nan 0.000 0.462 18 D N 1.387 121.802 120.400 0.025 0.000 2.389 18 D HA -0.039 4.594 4.640 -0.011 0.000 0.263 18 D C 0.357 176.765 176.300 0.181 0.000 1.255 18 D CA 0.520 54.602 54.000 0.136 0.000 0.914 18 D CB -0.006 40.845 40.800 0.085 0.000 1.116 18 D HN 0.157 nan 8.370 nan 0.000 0.502 19 N N 1.676 120.533 118.700 0.262 0.000 2.782 19 N HA -0.311 4.423 4.740 -0.011 0.000 0.251 19 N C -0.833 174.811 175.510 0.224 0.000 1.101 19 N CA 0.317 53.494 53.050 0.212 0.000 0.764 19 N CB -1.718 36.835 38.487 0.111 0.000 1.122 19 N HN 0.475 nan 8.380 nan 0.000 0.561 20 Y N 1.856 122.285 120.300 0.216 0.000 2.496 20 Y HA 0.126 4.671 4.550 -0.010 0.000 0.334 20 Y C 1.194 177.271 175.900 0.296 0.000 1.080 20 Y CA 0.087 58.290 58.100 0.172 0.000 1.355 20 Y CB 0.392 38.882 38.460 0.049 0.000 1.193 20 Y HN 0.054 nan 8.280 nan 0.000 0.523 21 R N 4.215 124.567 120.500 -0.246 0.000 3.641 21 R HA -0.223 4.110 4.340 -0.011 0.000 0.286 21 R C 0.975 177.273 176.300 -0.003 0.000 1.153 21 R CA 1.028 57.080 56.100 -0.080 0.000 0.775 21 R CB -1.891 28.472 30.300 0.105 0.000 1.215 21 R HN 1.408 nan 8.270 nan 0.000 0.474 22 G N -1.498 107.281 108.800 -0.036 0.000 2.179 22 G HA2 -0.366 3.587 3.960 -0.011 0.000 0.260 22 G HA3 -0.366 3.587 3.960 -0.011 0.000 0.260 22 G C -0.204 174.567 174.900 -0.216 0.000 0.977 22 G CA 0.517 45.526 45.100 -0.152 0.000 0.641 22 G HN 0.380 nan 8.290 nan 0.000 0.533 23 Y N 2.436 122.810 120.300 0.123 0.000 2.367 23 Y HA 0.536 5.079 4.550 -0.011 0.000 0.342 23 Y C 1.218 177.246 175.900 0.214 0.000 0.979 23 Y CA -0.254 57.896 58.100 0.083 0.000 1.161 23 Y CB 1.206 39.572 38.460 -0.158 0.000 1.155 23 Y HN 0.365 nan 8.280 nan 0.000 0.503 24 S N 2.360 118.216 115.700 0.259 0.000 2.589 24 S HA 0.002 4.465 4.470 -0.011 0.000 0.265 24 S C 1.138 175.937 174.600 0.333 0.000 1.342 24 S CA -0.731 57.620 58.200 0.252 0.000 1.005 24 S CB 0.758 64.061 63.200 0.171 0.000 0.909 24 S HN 0.732 nan 8.310 nan 0.000 0.555 25 L N 2.560 123.963 121.223 0.298 0.000 2.081 25 L HA 0.042 4.375 4.340 -0.011 0.000 0.212 25 L C 2.509 179.542 176.870 0.272 0.000 1.080 25 L CA 2.420 57.443 54.840 0.306 0.000 0.754 25 L CB -1.641 40.526 42.059 0.181 0.000 0.893 25 L HN 1.030 nan 8.230 nan 0.000 0.433 26 G N -1.363 107.582 108.800 0.242 0.000 2.450 26 G HA2 -0.343 3.610 3.960 -0.011 0.000 0.220 26 G HA3 -0.343 3.610 3.960 -0.011 0.000 0.220 26 G C 1.408 176.440 174.900 0.220 0.000 1.130 26 G CA 1.084 46.351 45.100 0.278 0.000 0.760 26 G HN 0.525 nan 8.290 nan 0.000 0.557 27 N N -0.042 118.759 118.700 0.169 0.000 2.084 27 N HA -0.123 4.610 4.740 -0.011 0.000 0.190 27 N C 1.851 177.238 175.510 -0.205 0.000 1.030 27 N CA 1.554 54.638 53.050 0.056 0.000 0.849 27 N CB -0.278 38.178 38.487 -0.051 0.000 1.012 27 N HN 0.620 nan 8.380 nan 0.000 0.423 28 W N 0.475 121.711 121.300 -0.106 0.000 2.381 28 W HA -0.031 4.622 4.660 -0.011 0.000 0.301 28 W C 2.090 178.471 176.519 -0.229 0.000 1.205 28 W CA 0.255 57.447 57.345 -0.254 0.000 1.285 28 W CB -0.718 28.604 29.460 -0.229 0.000 1.133 28 W HN -0.143 nan 8.180 nan 0.000 0.521 29 V N -0.443 119.510 119.914 0.064 0.000 2.343 29 V HA -0.339 3.774 4.120 -0.011 0.000 0.247 29 V C 2.163 178.075 176.094 -0.304 0.000 1.051 29 V CA 1.724 64.020 62.300 -0.007 0.000 1.036 29 V CB -1.247 30.642 31.823 0.110 0.000 0.654 29 V HN 0.431 nan 8.190 nan 0.000 0.451 30 c N 0.328 118.596 118.600 -0.553 0.000 2.446 30 c HA -0.064 4.500 4.570 -0.011 0.000 0.277 30 c C 3.106 176.883 174.090 -0.523 0.000 1.275 30 c CA 0.817 56.532 56.329 -1.024 0.000 1.727 30 c CB -1.184 40.965 42.510 -0.602 0.000 2.010 30 c HN 0.584 nan 8.230 nan 0.000 0.486 31 A N 0.493 123.168 122.820 -0.241 0.000 1.883 31 A HA 0.046 4.360 4.320 -0.011 0.000 0.217 31 A C 2.488 179.936 177.584 -0.227 0.000 1.186 31 A CA 2.411 54.343 52.037 -0.176 0.000 0.624 31 A CB -1.260 17.505 19.000 -0.391 0.000 0.822 31 A HN 0.845 nan 8.150 nan 0.000 0.444 32 A N 0.010 122.693 122.820 -0.228 0.000 1.883 32 A HA -0.198 4.115 4.320 -0.011 0.000 0.217 32 A C 2.069 179.486 177.584 -0.278 0.000 1.186 32 A CA 2.573 54.532 52.037 -0.129 0.000 0.624 32 A CB -0.487 18.534 19.000 0.036 0.000 0.822 32 A HN 0.509 nan 8.150 nan 0.000 0.444 33 K N -0.463 119.564 120.400 -0.622 0.000 2.001 33 K HA -0.150 4.164 4.320 -0.011 0.000 0.214 33 K C 1.302 177.390 176.600 -0.853 0.000 1.050 33 K CA 2.130 57.666 56.287 -1.252 0.000 0.934 33 K CB -0.747 30.702 32.500 -1.752 0.000 0.718 33 K HN 0.359 nan 8.250 nan 0.000 0.443 34 F N 1.035 120.775 119.950 -0.351 0.000 2.615 34 F HA 0.132 4.654 4.527 -0.009 0.000 0.297 34 F C 2.097 177.833 175.800 -0.105 0.000 1.124 34 F CA 0.507 58.394 58.000 -0.189 0.000 1.451 34 F CB -0.079 38.839 39.000 -0.137 0.000 1.103 34 F HN 0.112 nan 8.300 nan 0.000 0.569 35 E N -0.206 120.010 120.200 0.028 0.000 2.060 35 E HA -0.050 4.293 4.350 -0.011 0.000 0.189 35 E C 2.047 178.669 176.600 0.035 0.000 0.974 35 E CA 1.627 58.069 56.400 0.069 0.000 0.808 35 E CB -0.277 29.473 29.700 0.083 0.000 0.768 35 E HN 0.373 nan 8.360 nan 0.000 0.453 36 S N -0.904 114.783 115.700 -0.020 0.000 2.733 36 S HA 0.089 4.552 4.470 -0.011 0.000 0.247 36 S C 0.542 175.118 174.600 -0.040 0.000 1.043 36 S CA 0.191 58.392 58.200 0.002 0.000 1.066 36 S CB -0.002 63.227 63.200 0.047 0.000 1.045 36 S HN 0.296 nan 8.310 nan 0.000 0.586 37 N N 0.858 119.448 118.700 -0.184 0.000 2.754 37 N HA -0.219 4.515 4.740 -0.011 0.000 0.248 37 N C -0.799 174.616 175.510 -0.159 0.000 1.093 37 N CA 0.748 53.617 53.050 -0.302 0.000 0.699 37 N CB -1.231 37.182 38.487 -0.123 0.000 1.016 37 N HN 0.448 nan 8.380 nan 0.000 0.552 38 F N -1.816 118.120 119.950 -0.023 0.000 2.988 38 F HA -0.217 4.303 4.527 -0.011 0.000 0.287 38 F C 0.598 176.477 175.800 0.130 0.000 0.781 38 F CA 1.186 59.213 58.000 0.045 0.000 1.221 38 F CB -2.337 36.711 39.000 0.079 0.000 1.392 38 F HN 0.427 nan 8.300 nan 0.000 0.425 39 N N 0.321 119.166 118.700 0.242 0.000 2.476 39 N HA 0.281 5.015 4.740 -0.011 0.000 0.257 39 N C 1.255 176.868 175.510 0.172 0.000 0.970 39 N CA 0.614 53.780 53.050 0.192 0.000 0.938 39 N CB 1.079 39.639 38.487 0.121 0.000 1.144 39 N HN 0.201 nan 8.380 nan 0.000 0.500 40 T N 0.884 115.560 114.554 0.204 0.000 2.881 40 T HA -0.169 4.175 4.350 -0.011 0.000 0.270 40 T C 1.109 175.889 174.700 0.133 0.000 1.068 40 T CA 1.168 63.373 62.100 0.175 0.000 1.131 40 T CB -0.041 68.948 68.868 0.201 0.000 0.871 40 T HN 0.602 nan 8.240 nan 0.000 0.479 41 Q N 0.836 120.704 119.800 0.114 0.000 2.320 41 Q HA 0.487 4.820 4.340 -0.011 0.000 0.201 41 Q C 0.749 176.801 176.000 0.088 0.000 0.910 41 Q CA -0.224 55.638 55.803 0.099 0.000 0.946 41 Q CB 0.202 28.986 28.738 0.078 0.000 1.062 41 Q HN 0.690 nan 8.270 nan 0.000 0.503 42 A N 1.776 124.645 122.820 0.082 0.000 2.477 42 A HA 0.302 4.615 4.320 -0.011 0.000 0.246 42 A C 0.390 177.987 177.584 0.022 0.000 1.078 42 A CA 0.199 52.267 52.037 0.051 0.000 0.770 42 A CB 0.155 19.185 19.000 0.051 0.000 1.011 42 A HN 0.226 nan 8.150 nan 0.000 0.494 43 T N 0.196 114.731 114.554 -0.032 0.000 2.900 43 T HA 0.707 5.050 4.350 -0.011 0.000 0.295 43 T C -0.841 173.785 174.700 -0.122 0.000 1.044 43 T CA -0.964 61.046 62.100 -0.151 0.000 0.995 43 T CB 1.449 70.209 68.868 -0.180 0.000 1.072 43 T HN 0.593 nan 8.240 nan 0.000 0.473 44 N N 0.167 118.766 118.700 -0.169 0.000 2.503 44 N HA 0.491 5.225 4.740 -0.011 0.000 0.287 44 N C -1.282 174.162 175.510 -0.110 0.000 1.096 44 N CA -0.774 52.218 53.050 -0.096 0.000 0.936 44 N CB 2.176 40.638 38.487 -0.041 0.000 1.570 44 N HN 0.625 nan 8.380 nan 0.000 0.504 45 R N 1.710 122.164 120.500 -0.078 0.000 2.410 45 R HA 0.404 4.737 4.340 -0.011 0.000 0.288 45 R C -0.609 175.674 176.300 -0.028 0.000 1.051 45 R CA -0.256 55.809 56.100 -0.059 0.000 1.021 45 R CB 0.333 30.608 30.300 -0.041 0.000 1.032 45 R HN 0.513 nan 8.270 nan 0.000 0.481 46 N N 0.780 119.471 118.700 -0.015 0.000 2.459 46 N HA 0.134 4.868 4.740 -0.011 0.000 0.288 46 N C 0.374 175.885 175.510 0.002 0.000 1.186 46 N CA -0.079 52.973 53.050 0.002 0.000 0.917 46 N CB 1.649 40.147 38.487 0.018 0.000 1.219 46 N HN 0.731 nan 8.380 nan 0.000 0.525 47 T N -1.943 112.615 114.554 0.006 0.000 2.759 47 T HA -0.218 4.125 4.350 -0.011 0.000 0.269 47 T C 0.962 175.662 174.700 0.001 0.000 1.042 47 T CA 1.422 63.524 62.100 0.004 0.000 1.140 47 T CB -0.300 68.572 68.868 0.007 0.000 0.864 47 T HN 0.643 nan 8.240 nan 0.000 0.455 48 D N 1.423 121.825 120.400 0.003 0.000 2.363 48 D HA 0.176 4.809 4.640 -0.011 0.000 0.226 48 D C 1.671 177.963 176.300 -0.014 0.000 1.020 48 D CA 0.752 54.749 54.000 -0.005 0.000 0.892 48 D CB -0.768 40.030 40.800 -0.003 0.000 0.900 48 D HN 0.633 nan 8.370 nan 0.000 0.531 49 G N -0.018 108.777 108.800 -0.009 0.000 2.234 49 G HA2 -0.288 3.666 3.960 -0.011 0.000 0.235 49 G HA3 -0.288 3.666 3.960 -0.011 0.000 0.235 49 G C 0.489 175.386 174.900 -0.005 0.000 0.997 49 G CA 0.383 45.477 45.100 -0.010 0.000 0.623 49 G HN 0.813 nan 8.290 nan 0.000 0.514 50 S N -0.173 115.525 115.700 -0.004 0.000 2.624 50 S HA 0.723 5.187 4.470 -0.011 0.000 0.263 50 S C 0.017 174.627 174.600 0.017 0.000 1.287 50 S CA 0.778 58.988 58.200 0.016 0.000 0.990 50 S CB 1.929 65.138 63.200 0.015 0.000 0.950 50 S HN 0.747 nan 8.310 nan 0.000 0.561 51 T N 1.140 115.716 114.554 0.036 0.000 2.900 51 T HA 0.476 4.820 4.350 -0.011 0.000 0.295 51 T C -1.583 173.033 174.700 -0.140 0.000 1.044 51 T CA -0.745 61.284 62.100 -0.119 0.000 0.995 51 T CB 1.438 70.135 68.868 -0.285 0.000 1.072 51 T HN 0.632 nan 8.240 nan 0.000 0.473 52 D N 1.304 121.575 120.400 -0.216 0.000 2.177 52 D HA 0.432 5.066 4.640 -0.011 0.000 0.247 52 D C -0.933 175.216 176.300 -0.250 0.000 1.063 52 D CA -0.027 53.931 54.000 -0.070 0.000 0.867 52 D CB 1.203 42.013 40.800 0.016 0.000 1.168 52 D HN 0.415 nan 8.370 nan 0.000 0.445 53 Y N 0.076 120.435 120.300 0.099 0.000 2.462 53 Y HA 0.502 5.045 4.550 -0.012 0.000 0.346 53 Y C 1.114 177.065 175.900 0.086 0.000 0.976 53 Y CA -0.338 57.813 58.100 0.084 0.000 1.044 53 Y CB 2.200 40.705 38.460 0.076 0.000 1.230 53 Y HN 0.655 nan 8.280 nan 0.000 0.455 54 G N 1.801 110.734 108.800 0.222 0.000 2.693 54 G HA2 -0.307 3.646 3.960 -0.011 0.000 0.226 54 G HA3 -0.307 3.646 3.960 -0.011 0.000 0.226 54 G C 0.595 175.567 174.900 0.121 0.000 1.354 54 G CA -0.013 45.182 45.100 0.159 0.000 0.873 54 G HN 0.873 nan 8.290 nan 0.000 0.562 55 I N -0.253 120.374 120.570 0.096 0.000 2.454 55 I HA 0.012 4.175 4.170 -0.011 0.000 0.254 55 I C 2.092 178.235 176.117 0.043 0.000 1.156 55 I CA 1.566 62.907 61.300 0.069 0.000 1.433 55 I CB -0.129 37.889 38.000 0.030 0.000 1.082 55 I HN 0.383 nan 8.210 nan 0.000 0.432 56 L N 0.101 121.366 121.223 0.070 0.000 2.728 56 L HA 0.184 4.518 4.340 -0.011 0.000 0.238 56 L C 0.144 177.202 176.870 0.313 0.000 1.143 56 L CA -0.115 54.790 54.840 0.108 0.000 0.937 56 L CB 0.222 42.321 42.059 0.066 0.000 1.225 56 L HN 0.181 nan 8.230 nan 0.000 0.507 57 Q N 1.111 121.046 119.800 0.224 0.000 2.452 57 Q HA -0.181 4.152 4.340 -0.011 0.000 0.318 57 Q C -0.189 175.958 176.000 0.246 0.000 1.386 57 Q CA 0.925 56.858 55.803 0.215 0.000 0.872 57 Q CB -1.719 27.133 28.738 0.190 0.000 1.151 57 Q HN 0.488 nan 8.270 nan 0.000 0.417 58 I N 1.089 121.814 120.570 0.258 0.000 2.496 58 I HA 0.047 4.210 4.170 -0.011 0.000 0.285 58 I C 1.340 177.649 176.117 0.320 0.000 1.080 58 I CA 0.056 61.495 61.300 0.232 0.000 1.404 58 I CB 0.482 38.595 38.000 0.187 0.000 1.403 58 I HN 0.163 nan 8.210 nan 0.000 0.539 59 N N 3.933 122.848 118.700 0.359 0.000 2.520 59 N HA -0.004 4.730 4.740 -0.011 0.000 0.273 59 N C 1.044 176.788 175.510 0.389 0.000 1.155 59 N CA -0.052 53.216 53.050 0.364 0.000 0.967 59 N CB 1.247 39.943 38.487 0.349 0.000 1.092 59 N HN 0.717 nan 8.380 nan 0.000 0.457 60 S N 3.344 119.222 115.700 0.297 0.000 2.481 60 S HA -0.099 4.365 4.470 -0.011 0.000 0.231 60 S C 1.754 176.364 174.600 0.017 0.000 0.996 60 S CA 0.365 58.685 58.200 0.199 0.000 0.942 60 S CB -0.010 63.343 63.200 0.255 0.000 0.768 60 S HN 0.702 nan 8.310 nan 0.000 0.520 61 R N -0.297 120.165 120.500 -0.063 0.000 2.152 61 R HA -0.005 4.328 4.340 -0.011 0.000 0.232 61 R C 1.075 176.925 176.300 -0.751 0.000 1.117 61 R CA 1.789 57.645 56.100 -0.406 0.000 0.981 61 R CB -0.128 29.884 30.300 -0.479 0.000 0.870 61 R HN 0.650 nan 8.270 nan 0.000 0.451 62 W N -3.149 117.981 121.300 -0.284 0.000 3.792 62 W HA 0.241 4.894 4.660 -0.012 0.000 0.217 62 W C 1.172 177.281 176.519 -0.683 0.000 1.098 62 W CA -0.675 56.286 57.345 -0.640 0.000 1.657 62 W CB -0.356 28.406 29.460 -1.163 0.000 0.773 62 W HN -0.028 nan 8.180 nan 0.000 0.836 63 W N 0.568 122.001 121.300 0.222 0.000 2.704 63 W HA 0.257 4.911 4.660 -0.011 0.000 0.266 63 W C 0.931 177.486 176.519 0.059 0.000 1.266 63 W CA 0.273 57.692 57.345 0.123 0.000 1.377 63 W CB -0.414 29.110 29.460 0.105 0.000 1.082 63 W HN -0.260 nan 8.180 nan 0.000 0.608 64 c N -1.261 117.457 118.600 0.196 0.000 3.236 64 c HA 0.555 5.118 4.570 -0.011 0.000 0.312 64 c C -0.611 173.481 174.090 0.003 0.000 1.374 64 c CA -1.302 55.074 56.329 0.079 0.000 1.455 64 c CB 1.235 43.768 42.510 0.039 0.000 1.834 64 c HN 0.248 nan 8.230 nan 0.000 0.460 65 N N 0.927 119.601 118.700 -0.044 0.000 2.417 65 N HA 0.320 5.054 4.740 -0.011 0.000 0.274 65 N C -0.630 174.825 175.510 -0.092 0.000 0.987 65 N CA -0.053 52.964 53.050 -0.056 0.000 0.912 65 N CB 1.451 39.911 38.487 -0.045 0.000 1.177 65 N HN 0.926 nan 8.380 nan 0.000 0.490 66 D N 2.626 122.989 120.400 -0.062 0.000 2.469 66 D HA 0.151 4.785 4.640 -0.011 0.000 0.213 66 D C 1.078 177.373 176.300 -0.008 0.000 1.135 66 D CA 0.175 54.142 54.000 -0.054 0.000 0.834 66 D CB -0.158 40.654 40.800 0.020 0.000 1.009 66 D HN 0.783 nan 8.370 nan 0.000 0.507 67 G N 2.174 110.963 108.800 -0.017 0.000 2.168 67 G HA2 -0.368 3.585 3.960 -0.011 0.000 0.257 67 G HA3 -0.368 3.585 3.960 -0.011 0.000 0.257 67 G C 0.671 175.569 174.900 -0.003 0.000 0.997 67 G CA 0.527 45.620 45.100 -0.013 0.000 0.708 67 G HN 0.692 nan 8.290 nan 0.000 0.520 68 R N -1.541 118.963 120.500 0.006 0.000 2.559 68 R HA 0.397 4.730 4.340 -0.011 0.000 0.448 68 R C -0.455 175.846 176.300 0.001 0.000 0.953 68 R CA 0.121 56.226 56.100 0.008 0.000 1.086 68 R CB -0.148 30.168 30.300 0.027 0.000 1.491 68 R HN 0.139 nan 8.270 nan 0.000 0.597 69 T N 2.342 116.885 114.554 -0.019 0.000 3.317 69 T HA 0.310 4.654 4.350 -0.011 0.000 0.361 69 T C -2.710 171.943 174.700 -0.079 0.000 1.499 69 T CA -1.314 60.759 62.100 -0.044 0.000 1.529 69 T CB 1.558 70.401 68.868 -0.042 0.000 0.997 69 T HN 0.027 nan 8.240 nan 0.000 0.624 70 P HA 0.244 nan 4.420 nan 0.000 0.255 70 P C 1.098 178.328 177.300 -0.118 0.000 1.173 70 P CA 1.214 64.266 63.100 -0.080 0.000 0.780 70 P CB 0.034 31.698 31.700 -0.061 0.000 0.758 71 G N 2.005 110.723 108.800 -0.137 0.000 2.179 71 G HA2 -0.232 3.722 3.960 -0.011 0.000 0.220 71 G HA3 -0.232 3.722 3.960 -0.011 0.000 0.220 71 G C 0.490 175.219 174.900 -0.284 0.000 0.990 71 G CA 0.025 45.010 45.100 -0.192 0.000 0.646 71 G HN 0.743 nan 8.290 nan 0.000 0.517 72 S N -0.190 115.362 115.700 -0.247 0.000 2.563 72 S HA 0.392 4.855 4.470 -0.011 0.000 0.284 72 S C 1.687 176.127 174.600 -0.267 0.000 1.331 72 S CA 0.660 58.687 58.200 -0.287 0.000 1.047 72 S CB 0.604 63.705 63.200 -0.166 0.000 0.859 72 S HN 0.397 nan 8.310 nan 0.000 0.514 73 R N 1.905 122.224 120.500 -0.300 0.000 2.254 73 R HA 0.105 4.438 4.340 -0.011 0.000 0.193 73 R C 0.329 176.568 176.300 -0.101 0.000 0.929 73 R CA 0.302 56.289 56.100 -0.187 0.000 1.038 73 R CB -0.619 29.589 30.300 -0.153 0.000 1.009 73 R HN 0.845 nan 8.270 nan 0.000 0.512 74 N N 1.551 120.201 118.700 -0.084 0.000 2.705 74 N HA -0.177 4.556 4.740 -0.011 0.000 0.255 74 N C 0.382 175.909 175.510 0.028 0.000 1.008 74 N CA 0.151 53.194 53.050 -0.011 0.000 0.742 74 N CB -1.172 37.306 38.487 -0.016 0.000 0.906 74 N HN 0.253 nan 8.380 nan 0.000 0.541 75 L N -1.420 119.825 121.223 0.037 0.000 2.275 75 L HA -0.120 4.214 4.340 -0.011 0.000 0.215 75 L C 1.978 178.973 176.870 0.208 0.000 1.119 75 L CA 1.098 55.997 54.840 0.099 0.000 0.790 75 L CB -0.160 41.906 42.059 0.011 0.000 0.919 75 L HN 0.491 nan 8.230 nan 0.000 0.443 76 c N -0.326 118.429 118.600 0.258 0.000 2.697 76 c HA 0.139 4.702 4.570 -0.011 0.000 0.267 76 c C 0.894 175.044 174.090 0.101 0.000 1.278 76 c CA -0.509 55.937 56.329 0.195 0.000 1.708 76 c CB -1.764 40.868 42.510 0.204 0.000 1.860 76 c HN 0.623 nan 8.230 nan 0.000 0.589 77 N N 1.140 119.888 118.700 0.081 0.000 2.671 77 N HA -0.171 4.562 4.740 -0.011 0.000 0.261 77 N C -0.777 174.746 175.510 0.023 0.000 1.053 77 N CA 0.863 53.936 53.050 0.040 0.000 0.732 77 N CB -1.052 37.455 38.487 0.032 0.000 0.887 77 N HN 0.774 nan 8.380 nan 0.000 0.546 78 I N -4.374 116.206 120.570 0.017 0.000 2.841 78 I HA 0.652 4.816 4.170 -0.011 0.000 0.298 78 I C -2.794 173.304 176.117 -0.033 0.000 1.304 78 I CA -2.413 58.883 61.300 -0.007 0.000 1.019 78 I CB 2.666 40.662 38.000 -0.006 0.000 1.282 78 I HN -0.266 nan 8.210 nan 0.000 0.432 79 P HA 0.175 nan 4.420 nan 0.000 0.279 79 P C 0.495 177.702 177.300 -0.156 0.000 1.239 79 P CA -0.231 62.813 63.100 -0.092 0.000 0.789 79 P CB 1.480 33.136 31.700 -0.074 0.000 0.933 80 c N 1.580 120.009 118.600 -0.284 0.000 2.411 80 c HA -0.137 4.427 4.570 -0.011 0.000 0.279 80 c C 2.933 176.742 174.090 -0.469 0.000 1.288 80 c CA 1.800 57.802 56.329 -0.546 0.000 1.764 80 c CB -1.949 39.797 42.510 -1.273 0.000 1.974 80 c HN 0.706 nan 8.230 nan 0.000 0.498 81 S N 1.922 117.441 115.700 -0.301 0.000 2.440 81 S HA -0.125 4.339 4.470 -0.011 0.000 0.238 81 S C 1.869 176.433 174.600 -0.060 0.000 1.010 81 S CA 1.313 59.438 58.200 -0.125 0.000 0.972 81 S CB -0.495 62.667 63.200 -0.064 0.000 0.774 81 S HN 0.678 nan 8.310 nan 0.000 0.501 82 A N 1.691 124.467 122.820 -0.073 0.000 2.067 82 A HA 0.233 4.546 4.320 -0.011 0.000 0.219 82 A C 2.093 179.666 177.584 -0.019 0.000 1.158 82 A CA 0.957 52.971 52.037 -0.038 0.000 0.661 82 A CB -0.686 18.289 19.000 -0.042 0.000 0.801 82 A HN 0.587 nan 8.150 nan 0.000 0.452 83 L N -0.840 120.374 121.223 -0.014 0.000 2.554 83 L HA 0.073 4.407 4.340 -0.011 0.000 0.226 83 L C 1.554 178.470 176.870 0.077 0.000 1.137 83 L CA 0.175 55.034 54.840 0.032 0.000 0.863 83 L CB -0.210 41.892 42.059 0.072 0.000 0.985 83 L HN 0.340 nan 8.230 nan 0.000 0.451 84 L N -1.705 119.565 121.223 0.078 0.000 2.554 84 L HA 0.129 4.462 4.340 -0.011 0.000 0.225 84 L C 1.459 178.378 176.870 0.081 0.000 1.104 84 L CA -0.161 54.741 54.840 0.104 0.000 0.866 84 L CB 0.069 42.200 42.059 0.119 0.000 1.047 84 L HN 0.088 nan 8.230 nan 0.000 0.468 85 S N 0.201 115.935 115.700 0.058 0.000 2.569 85 S HA -0.047 4.416 4.470 -0.011 0.000 0.274 85 S C 1.528 176.178 174.600 0.084 0.000 1.353 85 S CA 0.214 58.446 58.200 0.053 0.000 1.023 85 S CB 0.917 64.135 63.200 0.031 0.000 0.876 85 S HN 0.397 nan 8.310 nan 0.000 0.540 86 S N 1.448 117.192 115.700 0.074 0.000 2.515 86 S HA -0.010 4.454 4.470 -0.011 0.000 0.231 86 S C 0.305 175.001 174.600 0.161 0.000 0.987 86 S CA 0.324 58.579 58.200 0.092 0.000 0.936 86 S CB -0.256 62.952 63.200 0.014 0.000 0.766 86 S HN 0.768 nan 8.310 nan 0.000 0.528 87 D N 2.015 122.485 120.400 0.117 0.000 2.359 87 D HA 0.219 4.853 4.640 -0.011 0.000 0.230 87 D C 0.893 177.224 176.300 0.052 0.000 1.118 87 D CA -0.859 53.213 54.000 0.120 0.000 0.844 87 D CB 0.718 41.563 40.800 0.074 0.000 1.059 87 D HN 0.421 nan 8.370 nan 0.000 0.493 88 I N 0.966 121.555 120.570 0.033 0.000 3.680 88 I HA 0.014 4.178 4.170 -0.011 0.000 0.306 88 I C 1.005 176.878 176.117 -0.408 0.000 1.260 88 I CA -0.164 61.047 61.300 -0.149 0.000 1.201 88 I CB -0.262 37.613 38.000 -0.207 0.000 1.009 88 I HN 0.079 nan 8.210 nan 0.000 0.467 89 T N 1.851 116.128 114.554 -0.461 0.000 2.635 89 T HA -0.208 4.135 4.350 -0.011 0.000 0.267 89 T C 2.182 176.635 174.700 -0.411 0.000 1.040 89 T CA 2.061 63.762 62.100 -0.665 0.000 1.156 89 T CB -0.280 68.385 68.868 -0.339 0.000 0.863 89 T HN 0.651 nan 8.240 nan 0.000 0.430 90 A N 1.268 123.950 122.820 -0.230 0.000 1.908 90 A HA -0.113 4.200 4.320 -0.011 0.000 0.218 90 A C 2.641 180.129 177.584 -0.161 0.000 1.181 90 A CA 2.058 54.003 52.037 -0.154 0.000 0.627 90 A CB -0.928 18.021 19.000 -0.086 0.000 0.818 90 A HN 0.442 nan 8.150 nan 0.000 0.445 91 S N -0.508 115.091 115.700 -0.168 0.000 2.356 91 S HA -0.131 4.332 4.470 -0.011 0.000 0.223 91 S C 1.913 176.380 174.600 -0.221 0.000 1.032 91 S CA 1.452 59.568 58.200 -0.139 0.000 1.005 91 S CB -0.484 62.650 63.200 -0.110 0.000 0.867 91 S HN 0.351 nan 8.310 nan 0.000 0.449 92 V N 2.923 122.620 119.914 -0.361 0.000 2.343 92 V HA -0.178 3.936 4.120 -0.011 0.000 0.247 92 V C 2.143 177.993 176.094 -0.406 0.000 1.051 92 V CA 1.602 63.625 62.300 -0.461 0.000 1.036 92 V CB -0.810 30.629 31.823 -0.640 0.000 0.654 92 V HN 0.407 nan 8.190 nan 0.000 0.451 93 N N -0.608 117.892 118.700 -0.333 0.000 2.120 93 N HA -0.168 4.565 4.740 -0.011 0.000 0.188 93 N C 1.860 177.264 175.510 -0.178 0.000 1.024 93 N CA 1.752 54.657 53.050 -0.241 0.000 0.852 93 N CB -0.860 37.524 38.487 -0.172 0.000 1.003 93 N HN 0.550 nan 8.380 nan 0.000 0.424 94 c N 0.903 119.417 118.600 -0.143 0.000 2.446 94 c HA 0.141 4.704 4.570 -0.011 0.000 0.277 94 c C 2.746 176.734 174.090 -0.170 0.000 1.275 94 c CA 0.996 57.264 56.329 -0.102 0.000 1.727 94 c CB -1.232 41.252 42.510 -0.043 0.000 2.010 94 c HN 0.467 nan 8.230 nan 0.000 0.486 95 A N 0.227 122.968 122.820 -0.132 0.000 1.940 95 A HA -0.196 4.118 4.320 -0.011 0.000 0.219 95 A C 2.193 179.763 177.584 -0.024 0.000 1.176 95 A CA 1.833 53.884 52.037 0.023 0.000 0.631 95 A CB -0.578 18.420 19.000 -0.003 0.000 0.814 95 A HN 0.769 nan 8.150 nan 0.000 0.446 96 K N -0.249 120.011 120.400 -0.233 0.000 2.147 96 K HA -0.109 4.205 4.320 -0.011 0.000 0.205 96 K C 1.999 178.606 176.600 0.010 0.000 1.049 96 K CA 1.378 57.511 56.287 -0.257 0.000 0.936 96 K CB -0.104 32.071 32.500 -0.542 0.000 0.722 96 K HN 0.411 nan 8.250 nan 0.000 0.446 97 K N 0.707 121.076 120.400 -0.053 0.000 2.031 97 K HA -0.050 4.263 4.320 -0.011 0.000 0.205 97 K C 2.160 178.697 176.600 -0.106 0.000 1.049 97 K CA 1.035 57.322 56.287 -0.001 0.000 0.939 97 K CB -0.135 32.389 32.500 0.040 0.000 0.717 97 K HN 0.120 nan 8.250 nan 0.000 0.438 98 I N 0.751 121.064 120.570 -0.428 0.000 2.099 98 I HA -0.270 3.894 4.170 -0.011 0.000 0.239 98 I C 2.419 178.408 176.117 -0.214 0.000 1.066 98 I CA 1.047 61.914 61.300 -0.720 0.000 1.324 98 I CB -0.437 36.951 38.000 -1.019 0.000 1.037 98 I HN -0.052 nan 8.210 nan 0.000 0.401 99 V N 0.166 120.121 119.914 0.069 0.000 2.828 99 V HA -0.229 3.884 4.120 -0.011 0.000 0.260 99 V C 2.109 178.308 176.094 0.175 0.000 1.101 99 V CA 2.175 64.597 62.300 0.203 0.000 1.123 99 V CB -0.175 31.921 31.823 0.456 0.000 0.704 99 V HN 0.384 nan 8.190 nan 0.000 0.493 100 S N -0.840 114.958 115.700 0.163 0.000 2.575 100 S HA 0.001 4.464 4.470 -0.011 0.000 0.215 100 S C 1.292 175.952 174.600 0.099 0.000 0.966 100 S CA 0.531 58.817 58.200 0.143 0.000 0.911 100 S CB -0.064 63.236 63.200 0.167 0.000 0.780 100 S HN 0.704 nan 8.310 nan 0.000 0.514 101 D N 1.090 121.542 120.400 0.085 0.000 2.392 101 D HA 0.096 4.729 4.640 -0.011 0.000 0.228 101 D C 1.472 177.798 176.300 0.043 0.000 1.003 101 D CA 1.048 55.103 54.000 0.091 0.000 0.917 101 D CB -0.203 40.689 40.800 0.152 0.000 0.890 101 D HN 0.462 nan 8.370 nan 0.000 0.532 102 G N -0.224 108.602 108.800 0.043 0.000 2.278 102 G HA2 -0.247 3.706 3.960 -0.011 0.000 0.210 102 G HA3 -0.247 3.706 3.960 -0.011 0.000 0.210 102 G C 0.976 175.895 174.900 0.031 0.000 1.000 102 G CA 0.044 45.163 45.100 0.032 0.000 0.635 102 G HN 0.357 nan 8.290 nan 0.000 0.495 103 N N 1.637 120.348 118.700 0.018 0.000 2.203 103 N HA 0.342 5.076 4.740 -0.011 0.000 0.207 103 N C 1.580 177.115 175.510 0.042 0.000 1.130 103 N CA 1.096 54.160 53.050 0.024 0.000 0.861 103 N CB 1.186 39.667 38.487 -0.009 0.000 1.005 103 N HN 1.188 nan 8.380 nan 0.000 0.507 104 G N 2.190 111.024 108.800 0.056 0.000 2.582 104 G HA2 -0.353 3.601 3.960 -0.011 0.000 0.288 104 G HA3 -0.353 3.601 3.960 -0.011 0.000 0.288 104 G C 0.677 175.475 174.900 -0.170 0.000 1.247 104 G CA 0.289 45.427 45.100 0.064 0.000 0.972 104 G HN 0.243 nan 8.290 nan 0.000 0.557 105 M N 1.024 120.262 119.600 -0.603 0.000 2.618 105 M HA 0.076 4.550 4.480 -0.011 0.000 0.240 105 M C 2.006 178.194 176.300 -0.186 0.000 1.123 105 M CA 0.725 55.542 55.300 -0.805 0.000 1.060 105 M CB -0.330 30.843 32.600 -2.378 0.000 1.535 105 M HN 0.530 nan 8.290 nan 0.000 0.507 106 N N 0.927 119.664 118.700 0.063 0.000 2.520 106 N HA -0.061 4.672 4.740 -0.011 0.000 0.185 106 N C 1.682 177.256 175.510 0.107 0.000 1.068 106 N CA 0.812 54.031 53.050 0.280 0.000 0.911 106 N CB -0.041 38.578 38.487 0.220 0.000 0.961 106 N HN 0.328 nan 8.380 nan 0.000 0.446 107 A N 0.262 123.034 122.820 -0.080 0.000 2.019 107 A HA -0.115 4.198 4.320 -0.011 0.000 0.219 107 A C 0.195 177.561 177.584 -0.363 0.000 1.164 107 A CA 0.677 52.519 52.037 -0.326 0.000 0.644 107 A CB -0.133 18.450 19.000 -0.694 0.000 0.805 107 A HN 0.342 nan 8.150 nan 0.000 0.449 108 W N -0.134 121.162 121.300 -0.005 0.000 2.283 108 W HA 0.360 5.013 4.660 -0.010 0.000 0.317 108 W C 1.065 177.656 176.519 0.120 0.000 1.042 108 W CA -0.812 56.559 57.345 0.042 0.000 1.348 108 W CB 1.053 30.514 29.460 0.000 0.000 1.216 108 W HN 0.040 nan 8.180 nan 0.000 0.404 109 V N 4.794 124.837 119.914 0.215 0.000 2.392 109 V HA -0.319 3.794 4.120 -0.011 0.000 0.249 109 V C 2.032 178.214 176.094 0.146 0.000 1.059 109 V CA 3.002 65.393 62.300 0.152 0.000 1.051 109 V CB -0.317 31.558 31.823 0.086 0.000 0.658 109 V HN 0.598 nan 8.190 nan 0.000 0.455 110 A N -1.207 121.724 122.820 0.184 0.000 1.933 110 A HA -0.255 4.059 4.320 -0.011 0.000 0.218 110 A C 1.924 179.585 177.584 0.127 0.000 1.175 110 A CA 1.861 53.976 52.037 0.130 0.000 0.628 110 A CB -1.023 18.082 19.000 0.175 0.000 0.814 110 A HN 0.862 nan 8.150 nan 0.000 0.444 111 W N 0.614 121.954 121.300 0.067 0.000 2.354 111 W HA -0.170 4.483 4.660 -0.012 0.000 0.315 111 W C 2.425 178.951 176.519 0.012 0.000 1.206 111 W CA 2.078 59.429 57.345 0.009 0.000 1.290 111 W CB -0.297 29.135 29.460 -0.046 0.000 1.152 111 W HN 0.264 nan 8.180 nan 0.000 0.489 112 R N 0.168 120.687 120.500 0.032 0.000 2.083 112 R HA -0.211 4.123 4.340 -0.011 0.000 0.237 112 R C 1.788 177.943 176.300 -0.241 0.000 1.137 112 R CA 1.996 57.999 56.100 -0.163 0.000 0.951 112 R CB -0.680 29.683 30.300 0.104 0.000 0.851 112 R HN 0.216 nan 8.270 nan 0.000 0.434 113 N N -0.021 118.596 118.700 -0.139 0.000 2.376 113 N HA -0.050 4.684 4.740 -0.011 0.000 0.177 113 N C 1.084 176.470 175.510 -0.206 0.000 1.024 113 N CA 1.004 53.966 53.050 -0.147 0.000 0.893 113 N CB 0.177 38.608 38.487 -0.095 0.000 0.980 113 N HN 0.312 nan 8.380 nan 0.000 0.439 114 R N -1.686 118.666 120.500 -0.247 0.000 2.517 114 R HA 0.333 4.666 4.340 -0.011 0.000 0.265 114 R C 1.065 177.255 176.300 -0.183 0.000 0.921 114 R CA 0.022 55.946 56.100 -0.294 0.000 1.054 114 R CB 0.425 30.371 30.300 -0.591 0.000 1.340 114 R HN 0.113 nan 8.270 nan 0.000 0.551 115 c N 0.704 119.136 118.600 -0.281 0.000 2.464 115 c HA 0.187 4.751 4.570 -0.011 0.000 0.348 115 c C 1.047 174.858 174.090 -0.465 0.000 1.367 115 c CA -0.458 55.712 56.329 -0.265 0.000 2.012 115 c CB 0.030 42.379 42.510 -0.269 0.000 2.434 115 c HN 0.271 nan 8.230 nan 0.000 0.536 116 K N 1.319 121.150 120.400 -0.949 0.000 2.473 116 K HA 0.259 4.573 4.320 -0.011 0.000 0.277 116 K C 1.124 177.524 176.600 -0.333 0.000 1.052 116 K CA 1.229 57.001 56.287 -0.857 0.000 1.114 116 K CB -0.249 31.638 32.500 -1.022 0.000 0.869 116 K HN 0.659 nan 8.250 nan 0.000 0.481 117 G N 2.626 111.327 108.800 -0.165 0.000 2.155 117 G HA2 -0.300 3.654 3.960 -0.011 0.000 0.257 117 G HA3 -0.300 3.654 3.960 -0.011 0.000 0.257 117 G C 0.150 175.027 174.900 -0.038 0.000 0.983 117 G CA 0.789 45.848 45.100 -0.069 0.000 0.676 117 G HN 0.823 nan 8.290 nan 0.000 0.528 118 T N -2.953 111.588 114.554 -0.022 0.000 2.937 118 T HA 0.561 4.905 4.350 -0.011 0.000 0.283 118 T C -0.125 174.616 174.700 0.068 0.000 1.012 118 T CA 0.103 62.218 62.100 0.025 0.000 0.997 118 T CB 2.072 70.974 68.868 0.056 0.000 1.136 118 T HN 0.050 nan 8.240 nan 0.000 0.551 119 D N 1.066 121.506 120.400 0.067 0.000 2.498 119 D HA 0.171 4.804 4.640 -0.011 0.000 0.229 119 D C 1.580 177.955 176.300 0.126 0.000 1.188 119 D CA -0.265 53.776 54.000 0.069 0.000 1.028 119 D CB -0.236 40.578 40.800 0.022 0.000 1.087 119 D HN 0.532 nan 8.370 nan 0.000 0.510 120 V N 1.168 121.204 119.914 0.204 0.000 3.078 120 V HA -0.220 3.893 4.120 -0.011 0.000 0.265 120 V C 1.645 177.925 176.094 0.311 0.000 1.122 120 V CA 1.169 63.688 62.300 0.364 0.000 1.141 120 V CB -0.750 31.274 31.823 0.335 0.000 0.735 120 V HN 0.290 nan 8.190 nan 0.000 0.498 121 Q N 1.628 121.531 119.800 0.171 0.000 2.224 121 Q HA 0.112 4.445 4.340 -0.011 0.000 0.203 121 Q C 2.389 178.436 176.000 0.079 0.000 0.970 121 Q CA 1.756 57.636 55.803 0.128 0.000 0.865 121 Q CB -0.689 28.097 28.738 0.081 0.000 0.922 121 Q HN 0.750 nan 8.270 nan 0.000 0.445 122 A N -0.200 122.615 122.820 -0.008 0.000 2.024 122 A HA -0.176 4.137 4.320 -0.011 0.000 0.220 122 A C 1.355 178.814 177.584 -0.208 0.000 1.164 122 A CA 1.025 52.968 52.037 -0.157 0.000 0.643 122 A CB -0.891 17.933 19.000 -0.294 0.000 0.806 122 A HN 0.584 nan 8.150 nan 0.000 0.451 123 W N 0.019 121.361 121.300 0.070 0.000 2.595 123 W HA 0.069 4.721 4.660 -0.013 0.000 0.257 123 W C 1.649 178.209 176.519 0.069 0.000 1.267 123 W CA 0.864 58.257 57.345 0.080 0.000 1.300 123 W CB -0.083 29.434 29.460 0.095 0.000 1.120 123 W HN 0.498 nan 8.180 nan 0.000 0.618 124 I N -2.107 118.597 120.570 0.224 0.000 4.009 124 I HA 0.328 4.492 4.170 -0.011 0.000 0.331 124 I C 1.043 177.209 176.117 0.083 0.000 1.462 124 I CA -0.603 60.788 61.300 0.150 0.000 1.117 124 I CB -0.376 37.708 38.000 0.139 0.000 1.091 124 I HN -0.291 nan 8.210 nan 0.000 0.410 125 R N 2.022 122.553 120.500 0.051 0.000 2.679 125 R HA 0.261 4.595 4.340 -0.011 0.000 0.268 125 R C 1.282 177.593 176.300 0.019 0.000 1.044 125 R CA 1.449 57.560 56.100 0.019 0.000 1.105 125 R CB 0.440 30.731 30.300 -0.015 0.000 0.989 125 R HN 0.541 nan 8.270 nan 0.000 0.447 126 G N 2.181 110.990 108.800 0.014 0.000 2.212 126 G HA2 -0.311 3.642 3.960 -0.011 0.000 0.266 126 G HA3 -0.311 3.642 3.960 -0.011 0.000 0.266 126 G C -0.036 174.874 174.900 0.017 0.000 0.978 126 G CA 0.353 45.461 45.100 0.012 0.000 0.632 126 G HN 0.669 nan 8.290 nan 0.000 0.537 127 c N 1.411 120.025 118.600 0.024 0.000 2.401 127 c HA 0.665 5.228 4.570 -0.011 0.000 0.365 127 c C 0.973 175.072 174.090 0.016 0.000 1.250 127 c CA -0.957 55.385 56.329 0.021 0.000 2.131 127 c CB 0.774 43.301 42.510 0.029 0.000 2.445 127 c HN 0.469 nan 8.230 nan 0.000 0.550 128 R N 2.262 122.767 120.500 0.009 0.000 2.210 128 R HA 0.518 4.852 4.340 -0.011 0.000 0.338 128 R C -0.690 175.611 176.300 0.002 0.000 1.062 128 R CA -0.433 55.670 56.100 0.005 0.000 0.902 128 R CB 0.260 30.560 30.300 0.000 0.000 1.050 128 R HN 0.443 nan 8.270 nan 0.000 0.461 129 L N 0.000 121.226 121.223 0.004 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.840 54.840 0.000 0.000 0.813 129 L CB 0.000 42.066 42.059 0.011 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502