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 1kxw_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGDWVc 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 0.000 176.638 176.600 0.064 0.000 0.988 1 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 1 K CB 0.000 32.440 32.500 -0.100 0.000 1.064 2 V N 5.190 125.115 119.914 0.018 0.000 2.318 2 V HA 0.382 4.495 4.120 -0.012 0.000 0.271 2 V C -0.144 175.986 176.094 0.059 0.000 1.030 2 V CA -0.528 61.836 62.300 0.108 0.000 0.844 2 V CB 0.044 31.921 31.823 0.090 0.000 1.015 2 V HN 0.543 nan 8.190 nan 0.000 0.460 3 F N 2.634 122.603 119.950 0.032 0.000 2.450 3 F HA 0.547 5.075 4.527 0.002 0.000 0.339 3 F C 1.299 177.001 175.800 -0.163 0.000 1.146 3 F CA 0.634 58.586 58.000 -0.080 0.000 1.267 3 F CB 0.774 39.681 39.000 -0.154 0.000 1.178 3 F HN 0.528 nan 8.300 nan 0.000 0.585 4 G N 1.505 110.293 108.800 -0.020 0.000 2.451 4 G HA2 0.277 4.230 3.960 -0.012 0.000 0.303 4 G HA3 0.277 4.230 3.960 -0.012 0.000 0.303 4 G C 0.660 175.378 174.900 -0.303 0.000 1.166 4 G CA -0.632 44.408 45.100 -0.100 0.000 0.884 4 G HN 0.748 nan 8.290 nan 0.000 0.514 5 R N 0.040 120.343 120.500 -0.327 0.000 2.097 5 R HA -0.161 4.171 4.340 -0.012 0.000 0.236 5 R C 2.321 178.517 176.300 -0.172 0.000 1.135 5 R CA 2.415 58.300 56.100 -0.358 0.000 0.934 5 R CB -0.656 29.662 30.300 0.031 0.000 0.846 5 R HN 0.549 nan 8.270 nan 0.000 0.431 6 c N 0.345 118.911 118.600 -0.058 0.000 2.450 6 c HA -0.007 4.556 4.570 -0.012 0.000 0.279 6 c C 2.529 176.615 174.090 -0.006 0.000 1.335 6 c CA 0.627 56.948 56.329 -0.014 0.000 1.749 6 c CB -0.763 41.752 42.510 0.007 0.000 1.963 6 c HN 0.660 nan 8.230 nan 0.000 0.501 7 E N 0.786 120.989 120.200 0.006 0.000 2.077 7 E HA -0.233 4.110 4.350 -0.012 0.000 0.193 7 E C 2.051 178.741 176.600 0.149 0.000 0.989 7 E CA 1.063 57.510 56.400 0.080 0.000 0.800 7 E CB -0.161 29.588 29.700 0.082 0.000 0.746 7 E HN 0.514 nan 8.360 nan 0.000 0.452 8 L N 0.897 122.165 121.223 0.075 0.000 2.056 8 L HA -0.048 4.285 4.340 -0.012 0.000 0.207 8 L C 2.318 179.095 176.870 -0.156 0.000 1.078 8 L CA 2.122 56.856 54.840 -0.177 0.000 0.749 8 L CB -0.761 41.036 42.059 -0.437 0.000 0.901 8 L HN 0.177 nan 8.230 nan 0.000 0.433 9 A N -0.305 122.460 122.820 -0.091 0.000 1.892 9 A HA -0.203 4.109 4.320 -0.012 0.000 0.218 9 A C 2.454 180.030 177.584 -0.014 0.000 1.188 9 A CA 2.186 54.205 52.037 -0.030 0.000 0.631 9 A CB -1.276 17.735 19.000 0.018 0.000 0.822 9 A HN 0.595 nan 8.150 nan 0.000 0.447 10 A N -0.443 122.380 122.820 0.004 0.000 1.898 10 A HA 0.207 4.519 4.320 -0.012 0.000 0.216 10 A C 2.498 180.099 177.584 0.029 0.000 1.181 10 A CA 2.016 54.065 52.037 0.019 0.000 0.620 10 A CB -0.955 18.063 19.000 0.030 0.000 0.819 10 A HN 1.076 nan 8.150 nan 0.000 0.442 11 A N -0.590 122.255 122.820 0.042 0.000 1.930 11 A HA -0.073 4.240 4.320 -0.012 0.000 0.217 11 A C 2.250 179.884 177.584 0.082 0.000 1.175 11 A CA 1.711 53.805 52.037 0.095 0.000 0.627 11 A CB -0.508 18.545 19.000 0.087 0.000 0.815 11 A HN 0.523 nan 8.150 nan 0.000 0.443 12 M N -0.855 118.696 119.600 -0.082 0.000 2.132 12 M HA -0.132 4.340 4.480 -0.012 0.000 0.263 12 M C 2.288 178.535 176.300 -0.089 0.000 1.065 12 M CA 1.958 57.163 55.300 -0.157 0.000 1.122 12 M CB -0.291 32.177 32.600 -0.219 0.000 1.365 12 M HN 0.476 nan 8.290 nan 0.000 0.411 13 K N 0.707 121.083 120.400 -0.041 0.000 2.026 13 K HA -0.214 4.099 4.320 -0.012 0.000 0.208 13 K C 2.119 178.703 176.600 -0.026 0.000 1.048 13 K CA 1.543 57.816 56.287 -0.023 0.000 0.929 13 K CB -0.143 32.358 32.500 0.002 0.000 0.713 13 K HN 0.163 nan 8.250 nan 0.000 0.439 14 R N -0.250 120.239 120.500 -0.018 0.000 2.120 14 R HA -0.147 4.186 4.340 -0.012 0.000 0.234 14 R C 0.957 177.156 176.300 -0.168 0.000 1.123 14 R CA 1.753 57.803 56.100 -0.083 0.000 0.975 14 R CB -0.173 30.070 30.300 -0.095 0.000 0.866 14 R HN 0.375 nan 8.270 nan 0.000 0.446 15 H N -1.220 117.778 119.070 -0.121 0.000 2.536 15 H HA 0.232 4.780 4.556 -0.014 0.000 0.276 15 H C 0.775 175.991 175.328 -0.186 0.000 1.019 15 H CA 0.693 56.648 56.048 -0.155 0.000 1.159 15 H CB 0.752 30.397 29.762 -0.196 0.000 1.373 15 H HN 0.536 nan 8.280 nan 0.000 0.584 16 G N 0.512 109.273 108.800 -0.065 0.000 2.160 16 G HA2 -0.306 3.646 3.960 -0.012 0.000 0.251 16 G HA3 -0.306 3.646 3.960 -0.012 0.000 0.251 16 G C 0.962 175.798 174.900 -0.107 0.000 1.008 16 G CA 0.524 45.588 45.100 -0.060 0.000 0.724 16 G HN 0.479 nan 8.290 nan 0.000 0.514 17 L N 0.638 121.724 121.223 -0.228 0.000 2.270 17 L HA 0.111 4.444 4.340 -0.012 0.000 0.210 17 L C 1.327 178.125 176.870 -0.120 0.000 1.104 17 L CA 0.676 55.256 54.840 -0.432 0.000 0.804 17 L CB -0.241 41.289 42.059 -0.882 0.000 0.937 17 L HN 0.530 nan 8.230 nan 0.000 0.450 18 D N 0.810 121.211 120.400 0.001 0.000 2.426 18 D HA -0.168 4.465 4.640 -0.012 0.000 0.261 18 D C 0.136 176.546 176.300 0.183 0.000 1.245 18 D CA 0.306 54.383 54.000 0.129 0.000 0.917 18 D CB 0.285 41.135 40.800 0.083 0.000 1.123 18 D HN 0.143 nan 8.370 nan 0.000 0.508 19 N N 0.956 119.820 118.700 0.273 0.000 2.782 19 N HA -0.256 4.476 4.740 -0.012 0.000 0.251 19 N C -0.914 174.743 175.510 0.244 0.000 1.101 19 N CA 0.224 53.412 53.050 0.229 0.000 0.764 19 N CB -1.466 37.094 38.487 0.121 0.000 1.122 19 N HN 0.664 nan 8.380 nan 0.000 0.561 20 Y N 2.117 122.564 120.300 0.245 0.000 2.496 20 Y HA 0.098 4.642 4.550 -0.011 0.000 0.334 20 Y C 1.208 177.292 175.900 0.307 0.000 1.080 20 Y CA 0.446 58.668 58.100 0.204 0.000 1.355 20 Y CB 0.420 38.948 38.460 0.113 0.000 1.193 20 Y HN 0.077 nan 8.280 nan 0.000 0.523 21 R N 3.898 124.244 120.500 -0.256 0.000 3.770 21 R HA -0.200 4.133 4.340 -0.012 0.000 0.305 21 R C 0.978 177.235 176.300 -0.072 0.000 1.184 21 R CA 0.944 56.969 56.100 -0.125 0.000 0.823 21 R CB -2.287 28.047 30.300 0.057 0.000 1.285 21 R HN 1.474 nan 8.270 nan 0.000 0.499 22 G N -1.541 107.215 108.800 -0.073 0.000 2.179 22 G HA2 -0.380 3.573 3.960 -0.012 0.000 0.260 22 G HA3 -0.380 3.573 3.960 -0.012 0.000 0.260 22 G C -0.164 174.577 174.900 -0.265 0.000 0.977 22 G CA 0.523 45.514 45.100 -0.181 0.000 0.641 22 G HN 0.364 nan 8.290 nan 0.000 0.533 23 Y N 2.247 122.585 120.300 0.063 0.000 2.327 23 Y HA 0.534 5.077 4.550 -0.012 0.000 0.336 23 Y C 1.254 177.228 175.900 0.125 0.000 1.035 23 Y CA -0.214 57.872 58.100 -0.023 0.000 1.165 23 Y CB 1.298 39.550 38.460 -0.348 0.000 1.181 23 Y HN 0.369 nan 8.280 nan 0.000 0.494 24 S N 2.405 118.231 115.700 0.210 0.000 2.589 24 S HA 0.024 4.487 4.470 -0.012 0.000 0.265 24 S C 1.033 175.829 174.600 0.327 0.000 1.342 24 S CA -0.712 57.626 58.200 0.230 0.000 1.005 24 S CB 0.729 64.032 63.200 0.171 0.000 0.909 24 S HN 0.728 nan 8.310 nan 0.000 0.555 25 L N 2.240 123.639 121.223 0.293 0.000 2.131 25 L HA 0.118 4.451 4.340 -0.012 0.000 0.210 25 L C 2.429 179.460 176.870 0.267 0.000 1.092 25 L CA 2.285 57.302 54.840 0.294 0.000 0.759 25 L CB -1.546 40.620 42.059 0.177 0.000 0.903 25 L HN 1.016 nan 8.230 nan 0.000 0.435 26 G N -1.429 107.516 108.800 0.242 0.000 2.422 26 G HA2 -0.247 3.706 3.960 -0.012 0.000 0.218 26 G HA3 -0.247 3.706 3.960 -0.012 0.000 0.218 26 G C 1.344 176.389 174.900 0.242 0.000 1.146 26 G CA 0.754 46.022 45.100 0.280 0.000 0.769 26 G HN 0.403 nan 8.290 nan 0.000 0.547 27 D N 0.281 120.796 120.400 0.192 0.000 2.097 27 D HA -0.113 4.519 4.640 -0.012 0.000 0.195 27 D C 2.183 178.414 176.300 -0.114 0.000 0.989 27 D CA 0.902 54.976 54.000 0.124 0.000 0.827 27 D CB -0.188 40.621 40.800 0.015 0.000 0.966 27 D HN 0.556 nan 8.370 nan 0.000 0.456 28 W N 1.065 122.319 121.300 -0.076 0.000 2.381 28 W HA -0.124 4.529 4.660 -0.012 0.000 0.301 28 W C 2.565 178.964 176.519 -0.199 0.000 1.205 28 W CA 0.139 57.347 57.345 -0.228 0.000 1.285 28 W CB -0.638 28.695 29.460 -0.212 0.000 1.133 28 W HN -0.198 nan 8.180 nan 0.000 0.521 29 V N -0.566 119.414 119.914 0.110 0.000 2.427 29 V HA -0.317 3.795 4.120 -0.012 0.000 0.248 29 V C 2.131 178.091 176.094 -0.225 0.000 1.051 29 V CA 1.658 63.977 62.300 0.031 0.000 1.048 29 V CB -1.125 30.773 31.823 0.124 0.000 0.666 29 V HN 0.428 nan 8.190 nan 0.000 0.456 30 c N 0.454 118.820 118.600 -0.389 0.000 2.429 30 c HA -0.080 4.482 4.570 -0.012 0.000 0.277 30 c C 3.077 176.950 174.090 -0.362 0.000 1.262 30 c CA 0.865 56.716 56.329 -0.797 0.000 1.733 30 c CB -1.164 41.126 42.510 -0.368 0.000 2.010 30 c HN 0.577 nan 8.230 nan 0.000 0.483 31 A N 0.335 123.069 122.820 -0.142 0.000 1.902 31 A HA 0.111 4.424 4.320 -0.012 0.000 0.217 31 A C 2.474 179.944 177.584 -0.191 0.000 1.181 31 A CA 2.200 54.168 52.037 -0.115 0.000 0.623 31 A CB -1.153 17.653 19.000 -0.324 0.000 0.818 31 A HN 0.821 nan 8.150 nan 0.000 0.443 32 A N -0.003 122.699 122.820 -0.197 0.000 1.902 32 A HA -0.135 4.178 4.320 -0.012 0.000 0.217 32 A C 2.055 179.436 177.584 -0.338 0.000 1.181 32 A CA 2.370 54.319 52.037 -0.147 0.000 0.623 32 A CB -0.436 18.566 19.000 0.003 0.000 0.818 32 A HN 0.489 nan 8.150 nan 0.000 0.443 33 K N -0.336 119.657 120.400 -0.679 0.000 2.001 33 K HA -0.147 4.165 4.320 -0.012 0.000 0.214 33 K C 1.277 177.315 176.600 -0.938 0.000 1.050 33 K CA 2.106 57.559 56.287 -1.391 0.000 0.934 33 K CB -0.742 30.695 32.500 -1.772 0.000 0.718 33 K HN 0.355 nan 8.250 nan 0.000 0.443 34 F N 1.042 120.751 119.950 -0.402 0.000 2.661 34 F HA 0.105 4.626 4.527 -0.010 0.000 0.298 34 F C 2.083 177.802 175.800 -0.134 0.000 1.137 34 F CA 0.562 58.428 58.000 -0.224 0.000 1.454 34 F CB -0.007 38.894 39.000 -0.165 0.000 1.103 34 F HN 0.119 nan 8.300 nan 0.000 0.577 35 E N -0.378 119.820 120.200 -0.002 0.000 2.102 35 E HA -0.029 4.314 4.350 -0.012 0.000 0.190 35 E C 1.973 178.576 176.600 0.005 0.000 0.971 35 E CA 1.520 57.947 56.400 0.044 0.000 0.821 35 E CB -0.187 29.553 29.700 0.066 0.000 0.777 35 E HN 0.378 nan 8.360 nan 0.000 0.460 36 S N -0.773 114.888 115.700 -0.065 0.000 2.787 36 S HA 0.111 4.573 4.470 -0.012 0.000 0.255 36 S C 0.440 174.981 174.600 -0.097 0.000 1.051 36 S CA 0.223 58.396 58.200 -0.045 0.000 1.124 36 S CB 0.280 63.482 63.200 0.003 0.000 1.104 36 S HN 0.080 nan 8.310 nan 0.000 0.623 37 N N 0.994 119.535 118.700 -0.265 0.000 2.747 37 N HA -0.214 4.518 4.740 -0.012 0.000 0.249 37 N C -0.392 174.981 175.510 -0.229 0.000 1.107 37 N CA 0.916 53.737 53.050 -0.381 0.000 0.707 37 N CB -2.376 36.009 38.487 -0.170 0.000 1.054 37 N HN 0.567 nan 8.380 nan 0.000 0.555 38 F N -3.864 116.055 119.950 -0.052 0.000 2.884 38 F HA -0.260 4.259 4.527 -0.013 0.000 0.294 38 F C 0.740 176.596 175.800 0.094 0.000 0.723 38 F CA 0.747 58.753 58.000 0.010 0.000 1.294 38 F CB -2.113 36.918 39.000 0.052 0.000 1.551 38 F HN 0.430 nan 8.300 nan 0.000 0.363 39 N N 0.859 119.675 118.700 0.195 0.000 2.437 39 N HA 0.319 5.052 4.740 -0.012 0.000 0.259 39 N C 1.158 176.753 175.510 0.142 0.000 0.983 39 N CA 0.575 53.722 53.050 0.162 0.000 0.937 39 N CB 1.252 39.796 38.487 0.096 0.000 1.122 39 N HN 0.198 nan 8.380 nan 0.000 0.499 40 T N 0.786 115.446 114.554 0.176 0.000 2.962 40 T HA -0.130 4.213 4.350 -0.012 0.000 0.270 40 T C 0.986 175.755 174.700 0.114 0.000 1.088 40 T CA 1.215 63.402 62.100 0.145 0.000 1.127 40 T CB -0.091 68.884 68.868 0.178 0.000 0.883 40 T HN 0.584 nan 8.240 nan 0.000 0.493 41 Q N 0.797 120.657 119.800 0.100 0.000 2.360 41 Q HA 0.455 4.787 4.340 -0.012 0.000 0.202 41 Q C 0.822 176.864 176.000 0.071 0.000 0.915 41 Q CA -0.186 55.669 55.803 0.087 0.000 0.943 41 Q CB 0.132 28.912 28.738 0.070 0.000 1.064 41 Q HN 0.705 nan 8.270 nan 0.000 0.511 42 A N 1.757 124.614 122.820 0.063 0.000 2.511 42 A HA 0.288 4.601 4.320 -0.012 0.000 0.242 42 A C 0.380 177.964 177.584 0.000 0.000 1.069 42 A CA 0.302 52.358 52.037 0.031 0.000 0.763 42 A CB 0.155 19.173 19.000 0.030 0.000 1.001 42 A HN 0.228 nan 8.150 nan 0.000 0.498 43 T N 0.300 114.820 114.554 -0.056 0.000 2.916 43 T HA 0.685 5.027 4.350 -0.012 0.000 0.305 43 T C -1.043 173.571 174.700 -0.143 0.000 1.119 43 T CA -1.078 60.911 62.100 -0.185 0.000 1.008 43 T CB 1.584 70.292 68.868 -0.266 0.000 1.129 43 T HN 0.570 nan 8.240 nan 0.000 0.480 44 N N 0.956 119.551 118.700 -0.175 0.000 2.425 44 N HA 0.376 5.108 4.740 -0.012 0.000 0.289 44 N C -1.244 174.203 175.510 -0.105 0.000 1.074 44 N CA -0.719 52.273 53.050 -0.097 0.000 0.905 44 N CB 2.994 41.456 38.487 -0.041 0.000 1.586 44 N HN 0.599 nan 8.380 nan 0.000 0.490 45 R N 1.433 121.889 120.500 -0.073 0.000 2.441 45 R HA 0.321 4.653 4.340 -0.012 0.000 0.284 45 R C -0.275 176.014 176.300 -0.017 0.000 1.070 45 R CA -0.146 55.925 56.100 -0.049 0.000 1.047 45 R CB 0.297 30.577 30.300 -0.033 0.000 1.016 45 R HN 0.469 nan 8.270 nan 0.000 0.477 46 N N 0.535 119.234 118.700 -0.001 0.000 2.477 46 N HA 0.113 4.845 4.740 -0.012 0.000 0.284 46 N C 0.455 175.973 175.510 0.013 0.000 1.182 46 N CA 0.032 53.090 53.050 0.014 0.000 0.949 46 N CB 1.623 40.130 38.487 0.033 0.000 1.204 46 N HN 0.743 nan 8.380 nan 0.000 0.526 47 T N -2.610 111.953 114.554 0.015 0.000 2.915 47 T HA -0.172 4.171 4.350 -0.012 0.000 0.269 47 T C 0.917 175.624 174.700 0.012 0.000 1.071 47 T CA 1.090 63.197 62.100 0.012 0.000 1.132 47 T CB -0.246 68.630 68.868 0.012 0.000 0.878 47 T HN 0.601 nan 8.240 nan 0.000 0.479 48 D N 1.346 121.757 120.400 0.018 0.000 2.378 48 D HA 0.164 4.796 4.640 -0.012 0.000 0.227 48 D C 1.700 178.003 176.300 0.005 0.000 1.012 48 D CA 0.725 54.733 54.000 0.013 0.000 0.905 48 D CB -0.837 39.976 40.800 0.023 0.000 0.895 48 D HN 0.639 nan 8.370 nan 0.000 0.532 49 G N 0.095 108.900 108.800 0.008 0.000 2.241 49 G HA2 -0.311 3.642 3.960 -0.012 0.000 0.244 49 G HA3 -0.311 3.642 3.960 -0.012 0.000 0.244 49 G C 0.513 175.423 174.900 0.016 0.000 0.998 49 G CA 0.505 45.609 45.100 0.007 0.000 0.621 49 G HN 0.839 nan 8.290 nan 0.000 0.519 50 S N -0.273 115.441 115.700 0.024 0.000 2.617 50 S HA 0.700 5.162 4.470 -0.012 0.000 0.259 50 S C 0.034 174.666 174.600 0.054 0.000 1.301 50 S CA 0.842 59.072 58.200 0.051 0.000 0.984 50 S CB 1.856 65.093 63.200 0.061 0.000 0.954 50 S HN 0.778 nan 8.310 nan 0.000 0.572 51 T N 1.200 115.810 114.554 0.093 0.000 2.893 51 T HA 0.470 4.812 4.350 -0.012 0.000 0.293 51 T C -1.638 173.052 174.700 -0.017 0.000 1.027 51 T CA -0.720 61.359 62.100 -0.034 0.000 0.988 51 T CB 1.448 70.212 68.868 -0.172 0.000 1.043 51 T HN 0.622 nan 8.240 nan 0.000 0.461 52 D N 1.532 121.852 120.400 -0.133 0.000 2.177 52 D HA 0.440 5.073 4.640 -0.012 0.000 0.247 52 D C -0.932 175.255 176.300 -0.189 0.000 1.063 52 D CA -0.001 53.996 54.000 -0.006 0.000 0.867 52 D CB 1.053 41.876 40.800 0.039 0.000 1.168 52 D HN 0.398 nan 8.370 nan 0.000 0.445 53 Y N 0.216 120.575 120.300 0.099 0.000 2.425 53 Y HA 0.524 5.066 4.550 -0.014 0.000 0.344 53 Y C 1.078 177.027 175.900 0.081 0.000 0.969 53 Y CA -0.497 57.652 58.100 0.082 0.000 1.052 53 Y CB 2.173 40.679 38.460 0.077 0.000 1.215 53 Y HN 0.639 nan 8.280 nan 0.000 0.451 54 G N 1.718 110.644 108.800 0.211 0.000 2.760 54 G HA2 -0.286 3.667 3.960 -0.012 0.000 0.246 54 G HA3 -0.286 3.667 3.960 -0.012 0.000 0.246 54 G C 0.593 175.552 174.900 0.098 0.000 1.359 54 G CA -0.137 45.050 45.100 0.144 0.000 0.861 54 G HN 0.894 nan 8.290 nan 0.000 0.541 55 I N -0.427 120.180 120.570 0.062 0.000 2.315 55 I HA -0.070 4.093 4.170 -0.012 0.000 0.251 55 I C 2.101 178.224 176.117 0.009 0.000 1.125 55 I CA 1.768 63.083 61.300 0.025 0.000 1.392 55 I CB -0.111 37.866 38.000 -0.038 0.000 1.065 55 I HN 0.396 nan 8.210 nan 0.000 0.424 56 L N 0.292 121.541 121.223 0.044 0.000 2.728 56 L HA 0.175 4.508 4.340 -0.012 0.000 0.238 56 L C 0.124 177.182 176.870 0.313 0.000 1.143 56 L CA -0.143 54.751 54.840 0.089 0.000 0.937 56 L CB 0.176 42.264 42.059 0.048 0.000 1.225 56 L HN 0.197 nan 8.230 nan 0.000 0.507 57 Q N 1.053 120.987 119.800 0.223 0.000 2.443 57 Q HA -0.189 4.144 4.340 -0.012 0.000 0.337 57 Q C -0.192 175.964 176.000 0.260 0.000 1.401 57 Q CA 0.962 56.899 55.803 0.224 0.000 0.943 57 Q CB -1.697 27.159 28.738 0.197 0.000 1.177 57 Q HN 0.487 nan 8.270 nan 0.000 0.394 58 I N 1.166 121.898 120.570 0.269 0.000 2.471 58 I HA 0.042 4.204 4.170 -0.012 0.000 0.286 58 I C 1.330 177.646 176.117 0.332 0.000 1.079 58 I CA 0.055 61.495 61.300 0.233 0.000 1.398 58 I CB 0.501 38.611 38.000 0.184 0.000 1.403 58 I HN 0.171 nan 8.210 nan 0.000 0.530 59 N N 4.043 122.965 118.700 0.371 0.000 2.520 59 N HA -0.010 4.723 4.740 -0.012 0.000 0.273 59 N C 1.062 176.815 175.510 0.405 0.000 1.155 59 N CA -0.037 53.249 53.050 0.393 0.000 0.967 59 N CB 1.216 39.924 38.487 0.367 0.000 1.092 59 N HN 0.722 nan 8.380 nan 0.000 0.457 60 S N 3.588 119.479 115.700 0.320 0.000 2.453 60 S HA -0.104 4.358 4.470 -0.012 0.000 0.231 60 S C 1.764 176.394 174.600 0.050 0.000 1.005 60 S CA 0.412 58.736 58.200 0.207 0.000 0.949 60 S CB -0.030 63.324 63.200 0.257 0.000 0.774 60 S HN 0.707 nan 8.310 nan 0.000 0.510 61 R N -0.467 120.038 120.500 0.009 0.000 2.115 61 R HA -0.018 4.315 4.340 -0.012 0.000 0.230 61 R C 1.129 177.072 176.300 -0.595 0.000 1.111 61 R CA 1.716 57.652 56.100 -0.274 0.000 0.976 61 R CB -0.086 30.041 30.300 -0.288 0.000 0.870 61 R HN 0.623 nan 8.270 nan 0.000 0.445 62 W N -2.674 118.446 121.300 -0.300 0.000 3.283 62 W HA 0.239 4.891 4.660 -0.013 0.000 0.235 62 W C 1.209 177.282 176.519 -0.743 0.000 1.123 62 W CA -0.658 56.286 57.345 -0.669 0.000 1.534 62 W CB -0.310 28.439 29.460 -1.185 0.000 0.839 62 W HN -0.001 nan 8.180 nan 0.000 0.734 63 W N 0.178 121.606 121.300 0.213 0.000 2.683 63 W HA 0.241 4.894 4.660 -0.012 0.000 0.267 63 W C 0.859 177.410 176.519 0.053 0.000 1.243 63 W CA 0.315 57.732 57.345 0.119 0.000 1.380 63 W CB -0.379 29.142 29.460 0.101 0.000 1.063 63 W HN -0.300 nan 8.180 nan 0.000 0.599 64 c N -0.532 118.187 118.600 0.198 0.000 3.080 64 c HA 0.658 5.221 4.570 -0.012 0.000 0.307 64 c C -0.594 173.489 174.090 -0.010 0.000 1.311 64 c CA -1.368 55.002 56.329 0.068 0.000 1.533 64 c CB 1.011 43.530 42.510 0.014 0.000 1.970 64 c HN 0.172 nan 8.230 nan 0.000 0.467 65 N N 0.966 119.636 118.700 -0.049 0.000 2.437 65 N HA 0.428 5.160 4.740 -0.012 0.000 0.259 65 N C 0.090 175.543 175.510 -0.094 0.000 0.983 65 N CA -0.087 52.927 53.050 -0.060 0.000 0.937 65 N CB 0.968 39.428 38.487 -0.047 0.000 1.122 65 N HN 0.852 nan 8.380 nan 0.000 0.499 66 D N 2.261 122.620 120.400 -0.069 0.000 2.433 66 D HA 0.190 4.822 4.640 -0.012 0.000 0.211 66 D C 1.108 177.405 176.300 -0.006 0.000 1.114 66 D CA 0.206 54.172 54.000 -0.057 0.000 0.837 66 D CB -0.365 40.445 40.800 0.016 0.000 0.984 66 D HN 0.677 nan 8.370 nan 0.000 0.505 67 G N 2.054 110.844 108.800 -0.016 0.000 2.189 67 G HA2 -0.391 3.561 3.960 -0.012 0.000 0.267 67 G HA3 -0.391 3.561 3.960 -0.012 0.000 0.267 67 G C 0.895 175.795 174.900 -0.000 0.000 0.975 67 G CA 0.582 45.676 45.100 -0.010 0.000 0.644 67 G HN 0.658 nan 8.290 nan 0.000 0.537 68 R N -1.046 119.462 120.500 0.012 0.000 2.592 68 R HA 0.417 4.749 4.340 -0.012 0.000 0.439 68 R C -0.404 175.900 176.300 0.007 0.000 0.995 68 R CA 0.230 56.338 56.100 0.014 0.000 1.141 68 R CB 0.069 30.388 30.300 0.031 0.000 1.495 68 R HN 0.160 nan 8.270 nan 0.000 0.579 69 T N 2.835 117.384 114.554 -0.008 0.000 2.977 69 T HA 0.366 4.708 4.350 -0.012 0.000 0.346 69 T C -2.618 172.042 174.700 -0.067 0.000 1.140 69 T CA -1.521 60.561 62.100 -0.030 0.000 1.040 69 T CB 1.779 70.633 68.868 -0.024 0.000 1.046 69 T HN 0.011 nan 8.240 nan 0.000 0.494 70 P HA 0.342 nan 4.420 nan 0.000 0.268 70 P C 1.036 178.259 177.300 -0.128 0.000 1.204 70 P CA 0.601 63.652 63.100 -0.082 0.000 0.768 70 P CB 0.428 32.090 31.700 -0.064 0.000 0.842 71 G N 1.460 110.174 108.800 -0.144 0.000 2.147 71 G HA2 -0.244 3.708 3.960 -0.012 0.000 0.244 71 G HA3 -0.244 3.708 3.960 -0.012 0.000 0.244 71 G C 0.399 175.118 174.900 -0.301 0.000 1.005 71 G CA 0.131 45.107 45.100 -0.207 0.000 0.713 71 G HN 0.748 nan 8.290 nan 0.000 0.515 72 S N -0.575 114.981 115.700 -0.241 0.000 2.549 72 S HA 0.485 4.948 4.470 -0.012 0.000 0.279 72 S C 1.723 176.167 174.600 -0.260 0.000 1.321 72 S CA -0.114 57.924 58.200 -0.270 0.000 1.054 72 S CB 0.624 63.730 63.200 -0.157 0.000 0.899 72 S HN 0.382 nan 8.310 nan 0.000 0.497 73 R N 2.632 122.939 120.500 -0.322 0.000 2.223 73 R HA 0.075 4.407 4.340 -0.012 0.000 0.198 73 R C 0.331 176.555 176.300 -0.127 0.000 0.984 73 R CA 0.241 56.206 56.100 -0.224 0.000 1.018 73 R CB -0.540 29.618 30.300 -0.236 0.000 0.945 73 R HN 0.839 nan 8.270 nan 0.000 0.479 74 N N 1.500 120.135 118.700 -0.107 0.000 2.705 74 N HA -0.176 4.556 4.740 -0.012 0.000 0.255 74 N C 0.360 175.882 175.510 0.020 0.000 1.008 74 N CA 0.178 53.214 53.050 -0.024 0.000 0.742 74 N CB -1.172 37.301 38.487 -0.024 0.000 0.906 74 N HN 0.262 nan 8.380 nan 0.000 0.541 75 L N -1.518 119.719 121.223 0.024 0.000 2.362 75 L HA -0.112 4.220 4.340 -0.012 0.000 0.219 75 L C 1.833 178.834 176.870 0.220 0.000 1.134 75 L CA 0.941 55.839 54.840 0.098 0.000 0.807 75 L CB -0.184 41.878 42.059 0.006 0.000 0.927 75 L HN 0.478 nan 8.230 nan 0.000 0.447 76 c N -0.578 118.175 118.600 0.254 0.000 2.791 76 c HA 0.175 4.738 4.570 -0.012 0.000 0.270 76 c C 1.263 175.418 174.090 0.107 0.000 1.257 76 c CA -0.614 55.836 56.329 0.201 0.000 1.699 76 c CB -1.523 41.117 42.510 0.217 0.000 1.904 76 c HN 0.682 nan 8.230 nan 0.000 0.603 77 N N 1.445 120.195 118.700 0.082 0.000 2.714 77 N HA -0.188 4.545 4.740 -0.012 0.000 0.253 77 N C -0.643 174.884 175.510 0.028 0.000 1.024 77 N CA 1.014 54.090 53.050 0.043 0.000 0.726 77 N CB -1.207 37.302 38.487 0.038 0.000 0.908 77 N HN 0.759 nan 8.380 nan 0.000 0.542 78 I N -3.723 116.861 120.570 0.023 0.000 2.918 78 I HA 0.653 4.816 4.170 -0.012 0.000 0.301 78 I C -2.711 173.390 176.117 -0.027 0.000 1.312 78 I CA -2.236 59.064 61.300 0.001 0.000 1.007 78 I CB 2.654 40.658 38.000 0.006 0.000 1.281 78 I HN -0.209 nan 8.210 nan 0.000 0.440 79 P HA 0.174 nan 4.420 nan 0.000 0.279 79 P C 0.494 177.705 177.300 -0.148 0.000 1.239 79 P CA -0.215 62.834 63.100 -0.085 0.000 0.789 79 P CB 1.481 33.142 31.700 -0.064 0.000 0.933 80 c N 1.623 120.054 118.600 -0.282 0.000 2.410 80 c HA -0.131 4.432 4.570 -0.012 0.000 0.281 80 c C 2.930 176.762 174.090 -0.430 0.000 1.318 80 c CA 1.788 57.788 56.329 -0.547 0.000 1.776 80 c CB -1.945 39.776 42.510 -1.315 0.000 1.942 80 c HN 0.707 nan 8.230 nan 0.000 0.508 81 S N 1.840 117.389 115.700 -0.252 0.000 2.419 81 S HA -0.091 4.372 4.470 -0.012 0.000 0.233 81 S C 1.889 176.469 174.600 -0.033 0.000 1.016 81 S CA 1.263 59.414 58.200 -0.082 0.000 0.974 81 S CB -0.480 62.701 63.200 -0.032 0.000 0.786 81 S HN 0.658 nan 8.310 nan 0.000 0.492 82 A N 1.566 124.356 122.820 -0.050 0.000 2.121 82 A HA 0.254 4.566 4.320 -0.012 0.000 0.218 82 A C 2.078 179.659 177.584 -0.004 0.000 1.154 82 A CA 0.864 52.889 52.037 -0.019 0.000 0.679 82 A CB -0.684 18.303 19.000 -0.022 0.000 0.795 82 A HN 0.585 nan 8.150 nan 0.000 0.458 83 L N -0.868 120.352 121.223 -0.005 0.000 2.554 83 L HA 0.093 4.425 4.340 -0.012 0.000 0.226 83 L C 1.337 178.253 176.870 0.077 0.000 1.137 83 L CA 0.210 55.071 54.840 0.035 0.000 0.863 83 L CB -0.142 41.953 42.059 0.060 0.000 0.985 83 L HN 0.350 nan 8.230 nan 0.000 0.451 84 L N -1.650 119.624 121.223 0.085 0.000 2.640 84 L HA 0.158 4.490 4.340 -0.012 0.000 0.230 84 L C 1.291 178.211 176.870 0.082 0.000 1.123 84 L CA -0.178 54.726 54.840 0.106 0.000 0.900 84 L CB 0.198 42.337 42.059 0.133 0.000 1.146 84 L HN 0.062 nan 8.230 nan 0.000 0.484 85 S N 0.136 115.872 115.700 0.061 0.000 2.576 85 S HA -0.014 4.448 4.470 -0.012 0.000 0.272 85 S C 1.576 176.224 174.600 0.081 0.000 1.352 85 S CA 0.222 58.455 58.200 0.055 0.000 1.021 85 S CB 1.042 64.264 63.200 0.036 0.000 0.887 85 S HN 0.414 nan 8.310 nan 0.000 0.542 86 S N 1.792 117.537 115.700 0.076 0.000 2.423 86 S HA -0.064 4.398 4.470 -0.012 0.000 0.231 86 S C 0.555 175.250 174.600 0.158 0.000 1.014 86 S CA 0.547 58.809 58.200 0.104 0.000 0.965 86 S CB -0.333 62.883 63.200 0.028 0.000 0.785 86 S HN 0.808 nan 8.310 nan 0.000 0.495 87 D N 1.944 122.402 120.400 0.096 0.000 2.316 87 D HA 0.159 4.791 4.640 -0.012 0.000 0.245 87 D C 1.107 177.415 176.300 0.013 0.000 1.171 87 D CA -0.483 53.566 54.000 0.082 0.000 0.856 87 D CB 0.891 41.725 40.800 0.058 0.000 1.090 87 D HN 0.465 nan 8.370 nan 0.000 0.476 88 I N 1.051 121.577 120.570 -0.073 0.000 3.564 88 I HA -0.052 4.111 4.170 -0.012 0.000 0.294 88 I C 1.346 177.260 176.117 -0.338 0.000 1.289 88 I CA -0.118 61.042 61.300 -0.233 0.000 1.325 88 I CB -0.198 37.567 38.000 -0.393 0.000 1.039 88 I HN 0.107 nan 8.210 nan 0.000 0.474 89 T N 2.065 116.444 114.554 -0.292 0.000 2.624 89 T HA -0.282 4.060 4.350 -0.012 0.000 0.268 89 T C 2.148 176.768 174.700 -0.133 0.000 1.041 89 T CA 2.298 64.282 62.100 -0.194 0.000 1.159 89 T CB -0.390 68.501 68.868 0.038 0.000 0.863 89 T HN 0.660 nan 8.240 nan 0.000 0.434 90 A N 1.043 123.812 122.820 -0.084 0.000 1.902 90 A HA -0.097 4.216 4.320 -0.012 0.000 0.217 90 A C 2.650 180.188 177.584 -0.078 0.000 1.181 90 A CA 2.041 54.043 52.037 -0.059 0.000 0.623 90 A CB -0.909 18.074 19.000 -0.028 0.000 0.818 90 A HN 0.443 nan 8.150 nan 0.000 0.443 91 S N -0.599 115.041 115.700 -0.100 0.000 2.368 91 S HA -0.118 4.345 4.470 -0.012 0.000 0.225 91 S C 1.904 176.401 174.600 -0.170 0.000 1.030 91 S CA 1.407 59.547 58.200 -0.099 0.000 0.999 91 S CB -0.383 62.757 63.200 -0.100 0.000 0.844 91 S HN 0.348 nan 8.310 nan 0.000 0.459 92 V N 2.563 122.319 119.914 -0.263 0.000 2.307 92 V HA -0.200 3.912 4.120 -0.012 0.000 0.245 92 V C 1.847 177.761 176.094 -0.300 0.000 1.045 92 V CA 1.732 63.817 62.300 -0.357 0.000 1.024 92 V CB -0.934 30.631 31.823 -0.431 0.000 0.651 92 V HN 0.513 nan 8.190 nan 0.000 0.449 93 N N -0.873 117.708 118.700 -0.198 0.000 2.166 93 N HA -0.229 4.504 4.740 -0.012 0.000 0.186 93 N C 1.902 177.341 175.510 -0.117 0.000 1.019 93 N CA 1.549 54.512 53.050 -0.146 0.000 0.856 93 N CB -0.293 38.149 38.487 -0.075 0.000 0.993 93 N HN 0.508 nan 8.380 nan 0.000 0.426 94 c N 0.804 119.349 118.600 -0.091 0.000 2.466 94 c HA 0.144 4.706 4.570 -0.012 0.000 0.278 94 c C 2.894 176.903 174.090 -0.135 0.000 1.288 94 c CA 0.759 57.049 56.329 -0.064 0.000 1.722 94 c CB -1.129 41.373 42.510 -0.014 0.000 2.017 94 c HN 0.474 nan 8.230 nan 0.000 0.488 95 A N 0.255 123.013 122.820 -0.103 0.000 1.978 95 A HA -0.199 4.113 4.320 -0.012 0.000 0.220 95 A C 2.183 179.772 177.584 0.008 0.000 1.170 95 A CA 1.833 53.895 52.037 0.042 0.000 0.636 95 A CB -0.576 18.410 19.000 -0.023 0.000 0.810 95 A HN 0.763 nan 8.150 nan 0.000 0.448 96 K N -0.213 120.067 120.400 -0.199 0.000 2.097 96 K HA -0.131 4.181 4.320 -0.012 0.000 0.206 96 K C 2.016 178.648 176.600 0.053 0.000 1.049 96 K CA 1.608 57.762 56.287 -0.221 0.000 0.933 96 K CB -0.131 32.052 32.500 -0.529 0.000 0.717 96 K HN 0.465 nan 8.250 nan 0.000 0.442 97 K N 0.553 120.944 120.400 -0.016 0.000 2.062 97 K HA -0.045 4.267 4.320 -0.012 0.000 0.205 97 K C 2.109 178.666 176.600 -0.072 0.000 1.051 97 K CA 1.058 57.365 56.287 0.032 0.000 0.941 97 K CB -0.077 32.472 32.500 0.081 0.000 0.719 97 K HN 0.106 nan 8.250 nan 0.000 0.440 98 I N 0.605 120.950 120.570 -0.375 0.000 2.142 98 I HA -0.249 3.914 4.170 -0.012 0.000 0.240 98 I C 2.373 178.371 176.117 -0.197 0.000 1.078 98 I CA 0.955 61.853 61.300 -0.670 0.000 1.343 98 I CB -0.338 37.026 38.000 -1.061 0.000 1.046 98 I HN -0.036 nan 8.210 nan 0.000 0.405 99 V N 0.196 120.160 119.914 0.083 0.000 2.720 99 V HA -0.210 3.902 4.120 -0.012 0.000 0.256 99 V C 2.154 178.353 176.094 0.176 0.000 1.082 99 V CA 2.095 64.514 62.300 0.199 0.000 1.101 99 V CB -0.131 31.952 31.823 0.434 0.000 0.693 99 V HN 0.381 nan 8.190 nan 0.000 0.479 100 S N -0.752 115.054 115.700 0.178 0.000 2.593 100 S HA -0.027 4.436 4.470 -0.012 0.000 0.217 100 S C 1.282 175.943 174.600 0.102 0.000 0.966 100 S CA 0.601 58.891 58.200 0.150 0.000 0.914 100 S CB -0.152 63.154 63.200 0.176 0.000 0.776 100 S HN 0.702 nan 8.310 nan 0.000 0.523 101 D N 1.016 121.466 120.400 0.083 0.000 2.390 101 D HA 0.128 4.761 4.640 -0.012 0.000 0.235 101 D C 1.452 177.779 176.300 0.044 0.000 1.040 101 D CA 0.909 54.960 54.000 0.085 0.000 0.923 101 D CB -0.317 40.556 40.800 0.123 0.000 0.886 101 D HN 0.441 nan 8.370 nan 0.000 0.532 102 G N -0.005 108.820 108.800 0.043 0.000 2.232 102 G HA2 -0.267 3.686 3.960 -0.012 0.000 0.226 102 G HA3 -0.267 3.686 3.960 -0.012 0.000 0.226 102 G C 0.940 175.856 174.900 0.027 0.000 0.996 102 G CA 0.098 45.216 45.100 0.030 0.000 0.626 102 G HN 0.398 nan 8.290 nan 0.000 0.509 103 N N 1.379 120.087 118.700 0.014 0.000 2.200 103 N HA 0.354 5.087 4.740 -0.012 0.000 0.224 103 N C 1.524 177.051 175.510 0.028 0.000 1.179 103 N CA 0.971 54.031 53.050 0.017 0.000 0.877 103 N CB 1.303 39.780 38.487 -0.017 0.000 1.072 103 N HN 1.215 nan 8.380 nan 0.000 0.519 104 G N 2.271 111.096 108.800 0.041 0.000 2.581 104 G HA2 -0.353 3.600 3.960 -0.012 0.000 0.291 104 G HA3 -0.353 3.600 3.960 -0.012 0.000 0.291 104 G C 0.757 175.529 174.900 -0.214 0.000 1.277 104 G CA 0.321 45.433 45.100 0.020 0.000 0.959 104 G HN 0.240 nan 8.290 nan 0.000 0.554 105 M N 1.481 120.669 119.600 -0.686 0.000 2.659 105 M HA 0.028 4.500 4.480 -0.012 0.000 0.243 105 M C 1.945 178.141 176.300 -0.173 0.000 1.111 105 M CA 0.446 55.259 55.300 -0.810 0.000 1.070 105 M CB -0.360 30.833 32.600 -2.345 0.000 1.525 105 M HN 0.459 nan 8.290 nan 0.000 0.517 106 N N 1.003 119.732 118.700 0.048 0.000 2.520 106 N HA -0.055 4.677 4.740 -0.012 0.000 0.185 106 N C 1.589 177.166 175.510 0.111 0.000 1.068 106 N CA 0.924 54.133 53.050 0.266 0.000 0.911 106 N CB 0.022 38.636 38.487 0.213 0.000 0.961 106 N HN 0.352 nan 8.380 nan 0.000 0.446 107 A N 0.029 122.817 122.820 -0.053 0.000 2.067 107 A HA -0.090 4.222 4.320 -0.012 0.000 0.219 107 A C 0.616 178.014 177.584 -0.311 0.000 1.158 107 A CA 0.455 52.327 52.037 -0.274 0.000 0.661 107 A CB -0.162 18.488 19.000 -0.583 0.000 0.801 107 A HN 0.272 nan 8.150 nan 0.000 0.452 108 W N -0.229 121.058 121.300 -0.022 0.000 2.283 108 W HA 0.351 5.004 4.660 -0.012 0.000 0.317 108 W C 1.036 177.615 176.519 0.099 0.000 1.042 108 W CA -0.796 56.564 57.345 0.024 0.000 1.348 108 W CB 1.236 30.687 29.460 -0.014 0.000 1.216 108 W HN 0.021 nan 8.180 nan 0.000 0.404 109 V N 4.824 124.868 119.914 0.217 0.000 2.392 109 V HA -0.298 3.815 4.120 -0.012 0.000 0.249 109 V C 1.982 178.153 176.094 0.129 0.000 1.059 109 V CA 2.961 65.347 62.300 0.143 0.000 1.051 109 V CB -0.282 31.589 31.823 0.079 0.000 0.658 109 V HN 0.602 nan 8.190 nan 0.000 0.455 110 A N -1.271 121.649 122.820 0.165 0.000 1.930 110 A HA -0.232 4.081 4.320 -0.012 0.000 0.217 110 A C 1.918 179.551 177.584 0.082 0.000 1.175 110 A CA 1.704 53.799 52.037 0.097 0.000 0.627 110 A CB -0.964 18.125 19.000 0.148 0.000 0.815 110 A HN 0.858 nan 8.150 nan 0.000 0.443 111 W N 0.583 121.898 121.300 0.025 0.000 2.379 111 W HA -0.129 4.523 4.660 -0.013 0.000 0.307 111 W C 2.387 178.890 176.519 -0.025 0.000 1.200 111 W CA 1.887 59.214 57.345 -0.029 0.000 1.297 111 W CB -0.200 29.210 29.460 -0.085 0.000 1.140 111 W HN 0.257 nan 8.180 nan 0.000 0.507 112 R N 0.179 120.704 120.500 0.043 0.000 2.081 112 R HA -0.184 4.148 4.340 -0.012 0.000 0.235 112 R C 1.749 177.894 176.300 -0.259 0.000 1.131 112 R CA 1.877 57.877 56.100 -0.167 0.000 0.960 112 R CB -0.592 29.762 30.300 0.090 0.000 0.856 112 R HN 0.180 nan 8.270 nan 0.000 0.436 113 N N 0.010 118.613 118.700 -0.163 0.000 2.416 113 N HA -0.040 4.693 4.740 -0.012 0.000 0.177 113 N C 0.982 176.342 175.510 -0.250 0.000 1.036 113 N CA 0.920 53.865 53.050 -0.175 0.000 0.901 113 N CB 0.239 38.657 38.487 -0.115 0.000 0.976 113 N HN 0.300 nan 8.380 nan 0.000 0.444 114 R N -1.701 118.607 120.500 -0.320 0.000 2.517 114 R HA 0.328 4.661 4.340 -0.012 0.000 0.265 114 R C 0.946 177.051 176.300 -0.326 0.000 0.921 114 R CA 0.039 55.889 56.100 -0.418 0.000 1.054 114 R CB 0.477 30.307 30.300 -0.784 0.000 1.340 114 R HN 0.123 nan 8.270 nan 0.000 0.551 115 c N 0.591 118.958 118.600 -0.388 0.000 2.478 115 c HA 0.195 4.758 4.570 -0.012 0.000 0.397 115 c C 1.035 174.810 174.090 -0.524 0.000 1.360 115 c CA -0.457 55.667 56.329 -0.343 0.000 2.191 115 c CB 0.097 42.412 42.510 -0.325 0.000 2.654 115 c HN 0.261 nan 8.230 nan 0.000 0.548 116 K N 1.309 121.085 120.400 -1.040 0.000 2.504 116 K HA 0.261 4.573 4.320 -0.012 0.000 0.278 116 K C 1.156 177.532 176.600 -0.374 0.000 1.025 116 K CA 1.286 57.022 56.287 -0.919 0.000 1.093 116 K CB -0.203 31.637 32.500 -1.099 0.000 0.873 116 K HN 0.680 nan 8.250 nan 0.000 0.483 117 G N 2.509 111.193 108.800 -0.193 0.000 2.168 117 G HA2 -0.301 3.652 3.960 -0.012 0.000 0.263 117 G HA3 -0.301 3.652 3.960 -0.012 0.000 0.263 117 G C 0.159 175.025 174.900 -0.057 0.000 0.977 117 G CA 0.814 45.859 45.100 -0.092 0.000 0.659 117 G HN 0.835 nan 8.290 nan 0.000 0.533 118 T N -2.715 111.812 114.554 -0.044 0.000 2.937 118 T HA 0.557 4.899 4.350 -0.012 0.000 0.283 118 T C -0.118 174.616 174.700 0.057 0.000 1.012 118 T CA 0.140 62.244 62.100 0.007 0.000 0.997 118 T CB 2.060 70.946 68.868 0.030 0.000 1.136 118 T HN 0.061 nan 8.240 nan 0.000 0.551 119 D N 1.373 121.808 120.400 0.058 0.000 2.498 119 D HA 0.093 4.726 4.640 -0.012 0.000 0.229 119 D C 1.610 177.982 176.300 0.121 0.000 1.188 119 D CA -0.427 53.611 54.000 0.062 0.000 1.028 119 D CB -0.331 40.480 40.800 0.018 0.000 1.087 119 D HN 0.520 nan 8.370 nan 0.000 0.510 120 V N 1.259 121.288 119.914 0.193 0.000 2.913 120 V HA -0.217 3.896 4.120 -0.012 0.000 0.260 120 V C 1.712 177.988 176.094 0.303 0.000 1.098 120 V CA 1.084 63.592 62.300 0.348 0.000 1.121 120 V CB -0.774 31.248 31.823 0.332 0.000 0.714 120 V HN 0.231 nan 8.190 nan 0.000 0.487 121 Q N 1.764 121.664 119.800 0.167 0.000 2.226 121 Q HA 0.077 4.410 4.340 -0.012 0.000 0.204 121 Q C 2.378 178.424 176.000 0.076 0.000 0.975 121 Q CA 1.840 57.718 55.803 0.124 0.000 0.866 121 Q CB -0.794 27.990 28.738 0.076 0.000 0.915 121 Q HN 0.744 nan 8.270 nan 0.000 0.440 122 A N -0.162 122.652 122.820 -0.010 0.000 1.978 122 A HA -0.184 4.129 4.320 -0.012 0.000 0.220 122 A C 1.464 178.927 177.584 -0.201 0.000 1.170 122 A CA 1.148 53.088 52.037 -0.162 0.000 0.636 122 A CB -0.994 17.817 19.000 -0.314 0.000 0.810 122 A HN 0.596 nan 8.150 nan 0.000 0.448 123 W N 0.118 121.468 121.300 0.082 0.000 2.421 123 W HA -0.003 4.649 4.660 -0.014 0.000 0.270 123 W C 1.704 178.265 176.519 0.070 0.000 1.233 123 W CA 1.016 58.416 57.345 0.092 0.000 1.226 123 W CB -0.168 29.364 29.460 0.120 0.000 1.121 123 W HN 0.531 nan 8.180 nan 0.000 0.579 124 I N -2.253 118.450 120.570 0.222 0.000 4.082 124 I HA 0.365 4.527 4.170 -0.012 0.000 0.337 124 I C 1.005 177.170 176.117 0.080 0.000 1.352 124 I CA -0.686 60.703 61.300 0.148 0.000 1.097 124 I CB -0.300 37.783 38.000 0.139 0.000 1.048 124 I HN -0.374 nan 8.210 nan 0.000 0.393 125 R N 2.242 122.772 120.500 0.049 0.000 2.585 125 R HA 0.306 4.639 4.340 -0.012 0.000 0.275 125 R C 1.378 177.686 176.300 0.014 0.000 1.018 125 R CA 1.771 57.880 56.100 0.015 0.000 1.072 125 R CB 0.233 30.520 30.300 -0.023 0.000 0.953 125 R HN 0.561 nan 8.270 nan 0.000 0.419 126 G N 2.254 111.061 108.800 0.012 0.000 2.205 126 G HA2 -0.324 3.628 3.960 -0.012 0.000 0.261 126 G HA3 -0.324 3.628 3.960 -0.012 0.000 0.261 126 G C 0.056 174.966 174.900 0.016 0.000 0.980 126 G CA 0.238 45.344 45.100 0.010 0.000 0.632 126 G HN 0.708 nan 8.290 nan 0.000 0.533 127 c N 0.717 119.332 118.600 0.025 0.000 2.539 127 c HA 0.644 5.207 4.570 -0.012 0.000 0.392 127 c C 1.156 175.258 174.090 0.021 0.000 1.269 127 c CA -0.719 55.625 56.329 0.025 0.000 2.250 127 c CB 0.959 43.490 42.510 0.034 0.000 2.584 127 c HN 0.537 nan 8.230 nan 0.000 0.589 128 R N 2.531 123.041 120.500 0.017 0.000 2.235 128 R HA 0.569 4.902 4.340 -0.012 0.000 0.338 128 R C -0.868 175.441 176.300 0.016 0.000 1.087 128 R CA -0.033 56.075 56.100 0.014 0.000 0.948 128 R CB -0.091 30.215 30.300 0.010 0.000 1.099 128 R HN 0.721 nan 8.270 nan 0.000 0.483 129 L N 0.000 121.234 121.223 0.019 0.000 2.949 129 L HA 0.000 4.332 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.852 54.840 0.020 0.000 0.813 129 L CB 0.000 42.076 42.059 0.029 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502