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 1lzy_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVYGRcELAA AMKRLGLDNY RGYSLGNWVc AAKFESNFNT HATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSKNLcNIPc SALLSSDITA SVNcAKKIAS DATA SEQUENCE GGNGMNAWVA WRNRcKGTDV HAWIRGcRL 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 0.000 176.513 176.600 -0.146 0.000 0.988 1 K CA 0.000 56.140 56.287 -0.245 0.000 0.838 1 K CB 0.000 32.352 32.500 -0.246 0.000 1.064 2 V N 4.464 124.314 119.914 -0.107 0.000 2.357 2 V HA 0.368 4.486 4.120 -0.002 0.000 0.284 2 V C -0.762 175.319 176.094 -0.021 0.000 1.018 2 V CA -0.659 61.658 62.300 0.028 0.000 0.841 2 V CB 0.733 32.581 31.823 0.043 0.000 0.991 2 V HN 0.607 nan 8.190 nan 0.000 0.437 3 Y N 2.549 122.846 120.300 -0.006 0.000 2.336 3 Y HA 0.506 5.055 4.550 -0.003 0.000 0.331 3 Y C 1.234 177.020 175.900 -0.191 0.000 1.211 3 Y CA 0.814 58.843 58.100 -0.119 0.000 1.346 3 Y CB 0.966 39.302 38.460 -0.207 0.000 1.271 3 Y HN 0.719 nan 8.280 nan 0.000 0.538 4 G N 1.919 110.677 108.800 -0.070 0.000 2.537 4 G HA2 0.159 4.118 3.960 -0.002 0.000 0.273 4 G HA3 0.159 4.118 3.960 -0.002 0.000 0.273 4 G C 0.758 175.454 174.900 -0.341 0.000 1.189 4 G CA -0.599 44.431 45.100 -0.117 0.000 0.881 4 G HN 0.817 nan 8.290 nan 0.000 0.535 5 R N -0.259 120.059 120.500 -0.304 0.000 2.073 5 R HA -0.103 4.236 4.340 -0.002 0.000 0.234 5 R C 2.265 178.472 176.300 -0.155 0.000 1.134 5 R CA 1.980 57.883 56.100 -0.329 0.000 0.952 5 R CB -0.555 29.815 30.300 0.117 0.000 0.850 5 R HN 0.526 nan 8.270 nan 0.000 0.433 6 c N 0.504 119.069 118.600 -0.058 0.000 2.464 6 c HA 0.026 4.594 4.570 -0.002 0.000 0.278 6 c C 2.461 176.532 174.090 -0.032 0.000 1.375 6 c CA 0.377 56.693 56.329 -0.022 0.000 1.761 6 c CB -0.579 41.930 42.510 -0.002 0.000 1.944 6 c HN 0.638 nan 8.230 nan 0.000 0.509 7 E N 0.702 120.882 120.200 -0.032 0.000 2.058 7 E HA -0.206 4.143 4.350 -0.002 0.000 0.194 7 E C 2.178 178.813 176.600 0.058 0.000 0.997 7 E CA 0.975 57.392 56.400 0.029 0.000 0.801 7 E CB -0.201 29.524 29.700 0.041 0.000 0.746 7 E HN 0.570 nan 8.360 nan 0.000 0.450 8 L N 0.379 121.578 121.223 -0.041 0.000 2.046 8 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 8 L C 2.523 179.289 176.870 -0.173 0.000 1.077 8 L CA 1.489 56.177 54.840 -0.252 0.000 0.747 8 L CB -0.662 41.116 42.059 -0.468 0.000 0.896 8 L HN 0.243 nan 8.230 nan 0.000 0.432 9 A N -0.084 122.676 122.820 -0.100 0.000 1.892 9 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 9 A C 2.440 180.001 177.584 -0.038 0.000 1.188 9 A CA 2.031 54.048 52.037 -0.033 0.000 0.631 9 A CB -0.806 18.205 19.000 0.020 0.000 0.822 9 A HN 0.562 nan 8.150 nan 0.000 0.447 10 A N -0.327 122.475 122.820 -0.030 0.000 1.877 10 A HA 0.180 4.499 4.320 -0.002 0.000 0.216 10 A C 2.535 180.095 177.584 -0.039 0.000 1.186 10 A CA 2.133 54.156 52.037 -0.024 0.000 0.620 10 A CB -1.089 17.906 19.000 -0.008 0.000 0.822 10 A HN 1.130 nan 8.150 nan 0.000 0.443 11 A N -0.524 122.268 122.820 -0.046 0.000 1.908 11 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 11 A C 2.268 179.781 177.584 -0.117 0.000 1.181 11 A CA 1.932 53.930 52.037 -0.065 0.000 0.627 11 A CB -0.548 18.408 19.000 -0.073 0.000 0.818 11 A HN 0.542 nan 8.150 nan 0.000 0.445 12 M N -1.181 118.329 119.600 -0.149 0.000 2.254 12 M HA -0.100 4.379 4.480 -0.002 0.000 0.265 12 M C 2.246 178.447 176.300 -0.165 0.000 1.066 12 M CA 1.808 56.995 55.300 -0.189 0.000 1.123 12 M CB -0.229 32.259 32.600 -0.186 0.000 1.388 12 M HN 0.490 nan 8.290 nan 0.000 0.425 13 K N 0.744 121.083 120.400 -0.102 0.000 2.057 13 K HA -0.111 4.207 4.320 -0.002 0.000 0.206 13 K C 1.855 178.409 176.600 -0.075 0.000 1.050 13 K CA 1.252 57.495 56.287 -0.073 0.000 0.935 13 K CB 0.084 32.562 32.500 -0.036 0.000 0.715 13 K HN 0.221 nan 8.250 nan 0.000 0.439 14 R N 0.171 120.629 120.500 -0.070 0.000 2.280 14 R HA 0.014 4.352 4.340 -0.002 0.000 0.207 14 R C 1.314 177.566 176.300 -0.080 0.000 1.043 14 R CA 0.535 56.599 56.100 -0.061 0.000 1.006 14 R CB 0.035 30.308 30.300 -0.046 0.000 0.885 14 R HN 0.233 nan 8.270 nan 0.000 0.467 15 L N -0.454 120.699 121.223 -0.118 0.000 2.700 15 L HA 0.266 4.605 4.340 -0.002 0.000 0.234 15 L C 0.761 177.524 176.870 -0.179 0.000 1.156 15 L CA -0.018 54.735 54.840 -0.146 0.000 0.946 15 L CB 0.770 42.722 42.059 -0.177 0.000 1.216 15 L HN 0.339 nan 8.230 nan 0.000 0.493 16 G N 0.108 108.820 108.800 -0.148 0.000 2.137 16 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.237 16 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.237 16 G C 0.652 175.444 174.900 -0.181 0.000 1.002 16 G CA 0.139 45.166 45.100 -0.122 0.000 0.702 16 G HN 0.324 nan 8.290 nan 0.000 0.515 17 L N -0.182 120.861 121.223 -0.301 0.000 2.446 17 L HA 0.174 4.513 4.340 -0.002 0.000 0.219 17 L C 1.222 177.995 176.870 -0.162 0.000 1.116 17 L CA 0.147 54.687 54.840 -0.500 0.000 0.844 17 L CB 0.035 41.517 42.059 -0.961 0.000 0.970 17 L HN 0.209 nan 8.230 nan 0.000 0.457 18 D N 1.254 121.636 120.400 -0.029 0.000 2.382 18 D HA -0.017 4.622 4.640 -0.002 0.000 0.259 18 D C 0.277 176.662 176.300 0.142 0.000 1.224 18 D CA 0.453 54.510 54.000 0.095 0.000 0.894 18 D CB 0.037 40.867 40.800 0.049 0.000 1.127 18 D HN 0.137 nan 8.370 nan 0.000 0.487 19 N N 1.853 120.692 118.700 0.232 0.000 2.776 19 N HA -0.307 4.431 4.740 -0.002 0.000 0.250 19 N C -0.899 174.737 175.510 0.211 0.000 1.112 19 N CA 0.203 53.372 53.050 0.198 0.000 0.733 19 N CB -1.622 36.923 38.487 0.098 0.000 1.097 19 N HN 0.449 nan 8.380 nan 0.000 0.558 20 Y N 1.871 122.296 120.300 0.210 0.000 2.496 20 Y HA 0.156 4.705 4.550 -0.003 0.000 0.334 20 Y C 0.985 177.077 175.900 0.320 0.000 1.080 20 Y CA 0.107 58.318 58.100 0.185 0.000 1.355 20 Y CB 0.286 38.792 38.460 0.075 0.000 1.193 20 Y HN 0.087 nan 8.280 nan 0.000 0.523 21 R N 4.294 124.581 120.500 -0.355 0.000 3.405 21 R HA -0.264 4.075 4.340 -0.002 0.000 0.258 21 R C 1.087 177.319 176.300 -0.114 0.000 1.030 21 R CA 0.863 56.843 56.100 -0.200 0.000 0.691 21 R CB -1.941 28.276 30.300 -0.138 0.000 1.093 21 R HN 1.291 nan 8.270 nan 0.000 0.448 22 G N -1.667 107.077 108.800 -0.093 0.000 2.241 22 G HA2 -0.364 3.594 3.960 -0.002 0.000 0.244 22 G HA3 -0.364 3.594 3.960 -0.002 0.000 0.244 22 G C -0.133 174.679 174.900 -0.146 0.000 0.998 22 G CA 0.278 45.269 45.100 -0.182 0.000 0.621 22 G HN 0.355 nan 8.290 nan 0.000 0.519 23 Y N 2.952 123.336 120.300 0.141 0.000 2.404 23 Y HA 0.522 5.070 4.550 -0.003 0.000 0.344 23 Y C 1.333 177.388 175.900 0.259 0.000 0.995 23 Y CA -0.219 57.967 58.100 0.144 0.000 1.201 23 Y CB 1.003 39.457 38.460 -0.011 0.000 1.151 23 Y HN 0.396 nan 8.280 nan 0.000 0.517 24 S N 3.057 118.948 115.700 0.319 0.000 2.580 24 S HA 0.033 4.501 4.470 -0.002 0.000 0.266 24 S C 1.276 176.089 174.600 0.355 0.000 1.354 24 S CA -0.728 57.629 58.200 0.261 0.000 1.008 24 S CB 0.657 63.951 63.200 0.157 0.000 0.898 24 S HN 0.889 nan 8.310 nan 0.000 0.555 25 L N 1.484 122.879 121.223 0.286 0.000 2.042 25 L HA -0.069 4.270 4.340 -0.002 0.000 0.210 25 L C 2.629 179.696 176.870 0.328 0.000 1.076 25 L CA 1.955 56.991 54.840 0.326 0.000 0.749 25 L CB -1.395 40.762 42.059 0.164 0.000 0.893 25 L HN 1.050 nan 8.230 nan 0.000 0.432 26 G N -0.505 108.462 108.800 0.278 0.000 2.485 26 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.221 26 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.221 26 G C 1.331 176.369 174.900 0.230 0.000 1.115 26 G CA 0.727 46.022 45.100 0.324 0.000 0.751 26 G HN 0.422 nan 8.290 nan 0.000 0.567 27 N N 0.127 118.928 118.700 0.169 0.000 2.120 27 N HA -0.111 4.627 4.740 -0.002 0.000 0.188 27 N C 1.929 177.298 175.510 -0.234 0.000 1.024 27 N CA 1.252 54.314 53.050 0.021 0.000 0.852 27 N CB -0.262 38.107 38.487 -0.196 0.000 1.003 27 N HN 0.612 nan 8.380 nan 0.000 0.424 28 W N 0.904 122.140 121.300 -0.107 0.000 2.453 28 W HA 0.044 4.703 4.660 -0.001 0.000 0.289 28 W C 2.294 178.695 176.519 -0.198 0.000 1.215 28 W CA -0.104 57.086 57.345 -0.259 0.000 1.297 28 W CB -0.667 28.646 29.460 -0.244 0.000 1.113 28 W HN -0.204 nan 8.180 nan 0.000 0.551 29 V N -0.451 119.521 119.914 0.097 0.000 2.358 29 V HA -0.314 3.805 4.120 -0.002 0.000 0.246 29 V C 2.168 178.164 176.094 -0.163 0.000 1.047 29 V CA 1.713 64.065 62.300 0.088 0.000 1.035 29 V CB -1.182 30.769 31.823 0.214 0.000 0.658 29 V HN 0.392 nan 8.190 nan 0.000 0.452 30 c N 0.437 118.762 118.600 -0.458 0.000 2.429 30 c HA -0.096 4.473 4.570 -0.002 0.000 0.277 30 c C 3.106 176.981 174.090 -0.358 0.000 1.262 30 c CA 0.887 56.664 56.329 -0.920 0.000 1.733 30 c CB -1.185 40.855 42.510 -0.784 0.000 2.010 30 c HN 0.585 nan 8.230 nan 0.000 0.483 31 A N 0.284 123.009 122.820 -0.159 0.000 1.908 31 A HA 0.058 4.377 4.320 -0.002 0.000 0.218 31 A C 2.450 179.926 177.584 -0.180 0.000 1.181 31 A CA 2.307 54.267 52.037 -0.129 0.000 0.627 31 A CB -1.149 17.602 19.000 -0.415 0.000 0.818 31 A HN 0.829 nan 8.150 nan 0.000 0.445 32 A N -0.644 122.067 122.820 -0.181 0.000 1.930 32 A HA -0.113 4.205 4.320 -0.002 0.000 0.217 32 A C 2.163 179.586 177.584 -0.268 0.000 1.175 32 A CA 1.816 53.788 52.037 -0.109 0.000 0.627 32 A CB -0.377 18.660 19.000 0.062 0.000 0.815 32 A HN 0.404 nan 8.150 nan 0.000 0.443 33 K N -0.772 119.287 120.400 -0.569 0.000 2.002 33 K HA -0.116 4.202 4.320 -0.002 0.000 0.209 33 K C 1.515 177.669 176.600 -0.742 0.000 1.048 33 K CA 1.614 57.242 56.287 -1.100 0.000 0.930 33 K CB -0.413 31.324 32.500 -1.271 0.000 0.714 33 K HN 0.429 nan 8.250 nan 0.000 0.438 34 F N 1.556 121.302 119.950 -0.340 0.000 2.456 34 F HA 0.009 4.534 4.527 -0.003 0.000 0.298 34 F C 2.403 178.136 175.800 -0.111 0.000 1.104 34 F CA 0.576 58.462 58.000 -0.190 0.000 1.435 34 F CB 0.107 39.016 39.000 -0.151 0.000 1.078 34 F HN 0.066 nan 8.300 nan 0.000 0.546 35 E N -0.342 119.878 120.200 0.033 0.000 2.051 35 E HA -0.078 4.271 4.350 -0.002 0.000 0.189 35 E C 1.996 178.607 176.600 0.019 0.000 0.979 35 E CA 1.649 58.087 56.400 0.062 0.000 0.803 35 E CB -0.279 29.472 29.700 0.086 0.000 0.761 35 E HN 0.380 nan 8.360 nan 0.000 0.451 36 S N -1.069 114.602 115.700 -0.047 0.000 2.787 36 S HA 0.081 4.549 4.470 -0.002 0.000 0.255 36 S C 0.459 175.011 174.600 -0.079 0.000 1.051 36 S CA 0.104 58.290 58.200 -0.023 0.000 1.124 36 S CB -0.147 63.073 63.200 0.034 0.000 1.104 36 S HN 0.286 nan 8.310 nan 0.000 0.623 37 N N 0.983 119.537 118.700 -0.242 0.000 2.740 37 N HA -0.226 4.513 4.740 -0.002 0.000 0.248 37 N C -0.798 174.605 175.510 -0.178 0.000 1.062 37 N CA 0.713 53.554 53.050 -0.348 0.000 0.704 37 N CB -1.209 37.176 38.487 -0.170 0.000 0.968 37 N HN 0.480 nan 8.380 nan 0.000 0.547 38 F N -2.307 117.630 119.950 -0.022 0.000 3.034 38 F HA -0.249 4.277 4.527 -0.002 0.000 0.286 38 F C 0.669 176.514 175.800 0.076 0.000 0.804 38 F CA 1.225 59.242 58.000 0.027 0.000 1.161 38 F CB -2.340 36.701 39.000 0.068 0.000 1.317 38 F HN 0.383 nan 8.300 nan 0.000 0.453 39 N N -0.112 118.696 118.700 0.180 0.000 2.439 39 N HA 0.263 5.002 4.740 -0.002 0.000 0.249 39 N C 1.192 176.773 175.510 0.119 0.000 1.003 39 N CA 0.296 53.419 53.050 0.122 0.000 0.942 39 N CB 0.917 39.452 38.487 0.080 0.000 1.115 39 N HN 0.125 nan 8.380 nan 0.000 0.505 40 T N 1.614 116.228 114.554 0.099 0.000 2.849 40 T HA -0.133 4.216 4.350 -0.002 0.000 0.270 40 T C 0.823 175.646 174.700 0.205 0.000 1.066 40 T CA 1.353 63.524 62.100 0.119 0.000 1.130 40 T CB -0.249 68.666 68.868 0.079 0.000 0.864 40 T HN 0.594 nan 8.240 nan 0.000 0.481 41 H N -0.155 118.981 119.070 0.109 0.000 2.539 41 H HA 0.511 5.065 4.556 -0.002 0.000 0.269 41 H C 1.000 176.378 175.328 0.085 0.000 0.980 41 H CA -0.683 55.423 56.048 0.096 0.000 1.152 41 H CB 0.232 30.038 29.762 0.074 0.000 1.407 41 H HN 0.254 nan 8.280 nan 0.000 0.564 42 A N 1.902 124.832 122.820 0.184 0.000 2.511 42 A HA 0.259 4.578 4.320 -0.002 0.000 0.242 42 A C 0.701 178.329 177.584 0.073 0.000 1.069 42 A CA 0.326 52.429 52.037 0.110 0.000 0.763 42 A CB -0.029 19.021 19.000 0.083 0.000 1.001 42 A HN 0.394 nan 8.150 nan 0.000 0.498 43 T N 0.310 114.869 114.554 0.009 0.000 2.900 43 T HA 0.690 5.039 4.350 -0.002 0.000 0.303 43 T C -0.987 173.658 174.700 -0.092 0.000 1.142 43 T CA -1.069 60.968 62.100 -0.105 0.000 1.007 43 T CB 1.614 70.378 68.868 -0.172 0.000 1.156 43 T HN 0.596 nan 8.240 nan 0.000 0.490 44 N N 0.945 119.565 118.700 -0.134 0.000 2.324 44 N HA 0.355 5.094 4.740 -0.002 0.000 0.285 44 N C -1.122 174.327 175.510 -0.102 0.000 1.076 44 N CA -0.711 52.292 53.050 -0.078 0.000 0.864 44 N CB 3.149 41.619 38.487 -0.029 0.000 1.632 44 N HN 0.522 nan 8.380 nan 0.000 0.478 45 R N 1.139 121.597 120.500 -0.071 0.000 2.404 45 R HA 0.391 4.730 4.340 -0.002 0.000 0.291 45 R C -0.219 176.061 176.300 -0.034 0.000 1.025 45 R CA -0.557 55.505 56.100 -0.062 0.000 0.991 45 R CB 0.889 31.163 30.300 -0.044 0.000 1.053 45 R HN 0.474 nan 8.270 nan 0.000 0.479 46 N N 0.183 118.866 118.700 -0.027 0.000 2.466 46 N HA 0.122 4.861 4.740 -0.002 0.000 0.294 46 N C 0.595 176.096 175.510 -0.016 0.000 1.129 46 N CA -0.302 52.740 53.050 -0.013 0.000 0.931 46 N CB 1.605 40.088 38.487 -0.007 0.000 1.193 46 N HN 0.426 nan 8.380 nan 0.000 0.500 47 T N -0.063 114.483 114.554 -0.012 0.000 2.699 47 T HA -0.187 4.162 4.350 -0.002 0.000 0.268 47 T C 1.126 175.813 174.700 -0.022 0.000 1.036 47 T CA 1.475 63.567 62.100 -0.014 0.000 1.147 47 T CB -0.274 68.589 68.868 -0.009 0.000 0.862 47 T HN 0.669 nan 8.240 nan 0.000 0.446 48 D N 0.960 121.342 120.400 -0.030 0.000 2.392 48 D HA 0.053 4.692 4.640 -0.002 0.000 0.228 48 D C 1.586 177.857 176.300 -0.048 0.000 1.003 48 D CA 0.927 54.900 54.000 -0.045 0.000 0.917 48 D CB -0.518 40.242 40.800 -0.066 0.000 0.890 48 D HN 0.574 nan 8.370 nan 0.000 0.532 49 G N 0.364 109.142 108.800 -0.036 0.000 2.194 49 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.236 49 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.236 49 G C 0.416 175.302 174.900 -0.024 0.000 0.987 49 G CA 0.392 45.474 45.100 -0.030 0.000 0.635 49 G HN 0.770 nan 8.290 nan 0.000 0.520 50 S N -0.428 115.252 115.700 -0.032 0.000 2.681 50 S HA 0.811 5.279 4.470 -0.002 0.000 0.270 50 S C -0.035 174.562 174.600 -0.004 0.000 1.209 50 S CA 0.544 58.739 58.200 -0.008 0.000 0.988 50 S CB 2.194 65.373 63.200 -0.035 0.000 1.006 50 S HN 0.658 nan 8.310 nan 0.000 0.558 51 T N 1.147 115.711 114.554 0.016 0.000 2.906 51 T HA 0.467 4.816 4.350 -0.002 0.000 0.295 51 T C -1.619 172.990 174.700 -0.151 0.000 1.061 51 T CA -0.769 61.245 62.100 -0.143 0.000 1.000 51 T CB 1.359 70.038 68.868 -0.315 0.000 1.103 51 T HN 0.646 nan 8.240 nan 0.000 0.486 52 D N 1.624 121.905 120.400 -0.199 0.000 2.193 52 D HA 0.353 4.992 4.640 -0.002 0.000 0.244 52 D C -0.963 175.222 176.300 -0.192 0.000 1.064 52 D CA -0.078 53.895 54.000 -0.045 0.000 0.845 52 D CB 1.319 42.137 40.800 0.030 0.000 1.148 52 D HN 0.425 nan 8.370 nan 0.000 0.464 53 Y N 0.368 120.739 120.300 0.119 0.000 2.393 53 Y HA 0.492 5.041 4.550 -0.002 0.000 0.341 53 Y C 1.156 177.128 175.900 0.120 0.000 0.988 53 Y CA -0.218 57.948 58.100 0.110 0.000 1.078 53 Y CB 2.174 40.694 38.460 0.101 0.000 1.203 53 Y HN 0.678 nan 8.280 nan 0.000 0.453 54 G N 1.884 110.842 108.800 0.263 0.000 2.698 54 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.225 54 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.225 54 G C 0.492 175.487 174.900 0.158 0.000 1.345 54 G CA -0.143 45.085 45.100 0.213 0.000 0.871 54 G HN 0.832 nan 8.290 nan 0.000 0.540 55 I N -0.244 120.402 120.570 0.126 0.000 2.567 55 I HA 0.067 4.236 4.170 -0.002 0.000 0.257 55 I C 1.944 178.100 176.117 0.066 0.000 1.184 55 I CA 1.330 62.684 61.300 0.089 0.000 1.451 55 I CB -0.133 37.897 38.000 0.051 0.000 1.089 55 I HN 0.368 nan 8.210 nan 0.000 0.441 56 L N 0.262 121.545 121.223 0.099 0.000 2.857 56 L HA 0.192 4.531 4.340 -0.002 0.000 0.249 56 L C 0.093 177.153 176.870 0.317 0.000 1.172 56 L CA -0.123 54.792 54.840 0.125 0.000 0.980 56 L CB 0.273 42.388 42.059 0.093 0.000 1.299 56 L HN 0.185 nan 8.230 nan 0.000 0.535 57 Q N 1.006 120.951 119.800 0.242 0.000 2.439 57 Q HA -0.187 4.151 4.340 -0.002 0.000 0.325 57 Q C -0.171 175.990 176.000 0.267 0.000 1.372 57 Q CA 0.984 56.928 55.803 0.235 0.000 0.909 57 Q CB -1.703 27.158 28.738 0.205 0.000 1.167 57 Q HN 0.502 nan 8.270 nan 0.000 0.418 58 I N 1.850 122.591 120.570 0.285 0.000 2.441 58 I HA -0.009 4.160 4.170 -0.002 0.000 0.287 58 I C 1.083 177.412 176.117 0.353 0.000 1.049 58 I CA -0.240 61.218 61.300 0.262 0.000 1.381 58 I CB 0.645 38.778 38.000 0.221 0.000 1.409 58 I HN 0.267 nan 8.210 nan 0.000 0.523 59 N N 3.175 122.128 118.700 0.422 0.000 2.515 59 N HA 0.113 4.852 4.740 -0.002 0.000 0.279 59 N C 0.525 176.245 175.510 0.350 0.000 1.164 59 N CA -0.628 52.636 53.050 0.357 0.000 0.982 59 N CB 1.185 39.832 38.487 0.268 0.000 1.170 59 N HN 0.534 nan 8.380 nan 0.000 0.474 60 S N 0.020 115.877 115.700 0.263 0.000 2.603 60 S HA -0.016 4.453 4.470 -0.002 0.000 0.220 60 S C 1.522 176.119 174.600 -0.004 0.000 0.967 60 S CA -0.198 58.101 58.200 0.165 0.000 0.920 60 S CB -0.373 62.969 63.200 0.236 0.000 0.773 60 S HN 0.705 nan 8.310 nan 0.000 0.529 61 R N -0.026 120.406 120.500 -0.112 0.000 2.062 61 R HA 0.064 4.402 4.340 -0.002 0.000 0.226 61 R C 1.264 177.269 176.300 -0.490 0.000 1.125 61 R CA 1.416 57.297 56.100 -0.365 0.000 0.966 61 R CB -0.138 29.830 30.300 -0.553 0.000 0.861 61 R HN 0.590 nan 8.270 nan 0.000 0.433 62 W N -1.967 119.089 121.300 -0.407 0.000 2.792 62 W HA 0.206 4.865 4.660 -0.003 0.000 0.262 62 W C 1.328 177.387 176.519 -0.766 0.000 1.212 62 W CA -0.703 56.179 57.345 -0.772 0.000 1.433 62 W CB 0.041 28.638 29.460 -1.438 0.000 1.004 62 W HN 0.066 nan 8.180 nan 0.000 0.608 63 W N -0.554 120.871 121.300 0.209 0.000 2.777 63 W HA 0.204 4.863 4.660 -0.002 0.000 0.260 63 W C 0.808 177.373 176.519 0.076 0.000 1.194 63 W CA 0.112 57.534 57.345 0.128 0.000 1.447 63 W CB -0.229 29.294 29.460 0.105 0.000 1.009 63 W HN -0.338 nan 8.180 nan 0.000 0.613 64 c N -0.249 118.488 118.600 0.228 0.000 2.994 64 c HA 0.652 5.220 4.570 -0.002 0.000 0.304 64 c C -0.603 173.509 174.090 0.037 0.000 1.273 64 c CA -1.205 55.192 56.329 0.112 0.000 1.537 64 c CB 1.081 43.639 42.510 0.080 0.000 2.001 64 c HN 0.154 nan 8.230 nan 0.000 0.471 65 N N 1.100 119.796 118.700 -0.008 0.000 2.424 65 N HA 0.394 5.132 4.740 -0.002 0.000 0.271 65 N C 0.082 175.553 175.510 -0.065 0.000 0.985 65 N CA -0.194 52.840 53.050 -0.025 0.000 0.921 65 N CB 1.202 39.678 38.487 -0.018 0.000 1.149 65 N HN 0.872 nan 8.380 nan 0.000 0.492 66 D N 2.068 122.436 120.400 -0.052 0.000 2.398 66 D HA 0.212 4.851 4.640 -0.002 0.000 0.210 66 D C 1.201 177.490 176.300 -0.018 0.000 1.094 66 D CA 0.429 54.387 54.000 -0.070 0.000 0.839 66 D CB -0.113 40.674 40.800 -0.022 0.000 0.963 66 D HN 0.682 nan 8.370 nan 0.000 0.506 67 G N 1.724 110.517 108.800 -0.011 0.000 2.417 67 G HA2 -0.429 3.530 3.960 -0.002 0.000 0.233 67 G HA3 -0.429 3.530 3.960 -0.002 0.000 0.233 67 G C 1.260 176.162 174.900 0.003 0.000 1.103 67 G CA 0.269 45.366 45.100 -0.006 0.000 0.647 67 G HN 0.499 nan 8.290 nan 0.000 0.512 68 R N 1.316 121.828 120.500 0.019 0.000 2.299 68 R HA 0.223 4.562 4.340 -0.002 0.000 0.197 68 R C -0.076 176.232 176.300 0.013 0.000 0.971 68 R CA 1.274 57.388 56.100 0.022 0.000 1.030 68 R CB 0.000 30.329 30.300 0.047 0.000 0.932 68 R HN 0.350 nan 8.270 nan 0.000 0.477 69 T N 4.072 118.629 114.554 0.005 0.000 2.770 69 T HA 0.288 4.637 4.350 -0.002 0.000 0.297 69 T C -2.577 172.098 174.700 -0.041 0.000 0.997 69 T CA -1.389 60.702 62.100 -0.016 0.000 0.949 69 T CB 1.733 70.594 68.868 -0.013 0.000 0.941 69 T HN 0.129 nan 8.240 nan 0.000 0.457 70 P HA 0.199 nan 4.420 nan 0.000 0.262 70 P C 0.844 178.094 177.300 -0.084 0.000 1.199 70 P CA 0.366 63.432 63.100 -0.056 0.000 0.763 70 P CB 0.338 32.007 31.700 -0.051 0.000 0.790 71 G N 2.100 110.853 108.800 -0.078 0.000 2.160 71 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.244 71 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.244 71 G C 0.322 175.141 174.900 -0.134 0.000 1.022 71 G CA 0.169 45.209 45.100 -0.099 0.000 0.741 71 G HN 0.818 nan 8.290 nan 0.000 0.508 72 S N -0.703 114.931 115.700 -0.111 0.000 2.544 72 S HA 0.212 4.681 4.470 -0.002 0.000 0.290 72 S C 1.609 176.151 174.600 -0.096 0.000 1.276 72 S CA 0.939 59.068 58.200 -0.118 0.000 1.075 72 S CB 0.771 63.932 63.200 -0.064 0.000 0.849 72 S HN 0.542 nan 8.310 nan 0.000 0.494 73 K N 4.083 124.415 120.400 -0.113 0.000 2.296 73 K HA -0.018 4.301 4.320 -0.002 0.000 0.200 73 K C 0.796 177.388 176.600 -0.014 0.000 1.048 73 K CA 0.631 56.892 56.287 -0.044 0.000 0.966 73 K CB -0.295 32.219 32.500 0.024 0.000 0.754 73 K HN 0.931 nan 8.250 nan 0.000 0.466 74 N N 1.006 119.700 118.700 -0.009 0.000 2.699 74 N HA -0.189 4.550 4.740 -0.002 0.000 0.256 74 N C 0.316 175.871 175.510 0.075 0.000 0.993 74 N CA -0.263 52.810 53.050 0.039 0.000 0.759 74 N CB -0.216 38.285 38.487 0.024 0.000 0.906 74 N HN 0.106 nan 8.380 nan 0.000 0.541 75 L N -0.397 120.879 121.223 0.089 0.000 2.191 75 L HA -0.127 4.212 4.340 -0.002 0.000 0.212 75 L C 2.210 179.214 176.870 0.224 0.000 1.103 75 L CA 1.264 56.193 54.840 0.147 0.000 0.769 75 L CB -1.026 41.113 42.059 0.134 0.000 0.908 75 L HN 0.610 nan 8.230 nan 0.000 0.438 76 c N -0.309 118.452 118.600 0.269 0.000 2.626 76 c HA 0.146 4.715 4.570 -0.002 0.000 0.266 76 c C 1.005 175.161 174.090 0.110 0.000 1.317 76 c CA -0.707 55.739 56.329 0.194 0.000 1.716 76 c CB -1.411 41.221 42.510 0.203 0.000 1.819 76 c HN 0.613 nan 8.230 nan 0.000 0.578 77 N N 0.706 119.462 118.700 0.093 0.000 2.696 77 N HA -0.194 4.544 4.740 -0.002 0.000 0.256 77 N C -0.815 174.719 175.510 0.040 0.000 1.031 77 N CA 0.863 53.946 53.050 0.055 0.000 0.730 77 N CB -0.856 37.658 38.487 0.045 0.000 0.894 77 N HN 0.543 nan 8.380 nan 0.000 0.544 78 I N -0.009 120.585 120.570 0.040 0.000 2.827 78 I HA 0.418 4.587 4.170 -0.002 0.000 0.298 78 I C -2.325 173.791 176.117 -0.002 0.000 1.235 78 I CA -1.875 59.437 61.300 0.020 0.000 1.021 78 I CB 2.494 40.513 38.000 0.031 0.000 1.259 78 I HN -0.158 nan 8.210 nan 0.000 0.427 79 P HA 0.148 nan 4.420 nan 0.000 0.275 79 P C 0.463 177.696 177.300 -0.113 0.000 1.227 79 P CA -0.064 62.999 63.100 -0.062 0.000 0.781 79 P CB 0.886 32.554 31.700 -0.054 0.000 0.906 80 c N 1.412 119.877 118.600 -0.226 0.000 2.419 80 c HA -0.118 4.451 4.570 -0.002 0.000 0.281 80 c C 2.880 176.731 174.090 -0.399 0.000 1.336 80 c CA 1.657 57.722 56.329 -0.441 0.000 1.770 80 c CB -1.877 40.015 42.510 -1.030 0.000 1.929 80 c HN 0.705 nan 8.230 nan 0.000 0.509 81 S N 1.900 117.446 115.700 -0.256 0.000 2.419 81 S HA -0.122 4.347 4.470 -0.002 0.000 0.235 81 S C 1.877 176.453 174.600 -0.040 0.000 1.019 81 S CA 1.299 59.431 58.200 -0.113 0.000 0.982 81 S CB -0.475 62.684 63.200 -0.068 0.000 0.789 81 S HN 0.662 nan 8.310 nan 0.000 0.490 82 A N 1.020 123.815 122.820 -0.041 0.000 2.067 82 A HA 0.211 4.530 4.320 -0.002 0.000 0.219 82 A C 1.861 179.461 177.584 0.026 0.000 1.158 82 A CA 0.876 52.912 52.037 -0.002 0.000 0.661 82 A CB -0.499 18.497 19.000 -0.005 0.000 0.801 82 A HN 0.469 nan 8.150 nan 0.000 0.452 83 L N -1.113 120.126 121.223 0.027 0.000 2.591 83 L HA 0.148 4.486 4.340 -0.002 0.000 0.228 83 L C 1.295 178.246 176.870 0.136 0.000 1.133 83 L CA 0.707 55.596 54.840 0.082 0.000 0.880 83 L CB -0.245 41.877 42.059 0.105 0.000 1.033 83 L HN 0.202 nan 8.230 nan 0.000 0.450 84 L N -1.656 119.650 121.223 0.138 0.000 2.607 84 L HA 0.226 4.565 4.340 -0.002 0.000 0.228 84 L C 1.043 178.053 176.870 0.233 0.000 1.123 84 L CA 0.261 55.230 54.840 0.214 0.000 0.890 84 L CB -0.679 41.490 42.059 0.184 0.000 1.103 84 L HN 0.028 nan 8.230 nan 0.000 0.468 85 S N -0.718 115.073 115.700 0.151 0.000 2.585 85 S HA 0.093 4.562 4.470 -0.002 0.000 0.273 85 S C 1.508 176.190 174.600 0.136 0.000 1.339 85 S CA 0.270 58.550 58.200 0.133 0.000 1.028 85 S CB 1.233 64.483 63.200 0.083 0.000 0.906 85 S HN 0.453 nan 8.310 nan 0.000 0.528 86 S N 0.563 116.331 115.700 0.114 0.000 2.447 86 S HA -0.098 4.370 4.470 -0.002 0.000 0.233 86 S C 0.488 175.190 174.600 0.169 0.000 1.006 86 S CA 0.522 58.789 58.200 0.112 0.000 0.957 86 S CB -0.276 62.936 63.200 0.020 0.000 0.773 86 S HN 0.758 nan 8.310 nan 0.000 0.507 87 D N 2.059 122.524 120.400 0.109 0.000 2.325 87 D HA 0.139 4.778 4.640 -0.002 0.000 0.251 87 D C 1.045 177.383 176.300 0.064 0.000 1.196 87 D CA -0.425 53.627 54.000 0.087 0.000 0.866 87 D CB 0.790 41.619 40.800 0.047 0.000 1.101 87 D HN 0.498 nan 8.370 nan 0.000 0.476 88 I N 0.945 121.534 120.570 0.032 0.000 3.684 88 I HA -0.004 4.165 4.170 -0.002 0.000 0.304 88 I C 1.274 177.355 176.117 -0.060 0.000 1.278 88 I CA -0.252 61.025 61.300 -0.038 0.000 1.272 88 I CB -0.078 37.830 38.000 -0.154 0.000 1.029 88 I HN 0.083 nan 8.210 nan 0.000 0.458 89 T N 1.929 116.456 114.554 -0.044 0.000 2.665 89 T HA -0.213 4.136 4.350 -0.002 0.000 0.268 89 T C 2.141 176.805 174.700 -0.059 0.000 1.035 89 T CA 2.169 64.233 62.100 -0.060 0.000 1.151 89 T CB -0.254 68.591 68.868 -0.039 0.000 0.862 89 T HN 0.646 nan 8.240 nan 0.000 0.438 90 A N 1.082 123.885 122.820 -0.029 0.000 1.898 90 A HA -0.059 4.259 4.320 -0.002 0.000 0.216 90 A C 2.630 180.201 177.584 -0.022 0.000 1.181 90 A CA 1.857 53.883 52.037 -0.020 0.000 0.620 90 A CB -0.830 18.171 19.000 0.001 0.000 0.819 90 A HN 0.434 nan 8.150 nan 0.000 0.442 91 S N -0.461 115.229 115.700 -0.017 0.000 2.370 91 S HA -0.171 4.298 4.470 -0.002 0.000 0.226 91 S C 2.067 176.627 174.600 -0.067 0.000 1.033 91 S CA 1.750 59.944 58.200 -0.011 0.000 1.011 91 S CB -0.688 62.511 63.200 -0.001 0.000 0.852 91 S HN 0.914 nan 8.310 nan 0.000 0.457 92 V N 1.094 120.928 119.914 -0.134 0.000 2.453 92 V HA -0.030 4.089 4.120 -0.002 0.000 0.247 92 V C 1.766 177.711 176.094 -0.247 0.000 1.048 92 V CA 1.567 63.724 62.300 -0.239 0.000 1.049 92 V CB -0.817 30.824 31.823 -0.304 0.000 0.672 92 V HN 0.253 nan 8.190 nan 0.000 0.457 93 N N 0.175 118.772 118.700 -0.170 0.000 2.166 93 N HA -0.156 4.582 4.740 -0.002 0.000 0.186 93 N C 1.909 177.348 175.510 -0.118 0.000 1.019 93 N CA 1.857 54.817 53.050 -0.149 0.000 0.856 93 N CB -0.922 37.512 38.487 -0.088 0.000 0.993 93 N HN 0.686 nan 8.380 nan 0.000 0.426 94 c N 0.944 119.499 118.600 -0.075 0.000 2.446 94 c HA 0.135 4.704 4.570 -0.002 0.000 0.277 94 c C 2.780 176.802 174.090 -0.114 0.000 1.275 94 c CA 0.988 57.285 56.329 -0.054 0.000 1.727 94 c CB -1.219 41.292 42.510 0.002 0.000 2.010 94 c HN 0.469 nan 8.230 nan 0.000 0.486 95 A N 0.454 123.237 122.820 -0.062 0.000 1.948 95 A HA -0.233 4.085 4.320 -0.002 0.000 0.220 95 A C 2.186 179.774 177.584 0.006 0.000 1.177 95 A CA 2.043 54.140 52.037 0.100 0.000 0.636 95 A CB -0.618 18.420 19.000 0.064 0.000 0.815 95 A HN 0.782 nan 8.150 nan 0.000 0.449 96 K N -0.613 119.633 120.400 -0.258 0.000 2.097 96 K HA -0.154 4.164 4.320 -0.002 0.000 0.206 96 K C 2.168 178.750 176.600 -0.030 0.000 1.049 96 K CA 1.603 57.658 56.287 -0.386 0.000 0.933 96 K CB -0.119 31.965 32.500 -0.694 0.000 0.717 96 K HN 0.517 nan 8.250 nan 0.000 0.442 97 K N 1.431 121.793 120.400 -0.062 0.000 2.057 97 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 97 K C 2.096 178.635 176.600 -0.102 0.000 1.050 97 K CA 1.158 57.440 56.287 -0.009 0.000 0.935 97 K CB -0.046 32.466 32.500 0.020 0.000 0.715 97 K HN 0.193 nan 8.250 nan 0.000 0.439 98 I N -1.502 118.840 120.570 -0.380 0.000 2.500 98 I HA 0.063 4.232 4.170 -0.002 0.000 0.252 98 I C 1.915 177.881 176.117 -0.251 0.000 1.142 98 I CA 1.354 62.240 61.300 -0.690 0.000 1.451 98 I CB -0.230 36.846 38.000 -1.539 0.000 1.093 98 I HN 0.009 nan 8.210 nan 0.000 0.430 99 A N 0.369 123.204 122.820 0.025 0.000 2.172 99 A HA -0.009 4.309 4.320 -0.002 0.000 0.216 99 A C 2.237 179.949 177.584 0.212 0.000 1.154 99 A CA 1.397 53.552 52.037 0.197 0.000 0.701 99 A CB -0.913 18.398 19.000 0.519 0.000 0.789 99 A HN 0.529 nan 8.150 nan 0.000 0.465 100 S N -0.060 115.746 115.700 0.178 0.000 2.561 100 S HA 0.175 4.644 4.470 -0.002 0.000 0.225 100 S C 1.235 175.881 174.600 0.077 0.000 0.977 100 S CA 0.267 58.550 58.200 0.137 0.000 0.926 100 S CB -0.174 63.111 63.200 0.141 0.000 0.769 100 S HN 0.736 nan 8.310 nan 0.000 0.533 101 G N 0.447 109.277 108.800 0.050 0.000 2.651 101 G HA2 0.436 4.395 3.960 -0.002 0.000 0.260 101 G HA3 0.436 4.395 3.960 -0.002 0.000 0.260 101 G C 1.088 176.002 174.900 0.025 0.000 1.216 101 G CA -0.192 44.924 45.100 0.028 0.000 0.913 101 G HN 0.266 nan 8.290 nan 0.000 0.535 102 G N 0.313 109.118 108.800 0.009 0.000 2.442 102 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.219 102 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.219 102 G C 1.350 176.270 174.900 0.033 0.000 1.141 102 G CA 1.216 46.326 45.100 0.017 0.000 0.763 102 G HN 0.714 nan 8.290 nan 0.000 0.554 103 N N 0.871 119.587 118.700 0.026 0.000 2.314 103 N HA 0.235 4.974 4.740 -0.002 0.000 0.200 103 N C 1.378 176.926 175.510 0.063 0.000 1.135 103 N CA 0.772 53.852 53.050 0.050 0.000 0.835 103 N CB -0.260 38.250 38.487 0.039 0.000 0.989 103 N HN 0.472 nan 8.380 nan 0.000 0.478 104 G N 1.920 110.757 108.800 0.062 0.000 2.651 104 G HA2 -0.404 3.555 3.960 -0.002 0.000 0.315 104 G HA3 -0.404 3.555 3.960 -0.002 0.000 0.315 104 G C 0.783 175.603 174.900 -0.133 0.000 1.258 104 G CA 0.827 45.971 45.100 0.074 0.000 1.002 104 G HN 0.342 nan 8.290 nan 0.000 0.551 105 M N 1.203 120.509 119.600 -0.491 0.000 2.659 105 M HA 0.050 4.528 4.480 -0.002 0.000 0.243 105 M C 2.017 178.102 176.300 -0.357 0.000 1.111 105 M CA 0.951 55.781 55.300 -0.784 0.000 1.070 105 M CB -0.364 30.895 32.600 -2.236 0.000 1.525 105 M HN 0.516 nan 8.290 nan 0.000 0.517 106 N N 0.860 119.550 118.700 -0.017 0.000 2.520 106 N HA -0.042 4.697 4.740 -0.002 0.000 0.185 106 N C 1.608 177.185 175.510 0.113 0.000 1.068 106 N CA 0.786 53.986 53.050 0.250 0.000 0.911 106 N CB -0.049 38.569 38.487 0.219 0.000 0.961 106 N HN 0.321 nan 8.380 nan 0.000 0.446 107 A N 0.009 122.789 122.820 -0.066 0.000 2.125 107 A HA -0.100 4.219 4.320 -0.002 0.000 0.219 107 A C 0.072 177.508 177.584 -0.247 0.000 1.156 107 A CA 0.502 52.412 52.037 -0.212 0.000 0.671 107 A CB -0.125 18.596 19.000 -0.464 0.000 0.794 107 A HN 0.329 nan 8.150 nan 0.000 0.459 108 W N 0.091 121.386 121.300 -0.009 0.000 2.311 108 W HA 0.371 5.029 4.660 -0.003 0.000 0.317 108 W C 0.617 177.212 176.519 0.126 0.000 1.065 108 W CA -0.861 56.506 57.345 0.037 0.000 1.364 108 W CB 1.079 30.521 29.460 -0.029 0.000 1.233 108 W HN -0.036 nan 8.180 nan 0.000 0.409 109 V N 3.870 123.934 119.914 0.251 0.000 2.343 109 V HA -0.325 3.794 4.120 -0.002 0.000 0.247 109 V C 2.298 178.485 176.094 0.154 0.000 1.051 109 V CA 2.683 65.086 62.300 0.171 0.000 1.036 109 V CB -0.928 30.963 31.823 0.113 0.000 0.654 109 V HN 0.686 nan 8.190 nan 0.000 0.451 110 A N -1.056 121.871 122.820 0.177 0.000 1.933 110 A HA -0.287 4.032 4.320 -0.002 0.000 0.218 110 A C 1.953 179.577 177.584 0.066 0.000 1.175 110 A CA 1.972 54.074 52.037 0.109 0.000 0.628 110 A CB -0.870 18.228 19.000 0.164 0.000 0.814 110 A HN 0.769 nan 8.150 nan 0.000 0.444 111 W N 1.725 123.019 121.300 -0.010 0.000 2.379 111 W HA -0.254 4.407 4.660 0.001 0.000 0.307 111 W C 2.423 178.894 176.519 -0.081 0.000 1.200 111 W CA 2.220 59.513 57.345 -0.087 0.000 1.297 111 W CB -0.129 29.262 29.460 -0.116 0.000 1.140 111 W HN 0.414 nan 8.180 nan 0.000 0.507 112 R N 0.036 120.603 120.500 0.112 0.000 2.148 112 R HA -0.005 4.334 4.340 -0.002 0.000 0.227 112 R C 1.606 177.756 176.300 -0.251 0.000 1.103 112 R CA 2.052 58.053 56.100 -0.166 0.000 0.983 112 R CB -1.242 29.133 30.300 0.125 0.000 0.874 112 R HN 0.297 nan 8.270 nan 0.000 0.451 113 N N -0.377 118.218 118.700 -0.176 0.000 2.333 113 N HA 0.040 4.778 4.740 -0.002 0.000 0.178 113 N C 1.195 176.520 175.510 -0.310 0.000 1.018 113 N CA 0.412 53.342 53.050 -0.200 0.000 0.882 113 N CB 0.230 38.637 38.487 -0.132 0.000 0.984 113 N HN 0.094 nan 8.380 nan 0.000 0.434 114 R N -0.634 119.600 120.500 -0.444 0.000 2.373 114 R HA 0.309 4.647 4.340 -0.002 0.000 0.221 114 R C 0.863 176.833 176.300 -0.549 0.000 0.893 114 R CA 0.258 55.972 56.100 -0.643 0.000 1.049 114 R CB -0.130 29.372 30.300 -1.330 0.000 1.119 114 R HN 0.290 nan 8.270 nan 0.000 0.535 115 c N 0.313 118.586 118.600 -0.545 0.000 2.553 115 c HA 0.252 4.821 4.570 -0.002 0.000 0.447 115 c C 1.174 174.899 174.090 -0.609 0.000 1.351 115 c CA -0.580 55.459 56.329 -0.484 0.000 2.354 115 c CB 0.378 42.574 42.510 -0.524 0.000 2.905 115 c HN 0.251 nan 8.230 nan 0.000 0.554 116 K N 1.275 121.037 120.400 -1.063 0.000 2.491 116 K HA 0.289 4.607 4.320 -0.002 0.000 0.279 116 K C 1.197 177.553 176.600 -0.408 0.000 1.026 116 K CA 1.365 57.070 56.287 -0.971 0.000 1.070 116 K CB -0.151 31.652 32.500 -1.160 0.000 0.887 116 K HN 0.672 nan 8.250 nan 0.000 0.481 117 G N 2.382 111.051 108.800 -0.218 0.000 2.241 117 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.244 117 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.244 117 G C 0.289 175.138 174.900 -0.086 0.000 0.998 117 G CA 0.559 45.590 45.100 -0.116 0.000 0.621 117 G HN 0.876 nan 8.290 nan 0.000 0.519 118 T N -1.443 113.058 114.554 -0.089 0.000 2.824 118 T HA 0.499 4.848 4.350 -0.002 0.000 0.277 118 T C 0.072 174.766 174.700 -0.011 0.000 0.975 118 T CA 0.440 62.517 62.100 -0.039 0.000 0.966 118 T CB 1.674 70.536 68.868 -0.010 0.000 1.054 118 T HN 0.170 nan 8.240 nan 0.000 0.533 119 D N 0.620 121.014 120.400 -0.010 0.000 2.498 119 D HA 0.101 4.740 4.640 -0.002 0.000 0.229 119 D C 0.944 177.297 176.300 0.088 0.000 1.188 119 D CA -0.211 53.763 54.000 -0.043 0.000 1.028 119 D CB -0.374 40.392 40.800 -0.057 0.000 1.087 119 D HN 0.353 nan 8.370 nan 0.000 0.510 120 V N 3.672 123.689 119.914 0.171 0.000 3.141 120 V HA -0.163 3.955 4.120 -0.002 0.000 0.265 120 V C 1.631 178.022 176.094 0.495 0.000 1.126 120 V CA 1.363 63.916 62.300 0.421 0.000 1.141 120 V CB -0.683 31.336 31.823 0.327 0.000 0.743 120 V HN 0.686 nan 8.190 nan 0.000 0.492 121 H N -0.421 118.774 119.070 0.208 0.000 2.489 121 H HA -0.072 4.483 4.556 -0.001 0.000 0.293 121 H C 2.283 177.683 175.328 0.120 0.000 1.066 121 H CA 0.751 56.894 56.048 0.159 0.000 1.305 121 H CB 0.098 29.922 29.762 0.103 0.000 1.386 121 H HN 0.541 nan 8.280 nan 0.000 0.551 122 A N 0.913 123.834 122.820 0.168 0.000 1.978 122 A HA -0.187 4.132 4.320 -0.002 0.000 0.220 122 A C 1.552 179.081 177.584 -0.092 0.000 1.170 122 A CA 1.101 53.123 52.037 -0.026 0.000 0.636 122 A CB -0.915 17.982 19.000 -0.172 0.000 0.810 122 A HN 0.507 nan 8.150 nan 0.000 0.448 123 W N 0.154 121.532 121.300 0.130 0.000 2.611 123 W HA 0.049 4.707 4.660 -0.003 0.000 0.251 123 W C 1.592 178.175 176.519 0.107 0.000 1.265 123 W CA 0.967 58.391 57.345 0.131 0.000 1.295 123 W CB -0.146 29.411 29.460 0.162 0.000 1.129 123 W HN 0.519 nan 8.180 nan 0.000 0.630 124 I N -1.993 118.722 120.570 0.241 0.000 4.025 124 I HA 0.303 4.472 4.170 -0.002 0.000 0.336 124 I C 1.065 177.233 176.117 0.085 0.000 1.390 124 I CA -0.588 60.804 61.300 0.153 0.000 1.099 124 I CB -0.372 37.711 38.000 0.137 0.000 1.049 124 I HN -0.293 nan 8.210 nan 0.000 0.394 125 R N 2.448 122.985 120.500 0.061 0.000 2.522 125 R HA 0.232 4.571 4.340 -0.002 0.000 0.284 125 R C 1.169 177.479 176.300 0.017 0.000 1.032 125 R CA 1.341 57.459 56.100 0.029 0.000 1.049 125 R CB 0.346 30.646 30.300 0.001 0.000 0.956 125 R HN 0.585 nan 8.270 nan 0.000 0.422 126 G N 2.972 111.781 108.800 0.015 0.000 2.184 126 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.264 126 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.264 126 G C 0.058 174.965 174.900 0.012 0.000 0.975 126 G CA 0.254 45.360 45.100 0.009 0.000 0.642 126 G HN 0.676 nan 8.290 nan 0.000 0.536 127 c N 1.760 120.372 118.600 0.020 0.000 2.463 127 c HA 0.690 5.259 4.570 -0.002 0.000 0.380 127 c C 0.783 174.881 174.090 0.013 0.000 1.264 127 c CA -1.045 55.294 56.329 0.018 0.000 2.161 127 c CB 0.872 43.398 42.510 0.028 0.000 2.515 127 c HN 0.402 nan 8.230 nan 0.000 0.565 128 R N 3.140 123.645 120.500 0.007 0.000 2.198 128 R HA 0.565 4.903 4.340 -0.002 0.000 0.339 128 R C -0.441 175.861 176.300 0.003 0.000 1.020 128 R CA 0.032 56.135 56.100 0.005 0.000 0.864 128 R CB 0.283 30.584 30.300 0.002 0.000 1.105 128 R HN 0.693 nan 8.270 nan 0.000 0.463 129 L N 0.000 121.226 121.223 0.004 0.000 2.949 129 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 129 L CA 0.000 54.841 54.840 0.002 0.000 0.813 129 L CB 0.000 42.062 42.059 0.006 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502