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 1j1p_1_Y DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY 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 0.000 176.610 176.600 0.016 0.000 0.988 1 K CA 0.000 56.261 56.287 -0.042 0.000 0.838 1 K CB 0.000 32.409 32.500 -0.152 0.000 1.064 2 V N 4.971 124.877 119.914 -0.013 0.000 2.313 2 V HA 0.419 4.539 4.120 0.000 0.000 0.278 2 V C -0.365 175.755 176.094 0.045 0.000 1.017 2 V CA -0.594 61.760 62.300 0.090 0.000 0.823 2 V CB 0.351 32.225 31.823 0.086 0.000 1.010 2 V HN 0.571 nan 8.190 nan 0.000 0.443 3 F N 2.627 122.595 119.950 0.030 0.000 2.450 3 F HA 0.532 5.059 4.527 0.000 0.000 0.339 3 F C 1.341 177.042 175.800 -0.166 0.000 1.146 3 F CA 0.653 58.601 58.000 -0.086 0.000 1.267 3 F CB 0.787 39.684 39.000 -0.171 0.000 1.178 3 F HN 0.536 nan 8.300 nan 0.000 0.585 4 G N 1.797 110.599 108.800 0.003 0.000 2.476 4 G HA2 0.235 4.195 3.960 0.000 0.000 0.286 4 G HA3 0.235 4.195 3.960 0.000 0.000 0.286 4 G C 0.733 175.456 174.900 -0.294 0.000 1.177 4 G CA -0.613 44.442 45.100 -0.074 0.000 0.870 4 G HN 0.772 nan 8.290 nan 0.000 0.528 5 R N -0.018 120.299 120.500 -0.305 0.000 2.082 5 R HA -0.141 4.200 4.340 0.000 0.000 0.234 5 R C 2.352 178.542 176.300 -0.183 0.000 1.136 5 R CA 2.255 58.131 56.100 -0.374 0.000 0.935 5 R CB -0.703 29.633 30.300 0.060 0.000 0.842 5 R HN 0.536 nan 8.270 nan 0.000 0.430 6 c N 0.661 119.225 118.600 -0.061 0.000 2.440 6 c HA -0.038 4.532 4.570 0.000 0.000 0.278 6 c C 2.560 176.642 174.090 -0.013 0.000 1.295 6 c CA 0.844 57.162 56.329 -0.017 0.000 1.738 6 c CB -0.824 41.687 42.510 0.003 0.000 1.987 6 c HN 0.666 nan 8.230 nan 0.000 0.492 7 E N 0.565 120.764 120.200 -0.002 0.000 2.077 7 E HA -0.246 4.104 4.350 0.000 0.000 0.193 7 E C 2.030 178.705 176.600 0.126 0.000 0.989 7 E CA 1.159 57.610 56.400 0.085 0.000 0.800 7 E CB -0.176 29.595 29.700 0.118 0.000 0.746 7 E HN 0.508 nan 8.360 nan 0.000 0.452 8 L N 0.695 121.911 121.223 -0.010 0.000 2.109 8 L HA 0.004 4.345 4.340 0.000 0.000 0.207 8 L C 2.257 179.012 176.870 -0.192 0.000 1.086 8 L CA 1.944 56.606 54.840 -0.297 0.000 0.760 8 L CB -0.641 41.082 42.059 -0.559 0.000 0.910 8 L HN 0.183 nan 8.230 nan 0.000 0.437 9 A N -0.388 122.372 122.820 -0.100 0.000 1.908 9 A HA -0.153 4.168 4.320 0.000 0.000 0.218 9 A C 2.449 180.028 177.584 -0.008 0.000 1.181 9 A CA 1.919 53.943 52.037 -0.022 0.000 0.627 9 A CB -1.156 17.862 19.000 0.031 0.000 0.818 9 A HN 0.548 nan 8.150 nan 0.000 0.445 10 A N -0.296 122.526 122.820 0.004 0.000 1.898 10 A HA 0.198 4.518 4.320 0.000 0.000 0.216 10 A C 2.508 180.109 177.584 0.028 0.000 1.181 10 A CA 2.024 54.074 52.037 0.021 0.000 0.620 10 A CB -0.993 18.026 19.000 0.032 0.000 0.819 10 A HN 1.047 nan 8.150 nan 0.000 0.442 11 A N -0.418 122.422 122.820 0.032 0.000 1.902 11 A HA -0.117 4.203 4.320 0.000 0.000 0.217 11 A C 2.244 179.869 177.584 0.067 0.000 1.181 11 A CA 1.797 53.880 52.037 0.077 0.000 0.623 11 A CB -0.553 18.474 19.000 0.045 0.000 0.818 11 A HN 0.524 nan 8.150 nan 0.000 0.443 12 M N -0.998 118.558 119.600 -0.073 0.000 2.296 12 M HA -0.117 4.363 4.480 0.000 0.000 0.265 12 M C 2.195 178.462 176.300 -0.055 0.000 1.064 12 M CA 1.739 56.971 55.300 -0.113 0.000 1.109 12 M CB -0.253 32.250 32.600 -0.162 0.000 1.396 12 M HN 0.469 nan 8.290 nan 0.000 0.430 13 K N 0.635 121.026 120.400 -0.015 0.000 2.062 13 K HA -0.094 4.226 4.320 0.000 0.000 0.205 13 K C 2.013 178.601 176.600 -0.019 0.000 1.051 13 K CA 1.124 57.407 56.287 -0.006 0.000 0.941 13 K CB 0.108 32.616 32.500 0.012 0.000 0.719 13 K HN 0.223 nan 8.250 nan 0.000 0.440 14 R N -0.538 119.954 120.500 -0.014 0.000 2.120 14 R HA -0.077 4.263 4.340 0.000 0.000 0.234 14 R C 1.409 177.604 176.300 -0.176 0.000 1.123 14 R CA 0.990 57.042 56.100 -0.080 0.000 0.975 14 R CB -0.171 30.081 30.300 -0.080 0.000 0.866 14 R HN 0.384 nan 8.270 nan 0.000 0.446 15 H N -0.471 118.528 119.070 -0.119 0.000 2.555 15 H HA 0.095 4.652 4.556 0.000 0.000 0.283 15 H C 0.758 175.962 175.328 -0.207 0.000 1.037 15 H CA 0.599 56.549 56.048 -0.163 0.000 1.169 15 H CB 0.436 30.076 29.762 -0.204 0.000 1.375 15 H HN 0.429 nan 8.280 nan 0.000 0.582 16 G N 1.514 110.261 108.800 -0.088 0.000 2.273 16 G HA2 -0.271 3.689 3.960 0.000 0.000 0.280 16 G HA3 -0.271 3.689 3.960 0.000 0.000 0.280 16 G C 0.882 175.699 174.900 -0.138 0.000 1.047 16 G CA 0.300 45.349 45.100 -0.085 0.000 0.869 16 G HN 0.455 nan 8.290 nan 0.000 0.502 17 L N -0.647 120.447 121.223 -0.215 0.000 2.554 17 L HA 0.199 4.539 4.340 0.000 0.000 0.225 17 L C 1.168 178.032 176.870 -0.011 0.000 1.104 17 L CA -0.062 54.553 54.840 -0.375 0.000 0.866 17 L CB 0.187 41.744 42.059 -0.836 0.000 1.047 17 L HN 0.220 nan 8.230 nan 0.000 0.468 18 D N 1.260 121.697 120.400 0.062 0.000 2.346 18 D HA -0.026 4.614 4.640 0.000 0.000 0.260 18 D C 0.532 176.938 176.300 0.176 0.000 1.252 18 D CA 0.381 54.470 54.000 0.149 0.000 0.895 18 D CB 0.141 40.999 40.800 0.097 0.000 1.097 18 D HN 0.076 nan 8.370 nan 0.000 0.489 19 N N 2.942 121.788 118.700 0.242 0.000 2.815 19 N HA -0.285 4.455 4.740 0.000 0.000 0.249 19 N C -1.354 174.286 175.510 0.215 0.000 1.114 19 N CA 0.301 53.470 53.050 0.198 0.000 0.717 19 N CB -2.018 36.536 38.487 0.112 0.000 1.074 19 N HN 0.454 nan 8.380 nan 0.000 0.555 20 Y N 1.832 122.249 120.300 0.196 0.000 2.393 20 Y HA 0.350 4.901 4.550 0.000 0.000 0.338 20 Y C 0.712 176.763 175.900 0.252 0.000 1.029 20 Y CA -0.234 57.958 58.100 0.154 0.000 1.239 20 Y CB 0.505 38.998 38.460 0.054 0.000 1.170 20 Y HN 0.156 nan 8.280 nan 0.000 0.515 21 R N 4.460 124.735 120.500 -0.374 0.000 3.322 21 R HA -0.212 4.129 4.340 0.000 0.000 0.253 21 R C 0.997 177.289 176.300 -0.013 0.000 0.987 21 R CA 0.954 56.926 56.100 -0.213 0.000 0.666 21 R CB -2.220 27.936 30.300 -0.241 0.000 1.072 21 R HN 1.416 nan 8.270 nan 0.000 0.447 22 G N -1.810 106.968 108.800 -0.037 0.000 2.159 22 G HA2 -0.374 3.587 3.960 0.000 0.000 0.256 22 G HA3 -0.374 3.587 3.960 0.000 0.000 0.256 22 G C -0.309 174.454 174.900 -0.228 0.000 0.977 22 G CA 0.487 45.503 45.100 -0.140 0.000 0.652 22 G HN 0.404 nan 8.290 nan 0.000 0.531 23 Y N 2.112 122.492 120.300 0.133 0.000 2.342 23 Y HA 0.548 5.098 4.550 0.001 0.000 0.338 23 Y C 1.092 177.117 175.900 0.209 0.000 0.965 23 Y CA -0.384 57.788 58.100 0.120 0.000 1.159 23 Y CB 1.446 39.924 38.460 0.031 0.000 1.157 23 Y HN 0.363 nan 8.280 nan 0.000 0.486 24 S N 2.420 118.274 115.700 0.256 0.000 2.584 24 S HA 0.009 4.479 4.470 0.000 0.000 0.270 24 S C 1.175 175.959 174.600 0.307 0.000 1.346 24 S CA -0.744 57.598 58.200 0.237 0.000 1.018 24 S CB 0.831 64.129 63.200 0.164 0.000 0.899 24 S HN 0.767 nan 8.310 nan 0.000 0.542 25 L N 2.771 124.169 121.223 0.293 0.000 2.043 25 L HA 0.017 4.357 4.340 0.000 0.000 0.212 25 L C 2.430 179.468 176.870 0.280 0.000 1.075 25 L CA 2.501 57.534 54.840 0.322 0.000 0.752 25 L CB -1.541 40.637 42.059 0.199 0.000 0.891 25 L HN 1.000 nan 8.230 nan 0.000 0.432 26 G N -0.853 108.086 108.800 0.231 0.000 2.475 26 G HA2 -0.334 3.626 3.960 0.000 0.000 0.220 26 G HA3 -0.334 3.626 3.960 0.000 0.000 0.220 26 G C 1.495 176.502 174.900 0.178 0.000 1.125 26 G CA 0.896 46.148 45.100 0.253 0.000 0.755 26 G HN 0.498 nan 8.290 nan 0.000 0.565 27 N N 0.262 119.022 118.700 0.101 0.000 2.120 27 N HA -0.119 4.621 4.740 0.000 0.000 0.188 27 N C 1.975 177.302 175.510 -0.306 0.000 1.024 27 N CA 1.314 54.337 53.050 -0.044 0.000 0.852 27 N CB -0.317 38.036 38.487 -0.223 0.000 1.003 27 N HN 0.622 nan 8.380 nan 0.000 0.424 28 W N 1.010 122.244 121.300 -0.109 0.000 2.418 28 W HA -0.005 4.655 4.660 0.000 0.000 0.292 28 W C 2.333 178.731 176.519 -0.201 0.000 1.213 28 W CA -0.003 57.187 57.345 -0.258 0.000 1.283 28 W CB -0.695 28.614 29.460 -0.250 0.000 1.119 28 W HN -0.192 nan 8.180 nan 0.000 0.542 29 V N -0.442 119.532 119.914 0.100 0.000 2.358 29 V HA -0.310 3.810 4.120 0.000 0.000 0.246 29 V C 2.165 178.186 176.094 -0.122 0.000 1.047 29 V CA 1.705 64.055 62.300 0.083 0.000 1.035 29 V CB -1.127 30.807 31.823 0.186 0.000 0.658 29 V HN 0.417 nan 8.190 nan 0.000 0.452 30 c N 0.452 118.829 118.600 -0.371 0.000 2.429 30 c HA -0.089 4.481 4.570 0.000 0.000 0.277 30 c C 3.091 176.958 174.090 -0.372 0.000 1.262 30 c CA 0.860 56.669 56.329 -0.867 0.000 1.733 30 c CB -1.184 40.926 42.510 -0.667 0.000 2.010 30 c HN 0.579 nan 8.230 nan 0.000 0.483 31 A N 0.453 123.177 122.820 -0.160 0.000 1.877 31 A HA 0.064 4.384 4.320 0.000 0.000 0.216 31 A C 2.494 179.967 177.584 -0.185 0.000 1.186 31 A CA 2.343 54.309 52.037 -0.117 0.000 0.620 31 A CB -1.241 17.523 19.000 -0.393 0.000 0.822 31 A HN 0.855 nan 8.150 nan 0.000 0.443 32 A N -0.122 122.583 122.820 -0.192 0.000 1.933 32 A HA -0.167 4.153 4.320 0.000 0.000 0.218 32 A C 2.060 179.430 177.584 -0.358 0.000 1.175 32 A CA 2.445 54.401 52.037 -0.135 0.000 0.628 32 A CB -0.425 18.609 19.000 0.058 0.000 0.814 32 A HN 0.493 nan 8.150 nan 0.000 0.444 33 K N -0.494 119.484 120.400 -0.704 0.000 2.032 33 K HA -0.111 4.210 4.320 0.000 0.000 0.209 33 K C 1.244 177.241 176.600 -1.005 0.000 1.048 33 K CA 1.969 57.414 56.287 -1.403 0.000 0.927 33 K CB -0.647 30.855 32.500 -1.664 0.000 0.712 33 K HN 0.384 nan 8.250 nan 0.000 0.441 34 F N 0.877 120.587 119.950 -0.401 0.000 2.664 34 F HA 0.160 4.687 4.527 0.000 0.000 0.296 34 F C 2.029 177.750 175.800 -0.132 0.000 1.125 34 F CA 0.427 58.291 58.000 -0.227 0.000 1.444 34 F CB 0.127 39.018 39.000 -0.182 0.000 1.114 34 F HN 0.063 nan 8.300 nan 0.000 0.576 35 E N -0.344 119.854 120.200 -0.005 0.000 2.102 35 E HA -0.034 4.317 4.350 0.000 0.000 0.190 35 E C 1.850 178.452 176.600 0.003 0.000 0.971 35 E CA 1.517 57.945 56.400 0.047 0.000 0.821 35 E CB -0.182 29.565 29.700 0.079 0.000 0.777 35 E HN 0.379 nan 8.360 nan 0.000 0.460 36 S N -0.633 115.025 115.700 -0.069 0.000 2.817 36 S HA 0.096 4.566 4.470 0.000 0.000 0.262 36 S C 0.382 174.921 174.600 -0.102 0.000 1.051 36 S CA 0.132 58.305 58.200 -0.046 0.000 1.185 36 S CB 0.151 63.358 63.200 0.012 0.000 1.152 36 S HN 0.075 nan 8.310 nan 0.000 0.653 37 N N 1.242 119.776 118.700 -0.275 0.000 2.740 37 N HA -0.225 4.516 4.740 0.000 0.000 0.248 37 N C -0.397 174.989 175.510 -0.207 0.000 1.062 37 N CA 0.874 53.688 53.050 -0.393 0.000 0.704 37 N CB -2.441 35.931 38.487 -0.192 0.000 0.968 37 N HN 0.577 nan 8.380 nan 0.000 0.547 38 F N -3.909 116.016 119.950 -0.041 0.000 3.006 38 F HA -0.287 4.241 4.527 0.000 0.000 0.289 38 F C 0.822 176.685 175.800 0.105 0.000 0.772 38 F CA 0.859 58.875 58.000 0.027 0.000 1.162 38 F CB -2.154 36.889 39.000 0.072 0.000 1.382 38 F HN 0.485 nan 8.300 nan 0.000 0.406 39 N N 0.877 119.697 118.700 0.201 0.000 2.439 39 N HA 0.299 5.039 4.740 0.000 0.000 0.249 39 N C 1.127 176.726 175.510 0.148 0.000 1.003 39 N CA 0.553 53.700 53.050 0.161 0.000 0.942 39 N CB 1.079 39.621 38.487 0.091 0.000 1.115 39 N HN 0.201 nan 8.380 nan 0.000 0.505 40 T N 0.547 115.211 114.554 0.183 0.000 3.007 40 T HA -0.102 4.248 4.350 0.000 0.000 0.270 40 T C 0.824 175.594 174.700 0.117 0.000 1.107 40 T CA 1.052 63.247 62.100 0.157 0.000 1.118 40 T CB -0.011 68.972 68.868 0.191 0.000 0.889 40 T HN 0.425 nan 8.240 nan 0.000 0.506 41 Q N 0.750 120.609 119.800 0.098 0.000 2.319 41 Q HA 0.496 4.836 4.340 0.000 0.000 0.202 41 Q C 0.845 176.887 176.000 0.070 0.000 0.896 41 Q CA 0.077 55.930 55.803 0.085 0.000 0.942 41 Q CB 0.110 28.887 28.738 0.065 0.000 1.083 41 Q HN 0.724 nan 8.270 nan 0.000 0.510 42 A N 2.041 124.900 122.820 0.065 0.000 2.546 42 A HA 0.326 4.646 4.320 0.000 0.000 0.243 42 A C 0.463 178.051 177.584 0.008 0.000 1.063 42 A CA 0.440 52.498 52.037 0.035 0.000 0.757 42 A CB -0.008 19.014 19.000 0.035 0.000 0.991 42 A HN 0.252 nan 8.150 nan 0.000 0.503 43 T N -0.171 114.356 114.554 -0.044 0.000 2.909 43 T HA 0.624 4.974 4.350 0.000 0.000 0.299 43 T C -0.947 173.674 174.700 -0.131 0.000 1.073 43 T CA -0.879 61.126 62.100 -0.158 0.000 0.999 43 T CB 1.590 70.327 68.868 -0.218 0.000 1.098 43 T HN 0.682 nan 8.240 nan 0.000 0.477 44 N N 0.672 119.270 118.700 -0.170 0.000 2.533 44 N HA 0.303 5.043 4.740 0.000 0.000 0.289 44 N C -0.900 174.548 175.510 -0.103 0.000 1.103 44 N CA -0.626 52.367 53.050 -0.095 0.000 0.877 44 N CB 1.925 40.389 38.487 -0.039 0.000 1.419 44 N HN 0.772 nan 8.380 nan 0.000 0.517 45 R N 3.044 123.497 120.500 -0.078 0.000 2.389 45 R HA 0.285 4.625 4.340 0.000 0.000 0.295 45 R C -0.601 175.688 176.300 -0.018 0.000 1.075 45 R CA -0.198 55.870 56.100 -0.052 0.000 1.005 45 R CB 0.240 30.519 30.300 -0.035 0.000 0.987 45 R HN 0.595 nan 8.270 nan 0.000 0.452 46 N N 1.692 120.391 118.700 -0.001 0.000 2.485 46 N HA 0.137 4.877 4.740 0.000 0.000 0.280 46 N C 0.519 176.039 175.510 0.016 0.000 1.205 46 N CA -0.515 52.545 53.050 0.017 0.000 0.959 46 N CB 1.368 39.878 38.487 0.038 0.000 1.206 46 N HN 0.496 nan 8.380 nan 0.000 0.545 47 T N 0.321 114.887 114.554 0.020 0.000 2.708 47 T HA -0.169 4.182 4.350 0.000 0.000 0.266 47 T C 0.931 175.639 174.700 0.013 0.000 1.037 47 T CA 1.560 63.669 62.100 0.015 0.000 1.146 47 T CB -0.435 68.444 68.868 0.017 0.000 0.865 47 T HN 0.664 nan 8.240 nan 0.000 0.435 48 D N 1.010 121.421 120.400 0.018 0.000 2.407 48 D HA 0.097 4.737 4.640 0.000 0.000 0.234 48 D C 1.474 177.773 176.300 -0.000 0.000 1.029 48 D CA 0.853 54.858 54.000 0.008 0.000 0.937 48 D CB -0.939 39.868 40.800 0.013 0.000 0.882 48 D HN 0.571 nan 8.370 nan 0.000 0.531 49 G N -0.176 108.629 108.800 0.007 0.000 2.199 49 G HA2 -0.296 3.664 3.960 0.000 0.000 0.254 49 G HA3 -0.296 3.664 3.960 0.000 0.000 0.254 49 G C 0.428 175.340 174.900 0.021 0.000 0.982 49 G CA 0.495 45.599 45.100 0.008 0.000 0.632 49 G HN 0.862 nan 8.290 nan 0.000 0.529 50 S N -0.505 115.213 115.700 0.029 0.000 2.645 50 S HA 0.778 5.248 4.470 0.000 0.000 0.266 50 S C -0.050 174.587 174.600 0.062 0.000 1.258 50 S CA 0.639 58.875 58.200 0.061 0.000 0.990 50 S CB 2.168 65.412 63.200 0.073 0.000 0.967 50 S HN 0.704 nan 8.310 nan 0.000 0.556 51 T N 1.336 115.951 114.554 0.103 0.000 2.912 51 T HA 0.459 4.809 4.350 0.000 0.000 0.299 51 T C -1.710 172.972 174.700 -0.029 0.000 1.052 51 T CA -0.673 61.396 62.100 -0.052 0.000 0.996 51 T CB 1.471 70.191 68.868 -0.247 0.000 1.070 51 T HN 0.621 nan 8.240 nan 0.000 0.465 52 D N 1.665 121.994 120.400 -0.119 0.000 2.232 52 D HA 0.432 5.072 4.640 0.000 0.000 0.242 52 D C -0.896 175.331 176.300 -0.122 0.000 1.093 52 D CA 0.071 54.086 54.000 0.024 0.000 0.845 52 D CB 0.744 41.580 40.800 0.059 0.000 1.124 52 D HN 0.371 nan 8.370 nan 0.000 0.467 53 Y N 0.593 120.957 120.300 0.107 0.000 2.429 53 Y HA 0.540 5.090 4.550 0.000 0.000 0.342 53 Y C 1.205 177.159 175.900 0.089 0.000 1.004 53 Y CA -0.463 57.690 58.100 0.089 0.000 1.075 53 Y CB 1.989 40.499 38.460 0.083 0.000 1.214 53 Y HN 0.613 nan 8.280 nan 0.000 0.455 54 G N 1.786 110.720 108.800 0.223 0.000 2.741 54 G HA2 -0.304 3.656 3.960 0.000 0.000 0.222 54 G HA3 -0.304 3.656 3.960 0.000 0.000 0.222 54 G C 0.636 175.602 174.900 0.111 0.000 1.364 54 G CA -0.069 45.123 45.100 0.154 0.000 0.866 54 G HN 0.915 nan 8.290 nan 0.000 0.555 55 I N -0.429 120.191 120.570 0.082 0.000 2.423 55 I HA 0.011 4.182 4.170 0.000 0.000 0.254 55 I C 1.865 177.997 176.117 0.024 0.000 1.151 55 I CA 1.536 62.867 61.300 0.051 0.000 1.421 55 I CB -0.144 37.861 38.000 0.007 0.000 1.079 55 I HN 0.374 nan 8.210 nan 0.000 0.431 56 L N 0.584 121.842 121.223 0.058 0.000 3.014 56 L HA 0.204 4.544 4.340 0.000 0.000 0.263 56 L C -0.028 177.024 176.870 0.304 0.000 1.207 56 L CA -0.230 54.665 54.840 0.092 0.000 1.017 56 L CB 0.225 42.306 42.059 0.037 0.000 1.360 56 L HN 0.175 nan 8.230 nan 0.000 0.560 57 Q N 1.328 121.258 119.800 0.217 0.000 2.437 57 Q HA -0.186 4.154 4.340 0.000 0.000 0.354 57 Q C -0.204 175.954 176.000 0.263 0.000 1.402 57 Q CA 1.050 56.985 55.803 0.220 0.000 1.020 57 Q CB -1.523 27.330 28.738 0.190 0.000 1.220 57 Q HN 0.506 nan 8.270 nan 0.000 0.368 58 I N 1.153 121.889 120.570 0.275 0.000 2.416 58 I HA 0.034 4.204 4.170 0.000 0.000 0.288 58 I C 1.083 177.414 176.117 0.357 0.000 1.051 58 I CA -0.286 61.168 61.300 0.256 0.000 1.375 58 I CB 0.603 38.731 38.000 0.212 0.000 1.407 58 I HN 0.174 nan 8.210 nan 0.000 0.516 59 N N 3.306 122.253 118.700 0.412 0.000 2.520 59 N HA 0.001 4.741 4.740 0.000 0.000 0.273 59 N C 1.021 176.767 175.510 0.395 0.000 1.155 59 N CA 0.022 53.321 53.050 0.415 0.000 0.967 59 N CB 0.929 39.672 38.487 0.427 0.000 1.092 59 N HN 0.592 nan 8.380 nan 0.000 0.457 60 S N 2.778 118.671 115.700 0.322 0.000 2.603 60 S HA -0.024 4.446 4.470 0.000 0.000 0.220 60 S C 1.624 176.263 174.600 0.065 0.000 0.967 60 S CA 0.186 58.514 58.200 0.213 0.000 0.920 60 S CB -0.077 63.294 63.200 0.285 0.000 0.773 60 S HN 0.710 nan 8.310 nan 0.000 0.529 61 R N -0.581 119.935 120.500 0.027 0.000 2.140 61 R HA 0.154 4.494 4.340 0.000 0.000 0.213 61 R C 1.086 177.113 176.300 -0.455 0.000 1.059 61 R CA 0.909 56.872 56.100 -0.229 0.000 1.000 61 R CB -0.007 30.113 30.300 -0.300 0.000 0.910 61 R HN 0.556 nan 8.270 nan 0.000 0.455 62 W N -1.789 119.320 121.300 -0.318 0.000 2.893 62 W HA 0.262 4.922 4.660 0.000 0.000 0.253 62 W C 1.249 177.279 176.519 -0.815 0.000 1.171 62 W CA -0.505 56.416 57.345 -0.707 0.000 1.480 62 W CB -0.296 28.469 29.460 -1.159 0.000 0.963 62 W HN 0.009 nan 8.180 nan 0.000 0.637 63 W N 0.028 121.453 121.300 0.208 0.000 2.630 63 W HA 0.204 4.864 4.660 0.000 0.000 0.275 63 W C 0.921 177.473 176.519 0.055 0.000 1.192 63 W CA 0.416 57.828 57.345 0.111 0.000 1.410 63 W CB -0.659 28.852 29.460 0.086 0.000 1.075 63 W HN -0.324 nan 8.180 nan 0.000 0.581 64 c N 0.001 118.737 118.600 0.226 0.000 2.848 64 c HA 0.694 5.264 4.570 0.000 0.000 0.317 64 c C -0.443 173.651 174.090 0.006 0.000 1.260 64 c CA -1.294 55.087 56.329 0.086 0.000 1.656 64 c CB 0.917 43.443 42.510 0.026 0.000 2.174 64 c HN 0.232 nan 8.230 nan 0.000 0.479 65 N N 0.916 119.593 118.700 -0.037 0.000 2.424 65 N HA 0.428 5.169 4.740 0.000 0.000 0.271 65 N C 0.030 175.486 175.510 -0.089 0.000 0.985 65 N CA -0.134 52.885 53.050 -0.051 0.000 0.921 65 N CB 0.991 39.455 38.487 -0.038 0.000 1.149 65 N HN 0.847 nan 8.380 nan 0.000 0.492 66 D N 2.267 122.624 120.400 -0.072 0.000 2.431 66 D HA 0.178 4.819 4.640 0.000 0.000 0.213 66 D C 1.014 177.307 176.300 -0.012 0.000 1.130 66 D CA 0.068 54.024 54.000 -0.072 0.000 0.834 66 D CB -0.445 40.334 40.800 -0.036 0.000 0.985 66 D HN 0.690 nan 8.370 nan 0.000 0.504 67 G N 1.372 110.162 108.800 -0.016 0.000 2.187 67 G HA2 -0.378 3.582 3.960 0.000 0.000 0.261 67 G HA3 -0.378 3.582 3.960 0.000 0.000 0.261 67 G C 0.858 175.758 174.900 0.002 0.000 1.000 67 G CA 0.495 45.589 45.100 -0.010 0.000 0.718 67 G HN 0.489 nan 8.290 nan 0.000 0.519 68 R N -0.824 119.686 120.500 0.015 0.000 2.549 68 R HA 0.187 4.527 4.340 0.000 0.000 0.399 68 R C -0.292 176.017 176.300 0.015 0.000 0.964 68 R CA 0.149 56.261 56.100 0.020 0.000 1.173 68 R CB 0.887 31.212 30.300 0.042 0.000 1.535 68 R HN 0.259 nan 8.270 nan 0.000 0.551 69 T N 1.927 116.482 114.554 0.002 0.000 2.770 69 T HA 0.259 4.609 4.350 0.000 0.000 0.283 69 T C -1.984 172.683 174.700 -0.055 0.000 0.988 69 T CA -1.444 60.646 62.100 -0.016 0.000 0.957 69 T CB 2.364 71.230 68.868 -0.005 0.000 0.930 69 T HN -0.168 nan 8.240 nan 0.000 0.443 70 P HA -0.125 nan 4.420 nan 0.000 0.219 70 P C 1.364 178.591 177.300 -0.122 0.000 0.910 70 P CA 0.810 63.861 63.100 -0.082 0.000 1.033 70 P CB -0.145 31.508 31.700 -0.079 0.000 0.630 71 G N -0.359 108.340 108.800 -0.169 0.000 3.324 71 G HA2 0.056 4.016 3.960 0.000 0.000 0.232 71 G HA3 0.056 4.016 3.960 0.000 0.000 0.232 71 G C 0.326 175.046 174.900 -0.301 0.000 1.213 71 G CA -0.011 44.951 45.100 -0.230 0.000 1.637 71 G HN 0.397 nan 8.290 nan 0.000 0.572 72 S N -0.530 115.036 115.700 -0.223 0.000 2.558 72 S HA 0.130 4.600 4.470 0.000 0.000 0.288 72 S C 1.509 175.976 174.600 -0.222 0.000 1.318 72 S CA 0.034 58.103 58.200 -0.218 0.000 1.056 72 S CB 0.609 63.734 63.200 -0.125 0.000 0.853 72 S HN 0.584 nan 8.310 nan 0.000 0.505 73 R N 2.552 122.907 120.500 -0.242 0.000 2.453 73 R HA 0.247 4.587 4.340 0.000 0.000 0.233 73 R C 0.377 176.609 176.300 -0.113 0.000 0.895 73 R CA 0.225 56.210 56.100 -0.191 0.000 1.028 73 R CB -0.247 29.907 30.300 -0.243 0.000 1.255 73 R HN 0.935 nan 8.270 nan 0.000 0.571 74 N N 1.703 120.349 118.700 -0.092 0.000 2.699 74 N HA -0.196 4.544 4.740 0.000 0.000 0.256 74 N C 0.497 176.020 175.510 0.022 0.000 0.993 74 N CA -0.346 52.694 53.050 -0.017 0.000 0.759 74 N CB -0.453 38.025 38.487 -0.015 0.000 0.906 74 N HN 0.252 nan 8.380 nan 0.000 0.541 75 L N -0.865 120.366 121.223 0.013 0.000 2.187 75 L HA -0.213 4.128 4.340 0.000 0.000 0.213 75 L C 2.074 179.077 176.870 0.222 0.000 1.100 75 L CA 1.198 56.090 54.840 0.088 0.000 0.765 75 L CB -0.148 41.894 42.059 -0.028 0.000 0.904 75 L HN 0.595 nan 8.230 nan 0.000 0.437 76 c N 0.001 118.763 118.600 0.270 0.000 2.697 76 c HA 0.117 4.688 4.570 0.000 0.000 0.267 76 c C 0.851 175.010 174.090 0.115 0.000 1.278 76 c CA -0.724 55.733 56.329 0.214 0.000 1.708 76 c CB -1.452 41.196 42.510 0.230 0.000 1.860 76 c HN 0.600 nan 8.230 nan 0.000 0.589 77 N N 0.871 119.623 118.700 0.087 0.000 2.688 77 N HA -0.214 4.526 4.740 0.000 0.000 0.258 77 N C -0.796 174.735 175.510 0.036 0.000 1.016 77 N CA 0.997 54.076 53.050 0.048 0.000 0.747 77 N CB -0.934 37.579 38.487 0.043 0.000 0.895 77 N HN 0.570 nan 8.380 nan 0.000 0.543 78 I N -0.867 119.722 120.570 0.032 0.000 2.787 78 I HA 0.399 4.570 4.170 0.000 0.000 0.294 78 I C -2.597 173.512 176.117 -0.014 0.000 1.365 78 I CA -1.991 59.317 61.300 0.012 0.000 1.029 78 I CB 2.414 40.427 38.000 0.021 0.000 1.313 78 I HN -0.198 nan 8.210 nan 0.000 0.431 79 P HA 0.226 nan 4.420 nan 0.000 0.276 79 P C 0.382 177.607 177.300 -0.125 0.000 1.230 79 P CA -0.247 62.810 63.100 -0.071 0.000 0.776 79 P CB 0.591 32.258 31.700 -0.054 0.000 0.888 80 c N 1.281 119.737 118.600 -0.241 0.000 2.410 80 c HA -0.152 4.418 4.570 0.000 0.000 0.281 80 c C 2.678 176.545 174.090 -0.372 0.000 1.318 80 c CA 1.827 57.875 56.329 -0.468 0.000 1.776 80 c CB -1.799 40.034 42.510 -1.129 0.000 1.942 80 c HN 0.683 nan 8.230 nan 0.000 0.508 81 S N 1.963 117.529 115.700 -0.224 0.000 2.400 81 S HA -0.137 4.333 4.470 0.000 0.000 0.232 81 S C 1.947 176.526 174.600 -0.036 0.000 1.025 81 S CA 1.371 59.519 58.200 -0.087 0.000 0.993 81 S CB -0.548 62.626 63.200 -0.043 0.000 0.808 81 S HN 0.661 nan 8.310 nan 0.000 0.478 82 A N 1.655 124.448 122.820 -0.045 0.000 2.070 82 A HA 0.224 4.545 4.320 0.000 0.000 0.220 82 A C 2.047 179.631 177.584 0.001 0.000 1.159 82 A CA 1.015 53.043 52.037 -0.015 0.000 0.656 82 A CB -0.711 18.280 19.000 -0.016 0.000 0.800 82 A HN 0.607 nan 8.150 nan 0.000 0.453 83 L N -1.242 119.981 121.223 -0.001 0.000 2.612 83 L HA 0.149 4.489 4.340 0.000 0.000 0.230 83 L C 0.716 177.639 176.870 0.088 0.000 1.140 83 L CA -0.104 54.762 54.840 0.042 0.000 0.896 83 L CB -0.002 42.095 42.059 0.064 0.000 1.065 83 L HN 0.190 nan 8.230 nan 0.000 0.447 84 L N -0.846 120.426 121.223 0.082 0.000 3.017 84 L HA 0.260 4.600 4.340 0.000 0.000 0.255 84 L C 0.741 177.658 176.870 0.078 0.000 1.247 84 L CA 0.342 55.247 54.840 0.108 0.000 1.038 84 L CB 0.399 42.541 42.059 0.138 0.000 1.380 84 L HN 0.013 nan 8.230 nan 0.000 0.548 85 S N -2.009 113.728 115.700 0.062 0.000 2.654 85 S HA 0.295 4.765 4.470 0.000 0.000 0.283 85 S C 1.365 176.008 174.600 0.073 0.000 1.180 85 S CA -0.277 57.955 58.200 0.054 0.000 1.021 85 S CB 1.400 64.623 63.200 0.038 0.000 1.018 85 S HN 0.216 nan 8.310 nan 0.000 0.532 86 S N 1.472 117.209 115.700 0.062 0.000 2.515 86 S HA 0.020 4.490 4.470 0.000 0.000 0.231 86 S C 0.281 174.953 174.600 0.120 0.000 0.987 86 S CA 0.304 58.548 58.200 0.074 0.000 0.936 86 S CB -0.243 62.958 63.200 0.002 0.000 0.766 86 S HN 0.771 nan 8.310 nan 0.000 0.528 87 D N 1.762 122.211 120.400 0.082 0.000 2.316 87 D HA 0.117 4.757 4.640 0.000 0.000 0.245 87 D C 1.022 177.337 176.300 0.024 0.000 1.171 87 D CA -0.466 53.579 54.000 0.076 0.000 0.856 87 D CB 0.598 41.432 40.800 0.056 0.000 1.090 87 D HN 0.314 nan 8.370 nan 0.000 0.476 88 I N 0.958 121.492 120.570 -0.060 0.000 3.564 88 I HA -0.028 4.142 4.170 0.000 0.000 0.294 88 I C 1.201 177.129 176.117 -0.316 0.000 1.289 88 I CA -0.163 61.001 61.300 -0.227 0.000 1.325 88 I CB -0.229 37.525 38.000 -0.411 0.000 1.039 88 I HN 0.100 nan 8.210 nan 0.000 0.474 89 T N 2.190 116.637 114.554 -0.178 0.000 2.597 89 T HA -0.281 4.070 4.350 0.000 0.000 0.267 89 T C 2.145 176.809 174.700 -0.061 0.000 1.053 89 T CA 2.425 64.505 62.100 -0.033 0.000 1.165 89 T CB -0.376 68.552 68.868 0.100 0.000 0.863 89 T HN 0.656 nan 8.240 nan 0.000 0.427 90 A N 0.983 123.778 122.820 -0.043 0.000 1.902 90 A HA -0.085 4.235 4.320 0.000 0.000 0.217 90 A C 2.644 180.195 177.584 -0.054 0.000 1.181 90 A CA 2.016 54.032 52.037 -0.034 0.000 0.623 90 A CB -0.866 18.126 19.000 -0.013 0.000 0.818 90 A HN 0.441 nan 8.150 nan 0.000 0.443 91 S N -0.557 115.099 115.700 -0.074 0.000 2.368 91 S HA -0.117 4.353 4.470 0.000 0.000 0.225 91 S C 1.903 176.418 174.600 -0.142 0.000 1.030 91 S CA 1.409 59.566 58.200 -0.073 0.000 0.999 91 S CB -0.382 62.775 63.200 -0.071 0.000 0.844 91 S HN 0.349 nan 8.310 nan 0.000 0.459 92 V N 2.810 122.586 119.914 -0.229 0.000 2.358 92 V HA -0.158 3.962 4.120 0.000 0.000 0.246 92 V C 2.124 178.047 176.094 -0.284 0.000 1.047 92 V CA 1.529 63.631 62.300 -0.330 0.000 1.035 92 V CB -0.828 30.775 31.823 -0.367 0.000 0.658 92 V HN 0.398 nan 8.190 nan 0.000 0.452 93 N N -0.383 118.212 118.700 -0.175 0.000 2.069 93 N HA -0.205 4.535 4.740 0.000 0.000 0.191 93 N C 1.879 177.322 175.510 -0.111 0.000 1.031 93 N CA 1.894 54.865 53.050 -0.132 0.000 0.852 93 N CB -0.952 37.499 38.487 -0.061 0.000 1.018 93 N HN 0.568 nan 8.380 nan 0.000 0.423 94 c N 0.798 119.353 118.600 -0.076 0.000 2.446 94 c HA 0.174 4.744 4.570 0.000 0.000 0.277 94 c C 2.737 176.765 174.090 -0.102 0.000 1.275 94 c CA 0.920 57.222 56.329 -0.045 0.000 1.727 94 c CB -1.272 41.241 42.510 0.006 0.000 2.010 94 c HN 0.469 nan 8.230 nan 0.000 0.486 95 A N 0.310 123.081 122.820 -0.082 0.000 1.978 95 A HA -0.201 4.119 4.320 0.000 0.000 0.220 95 A C 2.205 179.783 177.584 -0.011 0.000 1.170 95 A CA 1.877 53.949 52.037 0.058 0.000 0.636 95 A CB -0.570 18.394 19.000 -0.060 0.000 0.810 95 A HN 0.776 nan 8.150 nan 0.000 0.448 96 K N -0.578 119.683 120.400 -0.231 0.000 2.097 96 K HA -0.126 4.194 4.320 0.000 0.000 0.205 96 K C 2.179 178.818 176.600 0.064 0.000 1.050 96 K CA 1.528 57.667 56.287 -0.246 0.000 0.938 96 K CB -0.109 32.040 32.500 -0.585 0.000 0.718 96 K HN 0.512 nan 8.250 nan 0.000 0.442 97 K N 1.306 121.706 120.400 0.000 0.000 2.097 97 K HA -0.064 4.256 4.320 0.000 0.000 0.205 97 K C 1.982 178.569 176.600 -0.022 0.000 1.050 97 K CA 0.888 57.208 56.287 0.055 0.000 0.938 97 K CB 0.029 32.581 32.500 0.086 0.000 0.718 97 K HN 0.021 nan 8.250 nan 0.000 0.442 98 I N 0.378 120.772 120.570 -0.293 0.000 2.127 98 I HA -0.259 3.912 4.170 0.000 0.000 0.241 98 I C 2.226 178.204 176.117 -0.232 0.000 1.075 98 I CA 1.013 61.901 61.300 -0.686 0.000 1.334 98 I CB -0.235 37.070 38.000 -1.158 0.000 1.040 98 I HN 0.051 nan 8.210 nan 0.000 0.405 99 V N -0.071 119.869 119.914 0.044 0.000 3.078 99 V HA -0.166 3.954 4.120 0.000 0.000 0.265 99 V C 2.108 178.317 176.094 0.193 0.000 1.122 99 V CA 1.720 64.129 62.300 0.182 0.000 1.141 99 V CB -0.122 31.964 31.823 0.438 0.000 0.735 99 V HN 0.349 nan 8.190 nan 0.000 0.498 100 S N -0.335 115.472 115.700 0.178 0.000 2.603 100 S HA 0.014 4.485 4.470 0.000 0.000 0.220 100 S C 0.592 175.258 174.600 0.109 0.000 0.967 100 S CA 0.253 58.544 58.200 0.150 0.000 0.920 100 S CB -0.232 63.065 63.200 0.162 0.000 0.773 100 S HN 0.840 nan 8.310 nan 0.000 0.529 101 D N -0.013 120.446 120.400 0.098 0.000 2.312 101 D HA 0.424 5.064 4.640 0.000 0.000 0.248 101 D C 1.489 177.830 176.300 0.068 0.000 1.086 101 D CA 0.056 54.109 54.000 0.089 0.000 0.948 101 D CB 0.761 41.625 40.800 0.107 0.000 1.162 101 D HN 0.004 nan 8.370 nan 0.000 0.446 102 G N 1.330 110.162 108.800 0.054 0.000 2.479 102 G HA2 -0.266 3.695 3.960 0.000 0.000 0.220 102 G HA3 -0.266 3.695 3.960 0.000 0.000 0.220 102 G C 1.169 176.099 174.900 0.050 0.000 1.115 102 G CA 0.294 45.424 45.100 0.049 0.000 0.757 102 G HN 0.542 nan 8.290 nan 0.000 0.560 103 N N 1.136 119.854 118.700 0.030 0.000 2.512 103 N HA 0.021 4.761 4.740 0.000 0.000 0.183 103 N C 1.884 177.413 175.510 0.031 0.000 1.073 103 N CA 0.869 53.929 53.050 0.017 0.000 0.911 103 N CB 0.053 38.520 38.487 -0.033 0.000 0.964 103 N HN 0.418 nan 8.380 nan 0.000 0.447 104 G N 1.835 110.665 108.800 0.050 0.000 2.614 104 G HA2 -0.360 3.600 3.960 0.000 0.000 0.303 104 G HA3 -0.360 3.600 3.960 0.000 0.000 0.303 104 G C 0.763 175.574 174.900 -0.149 0.000 1.270 104 G CA 0.487 45.631 45.100 0.073 0.000 0.988 104 G HN 0.271 nan 8.290 nan 0.000 0.551 105 M N 1.658 120.968 119.600 -0.484 0.000 2.659 105 M HA 0.043 4.523 4.480 0.000 0.000 0.243 105 M C 1.902 177.982 176.300 -0.368 0.000 1.111 105 M CA 0.416 55.240 55.300 -0.794 0.000 1.070 105 M CB -0.328 30.883 32.600 -2.315 0.000 1.525 105 M HN 0.451 nan 8.290 nan 0.000 0.517 106 N N 0.968 119.643 118.700 -0.042 0.000 2.573 106 N HA -0.061 4.679 4.740 0.000 0.000 0.187 106 N C 1.564 177.092 175.510 0.030 0.000 1.107 106 N CA 0.891 54.057 53.050 0.194 0.000 0.918 106 N CB 0.034 38.622 38.487 0.167 0.000 0.966 106 N HN 0.359 nan 8.380 nan 0.000 0.448 107 A N 0.166 122.872 122.820 -0.191 0.000 2.015 107 A HA -0.090 4.230 4.320 0.000 0.000 0.219 107 A C 0.676 177.999 177.584 -0.436 0.000 1.163 107 A CA 0.439 52.223 52.037 -0.422 0.000 0.646 107 A CB -0.176 18.331 19.000 -0.821 0.000 0.806 107 A HN 0.275 nan 8.150 nan 0.000 0.448 108 W N 0.565 121.830 121.300 -0.059 0.000 2.317 108 W HA 0.375 5.035 4.660 0.000 0.000 0.327 108 W C 0.647 177.240 176.519 0.123 0.000 1.036 108 W CA -0.856 56.495 57.345 0.012 0.000 1.419 108 W CB 0.819 30.246 29.460 -0.055 0.000 1.253 108 W HN 0.006 nan 8.180 nan 0.000 0.392 109 V N 3.689 123.731 119.914 0.213 0.000 2.332 109 V HA -0.338 3.783 4.120 0.000 0.000 0.248 109 V C 2.295 178.472 176.094 0.139 0.000 1.055 109 V CA 2.667 65.056 62.300 0.147 0.000 1.038 109 V CB -1.044 30.831 31.823 0.086 0.000 0.651 109 V HN 0.663 nan 8.190 nan 0.000 0.450 110 A N -0.968 121.955 122.820 0.172 0.000 1.930 110 A HA -0.258 4.062 4.320 0.000 0.000 0.217 110 A C 1.949 179.578 177.584 0.075 0.000 1.175 110 A CA 1.751 53.853 52.037 0.109 0.000 0.627 110 A CB -0.850 18.248 19.000 0.164 0.000 0.815 110 A HN 0.753 nan 8.150 nan 0.000 0.443 111 W N 0.617 121.920 121.300 0.005 0.000 2.355 111 W HA -0.164 4.496 4.660 0.000 0.000 0.309 111 W C 2.338 178.812 176.519 -0.074 0.000 1.206 111 W CA 1.943 59.248 57.345 -0.067 0.000 1.284 111 W CB -0.211 29.198 29.460 -0.087 0.000 1.145 111 W HN 0.266 nan 8.180 nan 0.000 0.502 112 R N 0.199 120.725 120.500 0.043 0.000 2.081 112 R HA -0.177 4.163 4.340 0.000 0.000 0.235 112 R C 1.897 178.016 176.300 -0.301 0.000 1.131 112 R CA 2.190 58.168 56.100 -0.203 0.000 0.960 112 R CB -0.633 29.729 30.300 0.102 0.000 0.856 112 R HN 0.383 nan 8.270 nan 0.000 0.436 113 N N -0.932 117.647 118.700 -0.202 0.000 2.333 113 N HA -0.031 4.710 4.740 0.000 0.000 0.178 113 N C 1.145 176.462 175.510 -0.321 0.000 1.018 113 N CA 0.407 53.328 53.050 -0.214 0.000 0.882 113 N CB 0.306 38.710 38.487 -0.138 0.000 0.984 113 N HN 0.033 nan 8.380 nan 0.000 0.434 114 R N -0.693 119.540 120.500 -0.444 0.000 2.419 114 R HA 0.300 4.640 4.340 0.000 0.000 0.235 114 R C 0.856 176.827 176.300 -0.548 0.000 0.899 114 R CA 0.216 55.928 56.100 -0.646 0.000 1.048 114 R CB -0.099 29.406 30.300 -1.324 0.000 1.182 114 R HN 0.280 nan 8.270 nan 0.000 0.544 115 c N 0.248 118.513 118.600 -0.559 0.000 2.426 115 c HA 0.255 4.825 4.570 0.000 0.000 0.436 115 c C 1.166 174.882 174.090 -0.623 0.000 1.380 115 c CA -0.513 55.508 56.329 -0.513 0.000 2.446 115 c CB 0.310 42.491 42.510 -0.547 0.000 2.794 115 c HN 0.232 nan 8.230 nan 0.000 0.559 116 K N 1.276 121.006 120.400 -1.117 0.000 2.491 116 K HA 0.313 4.634 4.320 0.000 0.000 0.279 116 K C 1.107 177.468 176.600 -0.398 0.000 1.026 116 K CA 1.285 57.033 56.287 -0.898 0.000 1.070 116 K CB -0.225 31.586 32.500 -1.150 0.000 0.887 116 K HN 0.693 nan 8.250 nan 0.000 0.481 117 G N 2.411 111.086 108.800 -0.209 0.000 2.195 117 G HA2 -0.287 3.674 3.960 0.000 0.000 0.246 117 G HA3 -0.287 3.674 3.960 0.000 0.000 0.246 117 G C 0.172 175.024 174.900 -0.079 0.000 0.984 117 G CA 0.486 45.516 45.100 -0.117 0.000 0.633 117 G HN 0.840 nan 8.290 nan 0.000 0.525 118 T N -2.053 112.453 114.554 -0.079 0.000 2.923 118 T HA 0.553 4.903 4.350 0.000 0.000 0.281 118 T C -0.118 174.609 174.700 0.045 0.000 0.995 118 T CA 0.260 62.352 62.100 -0.013 0.000 0.985 118 T CB 2.026 70.901 68.868 0.011 0.000 1.114 118 T HN 0.068 nan 8.240 nan 0.000 0.548 119 D N 1.337 121.777 120.400 0.067 0.000 2.545 119 D HA 0.092 4.732 4.640 0.000 0.000 0.227 119 D C 1.680 178.078 176.300 0.164 0.000 1.150 119 D CA -0.360 53.690 54.000 0.082 0.000 1.046 119 D CB -0.457 40.368 40.800 0.043 0.000 1.098 119 D HN 0.514 nan 8.370 nan 0.000 0.502 120 V N 1.452 121.492 119.914 0.209 0.000 2.594 120 V HA -0.260 3.860 4.120 0.000 0.000 0.253 120 V C 2.149 178.449 176.094 0.343 0.000 1.069 120 V CA 1.573 64.084 62.300 0.351 0.000 1.082 120 V CB -0.938 31.041 31.823 0.261 0.000 0.680 120 V HN 0.360 nan 8.190 nan 0.000 0.469 121 Q N 1.692 121.614 119.800 0.202 0.000 2.234 121 Q HA -0.092 4.248 4.340 0.000 0.000 0.206 121 Q C 2.132 178.209 176.000 0.128 0.000 0.980 121 Q CA 2.145 58.043 55.803 0.157 0.000 0.869 121 Q CB -0.830 27.968 28.738 0.100 0.000 0.912 121 Q HN 0.745 nan 8.270 nan 0.000 0.436 122 A N -0.742 122.123 122.820 0.075 0.000 2.024 122 A HA -0.173 4.147 4.320 0.000 0.000 0.220 122 A C 1.514 179.016 177.584 -0.137 0.000 1.164 122 A CA 1.311 53.306 52.037 -0.071 0.000 0.643 122 A CB -1.105 17.790 19.000 -0.176 0.000 0.806 122 A HN 0.677 nan 8.150 nan 0.000 0.451 123 W N -0.013 121.338 121.300 0.085 0.000 2.699 123 W HA 0.088 4.748 4.660 0.000 0.000 0.249 123 W C 1.717 178.282 176.519 0.076 0.000 1.280 123 W CA 0.923 58.328 57.345 0.100 0.000 1.345 123 W CB -0.122 29.419 29.460 0.134 0.000 1.128 123 W HN 0.535 nan 8.180 nan 0.000 0.642 124 I N -2.799 117.898 120.570 0.212 0.000 4.227 124 I HA 0.332 4.503 4.170 0.000 0.000 0.334 124 I C 0.826 176.988 176.117 0.075 0.000 1.341 124 I CA -0.447 60.938 61.300 0.142 0.000 1.123 124 I CB -0.232 37.852 38.000 0.140 0.000 1.097 124 I HN -0.357 nan 8.210 nan 0.000 0.399 125 R N 2.158 122.685 120.500 0.045 0.000 2.641 125 R HA 0.386 4.726 4.340 0.000 0.000 0.269 125 R C 1.020 177.321 176.300 0.001 0.000 1.074 125 R CA 0.678 56.787 56.100 0.015 0.000 1.133 125 R CB 0.413 30.709 30.300 -0.007 0.000 1.029 125 R HN 0.460 nan 8.270 nan 0.000 0.488 126 G N 0.789 109.590 108.800 0.001 0.000 2.147 126 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 126 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 126 G C -0.216 174.687 174.900 0.005 0.000 1.005 126 G CA -0.045 45.053 45.100 -0.003 0.000 0.713 126 G HN 0.589 nan 8.290 nan 0.000 0.515 127 c N 0.290 118.899 118.600 0.014 0.000 2.561 127 c HA 0.775 5.346 4.570 0.000 0.000 0.319 127 c C 0.389 174.489 174.090 0.017 0.000 1.198 127 c CA -1.466 54.873 56.329 0.017 0.000 1.665 127 c CB 1.708 44.235 42.510 0.027 0.000 2.258 127 c HN 0.451 nan 8.230 nan 0.000 0.493 128 R N 2.596 123.104 120.500 0.014 0.000 2.210 128 R HA 0.581 4.921 4.340 0.000 0.000 0.338 128 R C -0.575 175.735 176.300 0.017 0.000 1.062 128 R CA 0.083 56.191 56.100 0.013 0.000 0.902 128 R CB 0.158 30.464 30.300 0.010 0.000 1.050 128 R HN 0.661 nan 8.270 nan 0.000 0.461 129 L N 0.000 121.234 121.223 0.019 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.853 54.840 0.021 0.000 0.813 129 L CB 0.000 42.076 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502