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 1fsx_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKGNV KAAWGKVGGH AAEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGA KVAAALTKAV EHLDDLPGAL SELSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA SHLPSDFTPA VHASLDKFLA NVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.016 0.000 1.182 1 V CA 0.000 62.303 62.300 0.006 0.000 1.235 1 V CB 0.000 31.823 31.823 0.001 0.000 1.184 2 L N 5.195 126.432 121.223 0.023 0.000 2.282 2 L HA 0.726 5.065 4.340 -0.000 0.000 0.288 2 L C 0.728 177.604 176.870 0.011 0.000 1.033 2 L CA 0.420 55.276 54.840 0.027 0.000 0.807 2 L CB 1.715 43.801 42.059 0.046 0.000 1.209 2 L HN 0.869 nan 8.230 nan 0.000 0.423 3 S N 1.927 117.631 115.700 0.007 0.000 2.634 3 S HA 0.518 4.987 4.470 -0.000 0.000 0.261 3 S C 1.303 175.900 174.600 -0.005 0.000 1.271 3 S CA -0.083 58.116 58.200 -0.001 0.000 0.985 3 S CB 1.108 64.306 63.200 -0.002 0.000 0.968 3 S HN 0.673 nan 8.310 nan 0.000 0.568 4 A N 0.885 123.700 122.820 -0.008 0.000 1.930 4 A HA 0.214 4.534 4.320 -0.000 0.000 0.217 4 A C 2.368 179.943 177.584 -0.016 0.000 1.175 4 A CA 1.601 53.630 52.037 -0.013 0.000 0.627 4 A CB -1.669 17.324 19.000 -0.011 0.000 0.815 4 A HN 1.303 nan 8.150 nan 0.000 0.443 5 A N 0.053 122.866 122.820 -0.013 0.000 1.902 5 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 5 A C 1.800 179.373 177.584 -0.018 0.000 1.181 5 A CA 1.802 53.830 52.037 -0.015 0.000 0.623 5 A CB -0.492 18.501 19.000 -0.013 0.000 0.818 5 A HN 0.472 nan 8.150 nan 0.000 0.443 6 D N -0.042 120.350 120.400 -0.014 0.000 2.084 6 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 6 D C 1.904 178.183 176.300 -0.034 0.000 0.985 6 D CA 1.444 55.436 54.000 -0.013 0.000 0.826 6 D CB -0.342 40.462 40.800 0.006 0.000 0.978 6 D HN 0.471 nan 8.370 nan 0.000 0.456 7 K N 0.392 120.770 120.400 -0.037 0.000 2.113 7 K HA -0.105 4.214 4.320 -0.000 0.000 0.208 7 K C 2.142 178.700 176.600 -0.070 0.000 1.047 7 K CA 1.237 57.484 56.287 -0.065 0.000 0.928 7 K CB -0.295 32.176 32.500 -0.047 0.000 0.716 7 K HN 0.116 nan 8.250 nan 0.000 0.446 8 G N 1.436 110.209 108.800 -0.044 0.000 2.402 8 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 8 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 8 G C 1.321 176.202 174.900 -0.033 0.000 1.162 8 G CA 0.564 45.642 45.100 -0.035 0.000 0.777 8 G HN 0.195 nan 8.290 nan 0.000 0.539 9 N N 0.408 119.087 118.700 -0.034 0.000 2.216 9 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 9 N C 2.324 177.816 175.510 -0.029 0.000 1.017 9 N CA 0.912 53.947 53.050 -0.026 0.000 0.861 9 N CB -0.303 38.168 38.487 -0.027 0.000 0.986 9 N HN 0.188 nan 8.380 nan 0.000 0.428 10 V N 1.650 121.516 119.914 -0.080 0.000 2.358 10 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 10 V C 2.210 178.237 176.094 -0.111 0.000 1.047 10 V CA 1.421 63.625 62.300 -0.160 0.000 1.035 10 V CB -0.322 31.259 31.823 -0.403 0.000 0.658 10 V HN 0.263 nan 8.190 nan 0.000 0.452 11 K N 0.078 120.421 120.400 -0.095 0.000 2.097 11 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 11 K C 2.318 178.944 176.600 0.043 0.000 1.050 11 K CA 1.305 57.574 56.287 -0.030 0.000 0.938 11 K CB -0.337 32.134 32.500 -0.048 0.000 0.718 11 K HN 0.467 nan 8.250 nan 0.000 0.442 12 A N 1.530 124.366 122.820 0.027 0.000 1.877 12 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 12 A C 2.366 179.997 177.584 0.079 0.000 1.186 12 A CA 1.893 53.955 52.037 0.042 0.000 0.620 12 A CB -0.695 18.318 19.000 0.023 0.000 0.822 12 A HN 0.326 nan 8.150 nan 0.000 0.443 13 A N -1.777 121.105 122.820 0.103 0.000 1.898 13 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 13 A C 2.151 179.868 177.584 0.222 0.000 1.181 13 A CA 1.256 53.389 52.037 0.160 0.000 0.620 13 A CB -0.887 18.225 19.000 0.185 0.000 0.819 13 A HN 0.816 nan 8.150 nan 0.000 0.442 14 W N 0.611 121.916 121.300 0.008 0.000 2.425 14 W HA -0.104 4.556 4.660 -0.001 0.000 0.277 14 W C 2.075 178.606 176.519 0.020 0.000 1.231 14 W CA 1.069 58.425 57.345 0.018 0.000 1.248 14 W CB -0.140 29.300 29.460 -0.035 0.000 1.117 14 W HN 0.434 nan 8.180 nan 0.000 0.568 15 G N 0.567 109.451 108.800 0.140 0.000 2.422 15 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 15 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 15 G C 1.589 176.486 174.900 -0.005 0.000 1.140 15 G CA 0.577 45.706 45.100 0.048 0.000 0.775 15 G HN 0.009 nan 8.290 nan 0.000 0.545 16 K N 0.400 120.811 120.400 0.018 0.000 2.097 16 K HA 0.047 4.366 4.320 -0.000 0.000 0.205 16 K C 2.626 179.222 176.600 -0.007 0.000 1.050 16 K CA 0.474 56.775 56.287 0.024 0.000 0.938 16 K CB -0.780 31.758 32.500 0.064 0.000 0.718 16 K HN 0.262 nan 8.250 nan 0.000 0.442 17 V N 0.685 120.541 119.914 -0.096 0.000 2.332 17 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 17 V C 1.876 177.799 176.094 -0.286 0.000 1.055 17 V CA 1.796 63.965 62.300 -0.218 0.000 1.038 17 V CB -1.221 30.230 31.823 -0.619 0.000 0.651 17 V HN 0.591 nan 8.190 nan 0.000 0.450 18 G N 0.282 108.900 108.800 -0.303 0.000 2.672 18 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.324 18 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.324 18 G C 1.087 175.808 174.900 -0.299 0.000 1.286 18 G CA 0.589 45.545 45.100 -0.241 0.000 1.004 18 G HN 1.006 nan 8.290 nan 0.000 0.548 19 G N -1.378 107.241 108.800 -0.302 0.000 2.776 19 G HA2 0.131 4.090 3.960 -0.000 0.000 0.209 19 G HA3 0.131 4.090 3.960 -0.000 0.000 0.209 19 G C 1.208 175.817 174.900 -0.484 0.000 1.145 19 G CA 1.346 46.238 45.100 -0.347 0.000 0.791 19 G HN 0.737 nan 8.290 nan 0.000 0.530 20 H N 0.239 119.027 119.070 -0.470 0.000 2.551 20 H HA 0.239 4.795 4.556 0.000 0.000 0.266 20 H C 2.628 177.382 175.328 -0.957 0.000 0.977 20 H CA 0.461 56.042 56.048 -0.779 0.000 1.163 20 H CB 0.120 29.217 29.762 -1.109 0.000 1.381 20 H HN 0.370 nan 8.280 nan 0.000 0.581 21 A N 1.604 124.080 122.820 -0.574 0.000 1.881 21 A HA -0.286 4.033 4.320 -0.000 0.000 0.219 21 A C 2.729 180.190 177.584 -0.207 0.000 1.215 21 A CA 2.418 54.203 52.037 -0.421 0.000 0.648 21 A CB -1.087 17.742 19.000 -0.285 0.000 0.832 21 A HN 0.437 nan 8.150 nan 0.000 0.455 22 A N -0.672 122.060 122.820 -0.146 0.000 1.892 22 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 22 A C 1.931 179.491 177.584 -0.040 0.000 1.188 22 A CA 2.020 54.024 52.037 -0.055 0.000 0.631 22 A CB -0.707 18.263 19.000 -0.051 0.000 0.822 22 A HN 0.700 nan 8.150 nan 0.000 0.447 23 E N -1.263 118.873 120.200 -0.106 0.000 2.077 23 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 23 E C 1.847 178.512 176.600 0.108 0.000 0.989 23 E CA 1.534 57.922 56.400 -0.020 0.000 0.800 23 E CB -0.337 29.339 29.700 -0.041 0.000 0.746 23 E HN 0.886 nan 8.360 nan 0.000 0.452 24 Y N -0.179 120.064 120.300 -0.094 0.000 2.373 24 Y HA -0.072 4.478 4.550 0.000 0.000 0.293 24 Y C 2.597 178.491 175.900 -0.009 0.000 1.129 24 Y CA -0.017 58.022 58.100 -0.102 0.000 1.226 24 Y CB -0.119 38.251 38.460 -0.150 0.000 1.000 24 Y HN 0.147 nan 8.280 nan 0.000 0.549 25 G N 0.235 109.131 108.800 0.160 0.000 2.408 25 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 25 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 25 G C 1.820 176.783 174.900 0.105 0.000 1.150 25 G CA 0.893 46.073 45.100 0.133 0.000 0.776 25 G HN 0.431 nan 8.290 nan 0.000 0.542 26 A N 0.685 123.568 122.820 0.105 0.000 1.873 26 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 26 A C 2.136 179.784 177.584 0.107 0.000 1.186 26 A CA 1.920 54.023 52.037 0.111 0.000 0.616 26 A CB -0.485 18.577 19.000 0.104 0.000 0.823 26 A HN 0.442 nan 8.150 nan 0.000 0.442 27 E N -0.055 120.212 120.200 0.112 0.000 2.077 27 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 27 E C 2.125 178.754 176.600 0.049 0.000 0.989 27 E CA 1.076 57.533 56.400 0.095 0.000 0.800 27 E CB -0.260 29.502 29.700 0.105 0.000 0.746 27 E HN 0.525 nan 8.360 nan 0.000 0.452 28 A N 1.016 123.862 122.820 0.042 0.000 1.908 28 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 28 A C 2.198 179.749 177.584 -0.054 0.000 1.181 28 A CA 1.284 53.323 52.037 0.003 0.000 0.627 28 A CB -0.659 18.361 19.000 0.035 0.000 0.818 28 A HN 0.315 nan 8.150 nan 0.000 0.445 29 L N -1.098 120.085 121.223 -0.067 0.000 2.027 29 L HA -0.184 4.156 4.340 -0.000 0.000 0.206 29 L C 2.690 179.411 176.870 -0.248 0.000 1.074 29 L CA 1.764 56.454 54.840 -0.249 0.000 0.745 29 L CB -0.527 41.459 42.059 -0.123 0.000 0.898 29 L HN 0.577 nan 8.230 nan 0.000 0.433 30 E N 0.432 120.644 120.200 0.020 0.000 2.085 30 E HA -0.247 4.102 4.350 -0.000 0.000 0.194 30 E C 2.364 179.002 176.600 0.064 0.000 0.994 30 E CA 1.232 57.714 56.400 0.137 0.000 0.801 30 E CB 0.112 29.904 29.700 0.155 0.000 0.743 30 E HN 0.361 nan 8.360 nan 0.000 0.453 31 R N -0.045 120.457 120.500 0.003 0.000 2.081 31 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 31 R C 2.558 178.855 176.300 -0.006 0.000 1.131 31 R CA 1.620 57.712 56.100 -0.014 0.000 0.960 31 R CB -0.337 29.945 30.300 -0.030 0.000 0.856 31 R HN 0.333 nan 8.270 nan 0.000 0.436 32 M N 0.104 119.678 119.600 -0.043 0.000 2.080 32 M HA -0.185 4.295 4.480 -0.000 0.000 0.260 32 M C 1.440 177.769 176.300 0.048 0.000 1.068 32 M CA 1.831 57.140 55.300 0.014 0.000 1.109 32 M CB -0.057 32.429 32.600 -0.190 0.000 1.342 32 M HN 0.020 nan 8.290 nan 0.000 0.405 33 F N 0.632 120.625 119.950 0.073 0.000 2.171 33 F HA -0.167 4.359 4.527 -0.001 0.000 0.300 33 F C 2.119 177.935 175.800 0.025 0.000 1.090 33 F CA 1.216 59.244 58.000 0.047 0.000 1.293 33 F CB -1.023 37.973 39.000 -0.007 0.000 1.013 33 F HN 0.151 nan 8.300 nan 0.000 0.486 34 L N -1.363 119.960 121.223 0.167 0.000 2.044 34 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 34 L C 2.461 179.295 176.870 -0.061 0.000 1.075 34 L CA 1.322 56.190 54.840 0.047 0.000 0.747 34 L CB -0.882 41.183 42.059 0.009 0.000 0.903 34 L HN 0.030 nan 8.230 nan 0.000 0.435 35 S N -0.783 114.812 115.700 -0.175 0.000 2.387 35 S HA -0.009 4.460 4.470 -0.000 0.000 0.226 35 S C 0.440 174.599 174.600 -0.735 0.000 1.026 35 S CA 1.022 58.889 58.200 -0.556 0.000 0.972 35 S CB -0.026 62.656 63.200 -0.862 0.000 0.814 35 S HN 0.217 nan 8.310 nan 0.000 0.477 36 F N 0.380 120.374 119.950 0.074 0.000 2.660 36 F HA 0.383 4.910 4.527 0.000 0.000 0.352 36 F C -2.295 173.578 175.800 0.121 0.000 1.257 36 F CA -2.128 55.919 58.000 0.079 0.000 1.200 36 F CB 1.201 40.239 39.000 0.064 0.000 1.473 36 F HN -0.053 nan 8.300 nan 0.000 0.561 37 P HA -0.188 nan 4.420 nan 0.000 0.217 37 P C 1.557 178.982 177.300 0.209 0.000 1.148 37 P CA 1.740 64.953 63.100 0.189 0.000 0.834 37 P CB 0.066 31.831 31.700 0.108 0.000 0.783 38 T N -1.306 113.372 114.554 0.207 0.000 2.803 38 T HA -0.168 4.181 4.350 -0.000 0.000 0.269 38 T C 1.731 176.583 174.700 0.252 0.000 1.052 38 T CA 2.004 64.213 62.100 0.181 0.000 1.136 38 T CB -1.350 67.612 68.868 0.158 0.000 0.864 38 T HN 0.371 nan 8.240 nan 0.000 0.467 39 T N 0.507 115.266 114.554 0.340 0.000 3.007 39 T HA 0.014 4.364 4.350 -0.000 0.000 0.270 39 T C 1.695 176.769 174.700 0.624 0.000 1.107 39 T CA 0.660 63.040 62.100 0.468 0.000 1.118 39 T CB -0.327 68.747 68.868 0.343 0.000 0.889 39 T HN 0.385 nan 8.240 nan 0.000 0.506 40 K N 1.338 122.015 120.400 0.462 0.000 2.283 40 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 40 K C 2.595 179.310 176.600 0.192 0.000 1.048 40 K CA 1.546 57.990 56.287 0.262 0.000 0.948 40 K CB -0.430 32.098 32.500 0.047 0.000 0.742 40 K HN 0.666 nan 8.250 nan 0.000 0.458 41 T N -1.859 112.774 114.554 0.131 0.000 3.051 41 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 41 T C 1.458 176.076 174.700 -0.137 0.000 1.127 41 T CA 0.836 62.913 62.100 -0.038 0.000 1.107 41 T CB -0.276 68.510 68.868 -0.136 0.000 0.898 41 T HN 0.176 nan 8.240 nan 0.000 0.517 42 Y N 0.057 120.360 120.300 0.005 0.000 2.523 42 Y HA 0.397 4.947 4.550 -0.000 0.000 0.279 42 Y C 0.438 176.054 175.900 -0.473 0.000 1.139 42 Y CA -0.527 57.438 58.100 -0.225 0.000 1.296 42 Y CB 0.201 38.474 38.460 -0.312 0.000 1.045 42 Y HN 0.259 nan 8.280 nan 0.000 0.538 43 F N 0.755 120.692 119.950 -0.022 0.000 2.627 43 F HA 0.337 4.864 4.527 -0.000 0.000 0.329 43 F C -1.768 173.938 175.800 -0.156 0.000 1.378 43 F CA -2.265 55.561 58.000 -0.291 0.000 1.134 43 F CB 0.625 39.172 39.000 -0.756 0.000 1.229 43 F HN -0.111 nan 8.300 nan 0.000 0.537 44 P HA -0.183 nan 4.420 nan 0.000 0.223 44 P C 0.996 178.425 177.300 0.215 0.000 1.151 44 P CA 1.509 64.702 63.100 0.154 0.000 0.787 44 P CB -0.091 31.682 31.700 0.121 0.000 0.788 45 H N -2.625 116.561 119.070 0.193 0.000 2.526 45 H HA 0.283 4.839 4.556 -0.000 0.000 0.274 45 H C 0.058 175.571 175.328 0.309 0.000 0.999 45 H CA -0.688 55.489 56.048 0.214 0.000 1.157 45 H CB -1.063 28.814 29.762 0.192 0.000 1.407 45 H HN 0.111 nan 8.280 nan 0.000 0.568 46 F N 1.319 121.110 119.950 -0.266 0.000 2.470 46 F HA 0.219 4.745 4.527 -0.000 0.000 0.329 46 F C 0.170 175.871 175.800 -0.165 0.000 1.072 46 F CA -1.393 56.464 58.000 -0.238 0.000 0.989 46 F CB 1.760 40.569 39.000 -0.319 0.000 1.193 46 F HN -0.009 nan 8.300 nan 0.000 0.481 47 D N 2.455 122.863 120.400 0.014 0.000 2.359 47 D HA 0.208 4.848 4.640 -0.000 0.000 0.230 47 D C 0.074 176.355 176.300 -0.031 0.000 1.118 47 D CA -0.227 53.761 54.000 -0.020 0.000 0.844 47 D CB 1.010 41.788 40.800 -0.036 0.000 1.059 47 D HN 0.208 nan 8.370 nan 0.000 0.493 48 L N 2.730 123.900 121.223 -0.089 0.000 2.592 48 L HA 0.144 4.484 4.340 -0.000 0.000 0.227 48 L C 0.823 177.662 176.870 -0.053 0.000 1.127 48 L CA 0.219 54.957 54.840 -0.170 0.000 0.884 48 L CB -1.603 40.210 42.059 -0.411 0.000 1.065 48 L HN 0.435 nan 8.230 nan 0.000 0.457 49 S N -1.417 114.274 115.700 -0.014 0.000 2.576 49 S HA 0.036 4.505 4.470 -0.000 0.000 0.272 49 S C 0.303 174.950 174.600 0.079 0.000 1.352 49 S CA -0.400 57.820 58.200 0.033 0.000 1.021 49 S CB 0.260 63.472 63.200 0.020 0.000 0.887 49 S HN 0.403 nan 8.310 nan 0.000 0.542 50 H N 0.812 119.892 119.070 0.016 0.000 3.034 50 H HA 0.362 4.918 4.556 0.000 0.000 0.324 50 H C 1.584 176.927 175.328 0.024 0.000 1.015 50 H CA 1.313 57.377 56.048 0.028 0.000 1.429 50 H CB -0.339 29.437 29.762 0.024 0.000 1.429 50 H HN 1.206 nan 8.280 nan 0.000 0.585 51 G N 3.155 111.694 108.800 -0.436 0.000 2.159 51 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.256 51 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.256 51 G C 0.498 175.313 174.900 -0.142 0.000 0.977 51 G CA 0.479 45.356 45.100 -0.371 0.000 0.652 51 G HN 0.944 nan 8.290 nan 0.000 0.531 52 S N 0.206 115.863 115.700 -0.071 0.000 2.552 52 S HA 0.501 4.971 4.470 -0.000 0.000 0.289 52 S C 1.863 176.439 174.600 -0.040 0.000 1.304 52 S CA 0.736 58.909 58.200 -0.046 0.000 1.063 52 S CB 0.985 64.172 63.200 -0.023 0.000 0.848 52 S HN 1.697 nan 8.310 nan 0.000 0.499 53 A N 4.213 127.000 122.820 -0.055 0.000 2.121 53 A HA -0.046 4.273 4.320 -0.000 0.000 0.218 53 A C 2.106 179.654 177.584 -0.060 0.000 1.154 53 A CA 1.227 53.235 52.037 -0.047 0.000 0.679 53 A CB -0.445 18.525 19.000 -0.051 0.000 0.795 53 A HN 0.954 nan 8.150 nan 0.000 0.458 54 Q N -0.646 119.079 119.800 -0.125 0.000 2.172 54 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 54 Q C 1.951 177.935 176.000 -0.027 0.000 0.964 54 Q CA 1.363 57.000 55.803 -0.276 0.000 0.855 54 Q CB -0.131 28.208 28.738 -0.666 0.000 0.918 54 Q HN 0.533 nan 8.270 nan 0.000 0.444 55 V N 1.021 121.006 119.914 0.117 0.000 2.407 55 V HA -0.201 3.918 4.120 -0.000 0.000 0.245 55 V C 1.965 178.186 176.094 0.211 0.000 1.041 55 V CA 1.512 63.969 62.300 0.262 0.000 1.040 55 V CB -0.368 31.589 31.823 0.224 0.000 0.671 55 V HN 0.250 nan 8.190 nan 0.000 0.455 56 K N 0.697 121.168 120.400 0.119 0.000 1.985 56 K HA -0.118 4.202 4.320 -0.000 0.000 0.210 56 K C 2.327 178.989 176.600 0.104 0.000 1.047 56 K CA 1.650 57.991 56.287 0.090 0.000 0.932 56 K CB -0.849 31.676 32.500 0.042 0.000 0.716 56 K HN 0.513 nan 8.250 nan 0.000 0.439 57 G N 0.633 109.489 108.800 0.094 0.000 2.469 57 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 57 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 57 G C 1.352 176.360 174.900 0.180 0.000 1.150 57 G CA 1.509 46.670 45.100 0.103 0.000 0.763 57 G HN 0.376 nan 8.290 nan 0.000 0.561 58 H N 0.530 119.699 119.070 0.166 0.000 2.428 58 H HA 0.071 4.627 4.556 -0.000 0.000 0.296 58 H C 2.670 178.117 175.328 0.198 0.000 1.062 58 H CA 1.607 57.808 56.048 0.255 0.000 1.350 58 H CB -0.401 29.637 29.762 0.460 0.000 1.403 58 H HN 0.248 nan 8.280 nan 0.000 0.533 59 G N -0.382 108.514 108.800 0.160 0.000 2.422 59 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 59 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 59 G C 1.852 176.785 174.900 0.054 0.000 1.140 59 G CA 0.621 45.772 45.100 0.085 0.000 0.775 59 G HN 0.554 nan 8.290 nan 0.000 0.545 60 A N 0.846 123.701 122.820 0.058 0.000 1.930 60 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 60 A C 2.290 179.900 177.584 0.043 0.000 1.175 60 A CA 1.792 53.857 52.037 0.046 0.000 0.627 60 A CB -0.264 18.762 19.000 0.043 0.000 0.815 60 A HN 0.370 nan 8.150 nan 0.000 0.443 61 K N -0.477 119.934 120.400 0.017 0.000 2.103 61 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 61 K C 1.826 178.422 176.600 -0.006 0.000 1.052 61 K CA 1.229 57.520 56.287 0.006 0.000 0.945 61 K CB -0.258 32.241 32.500 -0.001 0.000 0.722 61 K HN 0.290 nan 8.250 nan 0.000 0.443 62 V N 1.441 121.318 119.914 -0.060 0.000 2.358 62 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 62 V C 2.327 178.483 176.094 0.103 0.000 1.047 62 V CA 2.024 64.324 62.300 -0.000 0.000 1.035 62 V CB -0.608 31.204 31.823 -0.019 0.000 0.658 62 V HN 0.342 nan 8.190 nan 0.000 0.452 63 A N -0.059 122.846 122.820 0.141 0.000 1.972 63 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 63 A C 2.379 180.128 177.584 0.275 0.000 1.169 63 A CA 2.016 54.211 52.037 0.264 0.000 0.635 63 A CB -0.629 18.483 19.000 0.186 0.000 0.810 63 A HN 0.567 nan 8.150 nan 0.000 0.446 64 A N -0.291 122.627 122.820 0.163 0.000 1.929 64 A HA 0.262 4.582 4.320 -0.000 0.000 0.216 64 A C 2.460 180.121 177.584 0.128 0.000 1.176 64 A CA 1.718 53.841 52.037 0.145 0.000 0.628 64 A CB -0.859 18.198 19.000 0.095 0.000 0.816 64 A HN 0.969 nan 8.150 nan 0.000 0.444 65 A N -0.514 122.365 122.820 0.099 0.000 1.902 65 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 65 A C 1.960 179.575 177.584 0.051 0.000 1.181 65 A CA 1.634 53.711 52.037 0.066 0.000 0.623 65 A CB -0.479 18.552 19.000 0.052 0.000 0.818 65 A HN 0.375 nan 8.150 nan 0.000 0.443 66 L N -0.194 121.064 121.223 0.058 0.000 2.093 66 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 66 L C 2.668 179.438 176.870 -0.167 0.000 1.085 66 L CA 2.271 57.078 54.840 -0.055 0.000 0.755 66 L CB -1.492 40.497 42.059 -0.117 0.000 0.904 66 L HN 0.358 nan 8.230 nan 0.000 0.435 67 T N -0.908 113.694 114.554 0.080 0.000 2.746 67 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 67 T C 1.985 176.727 174.700 0.070 0.000 1.039 67 T CA 1.417 63.618 62.100 0.167 0.000 1.142 67 T CB -0.061 69.047 68.868 0.400 0.000 0.866 67 T HN 0.247 nan 8.240 nan 0.000 0.444 68 K N 0.833 121.298 120.400 0.109 0.000 2.057 68 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 68 K C 2.514 179.230 176.600 0.193 0.000 1.049 68 K CA 1.253 57.637 56.287 0.162 0.000 0.931 68 K CB -0.291 32.268 32.500 0.098 0.000 0.714 68 K HN 0.294 nan 8.250 nan 0.000 0.440 69 A N 0.545 123.424 122.820 0.099 0.000 1.933 69 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 69 A C 2.199 179.841 177.584 0.097 0.000 1.175 69 A CA 1.430 53.547 52.037 0.133 0.000 0.628 69 A CB -0.533 18.556 19.000 0.149 0.000 0.814 69 A HN 0.172 nan 8.150 nan 0.000 0.444 70 V N 0.343 120.206 119.914 -0.086 0.000 2.407 70 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 70 V C 2.285 178.290 176.094 -0.148 0.000 1.055 70 V CA 2.252 64.381 62.300 -0.285 0.000 1.049 70 V CB -0.771 30.737 31.823 -0.525 0.000 0.662 70 V HN 0.657 nan 8.190 nan 0.000 0.455 71 E N -0.871 119.279 120.200 -0.083 0.000 2.285 71 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 71 E C 0.622 176.991 176.600 -0.384 0.000 0.997 71 E CA 0.715 56.991 56.400 -0.206 0.000 0.845 71 E CB 0.011 29.576 29.700 -0.226 0.000 0.782 71 E HN 0.758 nan 8.360 nan 0.000 0.491 72 H N -0.361 118.698 119.070 -0.018 0.000 2.534 72 H HA 0.121 4.677 4.556 -0.000 0.000 0.250 72 H C 0.612 175.939 175.328 -0.001 0.000 1.256 72 H CA -0.309 55.734 56.048 -0.008 0.000 1.000 72 H CB 0.475 30.236 29.762 -0.002 0.000 1.801 72 H HN -0.043 nan 8.280 nan 0.000 0.569 73 L N 0.615 121.864 121.223 0.044 0.000 2.187 73 L HA -0.162 4.178 4.340 -0.000 0.000 0.213 73 L C 1.448 178.345 176.870 0.044 0.000 1.100 73 L CA 1.671 56.536 54.840 0.042 0.000 0.765 73 L CB -0.153 41.889 42.059 -0.028 0.000 0.904 73 L HN 0.533 nan 8.230 nan 0.000 0.437 74 D N -1.367 119.054 120.400 0.034 0.000 2.289 74 D HA -0.086 4.554 4.640 -0.000 0.000 0.207 74 D C 0.336 176.656 176.300 0.034 0.000 0.966 74 D CA 0.704 54.720 54.000 0.026 0.000 0.868 74 D CB 0.419 41.228 40.800 0.016 0.000 0.943 74 D HN 0.283 nan 8.370 nan 0.000 0.514 75 D N 0.274 120.708 120.400 0.055 0.000 2.861 75 D HA 0.137 4.776 4.640 -0.000 0.000 0.357 75 D C 1.458 177.779 176.300 0.034 0.000 1.250 75 D CA -0.179 53.846 54.000 0.041 0.000 0.802 75 D CB -0.020 40.809 40.800 0.048 0.000 1.141 75 D HN -0.062 nan 8.370 nan 0.000 0.489 76 L N 0.524 121.763 121.223 0.028 0.000 2.042 76 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 76 L C -0.577 176.276 176.870 -0.028 0.000 1.076 76 L CA 1.313 56.157 54.840 0.008 0.000 0.749 76 L CB -1.157 40.901 42.059 -0.001 0.000 0.893 76 L HN 0.231 nan 8.230 nan 0.000 0.432 77 P HA -0.147 nan 4.420 nan 0.000 0.215 77 P C 1.534 178.806 177.300 -0.046 0.000 1.153 77 P CA 1.728 64.801 63.100 -0.046 0.000 0.853 77 P CB -0.135 31.542 31.700 -0.038 0.000 0.788 78 G N -0.219 108.557 108.800 -0.039 0.000 2.394 78 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.215 78 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.215 78 G C 1.623 176.477 174.900 -0.077 0.000 1.165 78 G CA 0.777 45.847 45.100 -0.049 0.000 0.784 78 G HN 0.299 nan 8.290 nan 0.000 0.535 79 A N 0.305 123.070 122.820 -0.092 0.000 1.969 79 A HA 0.226 4.546 4.320 -0.000 0.000 0.218 79 A C 2.045 179.574 177.584 -0.091 0.000 1.169 79 A CA 0.881 52.831 52.037 -0.144 0.000 0.635 79 A CB -0.206 18.703 19.000 -0.152 0.000 0.810 79 A HN 0.355 nan 8.150 nan 0.000 0.445 80 L N 0.311 121.496 121.223 -0.064 0.000 2.769 80 L HA 0.064 4.404 4.340 -0.000 0.000 0.240 80 L C 2.174 179.019 176.870 -0.041 0.000 1.163 80 L CA 0.507 55.317 54.840 -0.050 0.000 0.962 80 L CB -0.066 41.953 42.059 -0.067 0.000 1.258 80 L HN 0.461 nan 8.230 nan 0.000 0.513 81 S N 0.689 116.362 115.700 -0.046 0.000 2.369 81 S HA -0.277 4.193 4.470 -0.000 0.000 0.225 81 S C 1.671 176.256 174.600 -0.025 0.000 1.043 81 S CA 1.822 59.997 58.200 -0.042 0.000 1.074 81 S CB -0.386 62.787 63.200 -0.045 0.000 0.962 81 S HN 0.494 nan 8.310 nan 0.000 0.433 82 E N 2.348 122.540 120.200 -0.015 0.000 2.070 82 E HA -0.068 4.282 4.350 -0.000 0.000 0.197 82 E C 2.131 178.752 176.600 0.035 0.000 1.004 82 E CA 1.380 57.781 56.400 0.002 0.000 0.805 82 E CB -0.861 28.843 29.700 0.006 0.000 0.744 82 E HN 0.546 nan 8.360 nan 0.000 0.451 83 L N 0.607 121.869 121.223 0.065 0.000 2.131 83 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 83 L C 2.539 179.533 176.870 0.207 0.000 1.092 83 L CA 1.234 56.177 54.840 0.172 0.000 0.759 83 L CB -0.437 41.726 42.059 0.174 0.000 0.903 83 L HN 0.191 nan 8.230 nan 0.000 0.435 84 S N -0.475 115.260 115.700 0.058 0.000 2.355 84 S HA -0.246 4.223 4.470 -0.000 0.000 0.222 84 S C 1.833 176.435 174.600 0.005 0.000 1.031 84 S CA 1.498 59.694 58.200 -0.007 0.000 0.993 84 S CB -0.227 62.925 63.200 -0.080 0.000 0.859 84 S HN 0.430 nan 8.310 nan 0.000 0.453 85 D N 0.334 120.733 120.400 -0.001 0.000 2.104 85 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 85 D C 2.059 178.391 176.300 0.053 0.000 0.994 85 D CA 1.487 55.483 54.000 -0.007 0.000 0.830 85 D CB -0.167 40.607 40.800 -0.043 0.000 0.959 85 D HN 0.410 nan 8.370 nan 0.000 0.452 86 L N 0.598 121.850 121.223 0.049 0.000 1.994 86 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 86 L C 2.192 179.048 176.870 -0.024 0.000 1.071 86 L CA 1.985 56.827 54.840 0.003 0.000 0.745 86 L CB -0.800 41.223 42.059 -0.060 0.000 0.892 86 L HN 0.060 nan 8.230 nan 0.000 0.431 87 H N -0.959 118.159 119.070 0.080 0.000 2.428 87 H HA 0.110 4.666 4.556 -0.000 0.000 0.296 87 H C 1.997 177.408 175.328 0.138 0.000 1.062 87 H CA 1.362 57.487 56.048 0.129 0.000 1.350 87 H CB -0.151 29.750 29.762 0.231 0.000 1.403 87 H HN 0.521 nan 8.280 nan 0.000 0.533 88 A N -0.364 122.533 122.820 0.128 0.000 1.887 88 A HA -0.076 4.244 4.320 -0.000 0.000 0.210 88 A C 2.073 179.725 177.584 0.113 0.000 1.221 88 A CA 0.939 52.937 52.037 -0.065 0.000 0.635 88 A CB -0.415 18.234 19.000 -0.585 0.000 0.881 88 A HN 0.484 nan 8.150 nan 0.000 0.456 89 H N -0.129 118.941 119.070 -0.000 0.000 2.317 89 H HA 0.027 4.583 4.556 -0.000 0.000 0.304 89 H C 2.115 177.475 175.328 0.054 0.000 1.067 89 H CA 1.861 57.931 56.048 0.036 0.000 1.352 89 H CB -0.015 29.749 29.762 0.003 0.000 1.398 89 H HN 0.453 nan 8.280 nan 0.000 0.510 90 K N 0.360 120.856 120.400 0.161 0.000 1.980 90 K HA -0.028 4.292 4.320 -0.000 0.000 0.208 90 K C 2.560 179.183 176.600 0.039 0.000 1.043 90 K CA 0.963 57.297 56.287 0.079 0.000 0.938 90 K CB -0.007 32.543 32.500 0.083 0.000 0.724 90 K HN 0.193 nan 8.250 nan 0.000 0.438 91 L N 0.305 121.559 121.223 0.052 0.000 2.156 91 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 91 L C 0.427 177.391 176.870 0.156 0.000 1.095 91 L CA 0.359 55.243 54.840 0.072 0.000 0.770 91 L CB -0.151 41.923 42.059 0.025 0.000 0.914 91 L HN 0.303 nan 8.230 nan 0.000 0.439 92 R N -0.538 120.081 120.500 0.199 0.000 3.532 92 R HA -0.111 4.229 4.340 -0.000 0.000 0.284 92 R C -0.623 175.869 176.300 0.320 0.000 1.140 92 R CA 0.183 56.440 56.100 0.262 0.000 0.768 92 R CB -2.836 27.553 30.300 0.150 0.000 1.252 92 R HN 0.127 nan 8.270 nan 0.000 0.454 93 V N 1.680 121.789 119.914 0.325 0.000 2.493 93 V HA -0.023 4.097 4.120 -0.000 0.000 0.292 93 V C 1.334 177.565 176.094 0.229 0.000 1.016 93 V CA -0.123 62.269 62.300 0.153 0.000 1.097 93 V CB 0.861 32.578 31.823 -0.177 0.000 0.947 93 V HN 0.135 nan 8.190 nan 0.000 0.479 94 D N 8.629 129.133 120.400 0.173 0.000 2.450 94 D HA 0.034 4.674 4.640 -0.000 0.000 0.247 94 D C -1.041 175.340 176.300 0.136 0.000 1.162 94 D CA -1.554 52.519 54.000 0.121 0.000 0.879 94 D CB 1.706 42.580 40.800 0.124 0.000 1.163 94 D HN 0.322 nan 8.370 nan 0.000 0.472 95 P HA -0.141 nan 4.420 nan 0.000 0.226 95 P C 1.487 178.935 177.300 0.247 0.000 1.146 95 P CA 0.398 63.729 63.100 0.384 0.000 0.773 95 P CB 0.368 32.208 31.700 0.235 0.000 0.772 96 V N 0.944 120.913 119.914 0.092 0.000 2.515 96 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 96 V C 2.407 178.475 176.094 -0.043 0.000 1.058 96 V CA 1.636 63.949 62.300 0.021 0.000 1.064 96 V CB -1.279 30.539 31.823 -0.008 0.000 0.675 96 V HN 0.195 nan 8.190 nan 0.000 0.461 97 N N 0.030 118.662 118.700 -0.112 0.000 2.289 97 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 97 N C 1.698 177.026 175.510 -0.303 0.000 1.016 97 N CA 1.418 54.309 53.050 -0.265 0.000 0.872 97 N CB -0.280 37.955 38.487 -0.421 0.000 0.973 97 N HN 0.468 nan 8.380 nan 0.000 0.433 98 F N 1.762 121.653 119.950 -0.099 0.000 2.259 98 F HA 0.012 4.538 4.527 -0.000 0.000 0.298 98 F C 2.301 178.047 175.800 -0.090 0.000 1.088 98 F CA 0.794 58.734 58.000 -0.100 0.000 1.358 98 F CB -0.085 38.858 39.000 -0.095 0.000 1.040 98 F HN -0.081 nan 8.300 nan 0.000 0.505 99 K N 0.331 120.777 120.400 0.076 0.000 2.097 99 K HA -0.097 4.222 4.320 -0.000 0.000 0.205 99 K C 1.946 178.515 176.600 -0.051 0.000 1.050 99 K CA 1.200 57.493 56.287 0.011 0.000 0.938 99 K CB -0.408 32.078 32.500 -0.023 0.000 0.718 99 K HN 0.309 nan 8.250 nan 0.000 0.442 100 L N 0.550 121.669 121.223 -0.174 0.000 2.156 100 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 100 L C 2.327 179.145 176.870 -0.087 0.000 1.095 100 L CA 0.363 55.011 54.840 -0.320 0.000 0.770 100 L CB -0.334 41.361 42.059 -0.607 0.000 0.914 100 L HN 0.130 nan 8.230 nan 0.000 0.439 101 L N -0.900 120.285 121.223 -0.062 0.000 2.162 101 L HA -0.021 4.319 4.340 -0.000 0.000 0.205 101 L C 2.511 179.396 176.870 0.024 0.000 1.086 101 L CA 1.491 56.315 54.840 -0.026 0.000 0.778 101 L CB -0.328 41.701 42.059 -0.050 0.000 0.928 101 L HN 0.023 nan 8.230 nan 0.000 0.446 102 S N -1.137 114.592 115.700 0.047 0.000 2.382 102 S HA -0.231 4.239 4.470 -0.000 0.000 0.228 102 S C 1.962 176.620 174.600 0.097 0.000 1.027 102 S CA 1.262 59.504 58.200 0.070 0.000 0.991 102 S CB -0.653 62.589 63.200 0.070 0.000 0.823 102 S HN 0.662 nan 8.310 nan 0.000 0.469 103 H N 1.353 120.447 119.070 0.040 0.000 2.357 103 H HA -0.004 4.552 4.556 -0.000 0.000 0.301 103 H C 1.905 177.276 175.328 0.072 0.000 1.082 103 H CA 1.616 57.706 56.048 0.069 0.000 1.342 103 H CB -0.087 29.720 29.762 0.076 0.000 1.389 103 H HN 0.339 nan 8.280 nan 0.000 0.511 104 S N 0.938 116.589 115.700 -0.083 0.000 2.368 104 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 104 S C 2.446 176.979 174.600 -0.112 0.000 1.030 104 S CA 0.855 58.989 58.200 -0.110 0.000 0.999 104 S CB -0.289 62.917 63.200 0.011 0.000 0.844 104 S HN 0.316 nan 8.310 nan 0.000 0.459 105 L N 1.024 122.226 121.223 -0.035 0.000 2.017 105 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 105 L C 2.287 179.141 176.870 -0.026 0.000 1.073 105 L CA 1.146 55.998 54.840 0.021 0.000 0.745 105 L CB -0.407 41.715 42.059 0.104 0.000 0.894 105 L HN 0.302 nan 8.230 nan 0.000 0.432 106 L N -1.318 119.879 121.223 -0.043 0.000 2.042 106 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 106 L C 2.466 179.128 176.870 -0.347 0.000 1.076 106 L CA 0.985 55.771 54.840 -0.090 0.000 0.749 106 L CB -0.513 41.551 42.059 0.008 0.000 0.893 106 L HN 0.092 nan 8.230 nan 0.000 0.432 107 V N -0.590 119.111 119.914 -0.355 0.000 2.343 107 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 107 V C 2.545 178.441 176.094 -0.331 0.000 1.051 107 V CA 2.357 64.435 62.300 -0.371 0.000 1.036 107 V CB -0.705 30.905 31.823 -0.355 0.000 0.654 107 V HN 0.492 nan 8.190 nan 0.000 0.451 108 T N 0.305 114.715 114.554 -0.241 0.000 2.708 108 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 108 T C 1.873 176.412 174.700 -0.268 0.000 1.037 108 T CA 1.407 63.395 62.100 -0.187 0.000 1.146 108 T CB -0.313 68.492 68.868 -0.105 0.000 0.865 108 T HN 0.142 nan 8.240 nan 0.000 0.435 109 L N 1.267 122.307 121.223 -0.304 0.000 2.017 109 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 109 L C 2.852 179.411 176.870 -0.519 0.000 1.073 109 L CA 1.639 56.290 54.840 -0.315 0.000 0.745 109 L CB -1.538 40.467 42.059 -0.089 0.000 0.894 109 L HN 0.252 nan 8.230 nan 0.000 0.432 110 A N -0.683 121.566 122.820 -0.952 0.000 1.917 110 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 110 A C 2.409 179.705 177.584 -0.479 0.000 1.182 110 A CA 2.248 53.669 52.037 -1.027 0.000 0.633 110 A CB -0.888 17.495 19.000 -1.029 0.000 0.819 110 A HN 0.568 nan 8.150 nan 0.000 0.448 111 S N -1.983 113.455 115.700 -0.437 0.000 2.522 111 S HA -0.035 4.434 4.470 -0.000 0.000 0.227 111 S C 1.427 175.694 174.600 -0.555 0.000 0.986 111 S CA 0.870 58.809 58.200 -0.435 0.000 0.929 111 S CB -0.473 62.453 63.200 -0.456 0.000 0.769 111 S HN 0.727 nan 8.310 nan 0.000 0.529 112 H N 0.195 119.055 119.070 -0.351 0.000 2.855 112 H HA 0.418 4.974 4.556 0.000 0.000 0.259 112 H C 0.078 175.298 175.328 -0.180 0.000 0.972 112 H CA 0.247 56.101 56.048 -0.324 0.000 1.213 112 H CB 0.611 29.991 29.762 -0.637 0.000 1.451 112 H HN 0.353 nan 8.280 nan 0.000 0.484 113 L N 2.772 123.966 121.223 -0.048 0.000 2.783 113 L HA 0.213 4.553 4.340 -0.000 0.000 0.265 113 L C -1.722 175.191 176.870 0.070 0.000 1.398 113 L CA -1.170 53.695 54.840 0.042 0.000 0.802 113 L CB 1.463 43.592 42.059 0.117 0.000 1.126 113 L HN -0.065 nan 8.230 nan 0.000 0.529 114 P HA -0.149 nan 4.420 nan 0.000 0.215 114 P C 1.433 178.791 177.300 0.096 0.000 1.153 114 P CA 1.284 64.412 63.100 0.046 0.000 0.853 114 P CB 0.499 32.192 31.700 -0.012 0.000 0.788 115 S N -0.116 115.625 115.700 0.069 0.000 2.368 115 S HA -0.102 4.367 4.470 -0.000 0.000 0.224 115 S C 1.615 176.263 174.600 0.080 0.000 1.029 115 S CA 1.347 59.585 58.200 0.064 0.000 0.988 115 S CB -0.780 62.447 63.200 0.044 0.000 0.838 115 S HN 0.275 nan 8.310 nan 0.000 0.462 116 D N -0.085 120.375 120.400 0.101 0.000 2.234 116 D HA -0.002 4.638 4.640 -0.000 0.000 0.205 116 D C 0.227 176.603 176.300 0.127 0.000 0.962 116 D CA 0.441 54.503 54.000 0.103 0.000 0.855 116 D CB -0.094 40.773 40.800 0.111 0.000 0.951 116 D HN 0.303 nan 8.370 nan 0.000 0.500 117 F N 3.171 123.137 119.950 0.026 0.000 2.678 117 F HA 0.035 4.562 4.527 -0.000 0.000 0.358 117 F C 0.912 176.743 175.800 0.051 0.000 1.256 117 F CA -0.317 57.702 58.000 0.032 0.000 1.278 117 F CB -0.438 38.560 39.000 -0.003 0.000 1.681 117 F HN -0.261 nan 8.300 nan 0.000 0.661 118 T N 1.080 115.571 114.554 -0.105 0.000 2.847 118 T HA 0.298 4.647 4.350 -0.000 0.000 0.279 118 T C -1.594 173.038 174.700 -0.112 0.000 0.984 118 T CA -1.776 60.291 62.100 -0.056 0.000 0.988 118 T CB 1.330 70.177 68.868 -0.035 0.000 1.040 118 T HN 0.077 nan 8.240 nan 0.000 0.528 119 P HA -0.075 nan 4.420 nan 0.000 0.216 119 P C 1.640 178.889 177.300 -0.085 0.000 1.153 119 P CA 1.596 64.674 63.100 -0.038 0.000 0.858 119 P CB -0.302 31.385 31.700 -0.022 0.000 0.789 120 A N -0.950 121.826 122.820 -0.074 0.000 1.930 120 A HA -0.120 4.199 4.320 -0.000 0.000 0.217 120 A C 2.288 179.822 177.584 -0.083 0.000 1.175 120 A CA 1.545 53.542 52.037 -0.068 0.000 0.627 120 A CB -1.549 17.423 19.000 -0.047 0.000 0.815 120 A HN 0.033 nan 8.150 nan 0.000 0.443 121 V N -0.616 119.219 119.914 -0.132 0.000 2.379 121 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 121 V C 2.396 178.356 176.094 -0.223 0.000 1.044 121 V CA 2.134 64.332 62.300 -0.171 0.000 1.036 121 V CB -1.067 30.624 31.823 -0.220 0.000 0.664 121 V HN 0.860 nan 8.190 nan 0.000 0.453 122 H N 0.317 119.064 119.070 -0.539 0.000 2.352 122 H HA -0.200 4.356 4.556 -0.001 0.000 0.299 122 H C 2.218 177.474 175.328 -0.119 0.000 1.097 122 H CA 1.480 57.239 56.048 -0.481 0.000 1.311 122 H CB 0.116 29.647 29.762 -0.385 0.000 1.377 122 H HN 0.423 nan 8.280 nan 0.000 0.504 123 A N -0.011 122.793 122.820 -0.026 0.000 1.898 123 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 123 A C 2.571 180.173 177.584 0.029 0.000 1.181 123 A CA 1.563 53.577 52.037 -0.038 0.000 0.620 123 A CB -0.585 18.367 19.000 -0.080 0.000 0.819 123 A HN 0.486 nan 8.150 nan 0.000 0.442 124 S N -0.122 115.590 115.700 0.021 0.000 2.355 124 S HA -0.073 4.397 4.470 -0.000 0.000 0.222 124 S C 1.800 176.470 174.600 0.118 0.000 1.031 124 S CA 1.131 59.358 58.200 0.046 0.000 0.993 124 S CB -0.336 62.870 63.200 0.011 0.000 0.859 124 S HN 0.353 nan 8.310 nan 0.000 0.453 125 L N 2.175 123.480 121.223 0.136 0.000 2.042 125 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 125 L C 2.193 179.220 176.870 0.262 0.000 1.076 125 L CA 1.849 56.837 54.840 0.248 0.000 0.749 125 L CB -1.507 40.710 42.059 0.263 0.000 0.893 125 L HN 0.334 nan 8.230 nan 0.000 0.432 126 D N -0.680 119.856 120.400 0.225 0.000 2.117 126 D HA -0.210 4.430 4.640 -0.000 0.000 0.197 126 D C 2.121 178.492 176.300 0.120 0.000 0.987 126 D CA 1.377 55.492 54.000 0.191 0.000 0.829 126 D CB 0.199 41.118 40.800 0.199 0.000 0.961 126 D HN 0.235 nan 8.370 nan 0.000 0.460 127 K N -0.855 119.612 120.400 0.111 0.000 2.097 127 K HA -0.086 4.233 4.320 -0.000 0.000 0.205 127 K C 1.978 178.639 176.600 0.101 0.000 1.050 127 K CA 0.865 57.200 56.287 0.081 0.000 0.938 127 K CB -0.312 32.228 32.500 0.068 0.000 0.718 127 K HN 0.198 nan 8.250 nan 0.000 0.442 128 F N 2.094 122.041 119.950 -0.005 0.000 2.075 128 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 128 F C 1.689 177.467 175.800 -0.037 0.000 1.113 128 F CA 1.403 59.384 58.000 -0.032 0.000 1.218 128 F CB -0.484 38.491 39.000 -0.041 0.000 0.984 128 F HN -0.131 nan 8.300 nan 0.000 0.472 129 L N 0.062 121.119 121.223 -0.276 0.000 2.187 129 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 129 L C 2.710 179.444 176.870 -0.226 0.000 1.100 129 L CA 1.105 55.736 54.840 -0.348 0.000 0.765 129 L CB -1.177 40.822 42.059 -0.100 0.000 0.904 129 L HN 0.341 nan 8.230 nan 0.000 0.437 130 A N -0.069 122.678 122.820 -0.121 0.000 1.930 130 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 130 A C 2.001 179.504 177.584 -0.136 0.000 1.176 130 A CA 1.663 53.644 52.037 -0.093 0.000 0.632 130 A CB -0.499 18.480 19.000 -0.034 0.000 0.819 130 A HN 0.380 nan 8.150 nan 0.000 0.445 131 N N -0.321 118.296 118.700 -0.137 0.000 2.188 131 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 131 N C 1.504 176.891 175.510 -0.206 0.000 1.018 131 N CA 1.351 54.324 53.050 -0.129 0.000 0.858 131 N CB -0.166 38.287 38.487 -0.057 0.000 0.989 131 N HN 0.189 nan 8.380 nan 0.000 0.426 132 V N -0.192 119.525 119.914 -0.329 0.000 2.295 132 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 132 V C 2.131 178.019 176.094 -0.344 0.000 1.049 132 V CA 1.554 63.633 62.300 -0.369 0.000 1.024 132 V CB -0.633 30.855 31.823 -0.560 0.000 0.648 132 V HN 0.301 nan 8.190 nan 0.000 0.447 133 S N -0.369 115.127 115.700 -0.340 0.000 2.370 133 S HA -0.235 4.235 4.470 -0.000 0.000 0.226 133 S C 2.062 176.372 174.600 -0.484 0.000 1.033 133 S CA 2.082 60.008 58.200 -0.457 0.000 1.011 133 S CB -0.463 62.574 63.200 -0.272 0.000 0.852 133 S HN 0.686 nan 8.310 nan 0.000 0.457 134 T N 1.696 116.075 114.554 -0.292 0.000 2.833 134 T HA -0.046 4.304 4.350 -0.000 0.000 0.269 134 T C 1.817 176.381 174.700 -0.226 0.000 1.054 134 T CA 1.044 63.013 62.100 -0.218 0.000 1.135 134 T CB -0.242 68.546 68.868 -0.134 0.000 0.869 134 T HN 0.199 nan 8.240 nan 0.000 0.466 135 V N 1.245 121.015 119.914 -0.240 0.000 2.407 135 V HA 0.009 4.128 4.120 -0.000 0.000 0.245 135 V C 2.376 178.320 176.094 -0.250 0.000 1.041 135 V CA 1.174 63.351 62.300 -0.204 0.000 1.040 135 V CB -0.530 31.195 31.823 -0.165 0.000 0.671 135 V HN 0.450 nan 8.190 nan 0.000 0.455 136 L N -0.194 120.819 121.223 -0.351 0.000 2.275 136 L HA -0.113 4.227 4.340 -0.000 0.000 0.215 136 L C 2.288 178.914 176.870 -0.407 0.000 1.119 136 L CA 1.392 56.016 54.840 -0.361 0.000 0.790 136 L CB -0.827 40.934 42.059 -0.496 0.000 0.919 136 L HN 0.328 nan 8.230 nan 0.000 0.443 137 T N -1.378 112.891 114.554 -0.475 0.000 3.100 137 T HA -0.022 4.328 4.350 -0.000 0.000 0.253 137 T C 2.026 176.526 174.700 -0.332 0.000 1.118 137 T CA 0.472 62.353 62.100 -0.364 0.000 1.058 137 T CB 0.156 68.888 68.868 -0.227 0.000 0.953 137 T HN 0.225 nan 8.240 nan 0.000 0.515 138 S N 1.614 117.155 115.700 -0.266 0.000 2.389 138 S HA -0.165 4.304 4.470 -0.000 0.000 0.231 138 S C 1.992 176.483 174.600 -0.180 0.000 1.052 138 S CA 1.127 59.218 58.200 -0.180 0.000 1.053 138 S CB -0.199 62.916 63.200 -0.142 0.000 0.886 138 S HN 0.313 nan 8.310 nan 0.000 0.456 139 K N 0.846 121.075 120.400 -0.284 0.000 2.585 139 K HA -0.089 4.231 4.320 -0.000 0.000 0.194 139 K C -0.775 175.764 176.600 -0.102 0.000 1.037 139 K CA 0.605 56.772 56.287 -0.201 0.000 0.964 139 K CB -0.092 32.295 32.500 -0.187 0.000 0.787 139 K HN 0.646 nan 8.250 nan 0.000 0.488 140 Y N -2.229 118.079 120.300 0.014 0.000 2.442 140 Y HA 0.570 5.120 4.550 -0.000 0.000 0.330 140 Y C -0.599 175.297 175.900 -0.006 0.000 1.100 140 Y CA -1.874 56.233 58.100 0.012 0.000 1.034 140 Y CB 0.421 38.897 38.460 0.027 0.000 1.285 140 Y HN -0.278 nan 8.280 nan 0.000 0.440 141 R N 0.000 120.613 120.500 0.189 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.164 56.100 0.107 0.000 0.921 141 R CB 0.000 30.331 30.300 0.051 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535