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 1lfl_1_R DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY 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 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.301 62.300 0.001 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 L N 4.269 125.507 121.223 0.024 0.000 2.261 2 L HA 0.687 5.027 4.340 0.000 0.000 0.289 2 L C 0.893 177.775 176.870 0.020 0.000 1.059 2 L CA 0.352 55.212 54.840 0.034 0.000 0.816 2 L CB 1.439 43.535 42.059 0.062 0.000 1.191 2 L HN 0.563 nan 8.230 nan 0.000 0.431 3 S N 3.052 118.759 115.700 0.011 0.000 2.593 3 S HA 0.257 4.727 4.470 0.000 0.000 0.269 3 S C -1.770 172.831 174.600 0.003 0.000 1.334 3 S CA -1.088 57.115 58.200 0.004 0.000 1.015 3 S CB 1.114 64.313 63.200 -0.001 0.000 0.912 3 S HN 0.373 nan 8.310 nan 0.000 0.541 4 P HA -0.108 nan 4.420 nan 0.000 0.217 4 P C 1.520 178.816 177.300 -0.007 0.000 1.148 4 P CA 1.951 65.050 63.100 -0.002 0.000 0.828 4 P CB -0.210 31.489 31.700 -0.001 0.000 0.783 5 A N -0.266 122.550 122.820 -0.008 0.000 1.858 5 A HA -0.225 4.095 4.320 0.000 0.000 0.216 5 A C 2.105 179.679 177.584 -0.016 0.000 1.190 5 A CA 1.966 53.996 52.037 -0.012 0.000 0.617 5 A CB -1.414 17.579 19.000 -0.012 0.000 0.827 5 A HN 0.087 nan 8.150 nan 0.000 0.443 6 D N 0.007 120.400 120.400 -0.011 0.000 2.106 6 D HA -0.177 4.463 4.640 0.000 0.000 0.191 6 D C 1.898 178.178 176.300 -0.034 0.000 0.997 6 D CA 1.646 55.639 54.000 -0.012 0.000 0.834 6 D CB -0.329 40.477 40.800 0.011 0.000 0.956 6 D HN 0.494 nan 8.370 nan 0.000 0.448 7 K N 0.018 120.399 120.400 -0.031 0.000 2.113 7 K HA -0.126 4.194 4.320 0.000 0.000 0.208 7 K C 2.168 178.723 176.600 -0.075 0.000 1.047 7 K CA 1.389 57.640 56.287 -0.060 0.000 0.928 7 K CB -0.262 32.222 32.500 -0.027 0.000 0.716 7 K HN 0.147 nan 8.250 nan 0.000 0.446 8 T N 1.190 115.717 114.554 -0.045 0.000 2.770 8 T HA -0.070 4.280 4.350 0.000 0.000 0.263 8 T C 1.498 176.175 174.700 -0.038 0.000 1.039 8 T CA 1.451 63.530 62.100 -0.036 0.000 1.142 8 T CB -0.282 68.573 68.868 -0.021 0.000 0.868 8 T HN 0.225 nan 8.240 nan 0.000 0.435 9 N N 1.112 119.789 118.700 -0.038 0.000 2.069 9 N HA -0.077 4.663 4.740 0.000 0.000 0.191 9 N C 1.883 177.369 175.510 -0.041 0.000 1.031 9 N CA 0.780 53.812 53.050 -0.029 0.000 0.852 9 N CB -0.941 37.530 38.487 -0.027 0.000 1.018 9 N HN 0.188 nan 8.380 nan 0.000 0.423 10 V N 1.031 120.882 119.914 -0.105 0.000 2.427 10 V HA -0.176 3.944 4.120 0.000 0.000 0.248 10 V C 1.864 177.866 176.094 -0.153 0.000 1.051 10 V CA 1.679 63.851 62.300 -0.213 0.000 1.048 10 V CB -0.235 31.259 31.823 -0.547 0.000 0.666 10 V HN 0.238 nan 8.190 nan 0.000 0.456 11 K N -0.161 120.167 120.400 -0.120 0.000 2.097 11 K HA -0.085 4.235 4.320 0.000 0.000 0.206 11 K C 2.259 178.876 176.600 0.028 0.000 1.049 11 K CA 1.391 57.654 56.287 -0.040 0.000 0.933 11 K CB -0.403 32.073 32.500 -0.040 0.000 0.717 11 K HN 0.608 nan 8.250 nan 0.000 0.442 12 A N 1.608 124.435 122.820 0.012 0.000 1.841 12 A HA -0.116 4.204 4.320 0.000 0.000 0.214 12 A C 2.398 180.014 177.584 0.053 0.000 1.195 12 A CA 1.911 53.962 52.037 0.024 0.000 0.611 12 A CB -0.844 18.163 19.000 0.011 0.000 0.835 12 A HN 0.322 nan 8.150 nan 0.000 0.443 13 A N -1.424 121.441 122.820 0.075 0.000 1.851 13 A HA -0.243 4.077 4.320 0.000 0.000 0.216 13 A C 2.199 179.883 177.584 0.168 0.000 1.195 13 A CA 1.532 53.641 52.037 0.121 0.000 0.622 13 A CB -1.241 17.855 19.000 0.160 0.000 0.831 13 A HN 0.828 nan 8.150 nan 0.000 0.444 14 W N 0.602 121.888 121.300 -0.024 0.000 2.325 14 W HA -0.221 4.439 4.660 0.000 0.000 0.299 14 W C 2.174 178.694 176.519 0.001 0.000 1.215 14 W CA 1.505 58.845 57.345 -0.008 0.000 1.244 14 W CB -0.408 29.017 29.460 -0.058 0.000 1.140 14 W HN 0.429 nan 8.180 nan 0.000 0.523 15 G N 0.723 109.560 108.800 0.062 0.000 2.491 15 G HA2 -0.349 3.611 3.960 0.000 0.000 0.218 15 G HA3 -0.349 3.611 3.960 0.000 0.000 0.218 15 G C 1.574 176.417 174.900 -0.096 0.000 1.180 15 G CA 1.239 46.320 45.100 -0.031 0.000 0.774 15 G HN 0.039 nan 8.290 nan 0.000 0.562 16 K N 0.475 120.841 120.400 -0.056 0.000 2.211 16 K HA -0.028 4.292 4.320 0.000 0.000 0.204 16 K C 2.650 179.181 176.600 -0.115 0.000 1.047 16 K CA 0.818 57.069 56.287 -0.061 0.000 0.935 16 K CB -0.503 31.987 32.500 -0.017 0.000 0.728 16 K HN 0.286 nan 8.250 nan 0.000 0.452 17 V N 0.008 119.797 119.914 -0.208 0.000 2.287 17 V HA -0.180 3.940 4.120 0.000 0.000 0.248 17 V C 1.875 177.775 176.094 -0.324 0.000 1.053 17 V CA 1.608 63.724 62.300 -0.307 0.000 1.027 17 V CB -1.298 30.051 31.823 -0.790 0.000 0.646 17 V HN 0.616 nan 8.190 nan 0.000 0.447 18 G N 0.214 108.795 108.800 -0.365 0.000 2.611 18 G HA2 -0.302 3.658 3.960 0.000 0.000 0.301 18 G HA3 -0.302 3.658 3.960 0.000 0.000 0.301 18 G C 0.939 175.694 174.900 -0.242 0.000 1.233 18 G CA 0.622 45.579 45.100 -0.239 0.000 0.993 18 G HN 1.305 nan 8.290 nan 0.000 0.553 19 A N -1.040 121.687 122.820 -0.156 0.000 2.235 19 A HA 0.347 4.667 4.320 0.000 0.000 0.208 19 A C 1.662 179.041 177.584 -0.342 0.000 1.172 19 A CA 1.884 53.796 52.037 -0.207 0.000 0.786 19 A CB -0.432 18.459 19.000 -0.181 0.000 0.804 19 A HN 0.745 nan 8.150 nan 0.000 0.479 20 H N -1.056 117.741 119.070 -0.455 0.000 2.548 20 H HA 0.355 4.911 4.556 0.000 0.000 0.265 20 H C 2.189 177.020 175.328 -0.829 0.000 0.969 20 H CA 0.481 56.094 56.048 -0.725 0.000 1.155 20 H CB 0.053 29.160 29.762 -1.093 0.000 1.394 20 H HN 0.499 nan 8.280 nan 0.000 0.570 21 A N 0.685 123.220 122.820 -0.476 0.000 1.901 21 A HA -0.347 3.973 4.320 0.000 0.000 0.227 21 A C 2.743 180.227 177.584 -0.167 0.000 1.551 21 A CA 2.412 54.265 52.037 -0.307 0.000 0.769 21 A CB -1.474 17.434 19.000 -0.154 0.000 0.845 21 A HN 0.539 nan 8.150 nan 0.000 0.481 22 G N -1.292 107.434 108.800 -0.123 0.000 2.475 22 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 22 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 22 G C 1.454 176.309 174.900 -0.075 0.000 1.125 22 G CA 1.356 46.419 45.100 -0.062 0.000 0.755 22 G HN 0.789 nan 8.290 nan 0.000 0.565 23 E N -0.514 119.579 120.200 -0.178 0.000 2.077 23 E HA -0.144 4.206 4.350 0.000 0.000 0.193 23 E C 2.068 178.703 176.600 0.059 0.000 0.989 23 E CA 0.838 57.172 56.400 -0.110 0.000 0.800 23 E CB -0.245 29.328 29.700 -0.213 0.000 0.746 23 E HN 0.742 nan 8.360 nan 0.000 0.452 24 Y N -0.393 119.876 120.300 -0.051 0.000 2.153 24 Y HA -0.058 4.492 4.550 -0.000 0.000 0.289 24 Y C 2.618 178.525 175.900 0.013 0.000 1.127 24 Y CA 0.128 58.204 58.100 -0.039 0.000 1.131 24 Y CB -0.462 37.947 38.460 -0.085 0.000 0.995 24 Y HN 0.202 nan 8.280 nan 0.000 0.505 25 G N 0.448 109.361 108.800 0.189 0.000 2.503 25 G HA2 -0.353 3.607 3.960 0.000 0.000 0.221 25 G HA3 -0.353 3.607 3.960 0.000 0.000 0.221 25 G C 1.805 176.734 174.900 0.048 0.000 1.131 25 G CA 1.188 46.356 45.100 0.114 0.000 0.756 25 G HN 0.472 nan 8.290 nan 0.000 0.572 26 A N 0.565 123.415 122.820 0.050 0.000 1.930 26 A HA -0.001 4.319 4.320 0.000 0.000 0.217 26 A C 2.172 179.776 177.584 0.033 0.000 1.175 26 A CA 1.988 54.044 52.037 0.033 0.000 0.627 26 A CB -0.414 18.608 19.000 0.037 0.000 0.815 26 A HN 0.534 nan 8.150 nan 0.000 0.443 27 E N 0.041 120.285 120.200 0.073 0.000 2.072 27 E HA -0.092 4.258 4.350 0.000 0.000 0.191 27 E C 2.093 178.694 176.600 0.001 0.000 0.985 27 E CA 1.034 57.471 56.400 0.062 0.000 0.801 27 E CB -0.297 29.480 29.700 0.130 0.000 0.750 27 E HN 0.495 nan 8.360 nan 0.000 0.452 28 A N 1.334 124.158 122.820 0.008 0.000 1.908 28 A HA -0.177 4.143 4.320 0.000 0.000 0.218 28 A C 2.241 179.751 177.584 -0.123 0.000 1.181 28 A CA 1.387 53.401 52.037 -0.037 0.000 0.627 28 A CB -0.766 18.234 19.000 -0.000 0.000 0.818 28 A HN 0.343 nan 8.150 nan 0.000 0.445 29 L N -0.963 120.162 121.223 -0.164 0.000 2.017 29 L HA -0.232 4.108 4.340 0.000 0.000 0.208 29 L C 2.715 179.304 176.870 -0.469 0.000 1.073 29 L CA 1.988 56.594 54.840 -0.390 0.000 0.745 29 L CB -0.551 41.353 42.059 -0.258 0.000 0.894 29 L HN 0.627 nan 8.230 nan 0.000 0.432 30 E N 0.341 120.439 120.200 -0.171 0.000 2.118 30 E HA -0.247 4.103 4.350 0.000 0.000 0.195 30 E C 2.315 178.866 176.600 -0.082 0.000 0.992 30 E CA 1.138 57.504 56.400 -0.056 0.000 0.804 30 E CB 0.100 29.806 29.700 0.010 0.000 0.741 30 E HN 0.358 nan 8.360 nan 0.000 0.458 31 R N -0.155 120.283 120.500 -0.104 0.000 2.092 31 R HA -0.090 4.250 4.340 0.000 0.000 0.231 31 R C 2.490 178.731 176.300 -0.097 0.000 1.119 31 R CA 1.605 57.649 56.100 -0.094 0.000 0.970 31 R CB -0.260 29.989 30.300 -0.086 0.000 0.864 31 R HN 0.343 nan 8.270 nan 0.000 0.440 32 M N -0.137 119.393 119.600 -0.117 0.000 2.123 32 M HA -0.085 4.395 4.480 0.000 0.000 0.263 32 M C 1.149 177.483 176.300 0.057 0.000 1.069 32 M CA 1.641 56.939 55.300 -0.003 0.000 1.133 32 M CB 0.087 32.641 32.600 -0.076 0.000 1.356 32 M HN -0.000 nan 8.290 nan 0.000 0.415 33 F N 0.726 120.729 119.950 0.088 0.000 2.333 33 F HA -0.099 4.428 4.527 0.000 0.000 0.300 33 F C 1.957 177.776 175.800 0.032 0.000 1.083 33 F CA 1.004 59.053 58.000 0.081 0.000 1.395 33 F CB -0.930 38.095 39.000 0.042 0.000 1.056 33 F HN 0.181 nan 8.300 nan 0.000 0.529 34 L N -1.817 119.478 121.223 0.121 0.000 2.307 34 L HA -0.028 4.312 4.340 0.000 0.000 0.211 34 L C 2.051 178.867 176.870 -0.091 0.000 1.099 34 L CA 0.693 55.545 54.840 0.020 0.000 0.816 34 L CB -0.394 41.652 42.059 -0.021 0.000 0.952 34 L HN -0.047 nan 8.230 nan 0.000 0.455 35 S N -0.945 114.612 115.700 -0.238 0.000 2.492 35 S HA 0.191 4.661 4.470 0.000 0.000 0.218 35 S C 0.280 174.401 174.600 -0.800 0.000 1.016 35 S CA 0.173 58.015 58.200 -0.597 0.000 0.916 35 S CB 0.254 62.901 63.200 -0.922 0.000 0.791 35 S HN 0.183 nan 8.310 nan 0.000 0.513 36 F N 0.836 120.844 119.950 0.096 0.000 2.809 36 F HA 0.371 4.898 4.527 0.000 0.000 0.369 36 F C -2.316 173.578 175.800 0.157 0.000 1.225 36 F CA -2.073 55.992 58.000 0.108 0.000 1.201 36 F CB 1.339 40.398 39.000 0.098 0.000 1.527 36 F HN -0.095 nan 8.300 nan 0.000 0.565 37 P HA -0.257 nan 4.420 nan 0.000 0.218 37 P C 1.883 179.319 177.300 0.228 0.000 1.154 37 P CA 2.422 65.642 63.100 0.201 0.000 0.872 37 P CB -0.061 31.716 31.700 0.128 0.000 0.790 38 T N -3.765 110.925 114.554 0.227 0.000 2.849 38 T HA -0.194 4.156 4.350 0.000 0.000 0.270 38 T C 1.632 176.504 174.700 0.288 0.000 1.066 38 T CA 1.962 64.185 62.100 0.205 0.000 1.130 38 T CB -1.887 67.087 68.868 0.176 0.000 0.864 38 T HN 0.263 nan 8.240 nan 0.000 0.481 39 T N -0.733 114.053 114.554 0.387 0.000 3.113 39 T HA 0.128 4.478 4.350 0.000 0.000 0.263 39 T C 1.671 176.762 174.700 0.652 0.000 1.143 39 T CA 0.433 62.850 62.100 0.527 0.000 1.090 39 T CB -0.396 68.771 68.868 0.498 0.000 0.922 39 T HN 0.468 nan 8.240 nan 0.000 0.521 40 K N 1.142 121.797 120.400 0.426 0.000 2.305 40 K HA -0.012 4.308 4.320 0.000 0.000 0.199 40 K C 2.681 179.392 176.600 0.186 0.000 1.047 40 K CA 1.283 57.713 56.287 0.238 0.000 0.976 40 K CB -0.306 32.229 32.500 0.059 0.000 0.765 40 K HN 0.638 nan 8.250 nan 0.000 0.474 41 T N -0.885 113.738 114.554 0.114 0.000 2.721 41 T HA -0.236 4.114 4.350 0.000 0.000 0.268 41 T C 1.692 176.273 174.700 -0.197 0.000 1.038 41 T CA 1.243 63.297 62.100 -0.076 0.000 1.145 41 T CB -0.599 68.154 68.868 -0.191 0.000 0.858 41 T HN 0.197 nan 8.240 nan 0.000 0.459 42 Y N 0.750 120.986 120.300 -0.107 0.000 2.571 42 Y HA 0.280 4.830 4.550 0.000 0.000 0.294 42 Y C 0.583 176.063 175.900 -0.699 0.000 1.141 42 Y CA -0.097 57.762 58.100 -0.402 0.000 1.308 42 Y CB -0.278 37.858 38.460 -0.541 0.000 1.002 42 Y HN 0.268 nan 8.280 nan 0.000 0.551 43 F N 0.461 120.390 119.950 -0.035 0.000 2.542 43 F HA 0.328 4.855 4.527 0.000 0.000 0.323 43 F C -1.715 173.988 175.800 -0.160 0.000 1.411 43 F CA -2.474 55.375 58.000 -0.252 0.000 1.124 43 F CB 0.517 39.271 39.000 -0.410 0.000 1.331 43 F HN -0.131 nan 8.300 nan 0.000 0.560 44 P HA -0.204 nan 4.420 nan 0.000 0.221 44 P C 1.225 178.611 177.300 0.143 0.000 1.150 44 P CA 1.790 64.945 63.100 0.092 0.000 0.800 44 P CB 0.016 31.749 31.700 0.055 0.000 0.787 45 H N -1.558 117.535 119.070 0.038 0.000 2.370 45 H HA 0.132 4.688 4.556 0.000 0.000 0.304 45 H C 1.321 176.785 175.328 0.226 0.000 1.055 45 H CA -0.422 55.683 56.048 0.095 0.000 1.373 45 H CB -1.587 28.216 29.762 0.068 0.000 1.423 45 H HN 0.061 nan 8.280 nan 0.000 0.533 46 F N 2.067 121.673 119.950 -0.573 0.000 2.684 46 F HA -0.140 4.387 4.527 0.000 0.000 0.334 46 F C 1.262 176.962 175.800 -0.166 0.000 1.170 46 F CA 0.297 58.091 58.000 -0.344 0.000 1.376 46 F CB 0.456 39.242 39.000 -0.358 0.000 1.056 46 F HN 0.215 nan 8.300 nan 0.000 0.632 47 D N 3.992 124.364 120.400 -0.047 0.000 2.518 47 D HA 0.204 4.844 4.640 0.000 0.000 0.230 47 D C -0.667 175.576 176.300 -0.095 0.000 1.138 47 D CA -0.221 53.738 54.000 -0.069 0.000 0.964 47 D CB 0.076 40.821 40.800 -0.091 0.000 1.011 47 D HN 0.292 nan 8.370 nan 0.000 0.517 48 L N 2.839 124.016 121.223 -0.077 0.000 2.361 48 L HA 0.202 4.542 4.340 0.000 0.000 0.278 48 L C 0.622 177.481 176.870 -0.020 0.000 1.113 48 L CA 0.057 54.843 54.840 -0.090 0.000 0.849 48 L CB 0.635 42.596 42.059 -0.164 0.000 1.155 48 L HN 0.377 nan 8.230 nan 0.000 0.452 49 S N 0.553 116.266 115.700 0.022 0.000 2.688 49 S HA 0.114 4.584 4.470 0.000 0.000 0.266 49 S C -0.952 173.719 174.600 0.118 0.000 1.061 49 S CA -1.079 57.155 58.200 0.058 0.000 0.844 49 S CB 0.575 63.796 63.200 0.035 0.000 1.103 49 S HN 0.710 nan 8.310 nan 0.000 0.471 50 H N 0.489 119.564 119.070 0.008 0.000 3.046 50 H HA 0.386 4.942 4.556 0.000 0.000 0.303 50 H C 1.453 176.781 175.328 0.000 0.000 1.002 50 H CA 1.036 57.089 56.048 0.009 0.000 1.460 50 H CB -0.287 29.478 29.762 0.005 0.000 1.493 50 H HN 1.798 nan 8.280 nan 0.000 0.559 51 G N 4.174 113.131 108.800 0.261 0.000 2.350 51 G HA2 -0.309 3.651 3.960 0.000 0.000 0.298 51 G HA3 -0.309 3.651 3.960 0.000 0.000 0.298 51 G C 0.191 175.094 174.900 0.005 0.000 1.037 51 G CA 0.598 45.740 45.100 0.069 0.000 1.074 51 G HN 0.717 nan 8.290 nan 0.000 0.511 52 S N -0.186 115.522 115.700 0.014 0.000 2.498 52 S HA 0.535 5.005 4.470 0.000 0.000 0.281 52 S C 1.889 176.441 174.600 -0.079 0.000 1.265 52 S CA 0.684 58.856 58.200 -0.047 0.000 1.071 52 S CB 0.755 63.911 63.200 -0.073 0.000 0.894 52 S HN 1.726 nan 8.310 nan 0.000 0.491 53 A N 4.705 127.471 122.820 -0.090 0.000 2.076 53 A HA -0.132 4.188 4.320 0.000 0.000 0.220 53 A C 2.055 179.558 177.584 -0.135 0.000 1.160 53 A CA 1.556 53.540 52.037 -0.088 0.000 0.653 53 A CB -0.364 18.592 19.000 -0.074 0.000 0.801 53 A HN 0.951 nan 8.150 nan 0.000 0.455 54 Q N -1.033 118.623 119.800 -0.240 0.000 2.165 54 Q HA 0.014 4.354 4.340 0.000 0.000 0.197 54 Q C 2.068 177.825 176.000 -0.406 0.000 0.952 54 Q CA 1.020 56.549 55.803 -0.456 0.000 0.848 54 Q CB -0.215 28.007 28.738 -0.861 0.000 0.931 54 Q HN 0.446 nan 8.270 nan 0.000 0.470 55 V N 2.075 121.835 119.914 -0.257 0.000 2.287 55 V HA -0.287 3.833 4.120 0.000 0.000 0.248 55 V C 1.986 178.089 176.094 0.015 0.000 1.053 55 V CA 1.896 64.171 62.300 -0.040 0.000 1.027 55 V CB -0.513 31.340 31.823 0.050 0.000 0.646 55 V HN 0.305 nan 8.190 nan 0.000 0.447 56 K N 0.163 120.554 120.400 -0.016 0.000 2.286 56 K HA -0.157 4.163 4.320 0.000 0.000 0.203 56 K C 2.063 178.672 176.600 0.015 0.000 1.045 56 K CA 1.361 57.648 56.287 0.001 0.000 0.935 56 K CB -0.459 32.032 32.500 -0.015 0.000 0.737 56 K HN 0.615 nan 8.250 nan 0.000 0.460 57 G N 0.086 108.897 108.800 0.018 0.000 2.447 57 G HA2 -0.231 3.729 3.960 0.000 0.000 0.211 57 G HA3 -0.231 3.729 3.960 0.000 0.000 0.211 57 G C 1.241 176.242 174.900 0.167 0.000 1.184 57 G CA 0.423 45.564 45.100 0.069 0.000 0.813 57 G HN 0.285 nan 8.290 nan 0.000 0.540 58 H N 1.183 120.332 119.070 0.130 0.000 2.489 58 H HA 0.011 4.567 4.556 0.000 0.000 0.293 58 H C 2.492 177.923 175.328 0.172 0.000 1.066 58 H CA 1.486 57.677 56.048 0.238 0.000 1.305 58 H CB -0.480 29.534 29.762 0.419 0.000 1.386 58 H HN 0.249 nan 8.280 nan 0.000 0.551 59 G N 0.370 109.186 108.800 0.027 0.000 2.421 59 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 59 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 59 G C 1.687 176.582 174.900 -0.007 0.000 1.171 59 G CA 0.689 45.764 45.100 -0.040 0.000 0.775 59 G HN 0.397 nan 8.290 nan 0.000 0.543 60 K N 0.577 120.996 120.400 0.032 0.000 2.044 60 K HA -0.107 4.213 4.320 0.000 0.000 0.210 60 K C 2.538 179.181 176.600 0.071 0.000 1.049 60 K CA 1.469 57.784 56.287 0.047 0.000 0.927 60 K CB -0.189 32.340 32.500 0.048 0.000 0.713 60 K HN 0.200 nan 8.250 nan 0.000 0.443 61 K N 0.520 120.974 120.400 0.090 0.000 2.160 61 K HA -0.155 4.165 4.320 0.000 0.000 0.206 61 K C 2.040 178.698 176.600 0.096 0.000 1.047 61 K CA 1.403 57.762 56.287 0.121 0.000 0.930 61 K CB -0.109 32.515 32.500 0.206 0.000 0.720 61 K HN -0.005 nan 8.250 nan 0.000 0.450 62 V N 0.867 120.798 119.914 0.029 0.000 2.331 62 V HA -0.146 3.974 4.120 0.000 0.000 0.242 62 V C 2.337 178.496 176.094 0.108 0.000 1.034 62 V CA 1.716 64.038 62.300 0.036 0.000 1.027 62 V CB -0.624 31.168 31.823 -0.051 0.000 0.667 62 V HN 0.317 nan 8.190 nan 0.000 0.457 63 A N 0.651 123.556 122.820 0.141 0.000 1.884 63 A HA -0.310 4.010 4.320 0.000 0.000 0.219 63 A C 1.965 179.731 177.584 0.304 0.000 1.197 63 A CA 2.395 54.595 52.037 0.272 0.000 0.637 63 A CB -0.777 18.335 19.000 0.186 0.000 0.827 63 A HN 0.594 nan 8.150 nan 0.000 0.450 64 D N 0.018 120.534 120.400 0.194 0.000 2.117 64 D HA -0.035 4.605 4.640 0.000 0.000 0.198 64 D C 2.228 178.629 176.300 0.167 0.000 0.982 64 D CA 1.443 55.552 54.000 0.181 0.000 0.828 64 D CB -0.635 40.242 40.800 0.128 0.000 0.967 64 D HN 0.458 nan 8.370 nan 0.000 0.464 65 A N 1.012 123.914 122.820 0.138 0.000 1.948 65 A HA -0.156 4.164 4.320 0.000 0.000 0.220 65 A C 2.400 180.033 177.584 0.082 0.000 1.177 65 A CA 1.049 53.155 52.037 0.114 0.000 0.636 65 A CB -0.750 18.317 19.000 0.112 0.000 0.815 65 A HN 0.187 nan 8.150 nan 0.000 0.449 66 L N -1.267 119.995 121.223 0.065 0.000 2.068 66 L HA -0.114 4.226 4.340 0.000 0.000 0.204 66 L C 2.784 179.597 176.870 -0.094 0.000 1.076 66 L CA 1.623 56.412 54.840 -0.085 0.000 0.753 66 L CB -0.965 40.956 42.059 -0.230 0.000 0.910 66 L HN 0.333 nan 8.230 nan 0.000 0.439 67 T N -0.348 114.353 114.554 0.245 0.000 2.721 67 T HA -0.270 4.080 4.350 0.000 0.000 0.268 67 T C 1.611 176.440 174.700 0.216 0.000 1.038 67 T CA 2.130 64.550 62.100 0.534 0.000 1.145 67 T CB -0.407 68.750 68.868 0.481 0.000 0.858 67 T HN 0.309 nan 8.240 nan 0.000 0.459 68 N N 0.878 119.663 118.700 0.143 0.000 2.171 68 N HA 0.052 4.792 4.740 0.000 0.000 0.184 68 N C 1.951 177.520 175.510 0.098 0.000 1.021 68 N CA 1.166 54.287 53.050 0.118 0.000 0.854 68 N CB -0.401 38.196 38.487 0.184 0.000 0.994 68 N HN 0.340 nan 8.380 nan 0.000 0.426 69 A N 0.071 122.951 122.820 0.100 0.000 1.902 69 A HA -0.073 4.247 4.320 0.000 0.000 0.217 69 A C 2.281 179.929 177.584 0.107 0.000 1.181 69 A CA 1.587 53.703 52.037 0.132 0.000 0.623 69 A CB -0.943 18.110 19.000 0.089 0.000 0.818 69 A HN 0.177 nan 8.150 nan 0.000 0.443 70 V N -0.113 119.794 119.914 -0.012 0.000 2.469 70 V HA -0.269 3.851 4.120 0.000 0.000 0.251 70 V C 2.924 178.956 176.094 -0.104 0.000 1.064 70 V CA 1.889 64.097 62.300 -0.152 0.000 1.066 70 V CB -1.261 30.366 31.823 -0.327 0.000 0.667 70 V HN 0.612 nan 8.190 nan 0.000 0.461 71 A N -1.237 121.494 122.820 -0.149 0.000 2.014 71 A HA -0.131 4.189 4.320 0.000 0.000 0.218 71 A C 1.706 179.054 177.584 -0.394 0.000 1.163 71 A CA 1.140 52.998 52.037 -0.298 0.000 0.652 71 A CB -0.415 18.317 19.000 -0.447 0.000 0.808 71 A HN 0.693 nan 8.150 nan 0.000 0.449 72 H N -1.111 117.988 119.070 0.047 0.000 2.469 72 H HA 0.171 4.727 4.556 -0.000 0.000 0.286 72 H C 1.459 176.817 175.328 0.050 0.000 1.106 72 H CA 0.300 56.374 56.048 0.043 0.000 1.055 72 H CB -0.102 29.684 29.762 0.041 0.000 1.618 72 H HN 0.234 nan 8.280 nan 0.000 0.559 73 V N 0.785 120.760 119.914 0.102 0.000 2.909 73 V HA -0.231 3.889 4.120 0.000 0.000 0.265 73 V C 1.271 177.420 176.094 0.092 0.000 1.128 73 V CA 2.020 64.386 62.300 0.110 0.000 1.149 73 V CB 0.004 31.846 31.823 0.032 0.000 0.725 73 V HN 0.390 nan 8.190 nan 0.000 0.511 74 D N -0.825 119.626 120.400 0.085 0.000 2.240 74 D HA 0.058 4.698 4.640 0.000 0.000 0.206 74 D C 0.573 176.912 176.300 0.065 0.000 0.963 74 D CA 0.686 54.725 54.000 0.065 0.000 0.863 74 D CB 0.252 41.087 40.800 0.058 0.000 0.973 74 D HN 0.478 nan 8.370 nan 0.000 0.501 75 D N 0.052 120.505 120.400 0.088 0.000 2.364 75 D HA 0.192 4.832 4.640 0.000 0.000 0.251 75 D C 0.919 177.257 176.300 0.064 0.000 1.282 75 D CA -0.059 53.975 54.000 0.057 0.000 0.927 75 D CB 1.113 41.933 40.800 0.034 0.000 1.267 75 D HN -0.092 nan 8.370 nan 0.000 0.531 76 M N 0.631 120.265 119.600 0.055 0.000 2.287 76 M HA 0.048 4.528 4.480 0.000 0.000 0.266 76 M C -0.933 175.368 176.300 0.003 0.000 1.079 76 M CA 0.789 56.117 55.300 0.046 0.000 1.146 76 M CB -0.881 31.736 32.600 0.028 0.000 1.374 76 M HN 0.094 nan 8.290 nan 0.000 0.435 77 P HA -0.185 nan 4.420 nan 0.000 0.215 77 P C 0.677 177.966 177.300 -0.019 0.000 1.163 77 P CA 1.437 64.525 63.100 -0.021 0.000 0.894 77 P CB -0.455 31.234 31.700 -0.018 0.000 0.791 78 N N -0.762 117.923 118.700 -0.026 0.000 2.457 78 N HA -0.016 4.724 4.740 0.000 0.000 0.180 78 N C 1.498 176.968 175.510 -0.065 0.000 1.050 78 N CA 1.213 54.239 53.050 -0.039 0.000 0.906 78 N CB -0.724 37.735 38.487 -0.046 0.000 0.968 78 N HN 0.092 nan 8.380 nan 0.000 0.445 79 A N 1.166 123.943 122.820 -0.073 0.000 1.935 79 A HA 0.199 4.519 4.320 0.000 0.000 0.214 79 A C 2.178 179.760 177.584 -0.002 0.000 1.178 79 A CA 0.379 52.361 52.037 -0.091 0.000 0.640 79 A CB -0.313 18.664 19.000 -0.039 0.000 0.825 79 A HN 0.202 nan 8.150 nan 0.000 0.447 80 L N -0.641 120.587 121.223 0.009 0.000 2.607 80 L HA 0.053 4.393 4.340 0.000 0.000 0.228 80 L C 2.445 179.330 176.870 0.025 0.000 1.123 80 L CA 0.623 55.476 54.840 0.022 0.000 0.890 80 L CB 0.010 42.066 42.059 -0.005 0.000 1.103 80 L HN 0.464 nan 8.230 nan 0.000 0.468 81 S N 1.046 116.754 115.700 0.012 0.000 2.381 81 S HA -0.342 4.128 4.470 0.000 0.000 0.230 81 S C 2.196 176.824 174.600 0.046 0.000 1.052 81 S CA 1.908 60.121 58.200 0.022 0.000 1.068 81 S CB -0.029 63.177 63.200 0.010 0.000 0.918 81 S HN 0.492 nan 8.310 nan 0.000 0.448 82 A N 2.293 125.141 122.820 0.046 0.000 1.849 82 A HA -0.062 4.258 4.320 0.000 0.000 0.217 82 A C 2.319 179.955 177.584 0.087 0.000 1.202 82 A CA 1.917 53.990 52.037 0.061 0.000 0.629 82 A CB -1.188 17.845 19.000 0.056 0.000 0.834 82 A HN 0.945 nan 8.150 nan 0.000 0.447 83 L N -2.093 119.194 121.223 0.106 0.000 2.622 83 L HA 0.095 4.435 4.340 0.000 0.000 0.233 83 L C 2.093 179.087 176.870 0.206 0.000 1.156 83 L CA 1.382 56.319 54.840 0.162 0.000 0.866 83 L CB -0.502 41.675 42.059 0.197 0.000 0.980 83 L HN 0.343 nan 8.230 nan 0.000 0.448 84 S N 1.229 117.005 115.700 0.127 0.000 2.345 84 S HA -0.189 4.281 4.470 0.000 0.000 0.220 84 S C 1.509 176.175 174.600 0.111 0.000 1.031 84 S CA 1.817 60.077 58.200 0.101 0.000 0.996 84 S CB -0.241 62.985 63.200 0.043 0.000 0.882 84 S HN 0.609 nan 8.310 nan 0.000 0.445 85 D N 1.391 121.847 120.400 0.093 0.000 2.144 85 D HA -0.069 4.571 4.640 0.000 0.000 0.199 85 D C 1.889 178.226 176.300 0.061 0.000 0.984 85 D CA 0.690 54.737 54.000 0.079 0.000 0.834 85 D CB -0.693 40.248 40.800 0.235 0.000 0.955 85 D HN 0.331 nan 8.370 nan 0.000 0.465 86 L N 0.836 122.113 121.223 0.090 0.000 1.997 86 L HA -0.249 4.091 4.340 0.000 0.000 0.216 86 L C 1.830 178.663 176.870 -0.061 0.000 1.074 86 L CA 2.065 56.909 54.840 0.008 0.000 0.763 86 L CB -0.939 41.100 42.059 -0.034 0.000 0.890 86 L HN 0.110 nan 8.230 nan 0.000 0.434 87 H N -1.060 118.056 119.070 0.077 0.000 2.436 87 H HA 0.201 4.757 4.556 0.000 0.000 0.294 87 H C 2.062 177.352 175.328 -0.063 0.000 1.048 87 H CA 1.017 57.137 56.048 0.120 0.000 1.353 87 H CB -0.316 29.656 29.762 0.350 0.000 1.414 87 H HN 0.493 nan 8.280 nan 0.000 0.536 88 A N 1.027 123.789 122.820 -0.097 0.000 1.845 88 A HA -0.183 4.137 4.320 0.000 0.000 0.215 88 A C 1.721 178.905 177.584 -0.665 0.000 1.195 88 A CA 1.750 53.359 52.037 -0.713 0.000 0.616 88 A CB -0.433 18.193 19.000 -0.624 0.000 0.832 88 A HN 0.429 nan 8.150 nan 0.000 0.443 89 H N -0.909 118.069 119.070 -0.153 0.000 2.284 89 H HA 0.018 4.574 4.556 0.000 0.000 0.314 89 H C 2.114 177.381 175.328 -0.101 0.000 1.058 89 H CA 1.668 57.644 56.048 -0.120 0.000 1.394 89 H CB -0.681 29.040 29.762 -0.069 0.000 1.431 89 H HN 0.443 nan 8.280 nan 0.000 0.537 90 K N 1.600 122.029 120.400 0.048 0.000 1.973 90 K HA -0.043 4.277 4.320 0.000 0.000 0.212 90 K C 2.399 178.971 176.600 -0.048 0.000 1.047 90 K CA 1.193 57.474 56.287 -0.010 0.000 0.937 90 K CB -0.768 31.721 32.500 -0.019 0.000 0.721 90 K HN 0.153 nan 8.250 nan 0.000 0.440 91 L N 0.204 121.387 121.223 -0.066 0.000 2.044 91 L HA 0.044 4.384 4.340 0.000 0.000 0.205 91 L C 0.348 177.235 176.870 0.028 0.000 1.075 91 L CA 0.776 55.589 54.840 -0.045 0.000 0.747 91 L CB -0.318 41.685 42.059 -0.093 0.000 0.903 91 L HN 0.284 nan 8.230 nan 0.000 0.435 92 R N 0.078 120.575 120.500 -0.004 0.000 2.873 92 R HA -0.116 4.224 4.340 0.000 0.000 0.281 92 R C -1.222 175.218 176.300 0.234 0.000 0.933 92 R CA -0.183 55.911 56.100 -0.010 0.000 0.712 92 R CB -1.879 28.407 30.300 -0.023 0.000 1.780 92 R HN 0.080 nan 8.270 nan 0.000 0.488 93 V N 2.129 122.242 119.914 0.332 0.000 2.370 93 V HA 0.107 4.227 4.120 0.000 0.000 0.279 93 V C 0.928 177.264 176.094 0.404 0.000 1.029 93 V CA -0.575 61.867 62.300 0.237 0.000 0.870 93 V CB 1.628 33.387 31.823 -0.107 0.000 0.984 93 V HN 0.352 nan 8.190 nan 0.000 0.451 94 D N 6.514 127.142 120.400 0.379 0.000 2.531 94 D HA 0.008 4.649 4.640 0.000 0.000 0.239 94 D C -1.464 174.977 176.300 0.236 0.000 1.144 94 D CA -0.903 53.282 54.000 0.308 0.000 0.869 94 D CB 1.877 42.831 40.800 0.256 0.000 1.160 94 D HN 0.266 nan 8.370 nan 0.000 0.484 95 P HA -0.222 nan 4.420 nan 0.000 0.218 95 P C 1.590 178.978 177.300 0.146 0.000 1.154 95 P CA 0.546 63.697 63.100 0.084 0.000 0.872 95 P CB 0.159 31.784 31.700 -0.125 0.000 0.790 96 V N 0.206 120.162 119.914 0.070 0.000 2.439 96 V HA -0.311 3.810 4.120 0.000 0.000 0.253 96 V C 1.857 177.946 176.094 -0.008 0.000 1.074 96 V CA 2.142 64.456 62.300 0.022 0.000 1.076 96 V CB -1.110 30.720 31.823 0.013 0.000 0.664 96 V HN 0.165 nan 8.190 nan 0.000 0.461 97 N N -0.519 118.170 118.700 -0.018 0.000 2.364 97 N HA -0.125 4.615 4.740 0.000 0.000 0.183 97 N C 1.577 176.943 175.510 -0.240 0.000 1.022 97 N CA 1.720 54.678 53.050 -0.154 0.000 0.883 97 N CB -0.351 37.967 38.487 -0.282 0.000 0.965 97 N HN 0.606 nan 8.380 nan 0.000 0.438 98 F N 1.918 121.784 119.950 -0.140 0.000 2.325 98 F HA -0.066 4.462 4.527 0.000 0.000 0.299 98 F C 2.399 178.127 175.800 -0.120 0.000 1.090 98 F CA 0.751 58.665 58.000 -0.144 0.000 1.392 98 F CB -0.039 38.847 39.000 -0.190 0.000 1.053 98 F HN 0.105 nan 8.300 nan 0.000 0.521 99 K N 0.831 121.251 120.400 0.034 0.000 2.103 99 K HA -0.083 4.237 4.320 0.000 0.000 0.204 99 K C 1.749 178.313 176.600 -0.060 0.000 1.052 99 K CA 1.363 57.640 56.287 -0.016 0.000 0.945 99 K CB -0.663 31.808 32.500 -0.049 0.000 0.722 99 K HN 0.294 nan 8.250 nan 0.000 0.443 100 L N 0.760 121.877 121.223 -0.175 0.000 2.141 100 L HA -0.113 4.227 4.340 0.000 0.000 0.209 100 L C 2.541 179.403 176.870 -0.014 0.000 1.094 100 L CA 0.428 55.091 54.840 -0.296 0.000 0.763 100 L CB -0.502 41.217 42.059 -0.566 0.000 0.908 100 L HN 0.199 nan 8.230 nan 0.000 0.437 101 L N -0.618 120.585 121.223 -0.034 0.000 2.095 101 L HA -0.074 4.266 4.340 0.000 0.000 0.204 101 L C 2.599 179.489 176.870 0.034 0.000 1.080 101 L CA 1.561 56.395 54.840 -0.010 0.000 0.759 101 L CB -0.392 41.618 42.059 -0.081 0.000 0.914 101 L HN 0.023 nan 8.230 nan 0.000 0.439 102 S N -1.028 114.698 115.700 0.044 0.000 2.383 102 S HA -0.271 4.199 4.470 0.000 0.000 0.229 102 S C 1.989 176.655 174.600 0.109 0.000 1.030 102 S CA 1.443 59.682 58.200 0.064 0.000 1.002 102 S CB -0.713 62.520 63.200 0.055 0.000 0.829 102 S HN 0.672 nan 8.310 nan 0.000 0.467 103 H N 0.008 119.109 119.070 0.052 0.000 2.389 103 H HA -0.047 4.509 4.556 0.000 0.000 0.299 103 H C 1.855 177.234 175.328 0.086 0.000 1.081 103 H CA 1.546 57.647 56.048 0.088 0.000 1.345 103 H CB -0.326 29.499 29.762 0.106 0.000 1.393 103 H HN 0.394 nan 8.280 nan 0.000 0.520 104 C N 0.719 120.027 119.300 0.012 0.000 2.448 104 C HA -0.035 4.425 4.460 0.000 0.000 0.280 104 C C 2.758 177.692 174.990 -0.093 0.000 1.398 104 C CA -0.153 58.821 59.018 -0.073 0.000 1.774 104 C CB -0.928 26.843 27.740 0.052 0.000 1.888 104 C HN 0.443 nan 8.230 nan 0.000 0.519 105 L N -0.018 121.184 121.223 -0.034 0.000 1.993 105 L HA -0.001 4.339 4.340 0.000 0.000 0.206 105 L C 2.339 179.188 176.870 -0.035 0.000 1.074 105 L CA 1.662 56.507 54.840 0.009 0.000 0.746 105 L CB -1.421 40.676 42.059 0.063 0.000 0.896 105 L HN 0.114 nan 8.230 nan 0.000 0.435 106 L N -0.945 120.261 121.223 -0.029 0.000 2.021 106 L HA -0.249 4.091 4.340 0.000 0.000 0.215 106 L C 2.605 179.280 176.870 -0.325 0.000 1.074 106 L CA 1.440 56.238 54.840 -0.069 0.000 0.760 106 L CB -1.133 40.964 42.059 0.063 0.000 0.889 106 L HN 0.050 nan 8.230 nan 0.000 0.433 107 V N -0.941 118.764 119.914 -0.348 0.000 2.255 107 V HA -0.365 3.755 4.120 0.000 0.000 0.247 107 V C 2.436 178.324 176.094 -0.342 0.000 1.051 107 V CA 2.330 64.395 62.300 -0.391 0.000 1.018 107 V CB -0.889 30.706 31.823 -0.379 0.000 0.641 107 V HN 0.524 nan 8.190 nan 0.000 0.445 108 T N 0.047 114.462 114.554 -0.232 0.000 2.720 108 T HA -0.183 4.167 4.350 0.000 0.000 0.268 108 T C 1.810 176.384 174.700 -0.210 0.000 1.037 108 T CA 1.461 63.461 62.100 -0.167 0.000 1.144 108 T CB -0.353 68.483 68.868 -0.054 0.000 0.864 108 T HN 0.194 nan 8.240 nan 0.000 0.444 109 L N 0.685 121.779 121.223 -0.214 0.000 2.362 109 L HA 0.168 4.508 4.340 0.000 0.000 0.219 109 L C 2.427 179.064 176.870 -0.389 0.000 1.134 109 L CA 0.928 55.647 54.840 -0.201 0.000 0.807 109 L CB -0.717 41.333 42.059 -0.014 0.000 0.927 109 L HN 0.247 nan 8.230 nan 0.000 0.447 110 A N -1.420 120.990 122.820 -0.684 0.000 1.984 110 A HA 0.225 4.545 4.320 0.000 0.000 0.214 110 A C 2.195 179.494 177.584 -0.475 0.000 1.173 110 A CA 0.793 52.270 52.037 -0.934 0.000 0.673 110 A CB -0.500 17.682 19.000 -1.364 0.000 0.830 110 A HN 0.303 nan 8.150 nan 0.000 0.453 111 A N -1.852 120.710 122.820 -0.430 0.000 2.238 111 A HA 0.106 4.426 4.320 0.000 0.000 0.208 111 A C 1.470 178.741 177.584 -0.521 0.000 1.177 111 A CA 0.731 52.518 52.037 -0.417 0.000 0.804 111 A CB -0.503 18.238 19.000 -0.433 0.000 0.823 111 A HN 0.586 nan 8.150 nan 0.000 0.482 112 H N -1.660 117.214 119.070 -0.327 0.000 3.457 112 H HA 0.320 4.876 4.556 0.000 0.000 0.255 112 H C -0.175 175.026 175.328 -0.212 0.000 1.082 112 H CA 0.230 56.080 56.048 -0.330 0.000 1.189 112 H CB 0.638 30.002 29.762 -0.663 0.000 1.511 112 H HN 0.324 nan 8.280 nan 0.000 0.527 113 L N 3.314 124.502 121.223 -0.059 0.000 2.839 113 L HA 0.222 4.562 4.340 0.000 0.000 0.259 113 L C -1.685 175.206 176.870 0.036 0.000 1.369 113 L CA -1.121 53.723 54.840 0.006 0.000 0.845 113 L CB 1.409 43.502 42.059 0.058 0.000 1.181 113 L HN -0.090 nan 8.230 nan 0.000 0.529 114 P HA -0.190 nan 4.420 nan 0.000 0.222 114 P C 1.110 178.436 177.300 0.044 0.000 1.142 114 P CA 1.231 64.340 63.100 0.016 0.000 0.788 114 P CB 0.523 32.213 31.700 -0.018 0.000 0.767 115 A N -0.817 122.027 122.820 0.039 0.000 2.252 115 A HA 0.094 4.414 4.320 0.000 0.000 0.213 115 A C 1.679 179.291 177.584 0.047 0.000 1.188 115 A CA 0.378 52.436 52.037 0.035 0.000 0.863 115 A CB -0.066 18.945 19.000 0.018 0.000 0.893 115 A HN 0.052 nan 8.150 nan 0.000 0.495 116 E N -1.557 118.687 120.200 0.074 0.000 2.413 116 E HA 0.220 4.570 4.350 0.000 0.000 0.203 116 E C -0.109 176.560 176.600 0.116 0.000 0.957 116 E CA -0.168 56.279 56.400 0.079 0.000 0.950 116 E CB -0.003 29.744 29.700 0.079 0.000 0.957 116 E HN 0.411 nan 8.360 nan 0.000 0.497 117 F N 3.248 123.196 119.950 -0.004 0.000 2.619 117 F HA 0.168 4.695 4.527 0.000 0.000 0.350 117 F C 0.343 176.151 175.800 0.012 0.000 1.259 117 F CA -0.387 57.610 58.000 -0.006 0.000 1.204 117 F CB -0.276 38.691 39.000 -0.056 0.000 1.556 117 F HN -0.179 nan 8.300 nan 0.000 0.650 118 T N 1.990 116.434 114.554 -0.183 0.000 2.936 118 T HA 0.409 4.759 4.350 0.000 0.000 0.282 118 T C -1.795 172.784 174.700 -0.202 0.000 1.003 118 T CA -2.107 59.915 62.100 -0.130 0.000 1.005 118 T CB 1.749 70.581 68.868 -0.062 0.000 1.097 118 T HN 0.126 nan 8.240 nan 0.000 0.532 119 P HA -0.023 nan 4.420 nan 0.000 0.218 119 P C 1.300 178.529 177.300 -0.119 0.000 1.146 119 P CA 1.359 64.411 63.100 -0.079 0.000 0.813 119 P CB -0.162 31.513 31.700 -0.041 0.000 0.778 120 A N -1.075 121.684 122.820 -0.102 0.000 1.878 120 A HA -0.057 4.263 4.320 0.000 0.000 0.213 120 A C 2.249 179.779 177.584 -0.091 0.000 1.192 120 A CA 1.130 53.116 52.037 -0.086 0.000 0.619 120 A CB -1.348 17.617 19.000 -0.057 0.000 0.837 120 A HN -0.015 nan 8.150 nan 0.000 0.446 121 V N 0.045 119.895 119.914 -0.107 0.000 2.407 121 V HA -0.292 3.828 4.120 0.000 0.000 0.248 121 V C 2.407 178.437 176.094 -0.106 0.000 1.055 121 V CA 2.266 64.515 62.300 -0.085 0.000 1.049 121 V CB -1.097 30.685 31.823 -0.069 0.000 0.662 121 V HN 0.834 nan 8.190 nan 0.000 0.455 122 H N 0.483 119.269 119.070 -0.475 0.000 2.267 122 H HA -0.188 4.368 4.556 0.000 0.000 0.297 122 H C 2.248 177.471 175.328 -0.175 0.000 1.080 122 H CA 1.506 57.190 56.048 -0.608 0.000 1.278 122 H CB 0.057 29.261 29.762 -0.929 0.000 1.365 122 H HN 0.404 nan 8.280 nan 0.000 0.489 123 A N -0.022 122.690 122.820 -0.179 0.000 2.019 123 A HA -0.138 4.182 4.320 0.000 0.000 0.219 123 A C 2.518 180.080 177.584 -0.037 0.000 1.164 123 A CA 1.663 53.599 52.037 -0.168 0.000 0.644 123 A CB -0.491 18.413 19.000 -0.160 0.000 0.805 123 A HN 0.484 nan 8.150 nan 0.000 0.449 124 S N -0.400 115.297 115.700 -0.005 0.000 2.362 124 S HA 0.037 4.507 4.470 0.000 0.000 0.221 124 S C 1.772 176.442 174.600 0.118 0.000 1.032 124 S CA 1.045 59.266 58.200 0.035 0.000 0.973 124 S CB -0.347 62.855 63.200 0.004 0.000 0.849 124 S HN 0.540 nan 8.310 nan 0.000 0.465 125 L N 1.217 122.534 121.223 0.157 0.000 2.131 125 L HA -0.145 4.195 4.340 0.000 0.000 0.210 125 L C 2.237 179.276 176.870 0.280 0.000 1.092 125 L CA 1.327 56.331 54.840 0.274 0.000 0.759 125 L CB -0.569 41.680 42.059 0.315 0.000 0.903 125 L HN 0.282 nan 8.230 nan 0.000 0.435 126 D N 0.199 120.729 120.400 0.217 0.000 2.117 126 D HA -0.172 4.468 4.640 0.000 0.000 0.198 126 D C 2.196 178.556 176.300 0.099 0.000 0.982 126 D CA 1.201 55.298 54.000 0.162 0.000 0.828 126 D CB 0.204 41.079 40.800 0.125 0.000 0.967 126 D HN 0.124 nan 8.370 nan 0.000 0.464 127 K N -0.710 119.745 120.400 0.092 0.000 2.097 127 K HA -0.114 4.206 4.320 0.000 0.000 0.205 127 K C 1.985 178.642 176.600 0.094 0.000 1.050 127 K CA 0.769 57.095 56.287 0.065 0.000 0.938 127 K CB -0.279 32.254 32.500 0.055 0.000 0.718 127 K HN 0.194 nan 8.250 nan 0.000 0.442 128 F N 2.082 122.025 119.950 -0.011 0.000 2.051 128 F HA -0.156 4.371 4.527 -0.000 0.000 0.296 128 F C 1.741 177.518 175.800 -0.040 0.000 1.122 128 F CA 1.388 59.370 58.000 -0.030 0.000 1.201 128 F CB -0.485 38.495 39.000 -0.032 0.000 0.978 128 F HN -0.142 nan 8.300 nan 0.000 0.472 129 L N 0.124 121.212 121.223 -0.225 0.000 2.261 129 L HA -0.186 4.155 4.340 0.000 0.000 0.216 129 L C 2.614 179.344 176.870 -0.234 0.000 1.114 129 L CA 1.017 55.661 54.840 -0.327 0.000 0.777 129 L CB -1.162 40.854 42.059 -0.072 0.000 0.910 129 L HN 0.331 nan 8.230 nan 0.000 0.440 130 A N -1.256 121.480 122.820 -0.141 0.000 2.067 130 A HA -0.075 4.245 4.320 0.000 0.000 0.217 130 A C 2.485 179.969 177.584 -0.166 0.000 1.156 130 A CA 1.306 53.272 52.037 -0.118 0.000 0.683 130 A CB -0.205 18.757 19.000 -0.063 0.000 0.808 130 A HN 0.302 nan 8.150 nan 0.000 0.455 131 S N -0.397 115.185 115.700 -0.196 0.000 2.357 131 S HA -0.096 4.374 4.470 0.000 0.000 0.221 131 S C 1.926 176.370 174.600 -0.260 0.000 1.031 131 S CA 1.343 59.429 58.200 -0.190 0.000 0.982 131 S CB -0.318 62.800 63.200 -0.138 0.000 0.853 131 S HN 0.339 nan 8.310 nan 0.000 0.458 132 V N 1.667 121.345 119.914 -0.393 0.000 2.287 132 V HA -0.170 3.950 4.120 0.000 0.000 0.248 132 V C 2.438 178.343 176.094 -0.315 0.000 1.053 132 V CA 1.907 63.984 62.300 -0.371 0.000 1.027 132 V CB -0.955 30.576 31.823 -0.487 0.000 0.646 132 V HN 0.408 nan 8.190 nan 0.000 0.447 133 S N -0.411 115.105 115.700 -0.306 0.000 2.370 133 S HA -0.232 4.238 4.470 0.000 0.000 0.226 133 S C 2.097 176.425 174.600 -0.453 0.000 1.033 133 S CA 2.018 59.978 58.200 -0.399 0.000 1.011 133 S CB -0.487 62.565 63.200 -0.247 0.000 0.852 133 S HN 0.687 nan 8.310 nan 0.000 0.457 134 T N 1.814 116.183 114.554 -0.309 0.000 2.737 134 T HA -0.087 4.263 4.350 0.000 0.000 0.269 134 T C 1.841 176.384 174.700 -0.261 0.000 1.040 134 T CA 1.328 63.272 62.100 -0.261 0.000 1.142 134 T CB -0.324 68.439 68.868 -0.176 0.000 0.861 134 T HN 0.192 nan 8.240 nan 0.000 0.456 135 V N 1.275 121.042 119.914 -0.244 0.000 2.302 135 V HA 0.000 4.120 4.120 0.000 0.000 0.243 135 V C 2.375 178.331 176.094 -0.230 0.000 1.036 135 V CA 0.914 63.099 62.300 -0.192 0.000 1.020 135 V CB -0.480 31.259 31.823 -0.141 0.000 0.657 135 V HN 0.393 nan 8.190 nan 0.000 0.453 136 L N 0.321 121.350 121.223 -0.324 0.000 2.551 136 L HA -0.127 4.213 4.340 0.000 0.000 0.230 136 L C 1.770 178.361 176.870 -0.466 0.000 1.163 136 L CA 1.817 56.438 54.840 -0.364 0.000 0.826 136 L CB -1.297 40.447 42.059 -0.525 0.000 0.943 136 L HN 0.435 nan 8.230 nan 0.000 0.452 137 T N -2.384 111.844 114.554 -0.544 0.000 3.040 137 T HA 0.076 4.426 4.350 0.000 0.000 0.266 137 T C 1.794 176.316 174.700 -0.298 0.000 1.005 137 T CA 0.080 61.771 62.100 -0.681 0.000 0.906 137 T CB 0.627 68.951 68.868 -0.907 0.000 1.082 137 T HN 0.156 nan 8.240 nan 0.000 0.531 138 S N 2.269 117.868 115.700 -0.168 0.000 2.359 138 S HA -0.078 4.392 4.470 0.000 0.000 0.224 138 S C 1.606 176.210 174.600 0.006 0.000 1.035 138 S CA 1.147 59.301 58.200 -0.077 0.000 1.018 138 S CB -0.106 63.057 63.200 -0.061 0.000 0.876 138 S HN 0.471 nan 8.310 nan 0.000 0.448 139 K N 0.174 120.605 120.400 0.051 0.000 2.520 139 K HA 0.182 4.502 4.320 0.000 0.000 0.205 139 K C 0.565 177.218 176.600 0.088 0.000 1.035 139 K CA -0.095 56.233 56.287 0.068 0.000 1.188 139 K CB -0.053 32.477 32.500 0.050 0.000 0.894 139 K HN 0.461 nan 8.250 nan 0.000 0.497 140 Y N 1.674 121.916 120.300 -0.098 0.000 2.293 140 Y HA -0.212 4.338 4.550 0.000 0.000 0.291 140 Y C 1.040 176.927 175.900 -0.022 0.000 1.137 140 Y CA 0.559 58.613 58.100 -0.078 0.000 1.202 140 Y CB 0.360 38.780 38.460 -0.067 0.000 0.990 140 Y HN 0.193 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.577 120.500 0.128 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.148 56.100 0.080 0.000 0.921 141 R CB 0.000 30.347 30.300 0.078 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535