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 1y5k_1_C 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 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 L N 4.672 125.910 121.223 0.026 0.000 2.513 2 L HA 0.342 4.689 4.340 0.012 0.000 0.272 2 L C 0.963 177.844 176.870 0.019 0.000 1.187 2 L CA 0.547 55.408 54.840 0.035 0.000 0.895 2 L CB 1.019 43.113 42.059 0.059 0.000 1.147 2 L HN 0.861 nan 8.230 nan 0.000 0.483 3 S N 3.208 118.916 115.700 0.013 0.000 2.713 3 S HA 0.457 4.934 4.470 0.012 0.000 0.283 3 S C -1.925 172.677 174.600 0.002 0.000 1.161 3 S CA -1.370 56.833 58.200 0.005 0.000 0.999 3 S CB 1.649 64.850 63.200 0.002 0.000 1.039 3 S HN 0.346 nan 8.310 nan 0.000 0.548 4 P HA -0.053 nan 4.420 nan 0.000 0.215 4 P C 1.678 178.973 177.300 -0.008 0.000 1.157 4 P CA 2.074 65.171 63.100 -0.005 0.000 0.868 4 P CB -0.339 31.358 31.700 -0.005 0.000 0.788 5 A N 0.048 122.864 122.820 -0.006 0.000 1.903 5 A HA -0.288 4.039 4.320 0.012 0.000 0.219 5 A C 2.078 179.657 177.584 -0.009 0.000 1.191 5 A CA 2.386 54.419 52.037 -0.008 0.000 0.638 5 A CB -1.600 17.396 19.000 -0.007 0.000 0.823 5 A HN 0.120 nan 8.150 nan 0.000 0.451 6 D N -0.293 120.104 120.400 -0.005 0.000 2.092 6 D HA -0.152 4.495 4.640 0.012 0.000 0.193 6 D C 2.003 178.288 176.300 -0.025 0.000 0.994 6 D CA 1.717 55.716 54.000 -0.002 0.000 0.828 6 D CB -0.304 40.507 40.800 0.018 0.000 0.963 6 D HN 0.572 nan 8.370 nan 0.000 0.450 7 K N 0.054 120.438 120.400 -0.027 0.000 2.026 7 K HA -0.076 4.252 4.320 0.012 0.000 0.208 7 K C 2.240 178.804 176.600 -0.060 0.000 1.048 7 K CA 1.354 57.607 56.287 -0.057 0.000 0.929 7 K CB -0.334 32.145 32.500 -0.035 0.000 0.713 7 K HN 0.048 nan 8.250 nan 0.000 0.439 8 T N 1.542 116.076 114.554 -0.033 0.000 2.720 8 T HA -0.123 4.234 4.350 0.012 0.000 0.268 8 T C 1.618 176.306 174.700 -0.019 0.000 1.037 8 T CA 1.460 63.547 62.100 -0.023 0.000 1.144 8 T CB -0.312 68.548 68.868 -0.013 0.000 0.864 8 T HN 0.186 nan 8.240 nan 0.000 0.444 9 N N 0.830 119.518 118.700 -0.020 0.000 2.069 9 N HA -0.069 4.678 4.740 0.012 0.000 0.191 9 N C 1.957 177.462 175.510 -0.009 0.000 1.031 9 N CA 0.816 53.860 53.050 -0.009 0.000 0.852 9 N CB -0.763 37.720 38.487 -0.008 0.000 1.018 9 N HN 0.219 nan 8.380 nan 0.000 0.423 10 V N 1.293 121.169 119.914 -0.063 0.000 2.307 10 V HA -0.176 3.951 4.120 0.012 0.000 0.245 10 V C 2.176 178.227 176.094 -0.072 0.000 1.045 10 V CA 1.426 63.644 62.300 -0.136 0.000 1.024 10 V CB -0.377 31.187 31.823 -0.432 0.000 0.651 10 V HN 0.283 nan 8.190 nan 0.000 0.449 11 K N 0.268 120.626 120.400 -0.070 0.000 2.063 11 K HA -0.170 4.157 4.320 0.012 0.000 0.208 11 K C 2.308 178.945 176.600 0.062 0.000 1.048 11 K CA 1.616 57.904 56.287 0.001 0.000 0.928 11 K CB -0.437 32.054 32.500 -0.015 0.000 0.713 11 K HN 0.482 nan 8.250 nan 0.000 0.442 12 A N 1.277 124.122 122.820 0.042 0.000 1.873 12 A HA -0.094 4.233 4.320 0.012 0.000 0.215 12 A C 2.358 179.989 177.584 0.078 0.000 1.186 12 A CA 1.814 53.881 52.037 0.050 0.000 0.616 12 A CB -0.758 18.262 19.000 0.033 0.000 0.823 12 A HN 0.339 nan 8.150 nan 0.000 0.442 13 A N -1.718 121.164 122.820 0.102 0.000 1.902 13 A HA -0.186 4.141 4.320 0.012 0.000 0.217 13 A C 2.130 179.813 177.584 0.165 0.000 1.181 13 A CA 1.291 53.411 52.037 0.139 0.000 0.623 13 A CB -0.872 18.236 19.000 0.181 0.000 0.818 13 A HN 0.819 nan 8.150 nan 0.000 0.443 14 W N 0.726 122.034 121.300 0.013 0.000 2.425 14 W HA -0.098 4.570 4.660 0.014 0.000 0.277 14 W C 2.052 178.582 176.519 0.019 0.000 1.231 14 W CA 1.129 58.487 57.345 0.021 0.000 1.248 14 W CB -0.235 29.211 29.460 -0.023 0.000 1.117 14 W HN 0.425 nan 8.180 nan 0.000 0.568 15 G N 0.587 109.452 108.800 0.108 0.000 2.422 15 G HA2 -0.258 3.709 3.960 0.012 0.000 0.218 15 G HA3 -0.258 3.709 3.960 0.012 0.000 0.218 15 G C 1.539 176.418 174.900 -0.035 0.000 1.146 15 G CA 0.590 45.711 45.100 0.034 0.000 0.769 15 G HN 0.070 nan 8.290 nan 0.000 0.547 16 K N 0.268 120.651 120.400 -0.028 0.000 2.459 16 K HA 0.200 4.527 4.320 0.012 0.000 0.193 16 K C 2.316 178.873 176.600 -0.072 0.000 1.030 16 K CA -0.023 56.249 56.287 -0.025 0.000 1.026 16 K CB 0.351 32.866 32.500 0.026 0.000 0.809 16 K HN 0.267 nan 8.250 nan 0.000 0.504 17 V N 0.722 120.505 119.914 -0.219 0.000 2.283 17 V HA -0.137 3.990 4.120 0.012 0.000 0.243 17 V C 1.719 177.586 176.094 -0.379 0.000 1.039 17 V CA 1.891 63.967 62.300 -0.374 0.000 1.016 17 V CB -0.800 30.507 31.823 -0.861 0.000 0.650 17 V HN 0.610 nan 8.190 nan 0.000 0.449 18 G N 0.245 108.832 108.800 -0.354 0.000 2.629 18 G HA2 -0.377 3.590 3.960 0.012 0.000 0.313 18 G HA3 -0.377 3.590 3.960 0.012 0.000 0.313 18 G C 1.108 175.811 174.900 -0.327 0.000 1.217 18 G CA 0.692 45.633 45.100 -0.265 0.000 0.994 18 G HN 1.228 nan 8.290 nan 0.000 0.549 19 A N -0.758 121.826 122.820 -0.394 0.000 2.235 19 A HA 0.236 4.563 4.320 0.012 0.000 0.208 19 A C 1.673 178.940 177.584 -0.527 0.000 1.172 19 A CA 1.786 53.576 52.037 -0.411 0.000 0.786 19 A CB -0.443 18.325 19.000 -0.386 0.000 0.804 19 A HN 0.705 nan 8.150 nan 0.000 0.479 20 H N -0.949 117.843 119.070 -0.464 0.000 2.539 20 H HA 0.273 4.836 4.556 0.012 0.000 0.269 20 H C 2.287 177.140 175.328 -0.793 0.000 0.980 20 H CA 0.581 56.205 56.048 -0.706 0.000 1.152 20 H CB -0.229 28.818 29.762 -1.192 0.000 1.407 20 H HN 0.530 nan 8.280 nan 0.000 0.564 21 A N 1.384 123.909 122.820 -0.492 0.000 1.896 21 A HA -0.235 4.092 4.320 0.012 0.000 0.220 21 A C 2.792 180.311 177.584 -0.109 0.000 1.206 21 A CA 2.085 53.930 52.037 -0.320 0.000 0.647 21 A CB -1.335 17.580 19.000 -0.142 0.000 0.828 21 A HN 0.468 nan 8.150 nan 0.000 0.455 22 G N -0.652 108.101 108.800 -0.077 0.000 2.491 22 G HA2 -0.287 3.680 3.960 0.012 0.000 0.218 22 G HA3 -0.287 3.680 3.960 0.012 0.000 0.218 22 G C 1.393 176.298 174.900 0.008 0.000 1.180 22 G CA 1.157 46.250 45.100 -0.012 0.000 0.774 22 G HN 0.703 nan 8.290 nan 0.000 0.562 23 E N -0.494 119.690 120.200 -0.027 0.000 2.160 23 E HA -0.141 4.216 4.350 0.012 0.000 0.195 23 E C 2.285 178.977 176.600 0.153 0.000 0.991 23 E CA 0.991 57.413 56.400 0.036 0.000 0.810 23 E CB -0.191 29.516 29.700 0.012 0.000 0.742 23 E HN 0.540 nan 8.360 nan 0.000 0.466 24 Y N 0.206 120.448 120.300 -0.097 0.000 2.314 24 Y HA 0.032 4.589 4.550 0.012 0.000 0.293 24 Y C 2.528 178.421 175.900 -0.013 0.000 1.129 24 Y CA 0.849 58.889 58.100 -0.100 0.000 1.201 24 Y CB -1.087 37.282 38.460 -0.152 0.000 0.999 24 Y HN 0.059 nan 8.280 nan 0.000 0.541 25 G N -0.306 108.594 108.800 0.166 0.000 2.402 25 G HA2 -0.164 3.803 3.960 0.012 0.000 0.216 25 G HA3 -0.164 3.803 3.960 0.012 0.000 0.216 25 G C 1.945 176.880 174.900 0.058 0.000 1.162 25 G CA 1.032 46.199 45.100 0.112 0.000 0.777 25 G HN 0.423 nan 8.290 nan 0.000 0.539 26 A N 0.573 123.434 122.820 0.068 0.000 1.930 26 A HA 0.008 4.335 4.320 0.012 0.000 0.217 26 A C 2.135 179.754 177.584 0.059 0.000 1.175 26 A CA 1.930 54.005 52.037 0.063 0.000 0.627 26 A CB -0.381 18.661 19.000 0.071 0.000 0.815 26 A HN 0.469 nan 8.150 nan 0.000 0.443 27 E N -0.131 120.113 120.200 0.073 0.000 2.106 27 E HA -0.071 4.286 4.350 0.012 0.000 0.192 27 E C 2.102 178.701 176.600 -0.002 0.000 0.984 27 E CA 0.828 57.261 56.400 0.056 0.000 0.806 27 E CB -0.207 29.540 29.700 0.079 0.000 0.750 27 E HN 0.534 nan 8.360 nan 0.000 0.458 28 A N 1.088 123.904 122.820 -0.008 0.000 1.902 28 A HA -0.147 4.180 4.320 0.012 0.000 0.217 28 A C 2.172 179.679 177.584 -0.128 0.000 1.181 28 A CA 1.086 53.094 52.037 -0.049 0.000 0.623 28 A CB -0.634 18.360 19.000 -0.010 0.000 0.818 28 A HN 0.282 nan 8.150 nan 0.000 0.443 29 L N -0.756 120.366 121.223 -0.169 0.000 2.046 29 L HA -0.222 4.126 4.340 0.012 0.000 0.208 29 L C 2.646 179.212 176.870 -0.507 0.000 1.077 29 L CA 1.953 56.539 54.840 -0.423 0.000 0.747 29 L CB -0.547 41.306 42.059 -0.344 0.000 0.896 29 L HN 0.647 nan 8.230 nan 0.000 0.432 30 E N 0.544 120.652 120.200 -0.153 0.000 2.051 30 E HA -0.236 4.121 4.350 0.012 0.000 0.192 30 E C 2.343 178.917 176.600 -0.043 0.000 0.991 30 E CA 1.167 57.571 56.400 0.007 0.000 0.799 30 E CB 0.029 29.795 29.700 0.110 0.000 0.748 30 E HN 0.308 nan 8.360 nan 0.000 0.449 31 R N -0.044 120.409 120.500 -0.077 0.000 2.105 31 R HA -0.142 4.206 4.340 0.012 0.000 0.239 31 R C 2.563 178.816 176.300 -0.080 0.000 1.135 31 R CA 1.818 57.868 56.100 -0.084 0.000 0.967 31 R CB -0.394 29.849 30.300 -0.095 0.000 0.861 31 R HN 0.375 nan 8.270 nan 0.000 0.442 32 M N -0.042 119.485 119.600 -0.122 0.000 2.132 32 M HA -0.147 4.340 4.480 0.012 0.000 0.263 32 M C 1.283 177.592 176.300 0.015 0.000 1.065 32 M CA 1.675 56.960 55.300 -0.025 0.000 1.122 32 M CB 0.034 32.541 32.600 -0.154 0.000 1.365 32 M HN 0.020 nan 8.290 nan 0.000 0.411 33 F N 0.603 120.581 119.950 0.046 0.000 2.134 33 F HA -0.141 4.393 4.527 0.011 0.000 0.299 33 F C 2.091 177.902 175.800 0.018 0.000 1.097 33 F CA 1.221 59.240 58.000 0.032 0.000 1.264 33 F CB -1.079 37.918 39.000 -0.005 0.000 1.001 33 F HN 0.134 nan 8.300 nan 0.000 0.479 34 L N -1.530 119.781 121.223 0.146 0.000 2.179 34 L HA -0.113 4.234 4.340 0.012 0.000 0.208 34 L C 2.324 179.155 176.870 -0.066 0.000 1.096 34 L CA 0.907 55.770 54.840 0.039 0.000 0.779 34 L CB -0.544 41.514 42.059 -0.001 0.000 0.922 34 L HN 0.019 nan 8.230 nan 0.000 0.443 35 S N -0.807 114.781 115.700 -0.188 0.000 2.425 35 S HA 0.083 4.560 4.470 0.012 0.000 0.225 35 S C 0.295 174.488 174.600 -0.679 0.000 1.024 35 S CA 0.627 58.515 58.200 -0.520 0.000 0.951 35 S CB 0.115 62.814 63.200 -0.835 0.000 0.796 35 S HN 0.189 nan 8.310 nan 0.000 0.498 36 F N 1.068 121.067 119.950 0.081 0.000 2.550 36 F HA 0.403 4.938 4.527 0.012 0.000 0.348 36 F C -2.273 173.604 175.800 0.129 0.000 1.219 36 F CA -2.465 55.590 58.000 0.091 0.000 1.203 36 F CB 0.957 40.008 39.000 0.085 0.000 1.436 36 F HN -0.049 nan 8.300 nan 0.000 0.541 37 P HA -0.175 nan 4.420 nan 0.000 0.220 37 P C 1.714 179.132 177.300 0.196 0.000 1.144 37 P CA 1.588 64.799 63.100 0.185 0.000 0.800 37 P CB -0.233 31.533 31.700 0.109 0.000 0.772 38 T N -3.434 111.245 114.554 0.208 0.000 2.929 38 T HA -0.147 4.210 4.350 0.012 0.000 0.271 38 T C 1.659 176.509 174.700 0.250 0.000 1.085 38 T CA 1.848 64.056 62.100 0.180 0.000 1.125 38 T CB -1.808 67.155 68.868 0.159 0.000 0.874 38 T HN 0.261 nan 8.240 nan 0.000 0.494 39 T N -0.214 114.545 114.554 0.341 0.000 3.007 39 T HA 0.049 4.406 4.350 0.012 0.000 0.270 39 T C 1.765 176.787 174.700 0.538 0.000 1.107 39 T CA 0.697 63.084 62.100 0.479 0.000 1.118 39 T CB -0.477 68.660 68.868 0.448 0.000 0.889 39 T HN 0.429 nan 8.240 nan 0.000 0.506 40 K N 1.213 121.813 120.400 0.332 0.000 2.209 40 K HA -0.073 4.254 4.320 0.012 0.000 0.204 40 K C 2.621 179.301 176.600 0.133 0.000 1.048 40 K CA 1.592 57.965 56.287 0.144 0.000 0.940 40 K CB -0.419 32.074 32.500 -0.012 0.000 0.729 40 K HN 0.692 nan 8.250 nan 0.000 0.451 41 T N -1.719 112.877 114.554 0.069 0.000 2.929 41 T HA -0.174 4.183 4.350 0.012 0.000 0.271 41 T C 1.485 176.079 174.700 -0.177 0.000 1.085 41 T CA 1.003 63.044 62.100 -0.099 0.000 1.125 41 T CB -0.348 68.379 68.868 -0.235 0.000 0.874 41 T HN 0.185 nan 8.240 nan 0.000 0.494 42 Y N 0.285 120.630 120.300 0.074 0.000 2.546 42 Y HA 0.378 4.936 4.550 0.012 0.000 0.287 42 Y C 0.376 176.047 175.900 -0.382 0.000 1.158 42 Y CA -0.660 57.357 58.100 -0.139 0.000 1.307 42 Y CB 0.011 38.345 38.460 -0.211 0.000 1.036 42 Y HN 0.245 nan 8.280 nan 0.000 0.532 43 F N 0.175 120.099 119.950 -0.042 0.000 2.623 43 F HA 0.349 4.884 4.527 0.012 0.000 0.361 43 F C -1.818 173.887 175.800 -0.159 0.000 1.469 43 F CA -2.645 55.162 58.000 -0.322 0.000 1.126 43 F CB 0.485 39.007 39.000 -0.797 0.000 1.221 43 F HN -0.134 nan 8.300 nan 0.000 0.536 44 P HA -0.175 nan 4.420 nan 0.000 0.226 44 P C 0.912 178.350 177.300 0.230 0.000 1.153 44 P CA 1.439 64.627 63.100 0.147 0.000 0.777 44 P CB -0.113 31.645 31.700 0.095 0.000 0.794 45 H N -2.915 116.221 119.070 0.111 0.000 2.533 45 H HA 0.246 4.809 4.556 0.011 0.000 0.271 45 H C 0.073 175.618 175.328 0.362 0.000 1.000 45 H CA -0.819 55.342 56.048 0.188 0.000 1.149 45 H CB -0.921 28.947 29.762 0.176 0.000 1.375 45 H HN 0.022 nan 8.280 nan 0.000 0.582 46 F N 1.763 121.622 119.950 -0.153 0.000 2.432 46 F HA 0.254 4.787 4.527 0.010 0.000 0.329 46 F C 0.434 176.177 175.800 -0.094 0.000 1.076 46 F CA -1.886 56.018 58.000 -0.159 0.000 1.018 46 F CB 1.459 40.343 39.000 -0.194 0.000 1.201 46 F HN -0.034 nan 8.300 nan 0.000 0.489 47 D N 2.817 123.232 120.400 0.024 0.000 2.336 47 D HA 0.167 4.814 4.640 0.012 0.000 0.249 47 D C 0.203 176.507 176.300 0.006 0.000 1.213 47 D CA 0.207 54.203 54.000 -0.006 0.000 0.870 47 D CB 0.521 41.290 40.800 -0.052 0.000 1.076 47 D HN 0.486 nan 8.370 nan 0.000 0.483 48 L N 2.807 124.027 121.223 -0.006 0.000 2.741 48 L HA 0.116 4.463 4.340 0.012 0.000 0.237 48 L C 0.674 177.552 176.870 0.013 0.000 1.178 48 L CA -0.282 54.535 54.840 -0.039 0.000 0.973 48 L CB -0.199 41.740 42.059 -0.200 0.000 1.255 48 L HN 0.247 nan 8.230 nan 0.000 0.498 49 S N -2.013 113.699 115.700 0.020 0.000 2.614 49 S HA 0.129 4.606 4.470 0.012 0.000 0.265 49 S C -0.096 174.550 174.600 0.076 0.000 1.303 49 S CA -0.625 57.604 58.200 0.047 0.000 1.000 49 S CB 0.849 64.065 63.200 0.026 0.000 0.935 49 S HN 0.256 nan 8.310 nan 0.000 0.551 50 H N 0.260 119.345 119.070 0.025 0.000 2.928 50 H HA 0.401 4.964 4.556 0.012 0.000 0.338 50 H C 1.508 176.850 175.328 0.024 0.000 1.047 50 H CA 1.182 57.249 56.048 0.032 0.000 1.435 50 H CB -0.230 29.546 29.762 0.024 0.000 1.428 50 H HN 1.010 nan 8.280 nan 0.000 0.590 51 G N 3.230 111.629 108.800 -0.669 0.000 2.184 51 G HA2 -0.337 3.630 3.960 0.012 0.000 0.264 51 G HA3 -0.337 3.630 3.960 0.012 0.000 0.264 51 G C 0.528 175.312 174.900 -0.192 0.000 0.975 51 G CA 0.736 45.547 45.100 -0.482 0.000 0.642 51 G HN 1.152 nan 8.290 nan 0.000 0.536 52 S N -0.016 115.616 115.700 -0.114 0.000 2.563 52 S HA 0.564 5.041 4.470 0.012 0.000 0.284 52 S C 1.705 176.254 174.600 -0.084 0.000 1.331 52 S CA 0.620 58.772 58.200 -0.081 0.000 1.047 52 S CB 1.584 64.750 63.200 -0.057 0.000 0.859 52 S HN 1.755 nan 8.310 nan 0.000 0.514 53 A N 2.544 125.306 122.820 -0.097 0.000 2.067 53 A HA 0.022 4.349 4.320 0.012 0.000 0.217 53 A C 2.256 179.761 177.584 -0.131 0.000 1.156 53 A CA 0.941 52.922 52.037 -0.092 0.000 0.683 53 A CB -0.638 18.316 19.000 -0.077 0.000 0.808 53 A HN 0.947 nan 8.150 nan 0.000 0.455 54 Q N -0.414 119.232 119.800 -0.256 0.000 2.079 54 Q HA -0.100 4.247 4.340 0.012 0.000 0.200 54 Q C 2.030 177.866 176.000 -0.273 0.000 0.974 54 Q CA 1.559 57.059 55.803 -0.504 0.000 0.840 54 Q CB -0.366 27.694 28.738 -1.131 0.000 0.898 54 Q HN 0.456 nan 8.270 nan 0.000 0.430 55 V N 1.355 121.224 119.914 -0.075 0.000 2.343 55 V HA -0.273 3.854 4.120 0.012 0.000 0.247 55 V C 2.160 178.345 176.094 0.152 0.000 1.051 55 V CA 1.773 64.189 62.300 0.195 0.000 1.036 55 V CB -0.423 31.522 31.823 0.203 0.000 0.654 55 V HN 0.286 nan 8.190 nan 0.000 0.451 56 K N -0.014 120.420 120.400 0.057 0.000 2.002 56 K HA -0.140 4.187 4.320 0.012 0.000 0.209 56 K C 2.233 178.875 176.600 0.070 0.000 1.048 56 K CA 1.603 57.919 56.287 0.047 0.000 0.930 56 K CB -0.754 31.749 32.500 0.006 0.000 0.714 56 K HN 0.544 nan 8.250 nan 0.000 0.438 57 G N -0.141 108.695 108.800 0.059 0.000 2.432 57 G HA2 -0.288 3.680 3.960 0.012 0.000 0.219 57 G HA3 -0.288 3.680 3.960 0.012 0.000 0.219 57 G C 1.303 176.308 174.900 0.174 0.000 1.135 57 G CA 1.206 46.355 45.100 0.082 0.000 0.767 57 G HN 0.359 nan 8.290 nan 0.000 0.550 58 H N 0.597 119.745 119.070 0.131 0.000 2.448 58 H HA 0.114 4.677 4.556 0.010 0.000 0.292 58 H C 2.623 178.062 175.328 0.184 0.000 1.035 58 H CA 1.339 57.523 56.048 0.227 0.000 1.349 58 H CB -0.549 29.470 29.762 0.428 0.000 1.425 58 H HN 0.175 nan 8.280 nan 0.000 0.539 59 G N 0.977 109.816 108.800 0.064 0.000 2.529 59 G HA2 -0.364 3.603 3.960 0.012 0.000 0.219 59 G HA3 -0.364 3.603 3.960 0.012 0.000 0.219 59 G C 1.763 176.673 174.900 0.017 0.000 1.177 59 G CA 0.967 46.070 45.100 0.006 0.000 0.773 59 G HN 0.424 nan 8.290 nan 0.000 0.573 60 K N 0.419 120.846 120.400 0.046 0.000 2.057 60 K HA -0.097 4.230 4.320 0.012 0.000 0.207 60 K C 2.558 179.197 176.600 0.064 0.000 1.049 60 K CA 1.460 57.779 56.287 0.053 0.000 0.931 60 K CB -0.185 32.345 32.500 0.050 0.000 0.714 60 K HN 0.226 nan 8.250 nan 0.000 0.440 61 K N 0.081 120.522 120.400 0.068 0.000 2.032 61 K HA -0.123 4.204 4.320 0.012 0.000 0.209 61 K C 2.000 178.633 176.600 0.055 0.000 1.048 61 K CA 1.516 57.855 56.287 0.087 0.000 0.927 61 K CB -0.044 32.557 32.500 0.167 0.000 0.712 61 K HN -0.034 nan 8.250 nan 0.000 0.441 62 V N 0.961 120.859 119.914 -0.026 0.000 2.358 62 V HA -0.253 3.874 4.120 0.012 0.000 0.246 62 V C 2.255 178.399 176.094 0.083 0.000 1.047 62 V CA 1.992 64.291 62.300 -0.002 0.000 1.035 62 V CB -0.697 31.082 31.823 -0.073 0.000 0.658 62 V HN 0.395 nan 8.190 nan 0.000 0.452 63 A N 0.076 122.969 122.820 0.122 0.000 1.908 63 A HA -0.286 4.042 4.320 0.012 0.000 0.218 63 A C 1.983 179.717 177.584 0.250 0.000 1.181 63 A CA 2.239 54.426 52.037 0.250 0.000 0.627 63 A CB -0.686 18.437 19.000 0.205 0.000 0.818 63 A HN 0.543 nan 8.150 nan 0.000 0.445 64 D N -0.113 120.381 120.400 0.156 0.000 2.144 64 D HA -0.018 4.629 4.640 0.012 0.000 0.199 64 D C 2.197 178.557 176.300 0.102 0.000 0.984 64 D CA 1.483 55.564 54.000 0.135 0.000 0.834 64 D CB -0.429 40.428 40.800 0.096 0.000 0.955 64 D HN 0.435 nan 8.370 nan 0.000 0.465 65 A N 0.481 123.347 122.820 0.077 0.000 1.969 65 A HA -0.082 4.246 4.320 0.012 0.000 0.218 65 A C 2.347 179.932 177.584 0.002 0.000 1.169 65 A CA 0.690 52.750 52.037 0.038 0.000 0.635 65 A CB -0.630 18.397 19.000 0.045 0.000 0.810 65 A HN 0.188 nan 8.150 nan 0.000 0.445 66 L N -0.802 120.417 121.223 -0.007 0.000 2.017 66 L HA -0.178 4.169 4.340 0.012 0.000 0.208 66 L C 2.814 179.536 176.870 -0.247 0.000 1.073 66 L CA 1.884 56.629 54.840 -0.157 0.000 0.745 66 L CB -1.044 40.866 42.059 -0.248 0.000 0.894 66 L HN 0.338 nan 8.230 nan 0.000 0.432 67 T N -0.569 113.947 114.554 -0.063 0.000 2.699 67 T HA -0.236 4.121 4.350 0.012 0.000 0.268 67 T C 1.684 176.402 174.700 0.030 0.000 1.036 67 T CA 1.925 64.053 62.100 0.047 0.000 1.147 67 T CB -0.363 68.686 68.868 0.301 0.000 0.862 67 T HN 0.272 nan 8.240 nan 0.000 0.446 68 N N 1.050 119.774 118.700 0.040 0.000 2.188 68 N HA 0.032 4.780 4.740 0.012 0.000 0.184 68 N C 1.861 177.415 175.510 0.073 0.000 1.018 68 N CA 1.245 54.324 53.050 0.048 0.000 0.858 68 N CB -0.402 38.069 38.487 -0.027 0.000 0.989 68 N HN 0.375 nan 8.380 nan 0.000 0.426 69 A N -0.234 122.610 122.820 0.039 0.000 1.969 69 A HA -0.011 4.316 4.320 0.012 0.000 0.218 69 A C 2.356 180.033 177.584 0.155 0.000 1.169 69 A CA 1.189 53.291 52.037 0.109 0.000 0.635 69 A CB -0.688 18.363 19.000 0.085 0.000 0.810 69 A HN 0.154 nan 8.150 nan 0.000 0.445 70 V N -0.134 119.786 119.914 0.010 0.000 2.295 70 V HA -0.250 3.877 4.120 0.012 0.000 0.246 70 V C 3.032 179.112 176.094 -0.023 0.000 1.049 70 V CA 1.984 64.197 62.300 -0.144 0.000 1.024 70 V CB -1.109 30.536 31.823 -0.296 0.000 0.648 70 V HN 0.596 nan 8.190 nan 0.000 0.447 71 A N -0.989 121.867 122.820 0.061 0.000 2.015 71 A HA -0.176 4.151 4.320 0.012 0.000 0.219 71 A C 1.646 179.236 177.584 0.010 0.000 1.163 71 A CA 1.466 53.544 52.037 0.069 0.000 0.646 71 A CB -0.578 18.507 19.000 0.141 0.000 0.806 71 A HN 0.711 nan 8.150 nan 0.000 0.448 72 H N -1.541 117.534 119.070 0.009 0.000 2.550 72 H HA 0.312 4.875 4.556 0.012 0.000 0.304 72 H C 1.339 176.682 175.328 0.024 0.000 1.086 72 H CA 0.071 56.128 56.048 0.015 0.000 1.089 72 H CB 0.119 29.891 29.762 0.017 0.000 1.528 72 H HN 0.146 nan 8.280 nan 0.000 0.539 73 V N 0.309 120.274 119.914 0.086 0.000 2.317 73 V HA -0.279 3.848 4.120 0.012 0.000 0.251 73 V C 1.392 177.525 176.094 0.066 0.000 1.065 73 V CA 2.282 64.631 62.300 0.083 0.000 1.049 73 V CB 0.060 31.891 31.823 0.014 0.000 0.651 73 V HN 0.584 nan 8.190 nan 0.000 0.450 74 D N -0.998 119.421 120.400 0.032 0.000 2.355 74 D HA -0.038 4.609 4.640 0.012 0.000 0.218 74 D C 0.758 177.079 176.300 0.034 0.000 1.004 74 D CA 0.901 54.915 54.000 0.024 0.000 0.880 74 D CB 0.173 40.974 40.800 0.002 0.000 0.911 74 D HN 0.525 nan 8.370 nan 0.000 0.528 75 D N -0.363 120.072 120.400 0.060 0.000 2.720 75 D HA 0.142 4.790 4.640 0.012 0.000 0.285 75 D C 1.624 177.975 176.300 0.085 0.000 1.359 75 D CA -0.102 53.943 54.000 0.073 0.000 0.818 75 D CB 0.171 41.029 40.800 0.098 0.000 1.108 75 D HN -0.127 nan 8.370 nan 0.000 0.474 76 M N 0.110 119.748 119.600 0.063 0.000 2.080 76 M HA -0.053 4.434 4.480 0.012 0.000 0.260 76 M C -0.761 175.541 176.300 0.004 0.000 1.068 76 M CA 1.716 57.039 55.300 0.039 0.000 1.109 76 M CB -1.279 31.330 32.600 0.016 0.000 1.342 76 M HN 0.064 nan 8.290 nan 0.000 0.405 77 P HA -0.098 nan 4.420 nan 0.000 0.215 77 P C 0.669 177.966 177.300 -0.005 0.000 1.153 77 P CA 1.421 64.511 63.100 -0.015 0.000 0.853 77 P CB -0.161 31.531 31.700 -0.013 0.000 0.788 78 N N -0.732 117.974 118.700 0.011 0.000 2.171 78 N HA -0.067 4.680 4.740 0.012 0.000 0.184 78 N C 1.728 177.235 175.510 -0.005 0.000 1.021 78 N CA 1.301 54.359 53.050 0.014 0.000 0.854 78 N CB -0.813 37.694 38.487 0.033 0.000 0.994 78 N HN -0.011 nan 8.380 nan 0.000 0.426 79 A N -0.044 122.768 122.820 -0.012 0.000 2.015 79 A HA 0.021 4.348 4.320 0.012 0.000 0.219 79 A C 1.579 179.106 177.584 -0.096 0.000 1.163 79 A CA 0.974 52.944 52.037 -0.113 0.000 0.646 79 A CB -0.280 18.600 19.000 -0.200 0.000 0.806 79 A HN 0.254 nan 8.150 nan 0.000 0.448 80 L N -0.345 120.847 121.223 -0.051 0.000 2.808 80 L HA 0.064 4.411 4.340 0.012 0.000 0.246 80 L C 2.313 179.173 176.870 -0.017 0.000 1.153 80 L CA 0.622 55.438 54.840 -0.039 0.000 0.956 80 L CB 0.157 42.186 42.059 -0.050 0.000 1.270 80 L HN 0.488 nan 8.230 nan 0.000 0.528 81 S N 1.156 116.849 115.700 -0.012 0.000 2.374 81 S HA -0.268 4.209 4.470 0.012 0.000 0.227 81 S C 2.140 176.751 174.600 0.018 0.000 1.037 81 S CA 1.499 59.700 58.200 0.002 0.000 1.024 81 S CB -0.034 63.170 63.200 0.007 0.000 0.861 81 S HN 0.414 nan 8.310 nan 0.000 0.456 82 A N 1.474 124.307 122.820 0.021 0.000 1.898 82 A HA 0.191 4.518 4.320 0.012 0.000 0.216 82 A C 2.389 180.009 177.584 0.060 0.000 1.181 82 A CA 1.353 53.411 52.037 0.037 0.000 0.620 82 A CB -0.795 18.223 19.000 0.030 0.000 0.819 82 A HN 0.584 nan 8.150 nan 0.000 0.442 83 L N -0.566 120.701 121.223 0.074 0.000 2.217 83 L HA -0.114 4.233 4.340 0.012 0.000 0.211 83 L C 2.903 179.896 176.870 0.206 0.000 1.107 83 L CA 1.336 56.270 54.840 0.156 0.000 0.783 83 L CB -0.238 41.909 42.059 0.147 0.000 0.919 83 L HN 0.559 nan 8.230 nan 0.000 0.442 84 S N -0.324 115.427 115.700 0.085 0.000 2.371 84 S HA -0.185 4.292 4.470 0.012 0.000 0.224 84 S C 1.594 176.210 174.600 0.028 0.000 1.029 84 S CA 1.361 59.588 58.200 0.044 0.000 0.978 84 S CB -0.082 63.111 63.200 -0.012 0.000 0.833 84 S HN 0.370 nan 8.310 nan 0.000 0.466 85 D N 1.227 121.635 120.400 0.013 0.000 2.104 85 D HA -0.084 4.563 4.640 0.012 0.000 0.194 85 D C 1.953 178.227 176.300 -0.042 0.000 0.994 85 D CA 1.097 55.080 54.000 -0.029 0.000 0.830 85 D CB -0.678 40.167 40.800 0.074 0.000 0.959 85 D HN 0.367 nan 8.370 nan 0.000 0.452 86 L N 0.400 121.642 121.223 0.031 0.000 2.043 86 L HA -0.230 4.117 4.340 0.012 0.000 0.212 86 L C 2.033 178.858 176.870 -0.074 0.000 1.075 86 L CA 1.974 56.806 54.840 -0.012 0.000 0.752 86 L CB -0.487 41.561 42.059 -0.018 0.000 0.891 86 L HN 0.096 nan 8.230 nan 0.000 0.432 87 H N -1.166 117.893 119.070 -0.018 0.000 2.363 87 H HA 0.098 4.660 4.556 0.010 0.000 0.301 87 H C 2.149 177.351 175.328 -0.209 0.000 1.074 87 H CA 1.336 57.395 56.048 0.018 0.000 1.354 87 H CB -0.285 29.602 29.762 0.208 0.000 1.397 87 H HN 0.480 nan 8.280 nan 0.000 0.516 88 A N 0.155 122.823 122.820 -0.253 0.000 1.969 88 A HA -0.143 4.184 4.320 0.012 0.000 0.218 88 A C 1.156 178.382 177.584 -0.596 0.000 1.169 88 A CA 1.575 53.166 52.037 -0.742 0.000 0.635 88 A CB -0.108 18.498 19.000 -0.657 0.000 0.810 88 A HN 0.479 nan 8.150 nan 0.000 0.445 89 H N -2.384 116.590 119.070 -0.160 0.000 2.986 89 H HA 0.257 4.817 4.556 0.008 0.000 0.267 89 H C 1.488 176.754 175.328 -0.102 0.000 1.072 89 H CA 0.805 56.780 56.048 -0.121 0.000 1.202 89 H CB 0.524 30.242 29.762 -0.073 0.000 1.535 89 H HN 0.554 nan 8.280 nan 0.000 0.522 90 K N 0.756 121.144 120.400 -0.020 0.000 2.418 90 K HA 0.158 4.485 4.320 0.012 0.000 0.208 90 K C 1.600 178.154 176.600 -0.078 0.000 1.261 90 K CA 0.026 56.289 56.287 -0.040 0.000 0.874 90 K CB 0.382 32.858 32.500 -0.039 0.000 1.451 90 K HN 0.005 nan 8.250 nan 0.000 0.466 91 L N 1.160 122.312 121.223 -0.118 0.000 2.109 91 L HA 0.077 4.425 4.340 0.012 0.000 0.207 91 L C 0.516 177.367 176.870 -0.032 0.000 1.086 91 L CA 0.692 55.464 54.840 -0.114 0.000 0.760 91 L CB -0.319 41.605 42.059 -0.226 0.000 0.910 91 L HN 0.263 nan 8.230 nan 0.000 0.437 92 R N -0.197 120.266 120.500 -0.061 0.000 3.333 92 R HA -0.140 4.207 4.340 0.012 0.000 0.256 92 R C -0.683 175.701 176.300 0.141 0.000 1.010 92 R CA -0.158 55.902 56.100 -0.066 0.000 0.680 92 R CB -2.070 28.195 30.300 -0.059 0.000 1.102 92 R HN 0.097 nan 8.270 nan 0.000 0.440 93 V N 0.911 120.954 119.914 0.215 0.000 2.530 93 V HA 0.046 4.173 4.120 0.012 0.000 0.282 93 V C 1.103 177.367 176.094 0.284 0.000 1.048 93 V CA -0.304 62.046 62.300 0.083 0.000 0.997 93 V CB 1.441 33.164 31.823 -0.166 0.000 0.987 93 V HN 0.201 nan 8.190 nan 0.000 0.477 94 D N 5.970 126.482 120.400 0.187 0.000 2.424 94 D HA 0.080 4.727 4.640 0.012 0.000 0.244 94 D C -1.597 174.806 176.300 0.171 0.000 1.134 94 D CA -1.270 52.872 54.000 0.236 0.000 0.881 94 D CB 2.056 42.992 40.800 0.228 0.000 1.191 94 D HN 0.254 nan 8.370 nan 0.000 0.445 95 P HA -0.152 nan 4.420 nan 0.000 0.216 95 P C 1.556 178.942 177.300 0.144 0.000 1.150 95 P CA 0.559 63.715 63.100 0.094 0.000 0.843 95 P CB 0.257 31.877 31.700 -0.134 0.000 0.787 96 V N -0.371 119.581 119.914 0.062 0.000 2.546 96 V HA -0.274 3.853 4.120 0.012 0.000 0.254 96 V C 1.654 177.738 176.094 -0.016 0.000 1.076 96 V CA 2.086 64.398 62.300 0.019 0.000 1.087 96 V CB -1.589 30.241 31.823 0.012 0.000 0.674 96 V HN 0.205 nan 8.190 nan 0.000 0.470 97 N N -0.514 118.159 118.700 -0.044 0.000 2.459 97 N HA -0.020 4.727 4.740 0.012 0.000 0.181 97 N C 1.498 176.842 175.510 -0.278 0.000 1.046 97 N CA 0.787 53.724 53.050 -0.190 0.000 0.904 97 N CB -0.245 38.065 38.487 -0.296 0.000 0.964 97 N HN 0.436 nan 8.380 nan 0.000 0.444 98 F N 1.469 121.343 119.950 -0.126 0.000 2.134 98 F HA -0.069 4.465 4.527 0.011 0.000 0.299 98 F C 2.014 177.751 175.800 -0.105 0.000 1.097 98 F CA 1.078 59.004 58.000 -0.124 0.000 1.264 98 F CB -0.124 38.780 39.000 -0.161 0.000 1.001 98 F HN -0.067 nan 8.300 nan 0.000 0.479 99 K N 0.249 120.673 120.400 0.040 0.000 2.152 99 K HA -0.153 4.174 4.320 0.012 0.000 0.206 99 K C 1.896 178.456 176.600 -0.067 0.000 1.048 99 K CA 1.288 57.567 56.287 -0.015 0.000 0.933 99 K CB -0.368 32.101 32.500 -0.051 0.000 0.721 99 K HN 0.317 nan 8.250 nan 0.000 0.447 100 L N 0.115 121.231 121.223 -0.178 0.000 2.095 100 L HA -0.117 4.230 4.340 0.012 0.000 0.204 100 L C 2.321 179.160 176.870 -0.050 0.000 1.080 100 L CA 0.366 55.030 54.840 -0.293 0.000 0.759 100 L CB -0.459 41.239 42.059 -0.603 0.000 0.914 100 L HN 0.108 nan 8.230 nan 0.000 0.439 101 L N -0.307 120.874 121.223 -0.070 0.000 2.046 101 L HA -0.138 4.209 4.340 0.012 0.000 0.208 101 L C 2.605 179.486 176.870 0.017 0.000 1.077 101 L CA 1.651 56.469 54.840 -0.037 0.000 0.747 101 L CB -0.540 41.460 42.059 -0.098 0.000 0.896 101 L HN 0.079 nan 8.230 nan 0.000 0.432 102 S N -1.289 114.433 115.700 0.037 0.000 2.359 102 S HA -0.293 4.184 4.470 0.012 0.000 0.224 102 S C 1.968 176.637 174.600 0.116 0.000 1.035 102 S CA 1.536 59.781 58.200 0.074 0.000 1.018 102 S CB -0.598 62.646 63.200 0.073 0.000 0.876 102 S HN 0.777 nan 8.310 nan 0.000 0.448 103 H N 0.420 119.522 119.070 0.054 0.000 2.352 103 H HA -0.066 4.497 4.556 0.012 0.000 0.299 103 H C 2.095 177.477 175.328 0.091 0.000 1.097 103 H CA 1.807 57.910 56.048 0.091 0.000 1.311 103 H CB -0.729 29.094 29.762 0.102 0.000 1.377 103 H HN 0.378 nan 8.280 nan 0.000 0.504 104 C N 0.098 119.354 119.300 -0.075 0.000 2.440 104 C HA -0.045 4.423 4.460 0.012 0.000 0.278 104 C C 2.786 177.710 174.990 -0.110 0.000 1.295 104 C CA 0.393 59.327 59.018 -0.140 0.000 1.738 104 C CB -1.010 26.719 27.740 -0.019 0.000 1.987 104 C HN 0.556 nan 8.230 nan 0.000 0.492 105 L N 0.612 121.821 121.223 -0.023 0.000 2.042 105 L HA -0.112 4.235 4.340 0.012 0.000 0.210 105 L C 2.344 179.217 176.870 0.005 0.000 1.076 105 L CA 1.789 56.650 54.840 0.035 0.000 0.749 105 L CB -1.383 40.750 42.059 0.123 0.000 0.893 105 L HN 0.387 nan 8.230 nan 0.000 0.432 106 L N -1.678 119.538 121.223 -0.011 0.000 2.056 106 L HA -0.189 4.158 4.340 0.012 0.000 0.207 106 L C 2.471 179.172 176.870 -0.282 0.000 1.078 106 L CA 0.572 55.391 54.840 -0.035 0.000 0.749 106 L CB -0.409 41.693 42.059 0.073 0.000 0.901 106 L HN 0.039 nan 8.230 nan 0.000 0.433 107 V N -0.660 119.065 119.914 -0.316 0.000 2.490 107 V HA -0.272 3.855 4.120 0.012 0.000 0.250 107 V C 2.513 178.393 176.094 -0.356 0.000 1.061 107 V CA 2.192 64.266 62.300 -0.376 0.000 1.064 107 V CB -0.640 30.964 31.823 -0.365 0.000 0.670 107 V HN 0.483 nan 8.190 nan 0.000 0.461 108 T N 0.330 114.729 114.554 -0.259 0.000 2.737 108 T HA -0.095 4.262 4.350 0.012 0.000 0.265 108 T C 1.879 176.407 174.700 -0.286 0.000 1.038 108 T CA 1.421 63.389 62.100 -0.221 0.000 1.144 108 T CB -0.227 68.573 68.868 -0.113 0.000 0.866 108 T HN 0.288 nan 8.240 nan 0.000 0.434 109 L N 0.750 121.825 121.223 -0.246 0.000 2.017 109 L HA -0.086 4.261 4.340 0.012 0.000 0.208 109 L C 3.109 179.699 176.870 -0.466 0.000 1.073 109 L CA 1.357 56.060 54.840 -0.227 0.000 0.745 109 L CB -0.811 41.245 42.059 -0.005 0.000 0.894 109 L HN 0.250 nan 8.230 nan 0.000 0.432 110 A N 0.130 122.421 122.820 -0.882 0.000 1.940 110 A HA -0.190 4.138 4.320 0.012 0.000 0.219 110 A C 2.479 179.738 177.584 -0.541 0.000 1.176 110 A CA 1.828 53.224 52.037 -1.068 0.000 0.631 110 A CB -0.621 17.616 19.000 -1.271 0.000 0.814 110 A HN 0.433 nan 8.150 nan 0.000 0.446 111 A N -1.958 120.562 122.820 -0.500 0.000 2.014 111 A HA -0.103 4.224 4.320 0.012 0.000 0.218 111 A C 2.035 179.267 177.584 -0.586 0.000 1.163 111 A CA 1.451 53.182 52.037 -0.509 0.000 0.652 111 A CB -0.611 18.049 19.000 -0.566 0.000 0.808 111 A HN 0.667 nan 8.150 nan 0.000 0.449 112 H N -1.372 117.464 119.070 -0.391 0.000 2.476 112 H HA 0.281 4.845 4.556 0.012 0.000 0.292 112 H C 0.100 175.320 175.328 -0.179 0.000 1.019 112 H CA 0.587 56.416 56.048 -0.364 0.000 1.330 112 H CB 0.225 29.521 29.762 -0.776 0.000 1.451 112 H HN 0.291 nan 8.280 nan 0.000 0.535 113 L N 2.780 123.979 121.223 -0.041 0.000 2.603 113 L HA 0.188 4.535 4.340 0.012 0.000 0.242 113 L C -1.681 175.212 176.870 0.039 0.000 1.169 113 L CA -1.540 53.321 54.840 0.035 0.000 1.029 113 L CB 1.387 43.501 42.059 0.091 0.000 1.361 113 L HN -0.037 nan 8.230 nan 0.000 0.439 114 P HA -0.237 nan 4.420 nan 0.000 0.214 114 P C 1.509 178.854 177.300 0.074 0.000 1.163 114 P CA 1.484 64.598 63.100 0.024 0.000 0.889 114 P CB 0.383 32.079 31.700 -0.007 0.000 0.790 115 A N -0.727 122.130 122.820 0.060 0.000 2.014 115 A HA -0.138 4.189 4.320 0.012 0.000 0.218 115 A C 1.955 179.587 177.584 0.080 0.000 1.163 115 A CA 1.369 53.443 52.037 0.061 0.000 0.652 115 A CB -0.943 18.082 19.000 0.042 0.000 0.808 115 A HN 0.121 nan 8.150 nan 0.000 0.449 116 E N -1.313 118.948 120.200 0.101 0.000 2.299 116 E HA 0.058 4.415 4.350 0.012 0.000 0.193 116 E C 0.303 176.995 176.600 0.153 0.000 0.998 116 E CA 0.132 56.599 56.400 0.112 0.000 0.851 116 E CB -0.185 29.582 29.700 0.112 0.000 0.795 116 E HN 0.541 nan 8.360 nan 0.000 0.492 117 F N 2.569 122.532 119.950 0.022 0.000 2.705 117 F HA 0.091 4.625 4.527 0.011 0.000 0.355 117 F C 0.358 176.185 175.800 0.046 0.000 1.172 117 F CA -0.459 57.555 58.000 0.024 0.000 1.332 117 F CB -0.756 38.231 39.000 -0.021 0.000 1.621 117 F HN -0.185 nan 8.300 nan 0.000 0.605 118 T N -0.223 114.298 114.554 -0.055 0.000 2.766 118 T HA 0.162 4.519 4.350 0.012 0.000 0.295 118 T C -1.496 173.104 174.700 -0.167 0.000 1.024 118 T CA -1.395 60.668 62.100 -0.062 0.000 1.018 118 T CB 0.837 69.688 68.868 -0.029 0.000 1.002 118 T HN 0.076 nan 8.240 nan 0.000 0.532 119 P HA -0.003 nan 4.420 nan 0.000 0.218 119 P C 1.464 178.698 177.300 -0.111 0.000 1.148 119 P CA 1.280 64.325 63.100 -0.092 0.000 0.822 119 P CB -0.277 31.396 31.700 -0.046 0.000 0.784 120 A N -0.905 121.864 122.820 -0.085 0.000 1.970 120 A HA -0.060 4.267 4.320 0.012 0.000 0.216 120 A C 2.166 179.708 177.584 -0.069 0.000 1.170 120 A CA 1.278 53.275 52.037 -0.065 0.000 0.645 120 A CB -1.346 17.630 19.000 -0.039 0.000 0.816 120 A HN 0.045 nan 8.150 nan 0.000 0.447 121 V N -0.804 119.050 119.914 -0.100 0.000 2.407 121 V HA -0.210 3.918 4.120 0.012 0.000 0.245 121 V C 2.319 178.342 176.094 -0.118 0.000 1.041 121 V CA 1.901 64.149 62.300 -0.086 0.000 1.040 121 V CB -1.223 30.560 31.823 -0.067 0.000 0.671 121 V HN 0.825 nan 8.190 nan 0.000 0.455 122 H N 0.801 119.574 119.070 -0.494 0.000 2.289 122 H HA -0.233 4.330 4.556 0.011 0.000 0.296 122 H C 2.296 177.533 175.328 -0.151 0.000 1.091 122 H CA 1.683 57.400 56.048 -0.551 0.000 1.274 122 H CB 0.066 29.358 29.762 -0.783 0.000 1.364 122 H HN 0.401 nan 8.280 nan 0.000 0.490 123 A N 0.157 122.939 122.820 -0.064 0.000 1.883 123 A HA -0.202 4.125 4.320 0.012 0.000 0.217 123 A C 2.625 180.224 177.584 0.026 0.000 1.186 123 A CA 1.992 53.994 52.037 -0.059 0.000 0.624 123 A CB -0.898 18.052 19.000 -0.084 0.000 0.822 123 A HN 0.515 nan 8.150 nan 0.000 0.444 124 S N -0.248 115.469 115.700 0.029 0.000 2.356 124 S HA -0.080 4.397 4.470 0.012 0.000 0.223 124 S C 1.830 176.512 174.600 0.136 0.000 1.032 124 S CA 1.381 59.617 58.200 0.060 0.000 1.005 124 S CB -0.471 62.746 63.200 0.028 0.000 0.867 124 S HN 0.492 nan 8.310 nan 0.000 0.449 125 L N 1.037 122.359 121.223 0.165 0.000 2.127 125 L HA -0.191 4.156 4.340 0.012 0.000 0.211 125 L C 2.320 179.366 176.870 0.293 0.000 1.089 125 L CA 1.442 56.447 54.840 0.274 0.000 0.757 125 L CB -0.478 41.766 42.059 0.308 0.000 0.899 125 L HN 0.300 nan 8.230 nan 0.000 0.434 126 D N -0.114 120.430 120.400 0.241 0.000 2.123 126 D HA -0.162 4.485 4.640 0.012 0.000 0.200 126 D C 2.192 178.568 176.300 0.127 0.000 0.976 126 D CA 1.124 55.242 54.000 0.198 0.000 0.831 126 D CB 0.196 41.110 40.800 0.191 0.000 0.974 126 D HN 0.044 nan 8.370 nan 0.000 0.469 127 K N -0.805 119.664 120.400 0.114 0.000 2.063 127 K HA -0.142 4.185 4.320 0.012 0.000 0.208 127 K C 2.011 178.675 176.600 0.107 0.000 1.048 127 K CA 1.037 57.374 56.287 0.083 0.000 0.928 127 K CB -0.305 32.239 32.500 0.074 0.000 0.713 127 K HN 0.210 nan 8.250 nan 0.000 0.442 128 F N 1.559 121.516 119.950 0.012 0.000 2.113 128 F HA -0.119 4.414 4.527 0.010 0.000 0.297 128 F C 1.680 177.469 175.800 -0.018 0.000 1.103 128 F CA 1.212 59.206 58.000 -0.010 0.000 1.248 128 F CB -0.248 38.745 39.000 -0.011 0.000 0.999 128 F HN -0.120 nan 8.300 nan 0.000 0.475 129 L N 0.147 121.264 121.223 -0.177 0.000 2.191 129 L HA -0.186 4.161 4.340 0.012 0.000 0.212 129 L C 2.720 179.465 176.870 -0.209 0.000 1.103 129 L CA 1.071 55.747 54.840 -0.273 0.000 0.769 129 L CB -1.099 40.941 42.059 -0.031 0.000 0.908 129 L HN 0.315 nan 8.230 nan 0.000 0.438 130 A N -0.748 122.003 122.820 -0.116 0.000 1.930 130 A HA -0.113 4.215 4.320 0.012 0.000 0.215 130 A C 2.470 179.964 177.584 -0.150 0.000 1.176 130 A CA 1.581 53.557 52.037 -0.102 0.000 0.632 130 A CB -0.361 18.612 19.000 -0.046 0.000 0.819 130 A HN 0.374 nan 8.150 nan 0.000 0.445 131 S N -0.146 115.461 115.700 -0.156 0.000 2.383 131 S HA -0.096 4.381 4.470 0.012 0.000 0.227 131 S C 1.801 176.263 174.600 -0.230 0.000 1.026 131 S CA 1.256 59.363 58.200 -0.154 0.000 0.981 131 S CB -0.407 62.738 63.200 -0.092 0.000 0.818 131 S HN 0.305 nan 8.310 nan 0.000 0.472 132 V N 1.871 121.575 119.914 -0.350 0.000 2.343 132 V HA -0.151 3.976 4.120 0.012 0.000 0.247 132 V C 2.482 178.387 176.094 -0.315 0.000 1.051 132 V CA 1.839 63.919 62.300 -0.368 0.000 1.036 132 V CB -0.857 30.650 31.823 -0.527 0.000 0.654 132 V HN 0.438 nan 8.190 nan 0.000 0.451 133 S N -0.495 115.025 115.700 -0.299 0.000 2.368 133 S HA -0.198 4.279 4.470 0.012 0.000 0.225 133 S C 2.093 176.391 174.600 -0.503 0.000 1.030 133 S CA 1.900 59.856 58.200 -0.407 0.000 0.999 133 S CB -0.386 62.690 63.200 -0.206 0.000 0.844 133 S HN 0.679 nan 8.310 nan 0.000 0.459 134 T N 2.076 116.434 114.554 -0.327 0.000 2.684 134 T HA -0.082 4.275 4.350 0.012 0.000 0.267 134 T C 1.919 176.455 174.700 -0.273 0.000 1.036 134 T CA 1.350 63.284 62.100 -0.278 0.000 1.148 134 T CB -0.438 68.320 68.868 -0.183 0.000 0.863 134 T HN 0.187 nan 8.240 nan 0.000 0.436 135 V N 1.451 121.220 119.914 -0.242 0.000 2.343 135 V HA -0.082 4.045 4.120 0.012 0.000 0.247 135 V C 2.438 178.397 176.094 -0.225 0.000 1.051 135 V CA 1.352 63.537 62.300 -0.192 0.000 1.036 135 V CB -0.606 31.127 31.823 -0.150 0.000 0.654 135 V HN 0.461 nan 8.190 nan 0.000 0.451 136 L N 0.621 121.641 121.223 -0.339 0.000 2.362 136 L HA -0.091 4.256 4.340 0.012 0.000 0.219 136 L C 2.131 178.763 176.870 -0.396 0.000 1.134 136 L CA 1.855 56.464 54.840 -0.384 0.000 0.807 136 L CB -0.601 41.114 42.059 -0.574 0.000 0.927 136 L HN 0.622 nan 8.230 nan 0.000 0.447 137 T N -6.054 108.188 114.554 -0.519 0.000 3.084 137 T HA 0.060 4.417 4.350 0.012 0.000 0.270 137 T C 1.575 176.101 174.700 -0.289 0.000 1.008 137 T CA 0.339 62.071 62.100 -0.613 0.000 0.900 137 T CB 0.235 68.519 68.868 -0.973 0.000 1.084 137 T HN 0.240 nan 8.240 nan 0.000 0.538 138 S N 1.920 117.522 115.700 -0.164 0.000 2.453 138 S HA 0.067 4.544 4.470 0.012 0.000 0.231 138 S C 1.498 176.095 174.600 -0.006 0.000 1.005 138 S CA 0.192 58.340 58.200 -0.087 0.000 0.949 138 S CB -0.395 62.756 63.200 -0.082 0.000 0.774 138 S HN 0.542 nan 8.310 nan 0.000 0.510 139 K N -0.312 120.111 120.400 0.039 0.000 2.397 139 K HA 0.296 4.623 4.320 0.012 0.000 0.202 139 K C 0.417 177.073 176.600 0.094 0.000 1.022 139 K CA -0.255 56.061 56.287 0.048 0.000 1.141 139 K CB -0.046 32.447 32.500 -0.010 0.000 0.857 139 K HN 0.183 nan 8.250 nan 0.000 0.514 140 Y N 2.012 122.262 120.300 -0.084 0.000 2.256 140 Y HA -0.217 4.339 4.550 0.011 0.000 0.288 140 Y C 0.996 176.901 175.900 0.008 0.000 1.155 140 Y CA 1.044 59.113 58.100 -0.051 0.000 1.203 140 Y CB 0.010 38.445 38.460 -0.042 0.000 0.980 140 Y HN 0.138 nan 8.280 nan 0.000 0.530 141 R N 0.000 120.591 120.500 0.151 0.000 2.786 141 R HA 0.000 4.347 4.340 0.012 0.000 0.208 141 R CA 0.000 56.161 56.100 0.101 0.000 0.921 141 R CB 0.000 30.354 30.300 0.090 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535