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 1yeo_1_A 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 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 L N 3.504 124.742 121.223 0.026 0.000 2.325 2 L HA 0.465 4.804 4.340 -0.002 0.000 0.284 2 L C 1.016 177.900 176.870 0.023 0.000 1.089 2 L CA 0.146 55.009 54.840 0.038 0.000 0.836 2 L CB 1.386 43.485 42.059 0.067 0.000 1.184 2 L HN 0.978 nan 8.230 nan 0.000 0.444 3 S N 3.820 119.529 115.700 0.015 0.000 2.634 3 S HA 0.328 4.797 4.470 -0.002 0.000 0.261 3 S C -1.778 172.826 174.600 0.007 0.000 1.271 3 S CA -1.115 57.090 58.200 0.008 0.000 0.985 3 S CB 1.141 64.343 63.200 0.003 0.000 0.968 3 S HN 0.358 nan 8.310 nan 0.000 0.568 4 P HA -0.025 nan 4.420 nan 0.000 0.215 4 P C 1.551 178.850 177.300 -0.001 0.000 1.153 4 P CA 1.978 65.080 63.100 0.002 0.000 0.853 4 P CB -0.300 31.401 31.700 0.001 0.000 0.788 5 A N -0.209 122.610 122.820 -0.002 0.000 1.898 5 A HA -0.206 4.113 4.320 -0.002 0.000 0.216 5 A C 2.028 179.608 177.584 -0.008 0.000 1.181 5 A CA 1.909 53.942 52.037 -0.005 0.000 0.620 5 A CB -1.387 17.610 19.000 -0.006 0.000 0.819 5 A HN 0.084 nan 8.150 nan 0.000 0.442 6 D N 0.011 120.409 120.400 -0.004 0.000 2.104 6 D HA -0.148 4.491 4.640 -0.002 0.000 0.194 6 D C 1.920 178.209 176.300 -0.017 0.000 0.994 6 D CA 1.522 55.520 54.000 -0.003 0.000 0.830 6 D CB -0.261 40.548 40.800 0.015 0.000 0.959 6 D HN 0.509 nan 8.370 nan 0.000 0.452 7 K N 0.019 120.411 120.400 -0.015 0.000 2.057 7 K HA -0.067 4.252 4.320 -0.002 0.000 0.207 7 K C 2.221 178.794 176.600 -0.044 0.000 1.049 7 K CA 1.173 57.439 56.287 -0.035 0.000 0.931 7 K CB -0.209 32.283 32.500 -0.013 0.000 0.714 7 K HN 0.025 nan 8.250 nan 0.000 0.440 8 T N 1.185 115.725 114.554 -0.024 0.000 2.720 8 T HA -0.139 4.210 4.350 -0.002 0.000 0.268 8 T C 1.517 176.205 174.700 -0.020 0.000 1.037 8 T CA 1.580 63.670 62.100 -0.018 0.000 1.144 8 T CB -0.345 68.518 68.868 -0.009 0.000 0.864 8 T HN 0.340 nan 8.240 nan 0.000 0.444 9 N N 0.191 118.877 118.700 -0.023 0.000 2.106 9 N HA -0.072 4.666 4.740 -0.002 0.000 0.188 9 N C 1.888 177.383 175.510 -0.024 0.000 1.029 9 N CA 0.877 53.917 53.050 -0.017 0.000 0.848 9 N CB -0.154 38.323 38.487 -0.018 0.000 1.007 9 N HN 0.102 nan 8.380 nan 0.000 0.423 10 V N 1.937 121.805 119.914 -0.076 0.000 2.343 10 V HA -0.229 3.890 4.120 -0.002 0.000 0.247 10 V C 2.085 178.118 176.094 -0.101 0.000 1.051 10 V CA 1.594 63.795 62.300 -0.164 0.000 1.036 10 V CB -0.373 31.196 31.823 -0.423 0.000 0.654 10 V HN 0.291 nan 8.190 nan 0.000 0.451 11 K N 0.197 120.549 120.400 -0.079 0.000 2.057 11 K HA -0.133 4.186 4.320 -0.002 0.000 0.207 11 K C 2.292 178.915 176.600 0.037 0.000 1.049 11 K CA 1.530 57.807 56.287 -0.017 0.000 0.931 11 K CB -0.412 32.076 32.500 -0.020 0.000 0.714 11 K HN 0.480 nan 8.250 nan 0.000 0.440 12 A N 1.567 124.402 122.820 0.025 0.000 1.898 12 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 12 A C 2.378 179.999 177.584 0.061 0.000 1.181 12 A CA 1.740 53.798 52.037 0.036 0.000 0.620 12 A CB -0.511 18.503 19.000 0.024 0.000 0.819 12 A HN 0.325 nan 8.150 nan 0.000 0.442 13 A N -1.695 121.174 122.820 0.082 0.000 1.897 13 A HA -0.123 4.196 4.320 -0.002 0.000 0.215 13 A C 2.133 179.807 177.584 0.150 0.000 1.181 13 A CA 1.134 53.242 52.037 0.120 0.000 0.620 13 A CB -0.846 18.245 19.000 0.153 0.000 0.821 13 A HN 0.797 nan 8.150 nan 0.000 0.443 14 W N 0.877 122.165 121.300 -0.019 0.000 2.374 14 W HA -0.130 4.530 4.660 -0.001 0.000 0.288 14 W C 2.097 178.613 176.519 -0.006 0.000 1.218 14 W CA 1.287 58.625 57.345 -0.012 0.000 1.245 14 W CB -0.315 29.107 29.460 -0.063 0.000 1.126 14 W HN 0.419 nan 8.180 nan 0.000 0.545 15 G N 0.989 109.858 108.800 0.115 0.000 2.491 15 G HA2 -0.308 3.650 3.960 -0.002 0.000 0.218 15 G HA3 -0.308 3.650 3.960 -0.002 0.000 0.218 15 G C 1.529 176.410 174.900 -0.031 0.000 1.180 15 G CA 0.904 46.024 45.100 0.033 0.000 0.774 15 G HN 0.073 nan 8.290 nan 0.000 0.562 16 K N 0.354 120.744 120.400 -0.015 0.000 2.442 16 K HA 0.075 4.394 4.320 -0.002 0.000 0.198 16 K C 2.445 179.011 176.600 -0.056 0.000 1.042 16 K CA 0.238 56.515 56.287 -0.016 0.000 0.958 16 K CB -0.048 32.465 32.500 0.021 0.000 0.766 16 K HN 0.316 nan 8.250 nan 0.000 0.474 17 V N 0.457 120.266 119.914 -0.176 0.000 2.323 17 V HA -0.126 3.993 4.120 -0.002 0.000 0.244 17 V C 1.787 177.693 176.094 -0.313 0.000 1.041 17 V CA 1.610 63.716 62.300 -0.324 0.000 1.025 17 V CB -0.954 30.391 31.823 -0.796 0.000 0.656 17 V HN 0.579 nan 8.190 nan 0.000 0.451 18 G N 0.499 109.126 108.800 -0.288 0.000 2.651 18 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.315 18 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.315 18 G C 1.048 175.789 174.900 -0.265 0.000 1.258 18 G CA 0.770 45.743 45.100 -0.211 0.000 1.002 18 G HN 1.204 nan 8.290 nan 0.000 0.551 19 A N -0.899 121.748 122.820 -0.288 0.000 2.235 19 A HA 0.290 4.609 4.320 -0.002 0.000 0.208 19 A C 1.666 178.968 177.584 -0.469 0.000 1.172 19 A CA 1.638 53.472 52.037 -0.338 0.000 0.786 19 A CB -0.391 18.411 19.000 -0.330 0.000 0.804 19 A HN 0.678 nan 8.150 nan 0.000 0.479 20 H N -1.052 117.768 119.070 -0.415 0.000 2.563 20 H HA 0.232 4.787 4.556 -0.002 0.000 0.264 20 H C 2.368 177.198 175.328 -0.829 0.000 0.957 20 H CA 0.644 56.313 56.048 -0.632 0.000 1.173 20 H CB -0.080 29.182 29.762 -0.834 0.000 1.420 20 H HN 0.537 nan 8.280 nan 0.000 0.551 21 A N 1.258 123.743 122.820 -0.557 0.000 1.881 21 A HA -0.256 4.063 4.320 -0.002 0.000 0.219 21 A C 2.790 180.261 177.584 -0.189 0.000 1.215 21 A CA 2.210 53.993 52.037 -0.424 0.000 0.648 21 A CB -1.400 17.448 19.000 -0.253 0.000 0.832 21 A HN 0.467 nan 8.150 nan 0.000 0.455 22 G N 0.102 108.828 108.800 -0.123 0.000 2.513 22 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.219 22 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.219 22 G C 1.455 176.337 174.900 -0.030 0.000 1.160 22 G CA 1.610 46.683 45.100 -0.045 0.000 0.767 22 G HN 0.898 nan 8.290 nan 0.000 0.571 23 E N -0.900 119.256 120.200 -0.075 0.000 2.110 23 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 23 E C 2.170 178.839 176.600 0.115 0.000 0.988 23 E CA 1.109 57.513 56.400 0.005 0.000 0.804 23 E CB -0.482 29.230 29.700 0.020 0.000 0.745 23 E HN 0.464 nan 8.360 nan 0.000 0.458 24 Y N 1.233 121.445 120.300 -0.147 0.000 2.242 24 Y HA 0.085 4.634 4.550 -0.002 0.000 0.291 24 Y C 2.749 178.602 175.900 -0.078 0.000 1.137 24 Y CA 0.895 58.882 58.100 -0.190 0.000 1.181 24 Y CB -1.163 37.147 38.460 -0.250 0.000 0.989 24 Y HN 0.245 nan 8.280 nan 0.000 0.527 25 G N -0.492 108.396 108.800 0.147 0.000 2.422 25 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.218 25 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.218 25 G C 1.920 176.857 174.900 0.062 0.000 1.140 25 G CA 1.004 46.169 45.100 0.108 0.000 0.775 25 G HN 0.443 nan 8.290 nan 0.000 0.545 26 A N 0.713 123.573 122.820 0.067 0.000 1.897 26 A HA 0.060 4.379 4.320 -0.002 0.000 0.215 26 A C 2.127 179.742 177.584 0.051 0.000 1.181 26 A CA 1.844 53.921 52.037 0.065 0.000 0.620 26 A CB -0.398 18.640 19.000 0.064 0.000 0.821 26 A HN 0.463 nan 8.150 nan 0.000 0.443 27 E N 0.135 120.364 120.200 0.047 0.000 2.110 27 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 27 E C 2.062 178.652 176.600 -0.017 0.000 0.988 27 E CA 1.049 57.466 56.400 0.027 0.000 0.804 27 E CB -0.272 29.434 29.700 0.010 0.000 0.745 27 E HN 0.501 nan 8.360 nan 0.000 0.458 28 A N 1.108 123.911 122.820 -0.028 0.000 1.908 28 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 28 A C 2.205 179.718 177.584 -0.118 0.000 1.181 28 A CA 1.261 53.263 52.037 -0.058 0.000 0.627 28 A CB -0.665 18.322 19.000 -0.023 0.000 0.818 28 A HN 0.338 nan 8.150 nan 0.000 0.445 29 L N -0.984 120.152 121.223 -0.145 0.000 2.093 29 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 29 L C 2.661 179.273 176.870 -0.430 0.000 1.085 29 L CA 1.774 56.387 54.840 -0.378 0.000 0.755 29 L CB -0.387 41.530 42.059 -0.238 0.000 0.904 29 L HN 0.632 nan 8.230 nan 0.000 0.435 30 E N 0.373 120.524 120.200 -0.082 0.000 2.047 30 E HA -0.224 4.125 4.350 -0.002 0.000 0.191 30 E C 2.342 178.949 176.600 0.013 0.000 0.987 30 E CA 0.943 57.389 56.400 0.077 0.000 0.799 30 E CB 0.083 29.870 29.700 0.144 0.000 0.752 30 E HN 0.326 nan 8.360 nan 0.000 0.449 31 R N 0.061 120.540 120.500 -0.036 0.000 2.117 31 R HA -0.171 4.168 4.340 -0.002 0.000 0.243 31 R C 2.546 178.819 176.300 -0.046 0.000 1.143 31 R CA 1.914 57.987 56.100 -0.046 0.000 0.968 31 R CB -0.377 29.888 30.300 -0.059 0.000 0.863 31 R HN 0.378 nan 8.270 nan 0.000 0.444 32 M N -0.078 119.465 119.600 -0.096 0.000 2.099 32 M HA -0.127 4.352 4.480 -0.002 0.000 0.262 32 M C 1.370 177.683 176.300 0.022 0.000 1.067 32 M CA 1.674 56.964 55.300 -0.017 0.000 1.124 32 M CB -0.003 32.488 32.600 -0.181 0.000 1.353 32 M HN -0.009 nan 8.290 nan 0.000 0.410 33 F N 0.869 120.844 119.950 0.041 0.000 2.161 33 F HA -0.184 4.342 4.527 -0.002 0.000 0.300 33 F C 2.105 177.909 175.800 0.006 0.000 1.089 33 F CA 1.284 59.294 58.000 0.017 0.000 1.282 33 F CB -1.054 37.928 39.000 -0.029 0.000 1.010 33 F HN 0.172 nan 8.300 nan 0.000 0.485 34 L N -1.650 119.655 121.223 0.137 0.000 2.127 34 L HA -0.111 4.228 4.340 -0.002 0.000 0.203 34 L C 2.412 179.236 176.870 -0.077 0.000 1.080 34 L CA 0.995 55.854 54.840 0.032 0.000 0.768 34 L CB -0.646 41.413 42.059 0.000 0.000 0.924 34 L HN -0.012 nan 8.230 nan 0.000 0.444 35 S N -0.693 114.887 115.700 -0.200 0.000 2.414 35 S HA 0.029 4.498 4.470 -0.002 0.000 0.227 35 S C 0.251 174.410 174.600 -0.737 0.000 1.022 35 S CA 0.845 58.716 58.200 -0.549 0.000 0.958 35 S CB 0.048 62.738 63.200 -0.850 0.000 0.797 35 S HN 0.173 nan 8.310 nan 0.000 0.493 36 F N 0.608 120.597 119.950 0.066 0.000 2.550 36 F HA 0.406 4.933 4.527 -0.001 0.000 0.348 36 F C -2.358 173.507 175.800 0.108 0.000 1.219 36 F CA -2.412 55.632 58.000 0.073 0.000 1.203 36 F CB 1.075 40.112 39.000 0.062 0.000 1.436 36 F HN -0.065 nan 8.300 nan 0.000 0.541 37 P HA -0.155 nan 4.420 nan 0.000 0.221 37 P C 1.775 179.187 177.300 0.187 0.000 1.145 37 P CA 1.543 64.747 63.100 0.174 0.000 0.795 37 P CB -0.075 31.684 31.700 0.099 0.000 0.775 38 T N -3.895 110.775 114.554 0.193 0.000 2.929 38 T HA -0.146 4.203 4.350 -0.002 0.000 0.271 38 T C 1.644 176.476 174.700 0.221 0.000 1.085 38 T CA 1.788 63.985 62.100 0.161 0.000 1.125 38 T CB -1.747 67.206 68.868 0.141 0.000 0.874 38 T HN 0.227 nan 8.240 nan 0.000 0.494 39 T N -0.129 114.612 114.554 0.311 0.000 3.051 39 T HA 0.067 4.416 4.350 -0.002 0.000 0.269 39 T C 1.719 176.748 174.700 0.547 0.000 1.127 39 T CA 0.541 62.903 62.100 0.435 0.000 1.107 39 T CB -0.440 68.651 68.868 0.371 0.000 0.898 39 T HN 0.461 nan 8.240 nan 0.000 0.517 40 K N 1.302 121.921 120.400 0.365 0.000 2.365 40 K HA -0.031 4.287 4.320 -0.002 0.000 0.199 40 K C 2.625 179.324 176.600 0.165 0.000 1.045 40 K CA 1.404 57.818 56.287 0.211 0.000 0.962 40 K CB -0.400 32.104 32.500 0.008 0.000 0.759 40 K HN 0.667 nan 8.250 nan 0.000 0.469 41 T N -1.377 113.225 114.554 0.079 0.000 2.897 41 T HA -0.189 4.160 4.350 -0.002 0.000 0.271 41 T C 1.558 176.131 174.700 -0.211 0.000 1.084 41 T CA 1.043 63.077 62.100 -0.111 0.000 1.123 41 T CB -0.383 68.342 68.868 -0.238 0.000 0.865 41 T HN 0.192 nan 8.240 nan 0.000 0.496 42 Y N 0.150 120.471 120.300 0.035 0.000 2.546 42 Y HA 0.380 4.929 4.550 -0.002 0.000 0.287 42 Y C 0.560 176.174 175.900 -0.478 0.000 1.158 42 Y CA -0.543 57.434 58.100 -0.205 0.000 1.307 42 Y CB 0.005 38.285 38.460 -0.300 0.000 1.036 42 Y HN 0.254 nan 8.280 nan 0.000 0.532 43 F N -0.109 119.803 119.950 -0.064 0.000 2.761 43 F HA 0.340 4.866 4.527 -0.002 0.000 0.367 43 F C -1.796 173.881 175.800 -0.206 0.000 1.386 43 F CA -2.252 55.548 58.000 -0.334 0.000 1.177 43 F CB 0.451 39.060 39.000 -0.651 0.000 1.092 43 F HN -0.114 nan 8.300 nan 0.000 0.517 44 P HA -0.188 nan 4.420 nan 0.000 0.221 44 P C 1.438 178.820 177.300 0.137 0.000 1.150 44 P CA 1.619 64.769 63.100 0.082 0.000 0.800 44 P CB -0.177 31.562 31.700 0.065 0.000 0.787 45 H N -2.514 116.614 119.070 0.097 0.000 2.555 45 H HA 0.103 4.658 4.556 -0.002 0.000 0.269 45 H C 0.091 175.598 175.328 0.299 0.000 0.988 45 H CA -0.183 55.958 56.048 0.155 0.000 1.178 45 H CB -0.795 29.050 29.762 0.140 0.000 1.373 45 H HN 0.007 nan 8.280 nan 0.000 0.588 46 F N 2.251 121.995 119.950 -0.343 0.000 2.379 46 F HA 0.188 4.714 4.527 -0.002 0.000 0.332 46 F C 0.679 176.386 175.800 -0.154 0.000 1.096 46 F CA -1.611 56.230 58.000 -0.265 0.000 1.105 46 F CB 1.024 39.865 39.000 -0.265 0.000 1.189 46 F HN 0.011 nan 8.300 nan 0.000 0.515 47 D N 3.301 123.689 120.400 -0.020 0.000 2.338 47 D HA 0.103 4.741 4.640 -0.002 0.000 0.255 47 D C 0.212 176.488 176.300 -0.040 0.000 1.237 47 D CA 0.230 54.207 54.000 -0.039 0.000 0.883 47 D CB 0.487 41.246 40.800 -0.069 0.000 1.087 47 D HN 0.451 nan 8.370 nan 0.000 0.485 48 L N 3.153 124.339 121.223 -0.061 0.000 2.791 48 L HA 0.078 4.417 4.340 -0.002 0.000 0.239 48 L C 0.900 177.750 176.870 -0.034 0.000 1.203 48 L CA -0.197 54.574 54.840 -0.114 0.000 1.002 48 L CB -0.263 41.639 42.059 -0.261 0.000 1.295 48 L HN 0.302 nan 8.230 nan 0.000 0.504 49 S N -2.261 113.439 115.700 0.001 0.000 2.632 49 S HA 0.144 4.613 4.470 -0.002 0.000 0.267 49 S C -0.008 174.647 174.600 0.091 0.000 1.276 49 S CA -0.484 57.743 58.200 0.044 0.000 0.998 49 S CB 1.078 64.297 63.200 0.031 0.000 0.953 49 S HN 0.308 nan 8.310 nan 0.000 0.547 50 H N 0.471 119.550 119.070 0.016 0.000 3.107 50 H HA 0.384 4.939 4.556 -0.002 0.000 0.301 50 H C 1.540 176.880 175.328 0.019 0.000 0.981 50 H CA 1.510 57.573 56.048 0.024 0.000 1.443 50 H CB -0.358 29.415 29.762 0.018 0.000 1.479 50 H HN 1.173 nan 8.280 nan 0.000 0.564 51 G N 2.968 111.588 108.800 -0.300 0.000 2.194 51 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.236 51 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.236 51 G C 0.527 175.367 174.900 -0.101 0.000 0.987 51 G CA 0.321 45.273 45.100 -0.247 0.000 0.635 51 G HN 0.996 nan 8.290 nan 0.000 0.520 52 S N 0.685 116.354 115.700 -0.052 0.000 2.810 52 S HA 0.350 4.819 4.470 -0.002 0.000 0.329 52 S C 1.885 176.458 174.600 -0.046 0.000 1.231 52 S CA 0.874 59.050 58.200 -0.040 0.000 1.042 52 S CB 0.771 63.957 63.200 -0.024 0.000 0.756 52 S HN 1.818 nan 8.310 nan 0.000 0.504 53 A N 4.328 127.114 122.820 -0.058 0.000 2.015 53 A HA -0.061 4.258 4.320 -0.002 0.000 0.219 53 A C 2.167 179.706 177.584 -0.074 0.000 1.163 53 A CA 1.466 53.471 52.037 -0.054 0.000 0.646 53 A CB -0.593 18.377 19.000 -0.051 0.000 0.806 53 A HN 0.954 nan 8.150 nan 0.000 0.448 54 Q N -0.492 119.224 119.800 -0.141 0.000 2.079 54 Q HA -0.106 4.233 4.340 -0.002 0.000 0.200 54 Q C 1.979 177.895 176.000 -0.141 0.000 0.974 54 Q CA 1.673 57.307 55.803 -0.281 0.000 0.840 54 Q CB -0.142 28.260 28.738 -0.561 0.000 0.898 54 Q HN 0.464 nan 8.270 nan 0.000 0.430 55 V N 1.011 120.919 119.914 -0.009 0.000 2.358 55 V HA -0.242 3.877 4.120 -0.002 0.000 0.246 55 V C 2.217 178.404 176.094 0.156 0.000 1.047 55 V CA 1.477 63.879 62.300 0.171 0.000 1.035 55 V CB -0.411 31.516 31.823 0.173 0.000 0.658 55 V HN 0.233 nan 8.190 nan 0.000 0.452 56 K N 0.715 121.159 120.400 0.072 0.000 2.026 56 K HA -0.090 4.229 4.320 -0.002 0.000 0.208 56 K C 2.278 178.920 176.600 0.071 0.000 1.048 56 K CA 1.593 57.914 56.287 0.056 0.000 0.929 56 K CB -1.183 31.326 32.500 0.015 0.000 0.713 56 K HN 0.518 nan 8.250 nan 0.000 0.439 57 G N 0.122 108.960 108.800 0.063 0.000 2.440 57 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.218 57 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.218 57 G C 1.586 176.577 174.900 0.153 0.000 1.154 57 G CA 1.342 46.487 45.100 0.075 0.000 0.767 57 G HN 0.410 nan 8.290 nan 0.000 0.552 58 H N 0.512 119.653 119.070 0.118 0.000 2.372 58 H HA 0.094 4.649 4.556 -0.002 0.000 0.301 58 H C 2.708 178.145 175.328 0.182 0.000 1.065 58 H CA 1.569 57.751 56.048 0.224 0.000 1.364 58 H CB -0.552 29.467 29.762 0.429 0.000 1.406 58 H HN 0.207 nan 8.280 nan 0.000 0.521 59 G N 0.562 109.438 108.800 0.125 0.000 2.469 59 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.220 59 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.220 59 G C 1.729 176.642 174.900 0.023 0.000 1.136 59 G CA 1.052 46.181 45.100 0.048 0.000 0.759 59 G HN 0.470 nan 8.290 nan 0.000 0.562 60 K N 0.492 120.914 120.400 0.036 0.000 2.057 60 K HA -0.040 4.279 4.320 -0.002 0.000 0.207 60 K C 2.441 179.059 176.600 0.029 0.000 1.049 60 K CA 1.327 57.633 56.287 0.032 0.000 0.931 60 K CB -0.171 32.347 32.500 0.031 0.000 0.714 60 K HN 0.222 nan 8.250 nan 0.000 0.440 61 K N 0.115 120.521 120.400 0.009 0.000 2.097 61 K HA -0.088 4.231 4.320 -0.002 0.000 0.206 61 K C 1.945 178.532 176.600 -0.021 0.000 1.049 61 K CA 1.292 57.584 56.287 0.007 0.000 0.933 61 K CB 0.058 32.578 32.500 0.033 0.000 0.717 61 K HN 0.005 nan 8.250 nan 0.000 0.442 62 V N 1.150 121.009 119.914 -0.092 0.000 2.358 62 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 62 V C 2.300 178.431 176.094 0.061 0.000 1.047 62 V CA 1.983 64.256 62.300 -0.044 0.000 1.035 62 V CB -0.550 31.226 31.823 -0.080 0.000 0.658 62 V HN 0.334 nan 8.190 nan 0.000 0.452 63 A N -0.199 122.691 122.820 0.117 0.000 1.930 63 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 63 A C 1.975 179.702 177.584 0.239 0.000 1.175 63 A CA 1.887 54.082 52.037 0.262 0.000 0.627 63 A CB -0.539 18.599 19.000 0.230 0.000 0.815 63 A HN 0.523 nan 8.150 nan 0.000 0.443 64 D N 0.113 120.593 120.400 0.133 0.000 2.144 64 D HA -0.020 4.619 4.640 -0.002 0.000 0.200 64 D C 2.215 178.560 176.300 0.075 0.000 0.978 64 D CA 1.384 55.448 54.000 0.108 0.000 0.833 64 D CB -0.379 40.463 40.800 0.071 0.000 0.961 64 D HN 0.416 nan 8.370 nan 0.000 0.470 65 A N 0.567 123.419 122.820 0.053 0.000 1.933 65 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 65 A C 2.363 179.934 177.584 -0.021 0.000 1.175 65 A CA 0.891 52.940 52.037 0.020 0.000 0.628 65 A CB -0.691 18.318 19.000 0.015 0.000 0.814 65 A HN 0.202 nan 8.150 nan 0.000 0.444 66 L N -0.971 120.227 121.223 -0.042 0.000 2.056 66 L HA -0.134 4.204 4.340 -0.002 0.000 0.207 66 L C 2.792 179.485 176.870 -0.295 0.000 1.078 66 L CA 1.666 56.388 54.840 -0.196 0.000 0.749 66 L CB -0.910 40.934 42.059 -0.357 0.000 0.901 66 L HN 0.324 nan 8.230 nan 0.000 0.433 67 T N -0.546 113.939 114.554 -0.116 0.000 2.699 67 T HA -0.239 4.110 4.350 -0.002 0.000 0.268 67 T C 1.683 176.350 174.700 -0.054 0.000 1.036 67 T CA 1.976 64.074 62.100 -0.004 0.000 1.147 67 T CB -0.367 68.657 68.868 0.260 0.000 0.862 67 T HN 0.277 nan 8.240 nan 0.000 0.446 68 N N 0.912 119.591 118.700 -0.036 0.000 2.244 68 N HA 0.018 4.757 4.740 -0.002 0.000 0.183 68 N C 1.853 177.330 175.510 -0.055 0.000 1.016 68 N CA 1.137 54.148 53.050 -0.065 0.000 0.866 68 N CB -0.335 38.144 38.487 -0.014 0.000 0.980 68 N HN 0.374 nan 8.380 nan 0.000 0.430 69 A N -0.227 122.582 122.820 -0.019 0.000 1.898 69 A HA -0.051 4.268 4.320 -0.002 0.000 0.216 69 A C 2.339 179.975 177.584 0.087 0.000 1.181 69 A CA 1.382 53.449 52.037 0.051 0.000 0.620 69 A CB -0.824 18.194 19.000 0.030 0.000 0.819 69 A HN 0.159 nan 8.150 nan 0.000 0.442 70 V N -0.067 119.835 119.914 -0.019 0.000 2.343 70 V HA -0.249 3.870 4.120 -0.002 0.000 0.247 70 V C 3.039 179.087 176.094 -0.076 0.000 1.051 70 V CA 1.909 64.132 62.300 -0.128 0.000 1.036 70 V CB -1.177 30.463 31.823 -0.305 0.000 0.654 70 V HN 0.606 nan 8.190 nan 0.000 0.451 71 A N -1.359 121.394 122.820 -0.110 0.000 2.019 71 A HA -0.188 4.130 4.320 -0.002 0.000 0.219 71 A C 1.561 179.045 177.584 -0.166 0.000 1.164 71 A CA 1.495 53.428 52.037 -0.173 0.000 0.644 71 A CB -0.461 18.365 19.000 -0.290 0.000 0.805 71 A HN 0.675 nan 8.150 nan 0.000 0.449 72 H N -1.192 117.886 119.070 0.013 0.000 2.505 72 H HA 0.260 4.815 4.556 -0.002 0.000 0.260 72 H C 1.197 176.539 175.328 0.023 0.000 1.232 72 H CA -0.183 55.873 56.048 0.014 0.000 0.991 72 H CB 0.221 29.989 29.762 0.011 0.000 1.729 72 H HN 0.160 nan 8.280 nan 0.000 0.561 73 V N 0.317 120.307 119.914 0.126 0.000 2.720 73 V HA -0.168 3.951 4.120 -0.002 0.000 0.256 73 V C 1.125 177.270 176.094 0.086 0.000 1.082 73 V CA 1.945 64.310 62.300 0.109 0.000 1.101 73 V CB 0.177 32.037 31.823 0.062 0.000 0.693 73 V HN 0.439 nan 8.190 nan 0.000 0.479 74 D N -0.585 119.860 120.400 0.074 0.000 2.339 74 D HA 0.044 4.682 4.640 -0.002 0.000 0.217 74 D C 0.433 176.747 176.300 0.023 0.000 1.050 74 D CA 0.618 54.644 54.000 0.043 0.000 0.856 74 D CB 0.460 41.280 40.800 0.034 0.000 0.922 74 D HN 0.553 nan 8.370 nan 0.000 0.518 75 D N -0.207 120.210 120.400 0.028 0.000 3.007 75 D HA 0.134 4.772 4.640 -0.002 0.000 0.363 75 D C 1.478 177.777 176.300 -0.001 0.000 1.474 75 D CA -0.088 53.904 54.000 -0.013 0.000 0.767 75 D CB 0.127 40.881 40.800 -0.077 0.000 1.227 75 D HN -0.190 nan 8.370 nan 0.000 0.471 76 M N 0.081 119.693 119.600 0.020 0.000 2.108 76 M HA -0.041 4.438 4.480 -0.002 0.000 0.261 76 M C -0.801 175.486 176.300 -0.022 0.000 1.066 76 M CA 1.680 56.986 55.300 0.010 0.000 1.107 76 M CB -1.156 31.438 32.600 -0.012 0.000 1.356 76 M HN 0.098 nan 8.290 nan 0.000 0.406 77 P HA -0.115 nan 4.420 nan 0.000 0.218 77 P C 0.782 178.063 177.300 -0.030 0.000 1.148 77 P CA 1.245 64.321 63.100 -0.041 0.000 0.822 77 P CB -0.159 31.518 31.700 -0.038 0.000 0.784 78 N N -1.116 117.567 118.700 -0.029 0.000 2.387 78 N HA 0.053 4.792 4.740 -0.002 0.000 0.176 78 N C 1.668 177.166 175.510 -0.020 0.000 1.022 78 N CA 0.924 53.957 53.050 -0.029 0.000 0.883 78 N CB -0.462 37.997 38.487 -0.046 0.000 1.019 78 N HN 0.012 nan 8.380 nan 0.000 0.435 79 A N 0.931 123.743 122.820 -0.013 0.000 2.015 79 A HA 0.025 4.344 4.320 -0.002 0.000 0.219 79 A C 1.889 179.501 177.584 0.047 0.000 1.163 79 A CA 0.890 52.953 52.037 0.043 0.000 0.646 79 A CB -0.351 18.734 19.000 0.142 0.000 0.806 79 A HN 0.194 nan 8.150 nan 0.000 0.448 80 L N -1.052 120.179 121.223 0.013 0.000 2.700 80 L HA 0.120 4.459 4.340 -0.002 0.000 0.234 80 L C 2.211 179.080 176.870 -0.002 0.000 1.156 80 L CA 0.220 55.057 54.840 -0.004 0.000 0.946 80 L CB 0.113 42.144 42.059 -0.048 0.000 1.216 80 L HN 0.365 nan 8.230 nan 0.000 0.493 81 S N 0.878 116.582 115.700 0.007 0.000 2.365 81 S HA -0.278 4.191 4.470 -0.002 0.000 0.225 81 S C 2.228 176.850 174.600 0.035 0.000 1.039 81 S CA 1.890 60.098 58.200 0.012 0.000 1.033 81 S CB 0.061 63.269 63.200 0.014 0.000 0.887 81 S HN 0.549 nan 8.310 nan 0.000 0.447 82 A N 0.832 123.680 122.820 0.047 0.000 1.940 82 A HA 0.003 4.322 4.320 -0.002 0.000 0.219 82 A C 2.169 179.810 177.584 0.094 0.000 1.176 82 A CA 1.405 53.483 52.037 0.068 0.000 0.631 82 A CB -0.697 18.343 19.000 0.067 0.000 0.814 82 A HN 0.569 nan 8.150 nan 0.000 0.446 83 L N -0.763 120.513 121.223 0.088 0.000 2.217 83 L HA -0.096 4.243 4.340 -0.002 0.000 0.211 83 L C 2.863 179.825 176.870 0.154 0.000 1.107 83 L CA 1.145 56.070 54.840 0.141 0.000 0.783 83 L CB -0.208 41.895 42.059 0.073 0.000 0.919 83 L HN 0.529 nan 8.230 nan 0.000 0.442 84 S N -0.168 115.564 115.700 0.053 0.000 2.357 84 S HA -0.186 4.283 4.470 -0.002 0.000 0.221 84 S C 1.620 176.246 174.600 0.044 0.000 1.031 84 S CA 1.423 59.629 58.200 0.008 0.000 0.982 84 S CB -0.111 63.065 63.200 -0.041 0.000 0.853 84 S HN 0.383 nan 8.310 nan 0.000 0.458 85 D N 1.582 122.029 120.400 0.079 0.000 2.116 85 D HA -0.105 4.534 4.640 -0.002 0.000 0.193 85 D C 2.004 178.389 176.300 0.141 0.000 0.998 85 D CA 0.939 55.023 54.000 0.140 0.000 0.836 85 D CB -0.665 40.231 40.800 0.161 0.000 0.951 85 D HN 0.329 nan 8.370 nan 0.000 0.449 86 L N 0.111 121.421 121.223 0.146 0.000 1.989 86 L HA -0.262 4.077 4.340 -0.002 0.000 0.211 86 L C 2.341 179.244 176.870 0.054 0.000 1.071 86 L CA 1.756 56.661 54.840 0.109 0.000 0.749 86 L CB -0.239 41.901 42.059 0.135 0.000 0.890 86 L HN 0.148 nan 8.230 nan 0.000 0.431 87 H N -1.117 117.993 119.070 0.067 0.000 2.363 87 H HA -0.013 4.542 4.556 -0.002 0.000 0.301 87 H C 2.062 177.442 175.328 0.086 0.000 1.074 87 H CA 1.466 57.568 56.048 0.091 0.000 1.354 87 H CB -0.094 29.772 29.762 0.173 0.000 1.397 87 H HN 0.427 nan 8.280 nan 0.000 0.516 88 A N -0.414 122.485 122.820 0.130 0.000 1.903 88 A HA -0.070 4.249 4.320 -0.002 0.000 0.213 88 A C 1.572 179.179 177.584 0.038 0.000 1.185 88 A CA 1.279 53.357 52.037 0.068 0.000 0.628 88 A CB -0.355 18.545 19.000 -0.167 0.000 0.830 88 A HN 0.512 nan 8.150 nan 0.000 0.446 89 H N -1.941 117.197 119.070 0.113 0.000 2.553 89 H HA 0.189 4.744 4.556 -0.002 0.000 0.276 89 H C 2.040 177.397 175.328 0.048 0.000 0.979 89 H CA 0.972 57.056 56.048 0.061 0.000 1.268 89 H CB 0.483 30.266 29.762 0.036 0.000 1.450 89 H HN 0.365 nan 8.280 nan 0.000 0.527 90 K N 0.761 121.254 120.400 0.156 0.000 2.157 90 K HA 0.070 4.389 4.320 -0.002 0.000 0.207 90 K C 1.684 178.315 176.600 0.052 0.000 1.030 90 K CA 0.269 56.605 56.287 0.081 0.000 0.965 90 K CB 0.227 32.755 32.500 0.047 0.000 0.877 90 K HN 0.116 nan 8.250 nan 0.000 0.460 91 L N 0.603 121.835 121.223 0.015 0.000 2.217 91 L HA 0.044 4.383 4.340 -0.002 0.000 0.211 91 L C 0.295 177.233 176.870 0.113 0.000 1.107 91 L CA 0.406 55.245 54.840 -0.002 0.000 0.783 91 L CB -0.182 41.785 42.059 -0.153 0.000 0.919 91 L HN 0.237 nan 8.230 nan 0.000 0.442 92 R N -0.376 120.228 120.500 0.173 0.000 3.267 92 R HA -0.124 4.214 4.340 -0.002 0.000 0.254 92 R C -0.929 175.566 176.300 0.325 0.000 0.993 92 R CA 0.072 56.381 56.100 0.348 0.000 0.670 92 R CB -2.073 28.414 30.300 0.311 0.000 1.125 92 R HN 0.014 nan 8.270 nan 0.000 0.434 93 V N 1.149 121.111 119.914 0.080 0.000 2.455 93 V HA 0.056 4.175 4.120 -0.002 0.000 0.273 93 V C 1.062 176.988 176.094 -0.280 0.000 1.045 93 V CA -0.402 61.763 62.300 -0.225 0.000 0.976 93 V CB 1.323 32.923 31.823 -0.371 0.000 0.993 93 V HN 0.302 nan 8.190 nan 0.000 0.475 94 D N 6.913 127.193 120.400 -0.199 0.000 2.493 94 D HA 0.038 4.677 4.640 -0.002 0.000 0.240 94 D C -1.515 174.679 176.300 -0.177 0.000 1.142 94 D CA -1.148 52.662 54.000 -0.316 0.000 0.872 94 D CB 1.947 42.743 40.800 -0.007 0.000 1.173 94 D HN 0.262 nan 8.370 nan 0.000 0.467 95 P HA -0.187 nan 4.420 nan 0.000 0.217 95 P C 1.577 178.923 177.300 0.077 0.000 1.148 95 P CA 1.025 64.122 63.100 -0.005 0.000 0.828 95 P CB 0.017 31.650 31.700 -0.112 0.000 0.783 96 V N -2.348 117.570 119.914 0.006 0.000 2.469 96 V HA -0.297 3.822 4.120 -0.002 0.000 0.251 96 V C 1.615 177.687 176.094 -0.037 0.000 1.064 96 V CA 2.268 64.561 62.300 -0.013 0.000 1.066 96 V CB -2.017 29.791 31.823 -0.026 0.000 0.667 96 V HN 0.052 nan 8.190 nan 0.000 0.461 97 N N 0.408 119.077 118.700 -0.051 0.000 2.309 97 N HA -0.001 4.738 4.740 -0.002 0.000 0.182 97 N C 1.451 176.814 175.510 -0.246 0.000 1.018 97 N CA 1.636 54.586 53.050 -0.167 0.000 0.876 97 N CB -0.450 37.889 38.487 -0.246 0.000 0.972 97 N HN 0.558 nan 8.380 nan 0.000 0.434 98 F N 1.336 121.205 119.950 -0.134 0.000 2.186 98 F HA -0.030 4.496 4.527 -0.001 0.000 0.299 98 F C 2.047 177.784 175.800 -0.104 0.000 1.090 98 F CA 0.975 58.903 58.000 -0.120 0.000 1.307 98 F CB -0.108 38.809 39.000 -0.139 0.000 1.019 98 F HN -0.061 nan 8.300 nan 0.000 0.489 99 K N 0.191 120.622 120.400 0.053 0.000 2.147 99 K HA -0.126 4.193 4.320 -0.002 0.000 0.205 99 K C 1.933 178.492 176.600 -0.068 0.000 1.049 99 K CA 1.145 57.425 56.287 -0.010 0.000 0.936 99 K CB -0.324 32.148 32.500 -0.046 0.000 0.722 99 K HN 0.321 nan 8.250 nan 0.000 0.446 100 L N 0.284 121.402 121.223 -0.175 0.000 2.095 100 L HA -0.124 4.215 4.340 -0.002 0.000 0.204 100 L C 2.324 179.146 176.870 -0.079 0.000 1.080 100 L CA 0.300 54.958 54.840 -0.303 0.000 0.759 100 L CB -0.374 41.344 42.059 -0.568 0.000 0.914 100 L HN 0.129 nan 8.230 nan 0.000 0.439 101 L N -0.542 120.628 121.223 -0.089 0.000 2.056 101 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 101 L C 2.557 179.430 176.870 0.006 0.000 1.078 101 L CA 1.697 56.501 54.840 -0.060 0.000 0.749 101 L CB -0.544 41.439 42.059 -0.127 0.000 0.901 101 L HN 0.059 nan 8.230 nan 0.000 0.433 102 S N -1.134 114.585 115.700 0.033 0.000 2.359 102 S HA -0.288 4.181 4.470 -0.002 0.000 0.224 102 S C 1.963 176.631 174.600 0.114 0.000 1.035 102 S CA 1.514 59.759 58.200 0.074 0.000 1.018 102 S CB -0.640 62.607 63.200 0.078 0.000 0.876 102 S HN 0.793 nan 8.310 nan 0.000 0.448 103 H N 0.536 119.630 119.070 0.040 0.000 2.352 103 H HA -0.087 4.468 4.556 -0.002 0.000 0.299 103 H C 2.091 177.468 175.328 0.082 0.000 1.097 103 H CA 1.817 57.911 56.048 0.076 0.000 1.311 103 H CB -0.797 29.008 29.762 0.071 0.000 1.377 103 H HN 0.376 nan 8.280 nan 0.000 0.504 104 C N -0.094 119.179 119.300 -0.045 0.000 2.435 104 C HA -0.008 4.450 4.460 -0.002 0.000 0.279 104 C C 2.975 177.896 174.990 -0.116 0.000 1.321 104 C CA 0.658 59.604 59.018 -0.119 0.000 1.752 104 C CB -1.125 26.618 27.740 0.005 0.000 1.959 104 C HN 0.565 nan 8.230 nan 0.000 0.500 105 L N 0.096 121.298 121.223 -0.035 0.000 2.027 105 L HA -0.147 4.192 4.340 -0.002 0.000 0.206 105 L C 2.522 179.379 176.870 -0.021 0.000 1.074 105 L CA 1.417 56.265 54.840 0.013 0.000 0.745 105 L CB -0.442 41.682 42.059 0.109 0.000 0.898 105 L HN 0.363 nan 8.230 nan 0.000 0.433 106 L N -1.227 119.991 121.223 -0.008 0.000 2.083 106 L HA -0.218 4.121 4.340 -0.002 0.000 0.209 106 L C 2.452 179.153 176.870 -0.282 0.000 1.083 106 L CA 0.838 55.667 54.840 -0.017 0.000 0.752 106 L CB -0.479 41.663 42.059 0.137 0.000 0.899 106 L HN 0.092 nan 8.230 nan 0.000 0.433 107 V N -0.705 119.021 119.914 -0.313 0.000 2.307 107 V HA -0.276 3.843 4.120 -0.002 0.000 0.245 107 V C 2.535 178.432 176.094 -0.328 0.000 1.045 107 V CA 2.322 64.412 62.300 -0.350 0.000 1.024 107 V CB -0.735 30.880 31.823 -0.347 0.000 0.651 107 V HN 0.470 nan 8.190 nan 0.000 0.449 108 T N 0.721 115.113 114.554 -0.269 0.000 2.720 108 T HA -0.138 4.211 4.350 -0.002 0.000 0.268 108 T C 1.857 176.315 174.700 -0.403 0.000 1.037 108 T CA 1.593 63.520 62.100 -0.289 0.000 1.144 108 T CB -0.299 68.414 68.868 -0.259 0.000 0.864 108 T HN 0.315 nan 8.240 nan 0.000 0.444 109 L N 0.682 121.681 121.223 -0.374 0.000 2.093 109 L HA -0.021 4.318 4.340 -0.002 0.000 0.208 109 L C 3.095 179.660 176.870 -0.507 0.000 1.085 109 L CA 1.135 55.761 54.840 -0.355 0.000 0.755 109 L CB -0.820 41.180 42.059 -0.098 0.000 0.904 109 L HN 0.241 nan 8.230 nan 0.000 0.435 110 A N 0.412 122.720 122.820 -0.854 0.000 1.902 110 A HA -0.114 4.204 4.320 -0.002 0.000 0.217 110 A C 2.500 179.819 177.584 -0.441 0.000 1.181 110 A CA 1.667 53.121 52.037 -0.971 0.000 0.623 110 A CB -0.571 17.779 19.000 -1.083 0.000 0.818 110 A HN 0.387 nan 8.150 nan 0.000 0.443 111 A N -2.170 120.445 122.820 -0.341 0.000 2.066 111 A HA -0.080 4.239 4.320 -0.002 0.000 0.218 111 A C 1.913 179.341 177.584 -0.261 0.000 1.157 111 A CA 1.317 53.206 52.037 -0.247 0.000 0.670 111 A CB -0.602 18.279 19.000 -0.198 0.000 0.804 111 A HN 0.708 nan 8.150 nan 0.000 0.453 112 H N -2.722 116.145 119.070 -0.339 0.000 2.729 112 H HA 0.259 4.814 4.556 -0.002 0.000 0.263 112 H C -0.486 174.739 175.328 -0.172 0.000 0.961 112 H CA 0.208 56.083 56.048 -0.289 0.000 1.217 112 H CB 0.711 30.162 29.762 -0.517 0.000 1.447 112 H HN 0.280 nan 8.280 nan 0.000 0.496 113 L N 2.333 123.522 121.223 -0.057 0.000 2.892 113 L HA 0.237 4.576 4.340 -0.002 0.000 0.251 113 L C -1.713 175.174 176.870 0.027 0.000 1.339 113 L CA -1.515 53.330 54.840 0.008 0.000 0.900 113 L CB 1.302 43.398 42.059 0.061 0.000 1.246 113 L HN -0.068 nan 8.230 nan 0.000 0.524 114 P HA -0.230 nan 4.420 nan 0.000 0.216 114 P C 1.459 178.794 177.300 0.059 0.000 1.157 114 P CA 1.769 64.877 63.100 0.013 0.000 0.880 114 P CB 0.393 32.084 31.700 -0.015 0.000 0.791 115 A N 0.059 122.908 122.820 0.049 0.000 1.970 115 A HA -0.115 4.204 4.320 -0.002 0.000 0.216 115 A C 1.995 179.622 177.584 0.071 0.000 1.170 115 A CA 1.087 53.155 52.037 0.052 0.000 0.645 115 A CB -0.648 18.372 19.000 0.033 0.000 0.816 115 A HN 0.187 nan 8.150 nan 0.000 0.447 116 E N -1.001 119.255 120.200 0.093 0.000 2.318 116 E HA -0.017 4.332 4.350 -0.002 0.000 0.193 116 E C 0.149 176.837 176.600 0.148 0.000 0.998 116 E CA 0.074 56.537 56.400 0.104 0.000 0.859 116 E CB -0.416 29.346 29.700 0.104 0.000 0.812 116 E HN 0.535 nan 8.360 nan 0.000 0.492 117 F N 4.287 124.247 119.950 0.017 0.000 2.669 117 F HA 0.071 4.597 4.527 -0.001 0.000 0.353 117 F C 0.523 176.348 175.800 0.042 0.000 1.192 117 F CA -0.392 57.620 58.000 0.021 0.000 1.317 117 F CB -0.381 38.605 39.000 -0.023 0.000 1.652 117 F HN -0.204 nan 8.300 nan 0.000 0.608 118 T N 0.251 114.796 114.554 -0.016 0.000 2.754 118 T HA 0.227 4.576 4.350 -0.002 0.000 0.286 118 T C -1.469 173.173 174.700 -0.096 0.000 0.997 118 T CA -1.468 60.620 62.100 -0.020 0.000 0.982 118 T CB 0.938 69.801 68.868 -0.008 0.000 1.027 118 T HN 0.064 nan 8.240 nan 0.000 0.529 119 P HA -0.141 nan 4.420 nan 0.000 0.214 119 P C 1.795 179.036 177.300 -0.097 0.000 1.169 119 P CA 1.946 65.019 63.100 -0.045 0.000 0.908 119 P CB -0.473 31.214 31.700 -0.022 0.000 0.791 120 A N -0.839 121.937 122.820 -0.073 0.000 1.908 120 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 120 A C 2.368 179.902 177.584 -0.082 0.000 1.181 120 A CA 2.155 54.151 52.037 -0.069 0.000 0.627 120 A CB -1.740 17.234 19.000 -0.043 0.000 0.818 120 A HN 0.071 nan 8.150 nan 0.000 0.445 121 V N -0.553 119.299 119.914 -0.103 0.000 2.548 121 V HA -0.252 3.866 4.120 -0.002 0.000 0.249 121 V C 2.381 178.371 176.094 -0.173 0.000 1.055 121 V CA 2.089 64.325 62.300 -0.107 0.000 1.065 121 V CB -1.043 30.727 31.823 -0.087 0.000 0.681 121 V HN 0.862 nan 8.190 nan 0.000 0.462 122 H N 0.403 119.164 119.070 -0.515 0.000 2.353 122 H HA -0.153 4.402 4.556 -0.001 0.000 0.300 122 H C 2.249 177.446 175.328 -0.219 0.000 1.090 122 H CA 1.364 57.017 56.048 -0.659 0.000 1.327 122 H CB 0.155 29.417 29.762 -0.833 0.000 1.383 122 H HN 0.413 nan 8.280 nan 0.000 0.508 123 A N 0.126 122.858 122.820 -0.146 0.000 1.930 123 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 123 A C 2.571 180.144 177.584 -0.019 0.000 1.175 123 A CA 1.579 53.542 52.037 -0.122 0.000 0.627 123 A CB -0.589 18.334 19.000 -0.128 0.000 0.815 123 A HN 0.475 nan 8.150 nan 0.000 0.443 124 S N -0.149 115.545 115.700 -0.009 0.000 2.368 124 S HA -0.043 4.426 4.470 -0.002 0.000 0.224 124 S C 1.816 176.472 174.600 0.093 0.000 1.029 124 S CA 1.311 59.528 58.200 0.028 0.000 0.988 124 S CB -0.414 62.788 63.200 0.002 0.000 0.838 124 S HN 0.510 nan 8.310 nan 0.000 0.462 125 L N 1.153 122.442 121.223 0.111 0.000 2.083 125 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 125 L C 2.346 179.369 176.870 0.256 0.000 1.083 125 L CA 1.390 56.361 54.840 0.219 0.000 0.752 125 L CB -0.555 41.657 42.059 0.255 0.000 0.899 125 L HN 0.267 nan 8.230 nan 0.000 0.433 126 D N 0.130 120.653 120.400 0.206 0.000 2.117 126 D HA -0.194 4.445 4.640 -0.002 0.000 0.197 126 D C 2.159 178.530 176.300 0.118 0.000 0.987 126 D CA 1.375 55.481 54.000 0.177 0.000 0.829 126 D CB 0.197 41.087 40.800 0.149 0.000 0.961 126 D HN 0.076 nan 8.370 nan 0.000 0.460 127 K N -0.857 119.604 120.400 0.102 0.000 2.026 127 K HA -0.092 4.226 4.320 -0.002 0.000 0.208 127 K C 1.957 178.615 176.600 0.097 0.000 1.048 127 K CA 1.091 57.422 56.287 0.074 0.000 0.929 127 K CB -0.393 32.143 32.500 0.061 0.000 0.713 127 K HN 0.173 nan 8.250 nan 0.000 0.439 128 F N 1.576 121.523 119.950 -0.005 0.000 2.095 128 F HA -0.192 4.334 4.527 -0.003 0.000 0.298 128 F C 1.555 177.335 175.800 -0.033 0.000 1.104 128 F CA 1.484 59.468 58.000 -0.026 0.000 1.232 128 F CB -0.253 38.729 39.000 -0.031 0.000 0.987 128 F HN -0.099 nan 8.300 nan 0.000 0.475 129 L N -0.010 121.153 121.223 -0.099 0.000 2.191 129 L HA -0.158 4.181 4.340 -0.002 0.000 0.212 129 L C 2.729 179.499 176.870 -0.168 0.000 1.103 129 L CA 0.906 55.622 54.840 -0.206 0.000 0.769 129 L CB -1.141 40.921 42.059 0.005 0.000 0.908 129 L HN 0.310 nan 8.230 nan 0.000 0.438 130 A N -0.789 121.975 122.820 -0.094 0.000 1.929 130 A HA -0.142 4.176 4.320 -0.002 0.000 0.216 130 A C 2.522 180.021 177.584 -0.142 0.000 1.176 130 A CA 1.790 53.775 52.037 -0.086 0.000 0.628 130 A CB -0.416 18.560 19.000 -0.040 0.000 0.816 130 A HN 0.326 nan 8.150 nan 0.000 0.444 131 S N -0.452 115.146 115.700 -0.169 0.000 2.368 131 S HA -0.109 4.360 4.470 -0.002 0.000 0.224 131 S C 1.905 176.354 174.600 -0.250 0.000 1.029 131 S CA 1.365 59.459 58.200 -0.176 0.000 0.988 131 S CB -0.363 62.755 63.200 -0.136 0.000 0.838 131 S HN 0.331 nan 8.310 nan 0.000 0.462 132 V N 1.640 121.327 119.914 -0.378 0.000 2.295 132 V HA -0.152 3.967 4.120 -0.002 0.000 0.246 132 V C 2.410 178.322 176.094 -0.303 0.000 1.049 132 V CA 1.863 63.937 62.300 -0.376 0.000 1.024 132 V CB -0.877 30.641 31.823 -0.509 0.000 0.648 132 V HN 0.422 nan 8.190 nan 0.000 0.447 133 S N -0.339 115.201 115.700 -0.267 0.000 2.370 133 S HA -0.219 4.250 4.470 -0.002 0.000 0.226 133 S C 2.067 176.401 174.600 -0.443 0.000 1.033 133 S CA 2.000 59.998 58.200 -0.336 0.000 1.011 133 S CB -0.466 62.641 63.200 -0.156 0.000 0.852 133 S HN 0.678 nan 8.310 nan 0.000 0.457 134 T N 1.872 116.255 114.554 -0.285 0.000 2.788 134 T HA -0.040 4.309 4.350 -0.002 0.000 0.268 134 T C 1.886 176.444 174.700 -0.238 0.000 1.044 134 T CA 1.048 63.007 62.100 -0.235 0.000 1.139 134 T CB -0.312 68.464 68.868 -0.155 0.000 0.867 134 T HN 0.179 nan 8.240 nan 0.000 0.454 135 V N 1.353 121.127 119.914 -0.234 0.000 2.379 135 V HA -0.006 4.113 4.120 -0.002 0.000 0.245 135 V C 2.319 178.271 176.094 -0.236 0.000 1.044 135 V CA 1.238 63.421 62.300 -0.195 0.000 1.036 135 V CB -0.489 31.236 31.823 -0.163 0.000 0.664 135 V HN 0.462 nan 8.190 nan 0.000 0.453 136 L N -0.557 120.460 121.223 -0.344 0.000 2.551 136 L HA -0.077 4.262 4.340 -0.002 0.000 0.228 136 L C 2.086 178.692 176.870 -0.441 0.000 1.153 136 L CA 1.240 55.846 54.840 -0.388 0.000 0.851 136 L CB -0.423 41.322 42.059 -0.523 0.000 0.959 136 L HN 0.338 nan 8.230 nan 0.000 0.451 137 T N -2.020 112.258 114.554 -0.459 0.000 2.975 137 T HA 0.000 4.349 4.350 -0.002 0.000 0.257 137 T C 1.860 176.456 174.700 -0.172 0.000 1.003 137 T CA 0.732 62.596 62.100 -0.392 0.000 0.932 137 T CB 0.287 68.818 68.868 -0.562 0.000 1.087 137 T HN 0.427 nan 8.240 nan 0.000 0.512 138 S N 1.476 117.081 115.700 -0.158 0.000 2.419 138 S HA -0.053 4.416 4.470 -0.002 0.000 0.235 138 S C 1.548 176.113 174.600 -0.058 0.000 1.019 138 S CA 0.956 59.100 58.200 -0.092 0.000 0.982 138 S CB -0.337 62.811 63.200 -0.088 0.000 0.789 138 S HN 0.407 nan 8.310 nan 0.000 0.490 139 K N -0.002 120.342 120.400 -0.093 0.000 2.387 139 K HA 0.241 4.560 4.320 -0.002 0.000 0.198 139 K C -0.280 176.256 176.600 -0.107 0.000 1.022 139 K CA -0.363 55.859 56.287 -0.108 0.000 1.128 139 K CB 0.112 32.488 32.500 -0.207 0.000 0.853 139 K HN 0.526 nan 8.250 nan 0.000 0.523 140 Y N 1.826 122.035 120.300 -0.151 0.000 2.377 140 Y HA 0.187 4.735 4.550 -0.003 0.000 0.330 140 Y C -0.010 175.877 175.900 -0.022 0.000 1.108 140 Y CA 0.175 58.221 58.100 -0.091 0.000 1.308 140 Y CB 0.437 38.854 38.460 -0.072 0.000 1.216 140 Y HN -0.082 nan 8.280 nan 0.000 0.518 141 R N 0.000 119.923 120.500 -0.961 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 55.683 56.100 -0.695 0.000 0.921 141 R CB 0.000 30.161 30.300 -0.232 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535