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 1m9p_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 0.000 176.091 176.094 -0.005 0.000 1.182 1 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 1 V CB 0.000 31.810 31.823 -0.021 0.000 1.184 2 L N 3.459 124.686 121.223 0.006 0.000 2.331 2 L HA 0.631 4.970 4.340 -0.001 0.000 0.278 2 L C 0.918 177.795 176.870 0.011 0.000 1.106 2 L CA 0.650 55.503 54.840 0.022 0.000 0.824 2 L CB 1.491 43.580 42.059 0.050 0.000 1.142 2 L HN 1.019 nan 8.230 nan 0.000 0.443 3 S N 3.845 119.550 115.700 0.009 0.000 2.632 3 S HA 0.447 4.917 4.470 -0.001 0.000 0.267 3 S C -1.894 172.707 174.600 0.002 0.000 1.276 3 S CA -1.044 57.157 58.200 0.002 0.000 0.998 3 S CB 0.982 64.181 63.200 -0.002 0.000 0.953 3 S HN 0.497 nan 8.310 nan 0.000 0.547 4 P HA 0.039 nan 4.420 nan 0.000 0.222 4 P C 1.212 178.509 177.300 -0.005 0.000 1.147 4 P CA 1.501 64.599 63.100 -0.003 0.000 0.790 4 P CB -0.114 31.584 31.700 -0.004 0.000 0.780 5 A N -0.776 122.041 122.820 -0.005 0.000 1.975 5 A HA -0.114 4.205 4.320 -0.001 0.000 0.215 5 A C 1.954 179.534 177.584 -0.007 0.000 1.170 5 A CA 1.326 53.359 52.037 -0.007 0.000 0.656 5 A CB -0.934 18.061 19.000 -0.007 0.000 0.821 5 A HN 0.039 nan 8.150 nan 0.000 0.449 6 D N 0.301 120.699 120.400 -0.002 0.000 2.097 6 D HA -0.108 4.532 4.640 -0.001 0.000 0.197 6 D C 1.877 178.172 176.300 -0.009 0.000 0.984 6 D CA 1.256 55.258 54.000 0.004 0.000 0.826 6 D CB -0.220 40.593 40.800 0.021 0.000 0.973 6 D HN 0.432 nan 8.370 nan 0.000 0.460 7 K N 0.059 120.453 120.400 -0.008 0.000 2.063 7 K HA -0.124 4.196 4.320 -0.001 0.000 0.208 7 K C 2.215 178.785 176.600 -0.050 0.000 1.048 7 K CA 1.775 58.046 56.287 -0.027 0.000 0.928 7 K CB -0.282 32.213 32.500 -0.009 0.000 0.713 7 K HN 0.273 nan 8.250 nan 0.000 0.442 8 T N -1.485 113.050 114.554 -0.031 0.000 2.896 8 T HA -0.057 4.292 4.350 -0.001 0.000 0.263 8 T C 1.593 176.277 174.700 -0.026 0.000 1.050 8 T CA 1.201 63.285 62.100 -0.027 0.000 1.140 8 T CB -0.431 68.429 68.868 -0.015 0.000 0.877 8 T HN 0.231 nan 8.240 nan 0.000 0.457 9 N N 0.978 119.665 118.700 -0.021 0.000 2.205 9 N HA -0.071 4.669 4.740 -0.001 0.000 0.186 9 N C 1.769 177.272 175.510 -0.012 0.000 1.015 9 N CA 1.041 54.086 53.050 -0.009 0.000 0.862 9 N CB -0.284 38.200 38.487 -0.005 0.000 0.986 9 N HN 0.199 nan 8.380 nan 0.000 0.429 10 V N 1.481 121.355 119.914 -0.066 0.000 2.283 10 V HA -0.188 3.931 4.120 -0.001 0.000 0.243 10 V C 2.016 178.057 176.094 -0.088 0.000 1.039 10 V CA 1.540 63.752 62.300 -0.146 0.000 1.016 10 V CB -0.359 31.206 31.823 -0.429 0.000 0.650 10 V HN 0.234 nan 8.190 nan 0.000 0.449 11 K N 0.488 120.832 120.400 -0.093 0.000 2.113 11 K HA -0.183 4.137 4.320 -0.001 0.000 0.208 11 K C 2.100 178.720 176.600 0.033 0.000 1.047 11 K CA 1.684 57.953 56.287 -0.029 0.000 0.928 11 K CB -0.378 32.099 32.500 -0.038 0.000 0.716 11 K HN 0.491 nan 8.250 nan 0.000 0.446 12 A N 0.533 123.368 122.820 0.025 0.000 2.123 12 A HA 0.143 4.463 4.320 -0.001 0.000 0.214 12 A C 2.082 179.701 177.584 0.060 0.000 1.152 12 A CA 1.161 53.219 52.037 0.036 0.000 0.728 12 A CB -0.133 18.880 19.000 0.022 0.000 0.814 12 A HN 0.300 nan 8.150 nan 0.000 0.464 13 A N -1.966 120.908 122.820 0.090 0.000 1.997 13 A HA 0.054 4.373 4.320 -0.001 0.000 0.212 13 A C 1.947 179.634 177.584 0.173 0.000 1.178 13 A CA 0.594 52.709 52.037 0.129 0.000 0.698 13 A CB -0.573 18.522 19.000 0.157 0.000 0.842 13 A HN 0.759 nan 8.150 nan 0.000 0.458 14 W N 0.905 122.193 121.300 -0.019 0.000 2.658 14 W HA 0.001 4.661 4.660 0.000 0.000 0.263 14 W C 1.812 178.327 176.519 -0.007 0.000 1.274 14 W CA 0.927 58.266 57.345 -0.011 0.000 1.343 14 W CB 0.052 29.473 29.460 -0.066 0.000 1.106 14 W HN 0.405 nan 8.180 nan 0.000 0.615 15 G N 0.921 109.779 108.800 0.097 0.000 2.402 15 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.216 15 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.216 15 G C 1.403 176.285 174.900 -0.030 0.000 1.162 15 G CA 0.749 45.866 45.100 0.028 0.000 0.777 15 G HN 0.055 nan 8.290 nan 0.000 0.539 16 K N -0.012 120.378 120.400 -0.016 0.000 2.362 16 K HA 0.093 4.413 4.320 -0.001 0.000 0.200 16 K C 2.432 178.994 176.600 -0.064 0.000 1.046 16 K CA 0.275 56.551 56.287 -0.018 0.000 0.952 16 K CB -0.122 32.390 32.500 0.019 0.000 0.753 16 K HN 0.249 nan 8.250 nan 0.000 0.466 17 V N -0.636 119.170 119.914 -0.180 0.000 2.302 17 V HA -0.046 4.074 4.120 -0.001 0.000 0.243 17 V C 1.834 177.723 176.094 -0.342 0.000 1.036 17 V CA 1.558 63.645 62.300 -0.356 0.000 1.020 17 V CB -1.078 30.289 31.823 -0.761 0.000 0.657 17 V HN 0.573 nan 8.190 nan 0.000 0.453 18 G N 0.683 109.299 108.800 -0.308 0.000 2.752 18 G HA2 -0.440 3.520 3.960 -0.001 0.000 0.349 18 G HA3 -0.440 3.520 3.960 -0.001 0.000 0.349 18 G C 1.297 176.067 174.900 -0.216 0.000 1.181 18 G CA 1.313 46.294 45.100 -0.198 0.000 0.949 18 G HN 1.108 nan 8.290 nan 0.000 0.562 19 A N -1.341 121.358 122.820 -0.202 0.000 2.123 19 A HA 0.227 4.547 4.320 -0.001 0.000 0.214 19 A C 1.783 179.150 177.584 -0.360 0.000 1.152 19 A CA 1.638 53.525 52.037 -0.249 0.000 0.728 19 A CB -0.339 18.512 19.000 -0.249 0.000 0.814 19 A HN 0.725 nan 8.150 nan 0.000 0.464 20 H N -0.433 118.374 119.070 -0.437 0.000 2.547 20 H HA 0.223 4.778 4.556 -0.001 0.000 0.266 20 H C 2.222 177.005 175.328 -0.908 0.000 0.988 20 H CA 0.572 56.206 56.048 -0.690 0.000 1.147 20 H CB -0.032 29.132 29.762 -0.997 0.000 1.365 20 H HN 0.565 nan 8.280 nan 0.000 0.589 21 A N 0.914 123.419 122.820 -0.525 0.000 1.859 21 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 21 A C 2.800 180.284 177.584 -0.168 0.000 1.198 21 A CA 1.863 53.668 52.037 -0.387 0.000 0.629 21 A CB -1.242 17.625 19.000 -0.221 0.000 0.830 21 A HN 0.463 nan 8.150 nan 0.000 0.446 22 G N -0.952 107.785 108.800 -0.105 0.000 2.450 22 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.220 22 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.220 22 G C 1.496 176.401 174.900 0.008 0.000 1.130 22 G CA 1.204 46.292 45.100 -0.019 0.000 0.760 22 G HN 0.708 nan 8.290 nan 0.000 0.557 23 E N -0.888 119.295 120.200 -0.029 0.000 2.107 23 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 23 E C 2.033 178.729 176.600 0.160 0.000 0.982 23 E CA 0.578 57.014 56.400 0.060 0.000 0.809 23 E CB -0.097 29.644 29.700 0.069 0.000 0.756 23 E HN 0.487 nan 8.360 nan 0.000 0.459 24 Y N -0.134 120.082 120.300 -0.140 0.000 2.286 24 Y HA 0.102 4.651 4.550 -0.001 0.000 0.293 24 Y C 2.464 178.321 175.900 -0.072 0.000 1.124 24 Y CA 0.992 58.974 58.100 -0.198 0.000 1.178 24 Y CB -1.053 37.239 38.460 -0.281 0.000 1.010 24 Y HN 0.136 nan 8.280 nan 0.000 0.536 25 G N -0.460 108.436 108.800 0.160 0.000 2.422 25 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.218 25 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.218 25 G C 1.900 176.856 174.900 0.095 0.000 1.140 25 G CA 0.985 46.167 45.100 0.137 0.000 0.775 25 G HN 0.433 nan 8.290 nan 0.000 0.545 26 A N 0.572 123.452 122.820 0.100 0.000 1.897 26 A HA 0.070 4.390 4.320 -0.001 0.000 0.215 26 A C 2.112 179.746 177.584 0.084 0.000 1.181 26 A CA 1.832 53.932 52.037 0.105 0.000 0.620 26 A CB -0.375 18.692 19.000 0.112 0.000 0.821 26 A HN 0.435 nan 8.150 nan 0.000 0.443 27 E N -0.041 120.199 120.200 0.067 0.000 2.072 27 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 27 E C 2.153 178.741 176.600 -0.019 0.000 0.985 27 E CA 0.962 57.380 56.400 0.030 0.000 0.801 27 E CB -0.241 29.466 29.700 0.011 0.000 0.750 27 E HN 0.520 nan 8.360 nan 0.000 0.452 28 A N 1.008 123.812 122.820 -0.028 0.000 1.908 28 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 28 A C 2.186 179.693 177.584 -0.127 0.000 1.181 28 A CA 1.255 53.256 52.037 -0.060 0.000 0.627 28 A CB -0.678 18.313 19.000 -0.015 0.000 0.818 28 A HN 0.308 nan 8.150 nan 0.000 0.445 29 L N -1.109 120.026 121.223 -0.148 0.000 2.056 29 L HA -0.168 4.172 4.340 -0.001 0.000 0.207 29 L C 2.714 179.326 176.870 -0.430 0.000 1.078 29 L CA 1.722 56.331 54.840 -0.386 0.000 0.749 29 L CB -0.410 41.529 42.059 -0.201 0.000 0.901 29 L HN 0.538 nan 8.230 nan 0.000 0.433 30 E N 0.174 120.337 120.200 -0.061 0.000 2.106 30 E HA -0.208 4.141 4.350 -0.001 0.000 0.192 30 E C 2.346 178.946 176.600 -0.000 0.000 0.984 30 E CA 0.875 57.327 56.400 0.086 0.000 0.806 30 E CB 0.170 29.928 29.700 0.096 0.000 0.750 30 E HN 0.382 nan 8.360 nan 0.000 0.458 31 R N 0.053 120.514 120.500 -0.065 0.000 2.081 31 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 31 R C 2.531 178.792 176.300 -0.066 0.000 1.131 31 R CA 1.604 57.659 56.100 -0.075 0.000 0.960 31 R CB -0.310 29.940 30.300 -0.084 0.000 0.856 31 R HN 0.290 nan 8.270 nan 0.000 0.436 32 M N 0.034 119.576 119.600 -0.095 0.000 2.117 32 M HA -0.151 4.329 4.480 -0.001 0.000 0.262 32 M C 1.328 177.636 176.300 0.013 0.000 1.065 32 M CA 1.760 57.051 55.300 -0.015 0.000 1.114 32 M CB 0.002 32.474 32.600 -0.214 0.000 1.361 32 M HN 0.019 nan 8.290 nan 0.000 0.408 33 F N 0.410 120.386 119.950 0.044 0.000 2.186 33 F HA -0.106 4.420 4.527 -0.001 0.000 0.299 33 F C 2.121 177.922 175.800 0.002 0.000 1.090 33 F CA 1.096 59.112 58.000 0.027 0.000 1.307 33 F CB -0.904 38.087 39.000 -0.015 0.000 1.019 33 F HN 0.137 nan 8.300 nan 0.000 0.489 34 L N -1.164 120.138 121.223 0.132 0.000 2.068 34 L HA -0.142 4.197 4.340 -0.001 0.000 0.204 34 L C 2.430 179.249 176.870 -0.086 0.000 1.076 34 L CA 1.032 55.884 54.840 0.021 0.000 0.753 34 L CB -0.443 41.603 42.059 -0.022 0.000 0.910 34 L HN -0.012 nan 8.230 nan 0.000 0.439 35 S N -0.665 114.906 115.700 -0.214 0.000 2.387 35 S HA -0.014 4.456 4.470 -0.001 0.000 0.226 35 S C 0.105 174.208 174.600 -0.828 0.000 1.026 35 S CA 0.866 58.719 58.200 -0.578 0.000 0.972 35 S CB -0.070 62.638 63.200 -0.821 0.000 0.814 35 S HN 0.173 nan 8.310 nan 0.000 0.477 36 F N 0.557 120.549 119.950 0.070 0.000 2.552 36 F HA 0.412 4.938 4.527 -0.001 0.000 0.369 36 F C -2.381 173.494 175.800 0.125 0.000 1.112 36 F CA -2.515 55.535 58.000 0.084 0.000 1.129 36 F CB 1.221 40.264 39.000 0.071 0.000 1.360 36 F HN -0.094 nan 8.300 nan 0.000 0.473 37 P HA -0.153 nan 4.420 nan 0.000 0.219 37 P C 1.725 179.151 177.300 0.210 0.000 1.146 37 P CA 1.592 64.800 63.100 0.179 0.000 0.808 37 P CB 0.015 31.779 31.700 0.107 0.000 0.779 38 T N -4.187 110.500 114.554 0.221 0.000 3.007 38 T HA -0.131 4.219 4.350 -0.001 0.000 0.270 38 T C 1.648 176.525 174.700 0.296 0.000 1.107 38 T CA 1.701 63.928 62.100 0.211 0.000 1.118 38 T CB -1.615 67.365 68.868 0.187 0.000 0.889 38 T HN 0.219 nan 8.240 nan 0.000 0.506 39 T N -0.367 114.407 114.554 0.367 0.000 3.023 39 T HA 0.124 4.474 4.350 -0.001 0.000 0.266 39 T C 1.823 176.906 174.700 0.639 0.000 1.093 39 T CA 0.404 62.794 62.100 0.484 0.000 1.129 39 T CB -0.350 68.739 68.868 0.369 0.000 0.899 39 T HN 0.400 nan 8.240 nan 0.000 0.491 40 K N 1.318 122.000 120.400 0.469 0.000 2.147 40 K HA -0.081 4.239 4.320 -0.001 0.000 0.205 40 K C 2.668 179.394 176.600 0.211 0.000 1.049 40 K CA 1.699 58.130 56.287 0.240 0.000 0.936 40 K CB -0.485 32.057 32.500 0.071 0.000 0.722 40 K HN 0.670 nan 8.250 nan 0.000 0.446 41 T N -1.791 112.879 114.554 0.194 0.000 2.977 41 T HA -0.166 4.184 4.350 -0.001 0.000 0.271 41 T C 1.592 176.270 174.700 -0.037 0.000 1.105 41 T CA 0.961 63.091 62.100 0.050 0.000 1.116 41 T CB -0.331 68.519 68.868 -0.029 0.000 0.878 41 T HN 0.191 nan 8.240 nan 0.000 0.509 42 Y N 0.183 120.525 120.300 0.069 0.000 2.519 42 Y HA 0.370 4.919 4.550 -0.001 0.000 0.287 42 Y C 0.383 176.063 175.900 -0.368 0.000 1.128 42 Y CA -0.269 57.749 58.100 -0.135 0.000 1.282 42 Y CB 0.179 38.534 38.460 -0.176 0.000 1.027 42 Y HN 0.236 nan 8.280 nan 0.000 0.551 43 F N 1.111 121.070 119.950 0.015 0.000 2.449 43 F HA 0.337 4.864 4.527 -0.000 0.000 0.344 43 F C -1.932 173.808 175.800 -0.099 0.000 1.180 43 F CA -2.283 55.582 58.000 -0.225 0.000 1.209 43 F CB 0.956 39.585 39.000 -0.618 0.000 1.440 43 F HN -0.120 nan 8.300 nan 0.000 0.526 44 P HA -0.082 nan 4.420 nan 0.000 0.239 44 P C 0.946 178.372 177.300 0.209 0.000 1.188 44 P CA 1.057 64.247 63.100 0.150 0.000 0.794 44 P CB 0.028 31.787 31.700 0.097 0.000 0.937 45 H N -2.468 116.702 119.070 0.167 0.000 2.524 45 H HA 0.256 4.812 4.556 -0.001 0.000 0.280 45 H C -0.365 175.153 175.328 0.317 0.000 1.018 45 H CA -0.728 55.439 56.048 0.199 0.000 1.165 45 H CB -0.782 29.091 29.762 0.185 0.000 1.411 45 H HN -0.029 nan 8.280 nan 0.000 0.569 46 F N 1.665 121.436 119.950 -0.299 0.000 2.397 46 F HA 0.221 4.747 4.527 -0.001 0.000 0.331 46 F C 0.470 176.158 175.800 -0.186 0.000 1.090 46 F CA -1.359 56.464 58.000 -0.295 0.000 1.065 46 F CB 1.442 40.234 39.000 -0.347 0.000 1.184 46 F HN -0.036 nan 8.300 nan 0.000 0.499 47 D N 3.499 123.816 120.400 -0.139 0.000 2.435 47 D HA 0.173 4.813 4.640 -0.001 0.000 0.230 47 D C 0.471 176.723 176.300 -0.079 0.000 1.215 47 D CA 0.395 54.331 54.000 -0.107 0.000 0.947 47 D CB 0.094 40.818 40.800 -0.127 0.000 1.048 47 D HN 0.458 nan 8.370 nan 0.000 0.512 48 L N 1.672 122.850 121.223 -0.075 0.000 2.685 48 L HA 0.143 4.483 4.340 -0.001 0.000 0.233 48 L C 0.751 177.595 176.870 -0.043 0.000 1.173 48 L CA -0.047 54.721 54.840 -0.119 0.000 0.961 48 L CB 0.118 42.041 42.059 -0.227 0.000 1.217 48 L HN 0.108 nan 8.230 nan 0.000 0.478 49 S N -1.548 114.147 115.700 -0.008 0.000 2.669 49 S HA 0.183 4.653 4.470 -0.001 0.000 0.270 49 S C -0.163 174.497 174.600 0.101 0.000 1.225 49 S CA -0.504 57.719 58.200 0.037 0.000 0.991 49 S CB 0.734 63.946 63.200 0.020 0.000 0.987 49 S HN 0.211 nan 8.310 nan 0.000 0.552 50 H N 0.369 119.444 119.070 0.009 0.000 2.928 50 H HA 0.339 4.895 4.556 -0.001 0.000 0.338 50 H C 1.246 176.582 175.328 0.013 0.000 1.047 50 H CA 0.942 57.002 56.048 0.020 0.000 1.435 50 H CB -0.242 29.530 29.762 0.018 0.000 1.428 50 H HN 0.846 nan 8.280 nan 0.000 0.590 51 G N 3.654 112.401 108.800 -0.088 0.000 2.147 51 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.244 51 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.244 51 G C 0.112 174.972 174.900 -0.068 0.000 1.005 51 G CA 0.370 45.352 45.100 -0.197 0.000 0.713 51 G HN 0.895 nan 8.290 nan 0.000 0.515 52 S N -0.471 115.225 115.700 -0.007 0.000 2.572 52 S HA 0.603 5.073 4.470 -0.001 0.000 0.279 52 S C 1.637 176.214 174.600 -0.037 0.000 1.341 52 S CA 0.441 58.623 58.200 -0.031 0.000 1.043 52 S CB 1.889 65.074 63.200 -0.024 0.000 0.887 52 S HN 1.540 nan 8.310 nan 0.000 0.516 53 A N 1.495 124.274 122.820 -0.069 0.000 1.970 53 A HA -0.050 4.270 4.320 -0.001 0.000 0.216 53 A C 2.233 179.767 177.584 -0.084 0.000 1.170 53 A CA 0.807 52.806 52.037 -0.062 0.000 0.645 53 A CB -0.612 18.347 19.000 -0.068 0.000 0.816 53 A HN 0.868 nan 8.150 nan 0.000 0.447 54 Q N -0.286 119.402 119.800 -0.187 0.000 2.016 54 Q HA -0.121 4.219 4.340 -0.001 0.000 0.200 54 Q C 2.037 177.960 176.000 -0.128 0.000 0.978 54 Q CA 1.941 57.520 55.803 -0.373 0.000 0.833 54 Q CB -0.239 27.966 28.738 -0.888 0.000 0.895 54 Q HN 0.534 nan 8.270 nan 0.000 0.427 55 V N 0.452 120.378 119.914 0.019 0.000 2.809 55 V HA -0.138 3.982 4.120 -0.001 0.000 0.256 55 V C 1.715 177.934 176.094 0.207 0.000 1.080 55 V CA 1.197 63.647 62.300 0.249 0.000 1.102 55 V CB -0.326 31.666 31.823 0.280 0.000 0.705 55 V HN 0.111 nan 8.190 nan 0.000 0.475 56 K N 1.445 121.913 120.400 0.114 0.000 2.228 56 K HA 0.097 4.417 4.320 -0.001 0.000 0.202 56 K C 2.099 178.758 176.600 0.098 0.000 1.051 56 K CA 1.097 57.440 56.287 0.093 0.000 0.960 56 K CB -0.772 31.756 32.500 0.047 0.000 0.743 56 K HN 0.463 nan 8.250 nan 0.000 0.458 57 G N -1.357 107.505 108.800 0.103 0.000 2.453 57 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.215 57 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.215 57 G C 1.427 176.447 174.900 0.200 0.000 1.147 57 G CA 0.410 45.577 45.100 0.112 0.000 0.802 57 G HN 0.344 nan 8.290 nan 0.000 0.535 58 H N 0.780 119.958 119.070 0.180 0.000 2.363 58 H HA 0.049 4.605 4.556 -0.001 0.000 0.301 58 H C 2.678 178.130 175.328 0.208 0.000 1.074 58 H CA 1.678 57.895 56.048 0.281 0.000 1.354 58 H CB -0.399 29.651 29.762 0.479 0.000 1.397 58 H HN 0.217 nan 8.280 nan 0.000 0.516 59 G N 0.097 109.022 108.800 0.210 0.000 2.450 59 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.220 59 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.220 59 G C 1.749 176.701 174.900 0.087 0.000 1.130 59 G CA 1.088 46.259 45.100 0.119 0.000 0.760 59 G HN 0.336 nan 8.290 nan 0.000 0.557 60 K N 0.785 121.237 120.400 0.086 0.000 2.062 60 K HA 0.085 4.405 4.320 -0.001 0.000 0.205 60 K C 2.358 179.004 176.600 0.076 0.000 1.051 60 K CA 1.189 57.518 56.287 0.070 0.000 0.941 60 K CB -0.272 32.263 32.500 0.059 0.000 0.719 60 K HN 0.227 nan 8.250 nan 0.000 0.440 61 K N -0.248 120.189 120.400 0.063 0.000 2.057 61 K HA -0.065 4.255 4.320 -0.001 0.000 0.206 61 K C 1.927 178.546 176.600 0.033 0.000 1.050 61 K CA 1.398 57.715 56.287 0.051 0.000 0.935 61 K CB -0.096 32.436 32.500 0.053 0.000 0.715 61 K HN -0.044 nan 8.250 nan 0.000 0.439 62 V N 1.181 121.080 119.914 -0.025 0.000 2.307 62 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 62 V C 2.306 178.468 176.094 0.115 0.000 1.045 62 V CA 2.069 64.372 62.300 0.005 0.000 1.024 62 V CB -0.614 31.184 31.823 -0.041 0.000 0.651 62 V HN 0.353 nan 8.190 nan 0.000 0.449 63 A N -0.279 122.645 122.820 0.173 0.000 1.969 63 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 63 A C 1.939 179.735 177.584 0.352 0.000 1.169 63 A CA 1.905 54.143 52.037 0.336 0.000 0.635 63 A CB -0.520 18.632 19.000 0.253 0.000 0.810 63 A HN 0.539 nan 8.150 nan 0.000 0.445 64 D N -0.078 120.448 120.400 0.210 0.000 2.183 64 D HA 0.057 4.696 4.640 -0.001 0.000 0.203 64 D C 2.173 178.573 176.300 0.167 0.000 0.969 64 D CA 1.266 55.377 54.000 0.185 0.000 0.842 64 D CB -0.294 40.581 40.800 0.124 0.000 0.957 64 D HN 0.413 nan 8.370 nan 0.000 0.484 65 A N 0.495 123.397 122.820 0.135 0.000 1.898 65 A HA -0.061 4.259 4.320 -0.001 0.000 0.216 65 A C 2.278 179.911 177.584 0.082 0.000 1.181 65 A CA 0.726 52.825 52.037 0.104 0.000 0.620 65 A CB -0.637 18.415 19.000 0.087 0.000 0.819 65 A HN 0.194 nan 8.150 nan 0.000 0.442 66 L N -0.802 120.463 121.223 0.070 0.000 2.217 66 L HA -0.102 4.238 4.340 -0.001 0.000 0.211 66 L C 2.558 179.350 176.870 -0.129 0.000 1.107 66 L CA 1.461 56.262 54.840 -0.065 0.000 0.783 66 L CB -0.611 41.324 42.059 -0.207 0.000 0.919 66 L HN 0.308 nan 8.230 nan 0.000 0.442 67 T N -0.858 113.771 114.554 0.125 0.000 2.904 67 T HA -0.133 4.217 4.350 -0.001 0.000 0.267 67 T C 1.681 176.462 174.700 0.135 0.000 1.059 67 T CA 1.301 63.543 62.100 0.236 0.000 1.137 67 T CB -0.195 68.930 68.868 0.429 0.000 0.879 67 T HN 0.259 nan 8.240 nan 0.000 0.467 68 N N 1.428 120.216 118.700 0.147 0.000 2.216 68 N HA 0.030 4.770 4.740 -0.001 0.000 0.183 68 N C 1.791 177.433 175.510 0.219 0.000 1.017 68 N CA 1.169 54.337 53.050 0.197 0.000 0.861 68 N CB -0.293 38.301 38.487 0.178 0.000 0.986 68 N HN 0.331 nan 8.380 nan 0.000 0.428 69 A N -0.530 122.381 122.820 0.150 0.000 2.119 69 A HA 0.063 4.382 4.320 -0.001 0.000 0.217 69 A C 2.124 179.852 177.584 0.239 0.000 1.153 69 A CA 0.840 52.988 52.037 0.185 0.000 0.692 69 A CB -0.266 18.804 19.000 0.117 0.000 0.799 69 A HN 0.177 nan 8.150 nan 0.000 0.458 70 V N -0.658 119.297 119.914 0.069 0.000 2.535 70 V HA -0.082 4.037 4.120 -0.001 0.000 0.246 70 V C 2.940 179.005 176.094 -0.049 0.000 1.045 70 V CA 1.450 63.682 62.300 -0.112 0.000 1.058 70 V CB -0.816 30.860 31.823 -0.246 0.000 0.689 70 V HN 0.557 nan 8.190 nan 0.000 0.461 71 A N -0.450 122.349 122.820 -0.035 0.000 1.858 71 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 71 A C 1.537 178.942 177.584 -0.299 0.000 1.190 71 A CA 1.272 53.201 52.037 -0.180 0.000 0.617 71 A CB -0.507 18.353 19.000 -0.233 0.000 0.827 71 A HN 0.682 nan 8.150 nan 0.000 0.443 72 H N -0.693 118.401 119.070 0.040 0.000 2.452 72 H HA 0.300 4.856 4.556 -0.001 0.000 0.240 72 H C 0.925 176.280 175.328 0.044 0.000 1.498 72 H CA -0.014 56.056 56.048 0.036 0.000 1.142 72 H CB 0.388 30.171 29.762 0.035 0.000 1.599 72 H HN 0.219 nan 8.280 nan 0.000 0.527 73 V N 0.979 120.958 119.914 0.108 0.000 2.667 73 V HA -0.184 3.936 4.120 -0.001 0.000 0.252 73 V C 0.828 176.970 176.094 0.080 0.000 1.065 73 V CA 1.838 64.208 62.300 0.117 0.000 1.083 73 V CB 0.070 31.945 31.823 0.087 0.000 0.692 73 V HN 0.447 nan 8.190 nan 0.000 0.468 74 D N -0.341 120.094 120.400 0.058 0.000 2.349 74 D HA 0.057 4.697 4.640 -0.001 0.000 0.224 74 D C 0.114 176.434 176.300 0.032 0.000 1.029 74 D CA 0.557 54.578 54.000 0.036 0.000 0.879 74 D CB 0.180 40.996 40.800 0.027 0.000 0.906 74 D HN 0.366 nan 8.370 nan 0.000 0.528 75 D N -0.753 119.678 120.400 0.051 0.000 3.220 75 D HA 0.173 4.812 4.640 -0.001 0.000 0.309 75 D C 0.865 177.182 176.300 0.028 0.000 1.276 75 D CA -0.075 53.944 54.000 0.032 0.000 0.736 75 D CB 0.199 41.028 40.800 0.048 0.000 1.304 75 D HN -0.074 nan 8.370 nan 0.000 0.582 76 M N -0.179 119.424 119.600 0.006 0.000 2.213 76 M HA -0.010 4.470 4.480 -0.001 0.000 0.263 76 M C -0.864 175.405 176.300 -0.052 0.000 1.062 76 M CA 1.509 56.801 55.300 -0.012 0.000 1.105 76 M CB -0.780 31.793 32.600 -0.046 0.000 1.385 76 M HN 0.059 nan 8.290 nan 0.000 0.417 77 P HA -0.074 nan 4.420 nan 0.000 0.217 77 P C 0.507 177.839 177.300 0.053 0.000 1.150 77 P CA 1.215 64.186 63.100 -0.215 0.000 0.832 77 P CB -0.134 31.292 31.700 -0.456 0.000 0.787 78 N N -0.447 118.268 118.700 0.025 0.000 2.188 78 N HA -0.096 4.644 4.740 -0.001 0.000 0.184 78 N C 1.689 177.205 175.510 0.010 0.000 1.018 78 N CA 1.464 54.542 53.050 0.046 0.000 0.858 78 N CB -1.036 37.457 38.487 0.010 0.000 0.989 78 N HN 0.050 nan 8.380 nan 0.000 0.426 79 A N 0.542 123.344 122.820 -0.030 0.000 1.872 79 A HA 0.077 4.397 4.320 -0.001 0.000 0.214 79 A C 1.562 179.139 177.584 -0.011 0.000 1.187 79 A CA 0.829 52.810 52.037 -0.092 0.000 0.614 79 A CB -0.484 18.455 19.000 -0.102 0.000 0.826 79 A HN 0.222 nan 8.150 nan 0.000 0.442 80 L N 1.232 122.483 121.223 0.046 0.000 2.737 80 L HA 0.060 4.400 4.340 -0.001 0.000 0.236 80 L C 1.923 178.875 176.870 0.137 0.000 1.219 80 L CA 0.424 55.313 54.840 0.081 0.000 1.021 80 L CB -0.156 41.938 42.059 0.059 0.000 1.291 80 L HN 0.481 nan 8.230 nan 0.000 0.470 81 S N -0.093 115.683 115.700 0.127 0.000 2.402 81 S HA -0.123 4.346 4.470 -0.001 0.000 0.229 81 S C 2.141 176.737 174.600 -0.006 0.000 1.021 81 S CA 0.757 59.000 58.200 0.073 0.000 0.974 81 S CB -0.091 63.129 63.200 0.034 0.000 0.800 81 S HN 0.424 nan 8.310 nan 0.000 0.484 82 A N 1.584 124.418 122.820 0.024 0.000 2.014 82 A HA 0.295 4.615 4.320 -0.001 0.000 0.218 82 A C 2.185 179.809 177.584 0.067 0.000 1.163 82 A CA 0.756 52.808 52.037 0.025 0.000 0.652 82 A CB -0.642 18.377 19.000 0.031 0.000 0.808 82 A HN 0.517 nan 8.150 nan 0.000 0.449 83 L N -0.594 120.700 121.223 0.118 0.000 2.240 83 L HA -0.080 4.260 4.340 -0.001 0.000 0.211 83 L C 2.592 179.649 176.870 0.312 0.000 1.106 83 L CA 1.133 56.113 54.840 0.235 0.000 0.793 83 L CB -0.182 42.012 42.059 0.226 0.000 0.927 83 L HN 0.323 nan 8.230 nan 0.000 0.446 84 S N -0.617 115.185 115.700 0.170 0.000 2.395 84 S HA -0.172 4.298 4.470 -0.001 0.000 0.225 84 S C 1.504 176.148 174.600 0.074 0.000 1.027 84 S CA 1.107 59.387 58.200 0.134 0.000 0.965 84 S CB -0.164 63.095 63.200 0.098 0.000 0.812 84 S HN 0.429 nan 8.310 nan 0.000 0.482 85 D N 1.779 122.185 120.400 0.009 0.000 2.104 85 D HA -0.104 4.535 4.640 -0.001 0.000 0.194 85 D C 1.824 178.164 176.300 0.067 0.000 0.994 85 D CA 1.033 55.038 54.000 0.008 0.000 0.830 85 D CB -0.347 40.437 40.800 -0.027 0.000 0.959 85 D HN 0.258 nan 8.370 nan 0.000 0.452 86 L N -0.624 120.630 121.223 0.052 0.000 1.961 86 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 86 L C 2.421 179.256 176.870 -0.058 0.000 1.072 86 L CA 1.825 56.644 54.840 -0.034 0.000 0.749 86 L CB -0.384 41.607 42.059 -0.114 0.000 0.889 86 L HN 0.234 nan 8.230 nan 0.000 0.432 87 H N -1.343 117.788 119.070 0.101 0.000 2.462 87 H HA -0.002 4.554 4.556 -0.001 0.000 0.292 87 H C 1.879 177.277 175.328 0.117 0.000 1.049 87 H CA 1.095 57.226 56.048 0.138 0.000 1.334 87 H CB -0.012 29.902 29.762 0.253 0.000 1.404 87 H HN 0.439 nan 8.280 nan 0.000 0.544 88 A N -0.321 122.617 122.820 0.197 0.000 1.887 88 A HA -0.071 4.248 4.320 -0.001 0.000 0.210 88 A C 2.044 179.699 177.584 0.119 0.000 1.221 88 A CA 1.010 53.127 52.037 0.132 0.000 0.635 88 A CB -0.369 18.689 19.000 0.098 0.000 0.881 88 A HN 0.501 nan 8.150 nan 0.000 0.456 89 H N -0.153 118.929 119.070 0.021 0.000 2.344 89 H HA 0.113 4.669 4.556 -0.001 0.000 0.307 89 H C 1.843 177.172 175.328 0.002 0.000 1.057 89 H CA 1.375 57.425 56.048 0.002 0.000 1.373 89 H CB 0.132 29.881 29.762 -0.021 0.000 1.421 89 H HN 0.382 nan 8.280 nan 0.000 0.532 90 K N 0.336 120.723 120.400 -0.022 0.000 1.991 90 K HA -0.034 4.286 4.320 -0.001 0.000 0.207 90 K C 2.382 178.932 176.600 -0.083 0.000 1.045 90 K CA 1.181 57.418 56.287 -0.083 0.000 0.937 90 K CB 0.080 32.565 32.500 -0.025 0.000 0.720 90 K HN 0.207 nan 8.250 nan 0.000 0.438 91 L N 0.104 121.308 121.223 -0.032 0.000 2.341 91 L HA 0.081 4.420 4.340 -0.001 0.000 0.214 91 L C 0.275 177.203 176.870 0.098 0.000 1.115 91 L CA 0.082 54.930 54.840 0.014 0.000 0.820 91 L CB -0.146 41.918 42.059 0.008 0.000 0.944 91 L HN 0.147 nan 8.230 nan 0.000 0.452 92 R N -0.253 120.300 120.500 0.089 0.000 3.416 92 R HA -0.135 4.205 4.340 -0.001 0.000 0.263 92 R C -0.535 175.901 176.300 0.227 0.000 1.053 92 R CA 0.090 56.257 56.100 0.112 0.000 0.705 92 R CB -2.270 28.055 30.300 0.041 0.000 1.124 92 R HN 0.053 nan 8.270 nan 0.000 0.444 93 V N 0.781 120.863 119.914 0.279 0.000 2.585 93 V HA -0.012 4.108 4.120 -0.001 0.000 0.296 93 V C 1.104 177.340 176.094 0.237 0.000 1.035 93 V CA -0.069 62.394 62.300 0.272 0.000 1.084 93 V CB 0.881 32.809 31.823 0.175 0.000 0.953 93 V HN 0.189 nan 8.190 nan 0.000 0.483 94 D N 7.719 128.260 120.400 0.235 0.000 2.383 94 D HA 0.104 4.743 4.640 -0.001 0.000 0.252 94 D C -1.113 175.290 176.300 0.173 0.000 1.166 94 D CA -1.786 52.321 54.000 0.179 0.000 0.879 94 D CB 1.830 42.748 40.800 0.196 0.000 1.164 94 D HN 0.314 nan 8.370 nan 0.000 0.462 95 P HA -0.142 nan 4.420 nan 0.000 0.228 95 P C 1.472 178.844 177.300 0.119 0.000 1.151 95 P CA 0.277 63.448 63.100 0.119 0.000 0.770 95 P CB 0.413 32.106 31.700 -0.013 0.000 0.786 96 V N 0.706 120.662 119.914 0.071 0.000 2.515 96 V HA -0.212 3.907 4.120 -0.001 0.000 0.250 96 V C 1.756 177.835 176.094 -0.024 0.000 1.058 96 V CA 2.113 64.421 62.300 0.014 0.000 1.064 96 V CB -1.322 30.504 31.823 0.006 0.000 0.675 96 V HN 0.066 nan 8.190 nan 0.000 0.461 97 N N -0.578 118.117 118.700 -0.009 0.000 2.396 97 N HA -0.039 4.700 4.740 -0.001 0.000 0.180 97 N C 1.464 176.863 175.510 -0.185 0.000 1.028 97 N CA 1.339 54.312 53.050 -0.128 0.000 0.893 97 N CB -0.238 38.107 38.487 -0.236 0.000 0.967 97 N HN 0.534 nan 8.380 nan 0.000 0.440 98 F N 1.174 121.046 119.950 -0.131 0.000 2.293 98 F HA 0.075 4.602 4.527 -0.001 0.000 0.297 98 F C 2.027 177.765 175.800 -0.103 0.000 1.089 98 F CA 0.832 58.759 58.000 -0.121 0.000 1.377 98 F CB 0.080 39.005 39.000 -0.124 0.000 1.051 98 F HN -0.087 nan 8.300 nan 0.000 0.511 99 K N 0.145 120.581 120.400 0.060 0.000 2.097 99 K HA -0.104 4.216 4.320 -0.001 0.000 0.205 99 K C 1.956 178.521 176.600 -0.058 0.000 1.050 99 K CA 1.075 57.359 56.287 -0.005 0.000 0.938 99 K CB -0.256 32.215 32.500 -0.048 0.000 0.718 99 K HN 0.280 nan 8.250 nan 0.000 0.442 100 L N 0.399 121.520 121.223 -0.170 0.000 2.005 100 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 100 L C 2.375 179.200 176.870 -0.076 0.000 1.072 100 L CA 0.621 55.289 54.840 -0.287 0.000 0.744 100 L CB -0.473 41.277 42.059 -0.514 0.000 0.895 100 L HN 0.157 nan 8.230 nan 0.000 0.433 101 L N -0.609 120.549 121.223 -0.110 0.000 2.141 101 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 101 L C 2.504 179.363 176.870 -0.019 0.000 1.094 101 L CA 1.638 56.421 54.840 -0.095 0.000 0.763 101 L CB -0.479 41.464 42.059 -0.194 0.000 0.908 101 L HN 0.077 nan 8.230 nan 0.000 0.437 102 S N -1.481 114.229 115.700 0.017 0.000 2.402 102 S HA -0.213 4.256 4.470 -0.001 0.000 0.229 102 S C 1.887 176.563 174.600 0.127 0.000 1.021 102 S CA 1.232 59.476 58.200 0.073 0.000 0.974 102 S CB -0.522 62.726 63.200 0.080 0.000 0.800 102 S HN 0.749 nan 8.310 nan 0.000 0.484 103 H N 0.688 119.779 119.070 0.036 0.000 2.326 103 H HA 0.013 4.569 4.556 -0.000 0.000 0.301 103 H C 2.036 177.407 175.328 0.071 0.000 1.081 103 H CA 1.574 57.665 56.048 0.071 0.000 1.334 103 H CB -0.790 29.008 29.762 0.059 0.000 1.385 103 H HN 0.341 nan 8.280 nan 0.000 0.504 104 C N 0.195 119.436 119.300 -0.098 0.000 2.432 104 C HA -0.022 4.438 4.460 -0.001 0.000 0.280 104 C C 2.727 177.642 174.990 -0.125 0.000 1.353 104 C CA 0.572 59.497 59.018 -0.155 0.000 1.766 104 C CB -1.107 26.612 27.740 -0.036 0.000 1.924 104 C HN 0.563 nan 8.230 nan 0.000 0.509 105 L N 0.289 121.486 121.223 -0.042 0.000 2.156 105 L HA 0.070 4.410 4.340 -0.001 0.000 0.208 105 L C 2.137 179.009 176.870 0.004 0.000 1.095 105 L CA 1.622 56.475 54.840 0.022 0.000 0.770 105 L CB -0.890 41.232 42.059 0.105 0.000 0.914 105 L HN 0.297 nan 8.230 nan 0.000 0.439 106 L N -2.197 119.018 121.223 -0.015 0.000 2.131 106 L HA -0.118 4.222 4.340 -0.001 0.000 0.206 106 L C 2.357 179.017 176.870 -0.350 0.000 1.087 106 L CA 0.432 55.245 54.840 -0.044 0.000 0.767 106 L CB -0.344 41.793 42.059 0.130 0.000 0.917 106 L HN 0.021 nan 8.230 nan 0.000 0.441 107 V N -0.488 119.231 119.914 -0.325 0.000 2.295 107 V HA -0.291 3.829 4.120 -0.001 0.000 0.246 107 V C 2.549 178.439 176.094 -0.341 0.000 1.049 107 V CA 2.355 64.438 62.300 -0.361 0.000 1.024 107 V CB -0.741 30.880 31.823 -0.337 0.000 0.648 107 V HN 0.465 nan 8.190 nan 0.000 0.447 108 T N 0.368 114.759 114.554 -0.271 0.000 2.652 108 T HA -0.175 4.175 4.350 -0.001 0.000 0.267 108 T C 1.884 176.362 174.700 -0.371 0.000 1.039 108 T CA 1.490 63.430 62.100 -0.266 0.000 1.153 108 T CB -0.355 68.365 68.868 -0.247 0.000 0.863 108 T HN 0.147 nan 8.240 nan 0.000 0.428 109 L N 1.076 122.079 121.223 -0.368 0.000 2.083 109 L HA 0.054 4.394 4.340 -0.001 0.000 0.209 109 L C 2.703 179.275 176.870 -0.496 0.000 1.083 109 L CA 1.452 56.083 54.840 -0.347 0.000 0.752 109 L CB -1.301 40.688 42.059 -0.115 0.000 0.899 109 L HN 0.264 nan 8.230 nan 0.000 0.433 110 A N -1.297 121.028 122.820 -0.825 0.000 1.968 110 A HA 0.011 4.331 4.320 -0.001 0.000 0.217 110 A C 2.424 179.755 177.584 -0.422 0.000 1.169 110 A CA 1.352 52.840 52.037 -0.915 0.000 0.638 110 A CB -0.583 17.763 19.000 -1.089 0.000 0.812 110 A HN 0.375 nan 8.150 nan 0.000 0.446 111 A N -1.453 121.159 122.820 -0.346 0.000 1.930 111 A HA -0.065 4.254 4.320 -0.001 0.000 0.215 111 A C 2.029 179.412 177.584 -0.336 0.000 1.176 111 A CA 1.301 53.168 52.037 -0.283 0.000 0.632 111 A CB -0.633 18.222 19.000 -0.241 0.000 0.819 111 A HN 0.675 nan 8.150 nan 0.000 0.445 112 H N -1.339 117.509 119.070 -0.371 0.000 2.451 112 H HA 0.280 4.835 4.556 -0.001 0.000 0.294 112 H C -0.071 175.137 175.328 -0.201 0.000 1.028 112 H CA 0.578 56.423 56.048 -0.339 0.000 1.349 112 H CB 0.302 29.682 29.762 -0.636 0.000 1.444 112 H HN 0.263 nan 8.280 nan 0.000 0.538 113 L N 2.047 123.235 121.223 -0.060 0.000 2.581 113 L HA 0.237 4.576 4.340 -0.001 0.000 0.241 113 L C -2.076 174.803 176.870 0.016 0.000 1.265 113 L CA -1.439 53.401 54.840 -0.000 0.000 0.954 113 L CB 1.568 43.656 42.059 0.048 0.000 1.269 113 L HN -0.074 nan 8.230 nan 0.000 0.475 114 P HA -0.138 nan 4.420 nan 0.000 0.218 114 P C 1.431 178.775 177.300 0.073 0.000 1.149 114 P CA 0.914 64.031 63.100 0.028 0.000 0.817 114 P CB 0.441 32.136 31.700 -0.009 0.000 0.785 115 A N -0.614 122.238 122.820 0.055 0.000 2.208 115 A HA -0.038 4.282 4.320 -0.001 0.000 0.209 115 A C 1.857 179.485 177.584 0.073 0.000 1.161 115 A CA 0.872 52.942 52.037 0.055 0.000 0.782 115 A CB -0.462 18.558 19.000 0.034 0.000 0.816 115 A HN 0.034 nan 8.150 nan 0.000 0.477 116 E N -1.425 118.837 120.200 0.104 0.000 2.389 116 E HA 0.089 4.439 4.350 -0.001 0.000 0.199 116 E C -0.335 176.372 176.600 0.178 0.000 0.978 116 E CA 0.021 56.494 56.400 0.121 0.000 0.912 116 E CB -0.073 29.700 29.700 0.122 0.000 0.907 116 E HN 0.524 nan 8.360 nan 0.000 0.494 117 F N 3.803 123.763 119.950 0.017 0.000 2.666 117 F HA 0.049 4.575 4.527 -0.001 0.000 0.362 117 F C 0.526 176.350 175.800 0.041 0.000 1.190 117 F CA -0.396 57.616 58.000 0.020 0.000 1.328 117 F CB -0.478 38.507 39.000 -0.025 0.000 1.682 117 F HN -0.260 nan 8.300 nan 0.000 0.623 118 T N 0.380 114.910 114.554 -0.040 0.000 2.899 118 T HA 0.206 4.555 4.350 -0.001 0.000 0.295 118 T C -1.571 173.041 174.700 -0.147 0.000 1.033 118 T CA -1.635 60.434 62.100 -0.052 0.000 1.084 118 T CB 1.399 70.254 68.868 -0.021 0.000 0.979 118 T HN 0.104 nan 8.240 nan 0.000 0.532 119 P HA -0.091 nan 4.420 nan 0.000 0.217 119 P C 1.611 178.841 177.300 -0.117 0.000 1.148 119 P CA 1.492 64.532 63.100 -0.101 0.000 0.828 119 P CB -0.221 31.447 31.700 -0.053 0.000 0.783 120 A N -0.822 121.948 122.820 -0.083 0.000 1.873 120 A HA -0.141 4.178 4.320 -0.001 0.000 0.215 120 A C 2.290 179.836 177.584 -0.063 0.000 1.186 120 A CA 1.744 53.742 52.037 -0.064 0.000 0.616 120 A CB -1.577 17.400 19.000 -0.039 0.000 0.823 120 A HN 0.048 nan 8.150 nan 0.000 0.442 121 V N -0.502 119.368 119.914 -0.074 0.000 2.667 121 V HA -0.229 3.891 4.120 -0.001 0.000 0.252 121 V C 2.341 178.391 176.094 -0.074 0.000 1.065 121 V CA 2.026 64.297 62.300 -0.049 0.000 1.083 121 V CB -1.029 30.786 31.823 -0.013 0.000 0.692 121 V HN 0.849 nan 8.190 nan 0.000 0.468 122 H N 0.324 119.144 119.070 -0.416 0.000 2.326 122 H HA -0.136 4.420 4.556 -0.000 0.000 0.301 122 H C 2.293 177.520 175.328 -0.169 0.000 1.081 122 H CA 1.285 57.001 56.048 -0.553 0.000 1.334 122 H CB 0.146 29.373 29.762 -0.891 0.000 1.385 122 H HN 0.403 nan 8.280 nan 0.000 0.504 123 A N 0.423 123.183 122.820 -0.100 0.000 1.865 123 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 123 A C 2.604 180.187 177.584 -0.001 0.000 1.191 123 A CA 2.065 54.041 52.037 -0.102 0.000 0.623 123 A CB -0.991 17.947 19.000 -0.102 0.000 0.826 123 A HN 0.513 nan 8.150 nan 0.000 0.444 124 S N -0.305 115.406 115.700 0.018 0.000 2.382 124 S HA -0.079 4.390 4.470 -0.001 0.000 0.228 124 S C 1.817 176.492 174.600 0.125 0.000 1.027 124 S CA 1.436 59.668 58.200 0.053 0.000 0.991 124 S CB -0.424 62.792 63.200 0.026 0.000 0.823 124 S HN 0.475 nan 8.310 nan 0.000 0.469 125 L N 1.000 122.317 121.223 0.157 0.000 2.109 125 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 125 L C 2.402 179.441 176.870 0.281 0.000 1.086 125 L CA 1.370 56.364 54.840 0.256 0.000 0.760 125 L CB -0.501 41.734 42.059 0.293 0.000 0.910 125 L HN 0.270 nan 8.230 nan 0.000 0.437 126 D N 0.222 120.762 120.400 0.233 0.000 2.097 126 D HA -0.209 4.431 4.640 -0.001 0.000 0.195 126 D C 2.150 178.516 176.300 0.109 0.000 0.989 126 D CA 1.471 55.581 54.000 0.185 0.000 0.827 126 D CB 0.161 41.050 40.800 0.148 0.000 0.966 126 D HN 0.065 nan 8.370 nan 0.000 0.456 127 K N -0.835 119.621 120.400 0.094 0.000 2.026 127 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 127 K C 2.149 178.789 176.600 0.067 0.000 1.048 127 K CA 1.167 57.490 56.287 0.060 0.000 0.929 127 K CB -0.460 32.072 32.500 0.055 0.000 0.713 127 K HN 0.224 nan 8.250 nan 0.000 0.439 128 F N 1.882 121.824 119.950 -0.014 0.000 2.126 128 F HA -0.168 4.358 4.527 -0.001 0.000 0.299 128 F C 1.748 177.519 175.800 -0.048 0.000 1.096 128 F CA 1.339 59.316 58.000 -0.039 0.000 1.255 128 F CB -0.227 38.744 39.000 -0.047 0.000 0.997 128 F HN -0.096 nan 8.300 nan 0.000 0.479 129 L N -0.219 120.904 121.223 -0.166 0.000 2.217 129 L HA -0.081 4.258 4.340 -0.001 0.000 0.211 129 L C 2.699 179.461 176.870 -0.180 0.000 1.107 129 L CA 0.891 55.589 54.840 -0.237 0.000 0.783 129 L CB -0.954 41.103 42.059 -0.003 0.000 0.919 129 L HN 0.259 nan 8.230 nan 0.000 0.442 130 A N -0.905 121.849 122.820 -0.110 0.000 2.014 130 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 130 A C 2.465 179.957 177.584 -0.154 0.000 1.163 130 A CA 1.715 53.695 52.037 -0.095 0.000 0.652 130 A CB -0.304 18.666 19.000 -0.051 0.000 0.808 130 A HN 0.352 nan 8.150 nan 0.000 0.449 131 S N -0.423 115.160 115.700 -0.196 0.000 2.377 131 S HA -0.101 4.369 4.470 -0.001 0.000 0.223 131 S C 2.049 176.484 174.600 -0.277 0.000 1.030 131 S CA 1.301 59.373 58.200 -0.212 0.000 0.970 131 S CB -0.555 62.537 63.200 -0.180 0.000 0.830 131 S HN 0.866 nan 8.310 nan 0.000 0.473 132 V N 0.742 120.424 119.914 -0.386 0.000 2.515 132 V HA -0.076 4.043 4.120 -0.001 0.000 0.250 132 V C 1.884 177.805 176.094 -0.289 0.000 1.058 132 V CA 2.027 64.118 62.300 -0.349 0.000 1.064 132 V CB -1.052 30.506 31.823 -0.443 0.000 0.675 132 V HN 0.350 nan 8.190 nan 0.000 0.461 133 S N 0.664 116.193 115.700 -0.284 0.000 2.368 133 S HA -0.154 4.315 4.470 -0.001 0.000 0.225 133 S C 1.960 176.234 174.600 -0.543 0.000 1.030 133 S CA 2.001 59.933 58.200 -0.446 0.000 0.999 133 S CB -0.623 62.448 63.200 -0.215 0.000 0.844 133 S HN 0.798 nan 8.310 nan 0.000 0.459 134 T N 2.276 116.634 114.554 -0.327 0.000 2.643 134 T HA -0.072 4.277 4.350 -0.001 0.000 0.264 134 T C 1.996 176.552 174.700 -0.241 0.000 1.045 134 T CA 1.399 63.346 62.100 -0.256 0.000 1.155 134 T CB -0.564 68.192 68.868 -0.187 0.000 0.863 134 T HN 0.174 nan 8.240 nan 0.000 0.420 135 V N 1.941 121.717 119.914 -0.230 0.000 2.231 135 V HA -0.167 3.952 4.120 -0.001 0.000 0.248 135 V C 2.537 178.602 176.094 -0.048 0.000 1.054 135 V CA 1.675 63.876 62.300 -0.164 0.000 1.015 135 V CB -0.798 30.920 31.823 -0.175 0.000 0.638 135 V HN 0.459 nan 8.190 nan 0.000 0.444 136 L N 0.573 121.686 121.223 -0.184 0.000 2.265 136 L HA -0.127 4.213 4.340 -0.001 0.000 0.215 136 L C 2.456 179.201 176.870 -0.209 0.000 1.117 136 L CA 1.935 56.673 54.840 -0.171 0.000 0.782 136 L CB -1.045 40.852 42.059 -0.269 0.000 0.914 136 L HN 0.637 nan 8.230 nan 0.000 0.441 137 T N -4.605 109.731 114.554 -0.363 0.000 3.037 137 T HA 0.053 4.403 4.350 -0.001 0.000 0.251 137 T C 0.928 175.585 174.700 -0.073 0.000 1.079 137 T CA 0.089 62.035 62.100 -0.256 0.000 1.067 137 T CB -0.036 68.602 68.868 -0.383 0.000 0.948 137 T HN 0.266 nan 8.240 nan 0.000 0.496 138 S N 1.015 116.704 115.700 -0.017 0.000 2.508 138 S HA 0.511 4.981 4.470 -0.001 0.000 0.284 138 S C -0.637 174.082 174.600 0.198 0.000 1.192 138 S CA -0.995 57.253 58.200 0.080 0.000 1.070 138 S CB 1.291 64.526 63.200 0.058 0.000 1.004 138 S HN 0.294 nan 8.310 nan 0.000 0.493 139 K N 2.403 122.880 120.400 0.127 0.000 2.268 139 K HA 0.230 4.549 4.320 -0.001 0.000 0.276 139 K C -0.786 175.873 176.600 0.099 0.000 1.080 139 K CA -0.367 55.947 56.287 0.046 0.000 0.910 139 K CB 0.306 32.822 32.500 0.026 0.000 1.163 139 K HN 0.900 nan 8.250 nan 0.000 0.465 140 Y N 1.338 121.623 120.300 -0.024 0.000 2.706 140 Y HA 0.232 4.782 4.550 -0.001 0.000 0.255 140 Y C 0.486 176.369 175.900 -0.028 0.000 1.163 140 Y CA -1.268 56.816 58.100 -0.028 0.000 1.174 140 Y CB 0.013 38.454 38.460 -0.031 0.000 1.200 140 Y HN 0.274 nan 8.280 nan 0.000 0.544 141 R N 0.000 120.370 120.500 -0.217 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 141 R CA 0.000 55.990 56.100 -0.183 0.000 0.921 141 R CB 0.000 30.171 30.300 -0.215 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535