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 1yen_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 SVSTVLTS 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 0.000 176.106 176.094 0.020 0.000 1.182 1 V CA 0.000 62.306 62.300 0.009 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 4.590 125.833 121.223 0.033 0.000 2.500 2 L HA 0.294 4.638 4.340 0.007 0.000 0.272 2 L C 0.885 177.768 176.870 0.021 0.000 1.149 2 L CA 0.434 55.297 54.840 0.040 0.000 0.897 2 L CB 1.135 43.233 42.059 0.064 0.000 1.178 2 L HN 0.890 nan 8.230 nan 0.000 0.473 3 S N 3.601 119.309 115.700 0.013 0.000 2.632 3 S HA 0.364 4.838 4.470 0.007 0.000 0.271 3 S C -1.811 172.789 174.600 0.001 0.000 1.260 3 S CA -1.378 56.825 58.200 0.005 0.000 1.010 3 S CB 1.547 64.748 63.200 0.002 0.000 0.965 3 S HN 0.346 nan 8.310 nan 0.000 0.534 4 P HA -0.140 nan 4.420 nan 0.000 0.216 4 P C 1.537 178.830 177.300 -0.012 0.000 1.154 4 P CA 2.127 65.222 63.100 -0.007 0.000 0.865 4 P CB -0.238 31.458 31.700 -0.006 0.000 0.789 5 A N -0.452 122.363 122.820 -0.010 0.000 1.972 5 A HA -0.212 4.112 4.320 0.007 0.000 0.219 5 A C 2.004 179.578 177.584 -0.016 0.000 1.169 5 A CA 1.915 53.945 52.037 -0.012 0.000 0.635 5 A CB -1.205 17.789 19.000 -0.009 0.000 0.810 5 A HN 0.118 nan 8.150 nan 0.000 0.446 6 D N -0.028 120.364 120.400 -0.014 0.000 2.097 6 D HA -0.108 4.536 4.640 0.007 0.000 0.197 6 D C 1.882 178.152 176.300 -0.050 0.000 0.984 6 D CA 1.309 55.298 54.000 -0.019 0.000 0.826 6 D CB -0.292 40.510 40.800 0.004 0.000 0.973 6 D HN 0.479 nan 8.370 nan 0.000 0.460 7 K N 0.388 120.761 120.400 -0.044 0.000 2.063 7 K HA -0.106 4.218 4.320 0.007 0.000 0.208 7 K C 2.188 178.746 176.600 -0.071 0.000 1.048 7 K CA 1.422 57.667 56.287 -0.071 0.000 0.928 7 K CB -0.251 32.226 32.500 -0.038 0.000 0.713 7 K HN 0.142 nan 8.250 nan 0.000 0.442 8 T N 1.573 116.101 114.554 -0.042 0.000 2.614 8 T HA -0.119 4.235 4.350 0.007 0.000 0.263 8 T C 1.603 176.284 174.700 -0.031 0.000 1.055 8 T CA 1.402 63.483 62.100 -0.030 0.000 1.162 8 T CB -0.439 68.418 68.868 -0.018 0.000 0.863 8 T HN 0.173 nan 8.240 nan 0.000 0.414 9 N N 1.105 119.788 118.700 -0.029 0.000 2.192 9 N HA -0.083 4.661 4.740 0.007 0.000 0.188 9 N C 1.943 177.438 175.510 -0.025 0.000 1.013 9 N CA 0.705 53.743 53.050 -0.019 0.000 0.863 9 N CB -0.744 37.732 38.487 -0.018 0.000 0.990 9 N HN 0.244 nan 8.380 nan 0.000 0.430 10 V N 1.276 121.136 119.914 -0.091 0.000 2.255 10 V HA -0.152 3.972 4.120 0.007 0.000 0.243 10 V C 2.282 178.318 176.094 -0.096 0.000 1.038 10 V CA 1.318 63.508 62.300 -0.183 0.000 1.008 10 V CB -0.398 31.143 31.823 -0.470 0.000 0.645 10 V HN 0.248 nan 8.190 nan 0.000 0.449 11 K N -0.341 120.002 120.400 -0.096 0.000 2.286 11 K HA -0.213 4.111 4.320 0.007 0.000 0.203 11 K C 2.027 178.656 176.600 0.049 0.000 1.045 11 K CA 1.472 57.747 56.287 -0.020 0.000 0.935 11 K CB -0.195 32.290 32.500 -0.024 0.000 0.737 11 K HN 0.523 nan 8.250 nan 0.000 0.460 12 A N 0.550 123.395 122.820 0.041 0.000 1.881 12 A HA 0.122 4.446 4.320 0.007 0.000 0.210 12 A C 2.257 179.892 177.584 0.085 0.000 1.239 12 A CA 0.995 53.064 52.037 0.053 0.000 0.629 12 A CB -0.627 18.393 19.000 0.033 0.000 0.906 12 A HN 0.271 nan 8.150 nan 0.000 0.460 13 A N -1.189 121.695 122.820 0.106 0.000 1.892 13 A HA -0.253 4.071 4.320 0.007 0.000 0.218 13 A C 2.159 179.850 177.584 0.178 0.000 1.188 13 A CA 1.587 53.713 52.037 0.148 0.000 0.631 13 A CB -1.048 18.064 19.000 0.186 0.000 0.822 13 A HN 0.814 nan 8.150 nan 0.000 0.447 14 W N 0.348 121.650 121.300 0.003 0.000 2.388 14 W HA -0.092 4.572 4.660 0.008 0.000 0.294 14 W C 2.129 178.653 176.519 0.007 0.000 1.212 14 W CA 1.234 58.586 57.345 0.011 0.000 1.271 14 W CB -0.282 29.163 29.460 -0.024 0.000 1.126 14 W HN 0.425 nan 8.180 nan 0.000 0.535 15 G N 0.309 109.176 108.800 0.110 0.000 2.559 15 G HA2 -0.208 3.756 3.960 0.007 0.000 0.216 15 G HA3 -0.208 3.756 3.960 0.007 0.000 0.216 15 G C 1.543 176.420 174.900 -0.038 0.000 1.126 15 G CA 0.454 45.569 45.100 0.026 0.000 0.778 15 G HN 0.084 nan 8.290 nan 0.000 0.543 16 K N 0.033 120.412 120.400 -0.034 0.000 2.242 16 K HA 0.169 4.493 4.320 0.007 0.000 0.200 16 K C 2.500 179.050 176.600 -0.083 0.000 1.050 16 K CA 0.101 56.372 56.287 -0.027 0.000 0.981 16 K CB -0.284 32.233 32.500 0.029 0.000 0.795 16 K HN 0.212 nan 8.250 nan 0.000 0.477 17 V N 1.277 121.066 119.914 -0.208 0.000 2.282 17 V HA -0.244 3.880 4.120 0.007 0.000 0.249 17 V C 1.729 177.575 176.094 -0.414 0.000 1.057 17 V CA 2.098 64.155 62.300 -0.405 0.000 1.032 17 V CB -1.170 30.082 31.823 -0.953 0.000 0.645 17 V HN 0.624 nan 8.190 nan 0.000 0.447 18 G N -0.187 108.392 108.800 -0.368 0.000 2.596 18 G HA2 -0.312 3.652 3.960 0.007 0.000 0.295 18 G HA3 -0.312 3.652 3.960 0.007 0.000 0.295 18 G C 0.902 175.616 174.900 -0.311 0.000 1.240 18 G CA 0.457 45.395 45.100 -0.271 0.000 0.985 18 G HN 1.357 nan 8.290 nan 0.000 0.555 19 A N -0.787 121.841 122.820 -0.321 0.000 2.255 19 A HA 0.268 4.592 4.320 0.007 0.000 0.206 19 A C 1.554 178.902 177.584 -0.393 0.000 1.193 19 A CA 1.816 53.663 52.037 -0.316 0.000 0.794 19 A CB -0.461 18.361 19.000 -0.296 0.000 0.794 19 A HN 0.676 nan 8.150 nan 0.000 0.481 20 H N -1.348 117.476 119.070 -0.410 0.000 2.586 20 H HA 0.337 4.896 4.556 0.006 0.000 0.273 20 H C 2.232 177.097 175.328 -0.771 0.000 0.997 20 H CA 0.371 56.063 56.048 -0.592 0.000 1.177 20 H CB -0.144 29.117 29.762 -0.833 0.000 1.471 20 H HN 0.513 nan 8.280 nan 0.000 0.538 21 A N 1.044 123.552 122.820 -0.520 0.000 1.882 21 A HA -0.271 4.053 4.320 0.007 0.000 0.220 21 A C 2.763 180.232 177.584 -0.191 0.000 1.253 21 A CA 2.326 54.114 52.037 -0.415 0.000 0.664 21 A CB -1.358 17.532 19.000 -0.184 0.000 0.838 21 A HN 0.472 nan 8.150 nan 0.000 0.460 22 G N -0.917 107.824 108.800 -0.098 0.000 2.513 22 G HA2 -0.297 3.667 3.960 0.007 0.000 0.219 22 G HA3 -0.297 3.667 3.960 0.007 0.000 0.219 22 G C 1.402 176.292 174.900 -0.015 0.000 1.160 22 G CA 1.207 46.293 45.100 -0.024 0.000 0.767 22 G HN 0.718 nan 8.290 nan 0.000 0.571 23 E N -0.583 119.589 120.200 -0.047 0.000 2.118 23 E HA -0.153 4.201 4.350 0.007 0.000 0.195 23 E C 2.265 178.932 176.600 0.112 0.000 0.992 23 E CA 1.070 57.480 56.400 0.016 0.000 0.804 23 E CB -0.178 29.525 29.700 0.005 0.000 0.741 23 E HN 0.568 nan 8.360 nan 0.000 0.458 24 Y N -0.152 120.060 120.300 -0.146 0.000 2.337 24 Y HA 0.072 4.626 4.550 0.007 0.000 0.293 24 Y C 2.469 178.315 175.900 -0.091 0.000 1.123 24 Y CA 0.728 58.710 58.100 -0.197 0.000 1.201 24 Y CB -1.096 37.201 38.460 -0.271 0.000 1.011 24 Y HN 0.040 nan 8.280 nan 0.000 0.545 25 G N -0.025 108.843 108.800 0.113 0.000 2.421 25 G HA2 -0.202 3.762 3.960 0.007 0.000 0.216 25 G HA3 -0.202 3.762 3.960 0.007 0.000 0.216 25 G C 1.935 176.850 174.900 0.026 0.000 1.171 25 G CA 1.159 46.302 45.100 0.072 0.000 0.775 25 G HN 0.419 nan 8.290 nan 0.000 0.543 26 A N 0.424 123.267 122.820 0.040 0.000 2.015 26 A HA 0.051 4.375 4.320 0.007 0.000 0.219 26 A C 2.117 179.728 177.584 0.044 0.000 1.163 26 A CA 1.898 53.961 52.037 0.044 0.000 0.646 26 A CB -0.334 18.704 19.000 0.064 0.000 0.806 26 A HN 0.504 nan 8.150 nan 0.000 0.448 27 E N -0.037 120.190 120.200 0.045 0.000 2.107 27 E HA -0.068 4.286 4.350 0.007 0.000 0.191 27 E C 2.095 178.686 176.600 -0.014 0.000 0.982 27 E CA 0.891 57.309 56.400 0.030 0.000 0.809 27 E CB -0.220 29.498 29.700 0.030 0.000 0.756 27 E HN 0.529 nan 8.360 nan 0.000 0.459 28 A N 1.154 123.960 122.820 -0.024 0.000 1.873 28 A HA -0.127 4.197 4.320 0.007 0.000 0.215 28 A C 2.204 179.720 177.584 -0.114 0.000 1.186 28 A CA 0.964 52.967 52.037 -0.057 0.000 0.616 28 A CB -0.700 18.282 19.000 -0.031 0.000 0.823 28 A HN 0.313 nan 8.150 nan 0.000 0.442 29 L N -0.689 120.451 121.223 -0.138 0.000 2.012 29 L HA -0.238 4.106 4.340 0.007 0.000 0.210 29 L C 2.736 179.422 176.870 -0.307 0.000 1.073 29 L CA 1.969 56.625 54.840 -0.307 0.000 0.748 29 L CB -0.468 41.474 42.059 -0.195 0.000 0.891 29 L HN 0.607 nan 8.230 nan 0.000 0.431 30 E N 0.156 120.336 120.200 -0.034 0.000 2.118 30 E HA -0.272 4.082 4.350 0.007 0.000 0.195 30 E C 2.301 178.905 176.600 0.007 0.000 0.992 30 E CA 1.277 57.725 56.400 0.079 0.000 0.804 30 E CB 0.109 29.851 29.700 0.070 0.000 0.741 30 E HN 0.389 nan 8.360 nan 0.000 0.458 31 R N -0.117 120.351 120.500 -0.052 0.000 2.066 31 R HA -0.078 4.266 4.340 0.007 0.000 0.232 31 R C 2.560 178.839 176.300 -0.036 0.000 1.131 31 R CA 1.608 57.678 56.100 -0.050 0.000 0.955 31 R CB -0.270 29.999 30.300 -0.052 0.000 0.851 31 R HN 0.294 nan 8.270 nan 0.000 0.432 32 M N 0.028 119.575 119.600 -0.087 0.000 2.067 32 M HA -0.188 4.296 4.480 0.007 0.000 0.260 32 M C 1.456 177.771 176.300 0.024 0.000 1.069 32 M CA 1.857 57.156 55.300 -0.002 0.000 1.117 32 M CB -0.111 32.385 32.600 -0.173 0.000 1.334 32 M HN 0.040 nan 8.290 nan 0.000 0.407 33 F N 0.603 120.591 119.950 0.063 0.000 2.154 33 F HA -0.220 4.310 4.527 0.006 0.000 0.301 33 F C 2.249 178.058 175.800 0.014 0.000 1.087 33 F CA 1.314 59.341 58.000 0.045 0.000 1.274 33 F CB -1.087 37.913 39.000 0.001 0.000 1.009 33 F HN 0.186 nan 8.300 nan 0.000 0.485 34 L N -1.442 119.865 121.223 0.140 0.000 2.131 34 L HA -0.122 4.222 4.340 0.007 0.000 0.206 34 L C 2.329 179.158 176.870 -0.068 0.000 1.087 34 L CA 0.859 55.718 54.840 0.032 0.000 0.767 34 L CB -0.335 41.714 42.059 -0.017 0.000 0.917 34 L HN 0.022 nan 8.230 nan 0.000 0.441 35 S N -0.824 114.774 115.700 -0.170 0.000 2.446 35 S HA 0.069 4.543 4.470 0.007 0.000 0.225 35 S C 0.032 174.104 174.600 -0.880 0.000 1.016 35 S CA 0.578 58.464 58.200 -0.523 0.000 0.943 35 S CB 0.092 62.899 63.200 -0.655 0.000 0.786 35 S HN 0.198 nan 8.310 nan 0.000 0.508 36 F N 0.506 120.494 119.950 0.063 0.000 2.809 36 F HA 0.395 4.926 4.527 0.007 0.000 0.369 36 F C -2.405 173.460 175.800 0.108 0.000 1.225 36 F CA -2.297 55.746 58.000 0.071 0.000 1.201 36 F CB 1.151 40.189 39.000 0.063 0.000 1.527 36 F HN -0.096 nan 8.300 nan 0.000 0.565 37 P HA -0.162 nan 4.420 nan 0.000 0.221 37 P C 1.761 179.175 177.300 0.191 0.000 1.145 37 P CA 1.629 64.829 63.100 0.168 0.000 0.795 37 P CB -0.052 31.705 31.700 0.094 0.000 0.775 38 T N -3.593 111.075 114.554 0.190 0.000 2.881 38 T HA -0.160 4.194 4.350 0.007 0.000 0.270 38 T C 1.728 176.549 174.700 0.203 0.000 1.068 38 T CA 1.889 64.081 62.100 0.153 0.000 1.131 38 T CB -1.886 67.059 68.868 0.127 0.000 0.871 38 T HN 0.231 nan 8.240 nan 0.000 0.479 39 T N -0.066 114.670 114.554 0.303 0.000 2.977 39 T HA 0.014 4.368 4.350 0.007 0.000 0.271 39 T C 1.786 176.816 174.700 0.550 0.000 1.105 39 T CA 0.766 63.115 62.100 0.416 0.000 1.116 39 T CB -0.520 68.571 68.868 0.371 0.000 0.878 39 T HN 0.427 nan 8.240 nan 0.000 0.509 40 K N 1.165 121.825 120.400 0.432 0.000 2.209 40 K HA -0.085 4.239 4.320 0.007 0.000 0.204 40 K C 2.665 179.393 176.600 0.212 0.000 1.048 40 K CA 1.614 58.100 56.287 0.333 0.000 0.940 40 K CB -0.509 32.073 32.500 0.137 0.000 0.729 40 K HN 0.713 nan 8.250 nan 0.000 0.451 41 T N -1.677 112.926 114.554 0.081 0.000 2.946 41 T HA -0.184 4.170 4.350 0.007 0.000 0.271 41 T C 1.452 176.043 174.700 -0.182 0.000 1.104 41 T CA 1.078 63.117 62.100 -0.101 0.000 1.114 41 T CB -0.325 68.398 68.868 -0.242 0.000 0.867 41 T HN 0.192 nan 8.240 nan 0.000 0.513 42 Y N -0.074 120.235 120.300 0.016 0.000 2.466 42 Y HA 0.436 4.990 4.550 0.007 0.000 0.272 42 Y C 0.373 175.990 175.900 -0.471 0.000 1.169 42 Y CA -0.980 56.962 58.100 -0.264 0.000 1.285 42 Y CB 0.174 38.355 38.460 -0.465 0.000 1.078 42 Y HN 0.253 nan 8.280 nan 0.000 0.523 43 F N 0.638 120.622 119.950 0.058 0.000 2.597 43 F HA 0.350 4.881 4.527 0.007 0.000 0.336 43 F C -1.929 173.808 175.800 -0.106 0.000 1.432 43 F CA -1.940 55.938 58.000 -0.203 0.000 1.120 43 F CB 0.799 39.559 39.000 -0.400 0.000 1.253 43 F HN -0.116 nan 8.300 nan 0.000 0.546 44 P HA -0.110 nan 4.420 nan 0.000 0.231 44 P C 0.803 178.222 177.300 0.198 0.000 1.168 44 P CA 1.190 64.378 63.100 0.146 0.000 0.779 44 P CB -0.060 31.706 31.700 0.110 0.000 0.844 45 H N -2.435 116.712 119.070 0.128 0.000 2.537 45 H HA 0.337 4.897 4.556 0.006 0.000 0.295 45 H C -0.729 174.832 175.328 0.388 0.000 1.054 45 H CA -0.764 55.398 56.048 0.190 0.000 1.156 45 H CB -0.761 29.096 29.762 0.159 0.000 1.468 45 H HN -0.033 nan 8.280 nan 0.000 0.551 46 F N 1.402 121.214 119.950 -0.229 0.000 2.551 46 F HA 0.248 4.779 4.527 0.005 0.000 0.316 46 F C 0.039 175.757 175.800 -0.135 0.000 1.089 46 F CA -1.774 56.096 58.000 -0.217 0.000 0.915 46 F CB 1.898 40.754 39.000 -0.240 0.000 1.186 46 F HN 0.003 nan 8.300 nan 0.000 0.456 47 D N 2.957 123.342 120.400 -0.025 0.000 2.351 47 D HA 0.225 4.869 4.640 0.007 0.000 0.251 47 D C -0.115 176.158 176.300 -0.046 0.000 1.137 47 D CA 0.308 54.285 54.000 -0.038 0.000 0.879 47 D CB 0.752 41.514 40.800 -0.063 0.000 1.181 47 D HN 0.530 nan 8.370 nan 0.000 0.448 48 L N 2.995 124.175 121.223 -0.071 0.000 3.154 48 L HA 0.168 4.512 4.340 0.007 0.000 0.266 48 L C 0.530 177.374 176.870 -0.044 0.000 1.300 48 L CA -0.447 54.315 54.840 -0.129 0.000 1.028 48 L CB 0.079 41.938 42.059 -0.332 0.000 1.412 48 L HN 0.257 nan 8.230 nan 0.000 0.564 49 S N -2.464 113.235 115.700 -0.002 0.000 2.632 49 S HA 0.252 4.726 4.470 0.007 0.000 0.267 49 S C 0.044 174.710 174.600 0.111 0.000 1.276 49 S CA -0.638 57.586 58.200 0.041 0.000 0.998 49 S CB 1.037 64.254 63.200 0.027 0.000 0.953 49 S HN 0.242 nan 8.310 nan 0.000 0.547 50 H N 0.916 119.989 119.070 0.005 0.000 3.034 50 H HA 0.301 4.860 4.556 0.006 0.000 0.324 50 H C 1.403 176.737 175.328 0.010 0.000 1.015 50 H CA 0.997 57.054 56.048 0.014 0.000 1.429 50 H CB -0.552 29.216 29.762 0.010 0.000 1.429 50 H HN 1.239 nan 8.280 nan 0.000 0.585 51 G N 4.586 113.516 108.800 0.217 0.000 2.367 51 G HA2 -0.166 3.798 3.960 0.007 0.000 0.295 51 G HA3 -0.166 3.798 3.960 0.007 0.000 0.295 51 G C -0.546 174.345 174.900 -0.015 0.000 1.019 51 G CA 0.515 45.611 45.100 -0.007 0.000 1.224 51 G HN 0.800 nan 8.290 nan 0.000 0.510 52 S N -0.577 115.134 115.700 0.019 0.000 2.568 52 S HA 0.843 5.317 4.470 0.007 0.000 0.293 52 S C 1.451 176.034 174.600 -0.028 0.000 1.089 52 S CA 0.030 58.222 58.200 -0.014 0.000 0.945 52 S CB 2.041 65.233 63.200 -0.013 0.000 1.077 52 S HN 1.620 nan 8.310 nan 0.000 0.485 53 A N 1.426 124.214 122.820 -0.053 0.000 1.896 53 A HA -0.267 4.057 4.320 0.007 0.000 0.220 53 A C 2.051 179.580 177.584 -0.091 0.000 1.206 53 A CA 2.211 54.210 52.037 -0.064 0.000 0.647 53 A CB -1.202 17.753 19.000 -0.076 0.000 0.828 53 A HN 0.883 nan 8.150 nan 0.000 0.455 54 Q N -0.889 118.795 119.800 -0.195 0.000 2.020 54 Q HA -0.122 4.222 4.340 0.007 0.000 0.202 54 Q C 2.214 178.162 176.000 -0.086 0.000 0.982 54 Q CA 1.768 57.355 55.803 -0.361 0.000 0.838 54 Q CB -0.440 27.751 28.738 -0.911 0.000 0.899 54 Q HN 0.494 nan 8.270 nan 0.000 0.423 55 V N 1.368 121.295 119.914 0.022 0.000 2.343 55 V HA -0.265 3.858 4.120 0.007 0.000 0.247 55 V C 2.246 178.424 176.094 0.140 0.000 1.051 55 V CA 1.694 64.105 62.300 0.184 0.000 1.036 55 V CB -0.497 31.434 31.823 0.180 0.000 0.654 55 V HN 0.303 nan 8.190 nan 0.000 0.451 56 K N -0.143 120.304 120.400 0.078 0.000 2.147 56 K HA -0.134 4.190 4.320 0.007 0.000 0.205 56 K C 2.062 178.702 176.600 0.066 0.000 1.049 56 K CA 1.510 57.834 56.287 0.061 0.000 0.936 56 K CB -0.366 32.154 32.500 0.033 0.000 0.722 56 K HN 0.568 nan 8.250 nan 0.000 0.446 57 G N -1.122 107.721 108.800 0.072 0.000 2.492 57 G HA2 -0.189 3.774 3.960 0.007 0.000 0.214 57 G HA3 -0.189 3.774 3.960 0.007 0.000 0.214 57 G C 1.260 176.264 174.900 0.173 0.000 1.147 57 G CA 0.256 45.408 45.100 0.087 0.000 0.809 57 G HN 0.307 nan 8.290 nan 0.000 0.533 58 H N 1.062 120.198 119.070 0.109 0.000 2.470 58 H HA 0.079 4.639 4.556 0.005 0.000 0.289 58 H C 2.556 177.978 175.328 0.157 0.000 1.033 58 H CA 1.314 57.481 56.048 0.199 0.000 1.331 58 H CB -0.479 29.509 29.762 0.377 0.000 1.414 58 H HN 0.188 nan 8.280 nan 0.000 0.545 59 G N 0.625 109.458 108.800 0.056 0.000 2.440 59 G HA2 -0.293 3.671 3.960 0.007 0.000 0.218 59 G HA3 -0.293 3.671 3.960 0.007 0.000 0.218 59 G C 1.760 176.666 174.900 0.010 0.000 1.154 59 G CA 0.703 45.796 45.100 -0.012 0.000 0.767 59 G HN 0.388 nan 8.290 nan 0.000 0.552 60 K N 0.340 120.771 120.400 0.052 0.000 2.211 60 K HA -0.002 4.322 4.320 0.007 0.000 0.203 60 K C 2.460 179.104 176.600 0.073 0.000 1.050 60 K CA 0.761 57.083 56.287 0.058 0.000 0.945 60 K CB -0.110 32.425 32.500 0.059 0.000 0.732 60 K HN 0.225 nan 8.250 nan 0.000 0.451 61 K N 0.092 120.548 120.400 0.094 0.000 2.057 61 K HA -0.084 4.239 4.320 0.007 0.000 0.206 61 K C 1.982 178.628 176.600 0.075 0.000 1.050 61 K CA 1.116 57.480 56.287 0.128 0.000 0.935 61 K CB 0.108 32.779 32.500 0.284 0.000 0.715 61 K HN -0.029 nan 8.250 nan 0.000 0.439 62 V N 0.977 120.882 119.914 -0.015 0.000 2.346 62 V HA -0.147 3.977 4.120 0.007 0.000 0.244 62 V C 2.290 178.423 176.094 0.065 0.000 1.037 62 V CA 1.821 64.111 62.300 -0.017 0.000 1.029 62 V CB -0.459 31.290 31.823 -0.124 0.000 0.663 62 V HN 0.300 nan 8.190 nan 0.000 0.454 63 A N -0.039 122.845 122.820 0.108 0.000 1.902 63 A HA -0.268 4.056 4.320 0.007 0.000 0.217 63 A C 1.943 179.670 177.584 0.240 0.000 1.181 63 A CA 2.123 54.306 52.037 0.243 0.000 0.623 63 A CB -0.687 18.437 19.000 0.206 0.000 0.818 63 A HN 0.514 nan 8.150 nan 0.000 0.443 64 D N -0.175 120.314 120.400 0.148 0.000 2.182 64 D HA -0.033 4.611 4.640 0.007 0.000 0.201 64 D C 2.072 178.430 176.300 0.097 0.000 0.986 64 D CA 1.405 55.481 54.000 0.126 0.000 0.847 64 D CB -0.202 40.652 40.800 0.091 0.000 0.942 64 D HN 0.439 nan 8.370 nan 0.000 0.467 65 A N -0.223 122.642 122.820 0.075 0.000 2.016 65 A HA 0.021 4.345 4.320 0.007 0.000 0.217 65 A C 2.233 179.812 177.584 -0.008 0.000 1.162 65 A CA 0.374 52.430 52.037 0.032 0.000 0.662 65 A CB -0.362 18.661 19.000 0.038 0.000 0.812 65 A HN 0.192 nan 8.150 nan 0.000 0.450 66 L N -0.753 120.466 121.223 -0.007 0.000 2.072 66 L HA -0.135 4.209 4.340 0.007 0.000 0.205 66 L C 2.776 179.542 176.870 -0.172 0.000 1.079 66 L CA 1.709 56.464 54.840 -0.142 0.000 0.752 66 L CB -1.002 40.906 42.059 -0.252 0.000 0.906 66 L HN 0.332 nan 8.230 nan 0.000 0.436 67 T N -0.315 114.264 114.554 0.041 0.000 2.607 67 T HA -0.255 4.099 4.350 0.007 0.000 0.267 67 T C 1.698 176.431 174.700 0.055 0.000 1.049 67 T CA 2.006 64.194 62.100 0.147 0.000 1.162 67 T CB -0.469 68.600 68.868 0.335 0.000 0.863 67 T HN 0.257 nan 8.240 nan 0.000 0.424 68 N N 1.441 120.160 118.700 0.032 0.000 2.192 68 N HA -0.102 4.642 4.740 0.007 0.000 0.188 68 N C 1.695 177.167 175.510 -0.064 0.000 1.013 68 N CA 1.559 54.581 53.050 -0.047 0.000 0.863 68 N CB -0.418 37.996 38.487 -0.121 0.000 0.990 68 N HN 0.448 nan 8.380 nan 0.000 0.430 69 A N -0.615 122.192 122.820 -0.022 0.000 1.935 69 A HA 0.081 4.405 4.320 0.007 0.000 0.214 69 A C 2.444 180.112 177.584 0.141 0.000 1.178 69 A CA 0.909 52.975 52.037 0.047 0.000 0.640 69 A CB -0.555 18.450 19.000 0.009 0.000 0.825 69 A HN 0.138 nan 8.150 nan 0.000 0.447 70 V N 0.167 120.108 119.914 0.045 0.000 2.261 70 V HA -0.266 3.858 4.120 0.007 0.000 0.246 70 V C 3.095 179.212 176.094 0.037 0.000 1.047 70 V CA 1.961 64.219 62.300 -0.070 0.000 1.015 70 V CB -1.257 30.402 31.823 -0.274 0.000 0.642 70 V HN 0.599 nan 8.190 nan 0.000 0.446 71 A N -0.408 122.481 122.820 0.115 0.000 1.915 71 A HA -0.295 4.029 4.320 0.007 0.000 0.220 71 A C 1.719 179.421 177.584 0.197 0.000 1.198 71 A CA 2.527 54.680 52.037 0.193 0.000 0.647 71 A CB -0.765 18.433 19.000 0.329 0.000 0.825 71 A HN 0.758 nan 8.150 nan 0.000 0.456 72 H N -1.667 117.414 119.070 0.019 0.000 2.550 72 H HA 0.343 4.902 4.556 0.005 0.000 0.304 72 H C 1.332 176.678 175.328 0.031 0.000 1.086 72 H CA -0.060 56.001 56.048 0.021 0.000 1.089 72 H CB -0.261 29.514 29.762 0.022 0.000 1.528 72 H HN 0.163 nan 8.280 nan 0.000 0.539 73 V N 0.426 120.417 119.914 0.129 0.000 2.277 73 V HA -0.314 3.810 4.120 0.007 0.000 0.255 73 V C 1.502 177.647 176.094 0.085 0.000 1.074 73 V CA 2.367 64.733 62.300 0.109 0.000 1.058 73 V CB 0.047 31.886 31.823 0.027 0.000 0.656 73 V HN 0.537 nan 8.190 nan 0.000 0.449 74 D N -1.156 119.273 120.400 0.048 0.000 2.336 74 D HA 0.019 4.663 4.640 0.007 0.000 0.229 74 D C 0.580 176.900 176.300 0.034 0.000 1.061 74 D CA 0.799 54.816 54.000 0.030 0.000 0.875 74 D CB 0.215 41.017 40.800 0.004 0.000 0.904 74 D HN 0.601 nan 8.370 nan 0.000 0.525 75 D N -0.834 119.601 120.400 0.060 0.000 2.672 75 D HA 0.114 4.758 4.640 0.007 0.000 0.287 75 D C 1.797 178.138 176.300 0.068 0.000 1.559 75 D CA -0.118 53.917 54.000 0.058 0.000 0.796 75 D CB 0.322 41.160 40.800 0.064 0.000 1.181 75 D HN -0.153 nan 8.370 nan 0.000 0.458 76 M N 0.424 120.062 119.600 0.063 0.000 2.147 76 M HA -0.176 4.308 4.480 0.007 0.000 0.253 76 M C -0.798 175.510 176.300 0.012 0.000 1.075 76 M CA 2.213 57.539 55.300 0.043 0.000 1.085 76 M CB -1.528 31.085 32.600 0.021 0.000 1.305 76 M HN 0.098 nan 8.290 nan 0.000 0.409 77 P HA -0.152 nan 4.420 nan 0.000 0.215 77 P C 0.773 178.076 177.300 0.005 0.000 1.157 77 P CA 1.630 64.725 63.100 -0.008 0.000 0.874 77 P CB -0.265 31.430 31.700 -0.008 0.000 0.790 78 N N -0.926 117.787 118.700 0.021 0.000 2.084 78 N HA -0.133 4.611 4.740 0.007 0.000 0.190 78 N C 1.750 177.276 175.510 0.027 0.000 1.030 78 N CA 1.260 54.328 53.050 0.029 0.000 0.849 78 N CB -0.515 37.999 38.487 0.044 0.000 1.012 78 N HN 0.014 nan 8.380 nan 0.000 0.423 79 A N 0.172 123.013 122.820 0.034 0.000 2.067 79 A HA -0.002 4.322 4.320 0.007 0.000 0.219 79 A C 1.793 179.348 177.584 -0.048 0.000 1.158 79 A CA 0.909 52.937 52.037 -0.015 0.000 0.661 79 A CB -0.240 18.727 19.000 -0.054 0.000 0.801 79 A HN 0.253 nan 8.150 nan 0.000 0.452 80 L N -1.059 120.149 121.223 -0.026 0.000 2.640 80 L HA 0.030 4.374 4.340 0.007 0.000 0.230 80 L C 2.442 179.312 176.870 0.001 0.000 1.123 80 L CA 0.608 55.434 54.840 -0.023 0.000 0.900 80 L CB -0.056 41.979 42.059 -0.040 0.000 1.146 80 L HN 0.497 nan 8.230 nan 0.000 0.484 81 S N 1.171 116.875 115.700 0.006 0.000 2.407 81 S HA -0.381 4.093 4.470 0.007 0.000 0.244 81 S C 2.163 176.784 174.600 0.035 0.000 1.077 81 S CA 2.187 60.399 58.200 0.019 0.000 1.159 81 S CB -0.060 63.153 63.200 0.022 0.000 1.045 81 S HN 0.517 nan 8.310 nan 0.000 0.438 82 A N 1.221 124.062 122.820 0.034 0.000 1.865 82 A HA 0.015 4.339 4.320 0.007 0.000 0.217 82 A C 2.346 179.969 177.584 0.066 0.000 1.191 82 A CA 1.717 53.781 52.037 0.046 0.000 0.623 82 A CB -1.033 17.989 19.000 0.037 0.000 0.826 82 A HN 0.605 nan 8.150 nan 0.000 0.444 83 L N 0.628 121.897 121.223 0.076 0.000 2.261 83 L HA -0.219 4.125 4.340 0.007 0.000 0.216 83 L C 2.837 179.826 176.870 0.200 0.000 1.114 83 L CA 1.478 56.405 54.840 0.144 0.000 0.777 83 L CB -0.314 41.825 42.059 0.133 0.000 0.910 83 L HN 0.639 nan 8.230 nan 0.000 0.440 84 S N -1.756 114.005 115.700 0.101 0.000 2.388 84 S HA -0.102 4.372 4.470 0.007 0.000 0.223 84 S C 1.482 176.103 174.600 0.036 0.000 1.034 84 S CA 0.604 58.841 58.200 0.062 0.000 0.963 84 S CB -0.316 62.882 63.200 -0.002 0.000 0.827 84 S HN 0.289 nan 8.310 nan 0.000 0.481 85 D N 1.731 122.173 120.400 0.069 0.000 2.182 85 D HA -0.012 4.632 4.640 0.007 0.000 0.201 85 D C 1.739 178.099 176.300 0.100 0.000 0.986 85 D CA 0.572 54.663 54.000 0.152 0.000 0.847 85 D CB -0.390 40.541 40.800 0.220 0.000 0.942 85 D HN 0.312 nan 8.370 nan 0.000 0.467 86 L N -0.542 120.711 121.223 0.051 0.000 2.156 86 L HA -0.068 4.276 4.340 0.007 0.000 0.208 86 L C 1.382 178.172 176.870 -0.133 0.000 1.095 86 L CA 1.631 56.446 54.840 -0.042 0.000 0.770 86 L CB -0.084 41.918 42.059 -0.094 0.000 0.914 86 L HN 0.059 nan 8.230 nan 0.000 0.439 87 H N -1.949 117.118 119.070 -0.004 0.000 2.539 87 H HA 0.332 4.891 4.556 0.006 0.000 0.269 87 H C 1.613 176.911 175.328 -0.049 0.000 0.980 87 H CA 0.607 56.657 56.048 0.004 0.000 1.152 87 H CB 0.414 30.242 29.762 0.110 0.000 1.407 87 H HN 0.417 nan 8.280 nan 0.000 0.564 88 A N -0.811 121.975 122.820 -0.055 0.000 2.070 88 A HA 0.089 4.413 4.320 0.007 0.000 0.202 88 A C 1.263 178.658 177.584 -0.315 0.000 1.277 88 A CA 0.187 52.081 52.037 -0.238 0.000 0.872 88 A CB 0.338 19.085 19.000 -0.422 0.000 0.933 88 A HN 0.314 nan 8.150 nan 0.000 0.475 89 H N -0.773 118.302 119.070 0.008 0.000 2.481 89 H HA 0.166 4.726 4.556 0.007 0.000 0.291 89 H C 1.794 177.114 175.328 -0.014 0.000 1.009 89 H CA 1.204 57.250 56.048 -0.003 0.000 1.282 89 H CB 0.147 29.906 29.762 -0.006 0.000 1.457 89 H HN 0.440 nan 8.280 nan 0.000 0.525 90 K N 1.260 121.707 120.400 0.078 0.000 2.017 90 K HA 0.021 4.345 4.320 0.007 0.000 0.207 90 K C 2.073 178.660 176.600 -0.022 0.000 1.035 90 K CA 0.542 56.837 56.287 0.013 0.000 0.947 90 K CB 0.029 32.516 32.500 -0.022 0.000 0.749 90 K HN 0.046 nan 8.250 nan 0.000 0.443 91 L N 0.750 121.933 121.223 -0.066 0.000 2.068 91 L HA 0.023 4.367 4.340 0.007 0.000 0.204 91 L C 0.126 176.990 176.870 -0.010 0.000 1.076 91 L CA 0.613 55.407 54.840 -0.076 0.000 0.753 91 L CB -0.340 41.609 42.059 -0.182 0.000 0.910 91 L HN 0.284 nan 8.230 nan 0.000 0.439 92 R N -0.339 120.156 120.500 -0.009 0.000 2.717 92 R HA -0.101 4.243 4.340 0.007 0.000 0.298 92 R C -1.207 175.130 176.300 0.061 0.000 0.971 92 R CA -0.248 55.868 56.100 0.028 0.000 0.773 92 R CB -2.420 27.905 30.300 0.042 0.000 2.073 92 R HN 0.067 nan 8.270 nan 0.000 0.494 93 V N 1.864 121.784 119.914 0.010 0.000 2.483 93 V HA 0.196 4.320 4.120 0.007 0.000 0.295 93 V C 0.819 176.973 176.094 0.099 0.000 1.035 93 V CA -0.652 61.565 62.300 -0.139 0.000 0.896 93 V CB 1.838 33.418 31.823 -0.405 0.000 0.986 93 V HN 0.454 nan 8.190 nan 0.000 0.447 94 D N 5.595 126.092 120.400 0.160 0.000 2.401 94 D HA 0.096 4.740 4.640 0.007 0.000 0.254 94 D C -1.602 174.829 176.300 0.218 0.000 1.192 94 D CA -1.307 52.797 54.000 0.173 0.000 0.885 94 D CB 1.992 42.899 40.800 0.178 0.000 1.147 94 D HN 0.236 nan 8.370 nan 0.000 0.478 95 P HA -0.192 nan 4.420 nan 0.000 0.219 95 P C 1.453 178.886 177.300 0.221 0.000 1.145 95 P CA 0.608 63.797 63.100 0.148 0.000 0.813 95 P CB 0.324 32.007 31.700 -0.029 0.000 0.771 96 V N -0.891 119.107 119.914 0.139 0.000 2.548 96 V HA -0.218 3.906 4.120 0.007 0.000 0.249 96 V C 1.809 177.930 176.094 0.045 0.000 1.055 96 V CA 1.974 64.316 62.300 0.070 0.000 1.065 96 V CB -1.361 30.487 31.823 0.041 0.000 0.681 96 V HN 0.176 nan 8.190 nan 0.000 0.462 97 N N -0.202 118.534 118.700 0.061 0.000 2.381 97 N HA -0.092 4.652 4.740 0.007 0.000 0.182 97 N C 1.561 176.981 175.510 -0.150 0.000 1.025 97 N CA 1.021 54.037 53.050 -0.058 0.000 0.888 97 N CB -0.250 38.202 38.487 -0.059 0.000 0.965 97 N HN 0.421 nan 8.380 nan 0.000 0.438 98 F N 1.342 121.234 119.950 -0.097 0.000 2.186 98 F HA -0.040 4.491 4.527 0.005 0.000 0.299 98 F C 2.089 177.829 175.800 -0.100 0.000 1.090 98 F CA 0.986 58.920 58.000 -0.110 0.000 1.307 98 F CB -0.034 38.892 39.000 -0.124 0.000 1.019 98 F HN -0.058 nan 8.300 nan 0.000 0.489 99 K N 0.254 120.700 120.400 0.077 0.000 2.057 99 K HA -0.120 4.204 4.320 0.007 0.000 0.206 99 K C 1.974 178.541 176.600 -0.054 0.000 1.050 99 K CA 1.262 57.553 56.287 0.006 0.000 0.935 99 K CB -0.381 32.103 32.500 -0.025 0.000 0.715 99 K HN 0.290 nan 8.250 nan 0.000 0.439 100 L N 0.596 121.713 121.223 -0.177 0.000 2.056 100 L HA -0.171 4.173 4.340 0.007 0.000 0.207 100 L C 2.450 179.265 176.870 -0.092 0.000 1.078 100 L CA 0.558 55.212 54.840 -0.310 0.000 0.749 100 L CB -0.561 41.114 42.059 -0.640 0.000 0.901 100 L HN 0.148 nan 8.230 nan 0.000 0.433 101 L N -0.388 120.772 121.223 -0.104 0.000 2.046 101 L HA -0.144 4.200 4.340 0.007 0.000 0.208 101 L C 2.538 179.397 176.870 -0.018 0.000 1.077 101 L CA 1.755 56.543 54.840 -0.086 0.000 0.747 101 L CB -0.460 41.499 42.059 -0.166 0.000 0.896 101 L HN 0.085 nan 8.230 nan 0.000 0.432 102 S N -1.417 114.293 115.700 0.016 0.000 2.383 102 S HA -0.224 4.250 4.470 0.007 0.000 0.227 102 S C 1.872 176.533 174.600 0.101 0.000 1.026 102 S CA 1.188 59.422 58.200 0.056 0.000 0.981 102 S CB -0.651 62.587 63.200 0.063 0.000 0.818 102 S HN 0.755 nan 8.310 nan 0.000 0.472 103 H N 1.231 120.320 119.070 0.031 0.000 2.289 103 H HA -0.135 4.424 4.556 0.006 0.000 0.296 103 H C 2.170 177.536 175.328 0.063 0.000 1.091 103 H CA 1.997 58.084 56.048 0.065 0.000 1.274 103 H CB -0.933 28.872 29.762 0.072 0.000 1.364 103 H HN 0.365 nan 8.280 nan 0.000 0.490 104 C N 0.297 119.583 119.300 -0.023 0.000 2.413 104 C HA -0.131 4.333 4.460 0.007 0.000 0.277 104 C C 2.914 177.843 174.990 -0.102 0.000 1.228 104 C CA 0.797 59.756 59.018 -0.098 0.000 1.731 104 C CB -1.231 26.520 27.740 0.017 0.000 2.042 104 C HN 0.580 nan 8.230 nan 0.000 0.468 105 L N 0.544 121.752 121.223 -0.025 0.000 2.051 105 L HA -0.182 4.162 4.340 0.007 0.000 0.214 105 L C 2.360 179.222 176.870 -0.013 0.000 1.076 105 L CA 1.886 56.740 54.840 0.024 0.000 0.758 105 L CB -1.433 40.692 42.059 0.111 0.000 0.890 105 L HN 0.420 nan 8.230 nan 0.000 0.433 106 L N -2.012 119.195 121.223 -0.027 0.000 2.027 106 L HA -0.204 4.140 4.340 0.007 0.000 0.206 106 L C 2.544 179.244 176.870 -0.282 0.000 1.074 106 L CA 0.622 55.438 54.840 -0.040 0.000 0.745 106 L CB -0.658 41.425 42.059 0.041 0.000 0.898 106 L HN 0.014 nan 8.230 nan 0.000 0.433 107 V N -0.244 119.468 119.914 -0.338 0.000 2.278 107 V HA -0.371 3.753 4.120 0.007 0.000 0.251 107 V C 2.589 178.488 176.094 -0.324 0.000 1.062 107 V CA 2.552 64.633 62.300 -0.365 0.000 1.038 107 V CB -0.694 30.920 31.823 -0.348 0.000 0.646 107 V HN 0.508 nan 8.190 nan 0.000 0.447 108 T N -0.129 114.277 114.554 -0.246 0.000 2.701 108 T HA -0.091 4.262 4.350 0.007 0.000 0.263 108 T C 1.868 176.367 174.700 -0.335 0.000 1.040 108 T CA 1.504 63.464 62.100 -0.233 0.000 1.147 108 T CB -0.267 68.484 68.868 -0.195 0.000 0.865 108 T HN 0.273 nan 8.240 nan 0.000 0.426 109 L N 0.838 121.886 121.223 -0.291 0.000 2.012 109 L HA -0.145 4.199 4.340 0.007 0.000 0.210 109 L C 2.999 179.634 176.870 -0.393 0.000 1.073 109 L CA 1.437 56.119 54.840 -0.263 0.000 0.748 109 L CB -0.752 41.319 42.059 0.019 0.000 0.891 109 L HN 0.264 nan 8.230 nan 0.000 0.431 110 A N -0.280 122.080 122.820 -0.766 0.000 2.070 110 A HA -0.110 4.214 4.320 0.007 0.000 0.220 110 A C 2.393 179.664 177.584 -0.523 0.000 1.159 110 A CA 1.577 52.901 52.037 -1.189 0.000 0.656 110 A CB -0.460 17.553 19.000 -1.645 0.000 0.800 110 A HN 0.452 nan 8.150 nan 0.000 0.453 111 A N -1.403 121.219 122.820 -0.329 0.000 2.021 111 A HA 0.001 4.325 4.320 0.007 0.000 0.216 111 A C 1.649 179.106 177.584 -0.212 0.000 1.163 111 A CA 1.138 53.041 52.037 -0.223 0.000 0.676 111 A CB -0.485 18.405 19.000 -0.183 0.000 0.818 111 A HN 0.766 nan 8.150 nan 0.000 0.453 112 H N -1.869 116.981 119.070 -0.367 0.000 3.058 112 H HA 0.361 4.921 4.556 0.007 0.000 0.266 112 H C -0.443 174.799 175.328 -0.143 0.000 1.135 112 H CA -0.260 55.624 56.048 -0.273 0.000 1.174 112 H CB 0.486 30.019 29.762 -0.381 0.000 1.581 112 H HN 0.256 nan 8.280 nan 0.000 0.553 113 L N 2.286 123.504 121.223 -0.009 0.000 2.825 113 L HA 0.249 4.593 4.340 0.007 0.000 0.236 113 L C -1.980 174.928 176.870 0.064 0.000 1.301 113 L CA -1.516 53.356 54.840 0.053 0.000 0.977 113 L CB 0.910 43.027 42.059 0.097 0.000 1.300 113 L HN -0.070 nan 8.230 nan 0.000 0.486 114 P HA -0.244 nan 4.420 nan 0.000 0.216 114 P C 1.605 178.956 177.300 0.084 0.000 1.157 114 P CA 1.686 64.808 63.100 0.036 0.000 0.880 114 P CB 0.422 32.127 31.700 0.009 0.000 0.791 115 A N -0.657 122.207 122.820 0.073 0.000 1.872 115 A HA -0.166 4.158 4.320 0.007 0.000 0.214 115 A C 2.192 179.833 177.584 0.095 0.000 1.187 115 A CA 1.585 53.666 52.037 0.074 0.000 0.614 115 A CB -1.193 17.839 19.000 0.053 0.000 0.826 115 A HN 0.075 nan 8.150 nan 0.000 0.442 116 E N -0.831 119.436 120.200 0.111 0.000 2.106 116 E HA -0.070 4.284 4.350 0.007 0.000 0.192 116 E C 0.606 177.299 176.600 0.155 0.000 0.984 116 E CA 0.504 56.976 56.400 0.119 0.000 0.806 116 E CB -0.301 29.471 29.700 0.120 0.000 0.750 116 E HN 0.524 nan 8.360 nan 0.000 0.458 117 F N 2.527 122.497 119.950 0.034 0.000 2.591 117 F HA -0.005 4.526 4.527 0.006 0.000 0.378 117 F C 0.135 175.972 175.800 0.062 0.000 1.181 117 F CA -0.056 57.966 58.000 0.038 0.000 1.340 117 F CB -0.807 38.194 39.000 0.002 0.000 1.749 117 F HN -0.193 nan 8.300 nan 0.000 0.662 118 T N 0.726 115.254 114.554 -0.044 0.000 2.868 118 T HA 0.193 4.547 4.350 0.007 0.000 0.292 118 T C -1.542 173.088 174.700 -0.116 0.000 1.028 118 T CA -1.751 60.325 62.100 -0.041 0.000 1.059 118 T CB 1.161 70.020 68.868 -0.015 0.000 0.991 118 T HN 0.061 nan 8.240 nan 0.000 0.531 119 P HA -0.074 nan 4.420 nan 0.000 0.221 119 P C 1.115 178.357 177.300 -0.096 0.000 1.141 119 P CA 1.108 64.164 63.100 -0.074 0.000 0.794 119 P CB -0.165 31.511 31.700 -0.041 0.000 0.764 120 A N -1.442 121.332 122.820 -0.076 0.000 1.973 120 A HA 0.010 4.334 4.320 0.007 0.000 0.210 120 A C 2.133 179.678 177.584 -0.066 0.000 1.200 120 A CA 0.708 52.708 52.037 -0.061 0.000 0.707 120 A CB -1.019 17.958 19.000 -0.039 0.000 0.862 120 A HN -0.009 nan 8.150 nan 0.000 0.461 121 V N -0.052 119.810 119.914 -0.087 0.000 2.358 121 V HA -0.279 3.845 4.120 0.007 0.000 0.246 121 V C 2.385 178.377 176.094 -0.169 0.000 1.047 121 V CA 2.258 64.500 62.300 -0.095 0.000 1.035 121 V CB -1.251 30.528 31.823 -0.073 0.000 0.658 121 V HN 0.842 nan 8.190 nan 0.000 0.452 122 H N 0.553 119.308 119.070 -0.525 0.000 2.289 122 H HA -0.245 4.315 4.556 0.006 0.000 0.296 122 H C 2.264 177.447 175.328 -0.241 0.000 1.091 122 H CA 1.821 57.447 56.048 -0.703 0.000 1.274 122 H CB -0.033 29.281 29.762 -0.746 0.000 1.364 122 H HN 0.396 nan 8.280 nan 0.000 0.490 123 A N 0.399 123.202 122.820 -0.028 0.000 1.852 123 A HA -0.266 4.058 4.320 0.007 0.000 0.217 123 A C 2.636 180.242 177.584 0.037 0.000 1.215 123 A CA 2.436 54.457 52.037 -0.027 0.000 0.641 123 A CB -1.292 17.670 19.000 -0.063 0.000 0.838 123 A HN 0.571 nan 8.150 nan 0.000 0.450 124 S N -0.315 115.398 115.700 0.022 0.000 2.402 124 S HA -0.128 4.346 4.470 0.007 0.000 0.233 124 S C 1.804 176.466 174.600 0.102 0.000 1.030 124 S CA 1.484 59.710 58.200 0.043 0.000 1.003 124 S CB -0.475 62.729 63.200 0.008 0.000 0.813 124 S HN 0.449 nan 8.310 nan 0.000 0.477 125 L N 0.813 122.103 121.223 0.113 0.000 2.093 125 L HA -0.146 4.198 4.340 0.007 0.000 0.208 125 L C 2.328 179.343 176.870 0.241 0.000 1.085 125 L CA 1.403 56.361 54.840 0.196 0.000 0.755 125 L CB -0.399 41.779 42.059 0.198 0.000 0.904 125 L HN 0.294 nan 8.230 nan 0.000 0.435 126 D N -0.103 120.422 120.400 0.208 0.000 2.144 126 D HA -0.189 4.455 4.640 0.007 0.000 0.200 126 D C 2.106 178.485 176.300 0.132 0.000 0.978 126 D CA 1.156 55.268 54.000 0.187 0.000 0.833 126 D CB 0.222 41.146 40.800 0.205 0.000 0.961 126 D HN 0.067 nan 8.370 nan 0.000 0.470 127 K N -0.948 119.524 120.400 0.121 0.000 2.211 127 K HA -0.067 4.257 4.320 0.007 0.000 0.203 127 K C 1.666 178.337 176.600 0.119 0.000 1.050 127 K CA 0.514 56.856 56.287 0.091 0.000 0.945 127 K CB -0.133 32.410 32.500 0.072 0.000 0.732 127 K HN 0.181 nan 8.250 nan 0.000 0.451 128 F N 1.351 121.300 119.950 -0.002 0.000 2.074 128 F HA -0.076 4.455 4.527 0.006 0.000 0.293 128 F C 1.527 177.307 175.800 -0.032 0.000 1.116 128 F CA 1.252 59.236 58.000 -0.026 0.000 1.212 128 F CB -0.359 38.621 39.000 -0.034 0.000 0.998 128 F HN -0.178 nan 8.300 nan 0.000 0.471 129 L N 0.210 121.349 121.223 -0.141 0.000 2.353 129 L HA -0.119 4.225 4.340 0.007 0.000 0.220 129 L C 2.583 179.355 176.870 -0.163 0.000 1.133 129 L CA 0.966 55.659 54.840 -0.245 0.000 0.798 129 L CB -1.128 40.902 42.059 -0.047 0.000 0.922 129 L HN 0.274 nan 8.230 nan 0.000 0.445 130 A N -1.039 121.730 122.820 -0.086 0.000 1.929 130 A HA -0.124 4.200 4.320 0.007 0.000 0.216 130 A C 2.521 180.031 177.584 -0.123 0.000 1.176 130 A CA 1.774 53.768 52.037 -0.071 0.000 0.628 130 A CB -0.417 18.570 19.000 -0.022 0.000 0.816 130 A HN 0.322 nan 8.150 nan 0.000 0.444 131 S N -0.567 115.049 115.700 -0.141 0.000 2.414 131 S HA -0.050 4.424 4.470 0.007 0.000 0.227 131 S C 1.809 176.274 174.600 -0.225 0.000 1.022 131 S CA 1.130 59.242 58.200 -0.147 0.000 0.958 131 S CB -0.151 63.000 63.200 -0.081 0.000 0.797 131 S HN 0.323 nan 8.310 nan 0.000 0.493 132 V N 1.365 121.067 119.914 -0.353 0.000 2.453 132 V HA -0.102 4.022 4.120 0.007 0.000 0.247 132 V C 2.355 178.295 176.094 -0.257 0.000 1.048 132 V CA 1.590 63.675 62.300 -0.358 0.000 1.049 132 V CB -0.772 30.733 31.823 -0.530 0.000 0.672 132 V HN 0.400 nan 8.190 nan 0.000 0.457 133 S N -0.267 115.294 115.700 -0.231 0.000 2.356 133 S HA -0.212 4.262 4.470 0.007 0.000 0.223 133 S C 2.128 176.458 174.600 -0.451 0.000 1.032 133 S CA 2.031 60.051 58.200 -0.299 0.000 1.005 133 S CB -0.417 62.681 63.200 -0.170 0.000 0.867 133 S HN 0.651 nan 8.310 nan 0.000 0.449 134 T N 1.876 116.253 114.554 -0.294 0.000 2.720 134 T HA -0.059 4.295 4.350 0.007 0.000 0.268 134 T C 1.780 176.338 174.700 -0.237 0.000 1.037 134 T CA 1.170 63.119 62.100 -0.252 0.000 1.144 134 T CB -0.284 68.486 68.868 -0.162 0.000 0.864 134 T HN 0.187 nan 8.240 nan 0.000 0.444 135 V N 1.077 120.868 119.914 -0.205 0.000 2.970 135 V HA 0.072 4.196 4.120 0.007 0.000 0.260 135 V C 1.974 177.965 176.094 -0.170 0.000 1.100 135 V CA 1.067 63.273 62.300 -0.157 0.000 1.122 135 V CB -0.481 31.270 31.823 -0.120 0.000 0.721 135 V HN 0.462 nan 8.190 nan 0.000 0.483 136 L N 0.208 121.276 121.223 -0.257 0.000 2.607 136 L HA 0.071 4.415 4.340 0.007 0.000 0.228 136 L C 1.878 178.552 176.870 -0.327 0.000 1.123 136 L CA 1.017 55.712 54.840 -0.242 0.000 0.890 136 L CB -0.096 41.821 42.059 -0.237 0.000 1.103 136 L HN 0.495 nan 8.230 nan 0.000 0.468 137 T N -4.954 109.352 114.554 -0.414 0.000 3.084 137 T HA 0.143 4.496 4.350 0.007 0.000 0.270 137 T C 0.708 175.275 174.700 -0.223 0.000 1.008 137 T CA -0.032 61.849 62.100 -0.365 0.000 0.900 137 T CB 0.210 68.772 68.868 -0.511 0.000 1.084 137 T HN 0.158 nan 8.240 nan 0.000 0.538 138 S N 0.000 115.590 115.700 -0.183 0.000 2.498 138 S HA 0.000 4.474 4.470 0.007 0.000 0.327 138 S CA 0.000 58.124 58.200 -0.127 0.000 1.107 138 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517