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 2yrs_1_M 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 0.000 176.098 176.094 0.006 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 1 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 2 L N 3.874 125.108 121.223 0.017 0.000 2.305 2 L HA 0.625 4.965 4.340 0.000 0.000 0.281 2 L C 1.003 177.884 176.870 0.018 0.000 1.085 2 L CA 0.034 54.892 54.840 0.030 0.000 0.813 2 L CB 1.786 43.880 42.059 0.058 0.000 1.157 2 L HN 0.916 nan 8.230 nan 0.000 0.436 3 S N 2.966 118.673 115.700 0.013 0.000 2.655 3 S HA 0.374 4.844 4.470 0.000 0.000 0.265 3 S C -1.913 172.690 174.600 0.004 0.000 1.240 3 S CA -1.126 57.077 58.200 0.006 0.000 0.986 3 S CB 1.197 64.398 63.200 0.002 0.000 0.985 3 S HN 0.394 nan 8.310 nan 0.000 0.562 4 P HA 0.028 nan 4.420 nan 0.000 0.217 4 P C 1.620 178.917 177.300 -0.005 0.000 1.150 4 P CA 1.767 64.865 63.100 -0.002 0.000 0.832 4 P CB -0.323 31.376 31.700 -0.003 0.000 0.787 5 A N 0.237 123.054 122.820 -0.005 0.000 1.927 5 A HA -0.279 4.041 4.320 0.000 0.000 0.220 5 A C 2.011 179.590 177.584 -0.008 0.000 1.185 5 A CA 2.315 54.348 52.037 -0.006 0.000 0.639 5 A CB -1.508 17.488 19.000 -0.006 0.000 0.820 5 A HN 0.120 nan 8.150 nan 0.000 0.451 6 D N -0.215 120.184 120.400 -0.002 0.000 2.084 6 D HA -0.142 4.498 4.640 0.000 0.000 0.194 6 D C 1.962 178.251 176.300 -0.019 0.000 0.990 6 D CA 1.668 55.669 54.000 0.002 0.000 0.826 6 D CB -0.368 40.447 40.800 0.024 0.000 0.971 6 D HN 0.556 nan 8.370 nan 0.000 0.453 7 K N 0.136 120.525 120.400 -0.020 0.000 2.063 7 K HA -0.089 4.231 4.320 0.000 0.000 0.208 7 K C 2.225 178.790 176.600 -0.059 0.000 1.048 7 K CA 1.252 57.511 56.287 -0.047 0.000 0.928 7 K CB -0.269 32.215 32.500 -0.026 0.000 0.713 7 K HN 0.044 nan 8.250 nan 0.000 0.442 8 T N 1.401 115.935 114.554 -0.034 0.000 2.674 8 T HA -0.101 4.249 4.350 0.000 0.000 0.265 8 T C 1.617 176.303 174.700 -0.024 0.000 1.039 8 T CA 1.298 63.383 62.100 -0.026 0.000 1.150 8 T CB -0.284 68.575 68.868 -0.014 0.000 0.864 8 T HN 0.195 nan 8.240 nan 0.000 0.427 9 N N 0.900 119.587 118.700 -0.022 0.000 2.061 9 N HA -0.095 4.646 4.740 0.000 0.000 0.193 9 N C 1.932 177.432 175.510 -0.016 0.000 1.030 9 N CA 0.925 53.967 53.050 -0.013 0.000 0.856 9 N CB -0.771 37.710 38.487 -0.010 0.000 1.023 9 N HN 0.202 nan 8.380 nan 0.000 0.424 10 V N 1.634 121.503 119.914 -0.074 0.000 2.323 10 V HA -0.143 3.977 4.120 0.000 0.000 0.244 10 V C 2.269 178.303 176.094 -0.101 0.000 1.041 10 V CA 1.328 63.529 62.300 -0.165 0.000 1.025 10 V CB -0.305 31.243 31.823 -0.458 0.000 0.656 10 V HN 0.289 nan 8.190 nan 0.000 0.451 11 K N 0.219 120.561 120.400 -0.097 0.000 2.063 11 K HA -0.183 4.137 4.320 0.000 0.000 0.208 11 K C 2.267 178.889 176.600 0.037 0.000 1.048 11 K CA 1.619 57.886 56.287 -0.032 0.000 0.928 11 K CB -0.405 32.069 32.500 -0.043 0.000 0.713 11 K HN 0.484 nan 8.250 nan 0.000 0.442 12 A N 1.310 124.146 122.820 0.026 0.000 1.898 12 A HA -0.050 4.270 4.320 0.000 0.000 0.216 12 A C 2.346 179.973 177.584 0.070 0.000 1.181 12 A CA 1.730 53.791 52.037 0.040 0.000 0.620 12 A CB -0.479 18.537 19.000 0.026 0.000 0.819 12 A HN 0.328 nan 8.150 nan 0.000 0.442 13 A N -1.908 120.973 122.820 0.102 0.000 1.929 13 A HA -0.110 4.210 4.320 0.000 0.000 0.216 13 A C 2.107 179.794 177.584 0.173 0.000 1.176 13 A CA 1.145 53.268 52.037 0.143 0.000 0.628 13 A CB -0.716 18.394 19.000 0.185 0.000 0.816 13 A HN 0.807 nan 8.150 nan 0.000 0.444 14 W N 0.840 122.128 121.300 -0.020 0.000 2.518 14 W HA -0.042 4.618 4.660 0.000 0.000 0.273 14 W C 2.028 178.536 176.519 -0.019 0.000 1.247 14 W CA 1.007 58.341 57.345 -0.018 0.000 1.288 14 W CB -0.288 29.122 29.460 -0.083 0.000 1.107 14 W HN 0.413 nan 8.180 nan 0.000 0.586 15 G N 1.132 110.000 108.800 0.114 0.000 2.529 15 G HA2 -0.340 3.621 3.960 0.000 0.000 0.219 15 G HA3 -0.340 3.621 3.960 0.000 0.000 0.219 15 G C 1.641 176.508 174.900 -0.055 0.000 1.177 15 G CA 1.036 46.147 45.100 0.018 0.000 0.773 15 G HN 0.043 nan 8.290 nan 0.000 0.573 16 K N 0.149 120.531 120.400 -0.030 0.000 2.283 16 K HA 0.056 4.376 4.320 0.000 0.000 0.202 16 K C 2.632 179.196 176.600 -0.060 0.000 1.048 16 K CA 0.451 56.724 56.287 -0.023 0.000 0.948 16 K CB -0.272 32.245 32.500 0.029 0.000 0.742 16 K HN 0.296 nan 8.250 nan 0.000 0.458 17 V N 0.070 119.875 119.914 -0.182 0.000 2.221 17 V HA -0.178 3.942 4.120 0.000 0.000 0.242 17 V C 1.939 177.776 176.094 -0.429 0.000 1.041 17 V CA 1.987 64.086 62.300 -0.335 0.000 0.995 17 V CB -1.015 30.338 31.823 -0.782 0.000 0.635 17 V HN 0.644 nan 8.190 nan 0.000 0.448 18 G N 0.063 108.577 108.800 -0.477 0.000 2.686 18 G HA2 -0.409 3.551 3.960 0.000 0.000 0.329 18 G HA3 -0.409 3.551 3.960 0.000 0.000 0.329 18 G C 1.317 175.991 174.900 -0.376 0.000 1.187 18 G CA 1.251 46.147 45.100 -0.341 0.000 0.965 18 G HN 1.169 nan 8.290 nan 0.000 0.549 19 A N -1.038 121.522 122.820 -0.434 0.000 1.930 19 A HA 0.060 4.380 4.320 0.000 0.000 0.217 19 A C 1.873 179.125 177.584 -0.554 0.000 1.175 19 A CA 2.153 53.907 52.037 -0.472 0.000 0.627 19 A CB -0.599 18.081 19.000 -0.534 0.000 0.815 19 A HN 0.799 nan 8.150 nan 0.000 0.443 20 H N -0.316 118.464 119.070 -0.484 0.000 2.547 20 H HA 0.291 4.847 4.556 0.000 0.000 0.266 20 H C 2.223 177.007 175.328 -0.907 0.000 0.988 20 H CA 0.567 56.172 56.048 -0.738 0.000 1.147 20 H CB -0.492 28.595 29.762 -1.124 0.000 1.365 20 H HN 0.544 nan 8.280 nan 0.000 0.589 21 A N 1.184 123.649 122.820 -0.591 0.000 1.903 21 A HA -0.206 4.114 4.320 0.000 0.000 0.219 21 A C 2.819 180.282 177.584 -0.202 0.000 1.191 21 A CA 1.974 53.738 52.037 -0.455 0.000 0.638 21 A CB -1.220 17.614 19.000 -0.275 0.000 0.823 21 A HN 0.481 nan 8.150 nan 0.000 0.451 22 G N -0.590 108.128 108.800 -0.138 0.000 2.422 22 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 22 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 22 G C 1.462 176.344 174.900 -0.030 0.000 1.140 22 G CA 1.181 46.255 45.100 -0.043 0.000 0.775 22 G HN 0.801 nan 8.290 nan 0.000 0.545 23 E N -0.548 119.601 120.200 -0.085 0.000 2.047 23 E HA -0.178 4.172 4.350 0.000 0.000 0.191 23 E C 2.064 178.721 176.600 0.095 0.000 0.987 23 E CA 0.753 57.142 56.400 -0.019 0.000 0.799 23 E CB -0.383 29.291 29.700 -0.043 0.000 0.752 23 E HN 0.398 nan 8.360 nan 0.000 0.449 24 Y N 1.108 121.311 120.300 -0.161 0.000 2.097 24 Y HA -0.069 4.481 4.550 0.000 0.000 0.282 24 Y C 2.747 178.620 175.900 -0.045 0.000 1.152 24 Y CA 1.026 59.028 58.100 -0.163 0.000 1.136 24 Y CB -1.533 36.794 38.460 -0.222 0.000 0.975 24 Y HN 0.255 nan 8.280 nan 0.000 0.498 25 G N -0.067 108.832 108.800 0.164 0.000 2.624 25 G HA2 -0.341 3.619 3.960 0.000 0.000 0.221 25 G HA3 -0.341 3.619 3.960 0.000 0.000 0.221 25 G C 1.953 176.896 174.900 0.071 0.000 1.169 25 G CA 2.140 47.311 45.100 0.118 0.000 0.771 25 G HN 0.521 nan 8.290 nan 0.000 0.598 26 A N 0.020 122.879 122.820 0.066 0.000 1.930 26 A HA 0.135 4.455 4.320 0.000 0.000 0.215 26 A C 2.157 179.766 177.584 0.041 0.000 1.176 26 A CA 1.801 53.872 52.037 0.055 0.000 0.632 26 A CB -0.359 18.671 19.000 0.050 0.000 0.819 26 A HN 0.509 nan 8.150 nan 0.000 0.445 27 E N 0.235 120.468 120.200 0.055 0.000 2.051 27 E HA -0.162 4.188 4.350 0.000 0.000 0.192 27 E C 2.173 178.780 176.600 0.011 0.000 0.991 27 E CA 1.111 57.541 56.400 0.050 0.000 0.799 27 E CB -0.276 29.476 29.700 0.087 0.000 0.748 27 E HN 0.502 nan 8.360 nan 0.000 0.449 28 A N 1.265 124.089 122.820 0.006 0.000 1.903 28 A HA -0.226 4.094 4.320 0.000 0.000 0.219 28 A C 2.251 179.771 177.584 -0.106 0.000 1.191 28 A CA 1.704 53.725 52.037 -0.027 0.000 0.638 28 A CB -0.912 18.097 19.000 0.014 0.000 0.823 28 A HN 0.343 nan 8.150 nan 0.000 0.451 29 L N -0.814 120.321 121.223 -0.146 0.000 2.046 29 L HA -0.227 4.113 4.340 0.000 0.000 0.208 29 L C 2.713 179.275 176.870 -0.513 0.000 1.077 29 L CA 1.959 56.556 54.840 -0.406 0.000 0.747 29 L CB -0.494 41.394 42.059 -0.284 0.000 0.896 29 L HN 0.732 nan 8.230 nan 0.000 0.432 30 E N 0.376 120.499 120.200 -0.128 0.000 2.152 30 E HA -0.195 4.155 4.350 0.000 0.000 0.192 30 E C 2.283 178.892 176.600 0.015 0.000 0.983 30 E CA 0.656 57.084 56.400 0.045 0.000 0.818 30 E CB 0.031 29.795 29.700 0.107 0.000 0.758 30 E HN 0.359 nan 8.360 nan 0.000 0.467 31 R N 0.073 120.555 120.500 -0.031 0.000 2.105 31 R HA -0.123 4.217 4.340 0.000 0.000 0.239 31 R C 2.496 178.774 176.300 -0.037 0.000 1.135 31 R CA 1.803 57.884 56.100 -0.032 0.000 0.967 31 R CB -0.372 29.903 30.300 -0.041 0.000 0.861 31 R HN 0.365 nan 8.270 nan 0.000 0.442 32 M N -0.040 119.508 119.600 -0.086 0.000 2.123 32 M HA -0.118 4.362 4.480 0.000 0.000 0.263 32 M C 1.379 177.699 176.300 0.034 0.000 1.069 32 M CA 1.691 56.985 55.300 -0.009 0.000 1.133 32 M CB 0.024 32.508 32.600 -0.193 0.000 1.356 32 M HN -0.009 nan 8.290 nan 0.000 0.415 33 F N 0.711 120.708 119.950 0.078 0.000 2.171 33 F HA -0.166 4.361 4.527 0.000 0.000 0.300 33 F C 2.036 177.857 175.800 0.036 0.000 1.090 33 F CA 1.243 59.279 58.000 0.060 0.000 1.293 33 F CB -1.045 37.964 39.000 0.015 0.000 1.013 33 F HN 0.151 nan 8.300 nan 0.000 0.486 34 L N -1.551 119.772 121.223 0.167 0.000 2.162 34 L HA -0.096 4.244 4.340 0.000 0.000 0.205 34 L C 2.354 179.188 176.870 -0.060 0.000 1.086 34 L CA 0.918 55.794 54.840 0.059 0.000 0.778 34 L CB -0.714 41.367 42.059 0.035 0.000 0.928 34 L HN -0.030 nan 8.230 nan 0.000 0.446 35 S N -0.590 114.997 115.700 -0.189 0.000 2.414 35 S HA 0.041 4.511 4.470 0.000 0.000 0.227 35 S C 0.270 174.416 174.600 -0.756 0.000 1.022 35 S CA 0.886 58.751 58.200 -0.559 0.000 0.958 35 S CB 0.039 62.727 63.200 -0.852 0.000 0.797 35 S HN 0.206 nan 8.310 nan 0.000 0.493 36 F N 0.343 120.347 119.950 0.090 0.000 2.710 36 F HA 0.398 4.925 4.527 0.000 0.000 0.345 36 F C -2.374 173.508 175.800 0.138 0.000 1.362 36 F CA -2.481 55.577 58.000 0.097 0.000 1.175 36 F CB 0.936 39.987 39.000 0.085 0.000 1.561 36 F HN -0.085 nan 8.300 nan 0.000 0.593 37 P HA -0.215 nan 4.420 nan 0.000 0.217 37 P C 1.870 179.301 177.300 0.219 0.000 1.148 37 P CA 2.094 65.312 63.100 0.197 0.000 0.834 37 P CB -0.105 31.665 31.700 0.117 0.000 0.783 38 T N -3.693 110.990 114.554 0.216 0.000 2.897 38 T HA -0.179 4.172 4.350 0.000 0.000 0.271 38 T C 1.667 176.517 174.700 0.250 0.000 1.084 38 T CA 1.960 64.170 62.100 0.182 0.000 1.123 38 T CB -1.832 67.134 68.868 0.163 0.000 0.865 38 T HN 0.261 nan 8.240 nan 0.000 0.496 39 T N 0.231 114.998 114.554 0.356 0.000 2.962 39 T HA 0.008 4.358 4.350 0.000 0.000 0.270 39 T C 1.781 176.850 174.700 0.615 0.000 1.088 39 T CA 0.743 63.140 62.100 0.496 0.000 1.127 39 T CB -0.499 68.622 68.868 0.423 0.000 0.883 39 T HN 0.474 nan 8.240 nan 0.000 0.493 40 K N 1.357 122.017 120.400 0.434 0.000 2.360 40 K HA -0.074 4.246 4.320 0.000 0.000 0.201 40 K C 2.557 179.235 176.600 0.129 0.000 1.046 40 K CA 1.589 58.000 56.287 0.207 0.000 0.945 40 K CB -0.491 32.031 32.500 0.037 0.000 0.750 40 K HN 0.706 nan 8.250 nan 0.000 0.464 41 T N -2.061 112.532 114.554 0.065 0.000 3.007 41 T HA -0.122 4.228 4.350 0.000 0.000 0.270 41 T C 1.394 175.923 174.700 -0.284 0.000 1.107 41 T CA 0.761 62.771 62.100 -0.150 0.000 1.118 41 T CB -0.239 68.462 68.868 -0.277 0.000 0.889 41 T HN 0.198 nan 8.240 nan 0.000 0.506 42 Y N -0.144 120.144 120.300 -0.021 0.000 2.457 42 Y HA 0.453 5.003 4.550 0.000 0.000 0.263 42 Y C 0.271 175.805 175.900 -0.610 0.000 1.164 42 Y CA -1.037 56.894 58.100 -0.281 0.000 1.274 42 Y CB 0.214 38.457 38.460 -0.362 0.000 1.097 42 Y HN 0.224 nan 8.280 nan 0.000 0.523 43 F N 0.721 120.637 119.950 -0.057 0.000 2.597 43 F HA 0.354 4.881 4.527 0.000 0.000 0.336 43 F C -1.925 173.732 175.800 -0.239 0.000 1.432 43 F CA -2.235 55.539 58.000 -0.375 0.000 1.120 43 F CB 0.751 39.286 39.000 -0.774 0.000 1.253 43 F HN -0.116 nan 8.300 nan 0.000 0.546 44 P HA -0.127 nan 4.420 nan 0.000 0.231 44 P C 0.956 178.334 177.300 0.131 0.000 1.168 44 P CA 1.352 64.505 63.100 0.088 0.000 0.779 44 P CB -0.095 31.651 31.700 0.077 0.000 0.844 45 H N -3.165 115.994 119.070 0.147 0.000 2.529 45 H HA 0.270 4.826 4.556 0.000 0.000 0.277 45 H C -0.364 175.147 175.328 0.305 0.000 1.004 45 H CA -0.658 55.497 56.048 0.177 0.000 1.167 45 H CB -0.576 29.282 29.762 0.159 0.000 1.445 45 H HN -0.017 nan 8.280 nan 0.000 0.554 46 F N 2.337 122.069 119.950 -0.364 0.000 2.450 46 F HA 0.211 4.738 4.527 0.000 0.000 0.332 46 F C 0.363 176.065 175.800 -0.165 0.000 1.093 46 F CA -1.648 56.186 58.000 -0.277 0.000 1.003 46 F CB 1.512 40.334 39.000 -0.297 0.000 1.151 46 F HN 0.000 nan 8.300 nan 0.000 0.474 47 D N 3.570 123.929 120.400 -0.069 0.000 2.401 47 D HA 0.069 4.709 4.640 0.000 0.000 0.254 47 D C 0.284 176.565 176.300 -0.033 0.000 1.192 47 D CA 0.523 54.489 54.000 -0.058 0.000 0.885 47 D CB 0.549 41.293 40.800 -0.094 0.000 1.147 47 D HN 0.547 nan 8.370 nan 0.000 0.478 48 L N 2.660 123.854 121.223 -0.049 0.000 2.728 48 L HA 0.099 4.439 4.340 0.000 0.000 0.238 48 L C 0.805 177.663 176.870 -0.021 0.000 1.143 48 L CA -0.329 54.454 54.840 -0.095 0.000 0.937 48 L CB -0.176 41.728 42.059 -0.258 0.000 1.225 48 L HN 0.343 nan 8.230 nan 0.000 0.507 49 S N -1.258 114.443 115.700 0.002 0.000 2.558 49 S HA -0.047 4.423 4.470 0.000 0.000 0.288 49 S C 0.147 174.793 174.600 0.076 0.000 1.318 49 S CA -0.418 57.807 58.200 0.042 0.000 1.056 49 S CB 0.162 63.380 63.200 0.030 0.000 0.853 49 S HN 0.387 nan 8.310 nan 0.000 0.505 50 H N 2.239 121.324 119.070 0.025 0.000 3.115 50 H HA 0.302 4.858 4.556 0.000 0.000 0.324 50 H C 1.545 176.890 175.328 0.028 0.000 1.007 50 H CA 1.553 57.623 56.048 0.035 0.000 1.385 50 H CB -0.376 29.402 29.762 0.027 0.000 1.351 50 H HN 1.345 nan 8.280 nan 0.000 0.592 51 G N 3.687 112.161 108.800 -0.544 0.000 2.295 51 G HA2 -0.316 3.644 3.960 0.000 0.000 0.287 51 G HA3 -0.316 3.644 3.960 0.000 0.000 0.287 51 G C 0.236 175.067 174.900 -0.115 0.000 1.055 51 G CA 0.564 45.474 45.100 -0.318 0.000 0.922 51 G HN 0.841 nan 8.290 nan 0.000 0.503 52 S N -0.528 115.127 115.700 -0.076 0.000 2.548 52 S HA 0.662 5.132 4.470 0.000 0.000 0.277 52 S C 1.751 176.320 174.600 -0.051 0.000 1.315 52 S CA 0.620 58.791 58.200 -0.048 0.000 1.050 52 S CB 1.153 64.337 63.200 -0.028 0.000 0.918 52 S HN 1.563 nan 8.310 nan 0.000 0.497 53 A N 4.282 127.064 122.820 -0.065 0.000 1.897 53 A HA -0.055 4.265 4.320 0.000 0.000 0.215 53 A C 2.099 179.636 177.584 -0.078 0.000 1.181 53 A CA 1.316 53.317 52.037 -0.059 0.000 0.620 53 A CB -0.877 18.090 19.000 -0.055 0.000 0.821 53 A HN 0.935 nan 8.150 nan 0.000 0.443 54 Q N -0.566 119.127 119.800 -0.179 0.000 2.197 54 Q HA -0.140 4.200 4.340 0.000 0.000 0.207 54 Q C 2.020 177.951 176.000 -0.116 0.000 0.984 54 Q CA 1.629 57.219 55.803 -0.354 0.000 0.869 54 Q CB -0.224 27.991 28.738 -0.871 0.000 0.906 54 Q HN 0.515 nan 8.270 nan 0.000 0.426 55 V N 0.234 120.170 119.914 0.037 0.000 2.407 55 V HA -0.201 3.919 4.120 0.000 0.000 0.245 55 V C 1.915 178.118 176.094 0.182 0.000 1.041 55 V CA 1.522 63.965 62.300 0.237 0.000 1.040 55 V CB -0.222 31.724 31.823 0.204 0.000 0.671 55 V HN 0.240 nan 8.190 nan 0.000 0.455 56 K N 0.201 120.651 120.400 0.083 0.000 2.097 56 K HA -0.116 4.205 4.320 0.000 0.000 0.206 56 K C 2.148 178.796 176.600 0.080 0.000 1.049 56 K CA 1.440 57.762 56.287 0.059 0.000 0.933 56 K CB -0.559 31.949 32.500 0.014 0.000 0.717 56 K HN 0.553 nan 8.250 nan 0.000 0.442 57 G N -0.156 108.699 108.800 0.091 0.000 2.404 57 G HA2 -0.285 3.675 3.960 0.000 0.000 0.215 57 G HA3 -0.285 3.675 3.960 0.000 0.000 0.215 57 G C 1.285 176.302 174.900 0.196 0.000 1.174 57 G CA 0.990 46.156 45.100 0.109 0.000 0.780 57 G HN 0.317 nan 8.290 nan 0.000 0.537 58 H N 0.836 120.023 119.070 0.195 0.000 2.353 58 H HA 0.004 4.560 4.556 0.000 0.000 0.300 58 H C 2.707 178.144 175.328 0.181 0.000 1.090 58 H CA 1.796 58.004 56.048 0.267 0.000 1.327 58 H CB -0.586 29.444 29.762 0.447 0.000 1.383 58 H HN 0.243 nan 8.280 nan 0.000 0.508 59 G N 0.865 109.744 108.800 0.132 0.000 2.476 59 G HA2 -0.350 3.610 3.960 0.000 0.000 0.218 59 G HA3 -0.350 3.610 3.960 0.000 0.000 0.218 59 G C 1.780 176.697 174.900 0.028 0.000 1.164 59 G CA 1.009 46.140 45.100 0.052 0.000 0.768 59 G HN 0.363 nan 8.290 nan 0.000 0.560 60 K N 0.888 121.313 120.400 0.043 0.000 2.057 60 K HA -0.043 4.277 4.320 0.000 0.000 0.206 60 K C 2.474 179.100 176.600 0.043 0.000 1.050 60 K CA 1.117 57.428 56.287 0.041 0.000 0.935 60 K CB -0.278 32.244 32.500 0.038 0.000 0.715 60 K HN 0.263 nan 8.250 nan 0.000 0.439 61 K N 0.472 120.888 120.400 0.026 0.000 2.026 61 K HA -0.099 4.222 4.320 0.000 0.000 0.208 61 K C 2.161 178.757 176.600 -0.006 0.000 1.048 61 K CA 1.449 57.752 56.287 0.025 0.000 0.929 61 K CB -0.218 32.311 32.500 0.048 0.000 0.713 61 K HN -0.025 nan 8.250 nan 0.000 0.439 62 V N 1.616 121.469 119.914 -0.101 0.000 2.343 62 V HA -0.261 3.859 4.120 0.000 0.000 0.247 62 V C 2.471 178.613 176.094 0.080 0.000 1.051 62 V CA 2.059 64.332 62.300 -0.046 0.000 1.036 62 V CB -0.809 30.955 31.823 -0.099 0.000 0.654 62 V HN 0.353 nan 8.190 nan 0.000 0.451 63 A N -0.016 122.881 122.820 0.130 0.000 1.902 63 A HA -0.246 4.074 4.320 0.000 0.000 0.217 63 A C 1.978 179.726 177.584 0.273 0.000 1.181 63 A CA 2.053 54.256 52.037 0.276 0.000 0.623 63 A CB -0.628 18.505 19.000 0.221 0.000 0.818 63 A HN 0.540 nan 8.150 nan 0.000 0.443 64 D N 0.145 120.642 120.400 0.162 0.000 2.097 64 D HA -0.042 4.599 4.640 0.000 0.000 0.195 64 D C 2.275 178.654 176.300 0.130 0.000 0.989 64 D CA 1.536 55.623 54.000 0.145 0.000 0.827 64 D CB -0.548 40.312 40.800 0.100 0.000 0.966 64 D HN 0.406 nan 8.370 nan 0.000 0.456 65 A N 0.937 123.818 122.820 0.101 0.000 1.873 65 A HA -0.191 4.129 4.320 0.000 0.000 0.218 65 A C 2.089 179.704 177.584 0.051 0.000 1.193 65 A CA 1.150 53.234 52.037 0.077 0.000 0.629 65 A CB -0.781 18.259 19.000 0.067 0.000 0.826 65 A HN 0.153 nan 8.150 nan 0.000 0.447 66 L N -0.118 121.126 121.223 0.035 0.000 2.042 66 L HA -0.155 4.186 4.340 0.000 0.000 0.210 66 L C 2.744 179.512 176.870 -0.171 0.000 1.076 66 L CA 2.489 57.272 54.840 -0.096 0.000 0.749 66 L CB -1.728 40.217 42.059 -0.190 0.000 0.893 66 L HN 0.424 nan 8.230 nan 0.000 0.432 67 T N -0.810 113.777 114.554 0.054 0.000 2.708 67 T HA -0.197 4.153 4.350 0.000 0.000 0.266 67 T C 1.753 176.493 174.700 0.066 0.000 1.037 67 T CA 1.533 63.728 62.100 0.159 0.000 1.146 67 T CB -0.280 68.821 68.868 0.388 0.000 0.865 67 T HN 0.275 nan 8.240 nan 0.000 0.435 68 N N 1.360 120.123 118.700 0.105 0.000 2.061 68 N HA -0.124 4.616 4.740 0.000 0.000 0.193 68 N C 1.912 177.518 175.510 0.160 0.000 1.030 68 N CA 1.721 54.864 53.050 0.155 0.000 0.856 68 N CB -0.544 38.041 38.487 0.162 0.000 1.023 68 N HN 0.386 nan 8.380 nan 0.000 0.424 69 A N -0.077 122.802 122.820 0.099 0.000 1.883 69 A HA -0.132 4.188 4.320 0.000 0.000 0.217 69 A C 2.478 180.154 177.584 0.154 0.000 1.186 69 A CA 1.920 54.035 52.037 0.130 0.000 0.624 69 A CB -1.050 18.005 19.000 0.091 0.000 0.822 69 A HN 0.183 nan 8.150 nan 0.000 0.444 70 V N -0.329 119.594 119.914 0.016 0.000 2.332 70 V HA -0.262 3.858 4.120 0.000 0.000 0.248 70 V C 2.995 179.005 176.094 -0.141 0.000 1.055 70 V CA 2.099 64.278 62.300 -0.201 0.000 1.038 70 V CB -1.157 30.387 31.823 -0.466 0.000 0.651 70 V HN 0.636 nan 8.190 nan 0.000 0.450 71 A N -1.423 121.301 122.820 -0.160 0.000 2.016 71 A HA -0.109 4.211 4.320 0.000 0.000 0.217 71 A C 1.551 178.821 177.584 -0.523 0.000 1.162 71 A CA 0.904 52.748 52.037 -0.322 0.000 0.662 71 A CB -0.404 18.366 19.000 -0.385 0.000 0.812 71 A HN 0.705 nan 8.150 nan 0.000 0.450 72 H N -0.586 118.497 119.070 0.022 0.000 2.533 72 H HA 0.223 4.779 4.556 0.000 0.000 0.281 72 H C 1.315 176.664 175.328 0.034 0.000 1.238 72 H CA 0.121 56.183 56.048 0.023 0.000 1.024 72 H CB 0.103 29.876 29.762 0.019 0.000 1.604 72 H HN 0.215 nan 8.280 nan 0.000 0.531 73 V N 0.652 120.604 119.914 0.063 0.000 2.469 73 V HA -0.210 3.910 4.120 0.000 0.000 0.251 73 V C 1.446 177.587 176.094 0.079 0.000 1.064 73 V CA 1.967 64.326 62.300 0.097 0.000 1.066 73 V CB 0.101 31.955 31.823 0.051 0.000 0.667 73 V HN 0.430 nan 8.190 nan 0.000 0.461 74 D N -0.652 119.784 120.400 0.061 0.000 2.355 74 D HA 0.001 4.641 4.640 0.000 0.000 0.218 74 D C 0.675 177.003 176.300 0.047 0.000 1.004 74 D CA 1.057 55.085 54.000 0.046 0.000 0.880 74 D CB 0.289 41.109 40.800 0.033 0.000 0.911 74 D HN 0.662 nan 8.370 nan 0.000 0.528 75 D N -0.542 119.898 120.400 0.067 0.000 2.940 75 D HA 0.120 4.760 4.640 0.000 0.000 0.366 75 D C 1.461 177.789 176.300 0.046 0.000 1.446 75 D CA -0.081 53.948 54.000 0.049 0.000 0.780 75 D CB 0.078 40.911 40.800 0.055 0.000 1.206 75 D HN -0.209 nan 8.370 nan 0.000 0.454 76 M N 0.110 119.735 119.600 0.041 0.000 2.082 76 M HA -0.060 4.420 4.480 0.000 0.000 0.258 76 M C -0.829 175.462 176.300 -0.016 0.000 1.069 76 M CA 1.939 57.250 55.300 0.018 0.000 1.102 76 M CB -1.152 31.439 32.600 -0.015 0.000 1.336 76 M HN 0.157 nan 8.290 nan 0.000 0.404 77 P HA -0.164 nan 4.420 nan 0.000 0.215 77 P C 0.572 177.857 177.300 -0.024 0.000 1.163 77 P CA 1.615 64.695 63.100 -0.033 0.000 0.894 77 P CB -0.201 31.482 31.700 -0.029 0.000 0.791 78 N N -0.832 117.856 118.700 -0.021 0.000 2.080 78 N HA -0.095 4.645 4.740 0.000 0.000 0.189 78 N C 1.798 177.279 175.510 -0.048 0.000 1.036 78 N CA 1.390 54.422 53.050 -0.030 0.000 0.846 78 N CB -0.938 37.530 38.487 -0.033 0.000 1.015 78 N HN 0.001 nan 8.380 nan 0.000 0.423 79 A N 0.344 123.131 122.820 -0.055 0.000 2.024 79 A HA -0.065 4.255 4.320 0.000 0.000 0.220 79 A C 1.611 179.173 177.584 -0.036 0.000 1.164 79 A CA 1.171 53.153 52.037 -0.092 0.000 0.643 79 A CB -0.458 18.530 19.000 -0.020 0.000 0.806 79 A HN 0.272 nan 8.150 nan 0.000 0.451 80 L N -1.458 119.755 121.223 -0.017 0.000 2.857 80 L HA 0.157 4.498 4.340 0.000 0.000 0.249 80 L C 2.065 178.939 176.870 0.006 0.000 1.172 80 L CA 0.094 54.931 54.840 -0.005 0.000 0.980 80 L CB 0.130 42.170 42.059 -0.031 0.000 1.299 80 L HN 0.245 nan 8.230 nan 0.000 0.535 81 S N 0.997 116.698 115.700 0.002 0.000 2.374 81 S HA -0.222 4.248 4.470 0.000 0.000 0.227 81 S C 2.178 176.802 174.600 0.039 0.000 1.037 81 S CA 1.849 60.057 58.200 0.013 0.000 1.024 81 S CB 0.089 63.294 63.200 0.008 0.000 0.861 81 S HN 0.563 nan 8.310 nan 0.000 0.456 82 A N 0.339 123.186 122.820 0.045 0.000 1.968 82 A HA 0.070 4.390 4.320 0.000 0.000 0.217 82 A C 1.996 179.638 177.584 0.097 0.000 1.169 82 A CA 0.950 53.025 52.037 0.063 0.000 0.638 82 A CB -0.486 18.545 19.000 0.052 0.000 0.812 82 A HN 0.435 nan 8.150 nan 0.000 0.446 83 L N 0.626 121.915 121.223 0.111 0.000 2.056 83 L HA -0.125 4.215 4.340 0.000 0.000 0.207 83 L C 2.898 179.925 176.870 0.262 0.000 1.078 83 L CA 2.397 57.359 54.840 0.204 0.000 0.749 83 L CB -0.555 41.600 42.059 0.161 0.000 0.901 83 L HN 0.508 nan 8.230 nan 0.000 0.433 84 S N -1.717 114.052 115.700 0.115 0.000 2.387 84 S HA -0.134 4.336 4.470 0.000 0.000 0.226 84 S C 1.673 176.318 174.600 0.075 0.000 1.026 84 S CA 0.858 59.109 58.200 0.085 0.000 0.972 84 S CB -0.488 62.708 63.200 -0.006 0.000 0.814 84 S HN 0.366 nan 8.310 nan 0.000 0.477 85 D N 1.826 122.262 120.400 0.061 0.000 2.092 85 D HA -0.069 4.571 4.640 0.000 0.000 0.193 85 D C 1.914 178.229 176.300 0.026 0.000 0.994 85 D CA 0.976 55.006 54.000 0.049 0.000 0.828 85 D CB -0.567 40.312 40.800 0.132 0.000 0.963 85 D HN 0.317 nan 8.370 nan 0.000 0.450 86 L N 0.454 121.721 121.223 0.073 0.000 2.042 86 L HA -0.213 4.127 4.340 0.000 0.000 0.210 86 L C 2.051 178.881 176.870 -0.067 0.000 1.076 86 L CA 1.953 56.802 54.840 0.015 0.000 0.749 86 L CB -0.530 41.535 42.059 0.011 0.000 0.893 86 L HN 0.070 nan 8.230 nan 0.000 0.432 87 H N -0.710 118.389 119.070 0.047 0.000 2.326 87 H HA 0.058 4.614 4.556 0.000 0.000 0.301 87 H C 2.197 177.466 175.328 -0.097 0.000 1.081 87 H CA 1.468 57.584 56.048 0.114 0.000 1.334 87 H CB -0.518 29.438 29.762 0.324 0.000 1.385 87 H HN 0.492 nan 8.280 nan 0.000 0.504 88 A N 0.550 123.300 122.820 -0.117 0.000 1.902 88 A HA -0.201 4.119 4.320 0.000 0.000 0.217 88 A C 1.515 178.740 177.584 -0.598 0.000 1.181 88 A CA 1.967 53.619 52.037 -0.641 0.000 0.623 88 A CB -0.300 18.333 19.000 -0.612 0.000 0.818 88 A HN 0.492 nan 8.150 nan 0.000 0.443 89 H N -2.303 116.691 119.070 -0.127 0.000 2.639 89 H HA 0.230 4.786 4.556 0.000 0.000 0.267 89 H C 1.741 177.009 175.328 -0.100 0.000 0.958 89 H CA 1.092 57.076 56.048 -0.107 0.000 1.221 89 H CB 0.377 30.104 29.762 -0.057 0.000 1.446 89 H HN 0.499 nan 8.280 nan 0.000 0.512 90 K N 0.499 120.886 120.400 -0.021 0.000 2.353 90 K HA 0.163 4.483 4.320 0.000 0.000 0.206 90 K C 1.939 178.487 176.600 -0.088 0.000 1.191 90 K CA 0.045 56.303 56.287 -0.047 0.000 0.897 90 K CB 0.536 33.011 32.500 -0.042 0.000 1.283 90 K HN -0.004 nan 8.250 nan 0.000 0.477 91 L N 0.721 121.864 121.223 -0.132 0.000 2.027 91 L HA 0.009 4.349 4.340 0.000 0.000 0.206 91 L C 0.471 177.310 176.870 -0.052 0.000 1.074 91 L CA 0.848 55.611 54.840 -0.129 0.000 0.745 91 L CB -0.421 41.492 42.059 -0.243 0.000 0.898 91 L HN 0.210 nan 8.230 nan 0.000 0.433 92 R N -0.593 119.857 120.500 -0.084 0.000 3.336 92 R HA -0.123 4.217 4.340 0.000 0.000 0.260 92 R C -0.659 175.710 176.300 0.115 0.000 1.032 92 R CA -0.023 56.005 56.100 -0.119 0.000 0.693 92 R CB -2.306 27.921 30.300 -0.122 0.000 1.134 92 R HN 0.095 nan 8.270 nan 0.000 0.433 93 V N 0.917 120.896 119.914 0.109 0.000 2.540 93 V HA -0.043 4.078 4.120 0.000 0.000 0.297 93 V C 1.115 177.373 176.094 0.274 0.000 1.024 93 V CA 0.204 62.397 62.300 -0.177 0.000 1.105 93 V CB 0.876 32.513 31.823 -0.310 0.000 0.938 93 V HN 0.271 nan 8.190 nan 0.000 0.482 94 D N 5.973 126.512 120.400 0.232 0.000 2.493 94 D HA 0.052 4.692 4.640 0.000 0.000 0.240 94 D C -1.463 174.977 176.300 0.233 0.000 1.142 94 D CA -0.796 53.370 54.000 0.277 0.000 0.872 94 D CB 1.187 42.139 40.800 0.253 0.000 1.173 94 D HN 0.312 nan 8.370 nan 0.000 0.467 95 P HA -0.216 nan 4.420 nan 0.000 0.217 95 P C 1.422 178.815 177.300 0.155 0.000 1.148 95 P CA 0.558 63.725 63.100 0.111 0.000 0.834 95 P CB 0.192 31.841 31.700 -0.086 0.000 0.783 96 V N -0.348 119.621 119.914 0.091 0.000 2.324 96 V HA -0.321 3.799 4.120 0.000 0.000 0.250 96 V C 1.784 177.888 176.094 0.016 0.000 1.060 96 V CA 2.311 64.637 62.300 0.043 0.000 1.042 96 V CB -1.334 30.514 31.823 0.041 0.000 0.650 96 V HN 0.194 nan 8.190 nan 0.000 0.450 97 N N -0.816 117.886 118.700 0.003 0.000 2.381 97 N HA -0.093 4.647 4.740 0.000 0.000 0.182 97 N C 1.527 176.907 175.510 -0.218 0.000 1.025 97 N CA 1.046 54.022 53.050 -0.124 0.000 0.888 97 N CB -0.250 38.111 38.487 -0.210 0.000 0.965 97 N HN 0.473 nan 8.380 nan 0.000 0.438 98 F N 1.686 121.569 119.950 -0.111 0.000 2.234 98 F HA -0.108 4.419 4.527 0.000 0.000 0.299 98 F C 2.315 178.052 175.800 -0.105 0.000 1.087 98 F CA 0.866 58.795 58.000 -0.118 0.000 1.340 98 F CB -0.151 38.752 39.000 -0.162 0.000 1.031 98 F HN 0.104 nan 8.300 nan 0.000 0.500 99 K N 0.856 121.286 120.400 0.051 0.000 2.228 99 K HA -0.076 4.244 4.320 0.000 0.000 0.202 99 K C 1.781 178.335 176.600 -0.076 0.000 1.051 99 K CA 1.262 57.544 56.287 -0.008 0.000 0.960 99 K CB -0.648 31.833 32.500 -0.032 0.000 0.743 99 K HN 0.329 nan 8.250 nan 0.000 0.458 100 L N 1.182 122.293 121.223 -0.187 0.000 2.027 100 L HA -0.103 4.237 4.340 0.000 0.000 0.206 100 L C 2.708 179.533 176.870 -0.076 0.000 1.074 100 L CA 0.824 55.461 54.840 -0.339 0.000 0.745 100 L CB -0.607 41.143 42.059 -0.516 0.000 0.898 100 L HN 0.173 nan 8.230 nan 0.000 0.433 101 L N -0.355 120.826 121.223 -0.071 0.000 2.017 101 L HA -0.209 4.131 4.340 0.000 0.000 0.208 101 L C 2.721 179.609 176.870 0.030 0.000 1.073 101 L CA 1.693 56.512 54.840 -0.035 0.000 0.745 101 L CB -0.183 41.823 42.059 -0.089 0.000 0.894 101 L HN 0.301 nan 8.230 nan 0.000 0.432 102 S N -1.299 114.429 115.700 0.048 0.000 2.383 102 S HA -0.273 4.197 4.470 0.000 0.000 0.229 102 S C 1.818 176.497 174.600 0.133 0.000 1.030 102 S CA 1.291 59.544 58.200 0.088 0.000 1.002 102 S CB -0.661 62.588 63.200 0.081 0.000 0.829 102 S HN 0.597 nan 8.310 nan 0.000 0.467 103 H N 0.251 119.353 119.070 0.054 0.000 2.353 103 H HA -0.118 4.439 4.556 0.000 0.000 0.300 103 H C 1.996 177.390 175.328 0.110 0.000 1.090 103 H CA 1.777 57.884 56.048 0.098 0.000 1.327 103 H CB -0.270 29.553 29.762 0.101 0.000 1.383 103 H HN 0.409 nan 8.280 nan 0.000 0.508 104 C N 0.838 120.151 119.300 0.022 0.000 2.440 104 C HA -0.092 4.368 4.460 0.000 0.000 0.278 104 C C 2.914 177.867 174.990 -0.063 0.000 1.295 104 C CA -0.027 58.962 59.018 -0.049 0.000 1.738 104 C CB -1.019 26.751 27.740 0.050 0.000 1.987 104 C HN 0.508 nan 8.230 nan 0.000 0.492 105 L N 0.581 121.808 121.223 0.007 0.000 1.997 105 L HA -0.156 4.185 4.340 0.000 0.000 0.216 105 L C 2.439 179.319 176.870 0.016 0.000 1.074 105 L CA 1.907 56.782 54.840 0.058 0.000 0.763 105 L CB -1.524 40.616 42.059 0.136 0.000 0.890 105 L HN 0.211 nan 8.230 nan 0.000 0.434 106 L N -1.105 120.123 121.223 0.008 0.000 2.042 106 L HA -0.188 4.152 4.340 0.000 0.000 0.210 106 L C 2.675 179.378 176.870 -0.279 0.000 1.076 106 L CA 1.239 56.067 54.840 -0.021 0.000 0.749 106 L CB -1.358 40.761 42.059 0.100 0.000 0.893 106 L HN 0.087 nan 8.230 nan 0.000 0.432 107 V N -0.779 118.946 119.914 -0.314 0.000 2.343 107 V HA -0.286 3.835 4.120 0.000 0.000 0.247 107 V C 2.524 178.418 176.094 -0.333 0.000 1.051 107 V CA 1.995 64.078 62.300 -0.362 0.000 1.036 107 V CB -0.870 30.747 31.823 -0.342 0.000 0.654 107 V HN 0.453 nan 8.190 nan 0.000 0.451 108 T N 0.628 115.044 114.554 -0.229 0.000 2.652 108 T HA -0.187 4.163 4.350 0.000 0.000 0.267 108 T C 1.893 176.428 174.700 -0.275 0.000 1.039 108 T CA 1.592 63.582 62.100 -0.184 0.000 1.153 108 T CB -0.373 68.441 68.868 -0.090 0.000 0.863 108 T HN 0.145 nan 8.240 nan 0.000 0.428 109 L N 1.276 122.331 121.223 -0.281 0.000 2.042 109 L HA -0.043 4.297 4.340 0.000 0.000 0.210 109 L C 2.866 179.416 176.870 -0.535 0.000 1.076 109 L CA 1.706 56.371 54.840 -0.293 0.000 0.749 109 L CB -1.676 40.347 42.059 -0.059 0.000 0.893 109 L HN 0.274 nan 8.230 nan 0.000 0.432 110 A N -0.643 121.594 122.820 -0.972 0.000 1.883 110 A HA -0.161 4.159 4.320 0.000 0.000 0.217 110 A C 2.376 179.625 177.584 -0.559 0.000 1.186 110 A CA 1.935 53.279 52.037 -1.156 0.000 0.624 110 A CB -0.814 17.466 19.000 -1.200 0.000 0.822 110 A HN 0.397 nan 8.150 nan 0.000 0.444 111 A N -2.466 120.063 122.820 -0.485 0.000 2.167 111 A HA -0.000 4.320 4.320 0.000 0.000 0.214 111 A C 1.812 179.053 177.584 -0.572 0.000 1.151 111 A CA 1.180 52.939 52.037 -0.463 0.000 0.735 111 A CB -0.507 18.216 19.000 -0.462 0.000 0.802 111 A HN 0.678 nan 8.150 nan 0.000 0.467 112 H N -1.664 117.171 119.070 -0.391 0.000 2.855 112 H HA 0.312 4.868 4.556 0.000 0.000 0.259 112 H C -0.108 175.093 175.328 -0.211 0.000 0.972 112 H CA 0.267 56.091 56.048 -0.373 0.000 1.213 112 H CB 0.497 29.778 29.762 -0.801 0.000 1.451 112 H HN 0.309 nan 8.280 nan 0.000 0.484 113 L N 3.112 124.282 121.223 -0.089 0.000 2.709 113 L HA 0.209 4.549 4.340 0.000 0.000 0.236 113 L C -1.685 175.199 176.870 0.023 0.000 1.266 113 L CA -1.460 53.383 54.840 0.004 0.000 0.987 113 L CB 1.215 43.316 42.059 0.070 0.000 1.306 113 L HN -0.071 nan 8.230 nan 0.000 0.467 114 P HA -0.267 nan 4.420 nan 0.000 0.215 114 P C 1.566 178.908 177.300 0.070 0.000 1.163 114 P CA 1.779 64.889 63.100 0.016 0.000 0.894 114 P CB 0.397 32.092 31.700 -0.010 0.000 0.791 115 A N 0.711 123.565 122.820 0.056 0.000 1.877 115 A HA -0.188 4.133 4.320 0.000 0.000 0.216 115 A C 2.103 179.733 177.584 0.076 0.000 1.186 115 A CA 1.758 53.829 52.037 0.057 0.000 0.620 115 A CB -1.017 18.008 19.000 0.041 0.000 0.822 115 A HN 0.252 nan 8.150 nan 0.000 0.443 116 E N -0.991 119.267 120.200 0.096 0.000 2.285 116 E HA -0.076 4.274 4.350 0.000 0.000 0.194 116 E C 0.212 176.900 176.600 0.147 0.000 0.997 116 E CA 0.152 56.616 56.400 0.106 0.000 0.845 116 E CB -0.431 29.334 29.700 0.109 0.000 0.782 116 E HN 0.532 nan 8.360 nan 0.000 0.491 117 F N 3.095 123.050 119.950 0.008 0.000 2.661 117 F HA 0.151 4.678 4.527 0.000 0.000 0.356 117 F C 0.090 175.903 175.800 0.022 0.000 1.244 117 F CA 0.069 58.069 58.000 0.000 0.000 1.290 117 F CB 0.085 39.057 39.000 -0.046 0.000 1.677 117 F HN -0.312 nan 8.300 nan 0.000 0.649 118 T N 4.562 119.034 114.554 -0.137 0.000 2.918 118 T HA 0.212 4.562 4.350 0.000 0.000 0.283 118 T C -1.363 173.236 174.700 -0.168 0.000 1.001 118 T CA -1.590 60.456 62.100 -0.090 0.000 1.041 118 T CB 1.686 70.532 68.868 -0.036 0.000 1.028 118 T HN 0.164 nan 8.240 nan 0.000 0.511 119 P HA -0.124 nan 4.420 nan 0.000 0.216 119 P C 1.107 178.350 177.300 -0.094 0.000 1.154 119 P CA 1.167 64.222 63.100 -0.074 0.000 0.865 119 P CB 0.049 31.723 31.700 -0.044 0.000 0.789 120 A N -1.071 121.704 122.820 -0.074 0.000 1.930 120 A HA -0.122 4.198 4.320 0.000 0.000 0.217 120 A C 2.316 179.864 177.584 -0.060 0.000 1.175 120 A CA 1.657 53.660 52.037 -0.057 0.000 0.627 120 A CB -1.474 17.504 19.000 -0.037 0.000 0.815 120 A HN 0.064 nan 8.150 nan 0.000 0.443 121 V N -1.095 118.764 119.914 -0.092 0.000 2.446 121 V HA -0.194 3.926 4.120 0.000 0.000 0.244 121 V C 2.246 178.271 176.094 -0.116 0.000 1.039 121 V CA 1.858 64.109 62.300 -0.082 0.000 1.045 121 V CB -1.009 30.776 31.823 -0.064 0.000 0.681 121 V HN 0.822 nan 8.190 nan 0.000 0.459 122 H N 0.576 119.343 119.070 -0.506 0.000 2.272 122 H HA -0.336 4.220 4.556 0.000 0.000 0.289 122 H C 2.261 177.496 175.328 -0.155 0.000 1.100 122 H CA 2.065 57.789 56.048 -0.540 0.000 1.209 122 H CB 0.008 29.392 29.762 -0.629 0.000 1.348 122 H HN 0.423 nan 8.280 nan 0.000 0.481 123 A N -0.275 122.537 122.820 -0.013 0.000 1.908 123 A HA -0.205 4.115 4.320 0.000 0.000 0.218 123 A C 2.612 180.219 177.584 0.037 0.000 1.181 123 A CA 2.032 54.047 52.037 -0.036 0.000 0.627 123 A CB -0.798 18.158 19.000 -0.072 0.000 0.818 123 A HN 0.506 nan 8.150 nan 0.000 0.445 124 S N -0.400 115.323 115.700 0.038 0.000 2.355 124 S HA -0.029 4.441 4.470 0.000 0.000 0.222 124 S C 1.870 176.547 174.600 0.128 0.000 1.031 124 S CA 1.177 59.413 58.200 0.060 0.000 0.993 124 S CB -0.424 62.792 63.200 0.027 0.000 0.859 124 S HN 0.493 nan 8.310 nan 0.000 0.453 125 L N 1.178 122.489 121.223 0.147 0.000 2.012 125 L HA -0.214 4.126 4.340 0.000 0.000 0.210 125 L C 2.419 179.453 176.870 0.273 0.000 1.073 125 L CA 1.807 56.790 54.840 0.238 0.000 0.748 125 L CB -0.645 41.566 42.059 0.252 0.000 0.891 125 L HN 0.316 nan 8.230 nan 0.000 0.431 126 D N 0.029 120.572 120.400 0.239 0.000 2.104 126 D HA -0.223 4.417 4.640 0.000 0.000 0.194 126 D C 2.131 178.505 176.300 0.123 0.000 0.994 126 D CA 1.515 55.632 54.000 0.195 0.000 0.830 126 D CB 0.130 41.042 40.800 0.186 0.000 0.959 126 D HN 0.126 nan 8.370 nan 0.000 0.452 127 K N -0.972 119.492 120.400 0.107 0.000 2.147 127 K HA -0.127 4.193 4.320 0.000 0.000 0.205 127 K C 1.995 178.642 176.600 0.079 0.000 1.049 127 K CA 0.883 57.212 56.287 0.069 0.000 0.936 127 K CB -0.284 32.249 32.500 0.056 0.000 0.722 127 K HN 0.222 nan 8.250 nan 0.000 0.446 128 F N 1.652 121.599 119.950 -0.005 0.000 2.113 128 F HA -0.091 4.436 4.527 0.000 0.000 0.297 128 F C 1.654 177.428 175.800 -0.042 0.000 1.103 128 F CA 1.200 59.180 58.000 -0.033 0.000 1.248 128 F CB -0.268 38.709 39.000 -0.038 0.000 0.999 128 F HN -0.144 nan 8.300 nan 0.000 0.475 129 L N 0.069 121.229 121.223 -0.105 0.000 2.131 129 L HA -0.180 4.160 4.340 0.000 0.000 0.210 129 L C 2.755 179.514 176.870 -0.185 0.000 1.092 129 L CA 1.079 55.801 54.840 -0.196 0.000 0.759 129 L CB -1.180 40.887 42.059 0.013 0.000 0.903 129 L HN 0.281 nan 8.230 nan 0.000 0.435 130 A N -0.659 122.094 122.820 -0.111 0.000 1.898 130 A HA -0.162 4.158 4.320 0.000 0.000 0.216 130 A C 2.510 179.987 177.584 -0.179 0.000 1.181 130 A CA 1.924 53.893 52.037 -0.113 0.000 0.620 130 A CB -0.495 18.469 19.000 -0.059 0.000 0.819 130 A HN 0.362 nan 8.150 nan 0.000 0.442 131 S N -0.349 115.231 115.700 -0.200 0.000 2.368 131 S HA -0.113 4.357 4.470 0.000 0.000 0.224 131 S C 1.905 176.323 174.600 -0.304 0.000 1.029 131 S CA 1.349 59.420 58.200 -0.215 0.000 0.988 131 S CB -0.469 62.636 63.200 -0.158 0.000 0.838 131 S HN 0.341 nan 8.310 nan 0.000 0.462 132 V N 1.893 121.539 119.914 -0.447 0.000 2.237 132 V HA -0.197 3.923 4.120 0.000 0.000 0.245 132 V C 2.450 178.330 176.094 -0.357 0.000 1.046 132 V CA 2.019 64.055 62.300 -0.439 0.000 1.007 132 V CB -1.175 30.300 31.823 -0.580 0.000 0.638 132 V HN 0.432 nan 8.190 nan 0.000 0.445 133 S N -0.094 115.411 115.700 -0.324 0.000 2.393 133 S HA -0.313 4.157 4.470 0.000 0.000 0.234 133 S C 1.993 176.246 174.600 -0.580 0.000 1.064 133 S CA 2.370 60.300 58.200 -0.451 0.000 1.088 133 S CB -0.630 62.422 63.200 -0.246 0.000 0.939 133 S HN 0.720 nan 8.310 nan 0.000 0.448 134 T N 1.253 115.576 114.554 -0.386 0.000 2.904 134 T HA 0.029 4.379 4.350 0.000 0.000 0.267 134 T C 1.847 176.348 174.700 -0.331 0.000 1.059 134 T CA 0.850 62.745 62.100 -0.341 0.000 1.137 134 T CB -0.173 68.558 68.868 -0.229 0.000 0.879 134 T HN 0.197 nan 8.240 nan 0.000 0.467 135 V N 1.522 121.254 119.914 -0.303 0.000 2.407 135 V HA 0.016 4.136 4.120 0.000 0.000 0.245 135 V C 2.379 178.313 176.094 -0.267 0.000 1.041 135 V CA 1.089 63.251 62.300 -0.230 0.000 1.040 135 V CB -0.482 31.233 31.823 -0.179 0.000 0.671 135 V HN 0.452 nan 8.190 nan 0.000 0.455 136 L N -0.320 120.673 121.223 -0.382 0.000 2.353 136 L HA -0.149 4.192 4.340 0.000 0.000 0.220 136 L C 2.147 178.744 176.870 -0.455 0.000 1.133 136 L CA 1.681 56.268 54.840 -0.421 0.000 0.798 136 L CB -0.641 41.051 42.059 -0.611 0.000 0.922 136 L HN 0.374 nan 8.230 nan 0.000 0.445 137 T N -2.450 111.741 114.554 -0.606 0.000 3.003 137 T HA 0.033 4.384 4.350 0.000 0.000 0.261 137 T C 1.849 176.279 174.700 -0.449 0.000 1.003 137 T CA 0.277 61.863 62.100 -0.858 0.000 0.917 137 T CB 0.412 68.649 68.868 -1.051 0.000 1.084 137 T HN 0.093 nan 8.240 nan 0.000 0.522 138 S N 1.507 117.049 115.700 -0.263 0.000 2.399 138 S HA -0.168 4.302 4.470 0.000 0.000 0.235 138 S C 1.542 176.124 174.600 -0.030 0.000 1.063 138 S CA 1.611 59.733 58.200 -0.129 0.000 1.070 138 S CB -0.062 63.077 63.200 -0.101 0.000 0.904 138 S HN 0.503 nan 8.310 nan 0.000 0.456 139 K N -1.121 119.302 120.400 0.038 0.000 2.414 139 K HA 0.171 4.491 4.320 0.000 0.000 0.204 139 K C 0.627 177.282 176.600 0.093 0.000 1.026 139 K CA -0.184 56.132 56.287 0.048 0.000 1.108 139 K CB 0.217 32.715 32.500 -0.002 0.000 0.855 139 K HN 0.295 nan 8.250 nan 0.000 0.517 140 Y N 2.170 122.406 120.300 -0.106 0.000 2.315 140 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 140 Y C 1.021 176.913 175.900 -0.013 0.000 1.154 140 Y CA 0.956 59.011 58.100 -0.074 0.000 1.229 140 Y CB 0.016 38.442 38.460 -0.057 0.000 0.980 140 Y HN 0.170 nan 8.280 nan 0.000 0.540 141 R N 0.000 120.590 120.500 0.149 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.158 56.100 0.097 0.000 0.921 141 R CB 0.000 30.354 30.300 0.090 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535