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 1ygd_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 2 L N 4.130 125.366 121.223 0.023 0.000 2.361 2 L HA 0.474 4.820 4.340 0.009 0.000 0.278 2 L C 0.857 177.738 176.870 0.018 0.000 1.113 2 L CA 0.267 55.128 54.840 0.034 0.000 0.849 2 L CB 1.405 43.500 42.059 0.060 0.000 1.155 2 L HN 0.883 nan 8.230 nan 0.000 0.452 3 S N 3.328 119.035 115.700 0.012 0.000 2.669 3 S HA 0.424 4.900 4.470 0.009 0.000 0.270 3 S C -1.916 172.684 174.600 -0.000 0.000 1.225 3 S CA -1.280 56.922 58.200 0.003 0.000 0.991 3 S CB 1.287 64.486 63.200 -0.000 0.000 0.987 3 S HN 0.367 nan 8.310 nan 0.000 0.552 4 P HA 0.067 nan 4.420 nan 0.000 0.220 4 P C 1.333 178.626 177.300 -0.012 0.000 1.148 4 P CA 1.487 64.582 63.100 -0.008 0.000 0.803 4 P CB -0.210 31.486 31.700 -0.008 0.000 0.782 5 A N -0.073 122.741 122.820 -0.010 0.000 1.897 5 A HA -0.162 4.164 4.320 0.009 0.000 0.215 5 A C 1.919 179.494 177.584 -0.015 0.000 1.181 5 A CA 1.677 53.706 52.037 -0.012 0.000 0.620 5 A CB -1.198 17.796 19.000 -0.011 0.000 0.821 5 A HN 0.067 nan 8.150 nan 0.000 0.443 6 D N 0.298 120.691 120.400 -0.011 0.000 2.078 6 D HA -0.149 4.497 4.640 0.009 0.000 0.193 6 D C 1.806 178.085 176.300 -0.035 0.000 0.990 6 D CA 1.517 55.511 54.000 -0.011 0.000 0.827 6 D CB -0.455 40.352 40.800 0.011 0.000 0.975 6 D HN 0.446 nan 8.370 nan 0.000 0.451 7 K N -0.006 120.375 120.400 -0.032 0.000 2.173 7 K HA -0.124 4.202 4.320 0.009 0.000 0.207 7 K C 2.079 178.637 176.600 -0.070 0.000 1.046 7 K CA 1.506 57.758 56.287 -0.058 0.000 0.929 7 K CB -0.170 32.311 32.500 -0.032 0.000 0.720 7 K HN 0.123 nan 8.250 nan 0.000 0.453 8 T N 0.691 115.219 114.554 -0.044 0.000 2.978 8 T HA -0.008 4.348 4.350 0.009 0.000 0.262 8 T C 1.464 176.145 174.700 -0.031 0.000 1.063 8 T CA 0.734 62.814 62.100 -0.034 0.000 1.140 8 T CB -0.091 68.765 68.868 -0.021 0.000 0.886 8 T HN 0.175 nan 8.240 nan 0.000 0.470 9 N N 1.183 119.863 118.700 -0.033 0.000 2.142 9 N HA -0.038 4.707 4.740 0.009 0.000 0.186 9 N C 1.981 177.473 175.510 -0.030 0.000 1.023 9 N CA 0.716 53.752 53.050 -0.023 0.000 0.852 9 N CB -0.571 37.904 38.487 -0.020 0.000 0.998 9 N HN 0.209 nan 8.380 nan 0.000 0.424 10 V N 1.518 121.377 119.914 -0.092 0.000 2.295 10 V HA -0.191 3.934 4.120 0.009 0.000 0.246 10 V C 2.202 178.234 176.094 -0.103 0.000 1.049 10 V CA 1.464 63.653 62.300 -0.185 0.000 1.024 10 V CB -0.439 31.090 31.823 -0.489 0.000 0.648 10 V HN 0.264 nan 8.190 nan 0.000 0.447 11 K N 0.076 120.420 120.400 -0.093 0.000 2.103 11 K HA -0.170 4.156 4.320 0.009 0.000 0.207 11 K C 2.252 178.877 176.600 0.042 0.000 1.048 11 K CA 1.516 57.790 56.287 -0.022 0.000 0.930 11 K CB -0.358 32.122 32.500 -0.033 0.000 0.716 11 K HN 0.514 nan 8.250 nan 0.000 0.444 12 A N 1.320 124.157 122.820 0.029 0.000 1.832 12 A HA -0.036 4.290 4.320 0.009 0.000 0.214 12 A C 2.374 180.001 177.584 0.071 0.000 1.204 12 A CA 1.551 53.613 52.037 0.040 0.000 0.606 12 A CB -0.923 18.092 19.000 0.025 0.000 0.849 12 A HN 0.297 nan 8.150 nan 0.000 0.445 13 A N -1.442 121.430 122.820 0.088 0.000 1.884 13 A HA -0.273 4.052 4.320 0.009 0.000 0.219 13 A C 2.181 179.860 177.584 0.158 0.000 1.197 13 A CA 1.686 53.800 52.037 0.128 0.000 0.637 13 A CB -1.132 17.963 19.000 0.160 0.000 0.827 13 A HN 0.829 nan 8.150 nan 0.000 0.450 14 W N 0.443 121.738 121.300 -0.009 0.000 2.425 14 W HA -0.080 4.586 4.660 0.011 0.000 0.277 14 W C 2.152 178.670 176.519 -0.001 0.000 1.231 14 W CA 1.131 58.476 57.345 0.001 0.000 1.248 14 W CB -0.305 29.131 29.460 -0.040 0.000 1.117 14 W HN 0.433 nan 8.180 nan 0.000 0.568 15 G N 0.814 109.684 108.800 0.117 0.000 2.418 15 G HA2 -0.266 3.699 3.960 0.009 0.000 0.217 15 G HA3 -0.266 3.699 3.960 0.009 0.000 0.217 15 G C 1.592 176.468 174.900 -0.041 0.000 1.158 15 G CA 0.691 45.813 45.100 0.037 0.000 0.771 15 G HN 0.008 nan 8.290 nan 0.000 0.545 16 K N 0.436 120.819 120.400 -0.027 0.000 2.147 16 K HA 0.020 4.345 4.320 0.009 0.000 0.205 16 K C 2.618 179.164 176.600 -0.091 0.000 1.049 16 K CA 0.477 56.745 56.287 -0.031 0.000 0.936 16 K CB -0.733 31.778 32.500 0.017 0.000 0.722 16 K HN 0.280 nan 8.250 nan 0.000 0.446 17 V N 0.636 120.428 119.914 -0.204 0.000 2.252 17 V HA -0.258 3.867 4.120 0.009 0.000 0.249 17 V C 1.875 177.741 176.094 -0.380 0.000 1.056 17 V CA 1.990 64.065 62.300 -0.375 0.000 1.022 17 V CB -1.270 30.044 31.823 -0.847 0.000 0.641 17 V HN 0.609 nan 8.190 nan 0.000 0.445 18 G N -0.015 108.582 108.800 -0.338 0.000 2.622 18 G HA2 -0.338 3.627 3.960 0.009 0.000 0.307 18 G HA3 -0.338 3.627 3.960 0.009 0.000 0.307 18 G C 0.961 175.672 174.900 -0.314 0.000 1.226 18 G CA 0.650 45.592 45.100 -0.263 0.000 0.997 18 G HN 1.353 nan 8.290 nan 0.000 0.551 19 A N -0.763 121.838 122.820 -0.364 0.000 2.252 19 A HA 0.309 4.635 4.320 0.009 0.000 0.207 19 A C 1.551 178.871 177.584 -0.440 0.000 1.194 19 A CA 1.645 53.467 52.037 -0.358 0.000 0.809 19 A CB -0.397 18.408 19.000 -0.324 0.000 0.814 19 A HN 0.667 nan 8.150 nan 0.000 0.482 20 H N -1.010 117.811 119.070 -0.415 0.000 2.551 20 H HA 0.340 4.902 4.556 0.009 0.000 0.271 20 H C 2.157 177.008 175.328 -0.795 0.000 0.984 20 H CA 0.375 56.041 56.048 -0.637 0.000 1.164 20 H CB -0.211 28.995 29.762 -0.926 0.000 1.437 20 H HN 0.524 nan 8.280 nan 0.000 0.550 21 A N 1.093 123.632 122.820 -0.467 0.000 1.848 21 A HA -0.221 4.105 4.320 0.009 0.000 0.217 21 A C 2.779 180.281 177.584 -0.137 0.000 1.220 21 A CA 2.183 54.019 52.037 -0.336 0.000 0.645 21 A CB -1.353 17.564 19.000 -0.138 0.000 0.842 21 A HN 0.454 nan 8.150 nan 0.000 0.451 22 G N -0.870 107.894 108.800 -0.061 0.000 2.505 22 G HA2 -0.281 3.684 3.960 0.009 0.000 0.220 22 G HA3 -0.281 3.684 3.960 0.009 0.000 0.220 22 G C 1.399 176.304 174.900 0.008 0.000 1.145 22 G CA 1.207 46.307 45.100 0.001 0.000 0.761 22 G HN 0.723 nan 8.290 nan 0.000 0.571 23 E N -0.658 119.525 120.200 -0.029 0.000 2.153 23 E HA -0.124 4.232 4.350 0.009 0.000 0.194 23 E C 2.214 178.894 176.600 0.133 0.000 0.988 23 E CA 0.825 57.243 56.400 0.029 0.000 0.811 23 E CB -0.147 29.563 29.700 0.017 0.000 0.746 23 E HN 0.541 nan 8.360 nan 0.000 0.466 24 Y N 0.149 120.361 120.300 -0.147 0.000 2.286 24 Y HA 0.031 4.587 4.550 0.009 0.000 0.293 24 Y C 2.516 178.365 175.900 -0.085 0.000 1.124 24 Y CA 0.792 58.778 58.100 -0.191 0.000 1.178 24 Y CB -1.148 37.170 38.460 -0.236 0.000 1.010 24 Y HN 0.037 nan 8.280 nan 0.000 0.536 25 G N 0.070 108.949 108.800 0.132 0.000 2.459 25 G HA2 -0.265 3.700 3.960 0.009 0.000 0.217 25 G HA3 -0.265 3.700 3.960 0.009 0.000 0.217 25 G C 1.992 176.909 174.900 0.028 0.000 1.183 25 G CA 1.514 46.663 45.100 0.082 0.000 0.776 25 G HN 0.433 nan 8.290 nan 0.000 0.552 26 A N 0.427 123.272 122.820 0.041 0.000 1.908 26 A HA -0.071 4.255 4.320 0.009 0.000 0.218 26 A C 2.172 179.770 177.584 0.023 0.000 1.181 26 A CA 2.102 54.165 52.037 0.043 0.000 0.627 26 A CB -0.478 18.561 19.000 0.065 0.000 0.818 26 A HN 0.494 nan 8.150 nan 0.000 0.445 27 E N -0.373 119.840 120.200 0.021 0.000 2.077 27 E HA -0.119 4.237 4.350 0.009 0.000 0.193 27 E C 2.235 178.803 176.600 -0.052 0.000 0.989 27 E CA 0.912 57.308 56.400 -0.006 0.000 0.800 27 E CB -0.220 29.459 29.700 -0.035 0.000 0.746 27 E HN 0.568 nan 8.360 nan 0.000 0.452 28 A N 1.090 123.875 122.820 -0.059 0.000 1.877 28 A HA -0.174 4.152 4.320 0.009 0.000 0.216 28 A C 2.200 179.691 177.584 -0.155 0.000 1.186 28 A CA 1.086 53.074 52.037 -0.083 0.000 0.620 28 A CB -0.750 18.225 19.000 -0.041 0.000 0.822 28 A HN 0.279 nan 8.150 nan 0.000 0.443 29 L N -0.792 120.313 121.223 -0.198 0.000 2.013 29 L HA -0.263 4.083 4.340 0.009 0.000 0.212 29 L C 2.739 179.262 176.870 -0.580 0.000 1.073 29 L CA 2.100 56.668 54.840 -0.453 0.000 0.753 29 L CB -0.454 41.426 42.059 -0.298 0.000 0.890 29 L HN 0.655 nan 8.230 nan 0.000 0.432 30 E N 0.182 120.262 120.200 -0.201 0.000 2.031 30 E HA -0.257 4.099 4.350 0.009 0.000 0.193 30 E C 2.344 178.899 176.600 -0.074 0.000 0.994 30 E CA 1.145 57.520 56.400 -0.042 0.000 0.800 30 E CB 0.016 29.740 29.700 0.040 0.000 0.752 30 E HN 0.294 nan 8.360 nan 0.000 0.447 31 R N -0.024 120.420 120.500 -0.092 0.000 2.119 31 R HA -0.199 4.147 4.340 0.009 0.000 0.246 31 R C 2.536 178.806 176.300 -0.048 0.000 1.146 31 R CA 2.057 58.113 56.100 -0.073 0.000 0.962 31 R CB -0.333 29.922 30.300 -0.075 0.000 0.863 31 R HN 0.384 nan 8.270 nan 0.000 0.442 32 M N -0.331 119.210 119.600 -0.098 0.000 2.099 32 M HA -0.157 4.329 4.480 0.009 0.000 0.262 32 M C 1.379 177.735 176.300 0.095 0.000 1.067 32 M CA 1.720 57.026 55.300 0.009 0.000 1.124 32 M CB -0.034 32.468 32.600 -0.163 0.000 1.353 32 M HN 0.018 nan 8.290 nan 0.000 0.410 33 F N 0.641 120.623 119.950 0.052 0.000 2.161 33 F HA -0.168 4.364 4.527 0.008 0.000 0.300 33 F C 2.179 177.984 175.800 0.009 0.000 1.089 33 F CA 1.182 59.200 58.000 0.029 0.000 1.282 33 F CB -1.090 37.898 39.000 -0.020 0.000 1.010 33 F HN 0.183 nan 8.300 nan 0.000 0.485 34 L N -1.627 119.684 121.223 0.147 0.000 2.162 34 L HA -0.113 4.233 4.340 0.009 0.000 0.205 34 L C 2.349 179.184 176.870 -0.059 0.000 1.086 34 L CA 0.863 55.723 54.840 0.033 0.000 0.778 34 L CB -0.366 41.684 42.059 -0.015 0.000 0.928 34 L HN 0.023 nan 8.230 nan 0.000 0.446 35 S N -0.860 114.752 115.700 -0.145 0.000 2.406 35 S HA 0.076 4.551 4.470 0.009 0.000 0.224 35 S C 0.178 174.371 174.600 -0.679 0.000 1.030 35 S CA 0.599 58.516 58.200 -0.470 0.000 0.958 35 S CB 0.137 62.928 63.200 -0.682 0.000 0.811 35 S HN 0.172 nan 8.310 nan 0.000 0.489 36 F N 0.840 120.841 119.950 0.084 0.000 2.564 36 F HA 0.407 4.940 4.527 0.010 0.000 0.361 36 F C -2.321 173.556 175.800 0.130 0.000 1.161 36 F CA -2.339 55.717 58.000 0.092 0.000 1.198 36 F CB 1.166 40.219 39.000 0.088 0.000 1.424 36 F HN -0.044 nan 8.300 nan 0.000 0.517 37 P HA -0.175 nan 4.420 nan 0.000 0.216 37 P C 1.882 179.293 177.300 0.184 0.000 1.150 37 P CA 1.832 65.035 63.100 0.172 0.000 0.837 37 P CB -0.087 31.670 31.700 0.095 0.000 0.786 38 T N -3.100 111.564 114.554 0.183 0.000 2.822 38 T HA -0.214 4.142 4.350 0.009 0.000 0.270 38 T C 1.638 176.464 174.700 0.209 0.000 1.064 38 T CA 2.044 64.236 62.100 0.154 0.000 1.131 38 T CB -1.949 67.006 68.868 0.145 0.000 0.858 38 T HN 0.266 nan 8.240 nan 0.000 0.483 39 T N -0.840 113.901 114.554 0.311 0.000 3.163 39 T HA 0.142 4.498 4.350 0.009 0.000 0.260 39 T C 1.621 176.627 174.700 0.509 0.000 1.156 39 T CA 0.328 62.696 62.100 0.446 0.000 1.072 39 T CB -0.419 68.715 68.868 0.442 0.000 0.937 39 T HN 0.487 nan 8.240 nan 0.000 0.528 40 K N 1.216 121.794 120.400 0.297 0.000 2.296 40 K HA -0.014 4.311 4.320 0.009 0.000 0.200 40 K C 2.502 179.176 176.600 0.123 0.000 1.048 40 K CA 1.351 57.718 56.287 0.133 0.000 0.966 40 K CB -0.274 32.201 32.500 -0.041 0.000 0.754 40 K HN 0.637 nan 8.250 nan 0.000 0.466 41 T N -1.392 113.195 114.554 0.055 0.000 2.977 41 T HA -0.167 4.189 4.350 0.009 0.000 0.271 41 T C 1.481 176.051 174.700 -0.218 0.000 1.105 41 T CA 0.979 63.012 62.100 -0.113 0.000 1.116 41 T CB -0.354 68.385 68.868 -0.215 0.000 0.878 41 T HN 0.184 nan 8.240 nan 0.000 0.509 42 Y N 0.091 120.393 120.300 0.005 0.000 2.523 42 Y HA 0.382 4.938 4.550 0.010 0.000 0.279 42 Y C 0.551 176.144 175.900 -0.511 0.000 1.139 42 Y CA -0.602 57.354 58.100 -0.240 0.000 1.296 42 Y CB 0.032 38.282 38.460 -0.350 0.000 1.045 42 Y HN 0.244 nan 8.280 nan 0.000 0.538 43 F N 0.307 120.197 119.950 -0.099 0.000 2.831 43 F HA 0.346 4.879 4.527 0.010 0.000 0.355 43 F C -1.787 173.855 175.800 -0.264 0.000 1.341 43 F CA -2.360 55.398 58.000 -0.402 0.000 1.201 43 F CB 0.437 39.034 39.000 -0.671 0.000 1.058 43 F HN -0.112 nan 8.300 nan 0.000 0.514 44 P HA -0.160 nan 4.420 nan 0.000 0.234 44 P C 0.891 178.283 177.300 0.153 0.000 1.167 44 P CA 1.404 64.553 63.100 0.081 0.000 0.763 44 P CB -0.159 31.579 31.700 0.064 0.000 0.835 45 H N -3.265 115.872 119.070 0.113 0.000 2.551 45 H HA 0.251 4.813 4.556 0.009 0.000 0.271 45 H C -0.231 175.319 175.328 0.370 0.000 0.984 45 H CA -0.626 55.535 56.048 0.190 0.000 1.164 45 H CB -0.499 29.365 29.762 0.169 0.000 1.437 45 H HN -0.026 nan 8.280 nan 0.000 0.550 46 F N 2.192 121.995 119.950 -0.245 0.000 2.450 46 F HA 0.225 4.757 4.527 0.008 0.000 0.332 46 F C 0.498 176.227 175.800 -0.117 0.000 1.093 46 F CA -1.791 56.090 58.000 -0.200 0.000 1.003 46 F CB 1.473 40.333 39.000 -0.234 0.000 1.151 46 F HN -0.013 nan 8.300 nan 0.000 0.474 47 D N 3.615 124.008 120.400 -0.012 0.000 2.358 47 D HA 0.103 4.748 4.640 0.009 0.000 0.258 47 D C 0.466 176.761 176.300 -0.009 0.000 1.223 47 D CA 0.356 54.344 54.000 -0.020 0.000 0.886 47 D CB 0.650 41.418 40.800 -0.053 0.000 1.120 47 D HN 0.537 nan 8.370 nan 0.000 0.482 48 L N 2.666 123.877 121.223 -0.021 0.000 2.667 48 L HA 0.056 4.401 4.340 0.009 0.000 0.232 48 L C 0.983 177.862 176.870 0.015 0.000 1.138 48 L CA -0.230 54.578 54.840 -0.053 0.000 0.921 48 L CB -0.104 41.844 42.059 -0.185 0.000 1.180 48 L HN 0.282 nan 8.230 nan 0.000 0.487 49 S N -1.486 114.232 115.700 0.030 0.000 2.572 49 S HA -0.045 4.431 4.470 0.009 0.000 0.267 49 S C 0.224 174.904 174.600 0.133 0.000 1.361 49 S CA -0.505 57.734 58.200 0.065 0.000 1.009 49 S CB 0.309 63.536 63.200 0.044 0.000 0.888 49 S HN 0.208 nan 8.310 nan 0.000 0.553 50 H N 1.172 120.255 119.070 0.023 0.000 3.125 50 H HA 0.255 4.817 4.556 0.009 0.000 0.310 50 H C 1.411 176.755 175.328 0.028 0.000 0.980 50 H CA 0.794 56.860 56.048 0.030 0.000 1.422 50 H CB -0.763 29.011 29.762 0.020 0.000 1.432 50 H HN 1.139 nan 8.280 nan 0.000 0.577 51 G N 4.960 113.915 108.800 0.257 0.000 2.247 51 G HA2 -0.177 3.789 3.960 0.009 0.000 0.265 51 G HA3 -0.177 3.789 3.960 0.009 0.000 0.265 51 G C 0.015 174.891 174.900 -0.039 0.000 0.861 51 G CA 0.743 45.834 45.100 -0.014 0.000 1.289 51 G HN 0.958 nan 8.290 nan 0.000 0.403 52 S N 0.023 115.735 115.700 0.020 0.000 2.621 52 S HA 0.837 5.313 4.470 0.009 0.000 0.302 52 S C 1.564 176.152 174.600 -0.020 0.000 1.093 52 S CA 0.197 58.391 58.200 -0.011 0.000 1.017 52 S CB 2.168 65.362 63.200 -0.009 0.000 1.077 52 S HN 1.737 nan 8.310 nan 0.000 0.517 53 A N 1.223 124.016 122.820 -0.044 0.000 1.958 53 A HA -0.208 4.118 4.320 0.009 0.000 0.221 53 A C 2.176 179.713 177.584 -0.077 0.000 1.178 53 A CA 2.090 54.097 52.037 -0.050 0.000 0.642 53 A CB -1.173 17.793 19.000 -0.057 0.000 0.816 53 A HN 0.918 nan 8.150 nan 0.000 0.453 54 Q N -0.863 118.836 119.800 -0.170 0.000 2.049 54 Q HA -0.068 4.278 4.340 0.009 0.000 0.198 54 Q C 2.178 178.131 176.000 -0.079 0.000 0.971 54 Q CA 1.430 57.018 55.803 -0.358 0.000 0.833 54 Q CB -0.411 27.770 28.738 -0.929 0.000 0.896 54 Q HN 0.471 nan 8.270 nan 0.000 0.434 55 V N 1.618 121.571 119.914 0.064 0.000 2.332 55 V HA -0.294 3.832 4.120 0.009 0.000 0.248 55 V C 2.250 178.465 176.094 0.203 0.000 1.055 55 V CA 1.829 64.282 62.300 0.255 0.000 1.038 55 V CB -0.491 31.478 31.823 0.244 0.000 0.651 55 V HN 0.297 nan 8.190 nan 0.000 0.450 56 K N -0.105 120.362 120.400 0.111 0.000 1.978 56 K HA -0.171 4.155 4.320 0.009 0.000 0.214 56 K C 2.237 178.896 176.600 0.098 0.000 1.049 56 K CA 1.745 58.083 56.287 0.084 0.000 0.939 56 K CB -0.821 31.705 32.500 0.043 0.000 0.721 56 K HN 0.534 nan 8.250 nan 0.000 0.441 57 G N -0.200 108.656 108.800 0.094 0.000 2.442 57 G HA2 -0.311 3.655 3.960 0.009 0.000 0.219 57 G HA3 -0.311 3.655 3.960 0.009 0.000 0.219 57 G C 1.329 176.341 174.900 0.187 0.000 1.141 57 G CA 1.490 46.656 45.100 0.110 0.000 0.763 57 G HN 0.426 nan 8.290 nan 0.000 0.554 58 H N 0.734 119.902 119.070 0.164 0.000 2.357 58 H HA 0.050 4.611 4.556 0.008 0.000 0.301 58 H C 2.644 178.089 175.328 0.195 0.000 1.082 58 H CA 1.757 57.959 56.048 0.256 0.000 1.342 58 H CB -0.615 29.420 29.762 0.455 0.000 1.389 58 H HN 0.189 nan 8.280 nan 0.000 0.511 59 G N 0.358 109.186 108.800 0.046 0.000 2.448 59 G HA2 -0.257 3.709 3.960 0.009 0.000 0.219 59 G HA3 -0.257 3.709 3.960 0.009 0.000 0.219 59 G C 1.692 176.594 174.900 0.003 0.000 1.127 59 G CA 0.631 45.711 45.100 -0.034 0.000 0.766 59 G HN 0.429 nan 8.290 nan 0.000 0.552 60 K N 0.467 120.892 120.400 0.043 0.000 2.167 60 K HA 0.020 4.346 4.320 0.009 0.000 0.203 60 K C 2.339 178.976 176.600 0.061 0.000 1.052 60 K CA 0.749 57.069 56.287 0.054 0.000 0.956 60 K CB -0.089 32.446 32.500 0.058 0.000 0.735 60 K HN 0.221 nan 8.250 nan 0.000 0.451 61 K N 0.241 120.677 120.400 0.059 0.000 2.007 61 K HA -0.064 4.262 4.320 0.009 0.000 0.206 61 K C 2.040 178.670 176.600 0.050 0.000 1.047 61 K CA 1.293 57.626 56.287 0.076 0.000 0.937 61 K CB -0.104 32.478 32.500 0.137 0.000 0.718 61 K HN -0.069 nan 8.250 nan 0.000 0.438 62 V N 1.899 121.794 119.914 -0.030 0.000 2.282 62 V HA -0.302 3.823 4.120 0.009 0.000 0.249 62 V C 2.460 178.599 176.094 0.075 0.000 1.057 62 V CA 2.130 64.425 62.300 -0.009 0.000 1.032 62 V CB -0.978 30.786 31.823 -0.098 0.000 0.645 62 V HN 0.369 nan 8.190 nan 0.000 0.447 63 A N 0.195 123.082 122.820 0.113 0.000 1.883 63 A HA -0.286 4.039 4.320 0.009 0.000 0.217 63 A C 1.969 179.705 177.584 0.253 0.000 1.186 63 A CA 2.292 54.475 52.037 0.243 0.000 0.624 63 A CB -0.737 18.380 19.000 0.195 0.000 0.822 63 A HN 0.545 nan 8.150 nan 0.000 0.444 64 D N -0.247 120.248 120.400 0.158 0.000 2.178 64 D HA 0.045 4.691 4.640 0.009 0.000 0.202 64 D C 2.117 178.477 176.300 0.101 0.000 0.974 64 D CA 1.283 55.366 54.000 0.138 0.000 0.841 64 D CB -0.323 40.536 40.800 0.099 0.000 0.953 64 D HN 0.439 nan 8.370 nan 0.000 0.478 65 A N 0.286 123.152 122.820 0.077 0.000 1.969 65 A HA -0.066 4.259 4.320 0.009 0.000 0.218 65 A C 2.247 179.833 177.584 0.002 0.000 1.169 65 A CA 0.695 52.755 52.037 0.039 0.000 0.635 65 A CB -0.531 18.498 19.000 0.047 0.000 0.810 65 A HN 0.194 nan 8.150 nan 0.000 0.445 66 L N -1.110 120.109 121.223 -0.006 0.000 2.027 66 L HA -0.139 4.207 4.340 0.009 0.000 0.206 66 L C 2.788 179.514 176.870 -0.240 0.000 1.074 66 L CA 1.712 56.459 54.840 -0.156 0.000 0.745 66 L CB -1.262 40.634 42.059 -0.272 0.000 0.898 66 L HN 0.298 nan 8.230 nan 0.000 0.433 67 T N -0.158 114.367 114.554 -0.049 0.000 2.597 67 T HA -0.286 4.070 4.350 0.009 0.000 0.267 67 T C 1.691 176.408 174.700 0.029 0.000 1.053 67 T CA 2.287 64.426 62.100 0.065 0.000 1.165 67 T CB -0.443 68.597 68.868 0.286 0.000 0.863 67 T HN 0.280 nan 8.240 nan 0.000 0.427 68 N N 0.668 119.400 118.700 0.053 0.000 2.272 68 N HA -0.040 4.706 4.740 0.009 0.000 0.185 68 N C 1.710 177.262 175.510 0.069 0.000 1.014 68 N CA 1.166 54.251 53.050 0.058 0.000 0.870 68 N CB -0.262 38.217 38.487 -0.013 0.000 0.975 68 N HN 0.425 nan 8.380 nan 0.000 0.433 69 A N -0.570 122.272 122.820 0.037 0.000 1.898 69 A HA 0.019 4.345 4.320 0.009 0.000 0.214 69 A C 2.286 179.970 177.584 0.167 0.000 1.183 69 A CA 1.015 53.108 52.037 0.093 0.000 0.622 69 A CB -0.611 18.422 19.000 0.055 0.000 0.824 69 A HN 0.131 nan 8.150 nan 0.000 0.444 70 V N 0.288 120.232 119.914 0.049 0.000 2.233 70 V HA -0.283 3.843 4.120 0.009 0.000 0.247 70 V C 3.033 179.121 176.094 -0.009 0.000 1.050 70 V CA 2.031 64.262 62.300 -0.116 0.000 1.010 70 V CB -1.464 30.174 31.823 -0.309 0.000 0.637 70 V HN 0.578 nan 8.190 nan 0.000 0.444 71 A N -0.853 121.998 122.820 0.052 0.000 2.093 71 A HA -0.255 4.071 4.320 0.009 0.000 0.222 71 A C 1.605 179.167 177.584 -0.036 0.000 1.162 71 A CA 2.238 54.308 52.037 0.054 0.000 0.655 71 A CB -0.677 18.412 19.000 0.149 0.000 0.805 71 A HN 0.811 nan 8.150 nan 0.000 0.461 72 H N -2.664 116.409 119.070 0.005 0.000 2.510 72 H HA 0.290 4.853 4.556 0.011 0.000 0.266 72 H C 1.207 176.549 175.328 0.024 0.000 1.146 72 H CA 0.080 56.135 56.048 0.012 0.000 0.993 72 H CB 0.199 29.968 29.762 0.013 0.000 1.727 72 H HN 0.104 nan 8.280 nan 0.000 0.590 73 V N 0.383 120.358 119.914 0.103 0.000 2.363 73 V HA -0.301 3.825 4.120 0.009 0.000 0.254 73 V C 1.287 177.427 176.094 0.077 0.000 1.074 73 V CA 2.349 64.711 62.300 0.104 0.000 1.069 73 V CB 0.036 31.879 31.823 0.032 0.000 0.659 73 V HN 0.511 nan 8.190 nan 0.000 0.455 74 D N -0.817 119.610 120.400 0.044 0.000 2.363 74 D HA 0.035 4.680 4.640 0.009 0.000 0.226 74 D C 0.682 177.005 176.300 0.040 0.000 1.020 74 D CA 0.926 54.943 54.000 0.029 0.000 0.892 74 D CB 0.156 40.959 40.800 0.005 0.000 0.900 74 D HN 0.650 nan 8.370 nan 0.000 0.531 75 D N -0.824 119.616 120.400 0.068 0.000 2.996 75 D HA 0.086 4.731 4.640 0.009 0.000 0.343 75 D C 1.514 177.855 176.300 0.068 0.000 1.574 75 D CA -0.062 53.980 54.000 0.070 0.000 0.773 75 D CB 0.049 40.909 40.800 0.101 0.000 1.241 75 D HN -0.164 nan 8.370 nan 0.000 0.469 76 M N 0.020 119.650 119.600 0.049 0.000 2.108 76 M HA -0.037 4.448 4.480 0.009 0.000 0.261 76 M C -0.807 175.484 176.300 -0.015 0.000 1.066 76 M CA 1.679 56.990 55.300 0.019 0.000 1.107 76 M CB -1.387 31.212 32.600 -0.002 0.000 1.356 76 M HN 0.083 nan 8.290 nan 0.000 0.406 77 P HA -0.104 nan 4.420 nan 0.000 0.216 77 P C 0.634 177.923 177.300 -0.019 0.000 1.150 77 P CA 1.440 64.523 63.100 -0.028 0.000 0.837 77 P CB -0.207 31.479 31.700 -0.022 0.000 0.786 78 N N -0.976 117.722 118.700 -0.004 0.000 2.250 78 N HA -0.020 4.726 4.740 0.009 0.000 0.181 78 N C 1.715 177.212 175.510 -0.022 0.000 1.017 78 N CA 0.858 53.906 53.050 -0.002 0.000 0.866 78 N CB -0.359 38.138 38.487 0.017 0.000 0.985 78 N HN 0.010 nan 8.380 nan 0.000 0.429 79 A N 0.295 123.092 122.820 -0.038 0.000 2.016 79 A HA 0.073 4.399 4.320 0.009 0.000 0.217 79 A C 1.630 179.152 177.584 -0.104 0.000 1.162 79 A CA 0.780 52.740 52.037 -0.128 0.000 0.662 79 A CB -0.169 18.685 19.000 -0.245 0.000 0.812 79 A HN 0.199 nan 8.150 nan 0.000 0.450 80 L N 0.404 121.589 121.223 -0.062 0.000 2.700 80 L HA 0.019 4.364 4.340 0.009 0.000 0.234 80 L C 2.416 179.271 176.870 -0.025 0.000 1.156 80 L CA 0.597 55.410 54.840 -0.045 0.000 0.946 80 L CB -0.104 41.923 42.059 -0.053 0.000 1.216 80 L HN 0.569 nan 8.230 nan 0.000 0.493 81 S N 1.280 116.965 115.700 -0.025 0.000 2.390 81 S HA -0.364 4.112 4.470 0.009 0.000 0.234 81 S C 2.109 176.707 174.600 -0.004 0.000 1.063 81 S CA 1.773 59.964 58.200 -0.015 0.000 1.108 81 S CB -0.268 62.926 63.200 -0.010 0.000 0.975 81 S HN 0.434 nan 8.310 nan 0.000 0.442 82 A N 1.939 124.761 122.820 0.003 0.000 1.855 82 A HA 0.209 4.534 4.320 0.009 0.000 0.215 82 A C 2.472 180.078 177.584 0.038 0.000 1.191 82 A CA 1.448 53.495 52.037 0.016 0.000 0.613 82 A CB -0.943 18.067 19.000 0.016 0.000 0.829 82 A HN 0.593 nan 8.150 nan 0.000 0.442 83 L N -0.548 120.714 121.223 0.064 0.000 2.187 83 L HA -0.166 4.179 4.340 0.009 0.000 0.213 83 L C 2.781 179.780 176.870 0.214 0.000 1.100 83 L CA 1.371 56.304 54.840 0.155 0.000 0.765 83 L CB -0.461 41.700 42.059 0.169 0.000 0.904 83 L HN 0.412 nan 8.230 nan 0.000 0.437 84 S N -0.507 115.247 115.700 0.090 0.000 2.371 84 S HA -0.153 4.323 4.470 0.009 0.000 0.224 84 S C 1.563 176.160 174.600 -0.005 0.000 1.029 84 S CA 1.053 59.283 58.200 0.051 0.000 0.978 84 S CB -0.074 63.117 63.200 -0.016 0.000 0.833 84 S HN 0.400 nan 8.310 nan 0.000 0.466 85 D N 1.045 121.418 120.400 -0.045 0.000 2.144 85 D HA -0.057 4.589 4.640 0.009 0.000 0.199 85 D C 1.833 178.075 176.300 -0.096 0.000 0.984 85 D CA 0.571 54.489 54.000 -0.136 0.000 0.834 85 D CB -0.337 40.444 40.800 -0.031 0.000 0.955 85 D HN 0.283 nan 8.370 nan 0.000 0.465 86 L N 0.132 121.345 121.223 -0.016 0.000 2.027 86 L HA -0.134 4.212 4.340 0.009 0.000 0.206 86 L C 1.892 178.713 176.870 -0.082 0.000 1.074 86 L CA 1.919 56.730 54.840 -0.049 0.000 0.745 86 L CB -0.550 41.464 42.059 -0.075 0.000 0.898 86 L HN 0.045 nan 8.230 nan 0.000 0.433 87 H N -1.031 118.061 119.070 0.037 0.000 2.457 87 H HA 0.090 4.651 4.556 0.008 0.000 0.294 87 H C 2.036 177.368 175.328 0.006 0.000 1.064 87 H CA 1.173 57.287 56.048 0.110 0.000 1.330 87 H CB -0.083 29.849 29.762 0.285 0.000 1.395 87 H HN 0.507 nan 8.280 nan 0.000 0.541 88 A N -0.269 122.534 122.820 -0.028 0.000 1.943 88 A HA -0.056 4.270 4.320 0.009 0.000 0.213 88 A C 1.335 178.709 177.584 -0.351 0.000 1.181 88 A CA 0.984 52.765 52.037 -0.425 0.000 0.653 88 A CB 0.080 18.906 19.000 -0.290 0.000 0.833 88 A HN 0.360 nan 8.150 nan 0.000 0.451 89 H N -1.570 117.412 119.070 -0.146 0.000 2.639 89 H HA 0.235 4.794 4.556 0.004 0.000 0.267 89 H C 1.659 176.925 175.328 -0.103 0.000 0.958 89 H CA 1.216 57.192 56.048 -0.119 0.000 1.221 89 H CB 0.500 30.221 29.762 -0.068 0.000 1.446 89 H HN 0.559 nan 8.280 nan 0.000 0.512 90 K N 0.227 120.633 120.400 0.011 0.000 2.353 90 K HA 0.151 4.477 4.320 0.009 0.000 0.206 90 K C 1.650 178.220 176.600 -0.051 0.000 1.191 90 K CA 0.081 56.354 56.287 -0.024 0.000 0.897 90 K CB 0.442 32.924 32.500 -0.031 0.000 1.283 90 K HN 0.014 nan 8.250 nan 0.000 0.477 91 L N 0.922 122.101 121.223 -0.073 0.000 2.095 91 L HA 0.094 4.440 4.340 0.009 0.000 0.204 91 L C 0.460 177.346 176.870 0.027 0.000 1.080 91 L CA 0.643 55.449 54.840 -0.056 0.000 0.759 91 L CB -0.169 41.807 42.059 -0.138 0.000 0.914 91 L HN 0.218 nan 8.230 nan 0.000 0.439 92 R N -0.315 120.175 120.500 -0.017 0.000 3.333 92 R HA -0.133 4.212 4.340 0.009 0.000 0.256 92 R C -0.678 175.749 176.300 0.212 0.000 1.010 92 R CA -0.166 55.903 56.100 -0.052 0.000 0.680 92 R CB -2.177 28.093 30.300 -0.050 0.000 1.102 92 R HN 0.086 nan 8.270 nan 0.000 0.440 93 V N 1.007 121.088 119.914 0.278 0.000 2.508 93 V HA 0.015 4.141 4.120 0.009 0.000 0.281 93 V C 1.148 177.480 176.094 0.396 0.000 1.041 93 V CA -0.247 62.106 62.300 0.089 0.000 1.016 93 V CB 1.223 32.832 31.823 -0.356 0.000 0.984 93 V HN 0.199 nan 8.190 nan 0.000 0.478 94 D N 6.640 127.251 120.400 0.352 0.000 2.450 94 D HA 0.052 4.697 4.640 0.009 0.000 0.247 94 D C -1.477 174.963 176.300 0.234 0.000 1.162 94 D CA -1.279 52.905 54.000 0.306 0.000 0.879 94 D CB 1.897 42.852 40.800 0.259 0.000 1.163 94 D HN 0.239 nan 8.370 nan 0.000 0.472 95 P HA -0.224 nan 4.420 nan 0.000 0.218 95 P C 1.662 179.083 177.300 0.201 0.000 1.154 95 P CA 0.865 64.059 63.100 0.157 0.000 0.872 95 P CB 0.182 31.823 31.700 -0.098 0.000 0.790 96 V N -0.342 119.628 119.914 0.094 0.000 2.313 96 V HA -0.348 3.778 4.120 0.009 0.000 0.253 96 V C 1.853 177.956 176.094 0.014 0.000 1.070 96 V CA 2.463 64.788 62.300 0.041 0.000 1.057 96 V CB -1.772 30.070 31.823 0.031 0.000 0.653 96 V HN 0.218 nan 8.190 nan 0.000 0.450 97 N N -0.444 118.258 118.700 0.003 0.000 2.364 97 N HA -0.132 4.613 4.740 0.009 0.000 0.183 97 N C 1.595 176.974 175.510 -0.218 0.000 1.022 97 N CA 1.212 54.190 53.050 -0.120 0.000 0.883 97 N CB -0.305 38.069 38.487 -0.189 0.000 0.965 97 N HN 0.482 nan 8.380 nan 0.000 0.438 98 F N 1.372 121.257 119.950 -0.109 0.000 2.234 98 F HA -0.041 4.491 4.527 0.008 0.000 0.299 98 F C 2.031 177.767 175.800 -0.108 0.000 1.087 98 F CA 0.919 58.845 58.000 -0.123 0.000 1.340 98 F CB -0.042 38.859 39.000 -0.165 0.000 1.031 98 F HN -0.040 nan 8.300 nan 0.000 0.500 99 K N 0.311 120.742 120.400 0.053 0.000 2.097 99 K HA -0.099 4.226 4.320 0.009 0.000 0.205 99 K C 1.914 178.481 176.600 -0.055 0.000 1.050 99 K CA 1.222 57.505 56.287 -0.007 0.000 0.938 99 K CB -0.434 32.040 32.500 -0.043 0.000 0.718 99 K HN 0.301 nan 8.250 nan 0.000 0.442 100 L N 0.693 121.819 121.223 -0.162 0.000 2.093 100 L HA -0.165 4.181 4.340 0.009 0.000 0.208 100 L C 2.394 179.235 176.870 -0.048 0.000 1.085 100 L CA 0.501 55.181 54.840 -0.267 0.000 0.755 100 L CB -0.466 41.316 42.059 -0.461 0.000 0.904 100 L HN 0.112 nan 8.230 nan 0.000 0.435 101 L N -0.591 120.603 121.223 -0.048 0.000 2.027 101 L HA -0.124 4.221 4.340 0.009 0.000 0.206 101 L C 2.634 179.519 176.870 0.025 0.000 1.074 101 L CA 1.691 56.518 54.840 -0.022 0.000 0.745 101 L CB -0.506 41.518 42.059 -0.058 0.000 0.898 101 L HN 0.097 nan 8.230 nan 0.000 0.433 102 S N -1.088 114.639 115.700 0.044 0.000 2.365 102 S HA -0.327 4.149 4.470 0.009 0.000 0.225 102 S C 1.980 176.648 174.600 0.113 0.000 1.039 102 S CA 1.690 59.935 58.200 0.075 0.000 1.033 102 S CB -0.810 62.431 63.200 0.069 0.000 0.887 102 S HN 0.778 nan 8.310 nan 0.000 0.447 103 H N 0.507 119.603 119.070 0.043 0.000 2.387 103 H HA -0.072 4.490 4.556 0.009 0.000 0.299 103 H C 2.099 177.471 175.328 0.073 0.000 1.099 103 H CA 1.739 57.830 56.048 0.072 0.000 1.315 103 H CB -0.727 29.074 29.762 0.066 0.000 1.380 103 H HN 0.375 nan 8.280 nan 0.000 0.513 104 C N 0.047 119.324 119.300 -0.038 0.000 2.453 104 C HA -0.076 4.390 4.460 0.009 0.000 0.277 104 C C 2.768 177.692 174.990 -0.109 0.000 1.262 104 C CA 0.519 59.475 59.018 -0.103 0.000 1.718 104 C CB -1.068 26.677 27.740 0.009 0.000 2.031 104 C HN 0.562 nan 8.230 nan 0.000 0.480 105 L N 0.596 121.805 121.223 -0.024 0.000 1.990 105 L HA -0.160 4.185 4.340 0.009 0.000 0.213 105 L C 2.423 179.291 176.870 -0.005 0.000 1.072 105 L CA 1.800 56.659 54.840 0.032 0.000 0.755 105 L CB -1.563 40.573 42.059 0.128 0.000 0.889 105 L HN 0.368 nan 8.230 nan 0.000 0.432 106 L N -1.563 119.660 121.223 0.001 0.000 1.997 106 L HA -0.301 4.044 4.340 0.009 0.000 0.216 106 L C 2.550 179.259 176.870 -0.269 0.000 1.074 106 L CA 1.211 56.040 54.840 -0.018 0.000 0.763 106 L CB -0.637 41.462 42.059 0.068 0.000 0.890 106 L HN 0.080 nan 8.230 nan 0.000 0.434 107 V N -0.564 119.146 119.914 -0.340 0.000 2.252 107 V HA -0.365 3.761 4.120 0.009 0.000 0.249 107 V C 2.544 178.442 176.094 -0.326 0.000 1.056 107 V CA 2.524 64.597 62.300 -0.380 0.000 1.022 107 V CB -0.744 30.860 31.823 -0.364 0.000 0.641 107 V HN 0.523 nan 8.190 nan 0.000 0.445 108 T N 0.389 114.798 114.554 -0.241 0.000 2.597 108 T HA -0.241 4.114 4.350 0.009 0.000 0.267 108 T C 1.843 176.365 174.700 -0.296 0.000 1.053 108 T CA 2.092 64.053 62.100 -0.232 0.000 1.165 108 T CB -0.423 68.316 68.868 -0.215 0.000 0.863 108 T HN 0.285 nan 8.240 nan 0.000 0.427 109 L N 0.675 121.751 121.223 -0.244 0.000 1.990 109 L HA -0.209 4.136 4.340 0.009 0.000 0.213 109 L C 3.080 179.765 176.870 -0.309 0.000 1.072 109 L CA 1.623 56.353 54.840 -0.184 0.000 0.755 109 L CB -0.846 41.246 42.059 0.055 0.000 0.889 109 L HN 0.288 nan 8.230 nan 0.000 0.432 110 A N -0.238 122.173 122.820 -0.681 0.000 1.986 110 A HA -0.196 4.129 4.320 0.009 0.000 0.220 110 A C 2.399 179.686 177.584 -0.495 0.000 1.171 110 A CA 1.904 53.300 52.037 -1.068 0.000 0.640 110 A CB -0.614 17.360 19.000 -1.709 0.000 0.811 110 A HN 0.479 nan 8.150 nan 0.000 0.451 111 A N -2.352 120.241 122.820 -0.377 0.000 2.072 111 A HA -0.005 4.321 4.320 0.009 0.000 0.216 111 A C 1.933 179.303 177.584 -0.357 0.000 1.156 111 A CA 1.120 52.968 52.037 -0.315 0.000 0.701 111 A CB -0.516 18.311 19.000 -0.288 0.000 0.816 111 A HN 0.689 nan 8.150 nan 0.000 0.458 112 H N -1.436 117.439 119.070 -0.324 0.000 2.604 112 H HA 0.300 4.862 4.556 0.010 0.000 0.273 112 H C -0.189 175.073 175.328 -0.110 0.000 0.971 112 H CA 0.385 56.273 56.048 -0.267 0.000 1.249 112 H CB 0.427 29.864 29.762 -0.542 0.000 1.449 112 H HN 0.276 nan 8.280 nan 0.000 0.512 113 L N 2.493 123.728 121.223 0.019 0.000 2.506 113 L HA 0.221 4.567 4.340 0.009 0.000 0.247 113 L C -1.898 175.011 176.870 0.067 0.000 1.141 113 L CA -1.575 53.308 54.840 0.072 0.000 0.973 113 L CB 1.504 43.637 42.059 0.125 0.000 1.319 113 L HN -0.063 nan 8.230 nan 0.000 0.455 114 P HA -0.193 nan 4.420 nan 0.000 0.214 114 P C 1.579 178.929 177.300 0.083 0.000 1.163 114 P CA 1.296 64.419 63.100 0.038 0.000 0.883 114 P CB 0.388 32.090 31.700 0.003 0.000 0.788 115 A N -0.766 122.093 122.820 0.066 0.000 2.067 115 A HA -0.170 4.156 4.320 0.009 0.000 0.219 115 A C 1.914 179.546 177.584 0.079 0.000 1.158 115 A CA 1.619 53.694 52.037 0.063 0.000 0.661 115 A CB -0.922 18.105 19.000 0.045 0.000 0.801 115 A HN 0.129 nan 8.150 nan 0.000 0.452 116 E N -1.694 118.570 120.200 0.107 0.000 2.307 116 E HA 0.166 4.522 4.350 0.009 0.000 0.195 116 E C 0.331 177.012 176.600 0.136 0.000 0.975 116 E CA -0.118 56.346 56.400 0.108 0.000 0.878 116 E CB -0.115 29.651 29.700 0.110 0.000 0.845 116 E HN 0.498 nan 8.360 nan 0.000 0.488 117 F N 2.919 122.886 119.950 0.029 0.000 2.665 117 F HA 0.032 4.565 4.527 0.009 0.000 0.360 117 F C 0.406 176.239 175.800 0.055 0.000 1.168 117 F CA -0.122 57.896 58.000 0.030 0.000 1.366 117 F CB -0.855 38.138 39.000 -0.011 0.000 1.592 117 F HN -0.191 nan 8.300 nan 0.000 0.610 118 T N -0.426 114.096 114.554 -0.053 0.000 2.860 118 T HA 0.179 4.534 4.350 0.009 0.000 0.299 118 T C -1.469 173.153 174.700 -0.131 0.000 1.045 118 T CA -1.584 60.489 62.100 -0.045 0.000 1.071 118 T CB 1.189 70.046 68.868 -0.020 0.000 0.985 118 T HN 0.045 nan 8.240 nan 0.000 0.537 119 P HA -0.041 nan 4.420 nan 0.000 0.218 119 P C 1.373 178.616 177.300 -0.096 0.000 1.146 119 P CA 1.307 64.366 63.100 -0.070 0.000 0.813 119 P CB -0.223 31.457 31.700 -0.033 0.000 0.778 120 A N -1.171 121.605 122.820 -0.075 0.000 1.935 120 A HA -0.042 4.284 4.320 0.009 0.000 0.214 120 A C 2.254 179.798 177.584 -0.067 0.000 1.178 120 A CA 1.105 53.105 52.037 -0.061 0.000 0.640 120 A CB -1.275 17.701 19.000 -0.038 0.000 0.825 120 A HN 0.014 nan 8.150 nan 0.000 0.447 121 V N -0.540 119.319 119.914 -0.090 0.000 2.323 121 V HA -0.241 3.885 4.120 0.009 0.000 0.244 121 V C 2.345 178.361 176.094 -0.130 0.000 1.041 121 V CA 2.099 64.347 62.300 -0.088 0.000 1.025 121 V CB -1.025 30.755 31.823 -0.072 0.000 0.656 121 V HN 0.848 nan 8.190 nan 0.000 0.451 122 H N 0.424 119.186 119.070 -0.513 0.000 2.267 122 H HA -0.296 4.265 4.556 0.009 0.000 0.291 122 H C 2.243 177.452 175.328 -0.199 0.000 1.094 122 H CA 1.992 57.655 56.048 -0.643 0.000 1.227 122 H CB -0.014 29.281 29.762 -0.778 0.000 1.351 122 H HN 0.413 nan 8.280 nan 0.000 0.483 123 A N 0.283 123.072 122.820 -0.052 0.000 1.849 123 A HA -0.253 4.072 4.320 0.009 0.000 0.217 123 A C 2.659 180.259 177.584 0.027 0.000 1.202 123 A CA 2.324 54.325 52.037 -0.061 0.000 0.629 123 A CB -1.243 17.704 19.000 -0.089 0.000 0.834 123 A HN 0.568 nan 8.150 nan 0.000 0.447 124 S N -0.146 115.566 115.700 0.020 0.000 2.365 124 S HA -0.186 4.290 4.470 0.009 0.000 0.225 124 S C 1.862 176.533 174.600 0.119 0.000 1.039 124 S CA 1.648 59.877 58.200 0.048 0.000 1.033 124 S CB -0.622 62.588 63.200 0.016 0.000 0.887 124 S HN 0.459 nan 8.310 nan 0.000 0.447 125 L N 1.011 122.313 121.223 0.133 0.000 2.043 125 L HA -0.238 4.108 4.340 0.009 0.000 0.212 125 L C 2.426 179.458 176.870 0.270 0.000 1.075 125 L CA 1.776 56.757 54.840 0.234 0.000 0.752 125 L CB -0.608 41.594 42.059 0.237 0.000 0.891 125 L HN 0.320 nan 8.230 nan 0.000 0.432 126 D N -0.058 120.477 120.400 0.226 0.000 2.092 126 D HA -0.212 4.434 4.640 0.009 0.000 0.193 126 D C 2.159 178.532 176.300 0.122 0.000 0.994 126 D CA 1.486 55.599 54.000 0.188 0.000 0.828 126 D CB 0.122 41.030 40.800 0.180 0.000 0.963 126 D HN 0.094 nan 8.370 nan 0.000 0.450 127 K N -0.970 119.494 120.400 0.107 0.000 2.147 127 K HA -0.109 4.216 4.320 0.009 0.000 0.205 127 K C 1.941 178.599 176.600 0.098 0.000 1.049 127 K CA 0.802 57.133 56.287 0.074 0.000 0.936 127 K CB -0.286 32.250 32.500 0.060 0.000 0.722 127 K HN 0.183 nan 8.250 nan 0.000 0.446 128 F N 1.665 121.613 119.950 -0.003 0.000 2.051 128 F HA -0.181 4.352 4.527 0.008 0.000 0.296 128 F C 1.678 177.456 175.800 -0.036 0.000 1.122 128 F CA 1.458 59.443 58.000 -0.025 0.000 1.201 128 F CB -0.489 38.496 39.000 -0.025 0.000 0.978 128 F HN -0.129 nan 8.300 nan 0.000 0.472 129 L N 0.001 121.100 121.223 -0.207 0.000 2.083 129 L HA -0.170 4.175 4.340 0.009 0.000 0.209 129 L C 2.750 179.485 176.870 -0.225 0.000 1.083 129 L CA 1.105 55.754 54.840 -0.319 0.000 0.752 129 L CB -1.094 40.925 42.059 -0.067 0.000 0.899 129 L HN 0.294 nan 8.230 nan 0.000 0.433 130 A N -0.203 122.546 122.820 -0.118 0.000 1.940 130 A HA -0.204 4.122 4.320 0.009 0.000 0.219 130 A C 2.479 179.966 177.584 -0.161 0.000 1.176 130 A CA 2.109 54.083 52.037 -0.105 0.000 0.631 130 A CB -0.551 18.418 19.000 -0.052 0.000 0.814 130 A HN 0.489 nan 8.150 nan 0.000 0.446 131 S N -0.101 115.492 115.700 -0.179 0.000 2.371 131 S HA -0.094 4.382 4.470 0.009 0.000 0.224 131 S C 1.691 176.136 174.600 -0.258 0.000 1.029 131 S CA 1.226 59.315 58.200 -0.184 0.000 0.978 131 S CB -0.781 62.343 63.200 -0.126 0.000 0.833 131 S HN 0.287 nan 8.310 nan 0.000 0.466 132 V N 2.252 121.939 119.914 -0.379 0.000 2.720 132 V HA -0.135 3.991 4.120 0.009 0.000 0.256 132 V C 2.448 178.346 176.094 -0.326 0.000 1.082 132 V CA 1.739 63.811 62.300 -0.380 0.000 1.101 132 V CB -1.002 30.508 31.823 -0.522 0.000 0.693 132 V HN 0.461 nan 8.190 nan 0.000 0.479 133 S N -0.418 115.091 115.700 -0.318 0.000 2.371 133 S HA -0.157 4.319 4.470 0.009 0.000 0.224 133 S C 2.138 176.423 174.600 -0.526 0.000 1.029 133 S CA 1.738 59.680 58.200 -0.430 0.000 0.978 133 S CB -0.304 62.725 63.200 -0.284 0.000 0.833 133 S HN 0.646 nan 8.310 nan 0.000 0.466 134 T N 2.270 116.613 114.554 -0.352 0.000 2.746 134 T HA -0.063 4.293 4.350 0.009 0.000 0.267 134 T C 1.921 176.447 174.700 -0.289 0.000 1.039 134 T CA 1.191 63.106 62.100 -0.307 0.000 1.142 134 T CB -0.423 68.324 68.868 -0.202 0.000 0.866 134 T HN 0.155 nan 8.240 nan 0.000 0.444 135 V N 1.504 121.270 119.914 -0.247 0.000 2.407 135 V HA -0.088 4.037 4.120 0.009 0.000 0.248 135 V C 2.300 178.272 176.094 -0.205 0.000 1.055 135 V CA 1.394 63.581 62.300 -0.189 0.000 1.049 135 V CB -0.583 31.146 31.823 -0.158 0.000 0.662 135 V HN 0.479 nan 8.190 nan 0.000 0.455 136 L N 0.341 121.376 121.223 -0.312 0.000 2.492 136 L HA -0.014 4.331 4.340 0.009 0.000 0.223 136 L C 2.094 178.777 176.870 -0.312 0.000 1.132 136 L CA 1.524 56.182 54.840 -0.304 0.000 0.850 136 L CB -0.490 41.311 42.059 -0.430 0.000 0.966 136 L HN 0.586 nan 8.230 nan 0.000 0.454 137 T N -5.873 108.400 114.554 -0.467 0.000 3.040 137 T HA 0.019 4.374 4.350 0.009 0.000 0.266 137 T C 1.711 176.266 174.700 -0.242 0.000 1.005 137 T CA 0.395 62.154 62.100 -0.570 0.000 0.906 137 T CB 0.175 68.432 68.868 -1.018 0.000 1.082 137 T HN 0.229 nan 8.240 nan 0.000 0.531 138 S N 1.927 117.536 115.700 -0.153 0.000 2.469 138 S HA -0.003 4.473 4.470 0.009 0.000 0.238 138 S C 1.188 175.789 174.600 0.001 0.000 0.998 138 S CA 0.381 58.532 58.200 -0.082 0.000 0.957 138 S CB -0.559 62.590 63.200 -0.085 0.000 0.764 138 S HN 0.619 nan 8.310 nan 0.000 0.514 139 K N -0.195 120.240 120.400 0.059 0.000 2.861 139 K HA 0.310 4.635 4.320 0.009 0.000 0.210 139 K C -0.283 176.390 176.600 0.123 0.000 1.112 139 K CA -0.307 56.008 56.287 0.047 0.000 1.076 139 K CB 0.188 32.641 32.500 -0.078 0.000 0.853 139 K HN 0.171 nan 8.250 nan 0.000 0.463 140 Y N 1.755 122.031 120.300 -0.040 0.000 2.286 140 Y HA -0.040 4.515 4.550 0.009 0.000 0.293 140 Y C 0.969 176.897 175.900 0.047 0.000 1.124 140 Y CA 0.683 58.787 58.100 0.006 0.000 1.178 140 Y CB 0.341 38.800 38.460 -0.002 0.000 1.010 140 Y HN 0.181 nan 8.280 nan 0.000 0.536 141 R N 0.000 120.604 120.500 0.173 0.000 2.786 141 R HA 0.000 4.346 4.340 0.009 0.000 0.208 141 R CA 0.000 56.166 56.100 0.109 0.000 0.921 141 R CB 0.000 30.358 30.300 0.097 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535