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 1yeu_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 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.301 62.300 0.001 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 2.760 123.997 121.223 0.024 0.000 2.534 2 L HA 0.331 4.679 4.340 0.012 0.000 0.271 2 L C 0.672 177.555 176.870 0.022 0.000 1.178 2 L CA 0.506 55.368 54.840 0.036 0.000 0.907 2 L CB 0.825 42.922 42.059 0.064 0.000 1.164 2 L HN 0.853 nan 8.230 nan 0.000 0.482 3 S N 3.162 118.872 115.700 0.017 0.000 2.672 3 S HA 0.427 4.904 4.470 0.012 0.000 0.276 3 S C -1.899 172.705 174.600 0.007 0.000 1.207 3 S CA -1.411 56.794 58.200 0.009 0.000 1.002 3 S CB 1.676 64.879 63.200 0.005 0.000 0.998 3 S HN 0.340 nan 8.310 nan 0.000 0.542 4 P HA -0.063 nan 4.420 nan 0.000 0.216 4 P C 1.472 178.769 177.300 -0.004 0.000 1.150 4 P CA 1.951 65.050 63.100 -0.002 0.000 0.843 4 P CB -0.196 31.502 31.700 -0.003 0.000 0.787 5 A N -0.489 122.330 122.820 -0.003 0.000 1.930 5 A HA -0.189 4.138 4.320 0.012 0.000 0.217 5 A C 1.991 179.572 177.584 -0.006 0.000 1.175 5 A CA 1.774 53.808 52.037 -0.005 0.000 0.627 5 A CB -1.215 17.782 19.000 -0.004 0.000 0.815 5 A HN 0.085 nan 8.150 nan 0.000 0.443 6 D N 0.151 120.550 120.400 -0.001 0.000 2.084 6 D HA -0.136 4.512 4.640 0.012 0.000 0.194 6 D C 1.845 178.135 176.300 -0.016 0.000 0.990 6 D CA 1.392 55.394 54.000 0.003 0.000 0.826 6 D CB -0.347 40.467 40.800 0.023 0.000 0.971 6 D HN 0.439 nan 8.370 nan 0.000 0.453 7 K N 0.049 120.441 120.400 -0.014 0.000 2.127 7 K HA -0.123 4.204 4.320 0.012 0.000 0.208 7 K C 2.115 178.687 176.600 -0.047 0.000 1.047 7 K CA 1.305 57.571 56.287 -0.035 0.000 0.927 7 K CB -0.179 32.312 32.500 -0.015 0.000 0.716 7 K HN 0.107 nan 8.250 nan 0.000 0.450 8 T N 1.012 115.549 114.554 -0.027 0.000 2.851 8 T HA -0.039 4.319 4.350 0.012 0.000 0.262 8 T C 1.538 176.227 174.700 -0.019 0.000 1.043 8 T CA 0.886 62.974 62.100 -0.020 0.000 1.140 8 T CB -0.151 68.710 68.868 -0.011 0.000 0.872 8 T HN 0.188 nan 8.240 nan 0.000 0.446 9 N N 1.162 119.851 118.700 -0.019 0.000 2.104 9 N HA -0.069 4.679 4.740 0.012 0.000 0.190 9 N C 1.917 177.417 175.510 -0.017 0.000 1.024 9 N CA 0.754 53.798 53.050 -0.010 0.000 0.853 9 N CB -0.672 37.810 38.487 -0.008 0.000 1.008 9 N HN 0.185 nan 8.380 nan 0.000 0.424 10 V N 1.447 121.318 119.914 -0.073 0.000 2.427 10 V HA -0.171 3.956 4.120 0.012 0.000 0.248 10 V C 2.152 178.196 176.094 -0.084 0.000 1.051 10 V CA 1.428 63.635 62.300 -0.156 0.000 1.048 10 V CB -0.297 31.270 31.823 -0.427 0.000 0.666 10 V HN 0.298 nan 8.190 nan 0.000 0.456 11 K N 0.096 120.459 120.400 -0.063 0.000 2.097 11 K HA -0.097 4.230 4.320 0.012 0.000 0.205 11 K C 2.302 178.939 176.600 0.061 0.000 1.050 11 K CA 1.385 57.678 56.287 0.010 0.000 0.938 11 K CB -0.377 32.121 32.500 -0.005 0.000 0.718 11 K HN 0.475 nan 8.250 nan 0.000 0.442 12 A N 1.652 124.494 122.820 0.038 0.000 1.845 12 A HA -0.140 4.187 4.320 0.012 0.000 0.215 12 A C 2.415 180.042 177.584 0.072 0.000 1.195 12 A CA 1.958 54.022 52.037 0.044 0.000 0.616 12 A CB -0.941 18.076 19.000 0.029 0.000 0.832 12 A HN 0.323 nan 8.150 nan 0.000 0.443 13 A N -1.675 121.203 122.820 0.097 0.000 1.883 13 A HA -0.230 4.098 4.320 0.012 0.000 0.217 13 A C 2.183 179.865 177.584 0.164 0.000 1.186 13 A CA 1.489 53.608 52.037 0.136 0.000 0.624 13 A CB -1.003 18.101 19.000 0.174 0.000 0.822 13 A HN 0.836 nan 8.150 nan 0.000 0.444 14 W N 0.541 121.837 121.300 -0.007 0.000 2.402 14 W HA -0.101 4.567 4.660 0.013 0.000 0.286 14 W C 2.072 178.591 176.519 0.001 0.000 1.221 14 W CA 1.183 58.528 57.345 -0.000 0.000 1.257 14 W CB -0.211 29.220 29.460 -0.048 0.000 1.120 14 W HN 0.418 nan 8.180 nan 0.000 0.551 15 G N 0.514 109.355 108.800 0.069 0.000 2.471 15 G HA2 -0.227 3.741 3.960 0.012 0.000 0.219 15 G HA3 -0.227 3.741 3.960 0.012 0.000 0.219 15 G C 1.603 176.455 174.900 -0.079 0.000 1.125 15 G CA 0.497 45.591 45.100 -0.010 0.000 0.775 15 G HN 0.121 nan 8.290 nan 0.000 0.548 16 K N 0.182 120.544 120.400 -0.063 0.000 2.098 16 K HA 0.083 4.411 4.320 0.012 0.000 0.203 16 K C 2.582 179.105 176.600 -0.129 0.000 1.051 16 K CA 0.455 56.706 56.287 -0.060 0.000 0.957 16 K CB -0.540 31.965 32.500 0.008 0.000 0.738 16 K HN 0.199 nan 8.250 nan 0.000 0.447 17 V N 1.422 121.213 119.914 -0.204 0.000 2.277 17 V HA -0.293 3.834 4.120 0.012 0.000 0.253 17 V C 1.851 177.682 176.094 -0.438 0.000 1.067 17 V CA 2.033 64.143 62.300 -0.317 0.000 1.047 17 V CB -1.426 29.937 31.823 -0.766 0.000 0.649 17 V HN 0.647 nan 8.190 nan 0.000 0.447 18 G N -0.091 108.443 108.800 -0.443 0.000 2.629 18 G HA2 -0.353 3.614 3.960 0.012 0.000 0.335 18 G HA3 -0.353 3.614 3.960 0.012 0.000 0.335 18 G C 1.181 175.834 174.900 -0.411 0.000 1.347 18 G CA 1.069 45.949 45.100 -0.368 0.000 0.979 18 G HN 1.295 nan 8.290 nan 0.000 0.534 19 A N -1.502 121.081 122.820 -0.394 0.000 2.204 19 A HA -0.123 4.205 4.320 0.012 0.000 0.220 19 A C 1.880 179.226 177.584 -0.398 0.000 1.165 19 A CA 2.456 54.279 52.037 -0.357 0.000 0.671 19 A CB -0.646 18.162 19.000 -0.321 0.000 0.792 19 A HN 0.756 nan 8.150 nan 0.000 0.473 20 H N -0.907 117.880 119.070 -0.472 0.000 2.548 20 H HA 0.255 4.818 4.556 0.012 0.000 0.268 20 H C 2.377 177.206 175.328 -0.832 0.000 0.975 20 H CA 0.554 56.149 56.048 -0.755 0.000 1.195 20 H CB -0.625 28.393 29.762 -1.240 0.000 1.397 20 H HN 0.538 nan 8.280 nan 0.000 0.572 21 A N 1.135 123.646 122.820 -0.516 0.000 1.954 21 A HA -0.254 4.073 4.320 0.012 0.000 0.222 21 A C 2.813 180.315 177.584 -0.135 0.000 1.199 21 A CA 2.101 53.935 52.037 -0.338 0.000 0.657 21 A CB -1.298 17.571 19.000 -0.217 0.000 0.823 21 A HN 0.490 nan 8.150 nan 0.000 0.463 22 G N -0.909 107.819 108.800 -0.121 0.000 2.421 22 G HA2 -0.193 3.774 3.960 0.012 0.000 0.216 22 G HA3 -0.193 3.774 3.960 0.012 0.000 0.216 22 G C 1.417 176.298 174.900 -0.031 0.000 1.171 22 G CA 0.999 46.073 45.100 -0.043 0.000 0.775 22 G HN 0.696 nan 8.290 nan 0.000 0.543 23 E N -0.421 119.723 120.200 -0.093 0.000 2.106 23 E HA -0.115 4.242 4.350 0.012 0.000 0.192 23 E C 2.282 178.933 176.600 0.085 0.000 0.984 23 E CA 0.840 57.219 56.400 -0.035 0.000 0.806 23 E CB -0.189 29.452 29.700 -0.098 0.000 0.750 23 E HN 0.467 nan 8.360 nan 0.000 0.458 24 Y N 0.648 120.868 120.300 -0.134 0.000 2.163 24 Y HA -0.068 4.489 4.550 0.012 0.000 0.288 24 Y C 2.631 178.511 175.900 -0.034 0.000 1.136 24 Y CA 1.043 59.061 58.100 -0.137 0.000 1.147 24 Y CB -1.321 37.040 38.460 -0.166 0.000 0.987 24 Y HN 0.076 nan 8.280 nan 0.000 0.509 25 G N -0.224 108.669 108.800 0.155 0.000 2.476 25 G HA2 -0.258 3.709 3.960 0.012 0.000 0.218 25 G HA3 -0.258 3.709 3.960 0.012 0.000 0.218 25 G C 1.968 176.907 174.900 0.065 0.000 1.164 25 G CA 1.549 46.714 45.100 0.108 0.000 0.768 25 G HN 0.470 nan 8.290 nan 0.000 0.560 26 A N 0.391 123.254 122.820 0.070 0.000 1.898 26 A HA 0.024 4.351 4.320 0.012 0.000 0.216 26 A C 2.140 179.764 177.584 0.067 0.000 1.181 26 A CA 1.948 54.030 52.037 0.075 0.000 0.620 26 A CB -0.477 18.572 19.000 0.081 0.000 0.819 26 A HN 0.470 nan 8.150 nan 0.000 0.442 27 E N -0.122 120.123 120.200 0.075 0.000 2.070 27 E HA -0.203 4.155 4.350 0.012 0.000 0.197 27 E C 2.166 178.774 176.600 0.013 0.000 1.004 27 E CA 1.225 57.664 56.400 0.064 0.000 0.805 27 E CB -0.254 29.494 29.700 0.079 0.000 0.744 27 E HN 0.550 nan 8.360 nan 0.000 0.451 28 A N 0.711 123.532 122.820 0.003 0.000 1.972 28 A HA -0.149 4.178 4.320 0.012 0.000 0.219 28 A C 2.170 179.685 177.584 -0.114 0.000 1.169 28 A CA 1.033 53.047 52.037 -0.039 0.000 0.635 28 A CB -0.526 18.468 19.000 -0.009 0.000 0.810 28 A HN 0.283 nan 8.150 nan 0.000 0.446 29 L N -0.998 120.140 121.223 -0.142 0.000 2.056 29 L HA -0.180 4.168 4.340 0.012 0.000 0.207 29 L C 2.660 179.282 176.870 -0.413 0.000 1.078 29 L CA 1.799 56.412 54.840 -0.378 0.000 0.749 29 L CB -0.460 41.456 42.059 -0.239 0.000 0.901 29 L HN 0.633 nan 8.230 nan 0.000 0.433 30 E N 0.391 120.546 120.200 -0.076 0.000 2.110 30 E HA -0.231 4.127 4.350 0.012 0.000 0.193 30 E C 2.312 178.910 176.600 -0.002 0.000 0.988 30 E CA 1.031 57.470 56.400 0.064 0.000 0.804 30 E CB 0.120 29.885 29.700 0.108 0.000 0.745 30 E HN 0.331 nan 8.360 nan 0.000 0.458 31 R N 0.008 120.477 120.500 -0.052 0.000 2.066 31 R HA -0.100 4.247 4.340 0.012 0.000 0.232 31 R C 2.602 178.883 176.300 -0.032 0.000 1.131 31 R CA 1.749 57.820 56.100 -0.048 0.000 0.955 31 R CB -0.381 29.886 30.300 -0.055 0.000 0.851 31 R HN 0.333 nan 8.270 nan 0.000 0.432 32 M N 0.131 119.689 119.600 -0.071 0.000 2.080 32 M HA -0.204 4.283 4.480 0.012 0.000 0.260 32 M C 1.417 177.761 176.300 0.074 0.000 1.068 32 M CA 1.837 57.146 55.300 0.016 0.000 1.109 32 M CB -0.068 32.413 32.600 -0.198 0.000 1.342 32 M HN 0.031 nan 8.290 nan 0.000 0.405 33 F N 0.490 120.465 119.950 0.042 0.000 2.171 33 F HA -0.141 4.392 4.527 0.011 0.000 0.300 33 F C 2.132 177.933 175.800 0.001 0.000 1.090 33 F CA 1.207 59.215 58.000 0.014 0.000 1.293 33 F CB -1.015 37.963 39.000 -0.036 0.000 1.013 33 F HN 0.159 nan 8.300 nan 0.000 0.486 34 L N -1.565 119.743 121.223 0.142 0.000 2.131 34 L HA -0.120 4.227 4.340 0.012 0.000 0.206 34 L C 2.351 179.182 176.870 -0.065 0.000 1.087 34 L CA 0.906 55.763 54.840 0.027 0.000 0.767 34 L CB -0.470 41.576 42.059 -0.021 0.000 0.917 34 L HN 0.011 nan 8.230 nan 0.000 0.441 35 S N -0.931 114.674 115.700 -0.159 0.000 2.425 35 S HA 0.078 4.556 4.470 0.012 0.000 0.225 35 S C 0.174 174.365 174.600 -0.681 0.000 1.024 35 S CA 0.626 58.523 58.200 -0.504 0.000 0.951 35 S CB 0.134 62.853 63.200 -0.802 0.000 0.796 35 S HN 0.179 nan 8.310 nan 0.000 0.498 36 F N 0.752 120.744 119.950 0.071 0.000 2.769 36 F HA 0.392 4.926 4.527 0.013 0.000 0.358 36 F C -2.323 173.546 175.800 0.115 0.000 1.285 36 F CA -2.321 55.725 58.000 0.078 0.000 1.199 36 F CB 1.169 40.210 39.000 0.068 0.000 1.558 36 F HN -0.066 nan 8.300 nan 0.000 0.583 37 P HA -0.172 nan 4.420 nan 0.000 0.218 37 P C 1.747 179.157 177.300 0.183 0.000 1.146 37 P CA 1.640 64.842 63.100 0.170 0.000 0.813 37 P CB -0.178 31.578 31.700 0.093 0.000 0.778 38 T N -3.736 110.931 114.554 0.189 0.000 2.977 38 T HA -0.135 4.223 4.350 0.012 0.000 0.271 38 T C 1.605 176.442 174.700 0.229 0.000 1.105 38 T CA 1.771 63.969 62.100 0.163 0.000 1.116 38 T CB -1.713 67.238 68.868 0.139 0.000 0.878 38 T HN 0.251 nan 8.240 nan 0.000 0.509 39 T N 0.341 115.087 114.554 0.319 0.000 2.915 39 T HA 0.032 4.389 4.350 0.012 0.000 0.269 39 T C 1.789 176.825 174.700 0.559 0.000 1.071 39 T CA 0.598 62.969 62.100 0.453 0.000 1.132 39 T CB -0.440 68.671 68.868 0.404 0.000 0.878 39 T HN 0.431 nan 8.240 nan 0.000 0.479 40 K N 1.427 122.050 120.400 0.372 0.000 2.360 40 K HA -0.093 4.234 4.320 0.012 0.000 0.201 40 K C 2.563 179.250 176.600 0.145 0.000 1.046 40 K CA 1.613 57.994 56.287 0.157 0.000 0.940 40 K CB -0.564 31.923 32.500 -0.022 0.000 0.748 40 K HN 0.712 nan 8.250 nan 0.000 0.465 41 T N -1.982 112.625 114.554 0.089 0.000 3.007 41 T HA -0.146 4.211 4.350 0.012 0.000 0.270 41 T C 1.483 176.054 174.700 -0.215 0.000 1.107 41 T CA 0.858 62.897 62.100 -0.102 0.000 1.118 41 T CB -0.286 68.444 68.868 -0.231 0.000 0.889 41 T HN 0.215 nan 8.240 nan 0.000 0.506 42 Y N -0.081 120.237 120.300 0.030 0.000 2.482 42 Y HA 0.420 4.978 4.550 0.012 0.000 0.270 42 Y C 0.439 176.074 175.900 -0.442 0.000 1.152 42 Y CA -0.760 57.213 58.100 -0.211 0.000 1.292 42 Y CB 0.151 38.398 38.460 -0.356 0.000 1.070 42 Y HN 0.235 nan 8.280 nan 0.000 0.528 43 F N 0.285 120.218 119.950 -0.029 0.000 2.831 43 F HA 0.344 4.879 4.527 0.013 0.000 0.355 43 F C -1.737 173.976 175.800 -0.146 0.000 1.341 43 F CA -2.448 55.390 58.000 -0.270 0.000 1.201 43 F CB 0.394 39.015 39.000 -0.631 0.000 1.058 43 F HN -0.108 nan 8.300 nan 0.000 0.514 44 P HA -0.202 nan 4.420 nan 0.000 0.220 44 P C 1.055 178.481 177.300 0.210 0.000 1.148 44 P CA 1.635 64.824 63.100 0.149 0.000 0.803 44 P CB -0.153 31.613 31.700 0.110 0.000 0.782 45 H N -2.931 116.212 119.070 0.123 0.000 2.536 45 H HA 0.242 4.805 4.556 0.012 0.000 0.276 45 H C -0.197 175.326 175.328 0.326 0.000 1.019 45 H CA -0.733 55.422 56.048 0.178 0.000 1.159 45 H CB -0.958 28.902 29.762 0.163 0.000 1.373 45 H HN 0.016 nan 8.280 nan 0.000 0.584 46 F N 1.797 121.591 119.950 -0.259 0.000 2.450 46 F HA 0.229 4.763 4.527 0.011 0.000 0.332 46 F C 0.566 176.286 175.800 -0.133 0.000 1.093 46 F CA -1.754 56.112 58.000 -0.223 0.000 1.003 46 F CB 1.432 40.279 39.000 -0.255 0.000 1.151 46 F HN -0.001 nan 8.300 nan 0.000 0.474 47 D N 3.491 123.879 120.400 -0.020 0.000 2.371 47 D HA 0.118 4.766 4.640 0.012 0.000 0.256 47 D C 0.313 176.610 176.300 -0.006 0.000 1.193 47 D CA 0.372 54.358 54.000 -0.024 0.000 0.881 47 D CB 0.736 41.505 40.800 -0.053 0.000 1.143 47 D HN 0.538 nan 8.370 nan 0.000 0.473 48 L N 2.787 123.992 121.223 -0.030 0.000 2.857 48 L HA 0.074 4.421 4.340 0.012 0.000 0.249 48 L C 0.996 177.860 176.870 -0.009 0.000 1.172 48 L CA -0.299 54.496 54.840 -0.075 0.000 0.980 48 L CB 0.073 41.977 42.059 -0.258 0.000 1.299 48 L HN 0.267 nan 8.230 nan 0.000 0.535 49 S N -1.911 113.798 115.700 0.016 0.000 2.600 49 S HA 0.087 4.565 4.470 0.012 0.000 0.265 49 S C 0.097 174.769 174.600 0.119 0.000 1.325 49 S CA -0.502 57.729 58.200 0.053 0.000 1.002 49 S CB 0.707 63.928 63.200 0.036 0.000 0.921 49 S HN 0.198 nan 8.310 nan 0.000 0.554 50 H N 0.371 119.449 119.070 0.015 0.000 2.964 50 H HA 0.382 4.945 4.556 0.012 0.000 0.328 50 H C 1.565 176.904 175.328 0.017 0.000 1.030 50 H CA 1.081 57.142 56.048 0.023 0.000 1.445 50 H CB -0.076 29.696 29.762 0.016 0.000 1.449 50 H HN 1.072 nan 8.280 nan 0.000 0.581 51 G N 2.886 111.620 108.800 -0.109 0.000 2.268 51 G HA2 -0.312 3.655 3.960 0.012 0.000 0.240 51 G HA3 -0.312 3.655 3.960 0.012 0.000 0.240 51 G C 0.614 175.475 174.900 -0.065 0.000 1.010 51 G CA 0.539 45.512 45.100 -0.213 0.000 0.618 51 G HN 0.998 nan 8.290 nan 0.000 0.516 52 S N 0.803 116.496 115.700 -0.011 0.000 2.806 52 S HA 0.262 4.739 4.470 0.012 0.000 0.334 52 S C 1.904 176.493 174.600 -0.020 0.000 1.226 52 S CA 1.016 59.209 58.200 -0.012 0.000 1.017 52 S CB 0.599 63.806 63.200 0.012 0.000 0.712 52 S HN 1.873 nan 8.310 nan 0.000 0.491 53 A N 4.460 127.252 122.820 -0.047 0.000 1.929 53 A HA -0.055 4.272 4.320 0.012 0.000 0.216 53 A C 2.133 179.673 177.584 -0.075 0.000 1.176 53 A CA 1.586 53.593 52.037 -0.050 0.000 0.628 53 A CB -0.682 18.284 19.000 -0.057 0.000 0.816 53 A HN 0.932 nan 8.150 nan 0.000 0.444 54 Q N -0.513 119.187 119.800 -0.167 0.000 2.084 54 Q HA -0.109 4.238 4.340 0.012 0.000 0.202 54 Q C 2.090 178.018 176.000 -0.120 0.000 0.978 54 Q CA 1.771 57.365 55.803 -0.348 0.000 0.844 54 Q CB -0.324 27.914 28.738 -0.833 0.000 0.898 54 Q HN 0.475 nan 8.270 nan 0.000 0.426 55 V N 1.149 121.091 119.914 0.045 0.000 2.307 55 V HA -0.287 3.840 4.120 0.012 0.000 0.245 55 V C 2.007 178.217 176.094 0.194 0.000 1.045 55 V CA 1.825 64.273 62.300 0.247 0.000 1.024 55 V CB -0.504 31.464 31.823 0.241 0.000 0.651 55 V HN 0.338 nan 8.190 nan 0.000 0.449 56 K N 0.436 120.898 120.400 0.102 0.000 2.001 56 K HA -0.179 4.148 4.320 0.012 0.000 0.214 56 K C 2.308 178.963 176.600 0.092 0.000 1.050 56 K CA 1.773 58.106 56.287 0.078 0.000 0.934 56 K CB -1.019 31.502 32.500 0.034 0.000 0.718 56 K HN 0.528 nan 8.250 nan 0.000 0.443 57 G N 1.181 110.028 108.800 0.078 0.000 2.513 57 G HA2 -0.340 3.627 3.960 0.012 0.000 0.219 57 G HA3 -0.340 3.627 3.960 0.012 0.000 0.219 57 G C 1.388 176.394 174.900 0.177 0.000 1.160 57 G CA 1.624 46.780 45.100 0.093 0.000 0.767 57 G HN 0.383 nan 8.290 nan 0.000 0.571 58 H N 0.918 120.080 119.070 0.153 0.000 2.421 58 H HA 0.012 4.575 4.556 0.011 0.000 0.298 58 H C 2.675 178.112 175.328 0.182 0.000 1.087 58 H CA 1.533 57.731 56.048 0.251 0.000 1.330 58 H CB -0.583 29.460 29.762 0.468 0.000 1.388 58 H HN 0.248 nan 8.280 nan 0.000 0.526 59 G N 0.133 108.999 108.800 0.110 0.000 2.442 59 G HA2 -0.311 3.656 3.960 0.012 0.000 0.219 59 G HA3 -0.311 3.656 3.960 0.012 0.000 0.219 59 G C 1.741 176.653 174.900 0.020 0.000 1.141 59 G CA 0.824 45.949 45.100 0.042 0.000 0.763 59 G HN 0.420 nan 8.290 nan 0.000 0.554 60 K N 0.424 120.845 120.400 0.035 0.000 2.103 60 K HA -0.005 4.323 4.320 0.012 0.000 0.204 60 K C 2.493 179.112 176.600 0.032 0.000 1.052 60 K CA 0.927 57.235 56.287 0.035 0.000 0.945 60 K CB -0.090 32.431 32.500 0.036 0.000 0.722 60 K HN 0.218 nan 8.250 nan 0.000 0.443 61 K N 0.180 120.588 120.400 0.015 0.000 2.002 61 K HA -0.115 4.212 4.320 0.012 0.000 0.209 61 K C 2.032 178.624 176.600 -0.013 0.000 1.048 61 K CA 1.559 57.855 56.287 0.015 0.000 0.930 61 K CB -0.238 32.291 32.500 0.048 0.000 0.714 61 K HN -0.035 nan 8.250 nan 0.000 0.438 62 V N 1.716 121.572 119.914 -0.097 0.000 2.287 62 V HA -0.281 3.846 4.120 0.012 0.000 0.248 62 V C 2.455 178.581 176.094 0.053 0.000 1.053 62 V CA 2.128 64.401 62.300 -0.045 0.000 1.027 62 V CB -0.788 30.987 31.823 -0.080 0.000 0.646 62 V HN 0.393 nan 8.190 nan 0.000 0.447 63 A N -0.131 122.749 122.820 0.101 0.000 1.902 63 A HA -0.241 4.086 4.320 0.012 0.000 0.217 63 A C 1.962 179.693 177.584 0.246 0.000 1.181 63 A CA 1.999 54.177 52.037 0.236 0.000 0.623 63 A CB -0.659 18.458 19.000 0.194 0.000 0.818 63 A HN 0.536 nan 8.150 nan 0.000 0.443 64 D N 0.208 120.692 120.400 0.141 0.000 2.123 64 D HA -0.077 4.571 4.640 0.012 0.000 0.196 64 D C 2.186 178.541 176.300 0.091 0.000 0.992 64 D CA 1.633 55.705 54.000 0.119 0.000 0.833 64 D CB -0.420 40.425 40.800 0.074 0.000 0.954 64 D HN 0.429 nan 8.370 nan 0.000 0.455 65 A N 0.249 123.103 122.820 0.057 0.000 1.933 65 A HA -0.097 4.230 4.320 0.012 0.000 0.218 65 A C 2.316 179.893 177.584 -0.011 0.000 1.175 65 A CA 0.849 52.895 52.037 0.014 0.000 0.628 65 A CB -0.681 18.322 19.000 0.005 0.000 0.814 65 A HN 0.216 nan 8.150 nan 0.000 0.444 66 L N -0.901 120.317 121.223 -0.009 0.000 2.093 66 L HA -0.141 4.207 4.340 0.012 0.000 0.208 66 L C 2.764 179.526 176.870 -0.180 0.000 1.085 66 L CA 1.615 56.373 54.840 -0.136 0.000 0.755 66 L CB -0.929 40.955 42.059 -0.291 0.000 0.904 66 L HN 0.311 nan 8.230 nan 0.000 0.435 67 T N -0.410 114.183 114.554 0.066 0.000 2.665 67 T HA -0.236 4.121 4.350 0.012 0.000 0.268 67 T C 1.740 176.483 174.700 0.071 0.000 1.035 67 T CA 1.962 64.181 62.100 0.198 0.000 1.151 67 T CB -0.364 68.716 68.868 0.354 0.000 0.862 67 T HN 0.268 nan 8.240 nan 0.000 0.438 68 N N 1.159 119.879 118.700 0.033 0.000 2.289 68 N HA 0.004 4.752 4.740 0.012 0.000 0.184 68 N C 1.792 177.293 175.510 -0.015 0.000 1.016 68 N CA 1.251 54.284 53.050 -0.029 0.000 0.872 68 N CB -0.386 38.027 38.487 -0.124 0.000 0.973 68 N HN 0.393 nan 8.380 nan 0.000 0.433 69 A N -0.298 122.524 122.820 0.003 0.000 1.929 69 A HA -0.003 4.324 4.320 0.012 0.000 0.216 69 A C 2.384 180.070 177.584 0.171 0.000 1.176 69 A CA 1.216 53.302 52.037 0.082 0.000 0.628 69 A CB -0.682 18.353 19.000 0.058 0.000 0.816 69 A HN 0.145 nan 8.150 nan 0.000 0.444 70 V N 0.021 119.959 119.914 0.040 0.000 2.261 70 V HA -0.262 3.865 4.120 0.012 0.000 0.246 70 V C 3.071 179.182 176.094 0.028 0.000 1.047 70 V CA 1.964 64.202 62.300 -0.104 0.000 1.015 70 V CB -1.254 30.402 31.823 -0.278 0.000 0.642 70 V HN 0.596 nan 8.190 nan 0.000 0.446 71 A N -0.771 122.120 122.820 0.118 0.000 1.978 71 A HA -0.235 4.092 4.320 0.012 0.000 0.220 71 A C 1.644 179.312 177.584 0.139 0.000 1.170 71 A CA 2.017 54.156 52.037 0.170 0.000 0.636 71 A CB -0.612 18.567 19.000 0.299 0.000 0.810 71 A HN 0.747 nan 8.150 nan 0.000 0.448 72 H N -1.942 117.140 119.070 0.020 0.000 2.472 72 H HA 0.317 4.879 4.556 0.011 0.000 0.287 72 H C 1.256 176.604 175.328 0.034 0.000 1.112 72 H CA -0.015 56.046 56.048 0.022 0.000 1.021 72 H CB 0.052 29.825 29.762 0.019 0.000 1.635 72 H HN 0.134 nan 8.280 nan 0.000 0.559 73 V N 0.263 120.251 119.914 0.122 0.000 2.370 73 V HA -0.278 3.849 4.120 0.012 0.000 0.252 73 V C 1.483 177.624 176.094 0.079 0.000 1.068 73 V CA 2.270 64.644 62.300 0.122 0.000 1.061 73 V CB 0.074 31.944 31.823 0.077 0.000 0.656 73 V HN 0.509 nan 8.190 nan 0.000 0.455 74 D N 0.190 120.613 120.400 0.039 0.000 2.312 74 D HA -0.035 4.612 4.640 0.012 0.000 0.211 74 D C 0.671 176.987 176.300 0.026 0.000 0.964 74 D CA 1.359 55.372 54.000 0.021 0.000 0.877 74 D CB -0.034 40.764 40.800 -0.004 0.000 0.924 74 D HN 0.836 nan 8.370 nan 0.000 0.515 75 D N -0.384 120.044 120.400 0.047 0.000 2.968 75 D HA 0.021 4.668 4.640 0.012 0.000 0.301 75 D C 1.030 177.370 176.300 0.067 0.000 1.226 75 D CA -0.196 53.832 54.000 0.047 0.000 0.746 75 D CB -0.251 40.571 40.800 0.037 0.000 1.278 75 D HN -0.074 nan 8.370 nan 0.000 0.544 76 M N 0.021 119.650 119.600 0.047 0.000 2.117 76 M HA -0.030 4.457 4.480 0.012 0.000 0.262 76 M C -0.868 175.428 176.300 -0.008 0.000 1.065 76 M CA 1.731 57.046 55.300 0.024 0.000 1.114 76 M CB -1.264 31.327 32.600 -0.014 0.000 1.361 76 M HN 0.147 nan 8.290 nan 0.000 0.408 77 P HA -0.130 nan 4.420 nan 0.000 0.215 77 P C 0.623 177.919 177.300 -0.005 0.000 1.153 77 P CA 1.510 64.596 63.100 -0.022 0.000 0.853 77 P CB -0.260 31.430 31.700 -0.018 0.000 0.788 78 N N -0.740 117.968 118.700 0.014 0.000 2.080 78 N HA -0.102 4.645 4.740 0.012 0.000 0.189 78 N C 1.780 177.303 175.510 0.021 0.000 1.036 78 N CA 1.066 54.131 53.050 0.024 0.000 0.846 78 N CB -0.467 38.044 38.487 0.039 0.000 1.015 78 N HN 0.009 nan 8.380 nan 0.000 0.423 79 A N 0.433 123.270 122.820 0.029 0.000 2.067 79 A HA 0.007 4.334 4.320 0.012 0.000 0.219 79 A C 1.698 179.246 177.584 -0.060 0.000 1.158 79 A CA 0.942 52.962 52.037 -0.030 0.000 0.661 79 A CB -0.216 18.738 19.000 -0.077 0.000 0.801 79 A HN 0.231 nan 8.150 nan 0.000 0.452 80 L N -0.609 120.589 121.223 -0.042 0.000 2.728 80 L HA 0.071 4.419 4.340 0.012 0.000 0.238 80 L C 2.313 179.166 176.870 -0.028 0.000 1.143 80 L CA 0.569 55.379 54.840 -0.051 0.000 0.937 80 L CB 0.106 42.117 42.059 -0.080 0.000 1.225 80 L HN 0.479 nan 8.230 nan 0.000 0.507 81 S N 1.151 116.844 115.700 -0.012 0.000 2.374 81 S HA -0.280 4.198 4.470 0.012 0.000 0.227 81 S C 2.144 176.760 174.600 0.025 0.000 1.037 81 S CA 1.777 59.980 58.200 0.006 0.000 1.024 81 S CB 0.076 63.285 63.200 0.014 0.000 0.861 81 S HN 0.485 nan 8.310 nan 0.000 0.456 82 A N 0.861 123.698 122.820 0.028 0.000 1.969 82 A HA 0.187 4.514 4.320 0.012 0.000 0.218 82 A C 2.241 179.871 177.584 0.077 0.000 1.169 82 A CA 1.279 53.346 52.037 0.050 0.000 0.635 82 A CB -0.599 18.427 19.000 0.044 0.000 0.810 82 A HN 0.597 nan 8.150 nan 0.000 0.445 83 L N -1.183 120.083 121.223 0.072 0.000 2.270 83 L HA -0.031 4.316 4.340 0.012 0.000 0.210 83 L C 2.747 179.712 176.870 0.159 0.000 1.104 83 L CA 0.998 55.923 54.840 0.142 0.000 0.804 83 L CB -0.217 41.887 42.059 0.075 0.000 0.937 83 L HN 0.437 nan 8.230 nan 0.000 0.450 84 S N -0.046 115.679 115.700 0.042 0.000 2.368 84 S HA -0.189 4.288 4.470 0.012 0.000 0.224 84 S C 1.573 176.189 174.600 0.026 0.000 1.029 84 S CA 1.519 59.716 58.200 -0.005 0.000 0.988 84 S CB -0.083 63.088 63.200 -0.049 0.000 0.838 84 S HN 0.378 nan 8.310 nan 0.000 0.462 85 D N 0.932 121.377 120.400 0.075 0.000 2.117 85 D HA -0.056 4.592 4.640 0.012 0.000 0.197 85 D C 1.864 178.244 176.300 0.133 0.000 0.987 85 D CA 0.798 54.881 54.000 0.138 0.000 0.829 85 D CB -0.453 40.444 40.800 0.161 0.000 0.961 85 D HN 0.328 nan 8.370 nan 0.000 0.460 86 L N 0.098 121.399 121.223 0.131 0.000 2.017 86 L HA -0.174 4.173 4.340 0.012 0.000 0.208 86 L C 1.783 178.675 176.870 0.036 0.000 1.073 86 L CA 2.003 56.898 54.840 0.091 0.000 0.745 86 L CB -0.557 41.558 42.059 0.093 0.000 0.894 86 L HN 0.087 nan 8.230 nan 0.000 0.432 87 H N -1.193 117.907 119.070 0.050 0.000 2.448 87 H HA 0.240 4.802 4.556 0.010 0.000 0.292 87 H C 2.001 177.368 175.328 0.065 0.000 1.035 87 H CA 1.126 57.218 56.048 0.074 0.000 1.349 87 H CB -0.080 29.775 29.762 0.155 0.000 1.425 87 H HN 0.473 nan 8.280 nan 0.000 0.539 88 A N -0.618 122.252 122.820 0.083 0.000 2.044 88 A HA 0.016 4.343 4.320 0.012 0.000 0.213 88 A C 1.280 178.811 177.584 -0.088 0.000 1.169 88 A CA 0.749 52.772 52.037 -0.024 0.000 0.724 88 A CB 0.168 18.989 19.000 -0.299 0.000 0.840 88 A HN 0.347 nan 8.150 nan 0.000 0.463 89 H N -1.280 117.857 119.070 0.110 0.000 2.521 89 H HA 0.168 4.730 4.556 0.010 0.000 0.267 89 H C 1.811 177.166 175.328 0.046 0.000 0.963 89 H CA 1.284 57.367 56.048 0.059 0.000 1.175 89 H CB 0.075 29.859 29.762 0.036 0.000 1.450 89 H HN 0.513 nan 8.280 nan 0.000 0.472 90 K N 1.140 121.634 120.400 0.156 0.000 2.063 90 K HA 0.063 4.390 4.320 0.012 0.000 0.204 90 K C 1.869 178.500 176.600 0.052 0.000 1.039 90 K CA 0.486 56.821 56.287 0.079 0.000 0.957 90 K CB 0.085 32.613 32.500 0.047 0.000 0.764 90 K HN 0.040 nan 8.250 nan 0.000 0.447 91 L N 0.987 122.224 121.223 0.022 0.000 2.240 91 L HA 0.061 4.408 4.340 0.012 0.000 0.211 91 L C 0.214 177.162 176.870 0.129 0.000 1.106 91 L CA 0.339 55.188 54.840 0.014 0.000 0.793 91 L CB -0.311 41.676 42.059 -0.121 0.000 0.927 91 L HN 0.254 nan 8.230 nan 0.000 0.446 92 R N 0.310 120.924 120.500 0.190 0.000 3.059 92 R HA -0.134 4.213 4.340 0.012 0.000 0.251 92 R C -0.866 175.676 176.300 0.402 0.000 0.886 92 R CA -0.164 56.176 56.100 0.401 0.000 0.634 92 R CB -2.057 28.449 30.300 0.344 0.000 1.282 92 R HN 0.060 nan 8.270 nan 0.000 0.487 93 V N 1.904 121.876 119.914 0.096 0.000 2.406 93 V HA 0.054 4.181 4.120 0.012 0.000 0.272 93 V C 1.065 176.898 176.094 -0.435 0.000 1.043 93 V CA -0.444 61.708 62.300 -0.246 0.000 0.915 93 V CB 1.467 33.071 31.823 -0.364 0.000 0.988 93 V HN 0.334 nan 8.190 nan 0.000 0.466 94 D N 6.940 127.145 120.400 -0.326 0.000 2.487 94 D HA 0.029 4.677 4.640 0.012 0.000 0.243 94 D C -1.456 174.691 176.300 -0.255 0.000 1.154 94 D CA -1.101 52.634 54.000 -0.442 0.000 0.876 94 D CB 1.888 42.670 40.800 -0.031 0.000 1.161 94 D HN 0.252 nan 8.370 nan 0.000 0.478 95 P HA -0.208 nan 4.420 nan 0.000 0.218 95 P C 1.652 178.983 177.300 0.052 0.000 1.152 95 P CA 0.666 63.744 63.100 -0.037 0.000 0.857 95 P CB 0.234 31.872 31.700 -0.103 0.000 0.787 96 V N -0.378 119.528 119.914 -0.013 0.000 2.317 96 V HA -0.331 3.796 4.120 0.012 0.000 0.251 96 V C 1.811 177.870 176.094 -0.058 0.000 1.065 96 V CA 2.445 64.730 62.300 -0.026 0.000 1.049 96 V CB -1.571 30.240 31.823 -0.019 0.000 0.651 96 V HN 0.218 nan 8.190 nan 0.000 0.450 97 N N -0.625 118.025 118.700 -0.084 0.000 2.381 97 N HA -0.070 4.677 4.740 0.012 0.000 0.182 97 N C 1.553 176.908 175.510 -0.259 0.000 1.025 97 N CA 1.020 53.955 53.050 -0.192 0.000 0.888 97 N CB -0.281 38.038 38.487 -0.280 0.000 0.965 97 N HN 0.465 nan 8.380 nan 0.000 0.438 98 F N 1.289 121.147 119.950 -0.154 0.000 2.186 98 F HA -0.038 4.495 4.527 0.011 0.000 0.299 98 F C 1.986 177.715 175.800 -0.117 0.000 1.090 98 F CA 0.985 58.902 58.000 -0.138 0.000 1.307 98 F CB -0.068 38.839 39.000 -0.156 0.000 1.019 98 F HN -0.064 nan 8.300 nan 0.000 0.489 99 K N 0.179 120.593 120.400 0.024 0.000 2.148 99 K HA -0.085 4.242 4.320 0.012 0.000 0.204 99 K C 1.916 178.467 176.600 -0.082 0.000 1.050 99 K CA 1.016 57.289 56.287 -0.023 0.000 0.942 99 K CB -0.260 32.210 32.500 -0.051 0.000 0.724 99 K HN 0.288 nan 8.250 nan 0.000 0.446 100 L N 0.254 121.359 121.223 -0.197 0.000 2.072 100 L HA -0.120 4.228 4.340 0.012 0.000 0.205 100 L C 2.291 179.091 176.870 -0.117 0.000 1.079 100 L CA 0.466 55.097 54.840 -0.348 0.000 0.752 100 L CB -0.376 41.326 42.059 -0.596 0.000 0.906 100 L HN 0.148 nan 8.230 nan 0.000 0.436 101 L N -0.639 120.516 121.223 -0.113 0.000 2.109 101 L HA -0.092 4.255 4.340 0.012 0.000 0.207 101 L C 2.565 179.429 176.870 -0.010 0.000 1.086 101 L CA 1.585 56.378 54.840 -0.078 0.000 0.760 101 L CB -0.468 41.506 42.059 -0.143 0.000 0.910 101 L HN 0.048 nan 8.230 nan 0.000 0.437 102 S N -1.020 114.691 115.700 0.018 0.000 2.359 102 S HA -0.303 4.174 4.470 0.012 0.000 0.224 102 S C 1.958 176.621 174.600 0.106 0.000 1.035 102 S CA 1.590 59.827 58.200 0.063 0.000 1.018 102 S CB -0.653 62.588 63.200 0.068 0.000 0.876 102 S HN 0.769 nan 8.310 nan 0.000 0.448 103 H N 0.585 119.673 119.070 0.031 0.000 2.319 103 H HA -0.106 4.457 4.556 0.012 0.000 0.297 103 H C 2.107 177.477 175.328 0.071 0.000 1.097 103 H CA 1.848 57.935 56.048 0.066 0.000 1.285 103 H CB -0.805 28.994 29.762 0.062 0.000 1.368 103 H HN 0.387 nan 8.280 nan 0.000 0.495 104 C N -0.090 119.175 119.300 -0.058 0.000 2.432 104 C HA -0.029 4.438 4.460 0.012 0.000 0.280 104 C C 2.752 177.675 174.990 -0.112 0.000 1.353 104 C CA 0.430 59.372 59.018 -0.127 0.000 1.766 104 C CB -1.093 26.646 27.740 -0.003 0.000 1.924 104 C HN 0.541 nan 8.230 nan 0.000 0.509 105 L N 0.462 121.662 121.223 -0.038 0.000 2.072 105 L HA 0.015 4.362 4.340 0.012 0.000 0.205 105 L C 2.312 179.178 176.870 -0.007 0.000 1.079 105 L CA 1.640 56.489 54.840 0.015 0.000 0.752 105 L CB -1.180 40.929 42.059 0.083 0.000 0.906 105 L HN 0.302 nan 8.230 nan 0.000 0.436 106 L N -1.762 119.456 121.223 -0.007 0.000 2.079 106 L HA -0.232 4.116 4.340 0.012 0.000 0.210 106 L C 2.437 179.158 176.870 -0.247 0.000 1.081 106 L CA 0.776 55.604 54.840 -0.020 0.000 0.752 106 L CB -0.564 41.548 42.059 0.089 0.000 0.896 106 L HN 0.066 nan 8.230 nan 0.000 0.433 107 V N -0.677 119.060 119.914 -0.294 0.000 2.427 107 V HA -0.259 3.868 4.120 0.012 0.000 0.248 107 V C 2.498 178.403 176.094 -0.314 0.000 1.051 107 V CA 2.215 64.308 62.300 -0.345 0.000 1.048 107 V CB -0.496 31.119 31.823 -0.347 0.000 0.666 107 V HN 0.492 nan 8.190 nan 0.000 0.456 108 T N 0.339 114.757 114.554 -0.227 0.000 2.701 108 T HA -0.075 4.282 4.350 0.012 0.000 0.263 108 T C 1.889 176.431 174.700 -0.263 0.000 1.040 108 T CA 1.435 63.425 62.100 -0.183 0.000 1.147 108 T CB -0.250 68.547 68.868 -0.118 0.000 0.865 108 T HN 0.282 nan 8.240 nan 0.000 0.426 109 L N 0.962 122.037 121.223 -0.247 0.000 2.012 109 L HA -0.118 4.229 4.340 0.012 0.000 0.210 109 L C 3.113 179.757 176.870 -0.376 0.000 1.073 109 L CA 1.354 56.059 54.840 -0.226 0.000 0.748 109 L CB -0.810 41.252 42.059 0.005 0.000 0.891 109 L HN 0.242 nan 8.230 nan 0.000 0.431 110 A N 0.131 122.490 122.820 -0.768 0.000 1.917 110 A HA -0.230 4.098 4.320 0.012 0.000 0.219 110 A C 2.457 179.718 177.584 -0.538 0.000 1.182 110 A CA 2.037 53.388 52.037 -1.144 0.000 0.633 110 A CB -0.732 17.363 19.000 -1.509 0.000 0.819 110 A HN 0.441 nan 8.150 nan 0.000 0.448 111 A N -2.427 120.131 122.820 -0.435 0.000 2.067 111 A HA -0.054 4.273 4.320 0.012 0.000 0.217 111 A C 1.924 179.250 177.584 -0.431 0.000 1.156 111 A CA 1.251 53.058 52.037 -0.385 0.000 0.683 111 A CB -0.561 18.209 19.000 -0.383 0.000 0.808 111 A HN 0.679 nan 8.150 nan 0.000 0.455 112 H N -1.597 117.267 119.070 -0.343 0.000 2.654 112 H HA 0.330 4.894 4.556 0.013 0.000 0.264 112 H C -0.207 175.035 175.328 -0.145 0.000 0.954 112 H CA 0.456 56.324 56.048 -0.300 0.000 1.199 112 H CB 0.501 29.875 29.762 -0.647 0.000 1.446 112 H HN 0.298 nan 8.280 nan 0.000 0.516 113 L N 2.031 123.236 121.223 -0.030 0.000 2.678 113 L HA 0.216 4.564 4.340 0.012 0.000 0.250 113 L C -1.854 175.044 176.870 0.046 0.000 1.455 113 L CA -1.405 53.461 54.840 0.044 0.000 0.823 113 L CB 1.624 43.738 42.059 0.091 0.000 1.107 113 L HN -0.101 nan 8.230 nan 0.000 0.514 114 P HA -0.240 nan 4.420 nan 0.000 0.216 114 P C 1.583 178.932 177.300 0.082 0.000 1.157 114 P CA 1.643 64.761 63.100 0.031 0.000 0.880 114 P CB 0.400 32.102 31.700 0.003 0.000 0.791 115 A N -0.473 122.388 122.820 0.067 0.000 1.930 115 A HA -0.167 4.160 4.320 0.012 0.000 0.217 115 A C 2.051 179.686 177.584 0.085 0.000 1.175 115 A CA 1.597 53.674 52.037 0.067 0.000 0.627 115 A CB -1.023 18.006 19.000 0.049 0.000 0.815 115 A HN 0.114 nan 8.150 nan 0.000 0.443 116 E N -1.416 118.848 120.200 0.106 0.000 2.371 116 E HA 0.093 4.450 4.350 0.012 0.000 0.194 116 E C 0.281 176.970 176.600 0.148 0.000 1.012 116 E CA 0.012 56.479 56.400 0.112 0.000 0.860 116 E CB -0.158 29.609 29.700 0.111 0.000 0.811 116 E HN 0.559 nan 8.360 nan 0.000 0.502 117 F N 2.441 122.404 119.950 0.020 0.000 2.659 117 F HA 0.105 4.639 4.527 0.012 0.000 0.360 117 F C 0.328 176.152 175.800 0.040 0.000 1.218 117 F CA -0.415 57.595 58.000 0.016 0.000 1.317 117 F CB -0.479 38.505 39.000 -0.027 0.000 1.697 117 F HN -0.193 nan 8.300 nan 0.000 0.637 118 T N 0.737 115.248 114.554 -0.072 0.000 2.816 118 T HA 0.285 4.642 4.350 0.012 0.000 0.282 118 T C -1.610 172.992 174.700 -0.163 0.000 0.993 118 T CA -1.657 60.404 62.100 -0.065 0.000 0.994 118 T CB 1.212 70.065 68.868 -0.024 0.000 1.025 118 T HN 0.077 nan 8.240 nan 0.000 0.529 119 P HA -0.061 nan 4.420 nan 0.000 0.216 119 P C 1.658 178.899 177.300 -0.098 0.000 1.153 119 P CA 1.606 64.654 63.100 -0.086 0.000 0.858 119 P CB -0.349 31.323 31.700 -0.047 0.000 0.789 120 A N -0.773 122.004 122.820 -0.071 0.000 1.898 120 A HA -0.131 4.197 4.320 0.012 0.000 0.216 120 A C 2.332 179.884 177.584 -0.054 0.000 1.181 120 A CA 1.679 53.683 52.037 -0.054 0.000 0.620 120 A CB -1.615 17.364 19.000 -0.034 0.000 0.819 120 A HN 0.041 nan 8.150 nan 0.000 0.442 121 V N -0.538 119.332 119.914 -0.073 0.000 2.427 121 V HA -0.267 3.861 4.120 0.012 0.000 0.248 121 V C 2.365 178.403 176.094 -0.094 0.000 1.051 121 V CA 2.184 64.444 62.300 -0.065 0.000 1.048 121 V CB -1.048 30.744 31.823 -0.051 0.000 0.666 121 V HN 0.852 nan 8.190 nan 0.000 0.456 122 H N 0.307 119.133 119.070 -0.408 0.000 2.319 122 H HA -0.191 4.372 4.556 0.012 0.000 0.299 122 H C 2.280 177.506 175.328 -0.170 0.000 1.092 122 H CA 1.523 57.264 56.048 -0.512 0.000 1.302 122 H CB 0.068 29.409 29.762 -0.702 0.000 1.373 122 H HN 0.410 nan 8.280 nan 0.000 0.497 123 A N 0.162 122.974 122.820 -0.013 0.000 1.883 123 A HA -0.201 4.126 4.320 0.012 0.000 0.217 123 A C 2.599 180.204 177.584 0.037 0.000 1.186 123 A CA 1.930 53.949 52.037 -0.031 0.000 0.624 123 A CB -0.929 18.030 19.000 -0.068 0.000 0.822 123 A HN 0.511 nan 8.150 nan 0.000 0.444 124 S N -0.209 115.510 115.700 0.032 0.000 2.353 124 S HA -0.121 4.356 4.470 0.012 0.000 0.222 124 S C 1.849 176.518 174.600 0.114 0.000 1.035 124 S CA 1.525 59.757 58.200 0.054 0.000 1.025 124 S CB -0.507 62.706 63.200 0.022 0.000 0.902 124 S HN 0.485 nan 8.310 nan 0.000 0.440 125 L N 0.982 122.282 121.223 0.128 0.000 2.131 125 L HA -0.187 4.160 4.340 0.012 0.000 0.210 125 L C 2.303 179.319 176.870 0.243 0.000 1.092 125 L CA 1.424 56.388 54.840 0.206 0.000 0.759 125 L CB -0.468 41.719 42.059 0.215 0.000 0.903 125 L HN 0.326 nan 8.230 nan 0.000 0.435 126 D N -0.118 120.408 120.400 0.210 0.000 2.117 126 D HA -0.190 4.457 4.640 0.012 0.000 0.198 126 D C 2.169 178.540 176.300 0.118 0.000 0.982 126 D CA 1.222 55.331 54.000 0.182 0.000 0.828 126 D CB 0.201 41.108 40.800 0.178 0.000 0.967 126 D HN 0.075 nan 8.370 nan 0.000 0.464 127 K N -0.893 119.570 120.400 0.105 0.000 2.148 127 K HA -0.096 4.232 4.320 0.012 0.000 0.204 127 K C 1.861 178.514 176.600 0.088 0.000 1.050 127 K CA 0.740 57.071 56.287 0.073 0.000 0.942 127 K CB -0.224 32.315 32.500 0.064 0.000 0.724 127 K HN 0.192 nan 8.250 nan 0.000 0.446 128 F N 1.495 121.442 119.950 -0.007 0.000 2.084 128 F HA -0.126 4.408 4.527 0.011 0.000 0.296 128 F C 1.622 177.397 175.800 -0.042 0.000 1.111 128 F CA 1.311 59.292 58.000 -0.032 0.000 1.224 128 F CB -0.203 38.773 39.000 -0.040 0.000 0.991 128 F HN -0.131 nan 8.300 nan 0.000 0.471 129 L N -0.045 121.113 121.223 -0.108 0.000 2.131 129 L HA -0.169 4.178 4.340 0.012 0.000 0.210 129 L C 2.703 179.465 176.870 -0.179 0.000 1.092 129 L CA 1.035 55.756 54.840 -0.199 0.000 0.759 129 L CB -1.074 40.986 42.059 0.001 0.000 0.903 129 L HN 0.281 nan 8.230 nan 0.000 0.435 130 A N -0.693 122.064 122.820 -0.105 0.000 1.968 130 A HA -0.129 4.198 4.320 0.012 0.000 0.217 130 A C 2.480 179.971 177.584 -0.155 0.000 1.169 130 A CA 1.717 53.696 52.037 -0.096 0.000 0.638 130 A CB -0.380 18.594 19.000 -0.043 0.000 0.812 130 A HN 0.382 nan 8.150 nan 0.000 0.446 131 S N -0.140 115.448 115.700 -0.187 0.000 2.368 131 S HA -0.105 4.372 4.470 0.012 0.000 0.224 131 S C 1.841 176.276 174.600 -0.275 0.000 1.029 131 S CA 1.294 59.376 58.200 -0.198 0.000 0.988 131 S CB -0.497 62.608 63.200 -0.159 0.000 0.838 131 S HN 0.323 nan 8.310 nan 0.000 0.462 132 V N 2.179 121.848 119.914 -0.409 0.000 2.332 132 V HA -0.184 3.943 4.120 0.012 0.000 0.248 132 V C 2.476 178.370 176.094 -0.334 0.000 1.055 132 V CA 1.985 64.046 62.300 -0.399 0.000 1.038 132 V CB -1.020 30.507 31.823 -0.495 0.000 0.651 132 V HN 0.444 nan 8.190 nan 0.000 0.450 133 S N -0.280 115.236 115.700 -0.307 0.000 2.368 133 S HA -0.215 4.262 4.470 0.012 0.000 0.225 133 S C 2.082 176.404 174.600 -0.463 0.000 1.030 133 S CA 1.959 59.912 58.200 -0.412 0.000 0.999 133 S CB -0.508 62.556 63.200 -0.227 0.000 0.844 133 S HN 0.690 nan 8.310 nan 0.000 0.459 134 T N 2.297 116.672 114.554 -0.298 0.000 2.684 134 T HA -0.084 4.274 4.350 0.012 0.000 0.267 134 T C 1.942 176.494 174.700 -0.246 0.000 1.036 134 T CA 1.429 63.386 62.100 -0.238 0.000 1.148 134 T CB -0.496 68.276 68.868 -0.159 0.000 0.863 134 T HN 0.214 nan 8.240 nan 0.000 0.436 135 V N 1.405 121.177 119.914 -0.237 0.000 2.490 135 V HA -0.051 4.076 4.120 0.012 0.000 0.250 135 V C 2.348 178.297 176.094 -0.242 0.000 1.061 135 V CA 1.290 63.469 62.300 -0.201 0.000 1.064 135 V CB -0.637 31.082 31.823 -0.173 0.000 0.670 135 V HN 0.461 nan 8.190 nan 0.000 0.461 136 L N 0.551 121.556 121.223 -0.364 0.000 2.478 136 L HA -0.027 4.320 4.340 0.012 0.000 0.223 136 L C 2.181 178.775 176.870 -0.460 0.000 1.140 136 L CA 1.601 56.188 54.840 -0.421 0.000 0.842 136 L CB -0.510 41.209 42.059 -0.566 0.000 0.953 136 L HN 0.594 nan 8.230 nan 0.000 0.452 137 T N -5.076 109.188 114.554 -0.483 0.000 3.044 137 T HA 0.073 4.431 4.350 0.012 0.000 0.260 137 T C 0.802 175.408 174.700 -0.157 0.000 1.019 137 T CA -0.145 61.747 62.100 -0.346 0.000 0.921 137 T CB 0.012 68.614 68.868 -0.442 0.000 1.053 137 T HN 0.176 nan 8.240 nan 0.000 0.533 138 S N 1.498 117.104 115.700 -0.157 0.000 2.414 138 S HA 0.537 5.014 4.470 0.012 0.000 0.290 138 S C 0.289 174.842 174.600 -0.079 0.000 1.160 138 S CA -0.619 57.526 58.200 -0.091 0.000 1.069 138 S CB 0.516 63.665 63.200 -0.086 0.000 1.012 138 S HN 0.569 nan 8.310 nan 0.000 0.510 139 K N 0.237 120.613 120.400 -0.040 0.000 3.483 139 K HA -0.139 4.189 4.320 0.012 0.000 0.256 139 K C -0.385 176.196 176.600 -0.031 0.000 0.848 139 K CA 0.063 56.324 56.287 -0.042 0.000 1.124 139 K CB -1.194 31.180 32.500 -0.209 0.000 1.303 139 K HN 0.619 nan 8.250 nan 0.000 0.683 140 Y N 3.679 123.906 120.300 -0.122 0.000 2.712 140 Y HA 0.083 4.640 4.550 0.011 0.000 0.333 140 Y C 0.325 176.222 175.900 -0.004 0.000 1.225 140 Y CA 0.905 58.965 58.100 -0.066 0.000 1.499 140 Y CB 0.395 38.822 38.460 -0.055 0.000 1.288 140 Y HN 0.040 nan 8.280 nan 0.000 0.575 141 R N 0.000 119.986 120.500 -0.856 0.000 2.786 141 R HA 0.000 4.347 4.340 0.012 0.000 0.208 141 R CA 0.000 55.751 56.100 -0.582 0.000 0.921 141 R CB 0.000 30.172 30.300 -0.213 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535