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 1a3n_1_D DATA FIRST_RESID 2 DATA SEQUENCE HLTPEEKSAV TALWGKVNVD EVGGEALGRL LVVYPWTQRF FESFGDLSTP DATA SEQUENCE DAVMGNPKVK AHGKKVLGAF SDGLAHLDNL KGTFATLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGNVLV CVLAHHFGKE FTPPVQAAYQ KVVAGVANAL AHKYH 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.304 175.328 -0.039 0.000 0.993 2 H CA 0.000 56.027 56.048 -0.035 0.000 1.023 2 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 3 L N 2.288 123.569 121.223 0.096 0.000 2.417 3 L HA 0.250 4.591 4.340 0.001 0.000 0.268 3 L C 1.342 178.238 176.870 0.043 0.000 1.158 3 L CA 0.075 54.935 54.840 0.033 0.000 0.819 3 L CB 1.063 43.104 42.059 -0.031 0.000 1.112 3 L HN 0.829 nan 8.230 nan 0.000 0.458 4 T N -0.824 113.746 114.554 0.026 0.000 2.816 4 T HA 0.304 4.655 4.350 0.001 0.000 0.282 4 T C -1.912 172.777 174.700 -0.018 0.000 0.993 4 T CA -1.624 60.483 62.100 0.011 0.000 0.994 4 T CB 0.895 69.771 68.868 0.013 0.000 1.025 4 T HN 0.376 nan 8.240 nan 0.000 0.529 5 P HA -0.101 nan 4.420 nan 0.000 0.215 5 P C 1.178 178.462 177.300 -0.028 0.000 1.153 5 P CA 1.143 64.224 63.100 -0.031 0.000 0.853 5 P CB -0.016 31.667 31.700 -0.030 0.000 0.788 6 E N 0.022 120.209 120.200 -0.021 0.000 2.110 6 E HA -0.177 4.174 4.350 0.001 0.000 0.193 6 E C 1.915 178.500 176.600 -0.025 0.000 0.988 6 E CA 1.196 57.585 56.400 -0.019 0.000 0.804 6 E CB -1.102 28.590 29.700 -0.014 0.000 0.745 6 E HN 0.414 nan 8.360 nan 0.000 0.458 7 E N 0.845 121.028 120.200 -0.029 0.000 2.077 7 E HA -0.138 4.213 4.350 0.001 0.000 0.193 7 E C 1.905 178.464 176.600 -0.069 0.000 0.989 7 E CA 0.951 57.325 56.400 -0.044 0.000 0.800 7 E CB -0.038 29.636 29.700 -0.042 0.000 0.746 7 E HN 0.188 nan 8.360 nan 0.000 0.452 8 K N 0.325 120.686 120.400 -0.065 0.000 2.026 8 K HA -0.097 4.224 4.320 0.001 0.000 0.208 8 K C 2.403 178.965 176.600 -0.063 0.000 1.048 8 K CA 1.313 57.551 56.287 -0.082 0.000 0.929 8 K CB -0.099 32.358 32.500 -0.072 0.000 0.713 8 K HN -0.064 nan 8.250 nan 0.000 0.439 9 S N 0.802 116.479 115.700 -0.038 0.000 2.370 9 S HA -0.188 4.283 4.470 0.001 0.000 0.226 9 S C 2.086 176.685 174.600 -0.001 0.000 1.033 9 S CA 1.390 59.579 58.200 -0.018 0.000 1.011 9 S CB -0.244 62.948 63.200 -0.013 0.000 0.852 9 S HN 0.454 nan 8.310 nan 0.000 0.457 10 A N 0.866 123.683 122.820 -0.005 0.000 1.930 10 A HA -0.009 4.312 4.320 0.001 0.000 0.217 10 A C 2.324 179.948 177.584 0.066 0.000 1.175 10 A CA 1.282 53.333 52.037 0.023 0.000 0.627 10 A CB -0.782 18.226 19.000 0.013 0.000 0.815 10 A HN 0.341 nan 8.150 nan 0.000 0.443 11 V N -0.226 119.677 119.914 -0.020 0.000 2.295 11 V HA -0.235 3.886 4.120 0.001 0.000 0.246 11 V C 2.765 178.926 176.094 0.111 0.000 1.049 11 V CA 2.528 64.776 62.300 -0.087 0.000 1.024 11 V CB -1.230 30.358 31.823 -0.391 0.000 0.648 11 V HN 0.603 nan 8.190 nan 0.000 0.447 12 T N 0.335 114.917 114.554 0.047 0.000 2.746 12 T HA -0.165 4.186 4.350 0.001 0.000 0.267 12 T C 2.053 176.847 174.700 0.157 0.000 1.039 12 T CA 1.644 63.802 62.100 0.097 0.000 1.142 12 T CB -0.443 68.441 68.868 0.028 0.000 0.866 12 T HN 0.571 nan 8.240 nan 0.000 0.444 13 A N 1.041 123.926 122.820 0.109 0.000 1.877 13 A HA -0.002 4.319 4.320 0.001 0.000 0.216 13 A C 2.247 179.889 177.584 0.096 0.000 1.186 13 A CA 1.275 53.364 52.037 0.088 0.000 0.620 13 A CB -0.843 18.186 19.000 0.049 0.000 0.822 13 A HN 0.398 nan 8.150 nan 0.000 0.443 14 L N -1.496 119.798 121.223 0.119 0.000 2.093 14 L HA -0.085 4.256 4.340 0.001 0.000 0.208 14 L C 2.247 179.203 176.870 0.143 0.000 1.085 14 L CA 1.425 56.263 54.840 -0.004 0.000 0.755 14 L CB -0.404 41.652 42.059 -0.005 0.000 0.904 14 L HN 0.692 nan 8.230 nan 0.000 0.435 15 W N 0.011 121.408 121.300 0.162 0.000 2.465 15 W HA -0.087 4.574 4.660 0.002 0.000 0.268 15 W C 1.877 178.484 176.519 0.148 0.000 1.242 15 W CA 0.983 58.451 57.345 0.205 0.000 1.248 15 W CB -0.180 29.420 29.460 0.233 0.000 1.118 15 W HN 0.370 nan 8.180 nan 0.000 0.587 16 G N 0.669 109.597 108.800 0.214 0.000 2.470 16 G HA2 -0.269 3.692 3.960 0.001 0.000 0.220 16 G HA3 -0.269 3.692 3.960 0.001 0.000 0.220 16 G C 1.426 176.359 174.900 0.057 0.000 1.121 16 G CA 0.575 45.743 45.100 0.114 0.000 0.766 16 G HN 0.254 nan 8.290 nan 0.000 0.553 17 K N -0.214 120.235 120.400 0.082 0.000 2.374 17 K HA 0.240 4.561 4.320 0.001 0.000 0.196 17 K C -0.038 176.631 176.600 0.116 0.000 1.023 17 K CA -0.273 56.105 56.287 0.152 0.000 1.103 17 K CB 1.145 33.833 32.500 0.314 0.000 0.848 17 K HN 0.117 nan 8.250 nan 0.000 0.528 18 V N 2.738 122.587 119.914 -0.108 0.000 2.546 18 V HA 0.039 4.160 4.120 0.001 0.000 0.284 18 V C 0.176 176.050 176.094 -0.366 0.000 1.050 18 V CA -0.882 61.192 62.300 -0.376 0.000 0.981 18 V CB 1.149 32.407 31.823 -0.941 0.000 0.990 18 V HN 0.238 nan 8.190 nan 0.000 0.474 19 N N 4.454 122.949 118.700 -0.342 0.000 2.439 19 N HA 0.113 4.854 4.740 0.001 0.000 0.243 19 N C 0.764 176.123 175.510 -0.252 0.000 1.088 19 N CA 0.013 52.922 53.050 -0.234 0.000 0.940 19 N CB 1.544 39.918 38.487 -0.189 0.000 1.180 19 N HN 0.399 nan 8.380 nan 0.000 0.505 20 V N 3.147 122.946 119.914 -0.191 0.000 2.332 20 V HA -0.224 3.896 4.120 0.001 0.000 0.248 20 V C 1.561 177.626 176.094 -0.050 0.000 1.055 20 V CA 1.634 63.876 62.300 -0.098 0.000 1.038 20 V CB -0.333 31.530 31.823 0.066 0.000 0.651 20 V HN 0.557 nan 8.190 nan 0.000 0.450 21 D N -0.355 120.021 120.400 -0.040 0.000 2.097 21 D HA -0.188 4.453 4.640 0.001 0.000 0.195 21 D C 2.199 178.464 176.300 -0.059 0.000 0.989 21 D CA 1.606 55.589 54.000 -0.030 0.000 0.827 21 D CB -0.230 40.557 40.800 -0.023 0.000 0.966 21 D HN 0.650 nan 8.370 nan 0.000 0.456 22 E N 0.669 120.812 120.200 -0.094 0.000 2.031 22 E HA -0.156 4.195 4.350 0.001 0.000 0.193 22 E C 2.076 178.595 176.600 -0.135 0.000 0.994 22 E CA 1.124 57.456 56.400 -0.113 0.000 0.800 22 E CB -0.017 29.597 29.700 -0.143 0.000 0.752 22 E HN 0.027 nan 8.360 nan 0.000 0.447 23 V N 1.071 120.870 119.914 -0.192 0.000 2.407 23 V HA -0.181 3.940 4.120 0.001 0.000 0.248 23 V C 2.463 178.492 176.094 -0.109 0.000 1.055 23 V CA 1.835 64.017 62.300 -0.196 0.000 1.049 23 V CB -0.893 30.752 31.823 -0.298 0.000 0.662 23 V HN 0.531 nan 8.190 nan 0.000 0.455 24 G N 0.164 108.923 108.800 -0.069 0.000 2.421 24 G HA2 -0.156 3.804 3.960 0.001 0.000 0.216 24 G HA3 -0.156 3.804 3.960 0.001 0.000 0.216 24 G C 1.649 176.523 174.900 -0.043 0.000 1.171 24 G CA 0.907 45.986 45.100 -0.035 0.000 0.775 24 G HN 0.569 nan 8.290 nan 0.000 0.543 25 G N 0.538 109.312 108.800 -0.044 0.000 2.418 25 G HA2 -0.174 3.787 3.960 0.001 0.000 0.217 25 G HA3 -0.174 3.787 3.960 0.001 0.000 0.217 25 G C 1.631 176.504 174.900 -0.045 0.000 1.158 25 G CA 1.395 46.473 45.100 -0.037 0.000 0.771 25 G HN 0.505 nan 8.290 nan 0.000 0.545 26 E N 0.859 121.024 120.200 -0.057 0.000 2.072 26 E HA 0.073 4.424 4.350 0.001 0.000 0.191 26 E C 2.663 179.230 176.600 -0.055 0.000 0.985 26 E CA 1.449 57.815 56.400 -0.056 0.000 0.801 26 E CB -0.496 29.165 29.700 -0.065 0.000 0.750 26 E HN 0.279 nan 8.360 nan 0.000 0.452 27 A N 0.209 122.993 122.820 -0.060 0.000 1.897 27 A HA -0.070 4.251 4.320 0.001 0.000 0.215 27 A C 2.164 179.725 177.584 -0.039 0.000 1.181 27 A CA 1.296 53.301 52.037 -0.053 0.000 0.620 27 A CB -0.688 18.272 19.000 -0.068 0.000 0.821 27 A HN 0.369 nan 8.150 nan 0.000 0.443 28 L N -0.001 121.198 121.223 -0.039 0.000 2.056 28 L HA 0.034 4.375 4.340 0.001 0.000 0.207 28 L C 2.418 179.256 176.870 -0.053 0.000 1.078 28 L CA 2.073 56.892 54.840 -0.035 0.000 0.749 28 L CB -0.899 41.139 42.059 -0.035 0.000 0.901 28 L HN 0.312 nan 8.230 nan 0.000 0.433 29 G N -1.010 107.759 108.800 -0.052 0.000 2.418 29 G HA2 -0.243 3.718 3.960 0.001 0.000 0.217 29 G HA3 -0.243 3.718 3.960 0.001 0.000 0.217 29 G C 1.759 176.620 174.900 -0.064 0.000 1.158 29 G CA 0.618 45.684 45.100 -0.056 0.000 0.771 29 G HN 0.338 nan 8.290 nan 0.000 0.545 30 R N -0.634 119.827 120.500 -0.064 0.000 2.120 30 R HA -0.006 4.335 4.340 0.001 0.000 0.234 30 R C 2.463 178.709 176.300 -0.091 0.000 1.123 30 R CA 0.981 57.030 56.100 -0.085 0.000 0.975 30 R CB -0.443 29.809 30.300 -0.081 0.000 0.866 30 R HN 0.371 nan 8.270 nan 0.000 0.446 31 L N 0.741 121.943 121.223 -0.035 0.000 2.012 31 L HA -0.163 4.178 4.340 0.001 0.000 0.210 31 L C 1.788 178.631 176.870 -0.046 0.000 1.073 31 L CA 1.689 56.543 54.840 0.023 0.000 0.748 31 L CB -0.301 41.790 42.059 0.054 0.000 0.891 31 L HN 0.057 nan 8.230 nan 0.000 0.431 32 L N -1.611 119.578 121.223 -0.056 0.000 2.275 32 L HA -0.106 4.235 4.340 0.001 0.000 0.215 32 L C 2.245 179.055 176.870 -0.100 0.000 1.119 32 L CA 0.950 55.753 54.840 -0.062 0.000 0.790 32 L CB -0.652 41.380 42.059 -0.045 0.000 0.919 32 L HN 0.094 nan 8.230 nan 0.000 0.443 33 V N -1.979 117.861 119.914 -0.124 0.000 2.379 33 V HA -0.129 3.992 4.120 0.001 0.000 0.243 33 V C 2.205 178.165 176.094 -0.224 0.000 1.035 33 V CA 1.115 63.333 62.300 -0.137 0.000 1.035 33 V CB 0.009 31.761 31.823 -0.119 0.000 0.673 33 V HN 0.165 nan 8.190 nan 0.000 0.457 34 V N -1.366 118.336 119.914 -0.353 0.000 2.453 34 V HA -0.098 4.023 4.120 0.001 0.000 0.247 34 V C 0.712 176.254 176.094 -0.921 0.000 1.048 34 V CA 1.289 63.214 62.300 -0.625 0.000 1.049 34 V CB -0.527 30.824 31.823 -0.787 0.000 0.672 34 V HN 0.608 nan 8.190 nan 0.000 0.457 35 Y N 0.048 120.080 120.300 -0.446 0.000 2.748 35 Y HA 0.403 4.954 4.550 0.002 0.000 0.359 35 Y C -1.849 173.472 175.900 -0.964 0.000 1.030 35 Y CA -3.145 54.293 58.100 -1.102 0.000 1.169 35 Y CB 0.387 38.156 38.460 -1.152 0.000 1.127 35 Y HN 0.162 nan 8.280 nan 0.000 0.644 36 P HA -0.154 nan 4.420 nan 0.000 0.225 36 P C 1.104 178.426 177.300 0.036 0.000 1.148 36 P CA 1.244 64.287 63.100 -0.095 0.000 0.779 36 P CB -0.102 31.615 31.700 0.029 0.000 0.780 37 W N 0.735 122.085 121.300 0.084 0.000 2.525 37 W HA -0.050 4.611 4.660 0.002 0.000 0.259 37 W C 1.445 177.990 176.519 0.045 0.000 1.253 37 W CA 1.314 58.682 57.345 0.038 0.000 1.262 37 W CB -2.378 27.099 29.460 0.028 0.000 1.122 37 W HN -0.059 nan 8.180 nan 0.000 0.607 38 T N -1.727 112.768 114.554 -0.098 0.000 3.113 38 T HA -0.094 4.257 4.350 0.001 0.000 0.263 38 T C 1.448 176.301 174.700 0.257 0.000 1.143 38 T CA 1.136 63.298 62.100 0.104 0.000 1.090 38 T CB -0.433 68.472 68.868 0.061 0.000 0.922 38 T HN 0.451 nan 8.240 nan 0.000 0.521 39 Q N 1.035 120.929 119.800 0.158 0.000 2.437 39 Q HA -0.032 4.309 4.340 0.001 0.000 0.210 39 Q C 2.480 178.500 176.000 0.034 0.000 0.972 39 Q CA 0.771 56.700 55.803 0.208 0.000 0.903 39 Q CB -0.277 28.528 28.738 0.112 0.000 0.967 39 Q HN 0.761 nan 8.270 nan 0.000 0.486 40 R N -0.024 120.384 120.500 -0.154 0.000 2.170 40 R HA -0.156 4.185 4.340 0.001 0.000 0.242 40 R C 0.953 176.884 176.300 -0.616 0.000 1.145 40 R CA 1.509 57.375 56.100 -0.391 0.000 0.984 40 R CB -0.422 29.576 30.300 -0.503 0.000 0.869 40 R HN 0.177 nan 8.270 nan 0.000 0.455 41 F N -0.244 119.406 119.950 -0.501 0.000 2.789 41 F HA 0.212 4.739 4.527 0.001 0.000 0.300 41 F C 0.441 175.559 175.800 -1.137 0.000 1.132 41 F CA 0.088 57.566 58.000 -0.870 0.000 1.404 41 F CB 0.294 38.523 39.000 -1.286 0.000 1.114 41 F HN -0.102 nan 8.300 nan 0.000 0.584 42 F N -0.348 119.458 119.950 -0.241 0.000 2.881 42 F HA 0.268 4.796 4.527 0.001 0.000 0.343 42 F C 1.353 177.024 175.800 -0.215 0.000 1.233 42 F CA -0.895 56.773 58.000 -0.553 0.000 1.262 42 F CB -0.584 37.962 39.000 -0.755 0.000 0.980 42 F HN -0.051 nan 8.300 nan 0.000 0.506 43 E N -0.007 120.184 120.200 -0.014 0.000 2.268 43 E HA -0.134 4.217 4.350 0.001 0.000 0.195 43 E C 1.943 178.622 176.600 0.132 0.000 0.995 43 E CA 1.438 57.870 56.400 0.053 0.000 0.836 43 E CB -0.007 29.695 29.700 0.003 0.000 0.763 43 E HN 0.432 nan 8.360 nan 0.000 0.491 44 S N 0.001 115.820 115.700 0.199 0.000 2.562 44 S HA -0.003 4.468 4.470 0.001 0.000 0.221 44 S C 1.375 176.216 174.600 0.402 0.000 0.975 44 S CA -0.024 58.336 58.200 0.266 0.000 0.918 44 S CB -0.250 63.112 63.200 0.271 0.000 0.772 44 S HN 0.041 nan 8.310 nan 0.000 0.531 45 F N 2.881 122.896 119.950 0.108 0.000 2.802 45 F HA 0.387 4.915 4.527 0.002 0.000 0.300 45 F C 1.915 177.748 175.800 0.056 0.000 1.168 45 F CA -0.351 57.703 58.000 0.090 0.000 1.433 45 F CB -0.765 38.309 39.000 0.122 0.000 1.115 45 F HN 0.492 nan 8.300 nan 0.000 0.582 46 G N -0.091 108.833 108.800 0.207 0.000 2.481 46 G HA2 -0.255 3.706 3.960 0.001 0.000 0.230 46 G HA3 -0.255 3.706 3.960 0.001 0.000 0.230 46 G C -0.712 174.251 174.900 0.105 0.000 1.210 46 G CA -0.335 44.834 45.100 0.116 0.000 0.936 46 G HN 0.150 nan 8.290 nan 0.000 0.583 47 D N 1.253 121.696 120.400 0.072 0.000 2.358 47 D HA 0.452 5.093 4.640 0.001 0.000 0.258 47 D C 1.050 177.387 176.300 0.062 0.000 1.223 47 D CA 0.166 54.200 54.000 0.056 0.000 0.886 47 D CB 0.195 41.017 40.800 0.035 0.000 1.120 47 D HN 0.480 nan 8.370 nan 0.000 0.482 48 L N 3.047 124.305 121.223 0.059 0.000 3.347 48 L HA 0.089 4.430 4.340 0.001 0.000 0.306 48 L C 1.760 178.649 176.870 0.032 0.000 1.301 48 L CA -0.225 54.645 54.840 0.050 0.000 0.985 48 L CB 0.299 42.398 42.059 0.067 0.000 1.400 48 L HN 0.318 nan 8.230 nan 0.000 0.601 49 S N -1.361 114.355 115.700 0.026 0.000 2.428 49 S HA -0.007 4.464 4.470 0.001 0.000 0.230 49 S C 0.996 175.603 174.600 0.011 0.000 1.014 49 S CA 0.854 59.065 58.200 0.019 0.000 0.957 49 S CB -0.278 62.933 63.200 0.018 0.000 0.784 49 S HN 0.500 nan 8.310 nan 0.000 0.499 50 T N -3.474 111.084 114.554 0.006 0.000 2.841 50 T HA 0.587 4.938 4.350 0.001 0.000 0.296 50 T C -2.771 171.922 174.700 -0.010 0.000 1.166 50 T CA -1.709 60.389 62.100 -0.003 0.000 1.007 50 T CB 1.343 70.209 68.868 -0.004 0.000 1.253 50 T HN -0.234 nan 8.240 nan 0.000 0.511 51 P HA -0.068 nan 4.420 nan 0.000 0.215 51 P C 0.938 178.224 177.300 -0.025 0.000 1.157 51 P CA 1.173 64.254 63.100 -0.031 0.000 0.874 51 P CB -0.036 31.640 31.700 -0.038 0.000 0.790 52 D N -0.970 119.419 120.400 -0.019 0.000 2.144 52 D HA -0.117 4.524 4.640 0.001 0.000 0.199 52 D C 1.986 178.280 176.300 -0.010 0.000 0.984 52 D CA 1.538 55.529 54.000 -0.015 0.000 0.834 52 D CB -0.783 40.010 40.800 -0.013 0.000 0.955 52 D HN 0.066 nan 8.370 nan 0.000 0.465 53 A N 0.471 123.288 122.820 -0.005 0.000 1.898 53 A HA -0.117 4.204 4.320 0.001 0.000 0.216 53 A C 2.517 180.105 177.584 0.006 0.000 1.181 53 A CA 1.150 53.189 52.037 0.003 0.000 0.620 53 A CB -0.682 18.324 19.000 0.009 0.000 0.819 53 A HN 0.141 nan 8.150 nan 0.000 0.442 54 V N 0.192 120.107 119.914 0.001 0.000 2.295 54 V HA -0.289 3.832 4.120 0.001 0.000 0.246 54 V C 2.668 178.756 176.094 -0.009 0.000 1.049 54 V CA 2.031 64.331 62.300 0.001 0.000 1.024 54 V CB -0.727 31.087 31.823 -0.014 0.000 0.648 54 V HN 0.507 nan 8.190 nan 0.000 0.447 55 M N 0.593 120.182 119.600 -0.018 0.000 2.213 55 M HA -0.027 4.454 4.480 0.001 0.000 0.263 55 M C 2.155 178.445 176.300 -0.017 0.000 1.062 55 M CA 1.924 57.211 55.300 -0.023 0.000 1.105 55 M CB -1.630 30.954 32.600 -0.027 0.000 1.385 55 M HN 0.452 nan 8.290 nan 0.000 0.417 56 G N 0.091 108.883 108.800 -0.012 0.000 2.880 56 G HA2 -0.089 3.872 3.960 0.001 0.000 0.209 56 G HA3 -0.089 3.872 3.960 0.001 0.000 0.209 56 G C 0.668 175.563 174.900 -0.009 0.000 1.157 56 G CA -0.230 44.863 45.100 -0.012 0.000 0.779 56 G HN 0.387 nan 8.290 nan 0.000 0.539 57 N N 1.411 120.110 118.700 -0.002 0.000 2.438 57 N HA 0.090 4.831 4.740 0.001 0.000 0.267 57 N C -1.233 174.267 175.510 -0.017 0.000 1.222 57 N CA -1.482 51.568 53.050 0.001 0.000 0.930 57 N CB 2.101 40.608 38.487 0.032 0.000 1.083 57 N HN -0.040 nan 8.380 nan 0.000 0.476 58 P HA -0.103 nan 4.420 nan 0.000 0.218 58 P C 0.681 177.925 177.300 -0.095 0.000 1.149 58 P CA 1.358 64.427 63.100 -0.053 0.000 0.817 58 P CB 0.463 32.132 31.700 -0.052 0.000 0.785 59 K N -0.447 119.854 120.400 -0.165 0.000 2.103 59 K HA -0.019 4.302 4.320 0.001 0.000 0.204 59 K C 2.087 178.546 176.600 -0.236 0.000 1.052 59 K CA 0.857 56.904 56.287 -0.400 0.000 0.945 59 K CB -0.590 31.451 32.500 -0.765 0.000 0.722 59 K HN -0.033 nan 8.250 nan 0.000 0.443 60 V N 2.052 121.978 119.914 0.021 0.000 2.295 60 V HA -0.275 3.846 4.120 0.001 0.000 0.246 60 V C 2.019 178.148 176.094 0.058 0.000 1.049 60 V CA 1.765 64.137 62.300 0.120 0.000 1.024 60 V CB -0.380 31.475 31.823 0.052 0.000 0.648 60 V HN 0.286 nan 8.190 nan 0.000 0.447 61 K N 0.298 120.703 120.400 0.009 0.000 2.063 61 K HA -0.148 4.173 4.320 0.001 0.000 0.208 61 K C 2.315 178.923 176.600 0.013 0.000 1.048 61 K CA 1.515 57.801 56.287 -0.001 0.000 0.928 61 K CB -0.468 32.022 32.500 -0.017 0.000 0.713 61 K HN 0.476 nan 8.250 nan 0.000 0.442 62 A N 0.978 123.802 122.820 0.008 0.000 1.902 62 A HA -0.235 4.086 4.320 0.001 0.000 0.217 62 A C 1.976 179.620 177.584 0.101 0.000 1.181 62 A CA 1.874 53.926 52.037 0.026 0.000 0.623 62 A CB -0.751 18.239 19.000 -0.017 0.000 0.818 62 A HN 0.360 nan 8.150 nan 0.000 0.443 63 H N -0.391 118.718 119.070 0.064 0.000 2.423 63 H HA 0.024 4.581 4.556 0.001 0.000 0.297 63 H C 2.149 177.541 175.328 0.106 0.000 1.075 63 H CA 1.491 57.633 56.048 0.157 0.000 1.342 63 H CB -0.518 29.436 29.762 0.320 0.000 1.395 63 H HN 0.349 nan 8.280 nan 0.000 0.530 64 G N 0.399 109.206 108.800 0.011 0.000 2.418 64 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 64 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 64 G C 1.610 176.488 174.900 -0.036 0.000 1.158 64 G CA 0.713 45.786 45.100 -0.045 0.000 0.771 64 G HN 0.383 nan 8.290 nan 0.000 0.545 65 K N 0.269 120.666 120.400 -0.006 0.000 2.057 65 K HA -0.075 4.246 4.320 0.001 0.000 0.207 65 K C 2.419 179.036 176.600 0.028 0.000 1.049 65 K CA 1.295 57.591 56.287 0.016 0.000 0.931 65 K CB -0.132 32.381 32.500 0.021 0.000 0.714 65 K HN 0.282 nan 8.250 nan 0.000 0.440 66 K N 1.094 121.496 120.400 0.003 0.000 2.001 66 K HA -0.122 4.199 4.320 0.001 0.000 0.208 66 K C 2.047 178.652 176.600 0.009 0.000 1.048 66 K CA 1.167 57.465 56.287 0.018 0.000 0.932 66 K CB 0.014 32.535 32.500 0.035 0.000 0.715 66 K HN -0.085 nan 8.250 nan 0.000 0.437 67 V N 1.374 121.226 119.914 -0.102 0.000 2.295 67 V HA -0.230 3.891 4.120 0.001 0.000 0.246 67 V C 2.275 178.428 176.094 0.097 0.000 1.049 67 V CA 1.455 63.739 62.300 -0.026 0.000 1.024 67 V CB -0.313 31.427 31.823 -0.139 0.000 0.648 67 V HN 0.331 nan 8.190 nan 0.000 0.447 68 L N 0.742 122.017 121.223 0.086 0.000 2.217 68 L HA 0.077 4.418 4.340 0.001 0.000 0.211 68 L C 2.299 179.355 176.870 0.310 0.000 1.107 68 L CA 1.881 56.842 54.840 0.201 0.000 0.783 68 L CB -1.011 41.142 42.059 0.156 0.000 0.919 68 L HN 0.297 nan 8.230 nan 0.000 0.442 69 G N -1.108 107.818 108.800 0.211 0.000 2.418 69 G HA2 -0.270 3.691 3.960 0.001 0.000 0.217 69 G HA3 -0.270 3.691 3.960 0.001 0.000 0.217 69 G C 1.631 176.665 174.900 0.223 0.000 1.158 69 G CA 0.718 45.944 45.100 0.210 0.000 0.771 69 G HN 0.533 nan 8.290 nan 0.000 0.545 70 A N 0.344 123.294 122.820 0.217 0.000 1.902 70 A HA 0.075 4.396 4.320 0.001 0.000 0.217 70 A C 2.162 179.941 177.584 0.324 0.000 1.181 70 A CA 1.526 53.706 52.037 0.238 0.000 0.623 70 A CB -0.574 18.585 19.000 0.266 0.000 0.818 70 A HN 0.388 nan 8.150 nan 0.000 0.443 71 F N 0.856 120.917 119.950 0.184 0.000 2.065 71 F HA -0.212 4.315 4.527 0.001 0.000 0.298 71 F C 2.773 178.594 175.800 0.034 0.000 1.112 71 F CA 2.042 60.117 58.000 0.125 0.000 1.212 71 F CB -0.461 38.565 39.000 0.044 0.000 0.975 71 F HN 0.245 nan 8.300 nan 0.000 0.476 72 S N 0.026 115.905 115.700 0.298 0.000 2.359 72 S HA -0.249 4.222 4.470 0.001 0.000 0.223 72 S C 1.843 176.455 174.600 0.020 0.000 1.039 72 S CA 1.994 60.311 58.200 0.196 0.000 1.042 72 S CB -0.686 62.867 63.200 0.588 0.000 0.915 72 S HN 0.507 nan 8.310 nan 0.000 0.439 73 D N 0.558 121.008 120.400 0.083 0.000 2.182 73 D HA -0.025 4.616 4.640 0.001 0.000 0.201 73 D C 2.028 178.309 176.300 -0.032 0.000 0.986 73 D CA 1.217 55.235 54.000 0.030 0.000 0.847 73 D CB -1.004 39.825 40.800 0.048 0.000 0.942 73 D HN 0.555 nan 8.370 nan 0.000 0.467 74 G N 0.445 109.201 108.800 -0.072 0.000 2.470 74 G HA2 -0.162 3.799 3.960 0.001 0.000 0.220 74 G HA3 -0.162 3.799 3.960 0.001 0.000 0.220 74 G C 1.570 176.361 174.900 -0.182 0.000 1.121 74 G CA 0.072 45.104 45.100 -0.112 0.000 0.766 74 G HN 0.288 nan 8.290 nan 0.000 0.553 75 L N 0.448 121.475 121.223 -0.326 0.000 2.551 75 L HA 0.099 4.440 4.340 0.001 0.000 0.228 75 L C 2.895 179.594 176.870 -0.285 0.000 1.153 75 L CA 0.470 55.083 54.840 -0.378 0.000 0.851 75 L CB -0.079 41.662 42.059 -0.530 0.000 0.959 75 L HN 0.282 nan 8.230 nan 0.000 0.451 76 A N -1.752 120.883 122.820 -0.308 0.000 2.218 76 A HA -0.014 4.307 4.320 0.001 0.000 0.209 76 A C 1.013 178.180 177.584 -0.696 0.000 1.168 76 A CA 0.426 52.189 52.037 -0.456 0.000 0.804 76 A CB -0.217 18.471 19.000 -0.520 0.000 0.834 76 A HN 0.397 nan 8.150 nan 0.000 0.482 77 H N -0.403 118.579 119.070 -0.146 0.000 2.591 77 H HA 0.299 4.856 4.556 0.001 0.000 0.241 77 H C 0.746 176.000 175.328 -0.124 0.000 1.292 77 H CA -0.329 55.638 56.048 -0.135 0.000 1.022 77 H CB 0.079 29.739 29.762 -0.170 0.000 1.875 77 H HN 0.311 nan 8.280 nan 0.000 0.570 78 L N -0.244 120.931 121.223 -0.080 0.000 2.191 78 L HA -0.120 4.221 4.340 0.001 0.000 0.212 78 L C 1.284 178.126 176.870 -0.046 0.000 1.103 78 L CA 1.118 55.908 54.840 -0.083 0.000 0.769 78 L CB 0.111 42.098 42.059 -0.120 0.000 0.908 78 L HN 0.104 nan 8.230 nan 0.000 0.438 79 D N -0.587 119.794 120.400 -0.032 0.000 2.328 79 D HA -0.020 4.621 4.640 0.001 0.000 0.226 79 D C 0.406 176.698 176.300 -0.014 0.000 1.066 79 D CA 0.511 54.496 54.000 -0.025 0.000 0.861 79 D CB 0.081 40.864 40.800 -0.029 0.000 0.912 79 D HN 0.171 nan 8.370 nan 0.000 0.521 80 N N 0.187 118.885 118.700 -0.003 0.000 2.620 80 N HA 0.086 4.827 4.740 0.001 0.000 0.277 80 N C 0.760 176.255 175.510 -0.025 0.000 1.726 80 N CA -0.018 53.019 53.050 -0.021 0.000 0.840 80 N CB -0.061 38.407 38.487 -0.032 0.000 1.379 80 N HN -0.118 nan 8.380 nan 0.000 0.506 81 L N 0.135 121.362 121.223 0.006 0.000 2.056 81 L HA -0.037 4.304 4.340 0.001 0.000 0.207 81 L C 2.067 178.998 176.870 0.102 0.000 1.078 81 L CA 1.025 55.918 54.840 0.088 0.000 0.749 81 L CB -0.129 41.989 42.059 0.099 0.000 0.901 81 L HN 0.270 nan 8.230 nan 0.000 0.433 82 K N 0.143 120.549 120.400 0.010 0.000 2.032 82 K HA -0.146 4.175 4.320 0.001 0.000 0.209 82 K C 2.157 178.772 176.600 0.025 0.000 1.048 82 K CA 1.476 57.764 56.287 0.000 0.000 0.927 82 K CB -0.573 31.841 32.500 -0.143 0.000 0.712 82 K HN 0.400 nan 8.250 nan 0.000 0.441 83 G N 0.498 109.281 108.800 -0.029 0.000 2.418 83 G HA2 -0.236 3.724 3.960 0.001 0.000 0.217 83 G HA3 -0.236 3.724 3.960 0.001 0.000 0.217 83 G C 1.465 176.288 174.900 -0.127 0.000 1.158 83 G CA 1.320 46.385 45.100 -0.058 0.000 0.771 83 G HN 0.237 nan 8.290 nan 0.000 0.545 84 T N 0.583 115.010 114.554 -0.211 0.000 2.867 84 T HA -0.018 4.333 4.350 0.001 0.000 0.268 84 T C 1.509 175.908 174.700 -0.501 0.000 1.057 84 T CA 0.724 62.562 62.100 -0.436 0.000 1.136 84 T CB -0.207 68.294 68.868 -0.613 0.000 0.874 84 T HN 0.226 nan 8.240 nan 0.000 0.466 85 F N 0.539 120.443 119.950 -0.077 0.000 2.664 85 F HA 0.553 5.081 4.527 0.002 0.000 0.303 85 F C 1.974 177.767 175.800 -0.011 0.000 1.092 85 F CA -0.956 57.009 58.000 -0.059 0.000 1.305 85 F CB -0.486 38.455 39.000 -0.098 0.000 1.054 85 F HN 0.069 nan 8.300 nan 0.000 0.565 86 A N 0.062 122.952 122.820 0.117 0.000 1.873 86 A HA -0.219 4.101 4.320 0.001 0.000 0.218 86 A C 2.301 179.948 177.584 0.104 0.000 1.193 86 A CA 2.690 54.798 52.037 0.117 0.000 0.629 86 A CB -1.164 17.880 19.000 0.073 0.000 0.826 86 A HN 0.306 nan 8.150 nan 0.000 0.447 87 T N 0.216 114.810 114.554 0.067 0.000 2.821 87 T HA -0.009 4.342 4.350 0.001 0.000 0.267 87 T C 1.775 176.541 174.700 0.110 0.000 1.046 87 T CA 1.256 63.393 62.100 0.062 0.000 1.139 87 T CB -0.299 68.586 68.868 0.028 0.000 0.871 87 T HN 0.328 nan 8.240 nan 0.000 0.454 88 L N 0.768 122.088 121.223 0.162 0.000 2.141 88 L HA -0.059 4.282 4.340 0.001 0.000 0.209 88 L C 2.860 179.926 176.870 0.327 0.000 1.094 88 L CA 0.764 55.766 54.840 0.270 0.000 0.763 88 L CB -0.464 41.794 42.059 0.330 0.000 0.908 88 L HN 0.289 nan 8.230 nan 0.000 0.437 89 S N 0.090 115.927 115.700 0.228 0.000 2.348 89 S HA -0.215 4.256 4.470 0.001 0.000 0.221 89 S C 1.786 176.484 174.600 0.162 0.000 1.033 89 S CA 1.608 59.956 58.200 0.248 0.000 1.010 89 S CB -0.076 63.272 63.200 0.247 0.000 0.891 89 S HN 0.471 nan 8.310 nan 0.000 0.442 90 E N 0.448 120.709 120.200 0.101 0.000 2.118 90 E HA -0.160 4.191 4.350 0.001 0.000 0.195 90 E C 2.100 178.694 176.600 -0.011 0.000 0.992 90 E CA 1.263 57.678 56.400 0.026 0.000 0.804 90 E CB -0.303 29.416 29.700 0.032 0.000 0.741 90 E HN 0.417 nan 8.360 nan 0.000 0.458 91 L N 0.537 121.783 121.223 0.038 0.000 2.027 91 L HA -0.158 4.183 4.340 0.001 0.000 0.206 91 L C 2.008 178.823 176.870 -0.091 0.000 1.074 91 L CA 1.959 56.782 54.840 -0.029 0.000 0.745 91 L CB -0.333 41.717 42.059 -0.015 0.000 0.898 91 L HN 0.055 nan 8.230 nan 0.000 0.433 92 H N -2.162 116.907 119.070 -0.002 0.000 2.421 92 H HA -0.178 4.379 4.556 0.002 0.000 0.298 92 H C 2.339 177.583 175.328 -0.139 0.000 1.087 92 H CA 1.779 57.859 56.048 0.055 0.000 1.330 92 H CB -0.346 29.641 29.762 0.376 0.000 1.388 92 H HN 0.566 nan 8.280 nan 0.000 0.526 93 C N 0.238 119.298 119.300 -0.400 0.000 2.631 93 C HA -0.076 4.385 4.460 0.001 0.000 0.283 93 C C 2.246 177.012 174.990 -0.373 0.000 1.295 93 C CA 0.926 59.472 59.018 -0.787 0.000 1.697 93 C CB -0.431 26.566 27.740 -1.238 0.000 2.128 93 C HN 0.525 nan 8.230 nan 0.000 0.503 94 D N 0.451 120.694 120.400 -0.262 0.000 2.144 94 D HA -0.049 4.592 4.640 0.001 0.000 0.200 94 D C 2.222 178.370 176.300 -0.253 0.000 0.978 94 D CA 1.176 55.090 54.000 -0.142 0.000 0.833 94 D CB -0.216 40.569 40.800 -0.026 0.000 0.961 94 D HN 0.523 nan 8.370 nan 0.000 0.470 95 K N -0.318 119.875 120.400 -0.345 0.000 2.306 95 K HA 0.246 4.567 4.320 0.001 0.000 0.200 95 K C 2.129 178.367 176.600 -0.604 0.000 1.083 95 K CA 0.095 56.158 56.287 -0.373 0.000 0.959 95 K CB 0.166 32.562 32.500 -0.172 0.000 0.994 95 K HN 0.161 nan 8.250 nan 0.000 0.492 96 L N 0.740 121.669 121.223 -0.491 0.000 2.446 96 L HA 0.107 4.448 4.340 0.001 0.000 0.219 96 L C -0.223 176.534 176.870 -0.188 0.000 1.116 96 L CA 0.138 54.787 54.840 -0.318 0.000 0.844 96 L CB -0.581 41.306 42.059 -0.288 0.000 0.970 96 L HN 0.304 nan 8.230 nan 0.000 0.457 97 H N -1.032 118.074 119.070 0.059 0.000 2.770 97 H HA -0.107 4.450 4.556 0.001 0.000 0.309 97 H C -0.242 175.234 175.328 0.247 0.000 1.206 97 H CA 0.160 56.286 56.048 0.130 0.000 1.147 97 H CB -2.164 27.667 29.762 0.114 0.000 1.422 97 H HN 0.091 nan 8.280 nan 0.000 0.420 98 V N 1.695 121.737 119.914 0.213 0.000 2.368 98 V HA 0.027 4.148 4.120 0.001 0.000 0.266 98 V C 1.027 177.177 176.094 0.093 0.000 1.045 98 V CA -0.540 61.777 62.300 0.028 0.000 0.899 98 V CB 1.605 33.293 31.823 -0.225 0.000 1.006 98 V HN 0.295 nan 8.190 nan 0.000 0.470 99 D N 7.781 128.244 120.400 0.106 0.000 2.487 99 D HA 0.040 4.681 4.640 0.001 0.000 0.243 99 D C -1.528 174.541 176.300 -0.384 0.000 1.154 99 D CA -1.504 52.471 54.000 -0.041 0.000 0.876 99 D CB 1.785 42.606 40.800 0.035 0.000 1.161 99 D HN 0.239 nan 8.370 nan 0.000 0.478 100 P HA -0.121 nan 4.420 nan 0.000 0.223 100 P C 0.930 177.975 177.300 -0.425 0.000 1.144 100 P CA 0.740 63.431 63.100 -0.682 0.000 0.783 100 P CB 0.272 31.706 31.700 -0.443 0.000 0.771 101 E N 0.284 120.333 120.200 -0.253 0.000 2.160 101 E HA -0.208 4.143 4.350 0.001 0.000 0.195 101 E C 1.755 178.260 176.600 -0.159 0.000 0.991 101 E CA 1.313 57.631 56.400 -0.136 0.000 0.810 101 E CB -0.939 28.729 29.700 -0.055 0.000 0.742 101 E HN 0.162 nan 8.360 nan 0.000 0.466 102 N N -0.385 118.162 118.700 -0.255 0.000 2.205 102 N HA -0.158 4.583 4.740 0.001 0.000 0.186 102 N C 1.332 176.753 175.510 -0.149 0.000 1.015 102 N CA 1.149 54.079 53.050 -0.201 0.000 0.862 102 N CB -0.283 38.059 38.487 -0.241 0.000 0.986 102 N HN 0.259 nan 8.380 nan 0.000 0.429 103 F N 1.391 121.303 119.950 -0.064 0.000 2.234 103 F HA 0.030 4.557 4.527 0.001 0.000 0.299 103 F C 2.378 178.138 175.800 -0.066 0.000 1.087 103 F CA 0.518 58.467 58.000 -0.085 0.000 1.340 103 F CB -0.523 38.397 39.000 -0.133 0.000 1.031 103 F HN -0.064 nan 8.300 nan 0.000 0.500 104 R N 0.014 120.562 120.500 0.079 0.000 2.093 104 R HA 0.003 4.344 4.340 0.001 0.000 0.224 104 R C 2.188 178.479 176.300 -0.015 0.000 1.101 104 R CA 0.835 56.954 56.100 0.033 0.000 0.979 104 R CB -0.541 29.762 30.300 0.004 0.000 0.877 104 R HN 0.270 nan 8.270 nan 0.000 0.441 105 L N 0.371 121.544 121.223 -0.084 0.000 2.056 105 L HA -0.163 4.178 4.340 0.001 0.000 0.207 105 L C 2.286 179.130 176.870 -0.045 0.000 1.078 105 L CA 0.708 55.433 54.840 -0.192 0.000 0.749 105 L CB -0.394 41.427 42.059 -0.398 0.000 0.901 105 L HN 0.187 nan 8.230 nan 0.000 0.433 106 L N 0.220 121.447 121.223 0.007 0.000 2.093 106 L HA -0.050 4.291 4.340 0.001 0.000 0.208 106 L C 2.323 179.201 176.870 0.013 0.000 1.085 106 L CA 2.008 56.868 54.840 0.033 0.000 0.755 106 L CB -1.021 41.072 42.059 0.057 0.000 0.904 106 L HN 0.121 nan 8.230 nan 0.000 0.435 107 G N -0.759 108.058 108.800 0.029 0.000 2.422 107 G HA2 -0.295 3.666 3.960 0.001 0.000 0.218 107 G HA3 -0.295 3.666 3.960 0.001 0.000 0.218 107 G C 1.419 176.355 174.900 0.060 0.000 1.146 107 G CA 0.800 45.924 45.100 0.040 0.000 0.769 107 G HN 0.448 nan 8.290 nan 0.000 0.547 108 N N 0.372 119.109 118.700 0.060 0.000 2.142 108 N HA -0.087 4.654 4.740 0.001 0.000 0.186 108 N C 2.330 177.893 175.510 0.088 0.000 1.023 108 N CA 1.029 54.130 53.050 0.086 0.000 0.852 108 N CB -0.546 37.995 38.487 0.089 0.000 0.998 108 N HN 0.187 nan 8.380 nan 0.000 0.424 109 V N 1.324 121.293 119.914 0.091 0.000 2.407 109 V HA -0.156 3.965 4.120 0.001 0.000 0.248 109 V C 2.323 178.415 176.094 -0.003 0.000 1.055 109 V CA 0.915 63.250 62.300 0.059 0.000 1.049 109 V CB -0.505 31.358 31.823 0.066 0.000 0.662 109 V HN 0.192 nan 8.190 nan 0.000 0.455 110 L N 0.051 121.261 121.223 -0.021 0.000 2.046 110 L HA -0.120 4.221 4.340 0.001 0.000 0.208 110 L C 2.376 179.207 176.870 -0.065 0.000 1.077 110 L CA 1.866 56.668 54.840 -0.062 0.000 0.747 110 L CB -0.580 41.410 42.059 -0.115 0.000 0.896 110 L HN 0.135 nan 8.230 nan 0.000 0.432 111 V N -1.168 118.745 119.914 -0.000 0.000 2.295 111 V HA -0.367 3.754 4.120 0.001 0.000 0.246 111 V C 2.649 178.661 176.094 -0.137 0.000 1.049 111 V CA 1.929 64.226 62.300 -0.005 0.000 1.024 111 V CB -0.863 31.071 31.823 0.186 0.000 0.648 111 V HN 0.635 nan 8.190 nan 0.000 0.447 112 C N -0.692 118.581 119.300 -0.045 0.000 2.429 112 C HA -0.110 4.350 4.460 0.001 0.000 0.277 112 C C 2.751 177.687 174.990 -0.090 0.000 1.262 112 C CA 0.870 59.858 59.018 -0.049 0.000 1.733 112 C CB -0.884 26.845 27.740 -0.018 0.000 2.010 112 C HN 0.449 nan 8.230 nan 0.000 0.483 113 V N 0.784 120.640 119.914 -0.096 0.000 2.358 113 V HA -0.187 3.934 4.120 0.001 0.000 0.246 113 V C 2.338 178.348 176.094 -0.139 0.000 1.047 113 V CA 1.706 63.963 62.300 -0.072 0.000 1.035 113 V CB -0.577 31.197 31.823 -0.081 0.000 0.658 113 V HN 0.551 nan 8.190 nan 0.000 0.452 114 L N 0.043 121.094 121.223 -0.287 0.000 2.083 114 L HA -0.161 4.180 4.340 0.001 0.000 0.209 114 L C 2.729 179.306 176.870 -0.488 0.000 1.083 114 L CA 1.497 56.114 54.840 -0.371 0.000 0.752 114 L CB -0.785 40.869 42.059 -0.674 0.000 0.899 114 L HN 0.371 nan 8.230 nan 0.000 0.433 115 A N -0.950 121.447 122.820 -0.704 0.000 1.877 115 A HA -0.284 4.037 4.320 0.001 0.000 0.216 115 A C 2.253 179.834 177.584 -0.005 0.000 1.186 115 A CA 1.741 53.607 52.037 -0.285 0.000 0.620 115 A CB -0.971 17.993 19.000 -0.059 0.000 0.822 115 A HN 0.513 nan 8.150 nan 0.000 0.443 116 H N -2.069 116.931 119.070 -0.117 0.000 2.321 116 H HA -0.224 4.333 4.556 0.002 0.000 0.300 116 H C 2.190 177.453 175.328 -0.108 0.000 1.087 116 H CA 2.060 58.058 56.048 -0.082 0.000 1.319 116 H CB -0.086 29.627 29.762 -0.082 0.000 1.379 116 H HN 0.741 nan 8.280 nan 0.000 0.501 117 H N -0.599 118.287 119.070 -0.307 0.000 2.326 117 H HA -0.108 4.449 4.556 0.001 0.000 0.301 117 H C 1.514 176.519 175.328 -0.539 0.000 1.081 117 H CA 2.112 57.843 56.048 -0.528 0.000 1.334 117 H CB -0.184 29.181 29.762 -0.662 0.000 1.385 117 H HN 0.227 nan 8.280 nan 0.000 0.504 118 F N 0.031 119.900 119.950 -0.135 0.000 2.754 118 F HA 0.224 4.752 4.527 0.001 0.000 0.297 118 F C 1.988 177.761 175.800 -0.044 0.000 1.122 118 F CA 0.684 58.627 58.000 -0.095 0.000 1.400 118 F CB -0.090 38.953 39.000 0.071 0.000 1.117 118 F HN 0.495 nan 8.300 nan 0.000 0.587 119 G N 1.676 110.540 108.800 0.106 0.000 2.611 119 G HA2 -0.455 3.506 3.960 0.001 0.000 0.301 119 G HA3 -0.455 3.506 3.960 0.001 0.000 0.301 119 G C 1.392 176.392 174.900 0.166 0.000 1.233 119 G CA 0.641 45.798 45.100 0.094 0.000 0.993 119 G HN 0.435 nan 8.290 nan 0.000 0.553 120 K N 0.971 121.439 120.400 0.113 0.000 2.281 120 K HA -0.076 4.245 4.320 0.001 0.000 0.203 120 K C 2.077 178.749 176.600 0.119 0.000 1.046 120 K CA 2.144 58.495 56.287 0.106 0.000 0.938 120 K CB -0.151 32.388 32.500 0.065 0.000 0.737 120 K HN 0.643 nan 8.250 nan 0.000 0.458 121 E N 0.455 120.744 120.200 0.148 0.000 2.204 121 E HA -0.155 4.196 4.350 0.001 0.000 0.195 121 E C -0.149 176.540 176.600 0.149 0.000 0.990 121 E CA 0.333 56.811 56.400 0.129 0.000 0.821 121 E CB -0.028 29.758 29.700 0.144 0.000 0.750 121 E HN 0.379 nan 8.360 nan 0.000 0.477 122 F N 2.757 122.748 119.950 0.070 0.000 2.661 122 F HA 0.087 4.615 4.527 0.001 0.000 0.356 122 F C 0.238 176.073 175.800 0.058 0.000 1.244 122 F CA -0.235 57.800 58.000 0.057 0.000 1.290 122 F CB -0.492 38.572 39.000 0.106 0.000 1.677 122 F HN -0.160 nan 8.300 nan 0.000 0.649 123 T N 1.524 116.011 114.554 -0.112 0.000 2.726 123 T HA 0.201 4.552 4.350 0.001 0.000 0.294 123 T C -1.551 173.031 174.700 -0.197 0.000 1.013 123 T CA -1.347 60.694 62.100 -0.097 0.000 0.996 123 T CB 0.930 69.762 68.868 -0.060 0.000 1.016 123 T HN 0.153 nan 8.240 nan 0.000 0.529 124 P HA -0.028 nan 4.420 nan 0.000 0.214 124 P C -1.446 175.785 177.300 -0.114 0.000 1.163 124 P CA 1.381 64.427 63.100 -0.090 0.000 0.889 124 P CB -1.194 30.486 31.700 -0.033 0.000 0.790 125 P HA -0.093 nan 4.420 nan 0.000 0.217 125 P C 1.643 178.881 177.300 -0.104 0.000 1.150 125 P CA 1.014 64.069 63.100 -0.075 0.000 0.832 125 P CB -0.470 31.200 31.700 -0.049 0.000 0.787 126 V N 0.122 119.935 119.914 -0.169 0.000 2.358 126 V HA -0.268 3.853 4.120 0.001 0.000 0.246 126 V C 2.776 178.707 176.094 -0.272 0.000 1.047 126 V CA 1.969 64.163 62.300 -0.176 0.000 1.035 126 V CB -1.233 30.461 31.823 -0.215 0.000 0.658 126 V HN 0.194 nan 8.190 nan 0.000 0.452 127 Q N 0.158 119.590 119.800 -0.614 0.000 2.061 127 Q HA -0.243 4.098 4.340 0.001 0.000 0.204 127 Q C 2.262 178.237 176.000 -0.041 0.000 0.984 127 Q CA 2.240 57.750 55.803 -0.488 0.000 0.846 127 Q CB -0.341 28.185 28.738 -0.353 0.000 0.902 127 Q HN 0.600 nan 8.270 nan 0.000 0.421 128 A N 0.990 123.778 122.820 -0.052 0.000 1.892 128 A HA -0.204 4.117 4.320 0.001 0.000 0.218 128 A C 2.341 179.937 177.584 0.020 0.000 1.188 128 A CA 2.060 54.097 52.037 0.001 0.000 0.631 128 A CB -1.205 17.785 19.000 -0.018 0.000 0.822 128 A HN 0.620 nan 8.150 nan 0.000 0.447 129 A N -1.538 121.284 122.820 0.003 0.000 1.865 129 A HA -0.138 4.183 4.320 0.001 0.000 0.217 129 A C 2.122 179.691 177.584 -0.025 0.000 1.191 129 A CA 1.704 53.724 52.037 -0.028 0.000 0.623 129 A CB -0.905 18.060 19.000 -0.059 0.000 0.826 129 A HN 0.599 nan 8.150 nan 0.000 0.444 130 Y N 0.214 120.557 120.300 0.071 0.000 2.224 130 Y HA -0.218 4.332 4.550 0.001 0.000 0.289 130 Y C 2.894 178.885 175.900 0.150 0.000 1.146 130 Y CA 1.737 59.940 58.100 0.172 0.000 1.182 130 Y CB -0.084 38.586 38.460 0.351 0.000 0.983 130 Y HN 0.338 nan 8.280 nan 0.000 0.524 131 Q N 0.524 120.471 119.800 0.244 0.000 2.096 131 Q HA -0.229 4.112 4.340 0.001 0.000 0.204 131 Q C 2.061 178.118 176.000 0.095 0.000 0.982 131 Q CA 1.576 57.477 55.803 0.163 0.000 0.850 131 Q CB -0.353 28.456 28.738 0.118 0.000 0.901 131 Q HN 0.516 nan 8.270 nan 0.000 0.422 132 K N -0.015 120.414 120.400 0.048 0.000 2.057 132 K HA -0.104 4.216 4.320 0.001 0.000 0.207 132 K C 2.228 178.826 176.600 -0.003 0.000 1.049 132 K CA 1.290 57.581 56.287 0.007 0.000 0.931 132 K CB -0.098 32.389 32.500 -0.021 0.000 0.714 132 K HN -0.007 nan 8.250 nan 0.000 0.440 133 V N 1.306 121.210 119.914 -0.017 0.000 2.295 133 V HA -0.226 3.895 4.120 0.001 0.000 0.246 133 V C 2.361 178.488 176.094 0.056 0.000 1.049 133 V CA 1.946 64.220 62.300 -0.044 0.000 1.024 133 V CB -0.522 31.218 31.823 -0.138 0.000 0.648 133 V HN 0.259 nan 8.190 nan 0.000 0.447 134 V N -0.915 119.103 119.914 0.173 0.000 2.548 134 V HA -0.048 4.072 4.120 0.001 0.000 0.249 134 V C 2.424 178.575 176.094 0.096 0.000 1.055 134 V CA 1.736 64.159 62.300 0.206 0.000 1.065 134 V CB -1.192 30.759 31.823 0.213 0.000 0.681 134 V HN 0.371 nan 8.190 nan 0.000 0.462 135 A N 1.411 124.269 122.820 0.064 0.000 1.930 135 A HA 0.131 4.452 4.320 0.001 0.000 0.217 135 A C 2.379 179.962 177.584 -0.002 0.000 1.175 135 A CA 1.702 53.758 52.037 0.031 0.000 0.627 135 A CB -1.425 17.589 19.000 0.023 0.000 0.815 135 A HN 0.668 nan 8.150 nan 0.000 0.443 136 G N -0.339 108.451 108.800 -0.017 0.000 2.446 136 G HA2 -0.144 3.817 3.960 0.001 0.000 0.217 136 G HA3 -0.144 3.817 3.960 0.001 0.000 0.217 136 G C 1.516 176.366 174.900 -0.083 0.000 1.168 136 G CA 1.342 46.416 45.100 -0.044 0.000 0.771 136 G HN 0.308 nan 8.290 nan 0.000 0.551 137 V N 1.590 121.429 119.914 -0.125 0.000 2.295 137 V HA -0.123 3.998 4.120 0.001 0.000 0.246 137 V C 3.341 179.235 176.094 -0.334 0.000 1.049 137 V CA 2.020 64.139 62.300 -0.302 0.000 1.024 137 V CB -0.948 30.700 31.823 -0.292 0.000 0.648 137 V HN 0.487 nan 8.190 nan 0.000 0.447 138 A N 0.577 123.300 122.820 -0.160 0.000 1.883 138 A HA -0.262 4.059 4.320 0.001 0.000 0.217 138 A C 2.063 179.613 177.584 -0.057 0.000 1.186 138 A CA 2.272 54.260 52.037 -0.080 0.000 0.624 138 A CB -0.746 18.288 19.000 0.056 0.000 0.822 138 A HN 0.589 nan 8.150 nan 0.000 0.444 139 N N 0.302 118.979 118.700 -0.039 0.000 2.166 139 N HA -0.074 4.667 4.740 0.001 0.000 0.186 139 N C 1.825 177.337 175.510 0.004 0.000 1.019 139 N CA 1.543 54.592 53.050 -0.002 0.000 0.856 139 N CB -0.589 37.895 38.487 -0.005 0.000 0.993 139 N HN 0.487 nan 8.380 nan 0.000 0.426 140 A N 0.843 123.629 122.820 -0.057 0.000 1.898 140 A HA 0.003 4.324 4.320 0.001 0.000 0.216 140 A C 2.289 179.870 177.584 -0.004 0.000 1.181 140 A CA 0.804 52.836 52.037 -0.008 0.000 0.620 140 A CB -0.652 18.367 19.000 0.031 0.000 0.819 140 A HN 0.214 nan 8.150 nan 0.000 0.442 141 L N -0.997 120.083 121.223 -0.238 0.000 2.291 141 L HA -0.088 4.253 4.340 0.001 0.000 0.214 141 L C 2.682 179.580 176.870 0.047 0.000 1.120 141 L CA 0.787 55.431 54.840 -0.327 0.000 0.799 141 L CB -0.206 41.146 42.059 -1.178 0.000 0.925 141 L HN 0.433 nan 8.230 nan 0.000 0.446 142 A N -2.077 120.797 122.820 0.089 0.000 2.238 142 A HA -0.117 4.204 4.320 0.001 0.000 0.210 142 A C 2.065 179.805 177.584 0.261 0.000 1.179 142 A CA 0.169 52.259 52.037 0.089 0.000 0.827 142 A CB -0.684 18.299 19.000 -0.028 0.000 0.856 142 A HN 0.412 nan 8.150 nan 0.000 0.488 143 H N 0.279 119.443 119.070 0.156 0.000 2.456 143 H HA -0.007 4.549 4.556 0.001 0.000 0.296 143 H C 0.639 176.083 175.328 0.194 0.000 1.079 143 H CA 1.179 57.315 56.048 0.145 0.000 1.322 143 H CB 0.302 30.120 29.762 0.093 0.000 1.388 143 H HN 0.196 nan 8.280 nan 0.000 0.538 144 K N 0.607 121.118 120.400 0.185 0.000 2.417 144 K HA 0.016 4.337 4.320 0.001 0.000 0.196 144 K C -0.429 176.302 176.600 0.218 0.000 1.023 144 K CA -0.208 56.144 56.287 0.109 0.000 1.122 144 K CB -0.255 32.315 32.500 0.117 0.000 0.850 144 K HN 0.197 nan 8.250 nan 0.000 0.521 145 Y N 1.761 122.123 120.300 0.103 0.000 2.457 145 Y HA 0.006 4.557 4.550 0.002 0.000 0.341 145 Y C 1.206 177.185 175.900 0.133 0.000 1.240 145 Y CA 0.238 58.401 58.100 0.105 0.000 1.437 145 Y CB 0.393 38.895 38.460 0.071 0.000 1.328 145 Y HN 0.318 nan 8.280 nan 0.000 0.588 146 H N 0.000 119.134 119.070 0.106 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.084 56.048 0.060 0.000 1.023 146 H CB 0.000 29.770 29.762 0.014 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496