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 3kip_1_L DATA FIRST_RESID 0 DATA SEQUENCE LVKKVLLING PNLNLLGTRX XXXYGTTSLS DIEQAAIEQA KLKNNDSEVL DATA SEQUENCE VFQSNTEGFI IDRIHEAKRQ GVGFVVINAG AYTHTSVGIR DALLGTAIPF DATA SEQUENCE IEVHITNVHQ REPFRHQSYL SDKAVAVICG LGVYGYTAAI EYALNYQL 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.888 176.870 0.031 0.000 1.165 0 L CA 0.000 54.843 54.840 0.004 0.000 0.813 0 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 1 V N 4.643 124.590 119.914 0.056 0.000 2.529 1 V HA 0.093 4.213 4.120 -0.000 0.000 0.292 1 V C 1.241 177.361 176.094 0.043 0.000 1.028 1 V CA 0.036 62.383 62.300 0.079 0.000 1.074 1 V CB 0.990 32.884 31.823 0.118 0.000 0.958 1 V HN 0.692 nan 8.190 nan 0.000 0.481 2 K N 2.844 123.274 120.400 0.049 0.000 2.190 2 K HA 0.177 4.497 4.320 -0.000 0.000 0.202 2 K C 0.772 177.397 176.600 0.042 0.000 1.045 2 K CA 0.597 56.905 56.287 0.035 0.000 0.976 2 K CB -0.004 32.514 32.500 0.030 0.000 0.849 2 K HN 0.457 nan 8.250 nan 0.000 0.468 3 K N 1.303 121.737 120.400 0.057 0.000 2.292 3 K HA 0.296 4.616 4.320 -0.000 0.000 0.270 3 K C -1.228 175.424 176.600 0.086 0.000 1.062 3 K CA -0.207 56.116 56.287 0.059 0.000 0.916 3 K CB 0.975 33.506 32.500 0.052 0.000 1.166 3 K HN -0.255 nan 8.250 nan 0.000 0.458 4 V N 5.324 125.289 119.914 0.084 0.000 2.513 4 V HA 0.400 4.520 4.120 -0.000 0.000 0.299 4 V C -0.953 175.206 176.094 0.108 0.000 1.035 4 V CA -1.028 61.344 62.300 0.121 0.000 0.889 4 V CB 1.570 33.455 31.823 0.103 0.000 0.988 4 V HN 0.575 nan 8.190 nan 0.000 0.440 5 L N 6.405 127.703 121.223 0.124 0.000 2.298 5 L HA 0.624 4.964 4.340 -0.000 0.000 0.284 5 L C -0.754 176.190 176.870 0.124 0.000 1.013 5 L CA -0.283 54.617 54.840 0.100 0.000 0.824 5 L CB 1.321 43.420 42.059 0.066 0.000 1.221 5 L HN 0.626 nan 8.230 nan 0.000 0.418 6 L N 6.650 127.945 121.223 0.119 0.000 2.290 6 L HA 0.553 4.893 4.340 -0.000 0.000 0.284 6 L C -0.856 176.098 176.870 0.141 0.000 1.078 6 L CA 0.423 55.342 54.840 0.132 0.000 0.815 6 L CB 0.467 42.583 42.059 0.095 0.000 1.162 6 L HN 0.597 nan 8.230 nan 0.000 0.435 7 I N 5.067 125.730 120.570 0.155 0.000 2.433 7 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 7 I C -0.561 175.643 176.117 0.145 0.000 1.001 7 I CA -0.532 60.879 61.300 0.185 0.000 1.119 7 I CB 1.662 39.769 38.000 0.177 0.000 1.289 7 I HN 0.672 nan 8.210 nan 0.000 0.438 8 N N 2.815 121.572 118.700 0.096 0.000 2.319 8 N HA 0.627 5.367 4.740 -0.000 0.000 0.305 8 N C 0.047 175.582 175.510 0.042 0.000 1.103 8 N CA -0.446 52.647 53.050 0.072 0.000 0.815 8 N CB 1.961 40.467 38.487 0.031 0.000 1.288 8 N HN 0.683 nan 8.380 nan 0.000 0.493 9 G N 0.223 109.045 108.800 0.037 0.000 2.543 9 G HA2 0.413 4.373 3.960 -0.000 0.000 0.267 9 G HA3 0.413 4.373 3.960 -0.000 0.000 0.267 9 G C -2.504 172.343 174.900 -0.087 0.000 1.406 9 G CA -1.147 43.951 45.100 -0.002 0.000 1.048 9 G HN 0.346 nan 8.290 nan 0.000 0.548 10 P HA 0.030 nan 4.420 nan 0.000 0.266 10 P C -0.106 177.113 177.300 -0.134 0.000 1.195 10 P CA 0.297 63.261 63.100 -0.227 0.000 0.768 10 P CB 0.594 32.011 31.700 -0.473 0.000 0.838 11 N N -0.113 118.537 118.700 -0.083 0.000 2.951 11 N HA -0.184 4.556 4.740 -0.000 0.000 0.213 11 N C 1.162 176.658 175.510 -0.023 0.000 0.877 11 N CA 1.123 54.147 53.050 -0.044 0.000 1.042 11 N CB -1.821 36.645 38.487 -0.036 0.000 1.005 11 N HN 0.357 nan 8.380 nan 0.000 0.604 12 L N 2.246 123.454 121.223 -0.025 0.000 2.079 12 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 12 L C 2.240 179.096 176.870 -0.022 0.000 1.081 12 L CA 1.894 56.730 54.840 -0.006 0.000 0.752 12 L CB -0.545 41.518 42.059 0.007 0.000 0.896 12 L HN 0.392 nan 8.230 nan 0.000 0.433 13 N N 0.877 119.553 118.700 -0.040 0.000 2.314 13 N HA -0.257 4.483 4.740 -0.000 0.000 0.191 13 N C 1.513 177.007 175.510 -0.026 0.000 1.007 13 N CA 1.579 54.604 53.050 -0.042 0.000 0.883 13 N CB -0.524 37.936 38.487 -0.046 0.000 0.969 13 N HN 0.448 nan 8.380 nan 0.000 0.441 14 L N 0.885 122.099 121.223 -0.014 0.000 2.592 14 L HA 0.233 4.573 4.340 -0.000 0.000 0.227 14 L C 0.798 177.670 176.870 0.004 0.000 1.127 14 L CA -0.255 54.582 54.840 -0.004 0.000 0.884 14 L CB -0.125 41.935 42.059 0.002 0.000 1.065 14 L HN 0.158 nan 8.230 nan 0.000 0.457 15 L N -1.101 120.125 121.223 0.006 0.000 2.397 15 L HA 0.563 4.903 4.340 -0.000 0.000 0.271 15 L C 0.177 177.044 176.870 -0.005 0.000 1.148 15 L CA -0.057 54.790 54.840 0.013 0.000 0.825 15 L CB 0.385 42.462 42.059 0.031 0.000 1.117 15 L HN -0.031 nan 8.230 nan 0.000 0.456 16 G N 1.115 109.908 108.800 -0.011 0.000 3.114 16 G HA2 0.431 4.391 3.960 -0.000 0.000 0.320 16 G HA3 0.431 4.391 3.960 -0.000 0.000 0.320 16 G C 0.441 175.329 174.900 -0.020 0.000 1.453 16 G CA -0.195 44.901 45.100 -0.006 0.000 1.084 16 G HN 0.795 nan 8.290 nan 0.000 0.516 17 T N -0.681 113.873 114.554 -0.001 0.000 3.069 17 T HA 0.272 4.622 4.350 -0.000 0.000 0.252 17 T C 1.107 175.819 174.700 0.021 0.000 1.053 17 T CA -0.142 61.958 62.100 -0.001 0.000 0.964 17 T CB 0.796 69.665 68.868 0.002 0.000 1.005 17 T HN 0.359 nan 8.240 nan 0.000 0.532 24 G N 0.768 109.440 108.800 -0.214 0.000 2.437 24 G HA2 0.402 4.362 3.960 -0.000 0.000 0.319 24 G HA3 0.402 4.362 3.960 -0.000 0.000 0.319 24 G C 0.189 174.992 174.900 -0.161 0.000 1.158 24 G CA -0.084 44.876 45.100 -0.234 0.000 0.899 24 G HN 0.400 nan 8.290 nan 0.000 0.502 25 T N -1.130 113.340 114.554 -0.140 0.000 4.210 25 T HA 0.173 4.523 4.350 -0.000 0.000 0.229 25 T C 0.362 175.031 174.700 -0.052 0.000 0.813 25 T CA -0.181 61.864 62.100 -0.092 0.000 0.888 25 T CB -0.872 67.950 68.868 -0.078 0.000 1.327 25 T HN 0.241 nan 8.240 nan 0.000 0.739 26 T N 2.863 117.394 114.554 -0.038 0.000 2.762 26 T HA 0.449 4.799 4.350 -0.000 0.000 0.303 26 T C 0.655 175.347 174.700 -0.014 0.000 0.977 26 T CA -0.718 61.374 62.100 -0.014 0.000 0.961 26 T CB 0.766 69.641 68.868 0.013 0.000 0.944 26 T HN 0.677 nan 8.240 nan 0.000 0.481 27 S N 3.295 118.981 115.700 -0.024 0.000 2.652 27 S HA 0.311 4.781 4.470 -0.000 0.000 0.270 27 S C 1.411 175.985 174.600 -0.043 0.000 1.243 27 S CA -0.896 57.287 58.200 -0.029 0.000 0.999 27 S CB 0.621 63.802 63.200 -0.032 0.000 0.973 27 S HN 0.472 nan 8.310 nan 0.000 0.544 28 L N 2.099 123.291 121.223 -0.051 0.000 2.079 28 L HA -0.010 4.330 4.340 -0.000 0.000 0.210 28 L C 2.591 179.405 176.870 -0.093 0.000 1.081 28 L CA 2.436 57.227 54.840 -0.082 0.000 0.752 28 L CB -1.408 40.607 42.059 -0.073 0.000 0.896 28 L HN 0.930 nan 8.230 nan 0.000 0.433 29 S N -0.724 114.936 115.700 -0.067 0.000 2.383 29 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 29 S C 1.692 176.258 174.600 -0.058 0.000 1.030 29 S CA 1.574 59.739 58.200 -0.059 0.000 1.002 29 S CB -0.484 62.691 63.200 -0.043 0.000 0.829 29 S HN 0.636 nan 8.310 nan 0.000 0.467 30 D N 1.251 121.619 120.400 -0.054 0.000 2.097 30 D HA -0.067 4.573 4.640 -0.000 0.000 0.195 30 D C 1.918 178.181 176.300 -0.062 0.000 0.989 30 D CA 1.250 55.224 54.000 -0.043 0.000 0.827 30 D CB -0.468 40.314 40.800 -0.029 0.000 0.966 30 D HN 0.460 nan 8.370 nan 0.000 0.456 31 I N 1.069 121.574 120.570 -0.108 0.000 2.163 31 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 31 I C 2.304 178.318 176.117 -0.172 0.000 1.085 31 I CA 1.159 62.348 61.300 -0.186 0.000 1.347 31 I CB -0.299 37.472 38.000 -0.381 0.000 1.044 31 I HN 0.015 nan 8.210 nan 0.000 0.408 32 E N 0.385 120.495 120.200 -0.150 0.000 2.038 32 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 32 E C 2.290 178.858 176.600 -0.053 0.000 1.000 32 E CA 1.156 57.498 56.400 -0.097 0.000 0.803 32 E CB -0.090 29.563 29.700 -0.078 0.000 0.750 32 E HN 0.425 nan 8.360 nan 0.000 0.448 33 Q N -0.037 119.737 119.800 -0.043 0.000 2.096 33 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 33 Q C 2.184 178.177 176.000 -0.011 0.000 0.982 33 Q CA 1.507 57.297 55.803 -0.022 0.000 0.850 33 Q CB -0.425 28.302 28.738 -0.019 0.000 0.901 33 Q HN 0.280 nan 8.270 nan 0.000 0.422 34 A N 0.927 123.739 122.820 -0.013 0.000 1.877 34 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 34 A C 2.339 179.931 177.584 0.013 0.000 1.186 34 A CA 1.977 54.018 52.037 0.007 0.000 0.620 34 A CB -0.719 18.290 19.000 0.016 0.000 0.822 34 A HN 0.371 nan 8.150 nan 0.000 0.443 35 A N 0.006 122.826 122.820 0.000 0.000 1.902 35 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 35 A C 2.120 179.714 177.584 0.016 0.000 1.181 35 A CA 1.555 53.600 52.037 0.013 0.000 0.623 35 A CB -0.649 18.351 19.000 0.000 0.000 0.818 35 A HN 0.509 nan 8.150 nan 0.000 0.443 36 I N -0.104 120.470 120.570 0.008 0.000 2.179 36 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 36 I C 2.411 178.535 176.117 0.013 0.000 1.088 36 I CA 1.448 62.754 61.300 0.012 0.000 1.357 36 I CB -0.440 37.564 38.000 0.007 0.000 1.051 36 I HN 0.319 nan 8.210 nan 0.000 0.409 37 E N 0.556 120.763 120.200 0.012 0.000 2.106 37 E HA -0.274 4.076 4.350 -0.000 0.000 0.192 37 E C 2.025 178.636 176.600 0.018 0.000 0.984 37 E CA 0.990 57.398 56.400 0.014 0.000 0.806 37 E CB -0.459 29.249 29.700 0.013 0.000 0.750 37 E HN 0.573 nan 8.360 nan 0.000 0.458 38 Q N 0.478 120.291 119.800 0.022 0.000 2.062 38 Q HA -0.212 4.128 4.340 -0.000 0.000 0.209 38 Q C 2.095 178.105 176.000 0.018 0.000 0.996 38 Q CA 2.171 57.989 55.803 0.025 0.000 0.859 38 Q CB -0.138 28.618 28.738 0.030 0.000 0.920 38 Q HN 0.290 nan 8.270 nan 0.000 0.415 39 A N 0.152 122.982 122.820 0.016 0.000 1.968 39 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 39 A C 1.903 179.493 177.584 0.011 0.000 1.169 39 A CA 1.354 53.399 52.037 0.013 0.000 0.638 39 A CB -0.257 18.753 19.000 0.016 0.000 0.812 39 A HN 0.250 nan 8.150 nan 0.000 0.446 40 K N -0.879 119.528 120.400 0.012 0.000 1.984 40 K HA -0.027 4.293 4.320 -0.000 0.000 0.209 40 K C 1.581 178.187 176.600 0.009 0.000 1.046 40 K CA 1.212 57.505 56.287 0.010 0.000 0.934 40 K CB -0.364 32.142 32.500 0.010 0.000 0.717 40 K HN 0.330 nan 8.250 nan 0.000 0.438 41 L N 1.656 122.886 121.223 0.011 0.000 2.661 41 L HA -0.175 4.165 4.340 -0.000 0.000 0.236 41 L C 1.102 177.978 176.870 0.009 0.000 1.176 41 L CA 1.418 56.264 54.840 0.011 0.000 0.836 41 L CB -0.065 42.003 42.059 0.014 0.000 0.960 41 L HN 0.049 nan 8.230 nan 0.000 0.455 42 K N -1.010 119.395 120.400 0.007 0.000 2.367 42 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 42 K C 1.141 177.742 176.600 0.003 0.000 1.027 42 K CA 0.462 56.752 56.287 0.004 0.000 1.075 42 K CB 0.037 32.538 32.500 0.001 0.000 0.845 42 K HN 0.292 nan 8.250 nan 0.000 0.529 43 N N 1.858 120.561 118.700 0.004 0.000 2.946 43 N HA -0.191 4.549 4.740 -0.000 0.000 0.228 43 N C -0.264 175.247 175.510 0.003 0.000 0.873 43 N CA 1.506 54.558 53.050 0.004 0.000 1.029 43 N CB -1.442 37.047 38.487 0.003 0.000 1.047 43 N HN 0.428 nan 8.380 nan 0.000 0.612 44 N N 0.660 119.361 118.700 0.002 0.000 2.558 44 N HA 0.203 4.943 4.740 -0.000 0.000 0.281 44 N C -0.934 174.579 175.510 0.004 0.000 1.219 44 N CA 0.527 53.578 53.050 0.002 0.000 0.942 44 N CB -0.629 37.858 38.487 -0.001 0.000 1.241 44 N HN 0.255 nan 8.380 nan 0.000 0.511 45 D N -1.088 119.315 120.400 0.006 0.000 2.689 45 D HA -0.177 4.463 4.640 -0.000 0.000 0.237 45 D C -0.843 175.463 176.300 0.010 0.000 1.148 45 D CA 0.818 54.823 54.000 0.008 0.000 0.656 45 D CB -1.744 39.061 40.800 0.008 0.000 1.050 45 D HN 0.335 nan 8.370 nan 0.000 0.426 46 S N 0.070 115.776 115.700 0.009 0.000 2.652 46 S HA 0.568 5.038 4.470 -0.000 0.000 0.270 46 S C 0.188 174.798 174.600 0.016 0.000 1.243 46 S CA -0.702 57.505 58.200 0.012 0.000 0.999 46 S CB 2.302 65.506 63.200 0.006 0.000 0.973 46 S HN 0.390 nan 8.310 nan 0.000 0.544 47 E N 0.378 120.591 120.200 0.021 0.000 2.375 47 E HA 0.459 4.809 4.350 -0.000 0.000 0.280 47 E C -2.170 174.450 176.600 0.033 0.000 0.972 47 E CA -0.517 55.898 56.400 0.024 0.000 0.782 47 E CB 1.556 31.270 29.700 0.024 0.000 1.229 47 E HN 0.358 nan 8.360 nan 0.000 0.439 48 V N 4.941 124.875 119.914 0.033 0.000 2.407 48 V HA 0.361 4.481 4.120 -0.000 0.000 0.291 48 V C -0.001 176.119 176.094 0.043 0.000 1.018 48 V CA -0.654 61.673 62.300 0.044 0.000 0.842 48 V CB 1.188 33.037 31.823 0.043 0.000 0.996 48 V HN 0.558 nan 8.190 nan 0.000 0.426 49 L N 5.586 126.840 121.223 0.052 0.000 2.399 49 L HA 0.758 5.098 4.340 -0.000 0.000 0.266 49 L C -0.050 176.864 176.870 0.073 0.000 1.114 49 L CA -0.773 54.100 54.840 0.055 0.000 0.804 49 L CB 1.448 43.537 42.059 0.050 0.000 1.146 49 L HN 0.545 nan 8.230 nan 0.000 0.451 50 V N -0.468 119.496 119.914 0.084 0.000 2.735 50 V HA 0.695 4.815 4.120 -0.000 0.000 0.310 50 V C -1.172 175.036 176.094 0.190 0.000 1.061 50 V CA -0.659 61.699 62.300 0.097 0.000 0.913 50 V CB 1.938 33.782 31.823 0.035 0.000 1.005 50 V HN 0.618 nan 8.190 nan 0.000 0.428 51 F N 2.554 122.505 119.950 0.001 0.000 2.619 51 F HA 0.771 5.298 4.527 -0.000 0.000 0.308 51 F C -0.878 174.929 175.800 0.011 0.000 1.097 51 F CA -0.175 57.829 58.000 0.006 0.000 0.953 51 F CB 2.190 41.198 39.000 0.013 0.000 1.287 51 F HN 0.846 nan 8.300 nan 0.000 0.446 52 Q N 3.407 122.687 119.800 -0.866 0.000 2.377 52 Q HA 0.622 4.962 4.340 -0.000 0.000 0.279 52 Q C -1.954 173.579 176.000 -0.778 0.000 1.049 52 Q CA -0.380 55.077 55.803 -0.577 0.000 0.825 52 Q CB 2.526 31.103 28.738 -0.268 0.000 1.401 52 Q HN 0.823 nan 8.270 nan 0.000 0.404 53 S N 1.591 117.095 115.700 -0.326 0.000 2.565 53 S HA 0.458 4.928 4.470 -0.000 0.000 0.269 53 S C -0.417 174.194 174.600 0.019 0.000 1.153 53 S CA -0.407 57.735 58.200 -0.096 0.000 0.835 53 S CB 1.089 64.384 63.200 0.159 0.000 1.122 53 S HN 0.690 nan 8.310 nan 0.000 0.462 54 N N 0.695 119.427 118.700 0.054 0.000 2.388 54 N HA 0.118 4.858 4.740 -0.000 0.000 0.176 54 N C -0.142 175.453 175.510 0.142 0.000 1.062 54 N CA 0.544 53.616 53.050 0.037 0.000 0.895 54 N CB 0.268 38.762 38.487 0.011 0.000 1.018 54 N HN 0.476 nan 8.380 nan 0.000 0.456 55 T N 1.304 115.933 114.554 0.125 0.000 2.729 55 T HA 0.066 4.416 4.350 -0.000 0.000 0.296 55 T C 1.264 175.989 174.700 0.042 0.000 0.928 55 T CA -0.218 61.860 62.100 -0.038 0.000 1.045 55 T CB 1.990 70.511 68.868 -0.579 0.000 0.902 55 T HN 0.132 nan 8.240 nan 0.000 0.500 56 E N 3.468 123.637 120.200 -0.052 0.000 2.068 56 E HA -0.239 4.111 4.350 -0.000 0.000 0.207 56 E C 2.364 178.855 176.600 -0.183 0.000 1.032 56 E CA 1.766 57.978 56.400 -0.312 0.000 0.839 56 E CB -0.382 28.910 29.700 -0.681 0.000 0.758 56 E HN 0.865 nan 8.360 nan 0.000 0.457 57 G N -0.035 108.616 108.800 -0.248 0.000 2.469 57 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 57 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 57 G C 1.233 176.186 174.900 0.087 0.000 1.136 57 G CA 0.947 45.958 45.100 -0.149 0.000 0.759 57 G HN 0.217 nan 8.290 nan 0.000 0.562 58 F N 0.691 120.648 119.950 0.012 0.000 2.259 58 F HA 0.217 4.744 4.527 -0.000 0.000 0.298 58 F C 2.634 178.465 175.800 0.052 0.000 1.088 58 F CA -0.476 57.564 58.000 0.067 0.000 1.358 58 F CB -0.620 38.488 39.000 0.179 0.000 1.040 58 F HN 0.116 nan 8.300 nan 0.000 0.505 59 I N -0.535 120.207 120.570 0.287 0.000 2.394 59 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 59 I C 2.267 178.358 176.117 -0.044 0.000 1.136 59 I CA 1.160 62.569 61.300 0.182 0.000 1.425 59 I CB -0.426 37.703 38.000 0.215 0.000 1.079 59 I HN 0.033 nan 8.210 nan 0.000 0.425 60 I N 0.738 121.250 120.570 -0.097 0.000 2.252 60 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 60 I C 2.063 177.904 176.117 -0.460 0.000 1.102 60 I CA 1.285 62.428 61.300 -0.262 0.000 1.385 60 I CB -0.407 37.437 38.000 -0.260 0.000 1.064 60 I HN 0.201 nan 8.210 nan 0.000 0.414 61 D N 0.530 120.753 120.400 -0.296 0.000 2.144 61 D HA -0.218 4.422 4.640 -0.000 0.000 0.199 61 D C 2.191 178.340 176.300 -0.251 0.000 0.984 61 D CA 1.166 54.998 54.000 -0.280 0.000 0.834 61 D CB -0.235 40.502 40.800 -0.106 0.000 0.955 61 D HN 0.216 nan 8.370 nan 0.000 0.465 62 R N 0.793 121.103 120.500 -0.317 0.000 2.073 62 R HA 0.012 4.352 4.340 -0.000 0.000 0.229 62 R C 2.335 178.482 176.300 -0.255 0.000 1.120 62 R CA 0.688 56.519 56.100 -0.448 0.000 0.967 62 R CB -0.499 29.185 30.300 -1.026 0.000 0.862 62 R HN 0.103 nan 8.270 nan 0.000 0.436 63 I N -0.040 120.417 120.570 -0.189 0.000 2.264 63 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 63 I C 1.968 178.120 176.117 0.059 0.000 1.111 63 I CA 1.720 62.978 61.300 -0.070 0.000 1.382 63 I CB -0.434 37.530 38.000 -0.061 0.000 1.060 63 I HN 0.380 nan 8.210 nan 0.000 0.418 64 H N 0.702 119.719 119.070 -0.087 0.000 2.321 64 H HA -0.175 4.381 4.556 -0.000 0.000 0.300 64 H C 2.207 177.496 175.328 -0.065 0.000 1.087 64 H CA 1.454 57.463 56.048 -0.065 0.000 1.319 64 H CB -0.010 29.720 29.762 -0.053 0.000 1.379 64 H HN 0.519 nan 8.280 nan 0.000 0.501 65 E N 1.152 121.377 120.200 0.041 0.000 2.152 65 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 65 E C 2.449 179.039 176.600 -0.016 0.000 0.983 65 E CA 0.660 57.056 56.400 -0.007 0.000 0.818 65 E CB -0.167 29.504 29.700 -0.048 0.000 0.758 65 E HN 0.389 nan 8.360 nan 0.000 0.467 66 A N 2.167 124.969 122.820 -0.030 0.000 1.927 66 A HA -0.302 4.018 4.320 -0.000 0.000 0.220 66 A C 2.212 179.797 177.584 0.003 0.000 1.185 66 A CA 2.255 54.281 52.037 -0.019 0.000 0.639 66 A CB -0.548 18.436 19.000 -0.027 0.000 0.820 66 A HN 0.175 nan 8.150 nan 0.000 0.451 67 K N -0.090 120.314 120.400 0.008 0.000 1.985 67 K HA -0.093 4.227 4.320 -0.000 0.000 0.210 67 K C 2.095 178.695 176.600 0.001 0.000 1.047 67 K CA 1.842 58.132 56.287 0.004 0.000 0.932 67 K CB -0.346 32.149 32.500 -0.009 0.000 0.716 67 K HN 0.427 nan 8.250 nan 0.000 0.439 68 R N -0.048 120.451 120.500 -0.002 0.000 2.193 68 R HA -0.079 4.261 4.340 -0.000 0.000 0.229 68 R C 1.900 178.199 176.300 -0.001 0.000 1.110 68 R CA 1.286 57.383 56.100 -0.004 0.000 0.988 68 R CB -0.063 30.233 30.300 -0.006 0.000 0.871 68 R HN 0.398 nan 8.270 nan 0.000 0.458 69 Q N -0.538 119.263 119.800 0.001 0.000 2.320 69 Q HA 0.080 4.420 4.340 -0.000 0.000 0.201 69 Q C 0.266 176.274 176.000 0.012 0.000 0.910 69 Q CA 0.225 56.030 55.803 0.004 0.000 0.946 69 Q CB 0.852 29.590 28.738 -0.001 0.000 1.062 69 Q HN 0.462 nan 8.270 nan 0.000 0.503 70 G N 0.683 109.492 108.800 0.015 0.000 2.305 70 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.287 70 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.287 70 G C -0.013 174.910 174.900 0.038 0.000 1.036 70 G CA 0.270 45.386 45.100 0.025 0.000 0.887 70 G HN 0.249 nan 8.290 nan 0.000 0.505 71 V N 0.066 120.003 119.914 0.038 0.000 2.521 71 V HA 0.447 4.567 4.120 -0.000 0.000 0.286 71 V C 1.807 177.947 176.094 0.077 0.000 1.034 71 V CA 1.125 63.459 62.300 0.057 0.000 1.045 71 V CB 1.306 33.157 31.823 0.048 0.000 0.974 71 V HN 0.547 nan 8.190 nan 0.000 0.480 72 G N 3.919 112.786 108.800 0.112 0.000 2.683 72 G HA2 0.100 4.060 3.960 -0.000 0.000 0.213 72 G HA3 0.100 4.060 3.960 -0.000 0.000 0.213 72 G C -0.088 174.942 174.900 0.218 0.000 1.142 72 G CA 0.300 45.492 45.100 0.154 0.000 0.793 72 G HN 0.480 nan 8.290 nan 0.000 0.534 73 F N -1.038 118.920 119.950 0.014 0.000 2.678 73 F HA 0.569 5.096 4.527 0.000 0.000 0.308 73 F C -1.462 174.355 175.800 0.028 0.000 1.118 73 F CA -0.894 57.095 58.000 -0.017 0.000 0.959 73 F CB 2.029 40.993 39.000 -0.060 0.000 1.305 73 F HN -0.158 nan 8.300 nan 0.000 0.443 74 V N 4.155 124.101 119.914 0.053 0.000 2.656 74 V HA 0.593 4.713 4.120 -0.000 0.000 0.307 74 V C -1.172 175.078 176.094 0.259 0.000 1.051 74 V CA -0.849 61.538 62.300 0.145 0.000 0.893 74 V CB 1.950 33.791 31.823 0.029 0.000 0.999 74 V HN 0.533 nan 8.190 nan 0.000 0.426 75 V N 6.095 126.166 119.914 0.262 0.000 2.384 75 V HA 0.564 4.684 4.120 -0.000 0.000 0.287 75 V C -0.381 175.825 176.094 0.187 0.000 1.020 75 V CA -0.453 61.998 62.300 0.252 0.000 0.850 75 V CB 1.659 33.632 31.823 0.250 0.000 0.987 75 V HN 0.737 nan 8.190 nan 0.000 0.436 76 I N 4.668 125.324 120.570 0.143 0.000 2.478 76 I HA 0.509 4.679 4.170 -0.000 0.000 0.287 76 I C -0.717 175.420 176.117 0.032 0.000 1.042 76 I CA -0.422 60.932 61.300 0.090 0.000 1.067 76 I CB 1.648 39.652 38.000 0.007 0.000 1.233 76 I HN 0.603 nan 8.210 nan 0.000 0.431 77 N N 6.225 124.975 118.700 0.084 0.000 2.589 77 N HA 0.365 5.105 4.740 -0.000 0.000 0.232 77 N C 0.424 175.954 175.510 0.034 0.000 1.015 77 N CA -0.103 52.949 53.050 0.003 0.000 0.931 77 N CB 1.728 40.283 38.487 0.112 0.000 1.150 77 N HN 0.741 nan 8.380 nan 0.000 0.512 78 A N 2.626 125.446 122.820 0.000 0.000 2.209 78 A HA 0.306 4.626 4.320 -0.000 0.000 0.212 78 A C 1.450 179.051 177.584 0.030 0.000 1.158 78 A CA 0.776 52.842 52.037 0.048 0.000 0.742 78 A CB -0.944 18.093 19.000 0.060 0.000 0.790 78 A HN 0.917 nan 8.150 nan 0.000 0.472 79 G N -0.603 108.226 108.800 0.047 0.000 2.611 79 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.301 79 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.301 79 G C 1.427 176.360 174.900 0.054 0.000 1.233 79 G CA 1.364 46.496 45.100 0.053 0.000 0.993 79 G HN 1.460 nan 8.290 nan 0.000 0.553 80 A N -1.838 120.970 122.820 -0.019 0.000 2.015 80 A HA 0.192 4.512 4.320 -0.000 0.000 0.219 80 A C 2.152 179.849 177.584 0.189 0.000 1.163 80 A CA 2.398 54.512 52.037 0.129 0.000 0.646 80 A CB -0.455 18.572 19.000 0.045 0.000 0.806 80 A HN 0.814 nan 8.150 nan 0.000 0.448 81 Y N 1.117 121.459 120.300 0.070 0.000 2.403 81 Y HA -0.121 4.429 4.550 -0.000 0.000 0.291 81 Y C 2.682 178.590 175.900 0.013 0.000 1.143 81 Y CA 0.819 58.944 58.100 0.043 0.000 1.257 81 Y CB -1.747 36.724 38.460 0.017 0.000 0.984 81 Y HN 0.303 nan 8.280 nan 0.000 0.550 82 T N -0.672 113.903 114.554 0.034 0.000 2.721 82 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 82 T C 1.297 175.936 174.700 -0.102 0.000 1.038 82 T CA 2.103 64.126 62.100 -0.129 0.000 1.145 82 T CB -0.293 68.342 68.868 -0.390 0.000 0.858 82 T HN 0.557 nan 8.240 nan 0.000 0.459 83 H N -0.172 119.067 119.070 0.281 0.000 2.592 83 H HA 0.226 4.782 4.556 -0.000 0.000 0.265 83 H C 2.253 177.797 175.328 0.360 0.000 0.955 83 H CA 1.447 57.644 56.048 0.249 0.000 1.175 83 H CB 0.177 30.078 29.762 0.233 0.000 1.433 83 H HN 0.567 nan 8.280 nan 0.000 0.537 84 T N -3.163 111.653 114.554 0.437 0.000 2.969 84 T HA 0.083 4.433 4.350 -0.000 0.000 0.258 84 T C 1.019 175.770 174.700 0.085 0.000 0.962 84 T CA -0.209 62.082 62.100 0.320 0.000 0.903 84 T CB 0.006 69.007 68.868 0.222 0.000 1.177 84 T HN 0.019 nan 8.240 nan 0.000 0.511 85 S N 1.764 117.500 115.700 0.060 0.000 2.642 85 S HA 0.387 4.857 4.470 -0.000 0.000 0.309 85 S C 1.109 175.526 174.600 -0.306 0.000 1.125 85 S CA -0.558 57.542 58.200 -0.167 0.000 1.055 85 S CB -0.057 63.047 63.200 -0.161 0.000 1.157 85 S HN 0.280 nan 8.310 nan 0.000 0.513 86 V N 5.192 124.800 119.914 -0.510 0.000 2.970 86 V HA 0.014 4.134 4.120 -0.000 0.000 0.260 86 V C 2.448 178.395 176.094 -0.245 0.000 1.100 86 V CA 1.817 63.826 62.300 -0.486 0.000 1.122 86 V CB -1.004 30.511 31.823 -0.514 0.000 0.721 86 V HN 0.835 nan 8.190 nan 0.000 0.483 87 G N 0.539 109.208 108.800 -0.219 0.000 2.453 87 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 87 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.215 87 G C 1.541 176.360 174.900 -0.135 0.000 1.201 87 G CA 0.978 45.983 45.100 -0.160 0.000 0.784 87 G HN 0.459 nan 8.290 nan 0.000 0.545 88 I N 0.796 121.275 120.570 -0.153 0.000 2.185 88 I HA -0.270 3.900 4.170 -0.000 0.000 0.246 88 I C 2.852 178.886 176.117 -0.139 0.000 1.088 88 I CA 1.687 62.907 61.300 -0.132 0.000 1.347 88 I CB -0.267 37.671 38.000 -0.103 0.000 1.041 88 I HN 0.187 nan 8.210 nan 0.000 0.415 89 R N 1.104 121.537 120.500 -0.111 0.000 2.073 89 R HA -0.218 4.122 4.340 -0.000 0.000 0.234 89 R C 1.734 178.008 176.300 -0.044 0.000 1.134 89 R CA 2.238 58.297 56.100 -0.067 0.000 0.952 89 R CB -0.323 29.986 30.300 0.015 0.000 0.850 89 R HN 0.255 nan 8.270 nan 0.000 0.433 90 D N 0.239 120.612 120.400 -0.045 0.000 2.264 90 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 90 D C 1.590 177.892 176.300 0.004 0.000 0.966 90 D CA 1.250 55.239 54.000 -0.017 0.000 0.864 90 D CB 0.027 40.809 40.800 -0.029 0.000 0.933 90 D HN 0.451 nan 8.370 nan 0.000 0.499 91 A N 0.042 122.860 122.820 -0.004 0.000 1.898 91 A HA -0.024 4.296 4.320 -0.000 0.000 0.214 91 A C 2.278 179.874 177.584 0.019 0.000 1.183 91 A CA 0.534 52.608 52.037 0.063 0.000 0.622 91 A CB -0.539 18.476 19.000 0.026 0.000 0.824 91 A HN 0.178 nan 8.150 nan 0.000 0.444 92 L N -0.432 120.753 121.223 -0.063 0.000 2.017 92 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 92 L C 2.537 179.423 176.870 0.026 0.000 1.073 92 L CA 1.167 55.960 54.840 -0.078 0.000 0.745 92 L CB -0.568 41.305 42.059 -0.309 0.000 0.894 92 L HN 0.353 nan 8.230 nan 0.000 0.432 93 L N -0.607 120.643 121.223 0.045 0.000 2.083 93 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 93 L C 2.610 179.496 176.870 0.028 0.000 1.083 93 L CA 1.371 56.247 54.840 0.059 0.000 0.752 93 L CB -1.125 40.969 42.059 0.059 0.000 0.899 93 L HN 0.345 nan 8.230 nan 0.000 0.433 94 G N -0.598 108.208 108.800 0.011 0.000 2.421 94 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 94 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 94 G C 1.635 176.513 174.900 -0.037 0.000 1.143 94 G CA 1.139 46.229 45.100 -0.016 0.000 0.784 94 G HN 0.454 nan 8.290 nan 0.000 0.541 95 T N -2.838 111.703 114.554 -0.023 0.000 3.057 95 T HA 0.462 4.812 4.350 -0.000 0.000 0.254 95 T C 1.584 176.284 174.700 -0.001 0.000 1.094 95 T CA 1.036 63.121 62.100 -0.025 0.000 1.088 95 T CB 0.141 69.006 68.868 -0.005 0.000 0.934 95 T HN 1.383 nan 8.240 nan 0.000 0.497 96 A N 0.808 123.637 122.820 0.015 0.000 3.061 96 A HA -0.090 4.229 4.320 -0.000 0.000 0.244 96 A C 0.188 177.789 177.584 0.029 0.000 1.357 96 A CA 0.462 52.516 52.037 0.029 0.000 0.889 96 A CB -2.804 16.211 19.000 0.024 0.000 1.092 96 A HN 0.701 nan 8.150 nan 0.000 0.694 97 I N 0.971 121.554 120.570 0.022 0.000 2.352 97 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 97 I C -1.816 174.267 176.117 -0.056 0.000 1.036 97 I CA -2.182 59.112 61.300 -0.009 0.000 1.336 97 I CB 0.796 38.787 38.000 -0.015 0.000 1.407 97 I HN 0.085 nan 8.210 nan 0.000 0.497 98 P HA 0.196 nan 4.420 nan 0.000 0.269 98 P C -0.935 175.811 177.300 -0.923 0.000 1.215 98 P CA 0.049 62.843 63.100 -0.512 0.000 0.780 98 P CB 0.382 31.680 31.700 -0.669 0.000 0.898 99 F N -0.443 119.002 119.950 -0.842 0.000 2.662 99 F HA 0.753 5.280 4.527 0.000 0.000 0.312 99 F C -1.572 174.041 175.800 -0.311 0.000 1.113 99 F CA -1.434 56.156 58.000 -0.682 0.000 0.951 99 F CB 0.991 39.796 39.000 -0.325 0.000 1.344 99 F HN 0.036 nan 8.300 nan 0.000 0.462 100 I N 1.478 122.124 120.570 0.126 0.000 2.465 100 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 100 I C -0.839 175.384 176.117 0.177 0.000 1.014 100 I CA -0.698 60.662 61.300 0.101 0.000 1.093 100 I CB 2.043 40.128 38.000 0.143 0.000 1.267 100 I HN 0.781 nan 8.210 nan 0.000 0.431 101 E N 6.218 126.479 120.200 0.101 0.000 2.194 101 E HA 0.448 4.798 4.350 -0.000 0.000 0.284 101 E C -1.541 174.964 176.600 -0.158 0.000 1.035 101 E CA -0.458 55.954 56.400 0.020 0.000 0.836 101 E CB 1.306 31.047 29.700 0.068 0.000 1.070 101 E HN 0.366 nan 8.360 nan 0.000 0.401 102 V N 5.547 125.288 119.914 -0.289 0.000 2.513 102 V HA 0.299 4.419 4.120 -0.000 0.000 0.299 102 V C -0.587 175.142 176.094 -0.610 0.000 1.035 102 V CA -0.769 61.289 62.300 -0.402 0.000 0.889 102 V CB 1.702 33.228 31.823 -0.495 0.000 0.988 102 V HN 0.710 nan 8.190 nan 0.000 0.440 103 H N 4.756 123.751 119.070 -0.125 0.000 2.658 103 H HA 0.452 5.008 4.556 -0.000 0.000 0.337 103 H C 0.817 176.096 175.328 -0.081 0.000 1.009 103 H CA -0.529 55.475 56.048 -0.072 0.000 1.231 103 H CB 2.122 31.864 29.762 -0.034 0.000 1.508 103 H HN 0.511 nan 8.280 nan 0.000 0.517 104 I N 1.459 122.059 120.570 0.051 0.000 2.264 104 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 104 I C 1.293 177.457 176.117 0.077 0.000 1.111 104 I CA 1.447 62.781 61.300 0.057 0.000 1.382 104 I CB 0.117 38.194 38.000 0.128 0.000 1.060 104 I HN 0.503 nan 8.210 nan 0.000 0.418 105 T N -2.424 112.182 114.554 0.087 0.000 2.949 105 T HA 0.263 4.613 4.350 -0.000 0.000 0.287 105 T C -0.007 174.715 174.700 0.036 0.000 1.034 105 T CA -0.853 61.282 62.100 0.058 0.000 1.018 105 T CB 1.565 70.460 68.868 0.044 0.000 1.135 105 T HN -0.069 nan 8.240 nan 0.000 0.532 106 N N 1.619 120.328 118.700 0.015 0.000 2.508 106 N HA 0.074 4.814 4.740 -0.000 0.000 0.253 106 N C 1.640 177.093 175.510 -0.095 0.000 1.145 106 N CA -0.368 52.677 53.050 -0.007 0.000 0.973 106 N CB 0.065 38.568 38.487 0.026 0.000 1.305 106 N HN 0.636 nan 8.380 nan 0.000 0.506 107 V N 1.606 121.389 119.914 -0.219 0.000 2.636 107 V HA -0.287 3.833 4.120 -0.000 0.000 0.258 107 V C 1.273 177.158 176.094 -0.348 0.000 1.092 107 V CA 1.709 63.802 62.300 -0.345 0.000 1.110 107 V CB -1.241 30.258 31.823 -0.540 0.000 0.685 107 V HN 0.609 nan 8.190 nan 0.000 0.481 108 H N -0.066 118.939 119.070 -0.108 0.000 2.529 108 H HA 0.049 4.605 4.556 -0.000 0.000 0.277 108 H C 2.322 177.577 175.328 -0.122 0.000 0.999 108 H CA 1.221 57.115 56.048 -0.257 0.000 1.256 108 H CB -0.110 29.465 29.762 -0.312 0.000 1.402 108 H HN 0.476 nan 8.280 nan 0.000 0.566 109 Q N 0.067 119.868 119.800 0.001 0.000 2.488 109 Q HA 0.041 4.381 4.340 -0.000 0.000 0.211 109 Q C 0.481 176.485 176.000 0.006 0.000 0.967 109 Q CA 0.528 56.337 55.803 0.010 0.000 0.926 109 Q CB 0.433 29.167 28.738 -0.008 0.000 0.992 109 Q HN 0.377 nan 8.270 nan 0.000 0.506 110 R N -0.029 120.466 120.500 -0.008 0.000 2.843 110 R HA 0.240 4.580 4.340 -0.000 0.000 0.232 110 R C -0.493 175.678 176.300 -0.215 0.000 1.305 110 R CA -0.894 55.134 56.100 -0.120 0.000 1.096 110 R CB 0.649 30.834 30.300 -0.192 0.000 1.455 110 R HN -0.003 nan 8.270 nan 0.000 0.520 111 E N 2.327 122.289 120.200 -0.397 0.000 2.568 111 E HA -0.101 4.249 4.350 -0.000 0.000 0.262 111 E C -1.712 174.397 176.600 -0.818 0.000 0.961 111 E CA -0.446 55.631 56.400 -0.538 0.000 0.945 111 E CB 0.005 29.314 29.700 -0.652 0.000 0.924 111 E HN 0.287 nan 8.360 nan 0.000 0.467 112 P HA -0.273 nan 4.420 nan 0.000 0.220 112 P C 1.120 177.989 177.300 -0.718 0.000 1.155 112 P CA 1.542 64.126 63.100 -0.861 0.000 0.880 112 P CB -0.226 31.285 31.700 -0.316 0.000 0.790 113 F N -0.208 119.525 119.950 -0.362 0.000 2.307 113 F HA -0.071 4.456 4.527 0.000 0.000 0.301 113 F C 1.837 177.430 175.800 -0.346 0.000 1.076 113 F CA 0.864 58.702 58.000 -0.269 0.000 1.383 113 F CB -1.433 37.456 39.000 -0.186 0.000 1.055 113 F HN -0.199 nan 8.300 nan 0.000 0.526 114 R N -0.350 119.636 120.500 -0.855 0.000 2.317 114 R HA 0.090 4.430 4.340 -0.000 0.000 0.208 114 R C 1.474 177.648 176.300 -0.211 0.000 0.914 114 R CA 0.511 56.146 56.100 -0.774 0.000 1.060 114 R CB -0.569 29.227 30.300 -0.839 0.000 1.015 114 R HN 0.565 nan 8.270 nan 0.000 0.498 115 H N -0.446 118.501 119.070 -0.205 0.000 2.462 115 H HA -0.003 4.553 4.556 0.000 0.000 0.292 115 H C 0.366 175.722 175.328 0.047 0.000 1.049 115 H CA -0.012 56.007 56.048 -0.048 0.000 1.334 115 H CB 0.282 30.069 29.762 0.041 0.000 1.404 115 H HN -0.055 nan 8.280 nan 0.000 0.544 116 Q N 1.254 121.145 119.800 0.152 0.000 2.314 116 Q HA 0.204 4.544 4.340 -0.000 0.000 0.258 116 Q C -0.421 175.668 176.000 0.150 0.000 0.954 116 Q CA -0.085 55.772 55.803 0.091 0.000 0.890 116 Q CB 1.596 30.338 28.738 0.008 0.000 1.210 116 Q HN 0.132 nan 8.270 nan 0.000 0.410 117 S N 1.806 117.517 115.700 0.018 0.000 2.536 117 S HA 0.446 4.916 4.470 -0.000 0.000 0.287 117 S C -0.724 173.812 174.600 -0.106 0.000 1.101 117 S CA -0.558 57.650 58.200 0.013 0.000 0.950 117 S CB 0.481 63.744 63.200 0.106 0.000 1.056 117 S HN 0.601 nan 8.310 nan 0.000 0.481 118 Y N 3.362 123.716 120.300 0.090 0.000 2.466 118 Y HA 0.353 4.903 4.550 -0.000 0.000 0.272 118 Y C 1.359 177.318 175.900 0.098 0.000 1.169 118 Y CA 0.224 58.372 58.100 0.080 0.000 1.285 118 Y CB 0.066 38.559 38.460 0.054 0.000 1.078 118 Y HN 0.535 nan 8.280 nan 0.000 0.523 119 L N -2.215 119.158 121.223 0.250 0.000 2.316 119 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 119 L C 2.205 179.247 176.870 0.287 0.000 1.070 119 L CA 0.504 55.528 54.840 0.306 0.000 0.820 119 L CB -0.505 41.725 42.059 0.284 0.000 0.992 119 L HN -0.035 nan 8.230 nan 0.000 0.466 120 S N 1.054 116.863 115.700 0.182 0.000 2.372 120 S HA -0.220 4.250 4.470 -0.000 0.000 0.227 120 S C 1.529 176.164 174.600 0.060 0.000 1.044 120 S CA 1.922 60.189 58.200 0.110 0.000 1.050 120 S CB -0.562 62.699 63.200 0.101 0.000 0.901 120 S HN 0.608 nan 8.310 nan 0.000 0.447 121 D N 0.678 121.121 120.400 0.073 0.000 2.348 121 D HA -0.078 4.562 4.640 -0.000 0.000 0.216 121 D C 1.287 177.604 176.300 0.029 0.000 0.970 121 D CA 0.708 54.734 54.000 0.043 0.000 0.889 121 D CB -0.104 40.727 40.800 0.052 0.000 0.912 121 D HN 0.223 nan 8.370 nan 0.000 0.524 122 K N 0.316 120.753 120.400 0.061 0.000 2.354 122 K HA 0.328 4.648 4.320 -0.000 0.000 0.194 122 K C 0.835 177.257 176.600 -0.296 0.000 1.045 122 K CA -0.025 56.275 56.287 0.022 0.000 1.026 122 K CB 0.411 33.038 32.500 0.212 0.000 0.866 122 K HN 0.196 nan 8.250 nan 0.000 0.530 123 A N 0.954 123.515 122.820 -0.431 0.000 2.425 123 A HA 0.198 4.518 4.320 -0.000 0.000 0.242 123 A C 1.588 178.851 177.584 -0.535 0.000 1.077 123 A CA -0.224 51.239 52.037 -0.957 0.000 0.781 123 A CB 0.481 19.212 19.000 -0.449 0.000 1.020 123 A HN -0.077 nan 8.150 nan 0.000 0.494 124 V N 0.963 120.555 119.914 -0.537 0.000 2.379 124 V HA 0.148 4.268 4.120 -0.000 0.000 0.245 124 V C 1.335 177.312 176.094 -0.195 0.000 1.044 124 V CA 2.202 64.366 62.300 -0.227 0.000 1.036 124 V CB -1.072 30.720 31.823 -0.051 0.000 0.664 124 V HN 1.111 nan 8.190 nan 0.000 0.453 125 A N -1.111 121.568 122.820 -0.235 0.000 2.569 125 A HA 0.758 5.078 4.320 -0.000 0.000 0.290 125 A C -1.439 176.065 177.584 -0.132 0.000 1.136 125 A CA -0.411 51.506 52.037 -0.199 0.000 0.710 125 A CB 2.146 20.970 19.000 -0.294 0.000 1.303 125 A HN 0.002 nan 8.150 nan 0.000 0.413 126 V N 1.385 121.249 119.914 -0.083 0.000 2.447 126 V HA 0.409 4.529 4.120 -0.000 0.000 0.292 126 V C -0.758 175.321 176.094 -0.025 0.000 1.021 126 V CA -0.026 62.258 62.300 -0.025 0.000 0.850 126 V CB 1.034 32.884 31.823 0.046 0.000 1.005 126 V HN 0.668 nan 8.190 nan 0.000 0.426 127 I N 4.437 124.976 120.570 -0.051 0.000 2.392 127 I HA 0.681 4.851 4.170 -0.000 0.000 0.295 127 I C -0.217 175.893 176.117 -0.011 0.000 0.985 127 I CA -0.426 60.845 61.300 -0.049 0.000 1.221 127 I CB 1.686 39.622 38.000 -0.108 0.000 1.366 127 I HN 0.758 nan 8.210 nan 0.000 0.467 128 C N 4.410 123.734 119.300 0.040 0.000 2.968 128 C HA 0.666 5.126 4.460 -0.000 0.000 0.389 128 C C 0.556 175.594 174.990 0.080 0.000 1.068 128 C CA 0.287 59.366 59.018 0.102 0.000 1.272 128 C CB 0.154 28.015 27.740 0.201 0.000 1.711 128 C HN 1.201 nan 8.230 nan 0.000 0.501 129 G N 3.909 112.748 108.800 0.066 0.000 2.159 129 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.227 129 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.227 129 G C 0.072 175.011 174.900 0.064 0.000 0.986 129 G CA 0.319 45.455 45.100 0.059 0.000 0.651 129 G HN 1.406 nan 8.290 nan 0.000 0.523 130 L N 1.451 122.712 121.223 0.063 0.000 2.629 130 L HA 0.556 4.896 4.340 -0.000 0.000 0.230 130 L C 1.807 178.760 176.870 0.139 0.000 1.151 130 L CA 1.667 56.571 54.840 0.106 0.000 0.924 130 L CB -0.598 41.521 42.059 0.100 0.000 1.137 130 L HN 1.504 nan 8.230 nan 0.000 0.457 131 G N -0.536 108.324 108.800 0.101 0.000 2.564 131 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.273 131 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.273 131 G C 0.924 175.906 174.900 0.137 0.000 1.242 131 G CA 0.745 45.915 45.100 0.117 0.000 0.951 131 G HN 0.590 nan 8.290 nan 0.000 0.564 132 V N -2.793 117.238 119.914 0.195 0.000 2.759 132 V HA 0.003 4.123 4.120 -0.000 0.000 0.256 132 V C 2.274 178.548 176.094 0.300 0.000 1.080 132 V CA 2.616 65.093 62.300 0.295 0.000 1.101 132 V CB -1.064 30.907 31.823 0.247 0.000 0.698 132 V HN 1.083 nan 8.190 nan 0.000 0.477 133 Y N 3.150 123.514 120.300 0.107 0.000 2.403 133 Y HA 0.089 4.639 4.550 -0.000 0.000 0.291 133 Y C 2.273 178.206 175.900 0.055 0.000 1.143 133 Y CA 0.807 58.956 58.100 0.082 0.000 1.257 133 Y CB -0.809 37.683 38.460 0.053 0.000 0.984 133 Y HN 0.258 nan 8.280 nan 0.000 0.550 134 G N -0.114 108.642 108.800 -0.072 0.000 2.529 134 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.219 134 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.219 134 G C 1.366 176.099 174.900 -0.279 0.000 1.177 134 G CA 1.549 46.511 45.100 -0.230 0.000 0.773 134 G HN 0.525 nan 8.290 nan 0.000 0.573 135 Y N 1.110 121.369 120.300 -0.070 0.000 2.114 135 Y HA -0.154 4.396 4.550 -0.000 0.000 0.282 135 Y C 3.384 179.227 175.900 -0.095 0.000 1.165 135 Y CA 1.758 59.827 58.100 -0.051 0.000 1.148 135 Y CB -1.036 37.419 38.460 -0.008 0.000 0.972 135 Y HN 0.146 nan 8.280 nan 0.000 0.504 136 T N -0.381 114.167 114.554 -0.010 0.000 2.821 136 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 136 T C 2.157 176.743 174.700 -0.189 0.000 1.046 136 T CA 1.232 63.291 62.100 -0.069 0.000 1.139 136 T CB -0.536 68.321 68.868 -0.018 0.000 0.871 136 T HN 0.463 nan 8.240 nan 0.000 0.454 137 A N 1.166 123.746 122.820 -0.401 0.000 1.970 137 A HA 0.377 4.697 4.320 -0.000 0.000 0.216 137 A C 2.599 180.119 177.584 -0.106 0.000 1.170 137 A CA 1.387 53.240 52.037 -0.307 0.000 0.645 137 A CB -0.875 17.875 19.000 -0.416 0.000 0.816 137 A HN 0.473 nan 8.150 nan 0.000 0.447 138 A N 0.164 122.928 122.820 -0.094 0.000 1.902 138 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 138 A C 2.074 179.679 177.584 0.034 0.000 1.181 138 A CA 1.526 53.560 52.037 -0.005 0.000 0.623 138 A CB -0.564 18.439 19.000 0.005 0.000 0.818 138 A HN 0.478 nan 8.150 nan 0.000 0.443 139 I N -0.705 119.878 120.570 0.021 0.000 2.315 139 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 139 I C 2.417 178.517 176.117 -0.029 0.000 1.117 139 I CA 0.989 62.294 61.300 0.008 0.000 1.404 139 I CB -0.267 37.756 38.000 0.038 0.000 1.071 139 I HN 0.212 nan 8.210 nan 0.000 0.419 140 E N 0.279 120.470 120.200 -0.014 0.000 2.118 140 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 140 E C 1.900 178.476 176.600 -0.040 0.000 0.992 140 E CA 1.462 57.852 56.400 -0.016 0.000 0.804 140 E CB -0.329 29.375 29.700 0.007 0.000 0.741 140 E HN 0.556 nan 8.360 nan 0.000 0.458 141 Y N 0.726 120.949 120.300 -0.129 0.000 2.153 141 Y HA -0.083 4.467 4.550 -0.000 0.000 0.289 141 Y C 2.205 177.927 175.900 -0.297 0.000 1.127 141 Y CA 1.587 59.600 58.100 -0.144 0.000 1.131 141 Y CB -0.666 37.734 38.460 -0.099 0.000 0.995 141 Y HN 0.007 nan 8.280 nan 0.000 0.505 142 A N 1.074 123.668 122.820 -0.376 0.000 1.882 142 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 142 A C 2.269 179.549 177.584 -0.507 0.000 1.253 142 A CA 2.671 54.139 52.037 -0.948 0.000 0.664 142 A CB -1.541 17.091 19.000 -0.613 0.000 0.838 142 A HN 0.595 nan 8.150 nan 0.000 0.460 143 L N -1.307 119.761 121.223 -0.258 0.000 2.261 143 L HA -0.179 4.161 4.340 -0.000 0.000 0.216 143 L C 1.250 178.037 176.870 -0.137 0.000 1.114 143 L CA 1.432 56.187 54.840 -0.142 0.000 0.777 143 L CB -0.460 41.551 42.059 -0.081 0.000 0.910 143 L HN 0.427 nan 8.230 nan 0.000 0.440 144 N N -1.876 116.701 118.700 -0.204 0.000 2.251 144 N HA 0.045 4.785 4.740 -0.000 0.000 0.217 144 N C -0.488 174.886 175.510 -0.227 0.000 1.124 144 N CA -0.180 52.753 53.050 -0.195 0.000 0.843 144 N CB 0.259 38.625 38.487 -0.202 0.000 1.024 144 N HN 0.205 nan 8.380 nan 0.000 0.501 145 Y N 0.964 121.046 120.300 -0.363 0.000 2.352 145 Y HA 0.314 4.864 4.550 -0.000 0.000 0.326 145 Y C -0.226 175.602 175.900 -0.120 0.000 1.166 145 Y CA -0.863 57.053 58.100 -0.305 0.000 1.182 145 Y CB 0.832 39.092 38.460 -0.335 0.000 1.216 145 Y HN -0.013 nan 8.280 nan 0.000 0.474 146 Q N 6.116 125.668 119.800 -0.414 0.000 2.314 146 Q HA 0.227 4.567 4.340 -0.000 0.000 0.257 146 Q C -0.255 175.710 176.000 -0.057 0.000 0.975 146 Q CA -0.378 55.303 55.803 -0.204 0.000 0.933 146 Q CB 1.440 30.041 28.738 -0.228 0.000 1.195 146 Q HN 0.765 nan 8.270 nan 0.000 0.426 147 L N 0.000 121.269 121.223 0.077 0.000 2.949 147 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 147 L CA 0.000 54.923 54.840 0.139 0.000 0.813 147 L CB 0.000 42.117 42.059 0.096 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502