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 2eth_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXDALEIFKT LFSLVXRFSS YLPSNEEISD XKTTELYAFL YVALFGPKKX DATA SEQUENCE KEIAEFLSTT KSNVTNVVDS LEKRGLVVRE XDPVDRRTYR VVLTEKGKEI DATA SEQUENCE FGEILSNFES LLKSVLEKFS EEDFKVVSEG FNRXVEALSR E 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 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.335 175.328 0.012 0.000 0.993 0 H CA 0.000 56.053 56.048 0.009 0.000 1.023 0 H CB 0.000 29.767 29.762 0.008 0.000 1.292 3 A N 2.592 125.475 122.820 0.105 0.000 1.908 3 A HA -0.032 4.287 4.320 -0.000 0.000 0.218 3 A C 2.606 180.287 177.584 0.162 0.000 1.181 3 A CA 2.734 54.836 52.037 0.108 0.000 0.627 3 A CB -1.179 17.876 19.000 0.092 0.000 0.818 3 A HN 0.977 nan 8.150 nan 0.000 0.445 4 L N -1.090 120.211 121.223 0.130 0.000 2.093 4 L HA 0.149 4.488 4.340 -0.000 0.000 0.208 4 L C 2.722 179.660 176.870 0.114 0.000 1.085 4 L CA 2.779 57.684 54.840 0.107 0.000 0.755 4 L CB -2.343 39.729 42.059 0.022 0.000 0.904 4 L HN 0.741 nan 8.230 nan 0.000 0.435 5 E N 0.459 120.718 120.200 0.099 0.000 2.038 5 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 5 E C 1.993 178.665 176.600 0.120 0.000 1.000 5 E CA 1.869 58.322 56.400 0.088 0.000 0.803 5 E CB -0.814 28.930 29.700 0.075 0.000 0.750 5 E HN 0.845 nan 8.360 nan 0.000 0.448 6 I N -0.614 120.036 120.570 0.134 0.000 2.315 6 I HA -0.039 4.131 4.170 -0.000 0.000 0.248 6 I C 2.371 178.608 176.117 0.201 0.000 1.117 6 I CA 0.950 62.330 61.300 0.134 0.000 1.404 6 I CB -0.281 37.777 38.000 0.096 0.000 1.071 6 I HN 0.318 nan 8.210 nan 0.000 0.419 7 F N 2.086 122.071 119.950 0.057 0.000 2.069 7 F HA -0.260 4.269 4.527 0.002 0.000 0.298 7 F C 2.544 178.403 175.800 0.099 0.000 1.113 7 F CA 1.807 59.849 58.000 0.070 0.000 1.214 7 F CB -0.616 38.407 39.000 0.038 0.000 0.978 7 F HN -0.045 nan 8.300 nan 0.000 0.474 8 K N -0.678 119.914 120.400 0.319 0.000 2.044 8 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 8 K C 1.892 178.631 176.600 0.232 0.000 1.049 8 K CA 2.268 58.664 56.287 0.183 0.000 0.927 8 K CB -0.396 32.141 32.500 0.062 0.000 0.713 8 K HN 0.306 nan 8.250 nan 0.000 0.443 9 T N 1.124 115.788 114.554 0.183 0.000 2.867 9 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 9 T C 2.164 176.953 174.700 0.149 0.000 1.057 9 T CA 1.444 63.627 62.100 0.138 0.000 1.136 9 T CB -0.644 68.285 68.868 0.102 0.000 0.874 9 T HN 0.295 nan 8.240 nan 0.000 0.466 10 L N 0.573 121.913 121.223 0.195 0.000 2.017 10 L HA 0.169 4.509 4.340 -0.000 0.000 0.208 10 L C 2.432 179.435 176.870 0.221 0.000 1.073 10 L CA 2.155 57.104 54.840 0.181 0.000 0.745 10 L CB -1.980 40.164 42.059 0.142 0.000 0.894 10 L HN 0.399 nan 8.230 nan 0.000 0.432 11 F N 1.102 121.169 119.950 0.195 0.000 2.102 11 F HA -0.217 4.305 4.527 -0.009 0.000 0.298 11 F C 2.860 178.710 175.800 0.083 0.000 1.105 11 F CA 1.905 60.012 58.000 0.179 0.000 1.239 11 F CB -0.288 38.848 39.000 0.227 0.000 0.991 11 F HN 0.268 nan 8.300 nan 0.000 0.474 12 S N 0.815 116.626 115.700 0.184 0.000 2.374 12 S HA -0.249 4.221 4.470 -0.000 0.000 0.227 12 S C 1.863 176.391 174.600 -0.120 0.000 1.037 12 S CA 1.480 59.696 58.200 0.027 0.000 1.024 12 S CB -0.898 62.343 63.200 0.068 0.000 0.861 12 S HN 0.343 nan 8.310 nan 0.000 0.456 13 L N 1.913 123.070 121.223 -0.110 0.000 1.994 13 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 13 L C 1.357 177.985 176.870 -0.403 0.000 1.071 13 L CA 1.197 55.867 54.840 -0.284 0.000 0.745 13 L CB -0.934 41.029 42.059 -0.161 0.000 0.892 13 L HN 0.129 nan 8.230 nan 0.000 0.431 17 F N 2.174 122.083 119.950 -0.069 0.000 2.216 17 F HA 0.021 4.551 4.527 0.006 0.000 0.300 17 F C 2.755 178.534 175.800 -0.035 0.000 1.085 17 F CA 1.848 59.883 58.000 0.058 0.000 1.326 17 F CB -0.606 38.438 39.000 0.072 0.000 1.027 17 F HN 0.359 nan 8.300 nan 0.000 0.497 18 S N -0.029 115.709 115.700 0.062 0.000 2.374 18 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 18 S C 2.234 176.809 174.600 -0.042 0.000 1.037 18 S CA 1.797 60.000 58.200 0.004 0.000 1.024 18 S CB -0.564 62.600 63.200 -0.059 0.000 0.861 18 S HN 0.466 nan 8.310 nan 0.000 0.456 19 S N -0.733 114.862 115.700 -0.175 0.000 2.555 19 S HA 0.056 4.526 4.470 -0.000 0.000 0.230 19 S C 1.091 175.592 174.600 -0.164 0.000 0.978 19 S CA 0.288 58.357 58.200 -0.219 0.000 0.934 19 S CB -0.494 62.500 63.200 -0.343 0.000 0.766 19 S HN 0.650 nan 8.310 nan 0.000 0.533 20 Y N 0.518 120.836 120.300 0.030 0.000 2.449 20 Y HA 0.556 5.108 4.550 0.003 0.000 0.254 20 Y C 0.330 176.230 175.900 -0.000 0.000 1.140 20 Y CA -1.286 56.824 58.100 0.016 0.000 1.272 20 Y CB 0.141 38.628 38.460 0.045 0.000 1.114 20 Y HN 0.256 nan 8.280 nan 0.000 0.525 21 L N 2.557 123.864 121.223 0.141 0.000 2.318 21 L HA 0.575 4.915 4.340 -0.000 0.000 0.277 21 L C -2.704 174.202 176.870 0.060 0.000 1.008 21 L CA -2.319 52.574 54.840 0.088 0.000 0.846 21 L CB 0.710 42.828 42.059 0.097 0.000 1.220 21 L HN -0.224 nan 8.230 nan 0.000 0.423 22 P HA 0.095 nan 4.420 nan 0.000 0.264 22 P C -0.489 176.833 177.300 0.036 0.000 1.179 22 P CA 0.075 63.195 63.100 0.033 0.000 0.763 22 P CB 0.418 32.132 31.700 0.023 0.000 0.806 23 S N 1.802 117.520 115.700 0.029 0.000 2.641 23 S HA 0.419 4.889 4.470 -0.000 0.000 0.261 23 S C -0.027 174.590 174.600 0.029 0.000 1.257 23 S CA -0.395 57.824 58.200 0.030 0.000 0.983 23 S CB 0.475 63.689 63.200 0.024 0.000 0.990 23 S HN 0.589 nan 8.310 nan 0.000 0.572 24 N N -1.145 117.572 118.700 0.029 0.000 2.493 24 N HA 0.358 5.097 4.740 -0.000 0.000 0.279 24 N C 0.079 175.600 175.510 0.018 0.000 1.082 24 N CA 0.243 53.308 53.050 0.025 0.000 0.963 24 N CB 1.123 39.631 38.487 0.035 0.000 1.627 24 N HN 0.688 nan 8.380 nan 0.000 0.499 25 E N 1.738 121.945 120.200 0.011 0.000 2.204 25 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 25 E C 1.026 177.625 176.600 -0.002 0.000 0.989 25 E CA 1.579 57.983 56.400 0.006 0.000 0.824 25 E CB -0.451 29.251 29.700 0.004 0.000 0.756 25 E HN 0.765 nan 8.360 nan 0.000 0.477 26 E N -0.464 119.729 120.200 -0.012 0.000 2.033 26 E HA 0.094 4.444 4.350 -0.000 0.000 0.189 26 E C 2.371 178.951 176.600 -0.032 0.000 0.979 26 E CA 1.479 57.857 56.400 -0.036 0.000 0.802 26 E CB -0.437 29.220 29.700 -0.071 0.000 0.763 26 E HN 0.614 nan 8.360 nan 0.000 0.449 27 I N 0.796 121.358 120.570 -0.014 0.000 2.248 27 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 27 I C 2.406 178.541 176.117 0.030 0.000 1.107 27 I CA 2.465 63.775 61.300 0.016 0.000 1.373 27 I CB -1.700 36.334 38.000 0.056 0.000 1.055 27 I HN 0.310 nan 8.210 nan 0.000 0.418 28 S N -0.605 115.111 115.700 0.028 0.000 2.453 28 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 28 S C 1.098 175.715 174.600 0.029 0.000 1.005 28 S CA 0.847 59.068 58.200 0.034 0.000 0.949 28 S CB -0.483 62.735 63.200 0.031 0.000 0.774 28 S HN 0.829 nan 8.310 nan 0.000 0.510 32 T N -2.865 111.741 114.554 0.087 0.000 2.684 32 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 32 T C 1.834 176.622 174.700 0.146 0.000 1.036 32 T CA 2.328 64.486 62.100 0.096 0.000 1.148 32 T CB -0.698 68.205 68.868 0.058 0.000 0.863 32 T HN 0.778 nan 8.240 nan 0.000 0.436 33 T N -0.611 114.032 114.554 0.148 0.000 3.023 33 T HA 0.125 4.474 4.350 -0.000 0.000 0.266 33 T C 1.822 176.675 174.700 0.255 0.000 1.093 33 T CA 0.887 63.122 62.100 0.226 0.000 1.129 33 T CB -0.384 68.588 68.868 0.173 0.000 0.899 33 T HN 0.545 nan 8.240 nan 0.000 0.491 34 E N 0.646 120.959 120.200 0.188 0.000 2.058 34 E HA -0.068 4.281 4.350 -0.000 0.000 0.194 34 E C 1.991 178.735 176.600 0.240 0.000 0.997 34 E CA 1.197 57.705 56.400 0.180 0.000 0.801 34 E CB -0.270 29.498 29.700 0.112 0.000 0.746 34 E HN 0.326 nan 8.360 nan 0.000 0.450 35 L N 0.198 121.562 121.223 0.236 0.000 2.083 35 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 35 L C 2.154 179.266 176.870 0.403 0.000 1.083 35 L CA 1.660 56.677 54.840 0.295 0.000 0.752 35 L CB -0.581 41.617 42.059 0.231 0.000 0.899 35 L HN 0.168 nan 8.230 nan 0.000 0.433 36 Y N 0.276 120.719 120.300 0.238 0.000 2.145 36 Y HA -0.149 4.402 4.550 0.001 0.000 0.286 36 Y C 2.443 178.548 175.900 0.341 0.000 1.145 36 Y CA 1.336 59.611 58.100 0.293 0.000 1.148 36 Y CB -0.837 37.782 38.460 0.264 0.000 0.981 36 Y HN 0.264 nan 8.280 nan 0.000 0.507 37 A N -0.589 122.425 122.820 0.322 0.000 1.930 37 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 37 A C 2.210 179.866 177.584 0.121 0.000 1.175 37 A CA 1.373 53.518 52.037 0.178 0.000 0.627 37 A CB -1.465 17.665 19.000 0.217 0.000 0.815 37 A HN 0.538 nan 8.150 nan 0.000 0.443 38 F N 0.731 120.717 119.950 0.060 0.000 2.075 38 F HA -0.143 4.383 4.527 -0.001 0.000 0.297 38 F C 1.887 177.651 175.800 -0.059 0.000 1.113 38 F CA 1.811 59.816 58.000 0.007 0.000 1.218 38 F CB -0.396 38.632 39.000 0.046 0.000 0.984 38 F HN 0.136 nan 8.300 nan 0.000 0.472 39 L N -1.010 120.185 121.223 -0.048 0.000 2.083 39 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 39 L C 2.402 179.120 176.870 -0.255 0.000 1.083 39 L CA 1.470 56.190 54.840 -0.200 0.000 0.752 39 L CB -1.094 41.023 42.059 0.097 0.000 0.899 39 L HN 0.257 nan 8.230 nan 0.000 0.433 40 Y N 0.638 120.734 120.300 -0.339 0.000 2.081 40 Y HA -0.269 4.281 4.550 -0.000 0.000 0.280 40 Y C 2.402 178.083 175.900 -0.365 0.000 1.163 40 Y CA 1.765 59.603 58.100 -0.437 0.000 1.135 40 Y CB -0.602 37.230 38.460 -1.048 0.000 0.970 40 Y HN -0.138 nan 8.280 nan 0.000 0.498 41 V N 0.381 119.986 119.914 -0.514 0.000 2.358 41 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 41 V C 2.697 178.421 176.094 -0.617 0.000 1.047 41 V CA 1.727 63.695 62.300 -0.553 0.000 1.035 41 V CB -1.620 29.981 31.823 -0.370 0.000 0.658 41 V HN 0.546 nan 8.190 nan 0.000 0.452 42 A N -0.540 121.774 122.820 -0.844 0.000 1.930 42 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 42 A C 2.203 179.087 177.584 -1.167 0.000 1.175 42 A CA 1.622 52.956 52.037 -1.171 0.000 0.627 42 A CB -0.361 17.585 19.000 -1.756 0.000 0.815 42 A HN 0.507 nan 8.150 nan 0.000 0.443 43 L N -2.980 117.692 121.223 -0.918 0.000 2.202 43 L HA 0.110 4.449 4.340 -0.000 0.000 0.205 43 L C 1.297 177.616 176.870 -0.918 0.000 1.083 43 L CA 0.719 55.036 54.840 -0.872 0.000 0.790 43 L CB -0.013 41.531 42.059 -0.859 0.000 0.942 43 L HN 0.378 nan 8.230 nan 0.000 0.452 44 F N -0.315 119.388 119.950 -0.413 0.000 2.683 44 F HA 0.459 4.986 4.527 -0.001 0.000 0.306 44 F C 1.097 176.662 175.800 -0.392 0.000 1.102 44 F CA 0.019 57.800 58.000 -0.365 0.000 1.244 44 F CB 0.310 39.076 39.000 -0.390 0.000 1.029 44 F HN 0.043 nan 8.300 nan 0.000 0.545 45 G N 0.657 109.279 108.800 -0.298 0.000 2.710 45 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.668 45 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.668 45 G C -2.981 171.747 174.900 -0.285 0.000 1.320 45 G CA -1.552 43.397 45.100 -0.252 0.000 0.860 45 G HN -0.112 nan 8.290 nan 0.000 0.538 46 P HA 0.272 nan 4.420 nan 0.000 0.265 46 P C -0.393 176.794 177.300 -0.188 0.000 1.193 46 P CA 0.371 63.369 63.100 -0.171 0.000 0.765 46 P CB 0.549 32.186 31.700 -0.105 0.000 0.823 47 K N 2.761 123.054 120.400 -0.179 0.000 2.375 47 K HA 0.372 4.692 4.320 -0.000 0.000 0.249 47 K C 0.319 176.857 176.600 -0.104 0.000 0.942 47 K CA -0.864 55.327 56.287 -0.160 0.000 0.806 47 K CB 2.362 34.744 32.500 -0.196 0.000 1.227 47 K HN 0.327 nan 8.250 nan 0.000 0.430 51 E N 1.084 121.298 120.200 0.023 0.000 2.110 51 E HA 0.053 4.402 4.350 -0.000 0.000 0.193 51 E C 1.766 178.466 176.600 0.166 0.000 0.988 51 E CA 1.887 58.335 56.400 0.080 0.000 0.804 51 E CB -0.197 29.539 29.700 0.060 0.000 0.745 51 E HN 0.451 nan 8.360 nan 0.000 0.458 52 I N 0.209 120.870 120.570 0.153 0.000 2.406 52 I HA -0.157 4.013 4.170 -0.000 0.000 0.249 52 I C 2.381 178.619 176.117 0.202 0.000 1.122 52 I CA 0.570 62.000 61.300 0.216 0.000 1.431 52 I CB -0.247 37.853 38.000 0.167 0.000 1.087 52 I HN 0.098 nan 8.210 nan 0.000 0.424 53 A N 1.081 123.969 122.820 0.113 0.000 1.845 53 A HA -0.213 4.107 4.320 -0.000 0.000 0.215 53 A C 2.315 179.925 177.584 0.043 0.000 1.195 53 A CA 2.140 54.219 52.037 0.069 0.000 0.616 53 A CB -0.909 18.116 19.000 0.042 0.000 0.832 53 A HN 0.316 nan 8.150 nan 0.000 0.443 54 E N -1.145 119.079 120.200 0.041 0.000 2.114 54 E HA -0.262 4.088 4.350 -0.000 0.000 0.199 54 E C 1.820 178.414 176.600 -0.010 0.000 1.008 54 E CA 1.509 57.916 56.400 0.013 0.000 0.810 54 E CB -0.919 28.792 29.700 0.018 0.000 0.739 54 E HN 0.811 nan 8.360 nan 0.000 0.456 55 F N 0.223 120.075 119.950 -0.165 0.000 2.186 55 F HA 0.018 4.545 4.527 -0.001 0.000 0.299 55 F C 1.693 177.351 175.800 -0.236 0.000 1.090 55 F CA 0.927 58.734 58.000 -0.321 0.000 1.307 55 F CB -0.092 38.481 39.000 -0.713 0.000 1.019 55 F HN 0.117 nan 8.300 nan 0.000 0.489 56 L N 1.809 122.859 121.223 -0.288 0.000 2.682 56 L HA 0.141 4.481 4.340 -0.000 0.000 0.240 56 L C 1.124 177.878 176.870 -0.194 0.000 1.178 56 L CA 0.309 54.966 54.840 -0.305 0.000 0.970 56 L CB -1.771 40.308 42.059 0.034 0.000 1.179 56 L HN 0.322 nan 8.230 nan 0.000 0.435 57 S N -1.554 114.013 115.700 -0.221 0.000 3.246 57 S HA -0.284 4.186 4.470 -0.000 0.000 0.397 57 S C 0.829 175.389 174.600 -0.066 0.000 0.944 57 S CA 1.150 59.278 58.200 -0.120 0.000 1.198 57 S CB -2.447 60.685 63.200 -0.113 0.000 0.874 57 S HN 0.753 nan 8.310 nan 0.000 0.459 58 T N -0.505 114.023 114.554 -0.042 0.000 2.773 58 T HA 0.759 5.109 4.350 -0.000 0.000 0.278 58 T C -0.012 174.693 174.700 0.008 0.000 1.011 58 T CA -0.115 61.980 62.100 -0.008 0.000 1.014 58 T CB 1.232 70.107 68.868 0.012 0.000 1.293 58 T HN 0.271 nan 8.240 nan 0.000 0.554 59 T N -0.563 114.001 114.554 0.018 0.000 2.847 59 T HA 0.524 4.873 4.350 -0.000 0.000 0.279 59 T C 1.832 176.551 174.700 0.031 0.000 0.984 59 T CA 1.014 63.126 62.100 0.020 0.000 0.988 59 T CB 0.353 69.232 68.868 0.019 0.000 1.040 59 T HN 0.888 nan 8.240 nan 0.000 0.528 60 K N 1.323 121.741 120.400 0.029 0.000 2.057 60 K HA 0.052 4.372 4.320 -0.000 0.000 0.207 60 K C 2.884 179.510 176.600 0.044 0.000 1.049 60 K CA 2.395 58.703 56.287 0.036 0.000 0.931 60 K CB -1.723 30.795 32.500 0.029 0.000 0.714 60 K HN 0.890 nan 8.250 nan 0.000 0.440 61 S N 1.977 117.699 115.700 0.037 0.000 2.365 61 S HA -0.300 4.170 4.470 -0.000 0.000 0.221 61 S C 2.189 176.816 174.600 0.045 0.000 1.037 61 S CA 2.460 60.683 58.200 0.039 0.000 1.060 61 S CB -0.755 62.464 63.200 0.031 0.000 0.974 61 S HN 0.828 nan 8.310 nan 0.000 0.427 62 N N 0.576 119.303 118.700 0.044 0.000 2.364 62 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 62 N C 1.356 176.906 175.510 0.067 0.000 1.022 62 N CA 1.511 54.591 53.050 0.051 0.000 0.883 62 N CB -0.235 38.279 38.487 0.044 0.000 0.965 62 N HN 0.291 nan 8.380 nan 0.000 0.438 63 V N 0.283 120.239 119.914 0.070 0.000 2.358 63 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 63 V C 2.570 178.715 176.094 0.086 0.000 1.047 63 V CA 2.105 64.457 62.300 0.087 0.000 1.035 63 V CB -1.344 30.530 31.823 0.086 0.000 0.658 63 V HN 0.708 nan 8.190 nan 0.000 0.452 64 T N -1.629 112.970 114.554 0.076 0.000 2.867 64 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 64 T C 1.746 176.486 174.700 0.068 0.000 1.057 64 T CA 1.464 63.611 62.100 0.078 0.000 1.136 64 T CB -0.438 68.474 68.868 0.073 0.000 0.874 64 T HN 0.390 nan 8.240 nan 0.000 0.466 65 N N 1.357 120.094 118.700 0.062 0.000 2.106 65 N HA -0.016 4.724 4.740 -0.000 0.000 0.188 65 N C 2.054 177.604 175.510 0.066 0.000 1.029 65 N CA 1.088 54.172 53.050 0.057 0.000 0.848 65 N CB -0.806 37.712 38.487 0.051 0.000 1.007 65 N HN 0.286 nan 8.380 nan 0.000 0.423 66 V N 1.055 121.017 119.914 0.080 0.000 2.287 66 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 66 V C 2.432 178.583 176.094 0.095 0.000 1.053 66 V CA 1.277 63.635 62.300 0.095 0.000 1.027 66 V CB -0.501 31.395 31.823 0.122 0.000 0.646 66 V HN 0.066 nan 8.190 nan 0.000 0.447 67 V N -0.087 119.885 119.914 0.095 0.000 2.307 67 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 67 V C 2.322 178.461 176.094 0.074 0.000 1.045 67 V CA 2.195 64.551 62.300 0.095 0.000 1.024 67 V CB -0.771 31.114 31.823 0.103 0.000 0.651 67 V HN 0.620 nan 8.190 nan 0.000 0.449 68 D N -0.597 119.841 120.400 0.063 0.000 2.158 68 D HA -0.217 4.423 4.640 -0.000 0.000 0.197 68 D C 2.442 178.767 176.300 0.041 0.000 0.995 68 D CA 1.527 55.554 54.000 0.045 0.000 0.846 68 D CB -0.296 40.527 40.800 0.038 0.000 0.941 68 D HN 0.635 nan 8.370 nan 0.000 0.456 69 S N -0.305 115.423 115.700 0.047 0.000 2.368 69 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 69 S C 2.119 176.739 174.600 0.034 0.000 1.029 69 S CA 0.677 58.900 58.200 0.038 0.000 0.988 69 S CB -0.395 62.831 63.200 0.043 0.000 0.838 69 S HN 0.441 nan 8.310 nan 0.000 0.462 70 L N 0.997 122.250 121.223 0.050 0.000 2.131 70 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 70 L C 2.845 179.738 176.870 0.038 0.000 1.092 70 L CA 1.856 56.724 54.840 0.046 0.000 0.759 70 L CB -0.497 41.624 42.059 0.102 0.000 0.903 70 L HN 0.496 nan 8.230 nan 0.000 0.435 71 E N 0.807 121.033 120.200 0.044 0.000 2.106 71 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 71 E C 2.074 178.685 176.600 0.019 0.000 0.984 71 E CA 1.103 57.524 56.400 0.034 0.000 0.806 71 E CB 0.169 29.889 29.700 0.033 0.000 0.750 71 E HN 0.480 nan 8.360 nan 0.000 0.458 72 K N -0.023 120.386 120.400 0.016 0.000 2.365 72 K HA -0.035 4.285 4.320 -0.000 0.000 0.197 72 K C 1.590 178.191 176.600 0.002 0.000 1.042 72 K CA 0.496 56.788 56.287 0.009 0.000 0.987 72 K CB 0.066 32.571 32.500 0.010 0.000 0.779 72 K HN 0.006 nan 8.250 nan 0.000 0.484 73 R N 0.564 121.061 120.500 -0.005 0.000 2.313 73 R HA 0.080 4.420 4.340 -0.000 0.000 0.199 73 R C 0.755 177.042 176.300 -0.021 0.000 0.958 73 R CA 0.507 56.594 56.100 -0.021 0.000 1.047 73 R CB 0.028 30.300 30.300 -0.047 0.000 0.955 73 R HN 0.482 nan 8.270 nan 0.000 0.481 74 G N 0.999 109.796 108.800 -0.004 0.000 2.137 74 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.237 74 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.237 74 G C 0.526 175.437 174.900 0.017 0.000 1.002 74 G CA 0.000 45.104 45.100 0.006 0.000 0.702 74 G HN 0.289 nan 8.290 nan 0.000 0.515 75 L N -0.904 120.328 121.223 0.017 0.000 2.357 75 L HA 0.420 4.760 4.340 -0.000 0.000 0.211 75 L C 1.432 178.400 176.870 0.164 0.000 1.075 75 L CA 1.082 55.956 54.840 0.057 0.000 0.830 75 L CB 0.184 42.182 42.059 -0.102 0.000 0.996 75 L HN 0.537 nan 8.230 nan 0.000 0.467 76 V N -3.612 116.375 119.914 0.121 0.000 3.181 76 V HA 0.796 4.916 4.120 -0.000 0.000 0.308 76 V C -1.110 175.023 176.094 0.066 0.000 1.214 76 V CA -0.810 61.556 62.300 0.110 0.000 1.053 76 V CB 2.645 34.547 31.823 0.131 0.000 1.069 76 V HN -0.266 nan 8.190 nan 0.000 0.441 77 V N 1.204 121.149 119.914 0.052 0.000 3.120 77 V HA 0.681 4.801 4.120 -0.000 0.000 0.303 77 V C -0.925 175.193 176.094 0.039 0.000 1.238 77 V CA -0.773 61.547 62.300 0.033 0.000 1.008 77 V CB 2.666 34.501 31.823 0.020 0.000 1.064 77 V HN 1.110 nan 8.190 nan 0.000 0.434 78 R N 3.555 124.068 120.500 0.023 0.000 2.265 78 R HA 0.690 5.030 4.340 -0.000 0.000 0.319 78 R C -0.459 175.842 176.300 0.002 0.000 1.006 78 R CA -0.299 55.832 56.100 0.052 0.000 0.880 78 R CB 1.410 31.678 30.300 -0.055 0.000 1.077 78 R HN 0.721 nan 8.270 nan 0.000 0.454 82 P HA -0.089 nan 4.420 nan 0.000 0.215 82 P C 1.547 178.850 177.300 0.006 0.000 1.157 82 P CA 0.838 63.942 63.100 0.007 0.000 0.863 82 P CB 0.467 32.169 31.700 0.003 0.000 0.787 83 V N 0.851 120.767 119.914 0.004 0.000 2.302 83 V HA -0.149 3.971 4.120 -0.000 0.000 0.243 83 V C 2.557 178.654 176.094 0.004 0.000 1.036 83 V CA 2.065 64.366 62.300 0.002 0.000 1.020 83 V CB -1.347 30.475 31.823 -0.001 0.000 0.657 83 V HN 0.095 nan 8.190 nan 0.000 0.453 84 D N -0.066 120.337 120.400 0.005 0.000 2.092 84 D HA -0.213 4.427 4.640 -0.000 0.000 0.193 84 D C 1.990 178.297 176.300 0.012 0.000 0.994 84 D CA 1.856 55.860 54.000 0.007 0.000 0.828 84 D CB 0.110 40.914 40.800 0.007 0.000 0.963 84 D HN 0.172 nan 8.370 nan 0.000 0.450 85 R N -2.189 118.322 120.500 0.018 0.000 3.746 85 R HA -0.244 4.096 4.340 -0.000 0.000 0.465 85 R C 1.405 177.724 176.300 0.032 0.000 0.725 85 R CA 2.550 58.663 56.100 0.021 0.000 1.545 85 R CB -2.271 28.038 30.300 0.014 0.000 2.197 85 R HN 0.578 nan 8.270 nan 0.000 0.438 86 R N -0.607 119.913 120.500 0.033 0.000 2.616 86 R HA 0.464 4.803 4.340 -0.000 0.000 0.427 86 R C 0.185 176.512 176.300 0.045 0.000 1.030 86 R CA 0.729 56.853 56.100 0.041 0.000 1.133 86 R CB 0.612 30.927 30.300 0.026 0.000 1.444 86 R HN 0.496 nan 8.270 nan 0.000 0.578 87 T N 0.435 115.018 114.554 0.047 0.000 2.893 87 T HA 0.650 5.000 4.350 -0.000 0.000 0.291 87 T C -1.317 173.441 174.700 0.095 0.000 1.028 87 T CA -0.544 61.572 62.100 0.027 0.000 0.995 87 T CB 1.196 70.055 68.868 -0.015 0.000 1.051 87 T HN 0.517 nan 8.240 nan 0.000 0.470 88 Y N 0.319 120.614 120.300 -0.009 0.000 2.512 88 Y HA 0.866 5.415 4.550 -0.000 0.000 0.348 88 Y C -0.796 175.095 175.900 -0.015 0.000 0.990 88 Y CA -1.391 56.703 58.100 -0.011 0.000 1.033 88 Y CB 1.521 39.977 38.460 -0.006 0.000 1.259 88 Y HN 0.524 nan 8.280 nan 0.000 0.461 89 R N 1.892 122.496 120.500 0.174 0.000 2.771 89 R HA 0.660 5.000 4.340 -0.000 0.000 0.274 89 R C -1.634 174.743 176.300 0.127 0.000 0.987 89 R CA -1.413 54.718 56.100 0.053 0.000 0.908 89 R CB 2.716 33.005 30.300 -0.018 0.000 1.213 89 R HN 0.606 nan 8.270 nan 0.000 0.468 90 V N 2.954 122.907 119.914 0.065 0.000 2.508 90 V HA 0.219 4.339 4.120 -0.000 0.000 0.281 90 V C 0.371 176.457 176.094 -0.013 0.000 1.041 90 V CA -0.300 62.031 62.300 0.052 0.000 1.016 90 V CB 0.819 32.667 31.823 0.042 0.000 0.984 90 V HN 0.560 nan 8.190 nan 0.000 0.478 91 V N 3.756 123.669 119.914 -0.002 0.000 3.001 91 V HA 0.696 4.816 4.120 -0.000 0.000 0.314 91 V C -0.530 175.556 176.094 -0.014 0.000 1.099 91 V CA -1.260 61.020 62.300 -0.034 0.000 0.989 91 V CB 1.934 33.744 31.823 -0.021 0.000 1.040 91 V HN 0.477 nan 8.190 nan 0.000 0.434 92 L N 3.257 124.458 121.223 -0.036 0.000 2.426 92 L HA 0.492 4.832 4.340 -0.000 0.000 0.271 92 L C 1.274 178.170 176.870 0.043 0.000 1.169 92 L CA 1.064 55.915 54.840 0.019 0.000 0.836 92 L CB 1.037 43.080 42.059 -0.026 0.000 1.112 92 L HN 1.181 nan 8.230 nan 0.000 0.465 93 T N -0.995 113.606 114.554 0.078 0.000 2.729 93 T HA 0.122 4.472 4.350 -0.000 0.000 0.298 93 T C 1.071 175.809 174.700 0.062 0.000 1.013 93 T CA -0.127 62.008 62.100 0.059 0.000 0.957 93 T CB 0.342 69.244 68.868 0.057 0.000 1.130 93 T HN 0.664 nan 8.240 nan 0.000 0.526 94 E N 0.153 120.382 120.200 0.048 0.000 2.077 94 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 94 E C 2.138 178.778 176.600 0.066 0.000 0.989 94 E CA 1.273 57.703 56.400 0.049 0.000 0.800 94 E CB -0.130 29.590 29.700 0.034 0.000 0.746 94 E HN 0.721 nan 8.360 nan 0.000 0.452 95 K N -0.418 120.020 120.400 0.063 0.000 2.211 95 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 95 K C 2.012 178.679 176.600 0.111 0.000 1.050 95 K CA 1.190 57.516 56.287 0.066 0.000 0.945 95 K CB -0.221 32.303 32.500 0.039 0.000 0.732 95 K HN 0.215 nan 8.250 nan 0.000 0.451 96 G N 1.523 110.418 108.800 0.158 0.000 2.421 96 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 96 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 96 G C 1.294 176.415 174.900 0.368 0.000 1.171 96 G CA 0.613 45.909 45.100 0.327 0.000 0.775 96 G HN 0.257 nan 8.290 nan 0.000 0.543 97 K N 0.532 121.060 120.400 0.214 0.000 2.097 97 K HA -0.028 4.291 4.320 -0.000 0.000 0.206 97 K C 2.837 179.553 176.600 0.192 0.000 1.049 97 K CA 1.470 57.873 56.287 0.194 0.000 0.933 97 K CB -0.175 32.390 32.500 0.109 0.000 0.717 97 K HN 0.473 nan 8.250 nan 0.000 0.442 98 E N 1.519 121.805 120.200 0.144 0.000 2.072 98 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 98 E C 1.836 178.505 176.600 0.116 0.000 0.982 98 E CA 1.039 57.498 56.400 0.099 0.000 0.803 98 E CB -0.459 29.280 29.700 0.064 0.000 0.755 98 E HN 0.092 nan 8.360 nan 0.000 0.453 99 I N -0.147 120.523 120.570 0.166 0.000 2.252 99 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 99 I C 2.501 178.782 176.117 0.273 0.000 1.102 99 I CA 1.116 62.517 61.300 0.167 0.000 1.385 99 I CB -0.998 37.059 38.000 0.095 0.000 1.064 99 I HN 0.369 nan 8.210 nan 0.000 0.414 100 F N 2.274 122.375 119.950 0.252 0.000 2.171 100 F HA -0.078 4.448 4.527 -0.001 0.000 0.300 100 F C 2.375 178.220 175.800 0.075 0.000 1.090 100 F CA 1.377 59.482 58.000 0.176 0.000 1.293 100 F CB -0.809 38.217 39.000 0.044 0.000 1.013 100 F HN 0.043 nan 8.300 nan 0.000 0.486 101 G N -0.257 108.496 108.800 -0.078 0.000 2.418 101 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 101 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 101 G C 1.569 176.380 174.900 -0.149 0.000 1.158 101 G CA 0.891 45.885 45.100 -0.176 0.000 0.771 101 G HN 0.457 nan 8.290 nan 0.000 0.545 102 E N -0.106 120.060 120.200 -0.057 0.000 2.077 102 E HA -0.041 4.308 4.350 -0.000 0.000 0.193 102 E C 2.477 179.048 176.600 -0.047 0.000 0.989 102 E CA 0.518 56.898 56.400 -0.033 0.000 0.800 102 E CB -0.122 29.584 29.700 0.010 0.000 0.746 102 E HN 0.467 nan 8.360 nan 0.000 0.452 103 I N 0.643 121.178 120.570 -0.057 0.000 2.252 103 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 103 I C 2.370 178.423 176.117 -0.106 0.000 1.102 103 I CA 0.480 61.765 61.300 -0.025 0.000 1.385 103 I CB -0.075 37.978 38.000 0.089 0.000 1.064 103 I HN 0.166 nan 8.210 nan 0.000 0.414 104 L N 0.089 121.095 121.223 -0.363 0.000 2.083 104 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 104 L C 2.583 179.396 176.870 -0.095 0.000 1.083 104 L CA 1.834 56.470 54.840 -0.340 0.000 0.752 104 L CB -0.810 40.855 42.059 -0.657 0.000 0.899 104 L HN 0.102 nan 8.230 nan 0.000 0.433 105 S N -0.538 115.099 115.700 -0.105 0.000 2.368 105 S HA -0.154 4.315 4.470 -0.000 0.000 0.224 105 S C 1.797 176.391 174.600 -0.009 0.000 1.029 105 S CA 1.375 59.547 58.200 -0.048 0.000 0.988 105 S CB -0.309 62.860 63.200 -0.052 0.000 0.838 105 S HN 0.615 nan 8.310 nan 0.000 0.462 106 N N 0.636 119.343 118.700 0.012 0.000 2.188 106 N HA -0.035 4.705 4.740 -0.000 0.000 0.184 106 N C 1.365 176.907 175.510 0.053 0.000 1.018 106 N CA 1.039 54.108 53.050 0.033 0.000 0.858 106 N CB -0.707 37.810 38.487 0.050 0.000 0.989 106 N HN 0.511 nan 8.380 nan 0.000 0.426 107 F N 1.994 121.905 119.950 -0.064 0.000 2.134 107 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 107 F C 2.376 178.128 175.800 -0.080 0.000 1.097 107 F CA 1.343 59.302 58.000 -0.069 0.000 1.264 107 F CB -0.140 38.817 39.000 -0.072 0.000 1.001 107 F HN 0.056 nan 8.300 nan 0.000 0.479 108 E N -0.598 119.600 120.200 -0.003 0.000 2.051 108 E HA -0.251 4.098 4.350 -0.000 0.000 0.192 108 E C 2.416 178.916 176.600 -0.167 0.000 0.991 108 E CA 1.329 57.671 56.400 -0.098 0.000 0.799 108 E CB -0.373 29.316 29.700 -0.018 0.000 0.748 108 E HN 0.409 nan 8.360 nan 0.000 0.449 109 S N 0.306 115.937 115.700 -0.114 0.000 2.359 109 S HA -0.215 4.255 4.470 -0.000 0.000 0.223 109 S C 2.045 176.553 174.600 -0.153 0.000 1.039 109 S CA 1.472 59.607 58.200 -0.108 0.000 1.042 109 S CB -0.430 62.737 63.200 -0.053 0.000 0.915 109 S HN 0.350 nan 8.310 nan 0.000 0.439 110 L N 1.581 122.699 121.223 -0.174 0.000 2.042 110 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 110 L C 2.254 178.916 176.870 -0.348 0.000 1.076 110 L CA 1.788 56.508 54.840 -0.201 0.000 0.749 110 L CB -0.785 41.153 42.059 -0.202 0.000 0.893 110 L HN 0.461 nan 8.230 nan 0.000 0.432 111 L N -0.335 120.598 121.223 -0.483 0.000 2.012 111 L HA -0.283 4.056 4.340 -0.000 0.000 0.210 111 L C 2.938 179.613 176.870 -0.326 0.000 1.073 111 L CA 2.444 57.004 54.840 -0.466 0.000 0.748 111 L CB -0.739 41.017 42.059 -0.505 0.000 0.891 111 L HN 0.459 nan 8.230 nan 0.000 0.431 112 K N -0.621 119.621 120.400 -0.263 0.000 2.009 112 K HA -0.196 4.123 4.320 -0.000 0.000 0.210 112 K C 1.976 178.422 176.600 -0.257 0.000 1.049 112 K CA 1.974 58.131 56.287 -0.216 0.000 0.929 112 K CB -1.400 31.005 32.500 -0.159 0.000 0.714 112 K HN 0.432 nan 8.250 nan 0.000 0.440 113 S N 0.431 115.962 115.700 -0.281 0.000 2.374 113 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 113 S C 2.201 176.480 174.600 -0.535 0.000 1.037 113 S CA 1.503 59.472 58.200 -0.386 0.000 1.024 113 S CB -0.386 62.550 63.200 -0.439 0.000 0.861 113 S HN 0.367 nan 8.310 nan 0.000 0.456 114 V N 1.756 121.352 119.914 -0.529 0.000 2.307 114 V HA -0.104 4.016 4.120 -0.000 0.000 0.245 114 V C 2.160 177.790 176.094 -0.775 0.000 1.045 114 V CA 1.422 63.357 62.300 -0.608 0.000 1.024 114 V CB -0.619 30.944 31.823 -0.434 0.000 0.651 114 V HN 0.421 nan 8.190 nan 0.000 0.449 115 L N -0.342 120.559 121.223 -0.536 0.000 2.131 115 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 115 L C 2.472 179.166 176.870 -0.295 0.000 1.092 115 L CA 1.460 56.058 54.840 -0.404 0.000 0.759 115 L CB -0.555 41.370 42.059 -0.223 0.000 0.903 115 L HN 0.406 nan 8.230 nan 0.000 0.435 116 E N 0.059 120.096 120.200 -0.272 0.000 2.401 116 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 116 E C 1.490 178.004 176.600 -0.144 0.000 1.023 116 E CA 0.773 57.066 56.400 -0.178 0.000 0.859 116 E CB 0.139 29.739 29.700 -0.167 0.000 0.780 116 E HN 0.429 nan 8.360 nan 0.000 0.523 117 K N -0.222 120.044 120.400 -0.224 0.000 2.358 117 K HA 0.109 4.429 4.320 -0.000 0.000 0.197 117 K C -0.443 176.229 176.600 0.119 0.000 1.025 117 K CA -0.158 56.068 56.287 -0.102 0.000 1.104 117 K CB 0.585 32.989 32.500 -0.160 0.000 0.855 117 K HN -0.082 nan 8.250 nan 0.000 0.531 118 F N 1.283 121.239 119.950 0.010 0.000 2.420 118 F HA 0.236 4.762 4.527 -0.002 0.000 0.342 118 F C 1.066 176.889 175.800 0.039 0.000 1.113 118 F CA -2.160 55.872 58.000 0.053 0.000 1.059 118 F CB 1.133 40.212 39.000 0.132 0.000 1.128 118 F HN -0.116 nan 8.300 nan 0.000 0.475 119 S N 0.872 116.706 115.700 0.224 0.000 2.641 119 S HA 0.154 4.624 4.470 -0.000 0.000 0.261 119 S C 1.049 175.736 174.600 0.146 0.000 1.257 119 S CA -0.290 57.988 58.200 0.129 0.000 0.983 119 S CB 1.080 64.331 63.200 0.084 0.000 0.990 119 S HN 0.464 nan 8.310 nan 0.000 0.572 120 E N 0.384 120.643 120.200 0.097 0.000 2.110 120 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 120 E C 2.026 178.704 176.600 0.130 0.000 0.988 120 E CA 1.600 58.069 56.400 0.115 0.000 0.804 120 E CB -0.758 28.981 29.700 0.065 0.000 0.745 120 E HN 0.789 nan 8.360 nan 0.000 0.458 121 E N 0.345 120.590 120.200 0.075 0.000 2.051 121 E HA -0.196 4.153 4.350 -0.000 0.000 0.192 121 E C 2.071 178.672 176.600 0.003 0.000 0.991 121 E CA 1.341 57.765 56.400 0.040 0.000 0.799 121 E CB -0.221 29.494 29.700 0.024 0.000 0.748 121 E HN 0.369 nan 8.360 nan 0.000 0.449 122 D N 0.466 120.861 120.400 -0.008 0.000 2.104 122 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 122 D C 1.736 177.862 176.300 -0.289 0.000 0.994 122 D CA 0.834 54.747 54.000 -0.146 0.000 0.830 122 D CB -0.426 40.288 40.800 -0.143 0.000 0.959 122 D HN 0.081 nan 8.370 nan 0.000 0.452 123 F N 1.933 121.728 119.950 -0.259 0.000 2.161 123 F HA -0.244 4.282 4.527 -0.001 0.000 0.300 123 F C 2.433 178.160 175.800 -0.123 0.000 1.089 123 F CA 1.327 59.208 58.000 -0.199 0.000 1.282 123 F CB -0.060 38.948 39.000 0.013 0.000 1.010 123 F HN -0.222 nan 8.300 nan 0.000 0.485 124 K N -0.267 120.113 120.400 -0.034 0.000 2.026 124 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 124 K C 2.144 178.644 176.600 -0.166 0.000 1.048 124 K CA 1.303 57.545 56.287 -0.076 0.000 0.929 124 K CB -1.152 31.359 32.500 0.018 0.000 0.713 124 K HN 0.293 nan 8.250 nan 0.000 0.439 125 V N 0.690 120.512 119.914 -0.153 0.000 2.295 125 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 125 V C 2.324 178.304 176.094 -0.191 0.000 1.049 125 V CA 1.916 64.130 62.300 -0.143 0.000 1.024 125 V CB -0.614 31.138 31.823 -0.118 0.000 0.648 125 V HN 0.210 nan 8.190 nan 0.000 0.447 126 V N 1.008 120.735 119.914 -0.311 0.000 2.295 126 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 126 V C 2.735 178.683 176.094 -0.243 0.000 1.049 126 V CA 2.417 64.534 62.300 -0.305 0.000 1.024 126 V CB -0.758 30.753 31.823 -0.519 0.000 0.648 126 V HN 0.761 nan 8.190 nan 0.000 0.447 127 S N -0.731 114.704 115.700 -0.442 0.000 2.414 127 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 127 S C 1.808 176.347 174.600 -0.101 0.000 1.022 127 S CA 1.300 59.299 58.200 -0.334 0.000 0.958 127 S CB -0.362 62.396 63.200 -0.737 0.000 0.797 127 S HN 0.657 nan 8.310 nan 0.000 0.493 128 E N 1.348 121.472 120.200 -0.126 0.000 2.085 128 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 128 E C 2.226 178.815 176.600 -0.018 0.000 0.994 128 E CA 1.116 57.485 56.400 -0.051 0.000 0.801 128 E CB -0.693 28.974 29.700 -0.055 0.000 0.743 128 E HN 0.729 nan 8.360 nan 0.000 0.453 129 G N 0.454 109.243 108.800 -0.017 0.000 2.421 129 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 129 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 129 G C 1.339 176.269 174.900 0.049 0.000 1.171 129 G CA 0.504 45.610 45.100 0.009 0.000 0.775 129 G HN 0.233 nan 8.290 nan 0.000 0.543 130 F N 2.401 122.316 119.950 -0.058 0.000 2.069 130 F HA -0.133 4.394 4.527 -0.001 0.000 0.298 130 F C 2.481 178.273 175.800 -0.014 0.000 1.113 130 F CA 1.859 59.843 58.000 -0.026 0.000 1.214 130 F CB -0.281 38.702 39.000 -0.029 0.000 0.978 130 F HN 0.058 nan 8.300 nan 0.000 0.474 131 N N 0.389 119.107 118.700 0.030 0.000 2.069 131 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 131 N C 1.152 176.599 175.510 -0.105 0.000 1.031 131 N CA 0.909 53.930 53.050 -0.048 0.000 0.852 131 N CB -0.613 37.895 38.487 0.035 0.000 1.018 131 N HN 0.156 nan 8.380 nan 0.000 0.423 135 E N 1.182 121.312 120.200 -0.116 0.000 2.051 135 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 135 E C 2.277 178.842 176.600 -0.059 0.000 0.991 135 E CA 1.631 57.990 56.400 -0.068 0.000 0.799 135 E CB -0.814 28.856 29.700 -0.050 0.000 0.748 135 E HN 0.863 nan 8.360 nan 0.000 0.449 136 A N 0.914 123.696 122.820 -0.063 0.000 1.908 136 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 136 A C 2.306 179.861 177.584 -0.048 0.000 1.181 136 A CA 1.514 53.521 52.037 -0.049 0.000 0.627 136 A CB -0.651 18.322 19.000 -0.045 0.000 0.818 136 A HN 0.404 nan 8.150 nan 0.000 0.445 137 L N 0.439 121.626 121.223 -0.059 0.000 2.551 137 L HA -0.060 4.280 4.340 -0.000 0.000 0.228 137 L C 2.316 179.160 176.870 -0.044 0.000 1.153 137 L CA 1.154 55.964 54.840 -0.051 0.000 0.851 137 L CB -0.243 41.781 42.059 -0.059 0.000 0.959 137 L HN 0.614 nan 8.230 nan 0.000 0.451 138 S N -1.650 114.024 115.700 -0.044 0.000 2.524 138 S HA 0.079 4.549 4.470 -0.000 0.000 0.215 138 S C 1.767 176.351 174.600 -0.028 0.000 0.986 138 S CA -0.536 57.643 58.200 -0.034 0.000 0.911 138 S CB 0.268 63.448 63.200 -0.035 0.000 0.805 138 S HN 0.277 nan 8.310 nan 0.000 0.501 139 R N 2.171 122.654 120.500 -0.028 0.000 2.109 139 R HA -0.042 4.298 4.340 -0.000 0.000 0.227 139 R C 1.292 177.581 176.300 -0.020 0.000 1.132 139 R CA 1.785 57.871 56.100 -0.023 0.000 0.907 139 R CB -0.520 29.766 30.300 -0.023 0.000 0.825 139 R HN 0.816 nan 8.270 nan 0.000 0.432 140 E N 0.000 120.188 120.200 -0.020 0.000 2.725 140 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 140 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 140 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440