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 3n8k_1_B DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRREPA VYGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE HV 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.871 176.870 0.001 0.000 1.165 3 L CA 0.000 54.841 54.840 0.002 0.000 0.813 3 L CB 0.000 42.061 42.059 0.004 0.000 0.961 4 I N 2.975 123.546 120.570 0.001 0.000 2.336 4 I HA 0.720 4.891 4.170 0.000 0.000 0.292 4 I C -0.107 176.010 176.117 -0.000 0.000 0.991 4 I CA -1.271 60.027 61.300 -0.004 0.000 1.227 4 I CB 1.728 39.723 38.000 -0.008 0.000 1.366 4 I HN 0.511 nan 8.210 nan 0.000 0.466 5 V N 6.239 126.151 119.914 -0.004 0.000 2.459 5 V HA 0.334 4.454 4.120 0.000 0.000 0.295 5 V C -0.126 175.959 176.094 -0.014 0.000 1.029 5 V CA -0.855 61.446 62.300 0.003 0.000 0.874 5 V CB 1.737 33.570 31.823 0.016 0.000 0.985 5 V HN 0.628 nan 8.190 nan 0.000 0.438 6 N N 3.296 121.989 118.700 -0.013 0.000 2.426 6 N HA 0.376 5.117 4.740 0.000 0.000 0.257 6 N C -0.774 174.726 175.510 -0.017 0.000 1.002 6 N CA -0.197 52.830 53.050 -0.039 0.000 0.942 6 N CB 2.124 40.589 38.487 -0.038 0.000 1.112 6 N HN 0.385 nan 8.380 nan 0.000 0.499 7 V N 4.495 124.389 119.914 -0.034 0.000 2.350 7 V HA 0.433 4.553 4.120 0.000 0.000 0.276 7 V C 0.372 176.462 176.094 -0.006 0.000 1.028 7 V CA -0.525 61.786 62.300 0.019 0.000 0.860 7 V CB 0.674 32.511 31.823 0.024 0.000 0.990 7 V HN 0.469 nan 8.190 nan 0.000 0.453 8 I N 5.216 125.823 120.570 0.061 0.000 2.418 8 I HA 0.466 4.636 4.170 0.000 0.000 0.287 8 I C -0.378 175.837 176.117 0.163 0.000 1.008 8 I CA -0.405 60.948 61.300 0.088 0.000 1.104 8 I CB 1.751 39.833 38.000 0.137 0.000 1.264 8 I HN 0.484 nan 8.210 nan 0.000 0.438 9 N N 4.258 123.070 118.700 0.187 0.000 2.372 9 N HA 0.477 5.217 4.740 0.000 0.000 0.291 9 N C 0.086 175.693 175.510 0.160 0.000 1.024 9 N CA -0.219 52.948 53.050 0.195 0.000 0.873 9 N CB 2.385 41.016 38.487 0.239 0.000 1.206 9 N HN 0.761 nan 8.380 nan 0.000 0.486 10 G N 1.445 110.317 108.800 0.120 0.000 2.509 10 G HA2 0.351 4.311 3.960 0.000 0.000 0.269 10 G HA3 0.351 4.311 3.960 0.000 0.000 0.269 10 G C -2.537 172.386 174.900 0.037 0.000 1.416 10 G CA -1.064 44.082 45.100 0.078 0.000 1.052 10 G HN 0.288 nan 8.290 nan 0.000 0.542 11 P HA 0.042 nan 4.420 nan 0.000 0.264 11 P C 0.028 177.317 177.300 -0.019 0.000 1.183 11 P CA 0.480 63.578 63.100 -0.003 0.000 0.763 11 P CB 0.371 32.072 31.700 0.003 0.000 0.807 12 N N 0.457 119.135 118.700 -0.037 0.000 2.955 12 N HA -0.189 4.551 4.740 0.000 0.000 0.230 12 N C 0.724 176.178 175.510 -0.094 0.000 0.891 12 N CA 0.937 53.950 53.050 -0.061 0.000 1.002 12 N CB -1.696 36.757 38.487 -0.058 0.000 1.063 12 N HN 0.342 nan 8.380 nan 0.000 0.601 13 L N 0.663 121.842 121.223 -0.073 0.000 2.478 13 L HA 0.069 4.410 4.340 0.000 0.000 0.223 13 L C 2.375 179.205 176.870 -0.066 0.000 1.140 13 L CA 1.278 56.091 54.840 -0.045 0.000 0.842 13 L CB -0.181 41.907 42.059 0.049 0.000 0.953 13 L HN 0.322 nan 8.230 nan 0.000 0.452 14 G N -0.545 108.157 108.800 -0.163 0.000 2.534 14 G HA2 -0.140 3.820 3.960 0.000 0.000 0.217 14 G HA3 -0.140 3.820 3.960 0.000 0.000 0.217 14 G C 1.550 176.404 174.900 -0.076 0.000 1.128 14 G CA -0.021 44.945 45.100 -0.223 0.000 0.784 14 G HN 0.184 nan 8.290 nan 0.000 0.542 15 R N -0.109 120.360 120.500 -0.052 0.000 2.334 15 R HA 0.240 4.581 4.340 0.000 0.000 0.220 15 R C 0.483 176.783 176.300 -0.001 0.000 0.917 15 R CA -0.381 55.705 56.100 -0.023 0.000 1.073 15 R CB -0.378 29.905 30.300 -0.028 0.000 1.056 15 R HN 0.312 nan 8.270 nan 0.000 0.506 16 L N 0.528 121.758 121.223 0.013 0.000 2.559 16 L HA -0.078 4.262 4.340 0.000 0.000 0.282 16 L C 1.537 178.440 176.870 0.055 0.000 1.232 16 L CA 1.257 56.121 54.840 0.040 0.000 0.885 16 L CB 0.245 42.345 42.059 0.069 0.000 1.131 16 L HN 0.500 nan 8.230 nan 0.000 0.498 17 G N 2.670 111.511 108.800 0.069 0.000 2.358 17 G HA2 -0.300 3.660 3.960 0.000 0.000 0.224 17 G HA3 -0.300 3.660 3.960 0.000 0.000 0.224 17 G C 1.174 176.108 174.900 0.057 0.000 1.073 17 G CA 0.455 45.590 45.100 0.059 0.000 0.635 17 G HN 0.633 nan 8.290 nan 0.000 0.509 18 R N 0.946 121.477 120.500 0.051 0.000 2.064 18 R HA 0.230 4.570 4.340 0.000 0.000 0.221 18 R C 1.569 177.907 176.300 0.063 0.000 1.136 18 R CA 0.687 56.815 56.100 0.046 0.000 0.980 18 R CB -0.193 30.126 30.300 0.032 0.000 0.876 18 R HN 0.619 nan 8.270 nan 0.000 0.437 19 R N 2.693 123.237 120.500 0.073 0.000 2.442 19 R HA 0.053 4.393 4.340 0.000 0.000 0.291 19 R C -0.802 175.619 176.300 0.201 0.000 1.069 19 R CA -0.159 56.006 56.100 0.109 0.000 1.022 19 R CB 0.045 30.383 30.300 0.064 0.000 0.976 19 R HN 0.134 nan 8.270 nan 0.000 0.443 20 E N 2.881 123.188 120.200 0.178 0.000 1.822 20 E HA -0.184 4.166 4.350 0.000 0.000 0.168 20 E C -1.516 175.167 176.600 0.139 0.000 1.351 20 E CA -0.049 56.442 56.400 0.152 0.000 0.547 20 E CB -0.380 29.416 29.700 0.159 0.000 1.036 20 E HN 0.654 nan 8.360 nan 0.000 0.280 21 P HA -0.229 nan 4.420 nan 0.000 0.219 21 P C 1.144 178.468 177.300 0.039 0.000 1.146 21 P CA 1.669 64.819 63.100 0.083 0.000 0.808 21 P CB 0.215 31.951 31.700 0.059 0.000 0.779 22 A N -0.596 122.228 122.820 0.006 0.000 2.119 22 A HA 0.005 4.325 4.320 0.000 0.000 0.217 22 A C 2.226 179.761 177.584 -0.082 0.000 1.153 22 A CA 1.148 53.169 52.037 -0.027 0.000 0.692 22 A CB -1.056 17.928 19.000 -0.027 0.000 0.799 22 A HN 0.108 nan 8.150 nan 0.000 0.458 23 V N -2.611 117.213 119.914 -0.150 0.000 2.672 23 V HA -0.034 4.086 4.120 0.000 0.000 0.242 23 V C 1.720 177.564 176.094 -0.417 0.000 1.059 23 V CA 1.120 63.195 62.300 -0.375 0.000 1.081 23 V CB -0.659 30.782 31.823 -0.637 0.000 0.752 23 V HN 0.656 nan 8.190 nan 0.000 0.472 24 Y N 0.290 120.609 120.300 0.032 0.000 2.445 24 Y HA 0.577 5.127 4.550 0.000 0.000 0.247 24 Y C 1.306 177.235 175.900 0.049 0.000 1.129 24 Y CA 0.407 58.536 58.100 0.049 0.000 1.251 24 Y CB 0.809 39.305 38.460 0.060 0.000 1.176 24 Y HN 0.341 nan 8.280 nan 0.000 0.522 25 G N 0.153 109.038 108.800 0.142 0.000 2.712 25 G HA2 -0.078 3.882 3.960 0.000 0.000 0.683 25 G HA3 -0.078 3.882 3.960 0.000 0.000 0.683 25 G C 0.589 175.546 174.900 0.096 0.000 1.320 25 G CA -0.470 44.690 45.100 0.099 0.000 0.847 25 G HN 0.434 nan 8.290 nan 0.000 0.553 26 G N -0.862 107.977 108.800 0.065 0.000 3.233 26 G HA2 0.467 4.427 3.960 0.000 0.000 0.234 26 G HA3 0.467 4.427 3.960 0.000 0.000 0.234 26 G C 0.615 175.541 174.900 0.044 0.000 1.137 26 G CA 1.154 46.285 45.100 0.053 0.000 0.763 26 G HN 1.031 nan 8.290 nan 0.000 0.549 27 T N 1.980 116.562 114.554 0.047 0.000 2.794 27 T HA 0.410 4.760 4.350 0.000 0.000 0.296 27 T C 0.847 175.564 174.700 0.028 0.000 0.949 27 T CA -0.169 61.948 62.100 0.028 0.000 1.101 27 T CB 1.314 70.194 68.868 0.020 0.000 0.905 27 T HN 0.288 nan 8.240 nan 0.000 0.516 28 T N 0.230 114.795 114.554 0.018 0.000 2.828 28 T HA 0.126 4.477 4.350 0.000 0.000 0.290 28 T C 1.272 175.984 174.700 0.019 0.000 1.019 28 T CA -0.638 61.481 62.100 0.031 0.000 1.031 28 T CB 0.687 69.573 68.868 0.030 0.000 1.001 28 T HN 0.680 nan 8.240 nan 0.000 0.531 29 H N 0.433 119.479 119.070 -0.040 0.000 2.423 29 H HA -0.092 4.464 4.556 0.000 0.000 0.297 29 H C 1.208 176.492 175.328 -0.072 0.000 1.075 29 H CA 1.929 57.937 56.048 -0.067 0.000 1.342 29 H CB -0.055 29.673 29.762 -0.057 0.000 1.395 29 H HN 0.676 nan 8.280 nan 0.000 0.530 30 D N 0.676 121.100 120.400 0.040 0.000 2.117 30 D HA -0.128 4.512 4.640 0.000 0.000 0.197 30 D C 2.109 178.365 176.300 -0.073 0.000 0.987 30 D CA 0.989 54.984 54.000 -0.007 0.000 0.829 30 D CB -0.165 40.645 40.800 0.018 0.000 0.961 30 D HN 0.579 nan 8.370 nan 0.000 0.460 31 E N -0.041 120.120 120.200 -0.064 0.000 2.110 31 E HA -0.145 4.205 4.350 0.000 0.000 0.193 31 E C 2.036 178.564 176.600 -0.121 0.000 0.988 31 E CA 0.215 56.573 56.400 -0.070 0.000 0.804 31 E CB -0.020 29.655 29.700 -0.041 0.000 0.745 31 E HN 0.104 nan 8.360 nan 0.000 0.458 32 L N 0.622 121.728 121.223 -0.194 0.000 2.017 32 L HA -0.155 4.185 4.340 0.000 0.000 0.208 32 L C 2.179 178.853 176.870 -0.327 0.000 1.073 32 L CA 1.414 56.075 54.840 -0.297 0.000 0.745 32 L CB -0.466 41.322 42.059 -0.452 0.000 0.894 32 L HN -0.059 nan 8.230 nan 0.000 0.432 33 V N 0.414 120.113 119.914 -0.357 0.000 2.282 33 V HA -0.361 3.760 4.120 0.000 0.000 0.249 33 V C 2.839 178.839 176.094 -0.157 0.000 1.057 33 V CA 1.938 64.082 62.300 -0.260 0.000 1.032 33 V CB -1.476 30.233 31.823 -0.189 0.000 0.645 33 V HN 0.648 nan 8.190 nan 0.000 0.447 34 A N -0.719 122.028 122.820 -0.120 0.000 1.902 34 A HA -0.143 4.178 4.320 0.000 0.000 0.217 34 A C 2.216 179.757 177.584 -0.072 0.000 1.181 34 A CA 1.754 53.744 52.037 -0.078 0.000 0.623 34 A CB -0.513 18.452 19.000 -0.058 0.000 0.818 34 A HN 0.507 nan 8.150 nan 0.000 0.443 35 L N -0.689 120.483 121.223 -0.084 0.000 2.093 35 L HA -0.140 4.200 4.340 0.000 0.000 0.208 35 L C 2.427 179.262 176.870 -0.059 0.000 1.085 35 L CA 1.034 55.836 54.840 -0.063 0.000 0.755 35 L CB -0.370 41.653 42.059 -0.061 0.000 0.904 35 L HN 0.391 nan 8.230 nan 0.000 0.435 36 I N -0.526 119.989 120.570 -0.092 0.000 2.252 36 I HA -0.250 3.920 4.170 0.000 0.000 0.245 36 I C 2.365 178.451 176.117 -0.051 0.000 1.102 36 I CA 1.239 62.496 61.300 -0.072 0.000 1.385 36 I CB -0.214 37.713 38.000 -0.122 0.000 1.064 36 I HN 0.258 nan 8.210 nan 0.000 0.414 37 E N 0.378 120.541 120.200 -0.062 0.000 2.153 37 E HA -0.238 4.112 4.350 0.000 0.000 0.194 37 E C 2.261 178.842 176.600 -0.032 0.000 0.988 37 E CA 0.791 57.163 56.400 -0.046 0.000 0.811 37 E CB -0.067 29.602 29.700 -0.051 0.000 0.746 37 E HN 0.345 nan 8.360 nan 0.000 0.466 38 R N 0.981 121.462 120.500 -0.031 0.000 2.066 38 R HA -0.176 4.164 4.340 0.000 0.000 0.232 38 R C 2.226 178.518 176.300 -0.013 0.000 1.131 38 R CA 1.561 57.648 56.100 -0.021 0.000 0.955 38 R CB 0.015 30.303 30.300 -0.020 0.000 0.851 38 R HN -0.027 nan 8.270 nan 0.000 0.432 39 E N 0.292 120.486 120.200 -0.011 0.000 2.110 39 E HA -0.132 4.218 4.350 0.000 0.000 0.193 39 E C 1.641 178.242 176.600 0.002 0.000 0.988 39 E CA 1.602 58.003 56.400 0.000 0.000 0.804 39 E CB -0.154 29.551 29.700 0.009 0.000 0.745 39 E HN 0.434 nan 8.360 nan 0.000 0.458 40 A N 0.693 123.512 122.820 -0.003 0.000 1.933 40 A HA -0.077 4.243 4.320 0.000 0.000 0.218 40 A C 2.423 180.005 177.584 -0.004 0.000 1.175 40 A CA 1.979 54.015 52.037 -0.001 0.000 0.628 40 A CB -0.971 18.024 19.000 -0.008 0.000 0.814 40 A HN 0.390 nan 8.150 nan 0.000 0.444 41 A N -0.534 122.282 122.820 -0.008 0.000 1.972 41 A HA -0.113 4.207 4.320 0.000 0.000 0.219 41 A C 1.884 179.465 177.584 -0.004 0.000 1.169 41 A CA 1.898 53.931 52.037 -0.008 0.000 0.635 41 A CB -0.408 18.586 19.000 -0.010 0.000 0.810 41 A HN 0.502 nan 8.150 nan 0.000 0.446 42 E N -0.325 119.873 120.200 -0.002 0.000 2.150 42 E HA -0.030 4.321 4.350 0.000 0.000 0.193 42 E C 1.563 178.164 176.600 0.001 0.000 0.985 42 E CA 0.785 57.185 56.400 -0.000 0.000 0.814 42 E CB -0.161 29.540 29.700 0.002 0.000 0.752 42 E HN 0.633 nan 8.360 nan 0.000 0.466 43 L N -1.386 119.838 121.223 0.003 0.000 2.592 43 L HA 0.250 4.590 4.340 0.000 0.000 0.227 43 L C 1.118 177.988 176.870 0.001 0.000 1.127 43 L CA 0.265 55.108 54.840 0.004 0.000 0.884 43 L CB 0.204 42.270 42.059 0.011 0.000 1.065 43 L HN 0.271 nan 8.230 nan 0.000 0.457 44 G N 0.849 109.648 108.800 -0.001 0.000 2.176 44 G HA2 -0.255 3.705 3.960 0.000 0.000 0.252 44 G HA3 -0.255 3.705 3.960 0.000 0.000 0.252 44 G C -0.063 174.835 174.900 -0.003 0.000 1.024 44 G CA 0.101 45.199 45.100 -0.003 0.000 0.755 44 G HN 0.240 nan 8.290 nan 0.000 0.507 45 L N -1.212 120.011 121.223 -0.001 0.000 2.303 45 L HA 0.748 5.088 4.340 0.000 0.000 0.266 45 L C 0.400 177.266 176.870 -0.006 0.000 1.011 45 L CA -1.209 53.630 54.840 -0.001 0.000 0.818 45 L CB 1.944 44.006 42.059 0.005 0.000 1.326 45 L HN 0.079 nan 8.230 nan 0.000 0.435 46 K N 1.165 121.560 120.400 -0.008 0.000 2.358 46 K HA 0.729 5.049 4.320 0.000 0.000 0.260 46 K C -1.275 175.313 176.600 -0.020 0.000 0.956 46 K CA -0.454 55.824 56.287 -0.015 0.000 0.834 46 K CB 1.752 34.243 32.500 -0.016 0.000 1.102 46 K HN 0.713 nan 8.250 nan 0.000 0.431 47 A N 3.704 126.507 122.820 -0.028 0.000 2.288 47 A HA 0.490 4.810 4.320 0.000 0.000 0.320 47 A C -0.931 176.618 177.584 -0.059 0.000 1.217 47 A CA -0.692 51.324 52.037 -0.037 0.000 0.840 47 A CB 1.254 20.234 19.000 -0.033 0.000 1.179 47 A HN 0.460 nan 8.150 nan 0.000 0.504 48 V N 4.085 123.954 119.914 -0.076 0.000 2.313 48 V HA 0.290 4.410 4.120 0.000 0.000 0.278 48 V C -0.299 175.705 176.094 -0.149 0.000 1.017 48 V CA -0.416 61.815 62.300 -0.114 0.000 0.823 48 V CB 1.118 32.863 31.823 -0.130 0.000 1.010 48 V HN 0.612 nan 8.190 nan 0.000 0.443 49 V N 6.514 126.340 119.914 -0.147 0.000 2.350 49 V HA 0.559 4.679 4.120 0.000 0.000 0.276 49 V C 0.199 176.190 176.094 -0.173 0.000 1.028 49 V CA -0.562 61.650 62.300 -0.147 0.000 0.860 49 V CB 1.141 32.874 31.823 -0.150 0.000 0.990 49 V HN 0.803 nan 8.190 nan 0.000 0.453 50 R N 3.267 123.611 120.500 -0.259 0.000 2.686 50 R HA 0.599 4.939 4.340 0.000 0.000 0.283 50 R C -1.097 175.112 176.300 -0.150 0.000 0.978 50 R CA -0.750 55.102 56.100 -0.413 0.000 0.897 50 R CB 2.477 32.031 30.300 -1.243 0.000 1.192 50 R HN 0.614 nan 8.270 nan 0.000 0.457 51 Q N 1.656 121.476 119.800 0.034 0.000 2.356 51 Q HA 0.484 4.824 4.340 0.000 0.000 0.270 51 Q C -1.656 174.513 176.000 0.281 0.000 1.058 51 Q CA -0.243 55.632 55.803 0.119 0.000 0.802 51 Q CB 2.527 31.102 28.738 -0.273 0.000 1.303 51 Q HN 0.609 nan 8.270 nan 0.000 0.444 52 S N 2.359 118.209 115.700 0.250 0.000 2.536 52 S HA 0.348 4.818 4.470 0.000 0.000 0.271 52 S C -0.712 173.894 174.600 0.010 0.000 1.134 52 S CA -0.470 57.785 58.200 0.091 0.000 0.897 52 S CB 1.096 64.251 63.200 -0.074 0.000 1.094 52 S HN 0.580 nan 8.310 nan 0.000 0.473 53 D N 1.657 122.041 120.400 -0.027 0.000 2.349 53 D HA 0.130 4.770 4.640 0.000 0.000 0.215 53 D C 0.401 176.670 176.300 -0.051 0.000 1.016 53 D CA 0.551 54.532 54.000 -0.033 0.000 0.870 53 D CB 0.413 41.194 40.800 -0.032 0.000 0.917 53 D HN 0.333 nan 8.370 nan 0.000 0.524 54 S N 0.357 116.005 115.700 -0.087 0.000 2.438 54 S HA 0.090 4.560 4.470 0.000 0.000 0.293 54 S C 1.128 175.646 174.600 -0.136 0.000 1.141 54 S CA -0.646 57.486 58.200 -0.114 0.000 1.080 54 S CB 1.721 64.834 63.200 -0.146 0.000 0.978 54 S HN 0.058 nan 8.310 nan 0.000 0.479 55 E N 4.488 124.627 120.200 -0.101 0.000 2.058 55 E HA -0.178 4.173 4.350 0.000 0.000 0.194 55 E C 2.011 178.524 176.600 -0.143 0.000 0.997 55 E CA 1.481 57.821 56.400 -0.100 0.000 0.801 55 E CB -0.326 29.332 29.700 -0.070 0.000 0.746 55 E HN 0.882 nan 8.360 nan 0.000 0.450 56 A N 0.740 123.474 122.820 -0.144 0.000 1.908 56 A HA -0.285 4.035 4.320 0.000 0.000 0.218 56 A C 2.132 179.560 177.584 -0.259 0.000 1.181 56 A CA 1.977 53.918 52.037 -0.159 0.000 0.627 56 A CB -0.717 18.210 19.000 -0.122 0.000 0.818 56 A HN 0.340 nan 8.150 nan 0.000 0.445 57 Q N -0.012 119.577 119.800 -0.351 0.000 2.119 57 Q HA -0.042 4.298 4.340 0.000 0.000 0.201 57 Q C 1.817 177.324 176.000 -0.822 0.000 0.972 57 Q CA 1.623 57.042 55.803 -0.640 0.000 0.847 57 Q CB -0.500 27.812 28.738 -0.708 0.000 0.903 57 Q HN 0.675 nan 8.270 nan 0.000 0.433 58 L N -0.447 120.492 121.223 -0.474 0.000 2.056 58 L HA -0.147 4.193 4.340 0.000 0.000 0.207 58 L C 2.317 179.075 176.870 -0.186 0.000 1.078 58 L CA 0.875 55.589 54.840 -0.211 0.000 0.749 58 L CB -0.567 41.455 42.059 -0.063 0.000 0.901 58 L HN 0.261 nan 8.230 nan 0.000 0.433 59 L N -0.199 120.861 121.223 -0.272 0.000 2.042 59 L HA -0.255 4.085 4.340 0.000 0.000 0.210 59 L C 2.303 178.748 176.870 -0.709 0.000 1.076 59 L CA 1.466 56.048 54.840 -0.431 0.000 0.749 59 L CB -0.612 41.251 42.059 -0.327 0.000 0.893 59 L HN 0.302 nan 8.230 nan 0.000 0.432 60 D N -0.598 119.547 120.400 -0.425 0.000 2.117 60 D HA -0.215 4.425 4.640 0.000 0.000 0.197 60 D C 2.018 178.301 176.300 -0.028 0.000 0.987 60 D CA 1.206 55.080 54.000 -0.211 0.000 0.829 60 D CB -0.025 40.662 40.800 -0.187 0.000 0.961 60 D HN 0.191 nan 8.370 nan 0.000 0.460 61 W N 0.700 121.945 121.300 -0.091 0.000 2.358 61 W HA -0.069 4.591 4.660 0.000 0.000 0.303 61 W C 2.184 178.676 176.519 -0.045 0.000 1.208 61 W CA 0.160 57.478 57.345 -0.045 0.000 1.274 61 W CB -0.896 28.544 29.460 -0.035 0.000 1.138 61 W HN 0.103 nan 8.180 nan 0.000 0.515 62 I N -0.481 120.159 120.570 0.117 0.000 2.226 62 I HA -0.275 3.895 4.170 0.000 0.000 0.245 62 I C 2.076 178.251 176.117 0.097 0.000 1.100 62 I CA 1.602 62.934 61.300 0.054 0.000 1.374 62 I CB -1.681 36.304 38.000 -0.024 0.000 1.057 62 I HN 0.164 nan 8.210 nan 0.000 0.413 63 H N 0.442 119.559 119.070 0.078 0.000 2.352 63 H HA -0.191 4.365 4.556 0.000 0.000 0.299 63 H C 2.327 177.693 175.328 0.065 0.000 1.097 63 H CA 1.267 57.348 56.048 0.055 0.000 1.311 63 H CB 0.009 29.793 29.762 0.036 0.000 1.377 63 H HN 0.431 nan 8.280 nan 0.000 0.504 64 Q N 0.287 120.214 119.800 0.212 0.000 2.084 64 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 64 Q C 2.637 178.704 176.000 0.111 0.000 0.978 64 Q CA 1.028 56.922 55.803 0.152 0.000 0.844 64 Q CB -0.021 28.818 28.738 0.169 0.000 0.898 64 Q HN 0.486 nan 8.270 nan 0.000 0.426 65 A N 0.857 123.743 122.820 0.110 0.000 1.969 65 A HA -0.054 4.266 4.320 0.000 0.000 0.218 65 A C 2.228 179.856 177.584 0.073 0.000 1.169 65 A CA 1.391 53.474 52.037 0.077 0.000 0.635 65 A CB -0.572 18.470 19.000 0.070 0.000 0.810 65 A HN 0.386 nan 8.150 nan 0.000 0.445 66 A N 0.086 122.961 122.820 0.092 0.000 1.898 66 A HA -0.133 4.187 4.320 0.000 0.000 0.216 66 A C 1.757 179.379 177.584 0.062 0.000 1.181 66 A CA 1.732 53.816 52.037 0.079 0.000 0.620 66 A CB -0.486 18.574 19.000 0.100 0.000 0.819 66 A HN 0.413 nan 8.150 nan 0.000 0.442 67 D N 0.047 120.487 120.400 0.067 0.000 2.178 67 D HA -0.003 4.637 4.640 0.000 0.000 0.202 67 D C 1.897 178.221 176.300 0.041 0.000 0.974 67 D CA 1.459 55.488 54.000 0.049 0.000 0.841 67 D CB -0.226 40.605 40.800 0.051 0.000 0.953 67 D HN 0.430 nan 8.370 nan 0.000 0.478 68 A N 0.042 122.889 122.820 0.045 0.000 2.251 68 A HA 0.471 4.791 4.320 0.000 0.000 0.209 68 A C 1.309 178.911 177.584 0.031 0.000 1.187 68 A CA 0.898 52.956 52.037 0.035 0.000 0.823 68 A CB -0.089 18.931 19.000 0.034 0.000 0.846 68 A HN 0.180 nan 8.150 nan 0.000 0.486 69 A N -0.085 122.756 122.820 0.035 0.000 2.745 69 A HA -0.200 4.120 4.320 0.000 0.000 0.296 69 A C -0.008 177.595 177.584 0.031 0.000 1.500 69 A CA 1.321 53.378 52.037 0.033 0.000 0.766 69 A CB -2.243 16.774 19.000 0.028 0.000 1.030 69 A HN 0.675 nan 8.150 nan 0.000 0.489 70 E N -0.090 120.130 120.200 0.033 0.000 2.231 70 E HA 0.478 4.829 4.350 0.000 0.000 0.277 70 E C -2.444 174.175 176.600 0.032 0.000 0.999 70 E CA -2.262 54.155 56.400 0.028 0.000 0.827 70 E CB 0.791 30.504 29.700 0.021 0.000 1.101 70 E HN 0.335 nan 8.360 nan 0.000 0.393 71 P HA 0.005 nan 4.420 nan 0.000 0.269 71 P C -1.032 176.288 177.300 0.033 0.000 1.215 71 P CA -0.080 63.043 63.100 0.039 0.000 0.780 71 P CB 0.570 32.298 31.700 0.046 0.000 0.898 72 V N 4.094 124.028 119.914 0.033 0.000 2.483 72 V HA 0.353 4.473 4.120 0.000 0.000 0.297 72 V C 0.110 176.216 176.094 0.019 0.000 1.027 72 V CA -0.441 61.876 62.300 0.028 0.000 0.855 72 V CB 1.577 33.420 31.823 0.033 0.000 0.995 72 V HN 0.374 nan 8.190 nan 0.000 0.424 73 I N 5.865 126.451 120.570 0.026 0.000 2.304 73 I HA 0.409 4.579 4.170 0.000 0.000 0.291 73 I C -0.717 175.415 176.117 0.025 0.000 1.018 73 I CA -0.412 60.896 61.300 0.013 0.000 1.260 73 I CB 1.396 39.429 38.000 0.054 0.000 1.390 73 I HN 0.383 nan 8.210 nan 0.000 0.475 74 L N 7.955 129.162 121.223 -0.027 0.000 2.343 74 L HA 0.499 4.839 4.340 0.000 0.000 0.278 74 L C -0.718 176.106 176.870 -0.077 0.000 0.996 74 L CA -0.152 54.683 54.840 -0.008 0.000 0.831 74 L CB 1.294 43.353 42.059 0.001 0.000 1.232 74 L HN 0.437 nan 8.230 nan 0.000 0.413 75 N N 3.822 122.526 118.700 0.008 0.000 2.621 75 N HA 0.424 5.164 4.740 0.000 0.000 0.237 75 N C 0.289 175.852 175.510 0.087 0.000 0.997 75 N CA 0.215 53.266 53.050 0.001 0.000 0.918 75 N CB 1.777 40.327 38.487 0.104 0.000 1.122 75 N HN 0.742 nan 8.380 nan 0.000 0.510 76 A N 2.234 125.099 122.820 0.075 0.000 2.238 76 A HA 0.390 4.711 4.320 0.000 0.000 0.208 76 A C 1.391 179.014 177.584 0.065 0.000 1.177 76 A CA 0.674 52.752 52.037 0.069 0.000 0.804 76 A CB -0.809 18.216 19.000 0.041 0.000 0.823 76 A HN 0.891 nan 8.150 nan 0.000 0.482 77 G N -0.619 108.245 108.800 0.105 0.000 2.583 77 G HA2 -0.215 3.745 3.960 0.000 0.000 0.292 77 G HA3 -0.215 3.745 3.960 0.000 0.000 0.292 77 G C 1.378 176.290 174.900 0.021 0.000 1.203 77 G CA 0.430 45.575 45.100 0.075 0.000 0.987 77 G HN 1.275 nan 8.290 nan 0.000 0.554 78 G N -0.277 108.562 108.800 0.064 0.000 2.432 78 G HA2 0.075 4.035 3.960 0.000 0.000 0.219 78 G HA3 0.075 4.035 3.960 0.000 0.000 0.219 78 G C 1.925 176.860 174.900 0.059 0.000 1.135 78 G CA 1.358 46.532 45.100 0.123 0.000 0.767 78 G HN 0.799 nan 8.290 nan 0.000 0.550 79 L N 0.774 122.008 121.223 0.019 0.000 2.265 79 L HA -0.079 4.261 4.340 0.000 0.000 0.215 79 L C 3.020 179.889 176.870 -0.002 0.000 1.117 79 L CA 1.103 55.954 54.840 0.018 0.000 0.782 79 L CB -0.735 41.330 42.059 0.010 0.000 0.914 79 L HN 0.157 nan 8.230 nan 0.000 0.441 80 T N -1.548 112.932 114.554 -0.124 0.000 2.737 80 T HA -0.202 4.148 4.350 0.000 0.000 0.269 80 T C 1.492 176.120 174.700 -0.121 0.000 1.040 80 T CA 1.383 63.369 62.100 -0.190 0.000 1.142 80 T CB -0.289 68.343 68.868 -0.393 0.000 0.861 80 T HN 0.449 nan 8.240 nan 0.000 0.456 81 H N 0.058 119.243 119.070 0.192 0.000 2.551 81 H HA 0.259 4.815 4.556 0.000 0.000 0.271 81 H C 2.124 177.642 175.328 0.318 0.000 0.984 81 H CA 1.281 57.451 56.048 0.203 0.000 1.164 81 H CB 0.124 29.999 29.762 0.188 0.000 1.437 81 H HN 0.572 nan 8.280 nan 0.000 0.550 82 T N -3.832 110.955 114.554 0.389 0.000 3.010 82 T HA 0.095 4.445 4.350 0.000 0.000 0.253 82 T C 0.929 175.688 174.700 0.098 0.000 0.939 82 T CA -0.196 62.084 62.100 0.300 0.000 0.910 82 T CB 0.042 69.003 68.868 0.155 0.000 1.226 82 T HN 0.033 nan 8.240 nan 0.000 0.508 83 S N 1.482 117.202 115.700 0.033 0.000 2.404 83 S HA 0.473 4.943 4.470 0.000 0.000 0.309 83 S C 1.124 175.554 174.600 -0.283 0.000 1.076 83 S CA -0.593 57.539 58.200 -0.113 0.000 1.095 83 S CB 0.622 63.796 63.200 -0.043 0.000 0.972 83 S HN 0.251 nan 8.310 nan 0.000 0.484 84 V N 5.673 125.324 119.914 -0.438 0.000 2.548 84 V HA -0.074 4.046 4.120 0.000 0.000 0.249 84 V C 2.623 178.611 176.094 -0.177 0.000 1.055 84 V CA 1.949 64.000 62.300 -0.415 0.000 1.065 84 V CB -1.097 30.487 31.823 -0.399 0.000 0.681 84 V HN 0.909 nan 8.190 nan 0.000 0.462 85 A N 0.107 122.850 122.820 -0.129 0.000 1.883 85 A HA -0.215 4.106 4.320 0.000 0.000 0.217 85 A C 2.163 179.722 177.584 -0.042 0.000 1.186 85 A CA 2.122 54.120 52.037 -0.065 0.000 0.624 85 A CB -0.573 18.394 19.000 -0.055 0.000 0.822 85 A HN 0.442 nan 8.150 nan 0.000 0.444 86 L N -0.113 121.080 121.223 -0.051 0.000 2.046 86 L HA -0.110 4.230 4.340 0.000 0.000 0.208 86 L C 2.487 179.354 176.870 -0.007 0.000 1.077 86 L CA 2.308 57.130 54.840 -0.030 0.000 0.747 86 L CB -0.580 41.467 42.059 -0.021 0.000 0.896 86 L HN 0.493 nan 8.230 nan 0.000 0.432 87 R N -0.638 119.856 120.500 -0.010 0.000 2.081 87 R HA -0.184 4.156 4.340 0.000 0.000 0.235 87 R C 1.803 178.116 176.300 0.021 0.000 1.131 87 R CA 1.910 58.022 56.100 0.020 0.000 0.960 87 R CB -0.368 29.948 30.300 0.027 0.000 0.856 87 R HN 0.392 nan 8.270 nan 0.000 0.436 88 D N 0.275 120.679 120.400 0.005 0.000 2.144 88 D HA -0.107 4.533 4.640 0.000 0.000 0.199 88 D C 1.711 178.043 176.300 0.053 0.000 0.984 88 D CA 1.442 55.456 54.000 0.022 0.000 0.834 88 D CB -0.189 40.617 40.800 0.010 0.000 0.955 88 D HN 0.400 nan 8.370 nan 0.000 0.465 89 A N 0.191 123.048 122.820 0.062 0.000 1.898 89 A HA -0.174 4.147 4.320 0.000 0.000 0.216 89 A C 2.460 180.095 177.584 0.085 0.000 1.181 89 A CA 1.205 53.306 52.037 0.105 0.000 0.620 89 A CB -0.873 18.140 19.000 0.021 0.000 0.819 89 A HN 0.355 nan 8.150 nan 0.000 0.442 90 C N -0.764 118.567 119.300 0.051 0.000 2.432 90 C HA 0.149 4.609 4.460 0.000 0.000 0.282 90 C C 3.102 178.122 174.990 0.050 0.000 1.388 90 C CA 0.431 59.477 59.018 0.048 0.000 1.777 90 C CB -1.384 26.379 27.740 0.038 0.000 1.882 90 C HN 0.683 nan 8.230 nan 0.000 0.520 91 A N 0.159 123.009 122.820 0.050 0.000 2.121 91 A HA -0.138 4.182 4.320 0.000 0.000 0.218 91 A C 2.028 179.639 177.584 0.045 0.000 1.154 91 A CA 1.125 53.188 52.037 0.044 0.000 0.679 91 A CB -0.443 18.581 19.000 0.039 0.000 0.795 91 A HN 0.707 nan 8.150 nan 0.000 0.458 92 E N -0.519 119.715 120.200 0.057 0.000 2.371 92 E HA 0.074 4.424 4.350 0.000 0.000 0.194 92 E C -0.303 176.329 176.600 0.053 0.000 1.012 92 E CA -0.241 56.192 56.400 0.055 0.000 0.860 92 E CB -0.070 29.674 29.700 0.074 0.000 0.811 92 E HN 0.585 nan 8.360 nan 0.000 0.502 93 L N 1.628 122.884 121.223 0.055 0.000 2.462 93 L HA -0.013 4.327 4.340 0.000 0.000 0.272 93 L C 1.574 178.469 176.870 0.042 0.000 1.166 93 L CA -0.237 54.633 54.840 0.050 0.000 0.880 93 L CB 0.897 42.985 42.059 0.048 0.000 1.142 93 L HN 0.076 nan 8.230 nan 0.000 0.473 94 S N 1.594 117.318 115.700 0.040 0.000 2.456 94 S HA 0.158 4.628 4.470 0.000 0.000 0.224 94 S C 0.903 175.525 174.600 0.037 0.000 1.035 94 S CA 0.092 58.314 58.200 0.036 0.000 0.940 94 S CB 0.217 63.436 63.200 0.032 0.000 0.799 94 S HN 0.645 nan 8.310 nan 0.000 0.508 95 A N 2.846 125.689 122.820 0.039 0.000 2.313 95 A HA 0.657 4.978 4.320 0.000 0.000 0.261 95 A C -2.541 175.071 177.584 0.046 0.000 1.090 95 A CA -1.589 50.474 52.037 0.043 0.000 0.807 95 A CB -0.619 18.405 19.000 0.041 0.000 1.055 95 A HN 0.298 nan 8.150 nan 0.000 0.492 96 P HA 0.290 nan 4.420 nan 0.000 0.269 96 P C -0.950 176.375 177.300 0.042 0.000 1.209 96 P CA 0.023 63.160 63.100 0.062 0.000 0.776 96 P CB 0.363 32.133 31.700 0.117 0.000 0.876 97 L N 4.118 125.352 121.223 0.017 0.000 2.343 97 L HA 0.505 4.845 4.340 0.000 0.000 0.278 97 L C -1.163 175.680 176.870 -0.045 0.000 0.996 97 L CA -0.196 54.642 54.840 -0.003 0.000 0.831 97 L CB 0.611 42.672 42.059 0.004 0.000 1.232 97 L HN 0.216 nan 8.230 nan 0.000 0.413 98 I N 4.407 124.940 120.570 -0.062 0.000 2.362 98 I HA 0.361 4.531 4.170 0.000 0.000 0.289 98 I C -0.002 176.033 176.117 -0.138 0.000 0.994 98 I CA -0.504 60.722 61.300 -0.123 0.000 1.158 98 I CB 1.641 39.556 38.000 -0.142 0.000 1.315 98 I HN 0.634 nan 8.210 nan 0.000 0.451 99 E N 6.000 126.102 120.200 -0.163 0.000 2.289 99 E HA 0.442 4.792 4.350 0.000 0.000 0.278 99 E C -1.417 174.977 176.600 -0.343 0.000 1.032 99 E CA -0.405 55.855 56.400 -0.233 0.000 0.854 99 E CB 1.341 30.929 29.700 -0.186 0.000 1.046 99 E HN 0.353 nan 8.360 nan 0.000 0.409 100 V N 5.418 125.042 119.914 -0.484 0.000 2.656 100 V HA 0.317 4.437 4.120 0.000 0.000 0.307 100 V C -0.853 174.847 176.094 -0.656 0.000 1.051 100 V CA -0.817 61.160 62.300 -0.538 0.000 0.893 100 V CB 1.899 33.321 31.823 -0.670 0.000 0.999 100 V HN 0.699 nan 8.190 nan 0.000 0.426 101 H N 4.248 123.227 119.070 -0.151 0.000 2.667 101 H HA 0.511 5.067 4.556 0.000 0.000 0.353 101 H C 0.682 175.999 175.328 -0.018 0.000 1.072 101 H CA -0.597 55.419 56.048 -0.053 0.000 1.214 101 H CB 2.441 32.196 29.762 -0.011 0.000 1.600 101 H HN 0.478 nan 8.280 nan 0.000 0.527 102 I N 1.105 121.804 120.570 0.215 0.000 2.202 102 I HA -0.189 3.982 4.170 0.000 0.000 0.242 102 I C 1.291 177.508 176.117 0.166 0.000 1.091 102 I CA 1.067 62.495 61.300 0.214 0.000 1.368 102 I CB 0.084 38.282 38.000 0.330 0.000 1.058 102 I HN 0.427 nan 8.210 nan 0.000 0.410 103 S N 0.790 116.594 115.700 0.175 0.000 2.632 103 S HA 0.154 4.625 4.470 0.000 0.000 0.271 103 S C 0.179 174.782 174.600 0.006 0.000 1.260 103 S CA -0.759 57.454 58.200 0.021 0.000 1.010 103 S CB 1.039 64.160 63.200 -0.133 0.000 0.965 103 S HN 0.209 nan 8.310 nan 0.000 0.534 104 N N 1.835 120.515 118.700 -0.034 0.000 2.466 104 N HA 0.064 4.804 4.740 0.000 0.000 0.263 104 N C 0.906 176.350 175.510 -0.109 0.000 1.178 104 N CA -0.090 52.942 53.050 -0.031 0.000 0.983 104 N CB 0.017 38.499 38.487 -0.008 0.000 1.331 104 N HN 0.520 nan 8.380 nan 0.000 0.500 105 V N 3.600 123.398 119.914 -0.192 0.000 2.568 105 V HA -0.206 3.914 4.120 0.000 0.000 0.253 105 V C 1.578 177.415 176.094 -0.429 0.000 1.072 105 V CA 1.522 63.608 62.300 -0.356 0.000 1.084 105 V CB -0.678 30.868 31.823 -0.461 0.000 0.676 105 V HN 0.728 nan 8.190 nan 0.000 0.469 106 H N -0.858 118.134 119.070 -0.130 0.000 2.548 106 H HA 0.245 4.801 4.556 0.000 0.000 0.268 106 H C 1.915 177.162 175.328 -0.136 0.000 0.975 106 H CA 0.965 56.928 56.048 -0.142 0.000 1.195 106 H CB 0.136 29.837 29.762 -0.102 0.000 1.397 106 H HN 0.487 nan 8.280 nan 0.000 0.572 107 A N 0.842 123.633 122.820 -0.047 0.000 2.379 107 A HA 0.172 4.492 4.320 0.000 0.000 0.236 107 A C 1.364 178.877 177.584 -0.117 0.000 1.272 107 A CA -0.230 51.767 52.037 -0.066 0.000 0.886 107 A CB 0.184 19.153 19.000 -0.052 0.000 0.962 107 A HN 0.176 nan 8.150 nan 0.000 0.504 108 R N -0.330 120.064 120.500 -0.177 0.000 3.237 108 R HA 0.460 4.800 4.340 0.000 0.000 0.193 108 R C -0.724 175.409 176.300 -0.279 0.000 1.551 108 R CA -0.855 55.110 56.100 -0.224 0.000 0.855 108 R CB -0.052 30.088 30.300 -0.266 0.000 2.062 108 R HN 0.216 nan 8.270 nan 0.000 0.507 109 E N 1.648 121.593 120.200 -0.424 0.000 2.383 109 E HA -0.017 4.333 4.350 0.000 0.000 0.264 109 E C 0.591 176.848 176.600 -0.572 0.000 1.050 109 E CA -0.045 56.039 56.400 -0.527 0.000 0.896 109 E CB 0.590 29.774 29.700 -0.859 0.000 0.982 109 E HN 0.314 nan 8.360 nan 0.000 0.424 110 E N 1.512 121.515 120.200 -0.328 0.000 2.130 110 E HA -0.191 4.159 4.350 0.000 0.000 0.196 110 E C 1.630 178.107 176.600 -0.206 0.000 0.998 110 E CA 1.075 57.359 56.400 -0.194 0.000 0.806 110 E CB -0.199 29.500 29.700 -0.002 0.000 0.738 110 E HN 0.658 nan 8.360 nan 0.000 0.459 111 F N -0.214 119.685 119.950 -0.086 0.000 2.641 111 F HA 0.051 4.578 4.527 0.000 0.000 0.298 111 F C 1.739 177.359 175.800 -0.300 0.000 1.146 111 F CA 0.498 58.457 58.000 -0.069 0.000 1.464 111 F CB -0.392 38.584 39.000 -0.041 0.000 1.101 111 F HN -0.169 nan 8.300 nan 0.000 0.585 112 R N 0.477 120.539 120.500 -0.731 0.000 2.317 112 R HA 0.205 4.545 4.340 0.000 0.000 0.208 112 R C 1.327 177.268 176.300 -0.598 0.000 0.914 112 R CA 0.038 55.544 56.100 -0.990 0.000 1.060 112 R CB -0.079 29.678 30.300 -0.905 0.000 1.015 112 R HN 0.329 nan 8.270 nan 0.000 0.498 113 R N 0.249 120.414 120.500 -0.558 0.000 2.359 113 R HA 0.090 4.430 4.340 0.000 0.000 0.231 113 R C -0.061 175.928 176.300 -0.519 0.000 0.913 113 R CA 0.291 56.080 56.100 -0.517 0.000 1.075 113 R CB 0.415 30.430 30.300 -0.475 0.000 1.087 113 R HN 0.258 nan 8.270 nan 0.000 0.515 114 H N -0.582 118.487 119.070 -0.001 0.000 2.591 114 H HA 0.110 4.666 4.556 0.000 0.000 0.241 114 H C -0.155 175.145 175.328 -0.046 0.000 1.292 114 H CA -0.467 55.567 56.048 -0.024 0.000 1.022 114 H CB 0.479 30.197 29.762 -0.073 0.000 1.875 114 H HN -0.049 nan 8.280 nan 0.000 0.570 115 S N 0.514 116.289 115.700 0.125 0.000 2.593 115 S HA -0.119 4.351 4.470 0.000 0.000 0.300 115 S C 1.011 175.637 174.600 0.043 0.000 1.267 115 S CA -0.078 58.197 58.200 0.126 0.000 1.065 115 S CB 0.248 63.539 63.200 0.152 0.000 0.807 115 S HN 0.339 nan 8.310 nan 0.000 0.499 116 Y N 3.591 123.957 120.300 0.110 0.000 2.457 116 Y HA 0.117 4.667 4.550 0.000 0.000 0.292 116 Y C 1.720 177.654 175.900 0.056 0.000 1.125 116 Y CA 0.843 58.990 58.100 0.078 0.000 1.254 116 Y CB -0.038 38.458 38.460 0.061 0.000 1.012 116 Y HN 0.601 nan 8.280 nan 0.000 0.555 117 L N -2.173 119.164 121.223 0.191 0.000 2.307 117 L HA -0.077 4.263 4.340 0.000 0.000 0.211 117 L C 2.326 179.243 176.870 0.079 0.000 1.099 117 L CA 0.474 55.383 54.840 0.114 0.000 0.816 117 L CB -0.465 41.640 42.059 0.076 0.000 0.952 117 L HN -0.032 nan 8.230 nan 0.000 0.455 118 S N 0.623 116.373 115.700 0.083 0.000 2.365 118 S HA -0.114 4.356 4.470 0.000 0.000 0.225 118 S C -0.401 174.228 174.600 0.047 0.000 1.039 118 S CA 1.677 59.912 58.200 0.060 0.000 1.033 118 S CB -1.014 62.234 63.200 0.079 0.000 0.887 118 S HN 0.305 nan 8.310 nan 0.000 0.447 119 P HA 0.009 nan 4.420 nan 0.000 0.222 119 P C 1.024 178.351 177.300 0.044 0.000 1.147 119 P CA 0.781 63.912 63.100 0.051 0.000 0.790 119 P CB -0.177 31.562 31.700 0.065 0.000 0.780 120 I N -5.623 114.976 120.570 0.049 0.000 4.018 120 I HA 0.390 4.560 4.170 0.000 0.000 0.337 120 I C 0.783 176.914 176.117 0.024 0.000 1.327 120 I CA -0.854 60.469 61.300 0.040 0.000 1.100 120 I CB -0.698 37.331 38.000 0.049 0.000 1.025 120 I HN -0.274 nan 8.210 nan 0.000 0.396 121 A N 0.735 123.562 122.820 0.013 0.000 2.322 121 A HA 0.539 4.859 4.320 0.000 0.000 0.269 121 A C 1.338 178.906 177.584 -0.026 0.000 1.094 121 A CA 0.098 52.128 52.037 -0.011 0.000 0.807 121 A CB 0.178 19.160 19.000 -0.029 0.000 1.047 121 A HN 0.294 nan 8.150 nan 0.000 0.487 122 T N 0.707 115.234 114.554 -0.044 0.000 2.737 122 T HA 0.242 4.592 4.350 0.000 0.000 0.265 122 T C 0.974 175.599 174.700 -0.125 0.000 1.038 122 T CA 1.658 63.719 62.100 -0.065 0.000 1.144 122 T CB -0.198 68.635 68.868 -0.058 0.000 0.866 122 T HN 1.228 nan 8.240 nan 0.000 0.434 123 G N -0.495 108.204 108.800 -0.169 0.000 2.660 123 G HA2 0.548 4.508 3.960 0.000 0.000 0.290 123 G HA3 0.548 4.508 3.960 0.000 0.000 0.290 123 G C -2.065 172.738 174.900 -0.163 0.000 1.432 123 G CA -0.620 44.362 45.100 -0.196 0.000 0.807 123 G HN 0.131 nan 8.290 nan 0.000 0.485 124 V N 0.567 120.401 119.914 -0.132 0.000 2.638 124 V HA 0.577 4.697 4.120 0.000 0.000 0.306 124 V C -0.508 175.526 176.094 -0.099 0.000 1.052 124 V CA -0.565 61.673 62.300 -0.103 0.000 0.885 124 V CB 1.656 33.465 31.823 -0.023 0.000 0.999 124 V HN 0.652 nan 8.190 nan 0.000 0.424 125 I N 4.402 124.896 120.570 -0.127 0.000 2.418 125 I HA 0.634 4.804 4.170 0.000 0.000 0.287 125 I C -0.907 175.169 176.117 -0.068 0.000 1.008 125 I CA -0.765 60.476 61.300 -0.099 0.000 1.104 125 I CB 2.072 39.993 38.000 -0.132 0.000 1.264 125 I HN 0.291 nan 8.210 nan 0.000 0.438 126 V N 4.622 124.539 119.914 0.006 0.000 2.709 126 V HA 0.612 4.733 4.120 0.000 0.000 0.308 126 V C 0.721 176.847 176.094 0.053 0.000 1.062 126 V CA 0.044 62.384 62.300 0.067 0.000 0.901 126 V CB 1.702 33.608 31.823 0.139 0.000 1.003 126 V HN 1.012 nan 8.190 nan 0.000 0.425 127 G N 3.980 112.812 108.800 0.054 0.000 2.162 127 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 127 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 127 G C 0.421 175.339 174.900 0.030 0.000 0.976 127 G CA 0.498 45.621 45.100 0.038 0.000 0.655 127 G HN 0.677 nan 8.290 nan 0.000 0.533 128 L N 0.682 121.921 121.223 0.026 0.000 2.653 128 L HA 0.428 4.769 4.340 0.000 0.000 0.232 128 L C 1.958 178.854 176.870 0.044 0.000 1.169 128 L CA 0.270 55.125 54.840 0.025 0.000 0.951 128 L CB -0.670 41.395 42.059 0.011 0.000 1.181 128 L HN 0.861 nan 8.230 nan 0.000 0.460 129 G N 1.080 109.917 108.800 0.063 0.000 2.566 129 G HA2 -0.389 3.571 3.960 0.000 0.000 0.280 129 G HA3 -0.389 3.571 3.960 0.000 0.000 0.280 129 G C 0.570 175.555 174.900 0.142 0.000 1.225 129 G CA 0.336 45.495 45.100 0.098 0.000 0.966 129 G HN 0.111 nan 8.290 nan 0.000 0.560 130 I N 0.943 121.604 120.570 0.152 0.000 2.394 130 I HA -0.047 4.123 4.170 0.000 0.000 0.251 130 I C 2.814 179.058 176.117 0.211 0.000 1.136 130 I CA 2.442 63.864 61.300 0.205 0.000 1.425 130 I CB -0.206 37.854 38.000 0.100 0.000 1.079 130 I HN 0.609 nan 8.210 nan 0.000 0.425 131 Q N -0.132 119.740 119.800 0.120 0.000 2.364 131 Q HA -0.133 4.207 4.340 0.000 0.000 0.207 131 Q C 2.162 178.210 176.000 0.080 0.000 0.970 131 Q CA 1.037 56.894 55.803 0.090 0.000 0.888 131 Q CB -0.247 28.524 28.738 0.055 0.000 0.951 131 Q HN 0.632 nan 8.270 nan 0.000 0.469 132 G N -0.138 108.695 108.800 0.056 0.000 2.469 132 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 132 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 132 G C 0.853 175.703 174.900 -0.083 0.000 1.150 132 G CA 0.872 45.944 45.100 -0.047 0.000 0.763 132 G HN 0.400 nan 8.290 nan 0.000 0.561 133 Y N 0.576 120.870 120.300 -0.010 0.000 2.181 133 Y HA 0.002 4.552 4.550 0.000 0.000 0.288 133 Y C 2.829 178.724 175.900 -0.009 0.000 1.146 133 Y CA 0.966 59.055 58.100 -0.018 0.000 1.164 133 Y CB -0.271 38.172 38.460 -0.028 0.000 0.982 133 Y HN 0.075 nan 8.280 nan 0.000 0.515 134 L N -0.801 120.519 121.223 0.162 0.000 2.093 134 L HA -0.192 4.148 4.340 0.000 0.000 0.208 134 L C 2.138 179.050 176.870 0.070 0.000 1.085 134 L CA 1.027 55.922 54.840 0.093 0.000 0.755 134 L CB -0.715 41.385 42.059 0.069 0.000 0.904 134 L HN 0.279 nan 8.230 nan 0.000 0.435 135 L N -0.039 121.218 121.223 0.057 0.000 2.093 135 L HA -0.136 4.204 4.340 0.000 0.000 0.208 135 L C 2.938 179.845 176.870 0.060 0.000 1.085 135 L CA 0.981 55.851 54.840 0.049 0.000 0.755 135 L CB -0.705 41.370 42.059 0.026 0.000 0.904 135 L HN 0.225 nan 8.230 nan 0.000 0.435 136 A N 0.251 123.089 122.820 0.031 0.000 1.902 136 A HA -0.176 4.144 4.320 0.000 0.000 0.217 136 A C 2.270 179.914 177.584 0.100 0.000 1.181 136 A CA 1.396 53.451 52.037 0.030 0.000 0.623 136 A CB -0.672 18.307 19.000 -0.035 0.000 0.818 136 A HN 0.343 nan 8.150 nan 0.000 0.443 137 L N -1.255 120.021 121.223 0.088 0.000 2.042 137 L HA -0.198 4.142 4.340 0.000 0.000 0.210 137 L C 2.823 179.747 176.870 0.090 0.000 1.076 137 L CA 1.860 56.751 54.840 0.083 0.000 0.749 137 L CB -0.397 41.701 42.059 0.064 0.000 0.893 137 L HN 0.451 nan 8.230 nan 0.000 0.432 138 R N -1.008 119.548 120.500 0.094 0.000 2.092 138 R HA -0.237 4.103 4.340 0.000 0.000 0.231 138 R C 2.418 178.789 176.300 0.119 0.000 1.119 138 R CA 1.463 57.615 56.100 0.087 0.000 0.970 138 R CB -0.371 29.975 30.300 0.077 0.000 0.864 138 R HN 0.294 nan 8.270 nan 0.000 0.440 139 Y N 1.013 121.336 120.300 0.038 0.000 2.128 139 Y HA -0.222 4.329 4.550 0.000 0.000 0.284 139 Y C 1.733 177.683 175.900 0.084 0.000 1.154 139 Y CA 1.882 60.014 58.100 0.053 0.000 1.149 139 Y CB -0.240 38.207 38.460 -0.023 0.000 0.976 139 Y HN 0.025 nan 8.280 nan 0.000 0.505 140 L N -0.271 121.021 121.223 0.114 0.000 2.141 140 L HA -0.168 4.172 4.340 0.000 0.000 0.209 140 L C 2.753 179.621 176.870 -0.003 0.000 1.094 140 L CA 1.031 55.893 54.840 0.037 0.000 0.763 140 L CB -0.901 41.219 42.059 0.102 0.000 0.908 140 L HN 0.343 nan 8.230 nan 0.000 0.437 141 A N -0.216 122.611 122.820 0.012 0.000 1.929 141 A HA -0.207 4.113 4.320 0.000 0.000 0.216 141 A C 2.210 179.778 177.584 -0.028 0.000 1.176 141 A CA 1.605 53.641 52.037 -0.001 0.000 0.628 141 A CB -0.312 18.694 19.000 0.010 0.000 0.816 141 A HN 0.355 nan 8.150 nan 0.000 0.444 142 E N -0.759 119.418 120.200 -0.039 0.000 2.216 142 E HA -0.109 4.241 4.350 0.000 0.000 0.192 142 E C 0.736 177.226 176.600 -0.184 0.000 0.988 142 E CA 0.789 57.139 56.400 -0.083 0.000 0.834 142 E CB -0.159 29.511 29.700 -0.050 0.000 0.772 142 E HN 0.729 nan 8.360 nan 0.000 0.479 143 H N -0.677 118.230 119.070 -0.272 0.000 2.568 143 H HA 0.382 4.938 4.556 0.000 0.000 0.302 143 H C 0.543 175.784 175.328 -0.145 0.000 1.065 143 H CA 0.250 56.140 56.048 -0.262 0.000 1.140 143 H CB -0.219 29.266 29.762 -0.461 0.000 1.474 143 H HN 0.149 nan 8.280 nan 0.000 0.545 144 V N 0.000 119.888 119.914 -0.044 0.000 2.409 144 V HA 0.000 4.120 4.120 0.000 0.000 0.244 144 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 144 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556