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 2ijc_1_C DATA FIRST_RESID 3 DATA SEQUENCE TRLEWAKASP DAYAAXLGLE KALAKAGLER PLIELVYLRT SQINGCAYCV DATA SEQUENCE NXHANDARKA GETEQRLQAL CVWQETPYFT PRERAALAWT EQLARLSQGA DATA SEQUENCE LPHGLLDELR EHFDDKEIAE LTLAVSAINA WNRFGVGXGX QP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.720 174.700 0.034 0.000 1.109 3 T CA 0.000 62.110 62.100 0.016 0.000 1.349 3 T CB 0.000 68.879 68.868 0.018 0.000 0.612 4 R N 1.509 122.037 120.500 0.048 0.000 2.189 4 R HA 0.198 4.542 4.340 0.006 0.000 0.218 4 R C 0.213 176.547 176.300 0.057 0.000 1.074 4 R CA 0.529 56.657 56.100 0.046 0.000 0.991 4 R CB 0.084 30.410 30.300 0.044 0.000 0.883 4 R HN 0.301 nan 8.270 nan 0.000 0.457 5 L N 0.780 122.055 121.223 0.087 0.000 2.516 5 L HA 0.205 4.549 4.340 0.006 0.000 0.267 5 L C -1.223 175.733 176.870 0.144 0.000 0.957 5 L CA -0.605 54.301 54.840 0.109 0.000 0.860 5 L CB 2.069 44.206 42.059 0.131 0.000 1.265 5 L HN -0.081 nan 8.230 nan 0.000 0.403 6 E N 6.072 126.314 120.200 0.071 0.000 1.999 6 E HA -0.025 4.328 4.350 0.006 0.000 0.296 6 E C 0.686 177.282 176.600 -0.006 0.000 1.187 6 E CA -0.032 56.358 56.400 -0.017 0.000 1.229 6 E CB -0.045 29.615 29.700 -0.066 0.000 1.131 6 E HN 0.829 nan 8.360 nan 0.000 0.478 7 W N 1.222 122.540 121.300 0.030 0.000 2.374 7 W HA -0.165 4.498 4.660 0.006 0.000 0.288 7 W C 1.189 177.714 176.519 0.011 0.000 1.218 7 W CA 1.002 58.385 57.345 0.063 0.000 1.245 7 W CB -0.625 28.941 29.460 0.176 0.000 1.126 7 W HN 0.281 nan 8.180 nan 0.000 0.545 8 A N 1.667 123.941 122.820 -0.909 0.000 1.930 8 A HA -0.149 4.175 4.320 0.006 0.000 0.217 8 A C 2.199 179.559 177.584 -0.372 0.000 1.175 8 A CA 1.693 53.234 52.037 -0.827 0.000 0.627 8 A CB -0.684 17.619 19.000 -1.161 0.000 0.815 8 A HN 0.272 nan 8.150 nan 0.000 0.443 9 K N -0.393 119.832 120.400 -0.291 0.000 2.057 9 K HA -0.042 4.281 4.320 0.006 0.000 0.206 9 K C 2.307 178.871 176.600 -0.059 0.000 1.050 9 K CA 1.079 57.272 56.287 -0.157 0.000 0.935 9 K CB -0.266 32.156 32.500 -0.130 0.000 0.715 9 K HN 0.441 nan 8.250 nan 0.000 0.439 10 A N 0.697 123.513 122.820 -0.006 0.000 1.898 10 A HA -0.061 4.263 4.320 0.006 0.000 0.216 10 A C 1.340 178.972 177.584 0.080 0.000 1.181 10 A CA 1.252 53.322 52.037 0.056 0.000 0.620 10 A CB 0.042 19.108 19.000 0.111 0.000 0.819 10 A HN 0.194 nan 8.150 nan 0.000 0.442 11 S N -0.955 114.815 115.700 0.117 0.000 2.524 11 S HA 0.506 4.979 4.470 0.006 0.000 0.227 11 S C -2.401 172.275 174.600 0.128 0.000 1.304 11 S CA -1.259 57.024 58.200 0.139 0.000 1.185 11 S CB 1.187 64.511 63.200 0.207 0.000 1.104 11 S HN 0.028 nan 8.310 nan 0.000 0.475 12 P HA -0.039 nan 4.420 nan 0.000 0.218 12 P C 0.615 178.001 177.300 0.142 0.000 1.149 12 P CA 0.946 64.098 63.100 0.086 0.000 0.817 12 P CB 0.183 31.911 31.700 0.048 0.000 0.785 13 D N -0.755 119.714 120.400 0.115 0.000 2.144 13 D HA -0.083 4.561 4.640 0.006 0.000 0.200 13 D C 2.042 178.411 176.300 0.116 0.000 0.978 13 D CA 1.379 55.438 54.000 0.098 0.000 0.833 13 D CB -0.822 40.023 40.800 0.076 0.000 0.961 13 D HN 0.026 nan 8.370 nan 0.000 0.470 14 A N 0.287 123.214 122.820 0.178 0.000 1.858 14 A HA -0.238 4.085 4.320 0.006 0.000 0.216 14 A C 2.222 179.959 177.584 0.256 0.000 1.190 14 A CA 1.484 53.657 52.037 0.225 0.000 0.617 14 A CB -1.217 18.001 19.000 0.364 0.000 0.827 14 A HN 0.349 nan 8.150 nan 0.000 0.443 15 Y N 0.748 121.162 120.300 0.190 0.000 2.128 15 Y HA -0.166 4.388 4.550 0.006 0.000 0.284 15 Y C 2.617 178.557 175.900 0.067 0.000 1.154 15 Y CA 1.553 59.685 58.100 0.055 0.000 1.149 15 Y CB -0.610 37.720 38.460 -0.218 0.000 0.976 15 Y HN 0.300 nan 8.280 nan 0.000 0.505 16 A N 1.061 123.832 122.820 -0.080 0.000 1.930 16 A HA 0.139 4.463 4.320 0.006 0.000 0.217 16 A C 1.802 179.308 177.584 -0.129 0.000 1.175 16 A CA 0.892 52.838 52.037 -0.151 0.000 0.627 16 A CB -1.520 17.483 19.000 0.004 0.000 0.815 16 A HN 0.574 nan 8.150 nan 0.000 0.443 20 G N 0.807 109.586 108.800 -0.035 0.000 2.471 20 G HA2 -0.122 3.842 3.960 0.006 0.000 0.219 20 G HA3 -0.122 3.842 3.960 0.006 0.000 0.219 20 G C 1.270 176.188 174.900 0.029 0.000 1.125 20 G CA 0.720 45.817 45.100 -0.004 0.000 0.775 20 G HN 0.254 nan 8.290 nan 0.000 0.548 21 L N 0.076 121.322 121.223 0.040 0.000 2.072 21 L HA 0.010 4.354 4.340 0.006 0.000 0.205 21 L C 2.805 179.764 176.870 0.149 0.000 1.079 21 L CA 0.775 55.660 54.840 0.075 0.000 0.752 21 L CB -0.319 41.768 42.059 0.047 0.000 0.906 21 L HN 0.100 nan 8.230 nan 0.000 0.436 22 E N 0.807 121.138 120.200 0.218 0.000 2.110 22 E HA -0.185 4.169 4.350 0.006 0.000 0.193 22 E C 2.093 178.763 176.600 0.116 0.000 0.988 22 E CA 1.064 57.595 56.400 0.218 0.000 0.804 22 E CB -0.088 29.779 29.700 0.278 0.000 0.745 22 E HN 0.492 nan 8.360 nan 0.000 0.458 23 K N 0.729 121.180 120.400 0.084 0.000 2.026 23 K HA -0.053 4.271 4.320 0.006 0.000 0.208 23 K C 2.244 178.872 176.600 0.047 0.000 1.048 23 K CA 1.183 57.501 56.287 0.052 0.000 0.929 23 K CB -0.204 32.317 32.500 0.035 0.000 0.713 23 K HN 0.044 nan 8.250 nan 0.000 0.439 24 A N 1.768 124.618 122.820 0.050 0.000 1.917 24 A HA -0.182 4.142 4.320 0.006 0.000 0.219 24 A C 2.147 179.760 177.584 0.049 0.000 1.182 24 A CA 1.864 53.928 52.037 0.045 0.000 0.633 24 A CB -0.628 18.398 19.000 0.043 0.000 0.819 24 A HN 0.309 nan 8.150 nan 0.000 0.448 25 L N -2.466 118.796 121.223 0.066 0.000 2.341 25 L HA 0.420 4.764 4.340 0.006 0.000 0.214 25 L C 2.321 179.213 176.870 0.036 0.000 1.115 25 L CA 1.336 56.211 54.840 0.059 0.000 0.820 25 L CB -1.237 40.874 42.059 0.088 0.000 0.944 25 L HN 0.150 nan 8.230 nan 0.000 0.452 26 A N 0.530 123.371 122.820 0.035 0.000 2.024 26 A HA -0.155 4.168 4.320 0.006 0.000 0.220 26 A C 2.274 179.869 177.584 0.019 0.000 1.164 26 A CA 1.715 53.764 52.037 0.020 0.000 0.643 26 A CB -0.485 18.529 19.000 0.023 0.000 0.806 26 A HN 0.550 nan 8.150 nan 0.000 0.451 27 K N -0.685 119.729 120.400 0.024 0.000 2.361 27 K HA 0.343 4.667 4.320 0.006 0.000 0.194 27 K C 0.775 177.388 176.600 0.022 0.000 1.032 27 K CA 0.281 56.581 56.287 0.021 0.000 1.048 27 K CB 0.143 32.656 32.500 0.022 0.000 0.842 27 K HN 0.434 nan 8.250 nan 0.000 0.526 28 A N 0.487 123.322 122.820 0.026 0.000 2.366 28 A HA 0.340 4.664 4.320 0.006 0.000 0.249 28 A C 1.380 178.981 177.584 0.027 0.000 1.084 28 A CA 0.236 52.290 52.037 0.028 0.000 0.794 28 A CB 0.301 19.320 19.000 0.032 0.000 1.034 28 A HN 0.305 nan 8.150 nan 0.000 0.491 29 G N 0.006 108.825 108.800 0.031 0.000 2.422 29 G HA2 0.085 4.049 3.960 0.006 0.000 0.218 29 G HA3 0.085 4.049 3.960 0.006 0.000 0.218 29 G C 0.685 175.612 174.900 0.044 0.000 1.140 29 G CA 0.456 45.577 45.100 0.035 0.000 0.775 29 G HN 0.629 nan 8.290 nan 0.000 0.545 30 L N 1.757 123.011 121.223 0.052 0.000 2.578 30 L HA 0.156 4.499 4.340 0.006 0.000 0.279 30 L C -0.040 176.861 176.870 0.052 0.000 1.227 30 L CA -0.348 54.533 54.840 0.068 0.000 0.900 30 L CB 0.300 42.391 42.059 0.054 0.000 1.144 30 L HN 0.212 nan 8.230 nan 0.000 0.496 31 E N 3.356 123.594 120.200 0.064 0.000 2.529 31 E HA -0.097 4.257 4.350 0.006 0.000 0.259 31 E C 0.856 177.471 176.600 0.024 0.000 0.966 31 E CA 0.220 56.646 56.400 0.043 0.000 0.937 31 E CB 0.308 30.040 29.700 0.053 0.000 0.923 31 E HN 0.388 nan 8.360 nan 0.000 0.468 32 R N 4.877 125.381 120.500 0.006 0.000 2.081 32 R HA -0.076 4.268 4.340 0.006 0.000 0.235 32 R C -0.955 175.336 176.300 -0.015 0.000 1.131 32 R CA 1.487 57.576 56.100 -0.019 0.000 0.960 32 R CB -1.178 29.108 30.300 -0.023 0.000 0.856 32 R HN 0.488 nan 8.270 nan 0.000 0.436 33 P HA -0.109 nan 4.420 nan 0.000 0.217 33 P C 1.199 178.520 177.300 0.034 0.000 1.150 33 P CA 0.813 63.925 63.100 0.021 0.000 0.832 33 P CB -0.077 31.642 31.700 0.031 0.000 0.787 34 L N -0.774 120.474 121.223 0.043 0.000 2.083 34 L HA -0.131 4.213 4.340 0.006 0.000 0.209 34 L C 2.173 179.058 176.870 0.026 0.000 1.083 34 L CA 1.761 56.631 54.840 0.050 0.000 0.752 34 L CB -0.923 41.187 42.059 0.086 0.000 0.899 34 L HN -0.147 nan 8.230 nan 0.000 0.433 35 I N -0.723 119.849 120.570 0.004 0.000 2.315 35 I HA -0.184 3.990 4.170 0.006 0.000 0.248 35 I C 2.237 178.319 176.117 -0.057 0.000 1.117 35 I CA 0.734 62.022 61.300 -0.020 0.000 1.404 35 I CB -0.388 37.551 38.000 -0.102 0.000 1.071 35 I HN 0.288 nan 8.210 nan 0.000 0.419 36 E N 0.764 120.925 120.200 -0.064 0.000 2.150 36 E HA -0.127 4.227 4.350 0.006 0.000 0.193 36 E C 2.349 178.979 176.600 0.050 0.000 0.985 36 E CA 0.983 57.367 56.400 -0.028 0.000 0.814 36 E CB -0.138 29.573 29.700 0.020 0.000 0.752 36 E HN 0.520 nan 8.360 nan 0.000 0.466 37 L N 0.330 121.578 121.223 0.042 0.000 2.056 37 L HA -0.134 4.209 4.340 0.006 0.000 0.207 37 L C 2.553 179.419 176.870 -0.007 0.000 1.078 37 L CA 0.668 55.522 54.840 0.023 0.000 0.749 37 L CB -0.550 41.507 42.059 -0.003 0.000 0.901 37 L HN -0.025 nan 8.230 nan 0.000 0.433 38 V N -0.865 119.057 119.914 0.014 0.000 2.287 38 V HA -0.337 3.786 4.120 0.006 0.000 0.248 38 V C 2.319 178.454 176.094 0.068 0.000 1.053 38 V CA 1.937 64.254 62.300 0.027 0.000 1.027 38 V CB -0.682 31.188 31.823 0.078 0.000 0.646 38 V HN 0.281 nan 8.190 nan 0.000 0.447 39 Y N -0.621 119.597 120.300 -0.137 0.000 2.145 39 Y HA -0.192 4.361 4.550 0.006 0.000 0.286 39 Y C 2.184 177.998 175.900 -0.144 0.000 1.145 39 Y CA 1.652 59.611 58.100 -0.235 0.000 1.148 39 Y CB -0.679 37.425 38.460 -0.594 0.000 0.981 39 Y HN 0.203 nan 8.280 nan 0.000 0.507 40 L N 0.114 121.393 121.223 0.094 0.000 2.056 40 L HA -0.126 4.217 4.340 0.006 0.000 0.207 40 L C 2.431 179.336 176.870 0.058 0.000 1.078 40 L CA 1.695 56.595 54.840 0.101 0.000 0.749 40 L CB -0.628 41.501 42.059 0.116 0.000 0.901 40 L HN -0.029 nan 8.230 nan 0.000 0.433 41 R N -0.590 119.925 120.500 0.025 0.000 2.081 41 R HA -0.115 4.228 4.340 0.006 0.000 0.235 41 R C 2.129 178.435 176.300 0.010 0.000 1.131 41 R CA 2.242 58.352 56.100 0.015 0.000 0.960 41 R CB -1.104 29.171 30.300 -0.042 0.000 0.856 41 R HN 0.455 nan 8.270 nan 0.000 0.436 42 T N -0.266 114.274 114.554 -0.022 0.000 2.746 42 T HA -0.083 4.270 4.350 0.006 0.000 0.267 42 T C 1.883 176.574 174.700 -0.015 0.000 1.039 42 T CA 1.741 63.816 62.100 -0.042 0.000 1.142 42 T CB -0.283 68.523 68.868 -0.104 0.000 0.866 42 T HN 0.246 nan 8.240 nan 0.000 0.444 43 S N 1.363 117.066 115.700 0.006 0.000 2.382 43 S HA -0.130 4.344 4.470 0.006 0.000 0.228 43 S C 2.207 176.839 174.600 0.053 0.000 1.027 43 S CA 0.968 59.195 58.200 0.046 0.000 0.991 43 S CB -0.305 62.950 63.200 0.091 0.000 0.823 43 S HN 0.547 nan 8.310 nan 0.000 0.469 44 Q N 0.638 120.469 119.800 0.051 0.000 2.002 44 Q HA -0.074 4.270 4.340 0.006 0.000 0.204 44 Q C 2.193 178.217 176.000 0.041 0.000 0.988 44 Q CA 1.522 57.357 55.803 0.053 0.000 0.843 44 Q CB -0.408 28.367 28.738 0.062 0.000 0.908 44 Q HN 0.501 nan 8.270 nan 0.000 0.420 45 I N 1.175 121.765 120.570 0.032 0.000 2.163 45 I HA -0.300 3.873 4.170 0.006 0.000 0.243 45 I C 1.636 177.758 176.117 0.009 0.000 1.085 45 I CA 0.947 62.259 61.300 0.019 0.000 1.347 45 I CB -0.346 37.660 38.000 0.010 0.000 1.044 45 I HN 0.224 nan 8.210 nan 0.000 0.408 46 N N 0.863 119.567 118.700 0.007 0.000 2.494 46 N HA -0.018 4.726 4.740 0.006 0.000 0.182 46 N C 1.254 176.776 175.510 0.021 0.000 1.076 46 N CA 1.102 54.155 53.050 0.005 0.000 0.908 46 N CB 0.060 38.546 38.487 -0.002 0.000 0.967 46 N HN 0.492 nan 8.380 nan 0.000 0.449 47 G N 0.723 109.543 108.800 0.033 0.000 2.246 47 G HA2 -0.279 3.685 3.960 0.006 0.000 0.273 47 G HA3 -0.279 3.685 3.960 0.006 0.000 0.273 47 G C 0.014 174.951 174.900 0.062 0.000 1.055 47 G CA 0.290 45.415 45.100 0.042 0.000 0.851 47 G HN 0.480 nan 8.290 nan 0.000 0.500 48 C N 1.063 120.412 119.300 0.081 0.000 2.200 48 C HA 0.739 5.203 4.460 0.006 0.000 0.328 48 C C 1.980 177.053 174.990 0.138 0.000 1.148 48 C CA 0.328 59.420 59.018 0.123 0.000 1.624 48 C CB -0.464 27.370 27.740 0.156 0.000 2.167 48 C HN 1.099 nan 8.230 nan 0.000 0.484 49 A N 4.194 127.094 122.820 0.133 0.000 1.969 49 A HA -0.110 4.214 4.320 0.006 0.000 0.218 49 A C 1.774 179.439 177.584 0.135 0.000 1.169 49 A CA 1.451 53.557 52.037 0.115 0.000 0.635 49 A CB -0.739 18.321 19.000 0.100 0.000 0.810 49 A HN 1.006 nan 8.150 nan 0.000 0.445 50 Y N 0.008 120.352 120.300 0.074 0.000 2.145 50 Y HA -0.289 4.265 4.550 0.007 0.000 0.286 50 Y C 2.547 178.493 175.900 0.077 0.000 1.145 50 Y CA 1.917 60.062 58.100 0.073 0.000 1.148 50 Y CB -0.654 37.865 38.460 0.098 0.000 0.981 50 Y HN 0.362 nan 8.280 nan 0.000 0.507 51 C N -1.277 118.133 119.300 0.184 0.000 2.450 51 C HA -0.069 4.395 4.460 0.006 0.000 0.279 51 C C 2.809 177.886 174.990 0.146 0.000 1.335 51 C CA 0.771 59.895 59.018 0.177 0.000 1.749 51 C CB -1.075 26.847 27.740 0.302 0.000 1.963 51 C HN 0.488 nan 8.230 nan 0.000 0.501 52 V N 1.612 121.589 119.914 0.106 0.000 2.261 52 V HA -0.157 3.966 4.120 0.006 0.000 0.246 52 V C 1.342 177.454 176.094 0.030 0.000 1.047 52 V CA 1.860 64.212 62.300 0.087 0.000 1.015 52 V CB -0.745 31.121 31.823 0.072 0.000 0.642 52 V HN 0.625 nan 8.190 nan 0.000 0.446 56 A N 1.884 124.749 122.820 0.076 0.000 1.877 56 A HA -0.199 4.125 4.320 0.006 0.000 0.216 56 A C 2.064 179.648 177.584 0.001 0.000 1.186 56 A CA 2.032 54.095 52.037 0.044 0.000 0.620 56 A CB -0.350 18.672 19.000 0.036 0.000 0.822 56 A HN 0.284 nan 8.150 nan 0.000 0.443 57 N N 0.615 119.290 118.700 -0.041 0.000 2.104 57 N HA -0.138 4.606 4.740 0.006 0.000 0.190 57 N C 1.179 176.654 175.510 -0.057 0.000 1.024 57 N CA 1.736 54.751 53.050 -0.059 0.000 0.853 57 N CB -0.497 37.935 38.487 -0.093 0.000 1.008 57 N HN 0.476 nan 8.380 nan 0.000 0.424 58 D N 0.464 120.819 120.400 -0.075 0.000 2.103 58 D HA 0.025 4.669 4.640 0.006 0.000 0.199 58 D C 1.887 178.174 176.300 -0.020 0.000 0.978 58 D CA 1.165 55.126 54.000 -0.065 0.000 0.829 58 D CB -0.482 40.258 40.800 -0.099 0.000 0.981 58 D HN 0.207 nan 8.370 nan 0.000 0.464 59 A N 1.055 123.882 122.820 0.012 0.000 1.892 59 A HA -0.256 4.068 4.320 0.006 0.000 0.218 59 A C 2.172 179.760 177.584 0.008 0.000 1.188 59 A CA 1.913 53.964 52.037 0.022 0.000 0.631 59 A CB -0.640 18.390 19.000 0.050 0.000 0.822 59 A HN 0.141 nan 8.150 nan 0.000 0.447 60 R N -0.522 119.979 120.500 0.002 0.000 2.091 60 R HA -0.187 4.156 4.340 0.006 0.000 0.238 60 R C 2.309 178.601 176.300 -0.014 0.000 1.136 60 R CA 1.838 57.934 56.100 -0.007 0.000 0.959 60 R CB -0.217 30.077 30.300 -0.011 0.000 0.856 60 R HN 0.428 nan 8.270 nan 0.000 0.437 61 K N 0.396 120.784 120.400 -0.020 0.000 2.057 61 K HA -0.084 4.239 4.320 0.006 0.000 0.207 61 K C 1.523 178.112 176.600 -0.019 0.000 1.049 61 K CA 1.549 57.822 56.287 -0.024 0.000 0.931 61 K CB -0.144 32.336 32.500 -0.033 0.000 0.714 61 K HN 0.263 nan 8.250 nan 0.000 0.440 62 A N 0.405 123.215 122.820 -0.016 0.000 2.235 62 A HA 0.150 4.473 4.320 0.006 0.000 0.208 62 A C 1.041 178.619 177.584 -0.009 0.000 1.172 62 A CA 0.871 52.901 52.037 -0.012 0.000 0.786 62 A CB -0.648 18.347 19.000 -0.009 0.000 0.804 62 A HN 0.455 nan 8.150 nan 0.000 0.479 63 G N 0.296 109.090 108.800 -0.010 0.000 2.412 63 G HA2 -0.260 3.704 3.960 0.006 0.000 0.297 63 G HA3 -0.260 3.704 3.960 0.006 0.000 0.297 63 G C 0.004 174.898 174.900 -0.011 0.000 0.965 63 G CA 0.656 45.750 45.100 -0.011 0.000 1.134 63 G HN 0.731 nan 8.290 nan 0.000 0.511 64 E N -0.732 119.465 120.200 -0.004 0.000 3.593 64 E HA 0.069 4.423 4.350 0.006 0.000 0.311 64 E C 0.607 177.198 176.600 -0.014 0.000 0.834 64 E CA 1.750 58.148 56.400 -0.003 0.000 1.014 64 E CB 0.176 29.889 29.700 0.021 0.000 1.006 64 E HN 0.397 nan 8.360 nan 0.000 0.521 65 T N 3.935 118.471 114.554 -0.029 0.000 3.293 65 T HA 0.130 4.484 4.350 0.006 0.000 0.320 65 T C 0.272 174.933 174.700 -0.065 0.000 0.995 65 T CA -0.748 61.315 62.100 -0.062 0.000 1.041 65 T CB 0.677 69.488 68.868 -0.095 0.000 1.058 65 T HN 0.402 nan 8.240 nan 0.000 0.453 66 E N 2.278 122.441 120.200 -0.062 0.000 2.118 66 E HA -0.214 4.140 4.350 0.006 0.000 0.195 66 E C 1.771 178.321 176.600 -0.082 0.000 0.992 66 E CA 1.258 57.628 56.400 -0.050 0.000 0.804 66 E CB 0.116 29.791 29.700 -0.041 0.000 0.741 66 E HN 0.769 nan 8.360 nan 0.000 0.458 67 Q N 0.653 120.355 119.800 -0.164 0.000 2.096 67 Q HA -0.168 4.175 4.340 0.006 0.000 0.204 67 Q C 2.149 177.972 176.000 -0.295 0.000 0.982 67 Q CA 1.544 57.170 55.803 -0.295 0.000 0.850 67 Q CB 0.069 28.500 28.738 -0.511 0.000 0.901 67 Q HN 0.125 nan 8.270 nan 0.000 0.422 68 R N -0.499 119.855 120.500 -0.243 0.000 2.119 68 R HA 0.030 4.373 4.340 0.006 0.000 0.222 68 R C 2.311 178.710 176.300 0.165 0.000 1.088 68 R CA 0.695 56.720 56.100 -0.124 0.000 0.984 68 R CB -0.002 30.163 30.300 -0.224 0.000 0.884 68 R HN 0.283 nan 8.270 nan 0.000 0.447 69 L N 1.110 122.384 121.223 0.084 0.000 2.093 69 L HA -0.219 4.124 4.340 0.006 0.000 0.208 69 L C 2.673 179.619 176.870 0.128 0.000 1.085 69 L CA 1.456 56.366 54.840 0.116 0.000 0.755 69 L CB -0.382 41.713 42.059 0.060 0.000 0.904 69 L HN 0.330 nan 8.230 nan 0.000 0.435 70 Q N -0.465 119.390 119.800 0.091 0.000 2.311 70 Q HA -0.048 4.296 4.340 0.006 0.000 0.203 70 Q C 1.879 177.973 176.000 0.157 0.000 0.954 70 Q CA 1.143 57.004 55.803 0.096 0.000 0.885 70 Q CB -0.079 28.690 28.738 0.052 0.000 0.963 70 Q HN 0.374 nan 8.270 nan 0.000 0.471 71 A N 0.732 123.692 122.820 0.234 0.000 2.195 71 A HA 0.107 4.431 4.320 0.006 0.000 0.210 71 A C 1.886 179.752 177.584 0.471 0.000 1.165 71 A CA -0.033 52.226 52.037 0.369 0.000 0.806 71 A CB -0.186 19.140 19.000 0.542 0.000 0.847 71 A HN 0.341 nan 8.150 nan 0.000 0.482 72 L N 0.937 122.427 121.223 0.446 0.000 2.013 72 L HA -0.259 4.085 4.340 0.006 0.000 0.212 72 L C 2.643 179.684 176.870 0.284 0.000 1.073 72 L CA 2.648 57.684 54.840 0.325 0.000 0.753 72 L CB -0.812 41.374 42.059 0.211 0.000 0.890 72 L HN 0.670 nan 8.230 nan 0.000 0.432 73 C N -2.033 117.398 119.300 0.219 0.000 2.437 73 C HA 0.077 4.540 4.460 0.006 0.000 0.283 73 C C 1.704 176.777 174.990 0.139 0.000 1.424 73 C CA 0.182 59.302 59.018 0.170 0.000 1.782 73 C CB -1.981 25.829 27.740 0.116 0.000 1.833 73 C HN 0.457 nan 8.230 nan 0.000 0.532 74 V N -2.109 117.893 119.914 0.147 0.000 2.838 74 V HA 0.308 4.432 4.120 0.006 0.000 0.363 74 V C 1.474 177.575 176.094 0.011 0.000 1.324 74 V CA -0.535 61.785 62.300 0.033 0.000 1.220 74 V CB -1.548 30.301 31.823 0.044 0.000 1.328 74 V HN 0.778 nan 8.190 nan 0.000 0.595 75 W N 0.869 122.191 121.300 0.037 0.000 2.350 75 W HA -0.182 4.480 4.660 0.002 0.000 0.289 75 W C 1.344 177.900 176.519 0.061 0.000 1.215 75 W CA 1.330 58.697 57.345 0.037 0.000 1.236 75 W CB -0.914 28.310 29.460 -0.393 0.000 1.130 75 W HN 0.389 nan 8.180 nan 0.000 0.541 76 Q N 1.058 120.294 119.800 -0.940 0.000 2.077 76 Q HA -0.178 4.165 4.340 0.006 0.000 0.206 76 Q C 1.575 177.390 176.000 -0.308 0.000 0.989 76 Q CA 1.960 57.210 55.803 -0.923 0.000 0.853 76 Q CB -0.510 27.644 28.738 -0.973 0.000 0.907 76 Q HN 0.173 nan 8.270 nan 0.000 0.418 77 E N 0.654 120.733 120.200 -0.202 0.000 2.411 77 E HA 0.088 4.442 4.350 0.006 0.000 0.204 77 E C -0.351 176.207 176.600 -0.070 0.000 1.059 77 E CA 0.109 56.444 56.400 -0.108 0.000 1.112 77 E CB 0.046 29.688 29.700 -0.097 0.000 1.168 77 E HN 0.394 nan 8.360 nan 0.000 0.445 78 T N -2.114 112.422 114.554 -0.029 0.000 2.950 78 T HA 0.558 4.911 4.350 0.006 0.000 0.288 78 T C -2.253 172.324 174.700 -0.205 0.000 1.035 78 T CA -1.744 60.253 62.100 -0.171 0.000 1.028 78 T CB 2.534 71.378 68.868 -0.040 0.000 1.109 78 T HN -0.202 nan 8.240 nan 0.000 0.514 79 P HA 0.277 nan 4.420 nan 0.000 0.262 79 P C -0.281 176.894 177.300 -0.209 0.000 1.651 79 P CA -0.331 62.611 63.100 -0.264 0.000 1.119 79 P CB -0.214 31.346 31.700 -0.233 0.000 1.552 80 Y N -0.660 119.611 120.300 -0.050 0.000 2.523 80 Y HA 0.257 4.808 4.550 0.001 0.000 0.279 80 Y C 0.767 176.338 175.900 -0.549 0.000 1.139 80 Y CA -0.343 57.537 58.100 -0.366 0.000 1.296 80 Y CB -0.415 37.689 38.460 -0.594 0.000 1.045 80 Y HN -0.143 nan 8.280 nan 0.000 0.538 81 F N -0.575 119.487 119.950 0.188 0.000 2.546 81 F HA 0.439 4.972 4.527 0.010 0.000 0.320 81 F C 0.690 176.538 175.800 0.081 0.000 1.076 81 F CA -1.806 56.272 58.000 0.130 0.000 0.928 81 F CB 0.996 40.080 39.000 0.140 0.000 1.189 81 F HN -0.309 nan 8.300 nan 0.000 0.465 82 T N -0.967 113.717 114.554 0.216 0.000 2.813 82 T HA 0.202 4.555 4.350 0.006 0.000 0.297 82 T C -2.029 172.715 174.700 0.072 0.000 1.036 82 T CA -1.467 60.699 62.100 0.110 0.000 1.044 82 T CB 1.088 69.995 68.868 0.064 0.000 0.993 82 T HN 0.303 nan 8.240 nan 0.000 0.535 83 P HA -0.099 nan 4.420 nan 0.000 0.217 83 P C 1.626 178.715 177.300 -0.353 0.000 1.148 83 P CA 0.971 64.046 63.100 -0.042 0.000 0.828 83 P CB 0.025 31.808 31.700 0.138 0.000 0.783 84 R N 0.399 120.763 120.500 -0.227 0.000 2.073 84 R HA -0.114 4.229 4.340 0.006 0.000 0.229 84 R C 1.961 178.210 176.300 -0.084 0.000 1.120 84 R CA 1.458 57.362 56.100 -0.327 0.000 0.967 84 R CB -0.316 29.807 30.300 -0.294 0.000 0.862 84 R HN 0.175 nan 8.270 nan 0.000 0.436 85 E N -0.028 120.161 120.200 -0.019 0.000 2.077 85 E HA -0.171 4.183 4.350 0.006 0.000 0.193 85 E C 2.225 178.705 176.600 -0.199 0.000 0.989 85 E CA 1.153 57.544 56.400 -0.015 0.000 0.800 85 E CB -0.000 29.753 29.700 0.088 0.000 0.746 85 E HN 0.331 nan 8.360 nan 0.000 0.452 86 R N 0.575 120.980 120.500 -0.157 0.000 2.073 86 R HA -0.117 4.226 4.340 0.006 0.000 0.234 86 R C 2.430 178.622 176.300 -0.180 0.000 1.134 86 R CA 1.200 57.180 56.100 -0.200 0.000 0.952 86 R CB -0.383 30.021 30.300 0.172 0.000 0.850 86 R HN 0.117 nan 8.270 nan 0.000 0.433 87 A N 1.359 124.102 122.820 -0.128 0.000 1.877 87 A HA -0.137 4.187 4.320 0.006 0.000 0.216 87 A C 2.391 180.002 177.584 0.045 0.000 1.186 87 A CA 1.781 53.806 52.037 -0.019 0.000 0.620 87 A CB -0.693 18.247 19.000 -0.099 0.000 0.822 87 A HN 0.412 nan 8.150 nan 0.000 0.443 88 A N -0.646 122.201 122.820 0.045 0.000 1.972 88 A HA 0.026 4.349 4.320 0.006 0.000 0.219 88 A C 2.138 179.656 177.584 -0.109 0.000 1.169 88 A CA 1.419 53.416 52.037 -0.066 0.000 0.635 88 A CB -0.476 18.500 19.000 -0.039 0.000 0.810 88 A HN 0.475 nan 8.150 nan 0.000 0.446 89 L N -1.180 119.828 121.223 -0.358 0.000 2.179 89 L HA -0.071 4.273 4.340 0.006 0.000 0.208 89 L C 3.049 179.778 176.870 -0.235 0.000 1.096 89 L CA 0.710 55.173 54.840 -0.629 0.000 0.779 89 L CB -0.463 40.604 42.059 -1.653 0.000 0.922 89 L HN 0.429 nan 8.230 nan 0.000 0.443 90 A N -0.132 122.692 122.820 0.007 0.000 1.883 90 A HA -0.285 4.038 4.320 0.006 0.000 0.217 90 A C 2.176 179.911 177.584 0.252 0.000 1.186 90 A CA 1.519 53.747 52.037 0.319 0.000 0.624 90 A CB -1.089 18.111 19.000 0.333 0.000 0.822 90 A HN 0.641 nan 8.150 nan 0.000 0.444 91 W N 0.895 122.185 121.300 -0.017 0.000 2.333 91 W HA -0.215 4.448 4.660 0.006 0.000 0.316 91 W C 2.180 178.666 176.519 -0.055 0.000 1.215 91 W CA 2.258 59.575 57.345 -0.046 0.000 1.278 91 W CB -0.524 28.878 29.460 -0.098 0.000 1.154 91 W HN 0.381 nan 8.180 nan 0.000 0.486 92 T N 0.892 115.484 114.554 0.064 0.000 2.652 92 T HA -0.252 4.101 4.350 0.006 0.000 0.267 92 T C 1.524 176.185 174.700 -0.064 0.000 1.039 92 T CA 1.912 63.982 62.100 -0.050 0.000 1.153 92 T CB -0.595 68.236 68.868 -0.063 0.000 0.863 92 T HN 0.196 nan 8.240 nan 0.000 0.428 93 E N 1.036 121.248 120.200 0.020 0.000 2.070 93 E HA -0.179 4.174 4.350 0.006 0.000 0.197 93 E C 2.547 179.133 176.600 -0.023 0.000 1.004 93 E CA 1.083 57.515 56.400 0.052 0.000 0.805 93 E CB -0.223 29.589 29.700 0.186 0.000 0.744 93 E HN 0.519 nan 8.360 nan 0.000 0.451 94 Q N 0.278 120.044 119.800 -0.056 0.000 2.079 94 Q HA -0.060 4.283 4.340 0.006 0.000 0.200 94 Q C 2.550 178.422 176.000 -0.214 0.000 0.974 94 Q CA 0.842 56.571 55.803 -0.124 0.000 0.840 94 Q CB -0.310 28.350 28.738 -0.130 0.000 0.898 94 Q HN 0.363 nan 8.270 nan 0.000 0.430 95 L N 0.140 121.169 121.223 -0.324 0.000 2.156 95 L HA -0.074 4.270 4.340 0.006 0.000 0.208 95 L C 2.492 179.236 176.870 -0.211 0.000 1.095 95 L CA 0.717 55.352 54.840 -0.342 0.000 0.770 95 L CB -0.717 41.044 42.059 -0.496 0.000 0.914 95 L HN 0.095 nan 8.230 nan 0.000 0.439 96 A N 0.780 123.504 122.820 -0.160 0.000 1.892 96 A HA -0.200 4.124 4.320 0.006 0.000 0.218 96 A C 2.068 179.594 177.584 -0.096 0.000 1.188 96 A CA 1.499 53.471 52.037 -0.109 0.000 0.631 96 A CB -0.443 18.514 19.000 -0.071 0.000 0.822 96 A HN 0.395 nan 8.150 nan 0.000 0.447 97 R N -0.566 119.879 120.500 -0.091 0.000 2.555 97 R HA 0.239 4.582 4.340 0.006 0.000 0.272 97 R C 1.011 177.257 176.300 -0.090 0.000 1.089 97 R CA -0.321 55.734 56.100 -0.076 0.000 1.126 97 R CB -0.230 30.036 30.300 -0.056 0.000 1.250 97 R HN 0.383 nan 8.270 nan 0.000 0.551 98 L N 1.115 122.270 121.223 -0.113 0.000 2.187 98 L HA -0.195 4.149 4.340 0.006 0.000 0.213 98 L C 2.112 178.929 176.870 -0.088 0.000 1.100 98 L CA 1.882 56.651 54.840 -0.117 0.000 0.765 98 L CB -0.276 41.701 42.059 -0.137 0.000 0.904 98 L HN 0.221 nan 8.230 nan 0.000 0.437 99 S N -2.378 113.276 115.700 -0.076 0.000 2.515 99 S HA -0.092 4.382 4.470 0.006 0.000 0.231 99 S C 1.590 176.159 174.600 -0.053 0.000 0.987 99 S CA 0.286 58.449 58.200 -0.062 0.000 0.936 99 S CB -0.301 62.864 63.200 -0.058 0.000 0.766 99 S HN 0.485 nan 8.310 nan 0.000 0.528 100 Q N 1.185 120.952 119.800 -0.054 0.000 2.360 100 Q HA 0.453 4.797 4.340 0.006 0.000 0.202 100 Q C 0.977 176.951 176.000 -0.043 0.000 0.915 100 Q CA 0.607 56.384 55.803 -0.044 0.000 0.943 100 Q CB 0.449 29.162 28.738 -0.042 0.000 1.064 100 Q HN 0.729 nan 8.270 nan 0.000 0.511 101 G N -0.503 108.267 108.800 -0.050 0.000 2.369 101 G HA2 0.335 4.299 3.960 0.006 0.000 0.293 101 G HA3 0.335 4.299 3.960 0.006 0.000 0.293 101 G C -1.419 173.445 174.900 -0.060 0.000 1.301 101 G CA -0.538 44.534 45.100 -0.046 0.000 0.913 101 G HN 0.195 nan 8.290 nan 0.000 0.540 102 A N -0.927 121.858 122.820 -0.058 0.000 2.386 102 A HA 0.705 5.029 4.320 0.006 0.000 0.246 102 A C 0.385 177.896 177.584 -0.123 0.000 1.089 102 A CA 0.723 52.711 52.037 -0.081 0.000 0.790 102 A CB 0.161 19.123 19.000 -0.063 0.000 1.042 102 A HN 2.197 nan 8.150 nan 0.000 0.497 103 L N -0.739 120.384 121.223 -0.167 0.000 2.322 103 L HA 0.738 5.082 4.340 0.006 0.000 0.279 103 L C -2.662 174.038 176.870 -0.283 0.000 1.036 103 L CA -2.154 52.578 54.840 -0.180 0.000 0.807 103 L CB 0.143 42.101 42.059 -0.169 0.000 1.226 103 L HN 0.275 nan 8.230 nan 0.000 0.433 104 P HA 0.163 nan 4.420 nan 0.000 0.267 104 P C 0.191 177.401 177.300 -0.150 0.000 1.209 104 P CA -0.011 62.979 63.100 -0.184 0.000 0.763 104 P CB 0.252 31.931 31.700 -0.034 0.000 0.816 105 H N 2.248 121.359 119.070 0.068 0.000 2.456 105 H HA -0.073 4.487 4.556 0.006 0.000 0.296 105 H C 2.102 177.484 175.328 0.090 0.000 1.079 105 H CA 1.667 57.762 56.048 0.078 0.000 1.322 105 H CB -0.701 29.093 29.762 0.054 0.000 1.388 105 H HN 0.585 nan 8.280 nan 0.000 0.538 106 G N 1.234 110.135 108.800 0.169 0.000 2.470 106 G HA2 -0.195 3.769 3.960 0.006 0.000 0.220 106 G HA3 -0.195 3.769 3.960 0.006 0.000 0.220 106 G C 1.823 176.804 174.900 0.135 0.000 1.121 106 G CA 0.234 45.413 45.100 0.131 0.000 0.766 106 G HN 0.209 nan 8.290 nan 0.000 0.553 107 L N 0.177 121.498 121.223 0.163 0.000 1.990 107 L HA -0.047 4.296 4.340 0.006 0.000 0.213 107 L C 2.641 179.628 176.870 0.196 0.000 1.072 107 L CA 1.626 56.603 54.840 0.227 0.000 0.755 107 L CB -0.706 41.540 42.059 0.312 0.000 0.889 107 L HN 0.241 nan 8.230 nan 0.000 0.432 108 L N -0.654 120.695 121.223 0.210 0.000 2.079 108 L HA -0.232 4.112 4.340 0.006 0.000 0.210 108 L C 2.099 178.953 176.870 -0.027 0.000 1.081 108 L CA 1.860 56.689 54.840 -0.018 0.000 0.752 108 L CB -1.005 41.108 42.059 0.090 0.000 0.896 108 L HN 0.336 nan 8.230 nan 0.000 0.433 109 D N -0.319 120.110 120.400 0.048 0.000 2.149 109 D HA -0.207 4.436 4.640 0.006 0.000 0.198 109 D C 2.080 178.405 176.300 0.042 0.000 0.990 109 D CA 1.474 55.498 54.000 0.040 0.000 0.839 109 D CB 0.080 40.914 40.800 0.058 0.000 0.948 109 D HN 0.553 nan 8.370 nan 0.000 0.460 110 E N -0.151 120.092 120.200 0.072 0.000 2.072 110 E HA -0.138 4.216 4.350 0.006 0.000 0.191 110 E C 2.066 178.766 176.600 0.167 0.000 0.985 110 E CA 0.542 57.012 56.400 0.116 0.000 0.801 110 E CB 0.040 29.824 29.700 0.140 0.000 0.750 110 E HN 0.221 nan 8.360 nan 0.000 0.452 111 L N -0.723 120.551 121.223 0.085 0.000 2.313 111 L HA 0.069 4.413 4.340 0.006 0.000 0.214 111 L C 1.727 178.716 176.870 0.199 0.000 1.119 111 L CA 1.290 56.226 54.840 0.160 0.000 0.809 111 L CB -0.645 41.349 42.059 -0.107 0.000 0.933 111 L HN -0.145 nan 8.230 nan 0.000 0.449 112 R N 0.614 121.144 120.500 0.049 0.000 2.241 112 R HA -0.084 4.259 4.340 0.006 0.000 0.224 112 R C 1.847 178.140 176.300 -0.012 0.000 1.101 112 R CA 1.091 57.207 56.100 0.026 0.000 0.995 112 R CB -0.307 29.988 30.300 -0.008 0.000 0.870 112 R HN 0.609 nan 8.270 nan 0.000 0.463 113 E N -0.873 119.300 120.200 -0.045 0.000 2.347 113 E HA -0.113 4.240 4.350 0.006 0.000 0.196 113 E C 1.046 177.355 176.600 -0.485 0.000 1.008 113 E CA 0.686 56.938 56.400 -0.246 0.000 0.852 113 E CB 0.212 29.734 29.700 -0.296 0.000 0.783 113 E HN 0.556 nan 8.360 nan 0.000 0.505 114 H N -1.931 117.069 119.070 -0.117 0.000 2.926 114 H HA 0.176 4.735 4.556 0.005 0.000 0.249 114 H C -0.000 174.973 175.328 -0.592 0.000 0.963 114 H CA 0.222 56.048 56.048 -0.370 0.000 1.158 114 H CB 0.770 30.232 29.762 -0.499 0.000 1.445 114 H HN -0.032 nan 8.280 nan 0.000 0.452 115 F N 2.233 122.201 119.950 0.030 0.000 2.546 115 F HA 0.223 4.754 4.527 0.007 0.000 0.320 115 F C 0.127 175.900 175.800 -0.046 0.000 1.076 115 F CA -1.427 56.560 58.000 -0.022 0.000 0.928 115 F CB 1.455 40.417 39.000 -0.063 0.000 1.189 115 F HN 0.000 nan 8.300 nan 0.000 0.465 116 D N -0.515 119.967 120.400 0.137 0.000 2.411 116 D HA 0.135 4.778 4.640 0.006 0.000 0.251 116 D C 0.289 176.623 176.300 0.056 0.000 1.201 116 D CA -0.350 53.689 54.000 0.066 0.000 0.996 116 D CB 0.663 41.485 40.800 0.038 0.000 1.101 116 D HN 0.368 nan 8.370 nan 0.000 0.504 117 D N -0.824 119.590 120.400 0.023 0.000 2.144 117 D HA -0.146 4.497 4.640 0.006 0.000 0.200 117 D C 1.646 177.949 176.300 0.005 0.000 0.978 117 D CA 1.110 55.113 54.000 0.004 0.000 0.833 117 D CB -0.165 40.636 40.800 0.003 0.000 0.961 117 D HN 0.540 nan 8.370 nan 0.000 0.470 118 K N 0.867 121.277 120.400 0.017 0.000 2.032 118 K HA -0.184 4.139 4.320 0.006 0.000 0.209 118 K C 1.887 178.498 176.600 0.017 0.000 1.048 118 K CA 1.327 57.626 56.287 0.019 0.000 0.927 118 K CB 0.090 32.605 32.500 0.024 0.000 0.712 118 K HN 0.068 nan 8.250 nan 0.000 0.441 119 E N 0.176 120.398 120.200 0.037 0.000 2.077 119 E HA -0.182 4.171 4.350 0.006 0.000 0.193 119 E C 1.964 178.511 176.600 -0.088 0.000 0.989 119 E CA 1.213 57.638 56.400 0.041 0.000 0.800 119 E CB -0.027 29.789 29.700 0.193 0.000 0.746 119 E HN 0.280 nan 8.360 nan 0.000 0.452 120 I N 1.106 121.601 120.570 -0.125 0.000 2.208 120 I HA -0.262 3.912 4.170 0.006 0.000 0.245 120 I C 2.444 178.492 176.117 -0.115 0.000 1.097 120 I CA 1.312 62.462 61.300 -0.250 0.000 1.363 120 I CB -1.572 36.294 38.000 -0.224 0.000 1.051 120 I HN 0.042 nan 8.210 nan 0.000 0.413 121 A N 0.457 123.253 122.820 -0.040 0.000 1.969 121 A HA -0.174 4.149 4.320 0.006 0.000 0.218 121 A C 2.246 179.841 177.584 0.018 0.000 1.169 121 A CA 1.354 53.397 52.037 0.011 0.000 0.635 121 A CB -0.481 18.529 19.000 0.017 0.000 0.810 121 A HN 0.522 nan 8.150 nan 0.000 0.445 122 E N -0.669 119.530 120.200 -0.001 0.000 2.076 122 E HA -0.112 4.242 4.350 0.006 0.000 0.190 122 E C 1.922 178.531 176.600 0.015 0.000 0.979 122 E CA 0.907 57.316 56.400 0.015 0.000 0.807 122 E CB -0.280 29.430 29.700 0.016 0.000 0.761 122 E HN 0.454 nan 8.360 nan 0.000 0.454 123 L N 1.393 122.588 121.223 -0.048 0.000 2.013 123 L HA -0.205 4.139 4.340 0.006 0.000 0.212 123 L C 2.140 179.063 176.870 0.087 0.000 1.073 123 L CA 2.089 56.897 54.840 -0.053 0.000 0.753 123 L CB -0.879 41.003 42.059 -0.294 0.000 0.890 123 L HN 0.056 nan 8.230 nan 0.000 0.432 124 T N -0.402 114.235 114.554 0.139 0.000 2.821 124 T HA -0.153 4.201 4.350 0.006 0.000 0.267 124 T C 1.846 176.604 174.700 0.096 0.000 1.046 124 T CA 1.382 63.609 62.100 0.213 0.000 1.139 124 T CB -0.397 68.644 68.868 0.289 0.000 0.871 124 T HN 0.311 nan 8.240 nan 0.000 0.454 125 L N 1.402 122.670 121.223 0.076 0.000 2.042 125 L HA -0.046 4.297 4.340 0.006 0.000 0.210 125 L C 2.623 179.545 176.870 0.087 0.000 1.076 125 L CA 1.854 56.733 54.840 0.065 0.000 0.749 125 L CB -0.804 41.293 42.059 0.063 0.000 0.893 125 L HN 0.239 nan 8.230 nan 0.000 0.432 126 A N -1.276 121.617 122.820 0.121 0.000 1.877 126 A HA -0.157 4.166 4.320 0.006 0.000 0.216 126 A C 2.261 179.886 177.584 0.068 0.000 1.186 126 A CA 1.965 54.131 52.037 0.216 0.000 0.620 126 A CB -1.149 18.004 19.000 0.255 0.000 0.822 126 A HN 0.285 nan 8.150 nan 0.000 0.443 127 V N 0.029 119.958 119.914 0.026 0.000 2.252 127 V HA -0.288 3.835 4.120 0.006 0.000 0.249 127 V C 2.853 178.884 176.094 -0.105 0.000 1.056 127 V CA 2.569 64.831 62.300 -0.063 0.000 1.022 127 V CB -0.949 30.839 31.823 -0.059 0.000 0.641 127 V HN 0.583 nan 8.190 nan 0.000 0.445 128 S N -0.181 115.480 115.700 -0.064 0.000 2.368 128 S HA -0.183 4.290 4.470 0.006 0.000 0.225 128 S C 2.189 176.739 174.600 -0.084 0.000 1.030 128 S CA 1.433 59.588 58.200 -0.075 0.000 0.999 128 S CB -0.569 62.603 63.200 -0.047 0.000 0.844 128 S HN 0.669 nan 8.310 nan 0.000 0.459 129 A N 1.358 124.152 122.820 -0.045 0.000 1.865 129 A HA -0.116 4.208 4.320 0.006 0.000 0.217 129 A C 2.150 179.709 177.584 -0.042 0.000 1.191 129 A CA 1.680 53.708 52.037 -0.014 0.000 0.623 129 A CB -0.770 18.338 19.000 0.181 0.000 0.826 129 A HN 0.447 nan 8.150 nan 0.000 0.444 130 I N 0.389 120.790 120.570 -0.282 0.000 2.315 130 I HA -0.201 3.973 4.170 0.006 0.000 0.248 130 I C 1.879 177.917 176.117 -0.131 0.000 1.117 130 I CA 1.521 62.579 61.300 -0.402 0.000 1.404 130 I CB -0.526 36.834 38.000 -1.067 0.000 1.071 130 I HN 0.277 nan 8.210 nan 0.000 0.419 131 N N 0.983 119.595 118.700 -0.146 0.000 2.149 131 N HA -0.193 4.550 4.740 0.006 0.000 0.188 131 N C 1.872 177.334 175.510 -0.079 0.000 1.019 131 N CA 1.650 54.639 53.050 -0.102 0.000 0.857 131 N CB -0.272 38.144 38.487 -0.117 0.000 0.997 131 N HN 0.548 nan 8.380 nan 0.000 0.426 132 A N 0.422 123.185 122.820 -0.096 0.000 1.858 132 A HA -0.134 4.190 4.320 0.006 0.000 0.216 132 A C 2.101 179.681 177.584 -0.007 0.000 1.190 132 A CA 1.185 53.149 52.037 -0.121 0.000 0.617 132 A CB -1.255 17.619 19.000 -0.209 0.000 0.827 132 A HN 0.419 nan 8.150 nan 0.000 0.443 133 W N 0.382 121.721 121.300 0.065 0.000 2.342 133 W HA -0.171 4.492 4.660 0.006 0.000 0.297 133 W C 2.154 178.752 176.519 0.132 0.000 1.213 133 W CA 1.008 58.444 57.345 0.151 0.000 1.251 133 W CB -0.320 29.242 29.460 0.171 0.000 1.136 133 W HN 0.332 nan 8.180 nan 0.000 0.526 134 N N 0.195 119.054 118.700 0.265 0.000 2.149 134 N HA -0.138 4.606 4.740 0.006 0.000 0.188 134 N C 1.552 177.108 175.510 0.076 0.000 1.019 134 N CA 1.377 54.522 53.050 0.157 0.000 0.857 134 N CB -0.579 37.947 38.487 0.064 0.000 0.997 134 N HN 0.205 nan 8.380 nan 0.000 0.426 135 R N -0.682 119.807 120.500 -0.018 0.000 2.092 135 R HA 0.031 4.375 4.340 0.006 0.000 0.231 135 R C 1.871 178.019 176.300 -0.255 0.000 1.119 135 R CA 0.856 56.859 56.100 -0.162 0.000 0.970 135 R CB -0.283 29.857 30.300 -0.266 0.000 0.864 135 R HN 0.156 nan 8.270 nan 0.000 0.440 136 F N -0.168 119.656 119.950 -0.211 0.000 2.102 136 F HA -0.066 4.464 4.527 0.006 0.000 0.298 136 F C 2.536 178.263 175.800 -0.122 0.000 1.105 136 F CA 1.710 59.499 58.000 -0.352 0.000 1.239 136 F CB -0.973 37.620 39.000 -0.678 0.000 0.991 136 F HN 0.118 nan 8.300 nan 0.000 0.474 137 G N -0.260 108.683 108.800 0.238 0.000 2.459 137 G HA2 -0.205 3.758 3.960 0.006 0.000 0.217 137 G HA3 -0.205 3.758 3.960 0.006 0.000 0.217 137 G C 1.821 176.792 174.900 0.118 0.000 1.183 137 G CA 1.342 46.562 45.100 0.200 0.000 0.776 137 G HN 0.243 nan 8.290 nan 0.000 0.552 138 V N 1.636 121.599 119.914 0.082 0.000 2.244 138 V HA 0.083 4.207 4.120 0.006 0.000 0.244 138 V C 2.428 178.529 176.094 0.012 0.000 1.042 138 V CA 1.135 63.462 62.300 0.044 0.000 1.006 138 V CB -1.285 30.552 31.823 0.023 0.000 0.641 138 V HN 0.482 nan 8.190 nan 0.000 0.446 144 P HA 0.000 nan 4.420 nan 0.000 0.216 144 P CA 0.000 63.194 63.100 0.157 0.000 0.800 144 P CB 0.000 31.725 31.700 0.041 0.000 0.726