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 2qkk_1_J DATA FIRST_RESID 134 DATA SEQUENCE SHMGDFVVVY TDGCCSSNGR RRPRAGIGVY WGPGHPLNVG IRLPGRQTNQ DATA SEQUENCE RAEIHAACKA IEQAKTQNIN KLVLYTNSMF TINGITNWVQ GWKKNGWKTS DATA SEQUENCE AGKEVINKED FVALERLTQG MDIQWMHVPG HSGFIGNEEA DRLAREGAKQ DATA SEQUENCE S 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 134 S HA 0.000 nan 4.470 nan 0.000 0.327 134 S C 0.000 174.678 174.600 0.129 0.000 1.055 134 S CA 0.000 58.227 58.200 0.045 0.000 1.107 134 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 135 H N -0.141 118.943 119.070 0.024 0.000 3.505 135 H HA 0.730 5.286 4.556 -0.000 0.000 0.129 135 H C -0.510 174.840 175.328 0.036 0.000 1.572 135 H CA 0.142 56.207 56.048 0.028 0.000 1.611 135 H CB 0.908 30.687 29.762 0.028 0.000 0.783 135 H HN 0.901 nan 8.280 nan 0.000 0.769 136 M N -0.721 118.969 119.600 0.150 0.000 2.377 136 M HA 0.269 4.749 4.480 -0.000 0.000 0.219 136 M C -1.581 174.740 176.300 0.036 0.000 0.869 136 M CA -0.323 55.024 55.300 0.077 0.000 0.798 136 M CB 0.318 32.939 32.600 0.035 0.000 2.124 136 M HN 0.504 nan 8.290 nan 0.000 0.538 137 G N 1.247 110.122 108.800 0.125 0.000 2.938 137 G HA2 0.886 4.846 3.960 -0.000 0.000 0.258 137 G HA3 0.886 4.846 3.960 -0.000 0.000 0.258 137 G C -1.741 173.264 174.900 0.175 0.000 1.356 137 G CA -0.117 45.073 45.100 0.151 0.000 1.052 137 G HN 1.059 nan 8.290 nan 0.000 0.550 138 D N -2.321 118.225 120.400 0.243 0.000 2.738 138 D HA 0.680 5.320 4.640 -0.000 0.000 0.237 138 D C -0.763 175.756 176.300 0.366 0.000 1.123 138 D CA -0.767 53.322 54.000 0.148 0.000 0.856 138 D CB 1.874 42.709 40.800 0.060 0.000 1.552 138 D HN 0.898 nan 8.370 nan 0.000 0.480 139 F N -0.916 119.031 119.950 -0.005 0.000 2.689 139 F HA 0.373 4.900 4.527 -0.000 0.000 0.313 139 F C -1.623 174.179 175.800 0.003 0.000 1.054 139 F CA -1.570 56.428 58.000 -0.003 0.000 0.952 139 F CB -0.550 38.444 39.000 -0.010 0.000 1.272 139 F HN 0.469 nan 8.300 nan 0.000 0.498 140 V N 0.792 120.695 119.914 -0.019 0.000 3.134 140 V HA 0.949 5.069 4.120 -0.000 0.000 0.313 140 V C -0.735 175.371 176.094 0.021 0.000 1.069 140 V CA -0.836 61.426 62.300 -0.064 0.000 1.048 140 V CB 1.515 33.395 31.823 0.095 0.000 1.119 140 V HN 0.973 nan 8.190 nan 0.000 0.461 141 V N 2.181 122.072 119.914 -0.038 0.000 2.769 141 V HA 0.778 4.898 4.120 -0.000 0.000 0.312 141 V C -0.353 175.606 176.094 -0.225 0.000 1.061 141 V CA -0.378 61.853 62.300 -0.115 0.000 0.931 141 V CB 1.729 33.436 31.823 -0.192 0.000 1.010 141 V HN 0.973 nan 8.190 nan 0.000 0.433 142 V N 4.512 124.166 119.914 -0.433 0.000 2.932 142 V HA 0.594 4.714 4.120 -0.000 0.000 0.307 142 V C -1.971 173.825 176.094 -0.498 0.000 1.147 142 V CA -0.458 61.433 62.300 -0.682 0.000 0.951 142 V CB 2.341 33.298 31.823 -1.444 0.000 1.031 142 V HN 0.762 nan 8.190 nan 0.000 0.426 143 Y N 3.446 123.568 120.300 -0.297 0.000 2.360 143 Y HA 0.726 5.276 4.550 -0.000 0.000 0.337 143 Y C 0.732 176.575 175.900 -0.094 0.000 1.039 143 Y CA -0.169 57.886 58.100 -0.075 0.000 1.109 143 Y CB 2.262 40.755 38.460 0.056 0.000 1.201 143 Y HN 0.751 nan 8.280 nan 0.000 0.458 144 T N -0.608 114.011 114.554 0.108 0.000 2.907 144 T HA 0.670 5.020 4.350 -0.000 0.000 0.292 144 T C -1.510 173.262 174.700 0.119 0.000 1.043 144 T CA -0.852 61.297 62.100 0.082 0.000 1.003 144 T CB 2.389 71.293 68.868 0.060 0.000 1.084 144 T HN 0.586 nan 8.240 nan 0.000 0.483 145 D N -0.238 120.221 120.400 0.099 0.000 2.795 145 D HA 0.491 5.131 4.640 -0.000 0.000 0.206 145 D C -0.597 175.750 176.300 0.079 0.000 1.278 145 D CA -0.328 53.726 54.000 0.090 0.000 0.839 145 D CB 1.314 42.156 40.800 0.069 0.000 1.700 145 D HN 0.984 nan 8.370 nan 0.000 0.549 146 G N 1.912 110.761 108.800 0.081 0.000 2.437 146 G HA2 0.543 4.503 3.960 -0.000 0.000 0.315 146 G HA3 0.543 4.503 3.960 -0.000 0.000 0.315 146 G C 0.323 175.256 174.900 0.053 0.000 1.210 146 G CA -0.567 44.577 45.100 0.073 0.000 0.943 146 G HN 0.842 nan 8.290 nan 0.000 0.471 147 C N 0.208 119.533 119.300 0.041 0.000 2.358 147 C HA 0.870 5.330 4.460 -0.000 0.000 0.354 147 C C 0.336 175.341 174.990 0.025 0.000 1.183 147 C CA -1.346 57.689 59.018 0.029 0.000 2.150 147 C CB 0.972 28.726 27.740 0.023 0.000 2.361 147 C HN 0.843 nan 8.230 nan 0.000 0.535 148 C N 3.028 122.339 119.300 0.018 0.000 3.220 148 C HA 0.546 5.006 4.460 -0.000 0.000 0.352 148 C C 0.019 175.015 174.990 0.010 0.000 1.031 148 C CA 0.015 59.041 59.018 0.013 0.000 1.338 148 C CB -0.443 27.304 27.740 0.011 0.000 1.763 148 C HN 1.172 nan 8.230 nan 0.000 0.548 149 S N 3.168 118.874 115.700 0.010 0.000 2.430 149 S HA 0.336 4.806 4.470 -0.000 0.000 0.282 149 S C 0.950 175.554 174.600 0.006 0.000 1.186 149 S CA 0.301 58.506 58.200 0.008 0.000 1.060 149 S CB 0.344 63.549 63.200 0.009 0.000 0.966 149 S HN 1.164 nan 8.310 nan 0.000 0.501 150 S N 3.842 119.546 115.700 0.005 0.000 2.526 150 S HA 0.252 4.722 4.470 -0.000 0.000 0.247 150 S C -0.017 174.585 174.600 0.004 0.000 1.076 150 S CA -0.836 57.366 58.200 0.003 0.000 1.105 150 S CB -0.768 62.433 63.200 0.001 0.000 0.793 150 S HN 0.798 nan 8.310 nan 0.000 0.458 151 N N 2.123 120.826 118.700 0.005 0.000 2.497 151 N HA 0.446 5.186 4.740 -0.000 0.000 0.268 151 N C 1.010 176.523 175.510 0.004 0.000 1.171 151 N CA 0.365 53.419 53.050 0.005 0.000 0.948 151 N CB 0.712 39.203 38.487 0.007 0.000 1.069 151 N HN 0.565 nan 8.380 nan 0.000 0.460 152 G N 1.286 110.088 108.800 0.004 0.000 2.566 152 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.280 152 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.280 152 G C 0.371 175.272 174.900 0.003 0.000 1.225 152 G CA 0.430 45.532 45.100 0.003 0.000 0.966 152 G HN 0.736 nan 8.290 nan 0.000 0.560 153 R N -0.205 120.297 120.500 0.002 0.000 2.629 153 R HA 0.469 4.809 4.340 -0.000 0.000 0.386 153 R C 1.684 177.985 176.300 0.002 0.000 1.071 153 R CA 1.124 57.225 56.100 0.002 0.000 1.104 153 R CB -0.354 29.947 30.300 0.001 0.000 1.370 153 R HN 0.725 nan 8.270 nan 0.000 0.574 154 R N 1.029 121.531 120.500 0.002 0.000 2.275 154 R HA 0.066 4.406 4.340 -0.000 0.000 0.199 154 R C 0.154 176.455 176.300 0.002 0.000 0.989 154 R CA 0.495 56.597 56.100 0.002 0.000 1.016 154 R CB -0.264 30.038 30.300 0.003 0.000 0.918 154 R HN 0.649 nan 8.270 nan 0.000 0.473 155 R N -1.024 119.477 120.500 0.002 0.000 3.528 155 R HA -0.084 4.256 4.340 -0.000 0.000 0.389 155 R C -3.180 173.121 176.300 0.002 0.000 0.757 155 R CA -0.548 55.553 56.100 0.001 0.000 1.197 155 R CB -1.872 28.428 30.300 0.001 0.000 2.101 155 R HN -0.118 nan 8.270 nan 0.000 0.473 156 P HA 0.178 nan 4.420 nan 0.000 0.272 156 P C -0.737 176.565 177.300 0.003 0.000 1.243 156 P CA -0.056 63.045 63.100 0.002 0.000 0.803 156 P CB 0.366 32.067 31.700 0.001 0.000 0.974 157 R N -0.297 120.205 120.500 0.004 0.000 2.633 157 R HA 0.669 5.009 4.340 -0.000 0.000 0.256 157 R C -1.748 174.557 176.300 0.008 0.000 1.131 157 R CA -0.555 55.548 56.100 0.005 0.000 0.994 157 R CB 1.826 32.130 30.300 0.006 0.000 1.261 157 R HN 0.558 nan 8.270 nan 0.000 0.446 158 A N 1.294 124.119 122.820 0.008 0.000 2.498 158 A HA 0.912 5.232 4.320 -0.000 0.000 0.298 158 A C -0.864 176.731 177.584 0.018 0.000 1.075 158 A CA -0.560 51.486 52.037 0.014 0.000 0.714 158 A CB 2.151 21.160 19.000 0.014 0.000 1.299 158 A HN 0.705 nan 8.150 nan 0.000 0.407 159 G N 0.295 109.111 108.800 0.027 0.000 2.533 159 G HA2 0.574 4.534 3.960 -0.000 0.000 0.304 159 G HA3 0.574 4.534 3.960 -0.000 0.000 0.304 159 G C -0.972 173.957 174.900 0.048 0.000 1.263 159 G CA -0.519 44.601 45.100 0.033 0.000 0.964 159 G HN 0.488 nan 8.290 nan 0.000 0.479 160 I N 1.083 121.686 120.570 0.055 0.000 2.353 160 I HA 0.518 4.688 4.170 -0.000 0.000 0.293 160 I C 0.680 176.843 176.117 0.077 0.000 0.992 160 I CA -0.384 60.961 61.300 0.075 0.000 1.268 160 I CB 1.013 39.062 38.000 0.081 0.000 1.387 160 I HN 0.537 nan 8.210 nan 0.000 0.478 161 G N 5.245 114.094 108.800 0.082 0.000 2.683 161 G HA2 0.545 4.505 3.960 -0.000 0.000 0.299 161 G HA3 0.545 4.505 3.960 -0.000 0.000 0.299 161 G C -1.712 173.235 174.900 0.078 0.000 1.432 161 G CA -0.416 44.733 45.100 0.080 0.000 0.978 161 G HN 0.406 nan 8.290 nan 0.000 0.513 162 V N 3.862 123.829 119.914 0.088 0.000 2.569 162 V HA 0.741 4.861 4.120 -0.000 0.000 0.301 162 V C -2.041 174.083 176.094 0.049 0.000 1.044 162 V CA -0.972 61.339 62.300 0.017 0.000 0.874 162 V CB 1.569 33.419 31.823 0.045 0.000 1.002 162 V HN 0.759 nan 8.190 nan 0.000 0.424 163 Y N 6.271 126.442 120.300 -0.216 0.000 2.331 163 Y HA 0.523 5.073 4.550 -0.000 0.000 0.334 163 Y C -0.392 175.319 175.900 -0.315 0.000 0.960 163 Y CA -0.436 57.582 58.100 -0.136 0.000 1.130 163 Y CB 1.948 40.374 38.460 -0.057 0.000 1.164 163 Y HN 0.788 nan 8.280 nan 0.000 0.458 164 W N 3.480 124.406 121.300 -0.623 0.000 2.907 164 W HA 0.584 5.244 4.660 0.000 0.000 0.271 164 W C 0.654 176.744 176.519 -0.715 0.000 1.253 164 W CA 0.622 57.539 57.345 -0.713 0.000 1.501 164 W CB 0.987 29.695 29.460 -1.253 0.000 1.047 164 W HN 0.885 nan 8.180 nan 0.000 0.610 165 G N -1.232 107.030 108.800 -0.898 0.000 2.328 165 G HA2 0.232 4.191 3.960 -0.000 0.000 0.299 165 G HA3 0.232 4.191 3.960 -0.000 0.000 0.299 165 G C -3.176 171.512 174.900 -0.352 0.000 1.435 165 G CA -1.368 43.393 45.100 -0.566 0.000 0.865 165 G HN -0.486 nan 8.290 nan 0.000 0.601 166 P HA 0.280 nan 4.420 nan 0.000 0.266 166 P C 1.302 178.657 177.300 0.092 0.000 1.193 166 P CA 1.835 65.030 63.100 0.159 0.000 0.770 166 P CB 0.748 32.524 31.700 0.126 0.000 0.836 167 G N 0.859 109.727 108.800 0.113 0.000 2.249 167 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.273 167 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.273 167 G C 0.606 175.538 174.900 0.053 0.000 0.995 167 G CA 0.348 45.488 45.100 0.067 0.000 0.671 167 G HN 0.741 nan 8.290 nan 0.000 0.539 168 H N 1.601 120.660 119.070 -0.018 0.000 3.092 168 H HA 0.054 4.610 4.556 -0.000 0.000 0.332 168 H C -0.500 174.818 175.328 -0.018 0.000 1.029 168 H CA 0.155 56.180 56.048 -0.038 0.000 1.376 168 H CB 1.260 30.992 29.762 -0.050 0.000 1.329 168 H HN 0.226 nan 8.280 nan 0.000 0.598 169 P HA -0.042 nan 4.420 nan 0.000 0.240 169 P C 0.972 178.325 177.300 0.089 0.000 1.190 169 P CA 0.384 63.516 63.100 0.052 0.000 0.781 169 P CB 0.541 32.208 31.700 -0.055 0.000 0.931 170 L N -0.694 120.630 121.223 0.167 0.000 2.585 170 L HA 0.191 4.531 4.340 -0.000 0.000 0.226 170 L C 0.637 177.610 176.870 0.171 0.000 1.113 170 L CA 0.183 54.986 54.840 -0.062 0.000 0.876 170 L CB -1.331 40.296 42.059 -0.720 0.000 1.072 170 L HN -0.168 nan 8.230 nan 0.000 0.468 171 N N 0.110 118.978 118.700 0.280 0.000 2.412 171 N HA 0.213 4.953 4.740 -0.000 0.000 0.258 171 N C -0.573 175.068 175.510 0.218 0.000 1.236 171 N CA 0.340 53.577 53.050 0.311 0.000 0.882 171 N CB 0.840 39.486 38.487 0.265 0.000 1.066 171 N HN -0.201 nan 8.380 nan 0.000 0.465 172 V N -0.297 119.742 119.914 0.209 0.000 2.888 172 V HA 0.745 4.865 4.120 -0.000 0.000 0.309 172 V C 0.361 176.529 176.094 0.123 0.000 1.114 172 V CA -1.028 61.362 62.300 0.150 0.000 0.940 172 V CB 2.263 34.175 31.823 0.148 0.000 1.021 172 V HN 0.699 nan 8.190 nan 0.000 0.426 173 G N 4.560 113.417 108.800 0.095 0.000 3.405 173 G HA2 0.662 4.622 3.960 -0.000 0.000 0.318 173 G HA3 0.662 4.622 3.960 -0.000 0.000 0.318 173 G C -0.726 174.210 174.900 0.061 0.000 1.597 173 G CA -0.274 44.871 45.100 0.075 0.000 1.022 173 G HN 0.736 nan 8.290 nan 0.000 0.506 174 I N -1.702 118.905 120.570 0.060 0.000 2.693 174 I HA 0.676 4.846 4.170 -0.000 0.000 0.303 174 I C -0.145 175.994 176.117 0.036 0.000 1.025 174 I CA -1.492 59.836 61.300 0.047 0.000 1.086 174 I CB 2.368 40.398 38.000 0.050 0.000 1.268 174 I HN 0.169 nan 8.210 nan 0.000 0.440 175 R N 3.402 123.917 120.500 0.024 0.000 2.340 175 R HA 0.349 4.689 4.340 -0.000 0.000 0.300 175 R C -0.673 175.628 176.300 0.000 0.000 1.069 175 R CA -0.718 55.390 56.100 0.014 0.000 0.984 175 R CB 1.018 31.323 30.300 0.009 0.000 1.003 175 R HN 0.688 nan 8.270 nan 0.000 0.459 176 L N 7.664 128.884 121.223 -0.007 0.000 2.513 176 L HA 0.229 4.569 4.340 -0.000 0.000 0.272 176 L C -2.130 174.705 176.870 -0.059 0.000 1.187 176 L CA -0.897 53.918 54.840 -0.041 0.000 0.895 176 L CB 0.501 42.539 42.059 -0.034 0.000 1.147 176 L HN 0.582 nan 8.230 nan 0.000 0.483 177 P HA 0.549 nan 4.420 nan 0.000 0.290 177 P C -0.039 177.206 177.300 -0.091 0.000 1.275 177 P CA 0.252 63.306 63.100 -0.076 0.000 0.841 177 P CB 1.660 33.319 31.700 -0.068 0.000 1.042 178 G N 2.463 111.231 108.800 -0.053 0.000 2.464 178 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 178 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 178 G C -0.656 174.229 174.900 -0.026 0.000 1.186 178 G CA -0.820 44.255 45.100 -0.041 0.000 1.010 178 G HN 0.639 nan 8.290 nan 0.000 0.585 179 R N 0.996 121.486 120.500 -0.016 0.000 2.522 179 R HA 0.233 4.573 4.340 -0.000 0.000 0.284 179 R C -0.096 176.201 176.300 -0.005 0.000 1.032 179 R CA 0.090 56.188 56.100 -0.004 0.000 1.049 179 R CB 0.314 30.620 30.300 0.009 0.000 0.956 179 R HN 0.413 nan 8.270 nan 0.000 0.422 180 Q N 2.734 122.532 119.800 -0.003 0.000 2.673 180 Q HA 0.110 4.450 4.340 -0.000 0.000 0.224 180 Q C -0.081 175.921 176.000 0.003 0.000 1.226 180 Q CA -0.053 55.749 55.803 -0.001 0.000 1.019 180 Q CB 1.016 29.753 28.738 -0.002 0.000 1.312 180 Q HN 0.655 nan 8.270 nan 0.000 0.566 181 T N -2.709 111.850 114.554 0.008 0.000 2.916 181 T HA 0.286 4.635 4.350 -0.000 0.000 0.292 181 T C 0.939 175.643 174.700 0.006 0.000 1.055 181 T CA -0.768 61.335 62.100 0.004 0.000 1.009 181 T CB 1.924 70.793 68.868 0.002 0.000 1.118 181 T HN 0.442 nan 8.240 nan 0.000 0.497 182 N N 1.175 119.870 118.700 -0.009 0.000 2.018 182 N HA -0.260 4.480 4.740 -0.000 0.000 0.197 182 N C 1.176 176.683 175.510 -0.005 0.000 1.071 182 N CA 1.532 54.574 53.050 -0.013 0.000 0.887 182 N CB -0.299 38.164 38.487 -0.040 0.000 1.077 182 N HN 0.765 nan 8.380 nan 0.000 0.469 183 Q N 0.122 119.887 119.800 -0.059 0.000 2.541 183 Q HA -0.070 4.270 4.340 -0.000 0.000 0.216 183 Q C 1.264 177.312 176.000 0.079 0.000 0.968 183 Q CA 0.277 56.055 55.803 -0.041 0.000 0.989 183 Q CB 0.016 28.500 28.738 -0.423 0.000 0.991 183 Q HN 0.450 nan 8.270 nan 0.000 0.549 184 R N -0.812 119.730 120.500 0.069 0.000 2.342 184 R HA 0.159 4.499 4.340 -0.000 0.000 0.204 184 R C 1.652 178.029 176.300 0.129 0.000 0.882 184 R CA 0.786 56.946 56.100 0.101 0.000 1.041 184 R CB 0.241 30.593 30.300 0.086 0.000 1.188 184 R HN 0.194 nan 8.270 nan 0.000 0.598 185 A N 0.989 123.866 122.820 0.095 0.000 1.843 185 A HA -0.081 4.239 4.320 -0.000 0.000 0.213 185 A C 1.830 179.487 177.584 0.123 0.000 1.202 185 A CA 1.265 53.362 52.037 0.101 0.000 0.607 185 A CB -0.572 18.466 19.000 0.063 0.000 0.847 185 A HN 0.354 nan 8.150 nan 0.000 0.445 186 E N 0.207 120.471 120.200 0.106 0.000 2.068 186 E HA -0.255 4.095 4.350 -0.000 0.000 0.207 186 E C 1.760 178.433 176.600 0.121 0.000 1.032 186 E CA 1.973 58.443 56.400 0.117 0.000 0.839 186 E CB -0.402 29.375 29.700 0.129 0.000 0.758 186 E HN 0.581 nan 8.360 nan 0.000 0.457 187 I N -0.210 120.417 120.570 0.095 0.000 2.208 187 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 187 I C 2.089 178.208 176.117 0.003 0.000 1.097 187 I CA 1.632 62.937 61.300 0.008 0.000 1.363 187 I CB -0.189 37.720 38.000 -0.152 0.000 1.051 187 I HN 0.287 nan 8.210 nan 0.000 0.413 188 H N 0.572 119.655 119.070 0.022 0.000 2.545 188 H HA 0.016 4.572 4.556 -0.000 0.000 0.282 188 H C 2.060 177.427 175.328 0.065 0.000 1.020 188 H CA 1.092 57.162 56.048 0.038 0.000 1.243 188 H CB 0.283 30.063 29.762 0.030 0.000 1.377 188 H HN 0.532 nan 8.280 nan 0.000 0.581 189 A N 0.473 123.395 122.820 0.169 0.000 1.903 189 A HA 0.065 4.385 4.320 -0.000 0.000 0.213 189 A C 2.665 180.321 177.584 0.121 0.000 1.185 189 A CA 0.995 53.114 52.037 0.138 0.000 0.628 189 A CB -0.586 18.483 19.000 0.117 0.000 0.830 189 A HN 0.372 nan 8.150 nan 0.000 0.446 190 A N -0.553 122.351 122.820 0.140 0.000 1.948 190 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 190 A C 2.274 179.946 177.584 0.146 0.000 1.177 190 A CA 1.800 53.945 52.037 0.180 0.000 0.636 190 A CB -1.322 17.905 19.000 0.379 0.000 0.815 190 A HN 0.596 nan 8.150 nan 0.000 0.449 191 C N -0.964 118.405 119.300 0.115 0.000 2.581 191 C HA -0.071 4.389 4.460 -0.000 0.000 0.287 191 C C 2.630 177.697 174.990 0.129 0.000 1.241 191 C CA 1.478 60.554 59.018 0.096 0.000 1.747 191 C CB -0.920 26.832 27.740 0.020 0.000 2.090 191 C HN 0.696 nan 8.230 nan 0.000 0.460 192 K N 1.485 121.975 120.400 0.150 0.000 2.127 192 K HA -0.209 4.111 4.320 -0.000 0.000 0.212 192 K C 1.879 178.593 176.600 0.190 0.000 1.050 192 K CA 2.228 58.611 56.287 0.161 0.000 0.929 192 K CB -0.747 31.848 32.500 0.159 0.000 0.715 192 K HN 0.474 nan 8.250 nan 0.000 0.457 193 A N 0.852 123.772 122.820 0.167 0.000 1.841 193 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 193 A C 2.309 180.041 177.584 0.247 0.000 1.199 193 A CA 1.805 53.952 52.037 0.184 0.000 0.621 193 A CB -0.917 18.055 19.000 -0.046 0.000 0.835 193 A HN 0.504 nan 8.150 nan 0.000 0.445 194 I N -0.510 120.143 120.570 0.137 0.000 3.010 194 I HA -0.191 3.979 4.170 -0.000 0.000 0.271 194 I C 2.061 178.261 176.117 0.138 0.000 1.293 194 I CA 1.748 63.125 61.300 0.128 0.000 1.452 194 I CB -0.200 37.860 38.000 0.100 0.000 1.082 194 I HN 0.675 nan 8.210 nan 0.000 0.484 195 E N 0.531 120.820 120.200 0.148 0.000 2.014 195 E HA -0.237 4.113 4.350 -0.000 0.000 0.190 195 E C 2.062 178.725 176.600 0.105 0.000 0.980 195 E CA 0.847 57.317 56.400 0.117 0.000 0.807 195 E CB -0.179 29.591 29.700 0.117 0.000 0.770 195 E HN 0.596 nan 8.360 nan 0.000 0.451 196 Q N 0.518 120.399 119.800 0.136 0.000 2.112 196 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 196 Q C 2.291 178.295 176.000 0.008 0.000 0.987 196 Q CA 1.513 57.348 55.803 0.054 0.000 0.858 196 Q CB -0.401 28.380 28.738 0.073 0.000 0.905 196 Q HN 0.366 nan 8.270 nan 0.000 0.420 197 A N 1.831 124.737 122.820 0.144 0.000 1.940 197 A HA -0.285 4.035 4.320 -0.000 0.000 0.221 197 A C 1.915 179.524 177.584 0.042 0.000 1.190 197 A CA 1.990 54.106 52.037 0.132 0.000 0.647 197 A CB -0.474 18.660 19.000 0.222 0.000 0.821 197 A HN 0.263 nan 8.150 nan 0.000 0.457 198 K N -0.984 119.443 120.400 0.046 0.000 2.432 198 K HA -0.036 4.284 4.320 -0.000 0.000 0.196 198 K C 1.786 178.386 176.600 0.001 0.000 1.038 198 K CA 1.227 57.530 56.287 0.027 0.000 0.986 198 K CB -0.118 32.405 32.500 0.040 0.000 0.782 198 K HN 0.753 nan 8.250 nan 0.000 0.485 199 T N -1.771 112.770 114.554 -0.020 0.000 3.081 199 T HA 0.037 4.387 4.350 -0.000 0.000 0.250 199 T C 1.361 176.021 174.700 -0.066 0.000 1.100 199 T CA 0.191 62.268 62.100 -0.039 0.000 1.038 199 T CB 0.272 69.114 68.868 -0.045 0.000 0.962 199 T HN -0.072 nan 8.240 nan 0.000 0.516 200 Q N 1.297 121.046 119.800 -0.084 0.000 2.219 200 Q HA 0.283 4.623 4.340 -0.000 0.000 0.209 200 Q C 0.392 176.358 176.000 -0.056 0.000 0.854 200 Q CA -0.043 55.701 55.803 -0.098 0.000 0.960 200 Q CB -0.309 28.332 28.738 -0.163 0.000 1.116 200 Q HN 0.833 nan 8.270 nan 0.000 0.500 201 N N 0.575 119.255 118.700 -0.033 0.000 2.754 201 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 201 N C -0.681 174.828 175.510 -0.003 0.000 1.093 201 N CA -0.214 52.828 53.050 -0.013 0.000 0.699 201 N CB -0.281 38.198 38.487 -0.015 0.000 1.016 201 N HN 0.119 nan 8.380 nan 0.000 0.552 202 I N 2.691 123.263 120.570 0.004 0.000 2.379 202 I HA 0.030 4.200 4.170 -0.000 0.000 0.290 202 I C 1.242 177.383 176.117 0.040 0.000 1.063 202 I CA -0.026 61.291 61.300 0.028 0.000 1.351 202 I CB 0.866 38.897 38.000 0.053 0.000 1.410 202 I HN 0.351 nan 8.210 nan 0.000 0.505 203 N N 7.301 126.024 118.700 0.040 0.000 2.392 203 N HA -0.037 4.703 4.740 -0.000 0.000 0.177 203 N C -0.351 175.186 175.510 0.045 0.000 1.066 203 N CA 0.263 53.336 53.050 0.039 0.000 0.895 203 N CB 0.129 38.635 38.487 0.031 0.000 0.988 203 N HN 0.607 nan 8.380 nan 0.000 0.457 204 K N 0.514 120.952 120.400 0.064 0.000 2.695 204 K HA 0.382 4.702 4.320 -0.000 0.000 0.255 204 K C -1.190 175.481 176.600 0.119 0.000 1.016 204 K CA -0.815 55.512 56.287 0.068 0.000 0.928 204 K CB 1.142 33.683 32.500 0.068 0.000 1.235 204 K HN 0.152 nan 8.250 nan 0.000 0.467 205 L N -0.330 120.931 121.223 0.063 0.000 2.301 205 L HA 0.795 5.135 4.340 -0.000 0.000 0.264 205 L C -1.265 175.598 176.870 -0.011 0.000 1.016 205 L CA -1.207 53.690 54.840 0.095 0.000 0.821 205 L CB 2.165 44.260 42.059 0.061 0.000 1.346 205 L HN 0.303 nan 8.230 nan 0.000 0.429 206 V N 2.838 122.791 119.914 0.064 0.000 2.398 206 V HA 0.416 4.535 4.120 -0.000 0.000 0.286 206 V C -0.205 175.816 176.094 -0.122 0.000 1.026 206 V CA -0.325 61.963 62.300 -0.021 0.000 0.868 206 V CB 1.530 33.460 31.823 0.177 0.000 0.982 206 V HN 0.625 nan 8.190 nan 0.000 0.443 207 L N 5.930 126.981 121.223 -0.286 0.000 2.294 207 L HA 0.551 4.891 4.340 -0.000 0.000 0.283 207 L C -1.307 175.490 176.870 -0.121 0.000 1.015 207 L CA -0.544 54.093 54.840 -0.338 0.000 0.831 207 L CB 0.868 42.489 42.059 -0.730 0.000 1.217 207 L HN 0.533 nan 8.230 nan 0.000 0.420 208 Y N 3.376 123.432 120.300 -0.407 0.000 2.350 208 Y HA 0.506 5.056 4.550 -0.000 0.000 0.340 208 Y C 0.524 176.367 175.900 -0.095 0.000 1.006 208 Y CA -0.378 57.532 58.100 -0.316 0.000 1.166 208 Y CB 1.686 39.696 38.460 -0.751 0.000 1.168 208 Y HN 0.440 nan 8.280 nan 0.000 0.502 209 T N 3.173 117.790 114.554 0.105 0.000 2.932 209 T HA 0.229 4.579 4.350 -0.000 0.000 0.318 209 T C -0.024 174.761 174.700 0.142 0.000 1.265 209 T CA -0.951 61.247 62.100 0.162 0.000 1.036 209 T CB 0.618 69.617 68.868 0.218 0.000 1.209 209 T HN 0.708 nan 8.240 nan 0.000 0.484 210 N N 1.981 120.762 118.700 0.135 0.000 2.313 210 N HA 0.051 4.791 4.740 -0.000 0.000 0.207 210 N C 0.262 175.936 175.510 0.274 0.000 1.141 210 N CA -0.270 52.855 53.050 0.125 0.000 0.830 210 N CB 0.633 39.150 38.487 0.050 0.000 1.008 210 N HN 0.289 nan 8.380 nan 0.000 0.481 211 S N 1.298 117.162 115.700 0.274 0.000 3.158 211 S HA 0.208 4.678 4.470 -0.000 0.000 0.215 211 S C 1.333 176.042 174.600 0.181 0.000 1.359 211 S CA -0.620 57.720 58.200 0.234 0.000 0.974 211 S CB -0.061 63.266 63.200 0.211 0.000 1.336 211 S HN 0.076 nan 8.310 nan 0.000 0.488 212 M N 2.772 122.405 119.600 0.056 0.000 2.143 212 M HA -0.130 4.350 4.480 -0.000 0.000 0.258 212 M C 1.512 177.766 176.300 -0.078 0.000 1.071 212 M CA 1.655 56.812 55.300 -0.238 0.000 1.088 212 M CB -1.033 31.294 32.600 -0.454 0.000 1.360 212 M HN 0.841 nan 8.290 nan 0.000 0.404 213 F N 0.905 120.843 119.950 -0.021 0.000 2.065 213 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 213 F C 2.154 177.993 175.800 0.064 0.000 1.112 213 F CA 2.320 60.387 58.000 0.112 0.000 1.212 213 F CB -0.755 38.374 39.000 0.216 0.000 0.975 213 F HN 0.152 nan 8.300 nan 0.000 0.476 214 T N 1.961 116.552 114.554 0.062 0.000 2.569 214 T HA -0.222 4.128 4.350 -0.000 0.000 0.263 214 T C 2.116 176.592 174.700 -0.373 0.000 1.074 214 T CA 2.246 64.282 62.100 -0.107 0.000 1.176 214 T CB -0.721 68.133 68.868 -0.024 0.000 0.863 214 T HN 0.291 nan 8.240 nan 0.000 0.410 215 I N 1.528 121.861 120.570 -0.395 0.000 2.087 215 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 215 I C 2.375 178.081 176.117 -0.686 0.000 1.054 215 I CA 1.654 62.607 61.300 -0.579 0.000 1.311 215 I CB -0.582 37.268 38.000 -0.251 0.000 1.024 215 I HN 0.334 nan 8.210 nan 0.000 0.402 216 N N 0.175 118.442 118.700 -0.721 0.000 2.585 216 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 216 N C 1.674 176.168 175.510 -1.694 0.000 1.102 216 N CA 0.604 52.963 53.050 -1.152 0.000 0.920 216 N CB -0.015 37.752 38.487 -1.199 0.000 0.963 216 N HN 0.455 nan 8.380 nan 0.000 0.447 217 G N 0.230 108.359 108.800 -1.118 0.000 2.486 217 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.210 217 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.210 217 G C 1.172 175.642 174.900 -0.717 0.000 1.168 217 G CA -0.059 44.492 45.100 -0.915 0.000 0.820 217 G HN 0.198 nan 8.290 nan 0.000 0.544 218 I N 2.063 122.311 120.570 -0.537 0.000 3.684 218 I HA 0.135 4.305 4.170 -0.000 0.000 0.304 218 I C 2.192 178.019 176.117 -0.483 0.000 1.278 218 I CA 1.437 62.474 61.300 -0.438 0.000 1.272 218 I CB 0.241 37.956 38.000 -0.476 0.000 1.029 218 I HN 0.221 nan 8.210 nan 0.000 0.458 219 T N -4.270 109.935 114.554 -0.582 0.000 2.975 219 T HA 0.263 4.613 4.350 -0.000 0.000 0.257 219 T C 1.349 175.783 174.700 -0.443 0.000 1.003 219 T CA -0.107 61.724 62.100 -0.448 0.000 0.932 219 T CB 0.075 68.687 68.868 -0.426 0.000 1.087 219 T HN 0.184 nan 8.240 nan 0.000 0.512 220 N N -0.414 117.919 118.700 -0.613 0.000 3.481 220 N HA 0.145 4.885 4.740 -0.000 0.000 0.239 220 N C 0.582 175.748 175.510 -0.573 0.000 1.127 220 N CA 0.263 52.972 53.050 -0.568 0.000 1.180 220 N CB 0.065 38.137 38.487 -0.693 0.000 1.225 220 N HN 0.215 nan 8.380 nan 0.000 0.857 221 W N 3.459 124.280 121.300 -0.798 0.000 2.468 221 W HA -0.003 4.657 4.660 -0.000 0.000 0.262 221 W C 1.962 177.369 176.519 -1.854 0.000 1.241 221 W CA 0.526 57.075 57.345 -1.327 0.000 1.232 221 W CB -1.552 27.022 29.460 -1.478 0.000 1.124 221 W HN 0.040 nan 8.180 nan 0.000 0.597 222 V N -0.194 119.080 119.914 -1.066 0.000 2.255 222 V HA -0.254 3.866 4.120 -0.000 0.000 0.243 222 V C 2.110 177.842 176.094 -0.604 0.000 1.038 222 V CA 1.792 63.603 62.300 -0.815 0.000 1.008 222 V CB -1.447 30.118 31.823 -0.430 0.000 0.645 222 V HN 0.107 nan 8.190 nan 0.000 0.449 223 Q N 1.362 120.907 119.800 -0.424 0.000 2.248 223 Q HA -0.114 4.226 4.340 -0.000 0.000 0.208 223 Q C 2.303 178.129 176.000 -0.291 0.000 0.984 223 Q CA 1.884 57.520 55.803 -0.277 0.000 0.875 223 Q CB -0.702 27.910 28.738 -0.210 0.000 0.910 223 Q HN 0.791 nan 8.270 nan 0.000 0.433 224 G N 0.541 109.096 108.800 -0.408 0.000 2.424 224 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.214 224 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.214 224 G C 0.722 175.457 174.900 -0.275 0.000 1.202 224 G CA 0.422 45.324 45.100 -0.330 0.000 0.793 224 G HN 0.307 nan 8.290 nan 0.000 0.534 225 W N 1.862 122.863 121.300 -0.498 0.000 2.313 225 W HA -0.093 4.567 4.660 -0.000 0.000 0.293 225 W C 2.435 178.434 176.519 -0.867 0.000 1.216 225 W CA 1.337 58.234 57.345 -0.748 0.000 1.223 225 W CB -0.627 28.119 29.460 -1.192 0.000 1.138 225 W HN 0.353 nan 8.180 nan 0.000 0.535 226 K N 0.909 121.020 120.400 -0.482 0.000 1.973 226 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 226 K C 1.621 178.281 176.600 0.100 0.000 1.047 226 K CA 1.977 58.264 56.287 0.001 0.000 0.937 226 K CB -0.819 31.717 32.500 0.061 0.000 0.721 226 K HN 0.140 nan 8.250 nan 0.000 0.440 227 K N 1.314 121.722 120.400 0.014 0.000 2.630 227 K HA 0.001 4.321 4.320 -0.000 0.000 0.204 227 K C 0.848 177.468 176.600 0.034 0.000 1.024 227 K CA 0.768 57.075 56.287 0.032 0.000 1.157 227 K CB -0.128 32.371 32.500 -0.002 0.000 0.899 227 K HN 0.154 nan 8.250 nan 0.000 0.501 228 N N -0.041 118.693 118.700 0.056 0.000 2.082 228 N HA 0.003 4.743 4.740 -0.000 0.000 0.228 228 N C 0.796 176.382 175.510 0.127 0.000 1.341 228 N CA 0.725 53.818 53.050 0.071 0.000 0.873 228 N CB 0.941 39.461 38.487 0.055 0.000 1.137 228 N HN 0.350 nan 8.380 nan 0.000 0.505 229 G N 0.389 109.322 108.800 0.222 0.000 2.176 229 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 229 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 229 G C -0.439 174.711 174.900 0.416 0.000 0.979 229 G CA 0.021 45.293 45.100 0.288 0.000 0.641 229 G HN 0.302 nan 8.290 nan 0.000 0.530 230 W N -0.607 120.720 121.300 0.045 0.000 5.432 230 W HA -0.099 4.561 4.660 -0.000 0.000 0.413 230 W C 0.377 176.763 176.519 -0.220 0.000 1.618 230 W CA 0.659 57.950 57.345 -0.091 0.000 0.942 230 W CB -1.712 27.690 29.460 -0.097 0.000 2.830 230 W HN 0.320 nan 8.180 nan 0.000 1.362 231 K N -0.069 120.325 120.400 -0.010 0.000 2.259 231 K HA 0.634 4.954 4.320 -0.000 0.000 0.252 231 K C 0.667 177.218 176.600 -0.081 0.000 0.936 231 K CA -0.774 55.487 56.287 -0.044 0.000 0.810 231 K CB 1.463 33.974 32.500 0.018 0.000 1.143 231 K HN -0.162 nan 8.250 nan 0.000 0.427 232 T N 0.690 115.183 114.554 -0.102 0.000 2.766 232 T HA -0.021 4.329 4.350 -0.000 0.000 0.295 232 T C 1.136 175.826 174.700 -0.016 0.000 1.024 232 T CA -0.099 61.962 62.100 -0.064 0.000 1.018 232 T CB 0.563 69.384 68.868 -0.078 0.000 1.002 232 T HN 0.503 nan 8.240 nan 0.000 0.532 233 S N 0.237 115.922 115.700 -0.024 0.000 3.009 233 S HA 0.273 4.743 4.470 -0.000 0.000 0.243 233 S C 0.905 175.483 174.600 -0.037 0.000 1.012 233 S CA 0.010 58.188 58.200 -0.036 0.000 1.113 233 S CB -1.070 62.086 63.200 -0.075 0.000 0.827 233 S HN 0.717 nan 8.310 nan 0.000 0.495 234 A N -0.689 122.112 122.820 -0.032 0.000 2.674 234 A HA 0.594 4.914 4.320 -0.000 0.000 0.274 234 A C 1.310 178.880 177.584 -0.022 0.000 1.065 234 A CA 0.323 52.343 52.037 -0.028 0.000 0.978 234 A CB -0.403 18.577 19.000 -0.032 0.000 1.242 234 A HN 1.184 nan 8.150 nan 0.000 0.583 235 G N 0.259 109.047 108.800 -0.019 0.000 2.196 235 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.268 235 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.268 235 G C 0.331 175.220 174.900 -0.017 0.000 0.975 235 G CA 1.175 46.267 45.100 -0.013 0.000 0.648 235 G HN 0.626 nan 8.290 nan 0.000 0.538 236 K N 0.188 120.571 120.400 -0.029 0.000 2.132 236 K HA 0.475 4.795 4.320 -0.000 0.000 0.241 236 K C 0.262 176.831 176.600 -0.051 0.000 1.000 236 K CA -0.735 55.532 56.287 -0.033 0.000 0.911 236 K CB 1.056 33.537 32.500 -0.033 0.000 1.093 236 K HN 0.218 nan 8.250 nan 0.000 0.460 237 E N 1.503 121.675 120.200 -0.046 0.000 2.316 237 E HA -0.007 4.343 4.350 -0.000 0.000 0.275 237 E C -0.654 175.884 176.600 -0.103 0.000 1.029 237 E CA -0.203 56.161 56.400 -0.060 0.000 0.871 237 E CB 1.425 31.105 29.700 -0.035 0.000 1.022 237 E HN 0.253 nan 8.360 nan 0.000 0.418 238 V N 7.176 126.972 119.914 -0.196 0.000 2.479 238 V HA -0.144 3.976 4.120 -0.000 0.000 0.284 238 V C 1.407 177.434 176.094 -0.111 0.000 0.981 238 V CA -0.140 61.968 62.300 -0.319 0.000 1.139 238 V CB -0.577 30.785 31.823 -0.768 0.000 0.947 238 V HN 0.623 nan 8.190 nan 0.000 0.468 239 I N 5.763 126.312 120.570 -0.035 0.000 2.074 239 I HA -0.238 3.932 4.170 -0.000 0.000 0.238 239 I C 1.473 177.656 176.117 0.110 0.000 1.037 239 I CA 1.885 63.212 61.300 0.045 0.000 1.301 239 I CB -1.628 36.416 38.000 0.072 0.000 1.016 239 I HN 0.748 nan 8.210 nan 0.000 0.400 240 N N 1.162 120.000 118.700 0.231 0.000 2.843 240 N HA 0.040 4.780 4.740 -0.000 0.000 0.284 240 N C 1.195 176.954 175.510 0.415 0.000 1.274 240 N CA -0.078 53.157 53.050 0.307 0.000 1.045 240 N CB 0.267 38.993 38.487 0.399 0.000 1.370 240 N HN 0.386 nan 8.380 nan 0.000 0.525 241 K N 1.192 121.755 120.400 0.272 0.000 1.991 241 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 241 K C 1.571 178.295 176.600 0.206 0.000 1.045 241 K CA 1.008 57.483 56.287 0.314 0.000 0.937 241 K CB 0.060 32.623 32.500 0.105 0.000 0.720 241 K HN 0.220 nan 8.250 nan 0.000 0.438 242 E N -0.021 120.225 120.200 0.077 0.000 2.393 242 E HA -0.217 4.132 4.350 -0.000 0.000 0.201 242 E C 0.554 177.214 176.600 0.100 0.000 1.025 242 E CA 1.383 57.810 56.400 0.045 0.000 0.856 242 E CB 0.156 29.876 29.700 0.032 0.000 0.771 242 E HN 0.401 nan 8.360 nan 0.000 0.526 243 D N -0.786 119.693 120.400 0.132 0.000 2.468 243 D HA -0.049 4.591 4.640 -0.000 0.000 0.243 243 D C 1.538 177.850 176.300 0.020 0.000 0.994 243 D CA 0.317 54.336 54.000 0.031 0.000 0.932 243 D CB -0.660 40.131 40.800 -0.015 0.000 1.078 243 D HN 0.158 nan 8.370 nan 0.000 0.473 244 F N 1.862 121.914 119.950 0.170 0.000 2.154 244 F HA -0.191 4.336 4.527 -0.000 0.000 0.301 244 F C 2.486 178.435 175.800 0.249 0.000 1.087 244 F CA 0.739 58.871 58.000 0.221 0.000 1.274 244 F CB -0.640 38.599 39.000 0.398 0.000 1.009 244 F HN -0.175 nan 8.300 nan 0.000 0.485 245 V N -0.433 119.743 119.914 0.437 0.000 2.407 245 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 245 V C 2.508 178.707 176.094 0.175 0.000 1.055 245 V CA 1.532 64.010 62.300 0.297 0.000 1.049 245 V CB -1.420 30.441 31.823 0.063 0.000 0.662 245 V HN 0.372 nan 8.190 nan 0.000 0.455 246 A N 0.116 123.001 122.820 0.108 0.000 1.845 246 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 246 A C 2.166 179.789 177.584 0.065 0.000 1.195 246 A CA 2.107 54.177 52.037 0.055 0.000 0.616 246 A CB -0.770 18.218 19.000 -0.019 0.000 0.832 246 A HN 0.392 nan 8.150 nan 0.000 0.443 247 L N 0.017 121.266 121.223 0.045 0.000 1.997 247 L HA -0.301 4.039 4.340 -0.000 0.000 0.227 247 L C 2.410 179.356 176.870 0.126 0.000 1.087 247 L CA 2.677 57.566 54.840 0.082 0.000 0.797 247 L CB -0.875 41.236 42.059 0.087 0.000 0.902 247 L HN 0.515 nan 8.230 nan 0.000 0.441 248 E N -0.569 119.724 120.200 0.155 0.000 2.110 248 E HA -0.368 3.982 4.350 -0.000 0.000 0.225 248 E C 2.368 179.040 176.600 0.121 0.000 1.063 248 E CA 2.191 58.681 56.400 0.149 0.000 0.906 248 E CB -0.488 29.327 29.700 0.191 0.000 0.795 248 E HN 0.445 nan 8.360 nan 0.000 0.479 249 R N 0.212 120.779 120.500 0.112 0.000 2.276 249 R HA -0.187 4.153 4.340 -0.000 0.000 0.243 249 R C 2.023 178.373 176.300 0.083 0.000 1.161 249 R CA 0.912 57.066 56.100 0.089 0.000 1.007 249 R CB -0.039 30.308 30.300 0.078 0.000 0.867 249 R HN 0.047 nan 8.270 nan 0.000 0.472 250 L N -1.437 119.842 121.223 0.093 0.000 2.513 250 L HA 0.073 4.413 4.340 -0.000 0.000 0.222 250 L C 1.926 178.857 176.870 0.100 0.000 1.096 250 L CA 1.049 55.944 54.840 0.092 0.000 0.857 250 L CB 0.203 42.321 42.059 0.098 0.000 1.026 250 L HN -0.007 nan 8.230 nan 0.000 0.469 251 T N -1.955 112.667 114.554 0.113 0.000 2.896 251 T HA -0.071 4.279 4.350 -0.000 0.000 0.263 251 T C 0.778 175.531 174.700 0.088 0.000 1.050 251 T CA 0.187 62.357 62.100 0.118 0.000 1.140 251 T CB -0.141 68.812 68.868 0.142 0.000 0.877 251 T HN 0.090 nan 8.240 nan 0.000 0.457 252 Q N 1.021 120.868 119.800 0.077 0.000 2.557 252 Q HA 0.300 4.640 4.340 -0.000 0.000 0.316 252 Q C 1.228 177.260 176.000 0.054 0.000 1.130 252 Q CA 1.111 56.951 55.803 0.061 0.000 1.065 252 Q CB -0.712 28.060 28.738 0.057 0.000 1.014 252 Q HN 0.554 nan 8.270 nan 0.000 0.397 253 G N 1.600 110.429 108.800 0.048 0.000 2.307 253 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.210 253 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.210 253 G C -0.040 174.885 174.900 0.042 0.000 1.005 253 G CA -0.318 44.806 45.100 0.041 0.000 0.634 253 G HN 0.431 nan 8.290 nan 0.000 0.496 254 M N 1.685 121.315 119.600 0.051 0.000 2.180 254 M HA 0.443 4.923 4.480 -0.000 0.000 0.358 254 M C -0.556 175.770 176.300 0.043 0.000 1.233 254 M CA -0.537 54.792 55.300 0.047 0.000 1.114 254 M CB 0.889 33.522 32.600 0.055 0.000 1.594 254 M HN 0.253 nan 8.290 nan 0.000 0.467 255 D N 4.069 124.485 120.400 0.027 0.000 2.456 255 D HA 0.427 5.067 4.640 -0.000 0.000 0.219 255 D C -0.894 175.397 176.300 -0.015 0.000 1.126 255 D CA -0.162 53.848 54.000 0.016 0.000 0.890 255 D CB 0.200 41.005 40.800 0.008 0.000 1.025 255 D HN 0.464 nan 8.370 nan 0.000 0.511 256 I N 3.374 123.935 120.570 -0.015 0.000 2.321 256 I HA 0.188 4.357 4.170 -0.000 0.000 0.291 256 I C 0.207 176.217 176.117 -0.179 0.000 0.998 256 I CA -0.774 60.431 61.300 -0.158 0.000 1.227 256 I CB 1.473 39.335 38.000 -0.230 0.000 1.368 256 I HN 0.185 nan 8.210 nan 0.000 0.466 257 Q N 5.935 125.582 119.800 -0.255 0.000 2.390 257 Q HA 0.185 4.525 4.340 -0.000 0.000 0.249 257 Q C -1.376 174.469 176.000 -0.259 0.000 0.996 257 Q CA -0.384 55.316 55.803 -0.170 0.000 0.899 257 Q CB 1.190 29.824 28.738 -0.173 0.000 1.216 257 Q HN 0.449 nan 8.270 nan 0.000 0.465 258 W N 3.552 124.805 121.300 -0.078 0.000 2.311 258 W HA 0.274 4.934 4.660 -0.000 0.000 0.310 258 W C 0.093 176.535 176.519 -0.128 0.000 1.274 258 W CA -0.438 56.855 57.345 -0.088 0.000 1.215 258 W CB 0.720 30.127 29.460 -0.089 0.000 1.227 258 W HN 0.274 nan 8.180 nan 0.000 0.523 259 M N 4.063 123.653 119.600 -0.016 0.000 2.078 259 M HA 0.118 4.598 4.480 -0.000 0.000 0.320 259 M C -0.827 175.390 176.300 -0.139 0.000 0.969 259 M CA -1.435 53.734 55.300 -0.219 0.000 0.929 259 M CB 0.524 32.679 32.600 -0.742 0.000 1.504 259 M HN 0.424 nan 8.290 nan 0.000 0.419 260 H N 2.966 121.966 119.070 -0.116 0.000 2.705 260 H HA 0.571 5.127 4.556 -0.000 0.000 0.291 260 H C -1.365 173.911 175.328 -0.087 0.000 1.085 260 H CA -0.306 55.704 56.048 -0.063 0.000 1.357 260 H CB 0.619 30.360 29.762 -0.036 0.000 1.419 260 H HN 0.430 nan 8.280 nan 0.000 0.462 261 V N 9.518 129.070 119.914 -0.603 0.000 2.407 261 V HA 0.244 4.363 4.120 -0.000 0.000 0.278 261 V C -1.575 174.141 176.094 -0.630 0.000 1.037 261 V CA -1.517 60.496 62.300 -0.479 0.000 0.900 261 V CB 1.186 32.917 31.823 -0.153 0.000 0.983 261 V HN 0.855 nan 8.190 nan 0.000 0.459 262 P HA 0.076 nan 4.420 nan 0.000 0.300 262 P C 0.783 178.034 177.300 -0.081 0.000 1.294 262 P CA 0.136 63.124 63.100 -0.187 0.000 0.757 262 P CB 0.375 32.041 31.700 -0.057 0.000 1.377 263 G N -0.793 108.012 108.800 0.008 0.000 2.134 263 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.524 263 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.524 263 G C 0.332 175.220 174.900 -0.020 0.000 1.387 263 G CA 0.306 45.414 45.100 0.013 0.000 1.102 263 G HN 0.603 nan 8.290 nan 0.000 0.569 264 H N -0.209 118.861 119.070 -0.001 0.000 2.601 264 H HA 0.166 4.722 4.556 -0.000 0.000 0.293 264 H C 1.547 176.864 175.328 -0.019 0.000 1.109 264 H CA 0.362 56.406 56.048 -0.007 0.000 1.227 264 H CB -0.882 28.877 29.762 -0.006 0.000 1.319 264 H HN 0.373 nan 8.280 nan 0.000 0.635 265 S N -1.301 114.432 115.700 0.056 0.000 2.718 265 S HA 0.760 5.230 4.470 -0.000 0.000 0.292 265 S C 0.913 175.496 174.600 -0.028 0.000 1.125 265 S CA -0.315 57.886 58.200 0.002 0.000 1.013 265 S CB 2.001 65.188 63.200 -0.021 0.000 1.192 265 S HN 0.640 nan 8.310 nan 0.000 0.535 266 G N -0.512 108.236 108.800 -0.086 0.000 2.582 266 G HA2 0.026 3.986 3.960 -0.000 0.000 0.222 266 G HA3 0.026 3.986 3.960 -0.000 0.000 0.222 266 G C -0.914 173.892 174.900 -0.156 0.000 1.311 266 G CA -0.553 44.486 45.100 -0.102 0.000 0.915 266 G HN 0.684 nan 8.290 nan 0.000 0.528 267 F N 0.262 120.293 119.950 0.135 0.000 2.380 267 F HA 0.699 5.226 4.527 0.000 0.000 0.321 267 F C 1.426 177.175 175.800 -0.085 0.000 1.103 267 F CA -0.498 57.529 58.000 0.045 0.000 1.067 267 F CB 0.630 39.681 39.000 0.086 0.000 1.265 267 F HN 0.524 nan 8.300 nan 0.000 0.517 268 I N 0.384 121.013 120.570 0.098 0.000 3.433 268 I HA 0.401 4.571 4.170 -0.000 0.000 0.265 268 I C 1.401 177.311 176.117 -0.345 0.000 1.186 268 I CA -0.396 60.842 61.300 -0.103 0.000 1.008 268 I CB -0.427 37.524 38.000 -0.082 0.000 1.552 268 I HN 0.721 nan 8.210 nan 0.000 0.790 269 G N 0.987 109.462 108.800 -0.543 0.000 2.179 269 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.257 269 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.257 269 G C 0.606 174.842 174.900 -1.108 0.000 1.010 269 G CA 0.943 45.398 45.100 -1.074 0.000 0.736 269 G HN 0.868 nan 8.290 nan 0.000 0.513 270 N N -0.994 117.327 118.700 -0.632 0.000 2.272 270 N HA 0.090 4.830 4.740 -0.000 0.000 0.228 270 N C 1.493 176.923 175.510 -0.133 0.000 1.206 270 N CA 0.815 53.706 53.050 -0.266 0.000 0.855 270 N CB 0.404 38.881 38.487 -0.017 0.000 1.248 270 N HN 0.204 nan 8.380 nan 0.000 0.476 271 E N 0.091 120.173 120.200 -0.197 0.000 2.498 271 E HA 0.159 4.509 4.350 -0.000 0.000 0.203 271 E C 0.517 177.011 176.600 -0.177 0.000 1.013 271 E CA 0.122 56.443 56.400 -0.132 0.000 0.927 271 E CB 0.729 30.375 29.700 -0.090 0.000 1.012 271 E HN 0.482 nan 8.360 nan 0.000 0.482 272 E N 0.970 120.979 120.200 -0.317 0.000 2.102 272 E HA 0.063 4.413 4.350 -0.000 0.000 0.190 272 E C 1.958 178.413 176.600 -0.241 0.000 0.971 272 E CA 0.603 56.786 56.400 -0.362 0.000 0.821 272 E CB 0.195 29.444 29.700 -0.751 0.000 0.777 272 E HN 0.122 nan 8.360 nan 0.000 0.460 273 A N 1.788 124.473 122.820 -0.224 0.000 1.933 273 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 273 A C 1.635 179.209 177.584 -0.018 0.000 1.175 273 A CA 1.934 53.948 52.037 -0.038 0.000 0.628 273 A CB -0.470 18.560 19.000 0.049 0.000 0.814 273 A HN 0.088 nan 8.150 nan 0.000 0.444 274 D N -0.705 119.670 120.400 -0.042 0.000 2.092 274 D HA -0.081 4.559 4.640 -0.000 0.000 0.193 274 D C 2.534 178.822 176.300 -0.021 0.000 0.994 274 D CA 2.404 56.391 54.000 -0.022 0.000 0.828 274 D CB -0.297 40.480 40.800 -0.038 0.000 0.963 274 D HN 0.425 nan 8.370 nan 0.000 0.450 275 R N 0.440 120.914 120.500 -0.043 0.000 2.193 275 R HA 0.039 4.379 4.340 -0.000 0.000 0.229 275 R C 2.231 178.526 176.300 -0.007 0.000 1.110 275 R CA 0.924 57.007 56.100 -0.028 0.000 0.988 275 R CB -1.467 28.805 30.300 -0.046 0.000 0.871 275 R HN 0.306 nan 8.270 nan 0.000 0.458 276 L N -0.746 120.476 121.223 -0.001 0.000 2.162 276 L HA 0.098 4.438 4.340 -0.000 0.000 0.205 276 L C 2.989 179.883 176.870 0.041 0.000 1.086 276 L CA 1.032 55.893 54.840 0.034 0.000 0.778 276 L CB -0.187 41.910 42.059 0.064 0.000 0.928 276 L HN 0.477 nan 8.230 nan 0.000 0.446 277 A N -0.473 122.369 122.820 0.035 0.000 1.970 277 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 277 A C 2.161 179.763 177.584 0.030 0.000 1.170 277 A CA 0.616 52.677 52.037 0.039 0.000 0.645 277 A CB -0.236 18.789 19.000 0.042 0.000 0.816 277 A HN 0.239 nan 8.150 nan 0.000 0.447 278 R N 0.221 120.734 120.500 0.021 0.000 2.120 278 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 278 R C 1.667 177.979 176.300 0.020 0.000 1.123 278 R CA 1.056 57.167 56.100 0.018 0.000 0.975 278 R CB -0.577 29.731 30.300 0.012 0.000 0.866 278 R HN 0.527 nan 8.270 nan 0.000 0.446 279 E N 0.248 120.462 120.200 0.023 0.000 2.017 279 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 279 E C 2.110 178.727 176.600 0.027 0.000 0.997 279 E CA 1.564 57.979 56.400 0.025 0.000 0.804 279 E CB -0.557 29.162 29.700 0.030 0.000 0.757 279 E HN 0.413 nan 8.360 nan 0.000 0.448 280 G N 1.350 110.170 108.800 0.033 0.000 2.469 280 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 280 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 280 G C 1.754 176.668 174.900 0.024 0.000 1.150 280 G CA 1.980 47.099 45.100 0.032 0.000 0.763 280 G HN 0.410 nan 8.290 nan 0.000 0.561 281 A N 1.143 123.976 122.820 0.023 0.000 1.903 281 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 281 A C 2.259 179.851 177.584 0.014 0.000 1.191 281 A CA 2.247 54.295 52.037 0.017 0.000 0.638 281 A CB -0.502 18.509 19.000 0.017 0.000 0.823 281 A HN 0.441 nan 8.150 nan 0.000 0.451 282 K N 0.115 120.524 120.400 0.015 0.000 2.442 282 K HA -0.091 4.229 4.320 -0.000 0.000 0.198 282 K C 0.747 177.354 176.600 0.012 0.000 1.044 282 K CA 0.591 56.886 56.287 0.013 0.000 0.948 282 K CB -0.130 32.378 32.500 0.014 0.000 0.762 282 K HN 0.709 nan 8.250 nan 0.000 0.472 283 Q N 0.829 120.637 119.800 0.014 0.000 2.584 283 Q HA 0.052 4.392 4.340 -0.000 0.000 0.218 283 Q C 0.447 176.453 176.000 0.009 0.000 1.079 283 Q CA -0.211 55.600 55.803 0.013 0.000 1.008 283 Q CB 0.773 29.520 28.738 0.015 0.000 1.267 283 Q HN 0.139 nan 8.270 nan 0.000 0.586 284 S N 0.000 115.705 115.700 0.008 0.000 2.498 284 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 284 S CA 0.000 58.203 58.200 0.005 0.000 1.107 284 S CB 0.000 63.203 63.200 0.005 0.000 0.593 284 S HN 0.000 nan 8.310 nan 0.000 0.517