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 1i9r_1_A DATA FIRST_RESID 119 DATA SEQUENCE NPQIAAHVIS EASSKTTSVL QWAEKGYYTM SNNLVTLENG KQLTVKRQGL DATA SEQUENCE YYIYAQVTFc SNREASSQAP FIASLCLKSP GRFERILLRA ANTHSSAKPc DATA SEQUENCE GQQSIHLGGV FELQPGASVF VNVTDPSQVS HGTGFTSFGL LKL 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 119 N HA 0.000 nan 4.740 nan 0.000 0.220 119 N C 0.000 175.510 175.510 -0.001 0.000 1.280 119 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 119 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 120 P HA 0.273 nan 4.420 nan 0.000 0.287 120 P C -0.949 176.357 177.300 0.010 0.000 1.307 120 P CA 0.233 63.339 63.100 0.009 0.000 0.777 120 P CB 0.695 32.403 31.700 0.013 0.000 0.883 121 Q N 2.643 122.451 119.800 0.013 0.000 2.286 121 Q HA 0.367 4.707 4.340 -0.001 0.000 0.257 121 Q C -0.283 175.738 176.000 0.035 0.000 0.941 121 Q CA -0.313 55.501 55.803 0.017 0.000 0.912 121 Q CB 1.365 30.114 28.738 0.018 0.000 1.192 121 Q HN 0.492 nan 8.270 nan 0.000 0.410 122 I N 1.977 122.575 120.570 0.046 0.000 2.382 122 I HA 0.509 4.678 4.170 -0.001 0.000 0.285 122 I C -0.496 175.689 176.117 0.113 0.000 1.007 122 I CA -0.097 61.254 61.300 0.085 0.000 1.142 122 I CB 1.571 39.643 38.000 0.121 0.000 1.289 122 I HN 0.684 nan 8.210 nan 0.000 0.453 123 A N 5.034 127.917 122.820 0.105 0.000 2.594 123 A HA 1.006 5.325 4.320 -0.001 0.000 0.291 123 A C -1.567 176.075 177.584 0.098 0.000 1.105 123 A CA -0.580 51.530 52.037 0.121 0.000 0.694 123 A CB 1.921 20.995 19.000 0.123 0.000 1.291 123 A HN 0.815 nan 8.150 nan 0.000 0.410 124 A N 0.608 123.481 122.820 0.088 0.000 2.500 124 A HA 0.630 4.950 4.320 -0.001 0.000 0.291 124 A C -1.516 176.095 177.584 0.046 0.000 1.048 124 A CA -0.248 51.818 52.037 0.049 0.000 0.791 124 A CB 0.724 19.686 19.000 -0.064 0.000 1.309 124 A HN 1.551 nan 8.150 nan 0.000 0.397 125 H N 1.202 120.311 119.070 0.065 0.000 2.589 125 H HA 0.673 5.229 4.556 -0.001 0.000 0.335 125 H C -0.625 174.790 175.328 0.145 0.000 1.019 125 H CA -0.177 55.921 56.048 0.084 0.000 1.213 125 H CB 1.590 31.485 29.762 0.222 0.000 1.472 125 H HN 0.971 nan 8.280 nan 0.000 0.508 126 V N 2.938 122.690 119.914 -0.270 0.000 2.864 126 V HA 0.567 4.687 4.120 -0.001 0.000 0.314 126 V C -0.481 175.634 176.094 0.035 0.000 1.073 126 V CA -1.048 61.221 62.300 -0.051 0.000 0.956 126 V CB 1.695 33.491 31.823 -0.045 0.000 1.023 126 V HN 0.522 nan 8.190 nan 0.000 0.435 127 I N 3.184 123.890 120.570 0.227 0.000 2.440 127 I HA 0.494 4.663 4.170 -0.001 0.000 0.294 127 I C 1.005 177.402 176.117 0.466 0.000 0.995 127 I CA 0.127 61.626 61.300 0.330 0.000 1.306 127 I CB 1.634 39.792 38.000 0.263 0.000 1.407 127 I HN 1.023 nan 8.210 nan 0.000 0.501 128 S N 4.070 120.053 115.700 0.472 0.000 2.568 128 S HA 0.310 4.779 4.470 -0.001 0.000 0.282 128 S C -0.193 174.523 174.600 0.195 0.000 1.338 128 S CA -0.324 57.999 58.200 0.206 0.000 1.045 128 S CB 0.581 63.888 63.200 0.177 0.000 0.873 128 S HN 0.610 nan 8.310 nan 0.000 0.516 129 E N 1.048 121.239 120.200 -0.016 0.000 2.260 129 E HA 0.590 4.940 4.350 -0.001 0.000 0.266 129 E C -0.407 175.980 176.600 -0.354 0.000 0.887 129 E CA -0.484 55.810 56.400 -0.177 0.000 0.777 129 E CB 1.632 31.266 29.700 -0.111 0.000 1.205 129 E HN 0.984 nan 8.360 nan 0.000 0.414 130 A N 3.101 125.458 122.820 -0.772 0.000 2.406 130 A HA 0.592 4.911 4.320 -0.001 0.000 0.243 130 A C -0.210 177.226 177.584 -0.245 0.000 1.082 130 A CA 0.308 51.999 52.037 -0.576 0.000 0.786 130 A CB 0.577 19.225 19.000 -0.586 0.000 1.029 130 A HN 0.691 nan 8.150 nan 0.000 0.495 131 S N -0.206 115.411 115.700 -0.138 0.000 2.562 131 S HA 0.386 4.856 4.470 -0.001 0.000 0.274 131 S C 0.403 174.964 174.600 -0.065 0.000 1.160 131 S CA 0.097 58.238 58.200 -0.098 0.000 0.933 131 S CB 1.022 64.164 63.200 -0.096 0.000 1.100 131 S HN 1.226 nan 8.310 nan 0.000 0.468 132 S N 2.429 118.096 115.700 -0.056 0.000 2.447 132 S HA 0.052 4.521 4.470 -0.001 0.000 0.233 132 S C 0.959 175.536 174.600 -0.038 0.000 1.006 132 S CA 0.395 58.570 58.200 -0.041 0.000 0.957 132 S CB -0.474 62.704 63.200 -0.037 0.000 0.773 132 S HN 0.710 nan 8.310 nan 0.000 0.507 133 K N 2.595 122.970 120.400 -0.043 0.000 2.323 133 K HA 0.105 4.425 4.320 -0.001 0.000 0.259 133 K C -0.019 176.559 176.600 -0.038 0.000 0.993 133 K CA 0.632 56.895 56.287 -0.041 0.000 0.866 133 K CB -0.243 32.230 32.500 -0.046 0.000 0.997 133 K HN 0.229 nan 8.250 nan 0.000 0.524 134 T N 1.201 115.733 114.554 -0.037 0.000 2.977 134 T HA 0.539 4.888 4.350 -0.001 0.000 0.346 134 T C -0.809 173.867 174.700 -0.040 0.000 1.140 134 T CA -0.890 61.189 62.100 -0.035 0.000 1.040 134 T CB 0.381 69.230 68.868 -0.031 0.000 1.046 134 T HN 0.594 nan 8.240 nan 0.000 0.494 135 T N -1.382 113.147 114.554 -0.041 0.000 2.749 135 T HA 0.447 4.797 4.350 -0.001 0.000 0.310 135 T C 0.819 175.494 174.700 -0.042 0.000 1.496 135 T CA -0.579 61.495 62.100 -0.044 0.000 1.006 135 T CB 1.271 70.109 68.868 -0.050 0.000 1.457 135 T HN 0.278 nan 8.240 nan 0.000 0.497 136 S N -0.837 114.839 115.700 -0.040 0.000 2.511 136 S HA 0.247 4.717 4.470 -0.001 0.000 0.214 136 S C 0.764 175.346 174.600 -0.029 0.000 0.997 136 S CA 0.127 58.297 58.200 -0.049 0.000 0.908 136 S CB 0.041 63.205 63.200 -0.060 0.000 0.803 136 S HN 1.055 nan 8.310 nan 0.000 0.504 137 V N 4.070 123.981 119.914 -0.005 0.000 2.455 137 V HA 0.436 4.555 4.120 -0.001 0.000 0.273 137 V C -0.349 175.739 176.094 -0.009 0.000 1.045 137 V CA -0.891 61.438 62.300 0.048 0.000 0.976 137 V CB 0.066 31.913 31.823 0.040 0.000 0.993 137 V HN 0.455 nan 8.190 nan 0.000 0.475 138 L N 6.689 127.895 121.223 -0.028 0.000 2.439 138 L HA 0.414 4.753 4.340 -0.001 0.000 0.269 138 L C 0.599 177.236 176.870 -0.388 0.000 1.179 138 L CA -0.241 54.461 54.840 -0.231 0.000 0.828 138 L CB 0.320 42.151 42.059 -0.381 0.000 1.106 138 L HN 0.570 nan 8.230 nan 0.000 0.467 139 Q N 0.884 120.354 119.800 -0.551 0.000 2.212 139 Q HA 0.432 4.771 4.340 -0.001 0.000 0.238 139 Q C -1.373 174.049 176.000 -0.964 0.000 0.955 139 Q CA -0.226 55.289 55.803 -0.480 0.000 0.906 139 Q CB 1.981 30.573 28.738 -0.244 0.000 1.215 139 Q HN 0.521 nan 8.270 nan 0.000 0.478 140 W N -0.728 120.616 121.300 0.073 0.000 3.296 140 W HA 0.622 5.281 4.660 -0.001 0.000 0.314 140 W C -0.983 175.551 176.519 0.025 0.000 1.238 140 W CA -0.733 56.661 57.345 0.082 0.000 1.193 140 W CB 1.522 31.067 29.460 0.142 0.000 1.383 140 W HN 0.641 nan 8.180 nan 0.000 0.545 141 A N 0.933 123.882 122.820 0.215 0.000 2.365 141 A HA 0.635 4.954 4.320 -0.001 0.000 0.318 141 A C -0.717 176.840 177.584 -0.046 0.000 1.091 141 A CA -0.744 51.328 52.037 0.059 0.000 0.763 141 A CB 1.546 20.560 19.000 0.023 0.000 1.248 141 A HN 0.707 nan 8.150 nan 0.000 0.442 142 E N 1.266 121.332 120.200 -0.223 0.000 2.232 142 E HA 0.166 4.516 4.350 -0.001 0.000 0.296 142 E C 0.119 176.250 176.600 -0.783 0.000 1.372 142 E CA -0.044 55.937 56.400 -0.698 0.000 1.527 142 E CB -0.267 29.057 29.700 -0.627 0.000 1.424 142 E HN 0.613 nan 8.360 nan 0.000 0.485 143 K N -0.967 119.241 120.400 -0.320 0.000 2.149 143 K HA 0.740 5.059 4.320 -0.001 0.000 0.241 143 K C 0.797 177.549 176.600 0.253 0.000 1.083 143 K CA -0.638 55.644 56.287 -0.009 0.000 0.885 143 K CB 0.204 32.719 32.500 0.026 0.000 1.374 143 K HN 0.100 nan 8.250 nan 0.000 0.511 144 G N 0.281 109.215 108.800 0.223 0.000 2.564 144 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.309 144 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.309 144 G C -0.699 174.380 174.900 0.298 0.000 1.320 144 G CA 0.743 45.989 45.100 0.244 0.000 0.941 144 G HN 0.697 nan 8.290 nan 0.000 0.543 145 Y N 2.218 122.646 120.300 0.214 0.000 2.603 145 Y HA 0.478 5.028 4.550 -0.001 0.000 0.341 145 Y C 1.061 177.101 175.900 0.233 0.000 1.272 145 Y CA -0.116 58.076 58.100 0.153 0.000 1.891 145 Y CB -0.841 37.680 38.460 0.101 0.000 1.910 145 Y HN 0.605 nan 8.280 nan 0.000 0.432 146 Y N -0.112 120.295 120.300 0.178 0.000 2.679 146 Y HA 0.863 5.413 4.550 -0.001 0.000 0.331 146 Y C -0.643 175.375 175.900 0.197 0.000 1.183 146 Y CA -1.321 56.934 58.100 0.257 0.000 1.290 146 Y CB 0.843 39.401 38.460 0.164 0.000 1.489 146 Y HN 0.019 nan 8.280 nan 0.000 0.583 147 T N 2.267 117.041 114.554 0.367 0.000 2.993 147 T HA 0.499 4.849 4.350 -0.001 0.000 0.312 147 T C -1.553 173.329 174.700 0.303 0.000 1.115 147 T CA -0.455 61.733 62.100 0.147 0.000 1.027 147 T CB 1.319 70.309 68.868 0.204 0.000 1.116 147 T HN 0.687 nan 8.240 nan 0.000 0.464 148 M N 3.167 122.874 119.600 0.179 0.000 2.450 148 M HA 0.262 4.742 4.480 -0.001 0.000 0.194 148 M C 1.028 177.388 176.300 0.100 0.000 1.021 148 M CA -0.413 55.002 55.300 0.192 0.000 0.915 148 M CB 0.451 33.255 32.600 0.340 0.000 2.919 148 M HN 0.562 nan 8.290 nan 0.000 0.374 149 S N 1.743 117.486 115.700 0.072 0.000 2.419 149 S HA -0.017 4.453 4.470 -0.001 0.000 0.235 149 S C 0.580 175.208 174.600 0.046 0.000 1.019 149 S CA 1.490 59.719 58.200 0.049 0.000 0.982 149 S CB -0.762 62.468 63.200 0.050 0.000 0.789 149 S HN 0.857 nan 8.310 nan 0.000 0.490 150 N N -0.412 118.322 118.700 0.056 0.000 3.576 150 N HA 0.107 4.847 4.740 -0.001 0.000 0.264 150 N C -1.050 174.488 175.510 0.047 0.000 1.356 150 N CA -0.436 52.643 53.050 0.048 0.000 0.797 150 N CB -0.620 37.890 38.487 0.039 0.000 1.568 150 N HN -0.002 nan 8.380 nan 0.000 0.405 151 N N -0.737 117.986 118.700 0.039 0.000 2.571 151 N HA 0.057 4.797 4.740 -0.001 0.000 0.189 151 N C 0.349 175.880 175.510 0.035 0.000 1.154 151 N CA 0.061 53.131 53.050 0.033 0.000 0.907 151 N CB -0.015 38.488 38.487 0.027 0.000 0.977 151 N HN 0.283 nan 8.380 nan 0.000 0.449 152 L N 0.301 121.551 121.223 0.044 0.000 2.478 152 L HA 0.170 4.509 4.340 -0.001 0.000 0.223 152 L C 0.404 177.311 176.870 0.062 0.000 1.140 152 L CA 0.654 55.528 54.840 0.056 0.000 0.842 152 L CB -0.556 41.542 42.059 0.066 0.000 0.953 152 L HN -0.007 nan 8.230 nan 0.000 0.452 153 V N -0.896 119.046 119.914 0.047 0.000 2.733 153 V HA 0.555 4.674 4.120 -0.001 0.000 0.306 153 V C -0.590 175.510 176.094 0.010 0.000 1.084 153 V CA -0.363 61.950 62.300 0.023 0.000 0.905 153 V CB 2.470 34.310 31.823 0.029 0.000 1.010 153 V HN 0.358 nan 8.190 nan 0.000 0.424 154 T N 4.956 119.504 114.554 -0.010 0.000 2.952 154 T HA 0.513 4.862 4.350 -0.001 0.000 0.305 154 T C -1.098 173.594 174.700 -0.013 0.000 1.064 154 T CA -0.536 61.563 62.100 -0.002 0.000 1.008 154 T CB 1.554 70.425 68.868 0.006 0.000 1.078 154 T HN 0.665 nan 8.240 nan 0.000 0.459 155 L N 4.704 125.924 121.223 -0.006 0.000 2.282 155 L HA 0.462 4.801 4.340 -0.001 0.000 0.287 155 L C 0.387 177.275 176.870 0.031 0.000 1.075 155 L CA -0.413 54.433 54.840 0.010 0.000 0.839 155 L CB 0.036 42.100 42.059 0.009 0.000 1.219 155 L HN 0.854 nan 8.230 nan 0.000 0.434 156 E N 3.362 123.586 120.200 0.041 0.000 2.204 156 E HA 0.256 4.605 4.350 -0.001 0.000 0.276 156 E C -0.012 176.617 176.600 0.049 0.000 0.974 156 E CA -0.697 55.723 56.400 0.034 0.000 0.815 156 E CB 1.247 30.957 29.700 0.017 0.000 1.119 156 E HN 0.661 nan 8.360 nan 0.000 0.393 157 N N 1.046 119.764 118.700 0.030 0.000 2.815 157 N HA -0.225 4.514 4.740 -0.001 0.000 0.247 157 N C 0.799 176.337 175.510 0.046 0.000 1.030 157 N CA 1.413 54.477 53.050 0.023 0.000 0.881 157 N CB -1.063 37.427 38.487 0.005 0.000 1.134 157 N HN 1.016 nan 8.380 nan 0.000 0.582 158 G N -0.603 108.248 108.800 0.084 0.000 2.187 158 G HA2 -0.404 3.556 3.960 -0.001 0.000 0.261 158 G HA3 -0.404 3.556 3.960 -0.001 0.000 0.261 158 G C 0.868 175.884 174.900 0.193 0.000 1.000 158 G CA 1.313 46.489 45.100 0.128 0.000 0.718 158 G HN 0.538 nan 8.290 nan 0.000 0.519 159 K N -0.808 119.716 120.400 0.206 0.000 2.380 159 K HA 0.163 4.482 4.320 -0.001 0.000 0.200 159 K C 1.132 177.964 176.600 0.386 0.000 1.201 159 K CA 0.861 57.293 56.287 0.241 0.000 0.916 159 K CB 0.227 32.770 32.500 0.071 0.000 1.187 159 K HN 0.684 nan 8.250 nan 0.000 0.498 160 Q N 0.776 120.752 119.800 0.293 0.000 2.528 160 Q HA 0.488 4.827 4.340 -0.001 0.000 0.289 160 Q C -1.279 174.845 176.000 0.207 0.000 1.091 160 Q CA -0.796 55.205 55.803 0.331 0.000 0.797 160 Q CB 1.778 30.676 28.738 0.268 0.000 1.466 160 Q HN 0.058 nan 8.270 nan 0.000 0.436 161 L N 1.091 122.404 121.223 0.149 0.000 2.313 161 L HA 0.537 4.877 4.340 -0.001 0.000 0.283 161 L C -0.557 176.286 176.870 -0.046 0.000 1.013 161 L CA -0.450 54.357 54.840 -0.054 0.000 0.816 161 L CB 2.219 44.088 42.059 -0.317 0.000 1.236 161 L HN 0.684 nan 8.230 nan 0.000 0.419 162 T N 2.487 117.011 114.554 -0.051 0.000 2.829 162 T HA 0.559 4.908 4.350 -0.001 0.000 0.280 162 T C -0.480 174.175 174.700 -0.074 0.000 0.999 162 T CA -0.496 61.573 62.100 -0.052 0.000 0.983 162 T CB 1.950 70.807 68.868 -0.019 0.000 0.968 162 T HN 0.349 nan 8.240 nan 0.000 0.446 163 V N 1.704 121.555 119.914 -0.104 0.000 2.513 163 V HA 0.597 4.716 4.120 -0.001 0.000 0.299 163 V C 0.622 176.707 176.094 -0.014 0.000 1.035 163 V CA -0.787 61.462 62.300 -0.085 0.000 0.889 163 V CB 1.765 33.433 31.823 -0.259 0.000 0.988 163 V HN 0.804 nan 8.190 nan 0.000 0.440 164 K N 1.776 122.197 120.400 0.033 0.000 2.356 164 K HA 0.245 4.565 4.320 -0.001 0.000 0.195 164 K C 0.443 177.085 176.600 0.070 0.000 1.037 164 K CA 0.212 56.525 56.287 0.042 0.000 1.014 164 K CB 0.365 32.888 32.500 0.039 0.000 0.815 164 K HN 0.592 nan 8.250 nan 0.000 0.507 165 R N 2.433 123.008 120.500 0.126 0.000 2.387 165 R HA 0.075 4.414 4.340 -0.001 0.000 0.314 165 R C -0.059 176.370 176.300 0.214 0.000 0.958 165 R CA -0.385 55.804 56.100 0.147 0.000 0.846 165 R CB 1.311 31.694 30.300 0.138 0.000 1.147 165 R HN 0.135 nan 8.270 nan 0.000 0.447 166 Q N 1.718 121.607 119.800 0.149 0.000 2.540 166 Q HA 0.426 4.765 4.340 -0.001 0.000 0.256 166 Q C -0.011 176.122 176.000 0.221 0.000 1.084 166 Q CA -0.030 55.877 55.803 0.174 0.000 0.956 166 Q CB 0.823 29.623 28.738 0.105 0.000 1.303 166 Q HN 0.727 nan 8.270 nan 0.000 0.509 167 G N -0.026 108.933 108.800 0.265 0.000 2.368 167 G HA2 0.203 4.162 3.960 -0.001 0.000 0.302 167 G HA3 0.203 4.162 3.960 -0.001 0.000 0.302 167 G C -1.871 173.146 174.900 0.196 0.000 1.329 167 G CA -0.948 44.237 45.100 0.141 0.000 0.935 167 G HN 0.436 nan 8.290 nan 0.000 0.590 168 L N -0.016 121.201 121.223 -0.010 0.000 2.334 168 L HA 0.832 5.171 4.340 -0.001 0.000 0.277 168 L C -0.615 176.230 176.870 -0.042 0.000 1.075 168 L CA -0.709 54.176 54.840 0.075 0.000 0.804 168 L CB 0.717 42.785 42.059 0.017 0.000 1.174 168 L HN 0.603 nan 8.230 nan 0.000 0.438 169 Y N 2.028 122.400 120.300 0.120 0.000 2.571 169 Y HA 0.286 4.836 4.550 -0.001 0.000 0.341 169 Y C -0.851 175.160 175.900 0.184 0.000 1.076 169 Y CA -0.877 57.305 58.100 0.136 0.000 1.029 169 Y CB 1.655 40.181 38.460 0.109 0.000 1.308 169 Y HN 0.415 nan 8.280 nan 0.000 0.461 170 Y N 3.653 124.110 120.300 0.261 0.000 2.335 170 Y HA 0.724 5.274 4.550 -0.001 0.000 0.339 170 Y C -1.115 174.971 175.900 0.310 0.000 0.987 170 Y CA -1.269 56.962 58.100 0.219 0.000 1.140 170 Y CB 0.439 38.989 38.460 0.150 0.000 1.173 170 Y HN 0.493 nan 8.280 nan 0.000 0.486 171 I N 8.327 128.731 120.570 -0.276 0.000 2.441 171 I HA 0.390 4.560 4.170 -0.001 0.000 0.295 171 I C -1.204 174.782 176.117 -0.218 0.000 0.994 171 I CA -0.980 60.232 61.300 -0.147 0.000 1.144 171 I CB 1.364 39.391 38.000 0.046 0.000 1.314 171 I HN 0.655 nan 8.210 nan 0.000 0.445 172 Y N 4.072 124.245 120.300 -0.212 0.000 2.638 172 Y HA 0.913 5.463 4.550 -0.001 0.000 0.335 172 Y C -1.313 174.579 175.900 -0.013 0.000 1.155 172 Y CA -1.518 56.495 58.100 -0.145 0.000 1.046 172 Y CB 1.537 39.940 38.460 -0.095 0.000 1.303 172 Y HN 0.574 nan 8.280 nan 0.000 0.460 173 A N 2.237 125.069 122.820 0.020 0.000 2.480 173 A HA 0.508 4.827 4.320 -0.001 0.000 0.289 173 A C -1.881 175.697 177.584 -0.009 0.000 1.044 173 A CA -0.677 51.360 52.037 -0.000 0.000 0.761 173 A CB 1.916 20.880 19.000 -0.059 0.000 1.289 173 A HN 0.707 nan 8.150 nan 0.000 0.401 174 Q N 1.547 121.417 119.800 0.117 0.000 2.293 174 Q HA 0.647 4.987 4.340 -0.001 0.000 0.261 174 Q C -1.591 174.559 176.000 0.250 0.000 0.960 174 Q CA -0.343 55.556 55.803 0.160 0.000 0.882 174 Q CB 1.945 30.865 28.738 0.304 0.000 1.275 174 Q HN 0.626 nan 8.270 nan 0.000 0.445 175 V N 2.969 123.030 119.914 0.245 0.000 2.569 175 V HA 0.367 4.487 4.120 -0.001 0.000 0.301 175 V C -0.161 176.075 176.094 0.237 0.000 1.044 175 V CA -0.576 61.878 62.300 0.256 0.000 0.874 175 V CB 2.021 34.005 31.823 0.268 0.000 1.002 175 V HN 0.870 nan 8.190 nan 0.000 0.424 176 T N 4.399 119.059 114.554 0.177 0.000 2.912 176 T HA 0.902 5.251 4.350 -0.001 0.000 0.288 176 T C -0.893 173.791 174.700 -0.027 0.000 1.030 176 T CA -0.418 61.717 62.100 0.059 0.000 1.020 176 T CB 1.584 70.498 68.868 0.078 0.000 1.056 176 T HN 0.702 nan 8.240 nan 0.000 0.480 177 F N 0.237 119.971 119.950 -0.360 0.000 2.664 177 F HA 0.836 5.362 4.527 -0.001 0.000 0.317 177 F C -1.135 174.463 175.800 -0.336 0.000 1.108 177 F CA -1.598 56.143 58.000 -0.432 0.000 0.957 177 F CB 0.846 39.363 39.000 -0.804 0.000 1.365 177 F HN 0.753 nan 8.300 nan 0.000 0.475 178 c N 2.254 120.787 118.600 -0.111 0.000 2.397 178 c HA 0.886 5.455 4.570 -0.001 0.000 0.325 178 c C -0.424 173.666 174.090 0.001 0.000 1.201 178 c CA 0.534 56.771 56.329 -0.153 0.000 1.377 178 c CB 0.277 42.699 42.510 -0.148 0.000 2.038 178 c HN 1.183 nan 8.230 nan 0.000 0.457 179 S N 4.997 120.696 115.700 -0.001 0.000 2.800 179 S HA 0.630 5.099 4.470 -0.001 0.000 0.293 179 S C -1.494 173.097 174.600 -0.015 0.000 1.209 179 S CA -0.646 57.567 58.200 0.021 0.000 0.884 179 S CB 1.344 64.609 63.200 0.108 0.000 1.244 179 S HN 0.818 nan 8.310 nan 0.000 0.540 180 N N -0.514 118.147 118.700 -0.066 0.000 2.405 180 N HA 0.360 5.100 4.740 -0.001 0.000 0.285 180 N C 0.842 176.364 175.510 0.021 0.000 1.262 180 N CA -0.596 52.442 53.050 -0.020 0.000 0.773 180 N CB 2.357 40.824 38.487 -0.034 0.000 1.490 180 N HN 0.805 nan 8.380 nan 0.000 0.486 181 R N 1.067 121.606 120.500 0.064 0.000 2.092 181 R HA -0.078 4.261 4.340 -0.001 0.000 0.226 181 R C 1.416 177.761 176.300 0.075 0.000 1.140 181 R CA 1.472 57.636 56.100 0.106 0.000 0.910 181 R CB -0.690 29.655 30.300 0.075 0.000 0.822 181 R HN 0.459 nan 8.270 nan 0.000 0.433 182 E N 1.006 121.229 120.200 0.038 0.000 2.107 182 E HA -0.035 4.314 4.350 -0.001 0.000 0.191 182 E C 1.825 178.426 176.600 0.002 0.000 0.982 182 E CA 1.397 57.812 56.400 0.026 0.000 0.809 182 E CB -0.430 29.280 29.700 0.018 0.000 0.756 182 E HN 0.480 nan 8.360 nan 0.000 0.459 183 A N 0.147 122.955 122.820 -0.020 0.000 2.127 183 A HA -0.343 3.976 4.320 -0.001 0.000 0.225 183 A C 2.521 180.075 177.584 -0.050 0.000 1.543 183 A CA 2.932 54.944 52.037 -0.041 0.000 0.873 183 A CB -1.481 17.479 19.000 -0.066 0.000 0.808 183 A HN 0.342 nan 8.150 nan 0.000 0.510 184 S N -2.349 113.287 115.700 -0.107 0.000 2.446 184 S HA 0.115 4.585 4.470 -0.001 0.000 0.225 184 S C 1.602 176.194 174.600 -0.014 0.000 1.016 184 S CA 1.258 59.409 58.200 -0.082 0.000 0.943 184 S CB -0.286 62.824 63.200 -0.149 0.000 0.786 184 S HN 0.819 nan 8.310 nan 0.000 0.508 185 S N 0.669 116.366 115.700 -0.005 0.000 4.157 185 S HA -0.461 4.008 4.470 -0.001 0.000 0.538 185 S C 1.050 175.780 174.600 0.216 0.000 1.476 185 S CA 2.872 61.156 58.200 0.139 0.000 3.851 185 S CB -1.513 61.732 63.200 0.076 0.000 1.659 185 S HN 0.890 nan 8.310 nan 0.000 0.454 186 Q N -0.062 119.807 119.800 0.115 0.000 2.046 186 Q HA -0.203 4.136 4.340 -0.001 0.000 0.437 186 Q C 0.446 176.506 176.000 0.100 0.000 0.778 186 Q CA 1.899 57.758 55.803 0.094 0.000 0.836 186 Q CB -1.669 27.122 28.738 0.088 0.000 3.591 186 Q HN 1.719 nan 8.270 nan 0.000 0.849 187 A N 0.488 123.354 122.820 0.077 0.000 2.420 187 A HA 0.790 5.109 4.320 -0.001 0.000 0.291 187 A C -2.209 175.360 177.584 -0.024 0.000 1.228 187 A CA -0.891 51.161 52.037 0.025 0.000 0.933 187 A CB 0.021 19.019 19.000 -0.003 0.000 1.428 187 A HN 0.692 nan 8.150 nan 0.000 0.493 188 P HA 0.134 nan 4.420 nan 0.000 0.280 188 P C -0.905 176.262 177.300 -0.222 0.000 1.278 188 P CA 0.075 63.057 63.100 -0.197 0.000 0.787 188 P CB 0.274 31.921 31.700 -0.089 0.000 1.163 189 F N 1.587 121.309 119.950 -0.379 0.000 2.293 189 F HA 0.415 4.941 4.527 -0.001 0.000 0.370 189 F C -0.284 175.346 175.800 -0.284 0.000 1.090 189 F CA -1.347 56.426 58.000 -0.379 0.000 1.133 189 F CB -0.498 38.054 39.000 -0.746 0.000 1.360 189 F HN 0.074 nan 8.300 nan 0.000 0.489 190 I N 4.481 124.751 120.570 -0.500 0.000 2.437 190 I HA 0.862 5.032 4.170 -0.001 0.000 0.298 190 I C -0.847 175.020 176.117 -0.416 0.000 0.984 190 I CA -0.393 60.732 61.300 -0.291 0.000 1.214 190 I CB 1.306 39.204 38.000 -0.169 0.000 1.365 190 I HN 0.565 nan 8.210 nan 0.000 0.469 191 A N 4.588 127.313 122.820 -0.158 0.000 2.355 191 A HA 0.914 5.234 4.320 -0.001 0.000 0.324 191 A C -0.668 176.866 177.584 -0.084 0.000 1.117 191 A CA -0.542 51.429 52.037 -0.110 0.000 0.785 191 A CB 1.078 20.136 19.000 0.096 0.000 1.254 191 A HN 0.833 nan 8.150 nan 0.000 0.453 192 S N 1.191 116.821 115.700 -0.116 0.000 2.548 192 S HA 0.523 4.992 4.470 -0.001 0.000 0.276 192 S C -1.017 173.450 174.600 -0.222 0.000 1.129 192 S CA -0.534 57.581 58.200 -0.142 0.000 0.931 192 S CB 1.485 64.595 63.200 -0.150 0.000 1.068 192 S HN 0.758 nan 8.310 nan 0.000 0.480 193 L N 2.839 123.923 121.223 -0.232 0.000 2.255 193 L HA 0.503 4.843 4.340 -0.001 0.000 0.289 193 L C -1.062 175.545 176.870 -0.439 0.000 1.046 193 L CA -0.242 54.402 54.840 -0.326 0.000 0.816 193 L CB -0.147 41.784 42.059 -0.214 0.000 1.197 193 L HN 0.798 nan 8.230 nan 0.000 0.427 194 C N 5.124 123.988 119.300 -0.726 0.000 2.391 194 C HA 0.633 5.092 4.460 -0.001 0.000 0.339 194 C C 0.061 174.600 174.990 -0.751 0.000 1.205 194 C CA -0.848 57.630 59.018 -0.899 0.000 1.937 194 C CB 1.475 28.288 27.740 -1.545 0.000 2.341 194 C HN 0.720 nan 8.230 nan 0.000 0.516 195 L N 2.401 123.395 121.223 -0.382 0.000 2.381 195 L HA 0.818 5.157 4.340 -0.001 0.000 0.268 195 L C -0.735 176.154 176.870 0.031 0.000 0.997 195 L CA -0.319 54.423 54.840 -0.164 0.000 0.818 195 L CB 1.333 43.269 42.059 -0.205 0.000 1.310 195 L HN 0.564 nan 8.230 nan 0.000 0.416 196 K N 2.665 123.132 120.400 0.112 0.000 2.621 196 K HA 0.531 4.851 4.320 -0.001 0.000 0.233 196 K C -1.107 175.519 176.600 0.044 0.000 0.972 196 K CA -0.134 56.228 56.287 0.126 0.000 0.988 196 K CB 1.032 33.646 32.500 0.190 0.000 1.187 196 K HN 0.737 nan 8.250 nan 0.000 0.471 197 S N 4.400 120.112 115.700 0.020 0.000 2.616 197 S HA 0.615 5.085 4.470 -0.001 0.000 0.277 197 S C -2.319 172.275 174.600 -0.009 0.000 1.234 197 S CA -1.395 56.807 58.200 0.003 0.000 1.028 197 S CB 0.505 63.709 63.200 0.007 0.000 0.988 197 S HN 0.515 nan 8.310 nan 0.000 0.522 198 P HA 0.155 nan 4.420 nan 0.000 0.262 198 P C 0.764 178.044 177.300 -0.034 0.000 1.182 198 P CA 1.112 64.196 63.100 -0.028 0.000 0.761 198 P CB -0.017 31.673 31.700 -0.018 0.000 0.795 199 G N 2.229 110.990 108.800 -0.064 0.000 2.179 199 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.257 199 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.257 199 G C 0.036 174.892 174.900 -0.074 0.000 1.010 199 G CA -0.167 44.888 45.100 -0.075 0.000 0.736 199 G HN 0.660 nan 8.290 nan 0.000 0.513 200 R N -1.342 119.108 120.500 -0.084 0.000 2.740 200 R HA 0.597 4.936 4.340 -0.001 0.000 0.273 200 R C -0.177 176.086 176.300 -0.062 0.000 0.998 200 R CA -1.038 55.054 56.100 -0.013 0.000 0.900 200 R CB 0.760 31.091 30.300 0.051 0.000 1.223 200 R HN 0.060 nan 8.270 nan 0.000 0.466 201 F N 1.267 121.221 119.950 0.008 0.000 2.440 201 F HA 0.110 4.636 4.527 -0.001 0.000 0.323 201 F C 1.793 177.606 175.800 0.022 0.000 1.192 201 F CA 0.178 58.185 58.000 0.011 0.000 1.252 201 F CB 0.458 39.463 39.000 0.007 0.000 1.214 201 F HN 0.320 nan 8.300 nan 0.000 0.578 202 E N 0.236 120.572 120.200 0.225 0.000 2.665 202 E HA 0.203 4.552 4.350 -0.001 0.000 0.269 202 E C -0.296 176.387 176.600 0.138 0.000 1.432 202 E CA 0.090 56.600 56.400 0.185 0.000 1.176 202 E CB 0.380 30.213 29.700 0.222 0.000 0.966 202 E HN 0.479 nan 8.360 nan 0.000 0.581 203 R N -0.666 119.878 120.500 0.073 0.000 3.112 203 R HA 0.226 4.565 4.340 -0.001 0.000 0.271 203 R C -2.058 174.194 176.300 -0.082 0.000 1.008 203 R CA -0.352 55.750 56.100 0.003 0.000 0.903 203 R CB 0.401 30.701 30.300 -0.000 0.000 1.267 203 R HN 0.439 nan 8.270 nan 0.000 0.514 204 I N 5.707 126.222 120.570 -0.091 0.000 2.359 204 I HA 0.227 4.396 4.170 -0.001 0.000 0.294 204 I C 0.668 176.690 176.117 -0.158 0.000 0.987 204 I CA -0.650 60.564 61.300 -0.143 0.000 1.225 204 I CB 1.650 39.592 38.000 -0.097 0.000 1.366 204 I HN 0.641 nan 8.210 nan 0.000 0.466 205 L N 5.673 126.748 121.223 -0.246 0.000 2.265 205 L HA 0.222 4.562 4.340 -0.001 0.000 0.195 205 L C -0.236 176.583 176.870 -0.085 0.000 1.083 205 L CA 0.650 55.313 54.840 -0.295 0.000 0.798 205 L CB 0.105 41.703 42.059 -0.768 0.000 0.989 205 L HN 0.390 nan 8.230 nan 0.000 0.472 206 L N -1.038 120.135 121.223 -0.084 0.000 2.303 206 L HA 0.589 4.929 4.340 -0.001 0.000 0.256 206 L C -0.681 176.174 176.870 -0.025 0.000 1.034 206 L CA -0.629 54.219 54.840 0.015 0.000 0.832 206 L CB 1.641 43.750 42.059 0.082 0.000 1.403 206 L HN 0.074 nan 8.230 nan 0.000 0.419 207 R N -0.315 120.191 120.500 0.011 0.000 2.579 207 R HA 0.794 5.134 4.340 -0.001 0.000 0.260 207 R C -1.498 174.824 176.300 0.036 0.000 1.103 207 R CA -0.580 55.519 56.100 -0.002 0.000 0.942 207 R CB 2.425 32.711 30.300 -0.022 0.000 1.251 207 R HN 0.872 nan 8.270 nan 0.000 0.450 208 A N 1.342 124.194 122.820 0.052 0.000 2.386 208 A HA 0.984 5.304 4.320 -0.001 0.000 0.308 208 A C -1.465 176.176 177.584 0.095 0.000 1.128 208 A CA -0.455 51.639 52.037 0.094 0.000 0.789 208 A CB 2.092 21.178 19.000 0.142 0.000 1.325 208 A HN 0.771 nan 8.150 nan 0.000 0.437 209 A N 1.550 124.440 122.820 0.117 0.000 2.530 209 A HA 0.635 4.954 4.320 -0.001 0.000 0.297 209 A C -1.215 176.451 177.584 0.137 0.000 1.059 209 A CA -0.626 51.480 52.037 0.115 0.000 0.782 209 A CB 0.763 19.783 19.000 0.034 0.000 1.301 209 A HN 0.775 nan 8.150 nan 0.000 0.394 210 N N -0.085 118.743 118.700 0.212 0.000 2.619 210 N HA 0.792 5.531 4.740 -0.001 0.000 0.294 210 N C -0.809 174.767 175.510 0.109 0.000 1.279 210 N CA -0.337 52.827 53.050 0.190 0.000 0.867 210 N CB 1.438 40.097 38.487 0.288 0.000 1.329 210 N HN 0.505 nan 8.380 nan 0.000 0.557 211 T N -0.464 114.132 114.554 0.070 0.000 2.788 211 T HA 0.309 4.658 4.350 -0.001 0.000 0.296 211 T C -0.649 174.084 174.700 0.055 0.000 1.009 211 T CA -0.542 61.556 62.100 -0.002 0.000 0.949 211 T CB -0.393 68.486 68.868 0.018 0.000 0.946 211 T HN 0.384 nan 8.240 nan 0.000 0.453 212 H N 1.769 120.958 119.070 0.198 0.000 3.198 212 H HA 0.069 4.624 4.556 -0.001 0.000 0.296 212 H C 1.315 176.688 175.328 0.076 0.000 0.935 212 H CA 0.432 56.581 56.048 0.168 0.000 1.365 212 H CB 0.351 30.207 29.762 0.157 0.000 1.267 212 H HN 0.705 nan 8.280 nan 0.000 0.572 213 S N 1.633 117.425 115.700 0.153 0.000 2.661 213 S HA 0.103 4.572 4.470 -0.001 0.000 0.265 213 S C 1.638 176.275 174.600 0.061 0.000 1.225 213 S CA -0.172 58.065 58.200 0.062 0.000 0.986 213 S CB 1.491 64.688 63.200 -0.006 0.000 1.008 213 S HN 0.727 nan 8.310 nan 0.000 0.565 214 S N 0.786 116.505 115.700 0.031 0.000 2.468 214 S HA 0.319 4.789 4.470 -0.001 0.000 0.226 214 S C 1.138 175.742 174.600 0.006 0.000 1.051 214 S CA 0.359 58.573 58.200 0.024 0.000 0.943 214 S CB -1.391 61.821 63.200 0.019 0.000 0.810 214 S HN 1.689 nan 8.310 nan 0.000 0.509 215 A N 3.341 126.158 122.820 -0.004 0.000 2.407 215 A HA 0.016 4.335 4.320 -0.001 0.000 0.303 215 A C 0.320 177.894 177.584 -0.017 0.000 0.910 215 A CA 0.522 52.550 52.037 -0.015 0.000 1.219 215 A CB -0.421 18.561 19.000 -0.029 0.000 0.726 215 A HN 0.427 nan 8.150 nan 0.000 0.375 216 K N 3.889 124.281 120.400 -0.013 0.000 2.174 216 K HA 0.284 4.604 4.320 -0.001 0.000 0.275 216 K C -1.059 175.531 176.600 -0.016 0.000 1.015 216 K CA -1.504 54.775 56.287 -0.013 0.000 0.933 216 K CB 0.856 33.352 32.500 -0.008 0.000 1.025 216 K HN 0.579 nan 8.250 nan 0.000 0.463 217 P HA -0.054 nan 4.420 nan 0.000 0.217 217 P C 0.450 177.734 177.300 -0.025 0.000 1.151 217 P CA 0.695 63.783 63.100 -0.019 0.000 0.828 217 P CB 0.182 31.871 31.700 -0.018 0.000 0.788 218 c N -2.779 115.801 118.600 -0.034 0.000 3.173 218 c HA 0.876 5.445 4.570 -0.001 0.000 0.310 218 c C -0.101 173.952 174.090 -0.062 0.000 1.306 218 c CA -0.652 55.650 56.329 -0.044 0.000 1.426 218 c CB 1.575 44.055 42.510 -0.049 0.000 1.800 218 c HN 0.286 nan 8.230 nan 0.000 0.470 219 G N 1.321 110.075 108.800 -0.077 0.000 2.487 219 G HA2 0.571 4.530 3.960 -0.001 0.000 0.314 219 G HA3 0.571 4.530 3.960 -0.001 0.000 0.314 219 G C -0.833 173.946 174.900 -0.200 0.000 1.267 219 G CA -0.235 44.801 45.100 -0.106 0.000 0.937 219 G HN 0.943 nan 8.290 nan 0.000 0.481 220 Q N 0.494 120.158 119.800 -0.227 0.000 2.492 220 Q HA 0.388 4.728 4.340 -0.001 0.000 0.238 220 Q C -0.203 175.549 176.000 -0.414 0.000 1.045 220 Q CA 0.309 55.898 55.803 -0.357 0.000 0.934 220 Q CB 0.819 29.371 28.738 -0.309 0.000 1.276 220 Q HN 0.527 nan 8.270 nan 0.000 0.521 221 Q N 0.025 119.456 119.800 -0.615 0.000 2.438 221 Q HA 0.343 4.682 4.340 -0.001 0.000 0.272 221 Q C -1.594 174.150 176.000 -0.426 0.000 0.994 221 Q CA -0.325 55.160 55.803 -0.531 0.000 0.887 221 Q CB 2.451 30.730 28.738 -0.766 0.000 1.432 221 Q HN 0.545 nan 8.270 nan 0.000 0.392 222 S N 1.191 116.816 115.700 -0.125 0.000 2.718 222 S HA 0.745 5.214 4.470 -0.001 0.000 0.300 222 S C -0.739 173.942 174.600 0.136 0.000 1.117 222 S CA -0.497 57.725 58.200 0.038 0.000 1.002 222 S CB 0.953 64.224 63.200 0.118 0.000 1.092 222 S HN 0.445 nan 8.310 nan 0.000 0.542 223 I N 0.833 121.535 120.570 0.220 0.000 2.722 223 I HA 0.376 4.546 4.170 -0.001 0.000 0.295 223 I C -1.339 174.944 176.117 0.277 0.000 1.161 223 I CA -0.468 60.984 61.300 0.255 0.000 1.032 223 I CB 2.326 40.505 38.000 0.299 0.000 1.244 223 I HN 0.699 nan 8.210 nan 0.000 0.421 224 H N 5.974 125.146 119.070 0.170 0.000 2.877 224 H HA 0.727 5.283 4.556 -0.001 0.000 0.347 224 H C -1.864 173.564 175.328 0.166 0.000 1.042 224 H CA -0.508 55.646 56.048 0.177 0.000 1.276 224 H CB 1.462 31.319 29.762 0.158 0.000 1.681 224 H HN 0.351 nan 8.280 nan 0.000 0.521 225 L N 3.307 124.535 121.223 0.008 0.000 2.476 225 L HA 0.828 5.168 4.340 -0.001 0.000 0.269 225 L C 0.108 177.052 176.870 0.124 0.000 0.965 225 L CA -0.532 54.393 54.840 0.142 0.000 0.845 225 L CB 1.727 43.847 42.059 0.100 0.000 1.259 225 L HN 0.688 nan 8.230 nan 0.000 0.403 226 G N 0.432 109.365 108.800 0.222 0.000 3.212 226 G HA2 0.920 4.880 3.960 -0.001 0.000 0.188 226 G HA3 0.920 4.880 3.960 -0.001 0.000 0.188 226 G C -0.382 174.576 174.900 0.098 0.000 1.254 226 G CA -0.918 44.229 45.100 0.080 0.000 0.957 226 G HN 1.225 nan 8.290 nan 0.000 0.596 227 G N -2.329 106.492 108.800 0.035 0.000 2.521 227 G HA2 0.405 4.365 3.960 -0.001 0.000 0.589 227 G HA3 0.405 4.365 3.960 -0.001 0.000 0.589 227 G C -1.260 173.443 174.900 -0.328 0.000 1.501 227 G CA -0.294 44.753 45.100 -0.089 0.000 0.887 227 G HN 1.086 nan 8.290 nan 0.000 0.654 228 V N 2.062 121.749 119.914 -0.379 0.000 2.509 228 V HA 0.820 4.940 4.120 -0.001 0.000 0.284 228 V C -0.084 175.596 176.094 -0.690 0.000 1.047 228 V CA 0.023 62.170 62.300 -0.256 0.000 0.952 228 V CB 0.904 32.698 31.823 -0.048 0.000 0.988 228 V HN 0.598 nan 8.190 nan 0.000 0.469 229 F N 1.965 121.991 119.950 0.126 0.000 2.629 229 F HA 0.517 5.044 4.527 -0.001 0.000 0.316 229 F C -0.011 175.878 175.800 0.148 0.000 1.081 229 F CA -0.975 57.087 58.000 0.103 0.000 0.954 229 F CB 1.837 40.874 39.000 0.062 0.000 1.337 229 F HN 0.391 nan 8.300 nan 0.000 0.474 230 E N 2.034 122.427 120.200 0.321 0.000 2.133 230 E HA 0.586 4.935 4.350 -0.001 0.000 0.274 230 E C -1.638 175.099 176.600 0.229 0.000 0.930 230 E CA -0.347 56.203 56.400 0.250 0.000 0.770 230 E CB 0.856 30.654 29.700 0.163 0.000 1.104 230 E HN 0.524 nan 8.360 nan 0.000 0.403 231 L N 3.534 124.909 121.223 0.254 0.000 2.325 231 L HA 0.393 4.733 4.340 -0.001 0.000 0.278 231 L C 0.318 177.259 176.870 0.119 0.000 1.023 231 L CA -1.189 53.721 54.840 0.118 0.000 0.811 231 L CB 1.540 43.559 42.059 -0.067 0.000 1.249 231 L HN 0.476 nan 8.230 nan 0.000 0.431 232 Q N 2.773 122.610 119.800 0.061 0.000 2.306 232 Q HA 0.321 4.660 4.340 -0.001 0.000 0.241 232 Q C -2.266 173.762 176.000 0.047 0.000 0.948 232 Q CA -1.820 54.017 55.803 0.057 0.000 0.886 232 Q CB 1.137 29.898 28.738 0.038 0.000 1.227 232 Q HN 0.272 nan 8.270 nan 0.000 0.457 233 P HA 0.042 nan 4.420 nan 0.000 0.267 233 P C 0.363 177.675 177.300 0.019 0.000 1.205 233 P CA 0.696 63.823 63.100 0.044 0.000 0.765 233 P CB 0.489 32.217 31.700 0.046 0.000 0.828 234 G N 1.782 110.585 108.800 0.005 0.000 2.179 234 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.220 234 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.220 234 G C 0.410 175.298 174.900 -0.020 0.000 0.990 234 G CA 0.003 45.099 45.100 -0.006 0.000 0.646 234 G HN 0.842 nan 8.290 nan 0.000 0.517 235 A N -0.093 122.707 122.820 -0.032 0.000 2.492 235 A HA 0.689 5.009 4.320 -0.001 0.000 0.236 235 A C 0.844 178.391 177.584 -0.061 0.000 1.078 235 A CA 1.487 53.494 52.037 -0.049 0.000 0.773 235 A CB 0.506 19.458 19.000 -0.079 0.000 1.023 235 A HN 2.133 nan 8.150 nan 0.000 0.504 236 S N 0.136 115.818 115.700 -0.031 0.000 2.562 236 S HA 0.564 5.034 4.470 -0.001 0.000 0.274 236 S C -0.836 173.807 174.600 0.072 0.000 1.160 236 S CA -0.038 58.164 58.200 0.004 0.000 0.933 236 S CB 0.914 64.133 63.200 0.031 0.000 1.100 236 S HN 2.061 nan 8.310 nan 0.000 0.468 237 V N 1.583 121.548 119.914 0.085 0.000 2.815 237 V HA 1.037 5.157 4.120 -0.001 0.000 0.314 237 V C -0.772 175.501 176.094 0.298 0.000 1.064 237 V CA -1.036 61.332 62.300 0.112 0.000 0.952 237 V CB 0.959 32.782 31.823 0.001 0.000 1.020 237 V HN 1.194 nan 8.190 nan 0.000 0.439 238 F N 0.782 120.726 119.950 -0.010 0.000 2.608 238 F HA 0.891 5.418 4.527 -0.001 0.000 0.309 238 F C -1.032 174.583 175.800 -0.309 0.000 1.103 238 F CA -1.366 56.556 58.000 -0.130 0.000 0.954 238 F CB 1.235 40.225 39.000 -0.018 0.000 1.267 238 F HN 0.411 nan 8.300 nan 0.000 0.444 239 V N 2.832 122.486 119.914 -0.433 0.000 2.509 239 V HA 0.456 4.575 4.120 -0.001 0.000 0.284 239 V C -0.665 175.410 176.094 -0.031 0.000 1.047 239 V CA -0.356 61.749 62.300 -0.326 0.000 0.952 239 V CB 1.316 33.016 31.823 -0.205 0.000 0.988 239 V HN 0.833 nan 8.190 nan 0.000 0.469 240 N N 2.983 121.639 118.700 -0.074 0.000 2.295 240 N HA 0.680 5.419 4.740 -0.001 0.000 0.293 240 N C -0.947 174.509 175.510 -0.091 0.000 1.040 240 N CA -0.433 52.614 53.050 -0.005 0.000 0.840 240 N CB 2.231 40.752 38.487 0.056 0.000 1.468 240 N HN 0.627 nan 8.380 nan 0.000 0.478 241 V N 0.682 120.522 119.914 -0.123 0.000 3.155 241 V HA 0.638 4.757 4.120 -0.001 0.000 0.313 241 V C 1.285 177.170 176.094 -0.348 0.000 1.162 241 V CA 0.070 62.194 62.300 -0.294 0.000 1.048 241 V CB 0.948 32.593 31.823 -0.297 0.000 1.092 241 V HN 0.765 nan 8.190 nan 0.000 0.447 242 T N -1.253 112.941 114.554 -0.600 0.000 2.812 242 T HA -0.017 4.333 4.350 -0.001 0.000 0.264 242 T C 0.534 175.070 174.700 -0.274 0.000 1.042 242 T CA 1.834 63.681 62.100 -0.423 0.000 1.140 242 T CB -0.364 68.212 68.868 -0.487 0.000 0.870 242 T HN 0.968 nan 8.240 nan 0.000 0.445 243 D N 1.176 121.414 120.400 -0.269 0.000 2.364 243 D HA 0.338 4.978 4.640 -0.001 0.000 0.251 243 D C -2.073 174.265 176.300 0.063 0.000 1.282 243 D CA -2.241 51.733 54.000 -0.044 0.000 0.927 243 D CB 1.725 42.546 40.800 0.035 0.000 1.267 243 D HN 0.042 nan 8.370 nan 0.000 0.531 244 P HA -0.167 nan 4.420 nan 0.000 0.219 244 P C 1.315 178.656 177.300 0.069 0.000 1.146 244 P CA 0.752 63.882 63.100 0.050 0.000 0.808 244 P CB 0.016 31.716 31.700 0.001 0.000 0.779 245 S N 0.021 115.750 115.700 0.050 0.000 2.559 245 S HA -0.185 4.285 4.470 -0.001 0.000 0.250 245 S C 1.468 176.107 174.600 0.064 0.000 0.977 245 S CA 1.033 59.260 58.200 0.046 0.000 0.958 245 S CB -1.098 62.116 63.200 0.024 0.000 0.751 245 S HN 0.498 nan 8.310 nan 0.000 0.534 246 Q N -0.141 119.717 119.800 0.097 0.000 2.023 246 Q HA 0.369 4.709 4.340 -0.001 0.000 0.211 246 Q C 0.130 176.177 176.000 0.078 0.000 0.787 246 Q CA -0.230 55.627 55.803 0.091 0.000 1.035 246 Q CB -0.050 28.752 28.738 0.107 0.000 1.221 246 Q HN 0.426 nan 8.270 nan 0.000 0.443 247 V N -0.001 119.944 119.914 0.051 0.000 3.051 247 V HA 0.442 4.561 4.120 -0.001 0.000 0.306 247 V C -0.101 175.881 176.094 -0.187 0.000 1.083 247 V CA -0.027 62.247 62.300 -0.043 0.000 1.104 247 V CB 1.717 33.484 31.823 -0.092 0.000 1.027 247 V HN 0.270 nan 8.190 nan 0.000 0.483 248 S N 2.610 118.156 115.700 -0.256 0.000 2.525 248 S HA 0.526 4.995 4.470 -0.001 0.000 0.278 248 S C 0.258 174.670 174.600 -0.314 0.000 1.234 248 S CA -0.437 57.579 58.200 -0.307 0.000 1.058 248 S CB 0.485 63.362 63.200 -0.537 0.000 0.983 248 S HN 0.955 nan 8.310 nan 0.000 0.495 249 H N 1.154 120.224 119.070 -0.001 0.000 2.893 249 H HA 0.213 4.768 4.556 -0.001 0.000 0.270 249 H C 1.345 176.785 175.328 0.187 0.000 1.095 249 H CA -0.100 56.004 56.048 0.093 0.000 1.186 249 H CB 0.234 30.020 29.762 0.040 0.000 1.562 249 H HN 0.729 nan 8.280 nan 0.000 0.536 250 G N 1.599 110.601 108.800 0.338 0.000 2.562 250 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.233 250 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.233 250 G C 0.526 175.690 174.900 0.440 0.000 1.266 250 G CA 0.202 45.552 45.100 0.418 0.000 0.852 250 G HN 0.241 nan 8.290 nan 0.000 0.581 251 T N -0.525 114.182 114.554 0.254 0.000 2.933 251 T HA 0.364 4.714 4.350 -0.001 0.000 0.306 251 T C 1.756 176.501 174.700 0.074 0.000 1.045 251 T CA 1.334 63.537 62.100 0.172 0.000 1.143 251 T CB 0.186 69.125 68.868 0.119 0.000 1.003 251 T HN 2.337 nan 8.240 nan 0.000 0.540 252 G N 3.243 112.110 108.800 0.112 0.000 2.234 252 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.260 252 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.260 252 G C 0.614 175.525 174.900 0.020 0.000 0.987 252 G CA 0.529 45.645 45.100 0.028 0.000 0.625 252 G HN 0.677 nan 8.290 nan 0.000 0.532 253 F N 1.504 121.538 119.950 0.139 0.000 2.074 253 F HA 0.235 4.762 4.527 -0.001 0.000 0.290 253 F C 1.955 177.847 175.800 0.153 0.000 1.118 253 F CA 1.965 60.035 58.000 0.118 0.000 1.199 253 F CB -0.375 38.666 39.000 0.069 0.000 1.012 253 F HN 0.071 nan 8.300 nan 0.000 0.472 254 T N 1.585 116.368 114.554 0.382 0.000 2.758 254 T HA 0.551 4.900 4.350 -0.001 0.000 0.285 254 T C -0.457 174.526 174.700 0.471 0.000 0.981 254 T CA -0.564 61.744 62.100 0.346 0.000 0.965 254 T CB 1.086 70.055 68.868 0.169 0.000 0.927 254 T HN 0.109 nan 8.240 nan 0.000 0.448 255 S N 2.507 118.481 115.700 0.457 0.000 2.697 255 S HA 0.902 5.371 4.470 -0.001 0.000 0.289 255 S C -1.436 173.172 174.600 0.013 0.000 1.149 255 S CA -0.981 57.392 58.200 0.290 0.000 0.850 255 S CB 2.076 65.394 63.200 0.198 0.000 1.151 255 S HN 0.570 nan 8.310 nan 0.000 0.491 256 F N -0.441 119.085 119.950 -0.706 0.000 2.665 256 F HA 0.798 5.324 4.527 -0.001 0.000 0.308 256 F C -0.441 174.766 175.800 -0.989 0.000 1.112 256 F CA 0.268 57.646 58.000 -1.037 0.000 0.972 256 F CB 1.353 39.131 39.000 -2.037 0.000 1.295 256 F HN 1.217 nan 8.300 nan 0.000 0.440 257 G N 3.087 110.983 108.800 -1.507 0.000 2.368 257 G HA2 0.638 4.597 3.960 -0.001 0.000 0.293 257 G HA3 0.638 4.597 3.960 -0.001 0.000 0.293 257 G C -2.740 171.568 174.900 -0.987 0.000 1.467 257 G CA -0.268 44.054 45.100 -1.296 0.000 0.804 257 G HN 1.420 nan 8.290 nan 0.000 0.535 258 L N -1.534 119.474 121.223 -0.357 0.000 2.518 258 L HA 0.980 5.319 4.340 -0.001 0.000 0.257 258 L C -1.035 175.950 176.870 0.193 0.000 0.980 258 L CA -1.228 53.600 54.840 -0.021 0.000 0.837 258 L CB 1.833 43.826 42.059 -0.110 0.000 1.410 258 L HN 1.099 nan 8.230 nan 0.000 0.410 259 L N -0.928 120.485 121.223 0.317 0.000 2.422 259 L HA 0.782 5.121 4.340 -0.001 0.000 0.264 259 L C -0.587 176.423 176.870 0.233 0.000 0.984 259 L CA -0.766 54.233 54.840 0.266 0.000 0.819 259 L CB 1.861 44.062 42.059 0.237 0.000 1.330 259 L HN 0.809 nan 8.230 nan 0.000 0.410 260 K N 3.013 123.455 120.400 0.070 0.000 2.156 260 K HA 0.688 5.008 4.320 -0.001 0.000 0.271 260 K C -0.647 175.860 176.600 -0.154 0.000 0.995 260 K CA -0.672 55.446 56.287 -0.281 0.000 0.890 260 K CB 0.975 33.158 32.500 -0.529 0.000 1.073 260 K HN 0.798 nan 8.250 nan 0.000 0.454 261 L N 0.000 121.121 121.223 -0.169 0.000 2.949 261 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 261 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 261 L CB 0.000 42.023 42.059 -0.061 0.000 0.961 261 L HN 0.000 nan 8.230 nan 0.000 0.502