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 3qd6_1_C DATA FIRST_RESID 119 DATA SEQUENCE NPQIAAHVIS EASSKTTSVL QWAEKGYYTM SNNLVTLENG KQLTVKRQGL DATA SEQUENCE YYIYAQVTFc SXXXXXXXXP 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 0.000 175.515 175.510 0.009 0.000 1.280 119 N CA 0.000 53.053 53.050 0.006 0.000 0.885 119 N CB 0.000 38.489 38.487 0.003 0.000 1.341 120 P HA -0.217 nan 4.420 nan 0.000 0.217 120 P C -0.583 176.721 177.300 0.007 0.000 1.148 120 P CA 1.402 64.505 63.100 0.005 0.000 0.834 120 P CB 0.038 31.738 31.700 0.000 0.000 0.783 121 Q N 0.528 120.333 119.800 0.008 0.000 2.286 121 Q HA 0.425 4.765 4.340 0.000 0.000 0.257 121 Q C -0.666 175.353 176.000 0.032 0.000 0.941 121 Q CA -0.814 54.996 55.803 0.013 0.000 0.912 121 Q CB 0.700 29.443 28.738 0.009 0.000 1.192 121 Q HN 0.009 nan 8.270 nan 0.000 0.410 122 I N 2.493 123.093 120.570 0.050 0.000 2.312 122 I HA 0.543 4.713 4.170 0.000 0.000 0.291 122 I C -0.244 175.945 176.117 0.120 0.000 1.031 122 I CA -0.002 61.355 61.300 0.095 0.000 1.293 122 I CB 1.207 39.304 38.000 0.162 0.000 1.403 122 I HN 0.805 nan 8.210 nan 0.000 0.484 123 A N 4.776 127.653 122.820 0.094 0.000 2.606 123 A HA 1.013 5.334 4.320 0.000 0.000 0.293 123 A C -1.417 176.206 177.584 0.065 0.000 1.082 123 A CA -0.467 51.632 52.037 0.103 0.000 0.685 123 A CB 1.816 20.872 19.000 0.094 0.000 1.284 123 A HN 0.938 nan 8.150 nan 0.000 0.408 124 A N 0.571 123.427 122.820 0.061 0.000 2.540 124 A HA 0.691 5.011 4.320 0.000 0.000 0.297 124 A C -1.547 176.064 177.584 0.045 0.000 1.056 124 A CA -0.273 51.773 52.037 0.015 0.000 0.700 124 A CB 1.139 20.095 19.000 -0.074 0.000 1.280 124 A HN 1.923 nan 8.150 nan 0.000 0.398 125 H N 0.865 119.925 119.070 -0.017 0.000 2.924 125 H HA 0.670 5.226 4.556 0.000 0.000 0.333 125 H C -1.476 173.901 175.328 0.081 0.000 0.979 125 H CA -0.337 55.726 56.048 0.024 0.000 1.326 125 H CB 1.464 31.326 29.762 0.167 0.000 1.600 125 H HN 0.539 nan 8.280 nan 0.000 0.520 126 V N 5.415 125.114 119.914 -0.358 0.000 2.919 126 V HA 0.414 4.534 4.120 0.000 0.000 0.316 126 V C -0.168 175.870 176.094 -0.094 0.000 1.077 126 V CA -0.995 61.230 62.300 -0.124 0.000 0.977 126 V CB 1.918 33.739 31.823 -0.004 0.000 1.039 126 V HN 0.624 nan 8.190 nan 0.000 0.441 127 I N 2.088 122.751 120.570 0.155 0.000 2.437 127 I HA 0.368 4.538 4.170 0.000 0.000 0.298 127 I C 0.782 177.203 176.117 0.508 0.000 0.984 127 I CA -0.115 61.354 61.300 0.281 0.000 1.214 127 I CB 1.590 39.712 38.000 0.204 0.000 1.365 127 I HN 0.876 nan 8.210 nan 0.000 0.469 128 S N 4.828 120.887 115.700 0.599 0.000 2.584 128 S HA 0.332 4.803 4.470 0.000 0.000 0.270 128 S C -0.265 174.394 174.600 0.100 0.000 1.346 128 S CA -0.322 58.049 58.200 0.286 0.000 1.018 128 S CB 1.396 64.756 63.200 0.268 0.000 0.899 128 S HN 0.706 nan 8.310 nan 0.000 0.542 129 E N 0.277 120.365 120.200 -0.188 0.000 2.308 129 E HA 0.531 4.881 4.350 0.000 0.000 0.275 129 E C -0.876 175.276 176.600 -0.746 0.000 0.890 129 E CA -1.043 55.161 56.400 -0.327 0.000 0.754 129 E CB 1.768 31.363 29.700 -0.176 0.000 1.207 129 E HN 0.978 nan 8.360 nan 0.000 0.426 130 A N 3.346 125.614 122.820 -0.921 0.000 2.513 130 A HA 0.134 4.454 4.320 0.000 0.000 0.274 130 A C 0.553 177.914 177.584 -0.372 0.000 1.115 130 A CA 0.559 52.089 52.037 -0.846 0.000 0.792 130 A CB -0.198 18.574 19.000 -0.380 0.000 1.053 130 A HN 0.539 nan 8.150 nan 0.000 0.515 131 S N 2.435 117.973 115.700 -0.271 0.000 2.563 131 S HA 0.136 4.606 4.470 0.000 0.000 0.269 131 S C 1.392 175.928 174.600 -0.107 0.000 1.364 131 S CA 0.438 58.543 58.200 -0.160 0.000 1.010 131 S CB 0.717 63.850 63.200 -0.111 0.000 0.877 131 S HN 0.793 nan 8.310 nan 0.000 0.549 132 S N 0.827 116.476 115.700 -0.085 0.000 2.731 132 S HA 0.247 4.717 4.470 0.000 0.000 0.244 132 S C 1.282 175.853 174.600 -0.049 0.000 1.084 132 S CA -0.178 57.985 58.200 -0.061 0.000 0.877 132 S CB -0.059 63.107 63.200 -0.058 0.000 0.798 132 S HN 0.727 nan 8.310 nan 0.000 0.496 133 K N 1.573 121.941 120.400 -0.053 0.000 2.555 133 K HA 0.106 4.426 4.320 0.000 0.000 0.193 133 K C -0.260 176.315 176.600 -0.041 0.000 1.032 133 K CA 0.336 56.596 56.287 -0.045 0.000 1.004 133 K CB -0.204 32.266 32.500 -0.050 0.000 0.804 133 K HN 0.156 nan 8.250 nan 0.000 0.496 134 T N 1.963 116.493 114.554 -0.040 0.000 3.151 134 T HA -0.195 4.155 4.350 0.000 0.000 0.438 134 T C -0.044 174.636 174.700 -0.034 0.000 0.772 134 T CA 1.148 63.231 62.100 -0.029 0.000 2.200 134 T CB -1.153 67.704 68.868 -0.018 0.000 1.653 134 T HN 0.434 nan 8.240 nan 0.000 0.581 135 T N -0.518 114.010 114.554 -0.044 0.000 2.950 135 T HA 0.536 4.887 4.350 0.000 0.000 0.288 135 T C 1.603 176.274 174.700 -0.048 0.000 1.035 135 T CA -0.171 61.901 62.100 -0.047 0.000 1.028 135 T CB 1.522 70.358 68.868 -0.054 0.000 1.109 135 T HN 0.180 nan 8.240 nan 0.000 0.514 136 S N 1.075 116.747 115.700 -0.046 0.000 2.359 136 S HA -0.033 4.438 4.470 0.000 0.000 0.224 136 S C 0.924 175.504 174.600 -0.033 0.000 1.035 136 S CA 0.698 58.869 58.200 -0.049 0.000 1.018 136 S CB -0.263 62.912 63.200 -0.041 0.000 0.876 136 S HN 0.627 nan 8.310 nan 0.000 0.448 137 V N 3.147 123.051 119.914 -0.015 0.000 2.572 137 V HA 0.120 4.240 4.120 0.000 0.000 0.291 137 V C 0.263 176.323 176.094 -0.057 0.000 1.039 137 V CA -0.078 62.232 62.300 0.017 0.000 1.055 137 V CB 0.375 32.198 31.823 0.000 0.000 0.969 137 V HN 0.299 nan 8.190 nan 0.000 0.482 138 L N 4.801 125.974 121.223 -0.083 0.000 2.436 138 L HA 0.299 4.639 4.340 0.000 0.000 0.265 138 L C 0.366 176.907 176.870 -0.547 0.000 1.168 138 L CA -0.322 54.319 54.840 -0.332 0.000 0.815 138 L CB 0.481 42.252 42.059 -0.480 0.000 1.109 138 L HN 0.569 nan 8.230 nan 0.000 0.462 139 Q N 1.369 120.775 119.800 -0.657 0.000 2.230 139 Q HA 0.337 4.677 4.340 0.000 0.000 0.253 139 Q C -1.489 174.040 176.000 -0.785 0.000 0.919 139 Q CA -0.142 55.343 55.803 -0.531 0.000 0.908 139 Q CB 1.850 30.403 28.738 -0.308 0.000 1.245 139 Q HN 0.429 nan 8.270 nan 0.000 0.437 140 W N 0.401 121.732 121.300 0.052 0.000 2.839 140 W HA 0.681 5.342 4.660 0.000 0.000 0.334 140 W C -0.581 175.955 176.519 0.028 0.000 1.064 140 W CA -0.828 56.560 57.345 0.073 0.000 1.236 140 W CB 1.617 31.172 29.460 0.158 0.000 1.405 140 W HN 0.614 nan 8.180 nan 0.000 0.478 141 A N 1.373 124.322 122.820 0.215 0.000 2.350 141 A HA 0.539 4.859 4.320 0.000 0.000 0.324 141 A C -0.034 177.563 177.584 0.023 0.000 1.118 141 A CA -0.763 51.320 52.037 0.077 0.000 0.783 141 A CB 1.075 20.079 19.000 0.005 0.000 1.236 141 A HN 0.764 nan 8.150 nan 0.000 0.457 142 E N 1.234 121.379 120.200 -0.092 0.000 2.379 142 E HA -0.019 4.331 4.350 0.000 0.000 0.209 142 E C 0.518 176.617 176.600 -0.836 0.000 1.284 142 E CA 0.119 56.311 56.400 -0.347 0.000 1.333 142 E CB -0.250 29.267 29.700 -0.305 0.000 1.307 142 E HN 0.616 nan 8.360 nan 0.000 0.441 143 K N -1.178 119.005 120.400 -0.363 0.000 2.526 143 K HA 0.609 4.929 4.320 0.000 0.000 0.256 143 K C 0.999 177.564 176.600 -0.059 0.000 1.035 143 K CA -0.371 55.752 56.287 -0.273 0.000 1.011 143 K CB 0.516 32.953 32.500 -0.105 0.000 1.343 143 K HN 0.010 nan 8.250 nan 0.000 0.510 144 G N 0.224 109.046 108.800 0.036 0.000 2.581 144 G HA2 -0.371 3.589 3.960 0.000 0.000 0.291 144 G HA3 -0.371 3.589 3.960 0.000 0.000 0.291 144 G C -0.611 174.452 174.900 0.271 0.000 1.277 144 G CA 0.723 45.917 45.100 0.156 0.000 0.959 144 G HN 0.708 nan 8.290 nan 0.000 0.554 145 Y N 2.268 122.712 120.300 0.241 0.000 2.830 145 Y HA 0.501 5.051 4.550 0.000 0.000 0.371 145 Y C 1.034 177.132 175.900 0.331 0.000 1.246 145 Y CA -0.481 57.771 58.100 0.254 0.000 1.890 145 Y CB -1.065 37.504 38.460 0.181 0.000 1.995 145 Y HN 0.610 nan 8.280 nan 0.000 0.430 146 Y N -1.202 119.216 120.300 0.197 0.000 2.344 146 Y HA 0.796 5.346 4.550 0.000 0.000 0.330 146 Y C -0.449 175.561 175.900 0.184 0.000 1.330 146 Y CA -1.888 56.322 58.100 0.183 0.000 1.479 146 Y CB 0.391 38.897 38.460 0.076 0.000 1.428 146 Y HN 0.052 nan 8.280 nan 0.000 0.544 147 T N 2.784 117.232 114.554 -0.176 0.000 3.172 147 T HA 0.424 4.774 4.350 0.000 0.000 0.320 147 T C -1.422 173.200 174.700 -0.130 0.000 1.085 147 T CA -0.415 61.527 62.100 -0.264 0.000 1.052 147 T CB 0.952 69.827 68.868 0.012 0.000 1.107 147 T HN 0.689 nan 8.240 nan 0.000 0.458 148 M N 3.464 122.960 119.600 -0.174 0.000 1.962 148 M HA 0.308 4.788 4.480 0.000 0.000 0.227 148 M C 1.274 177.558 176.300 -0.027 0.000 0.890 148 M CA -0.482 54.800 55.300 -0.029 0.000 0.843 148 M CB 0.520 33.160 32.600 0.067 0.000 1.894 148 M HN 0.633 nan 8.290 nan 0.000 0.359 149 S N 2.451 118.144 115.700 -0.011 0.000 2.409 149 S HA -0.195 4.275 4.470 0.000 0.000 0.237 149 S C 0.603 175.209 174.600 0.009 0.000 1.060 149 S CA 1.952 60.152 58.200 0.001 0.000 1.052 149 S CB -0.903 62.311 63.200 0.023 0.000 0.871 149 S HN 0.869 nan 8.310 nan 0.000 0.465 150 N N -0.095 118.616 118.700 0.019 0.000 3.439 150 N HA 0.077 4.817 4.740 0.000 0.000 0.285 150 N C -0.900 174.627 175.510 0.028 0.000 1.386 150 N CA -0.210 52.854 53.050 0.023 0.000 0.824 150 N CB -0.423 38.077 38.487 0.023 0.000 1.632 150 N HN 0.100 nan 8.380 nan 0.000 0.421 151 N N -0.162 118.554 118.700 0.027 0.000 2.601 151 N HA -0.001 4.739 4.740 0.000 0.000 0.201 151 N C -0.027 175.500 175.510 0.028 0.000 1.355 151 N CA 0.304 53.370 53.050 0.026 0.000 0.880 151 N CB -0.162 38.339 38.487 0.023 0.000 1.071 151 N HN 0.564 nan 8.380 nan 0.000 0.454 152 L N -0.154 121.090 121.223 0.035 0.000 2.766 152 L HA 0.224 4.564 4.340 0.000 0.000 0.242 152 L C -0.130 176.764 176.870 0.040 0.000 1.136 152 L CA -0.207 54.661 54.840 0.046 0.000 0.933 152 L CB 0.574 42.672 42.059 0.065 0.000 1.241 152 L HN 0.038 nan 8.230 nan 0.000 0.522 153 V N -2.689 117.238 119.914 0.022 0.000 2.577 153 V HA 0.559 4.680 4.120 0.000 0.000 0.294 153 V C -0.295 175.797 176.094 -0.003 0.000 1.052 153 V CA -0.506 61.789 62.300 -0.008 0.000 0.891 153 V CB 0.877 32.691 31.823 -0.015 0.000 1.017 153 V HN 0.151 nan 8.190 nan 0.000 0.436 154 T N 1.444 115.992 114.554 -0.009 0.000 2.940 154 T HA 0.746 5.096 4.350 0.000 0.000 0.288 154 T C -0.330 174.376 174.700 0.009 0.000 1.045 154 T CA -0.757 61.349 62.100 0.010 0.000 1.018 154 T CB 2.397 71.273 68.868 0.014 0.000 1.151 154 T HN 0.698 nan 8.240 nan 0.000 0.529 155 L N 1.950 123.194 121.223 0.033 0.000 2.589 155 L HA 0.278 4.618 4.340 0.000 0.000 0.244 155 L C 0.012 176.916 176.870 0.057 0.000 1.159 155 L CA -0.628 54.246 54.840 0.057 0.000 1.074 155 L CB 0.117 42.226 42.059 0.083 0.000 1.391 155 L HN 0.721 nan 8.230 nan 0.000 0.423 156 E N 2.886 123.111 120.200 0.042 0.000 2.694 156 E HA -0.209 4.141 4.350 0.000 0.000 0.250 156 E C 0.664 177.281 176.600 0.028 0.000 0.963 156 E CA 0.471 56.887 56.400 0.027 0.000 0.949 156 E CB 0.103 29.811 29.700 0.014 0.000 0.911 156 E HN 0.606 nan 8.360 nan 0.000 0.500 157 N N 1.944 120.653 118.700 0.015 0.000 2.708 157 N HA -0.284 4.456 4.740 0.000 0.000 0.251 157 N C 0.760 176.283 175.510 0.022 0.000 1.123 157 N CA 0.433 53.485 53.050 0.004 0.000 0.739 157 N CB -0.720 37.755 38.487 -0.020 0.000 1.113 157 N HN 0.830 nan 8.380 nan 0.000 0.561 158 G N -0.197 108.636 108.800 0.054 0.000 2.309 158 G HA2 -0.341 3.619 3.960 0.000 0.000 0.286 158 G HA3 -0.341 3.619 3.960 0.000 0.000 0.286 158 G C 0.673 175.650 174.900 0.127 0.000 1.002 158 G CA 1.250 46.404 45.100 0.090 0.000 0.786 158 G HN 0.653 nan 8.290 nan 0.000 0.511 159 K N -0.875 119.605 120.400 0.134 0.000 2.464 159 K HA 0.155 4.475 4.320 0.000 0.000 0.206 159 K C 0.970 177.753 176.600 0.305 0.000 1.186 159 K CA 0.722 57.100 56.287 0.151 0.000 0.990 159 K CB 0.573 33.068 32.500 -0.009 0.000 1.003 159 K HN 0.707 nan 8.250 nan 0.000 0.562 160 Q N 0.400 120.365 119.800 0.274 0.000 2.522 160 Q HA 0.338 4.678 4.340 0.000 0.000 0.285 160 Q C -1.508 174.615 176.000 0.205 0.000 0.982 160 Q CA -0.781 55.223 55.803 0.335 0.000 0.805 160 Q CB 1.206 30.074 28.738 0.218 0.000 1.457 160 Q HN -0.044 nan 8.270 nan 0.000 0.394 161 L N 1.498 122.811 121.223 0.149 0.000 2.289 161 L HA 0.579 4.919 4.340 0.000 0.000 0.285 161 L C -0.596 176.250 176.870 -0.041 0.000 1.049 161 L CA -0.457 54.351 54.840 -0.053 0.000 0.804 161 L CB 1.904 43.769 42.059 -0.323 0.000 1.195 161 L HN 0.725 nan 8.230 nan 0.000 0.428 162 T N 2.256 116.778 114.554 -0.053 0.000 2.847 162 T HA 0.388 4.738 4.350 0.000 0.000 0.291 162 T C -0.204 174.447 174.700 -0.082 0.000 0.998 162 T CA -0.578 61.490 62.100 -0.054 0.000 0.967 162 T CB 1.581 70.440 68.868 -0.014 0.000 0.954 162 T HN 0.349 nan 8.240 nan 0.000 0.441 163 V N 1.970 121.799 119.914 -0.141 0.000 2.686 163 V HA 0.529 4.649 4.120 0.000 0.000 0.295 163 V C 0.822 176.895 176.094 -0.035 0.000 1.057 163 V CA -0.445 61.774 62.300 -0.135 0.000 1.012 163 V CB 1.404 33.002 31.823 -0.374 0.000 1.006 163 V HN 0.777 nan 8.190 nan 0.000 0.477 164 K N 1.608 122.023 120.400 0.026 0.000 2.214 164 K HA 0.266 4.586 4.320 0.000 0.000 0.201 164 K C 0.716 177.359 176.600 0.072 0.000 1.049 164 K CA 0.283 56.594 56.287 0.041 0.000 0.978 164 K CB 0.230 32.752 32.500 0.037 0.000 0.842 164 K HN 0.615 nan 8.250 nan 0.000 0.474 165 R N 2.111 122.684 120.500 0.121 0.000 2.254 165 R HA 0.104 4.445 4.340 0.000 0.000 0.318 165 R C -0.045 176.376 176.300 0.202 0.000 1.031 165 R CA -0.333 55.844 56.100 0.130 0.000 0.905 165 R CB 0.985 31.347 30.300 0.103 0.000 1.050 165 R HN 0.087 nan 8.270 nan 0.000 0.456 166 Q N 1.863 121.748 119.800 0.142 0.000 2.361 166 Q HA 0.196 4.536 4.340 0.000 0.000 0.276 166 Q C -0.194 175.897 176.000 0.151 0.000 1.022 166 Q CA 0.794 56.695 55.803 0.163 0.000 0.898 166 Q CB 1.266 30.061 28.738 0.095 0.000 1.246 166 Q HN 0.910 nan 8.270 nan 0.000 0.410 167 G N 2.094 111.019 108.800 0.208 0.000 2.364 167 G HA2 0.270 4.231 3.960 0.000 0.000 0.286 167 G HA3 0.270 4.231 3.960 0.000 0.000 0.286 167 G C -2.180 172.761 174.900 0.070 0.000 1.241 167 G CA -0.711 44.407 45.100 0.031 0.000 0.887 167 G HN 0.493 nan 8.290 nan 0.000 0.484 168 L N 1.180 122.344 121.223 -0.099 0.000 2.318 168 L HA 0.756 5.097 4.340 0.000 0.000 0.277 168 L C -1.299 175.519 176.870 -0.087 0.000 1.008 168 L CA -1.226 53.618 54.840 0.005 0.000 0.846 168 L CB 0.302 42.353 42.059 -0.014 0.000 1.220 168 L HN 0.486 nan 8.230 nan 0.000 0.423 169 Y N 3.159 123.517 120.300 0.096 0.000 2.568 169 Y HA 0.437 4.987 4.550 0.000 0.000 0.327 169 Y C -0.808 175.193 175.900 0.170 0.000 1.163 169 Y CA -0.522 57.650 58.100 0.121 0.000 1.219 169 Y CB 1.323 39.842 38.460 0.099 0.000 1.308 169 Y HN 0.466 nan 8.280 nan 0.000 0.503 170 Y N 3.538 123.995 120.300 0.261 0.000 2.345 170 Y HA 0.558 5.108 4.550 0.000 0.000 0.331 170 Y C -0.899 175.178 175.900 0.294 0.000 0.959 170 Y CA -1.481 56.745 58.100 0.210 0.000 1.204 170 Y CB 0.547 39.093 38.460 0.143 0.000 1.135 170 Y HN 0.541 nan 8.280 nan 0.000 0.477 171 I N 7.565 128.024 120.570 -0.185 0.000 2.525 171 I HA 0.709 4.879 4.170 0.000 0.000 0.301 171 I C -1.795 174.188 176.117 -0.223 0.000 0.992 171 I CA -0.750 60.471 61.300 -0.132 0.000 1.162 171 I CB 1.465 39.450 38.000 -0.026 0.000 1.332 171 I HN 0.628 nan 8.210 nan 0.000 0.458 172 Y N 4.176 124.366 120.300 -0.182 0.000 2.655 172 Y HA 0.944 5.494 4.550 0.000 0.000 0.336 172 Y C -1.357 174.552 175.900 0.016 0.000 1.154 172 Y CA -0.932 57.094 58.100 -0.123 0.000 1.055 172 Y CB 1.043 39.482 38.460 -0.035 0.000 1.295 172 Y HN 0.910 nan 8.280 nan 0.000 0.465 173 A N 1.740 124.570 122.820 0.016 0.000 2.573 173 A HA 0.546 4.866 4.320 0.000 0.000 0.299 173 A C -2.058 175.509 177.584 -0.027 0.000 1.060 173 A CA -0.646 51.397 52.037 0.010 0.000 0.736 173 A CB 1.738 20.704 19.000 -0.057 0.000 1.280 173 A HN 0.985 nan 8.150 nan 0.000 0.401 174 Q N 1.454 121.326 119.800 0.121 0.000 2.333 174 Q HA 0.723 5.063 4.340 0.000 0.000 0.267 174 Q C -1.887 174.277 176.000 0.272 0.000 1.012 174 Q CA -0.627 55.289 55.803 0.188 0.000 0.824 174 Q CB 2.092 31.011 28.738 0.301 0.000 1.290 174 Q HN 0.706 nan 8.270 nan 0.000 0.449 175 V N 3.382 123.454 119.914 0.263 0.000 2.483 175 V HA 0.403 4.523 4.120 0.000 0.000 0.297 175 V C -0.620 175.612 176.094 0.231 0.000 1.027 175 V CA -0.569 61.901 62.300 0.284 0.000 0.855 175 V CB 1.983 33.998 31.823 0.320 0.000 0.995 175 V HN 0.872 nan 8.190 nan 0.000 0.424 176 T N 6.715 121.363 114.554 0.157 0.000 2.758 176 T HA 0.713 5.063 4.350 0.000 0.000 0.285 176 T C -0.479 174.140 174.700 -0.136 0.000 0.981 176 T CA -0.134 61.958 62.100 -0.014 0.000 0.965 176 T CB 0.503 69.394 68.868 0.038 0.000 0.927 176 T HN 0.539 nan 8.240 nan 0.000 0.448 177 F N 0.707 120.418 119.950 -0.397 0.000 2.814 177 F HA 0.900 5.428 4.527 0.000 0.000 0.353 177 F C -0.675 174.923 175.800 -0.337 0.000 1.177 177 F CA -1.931 55.801 58.000 -0.447 0.000 1.036 177 F CB 0.727 39.191 39.000 -0.894 0.000 1.455 177 F HN 0.725 nan 8.300 nan 0.000 0.520 178 c N -0.088 118.422 118.600 -0.151 0.000 3.254 178 c HA 0.829 5.399 4.570 0.000 0.000 0.405 178 c C -0.882 173.256 174.090 0.080 0.000 1.027 178 c CA -0.152 56.065 56.329 -0.186 0.000 1.192 178 c CB 0.742 43.100 42.510 -0.253 0.000 1.567 178 c HN 1.465 nan 8.230 nan 0.000 0.582 189 F N 2.439 122.182 119.950 -0.345 0.000 2.593 189 F HA 0.156 4.683 4.527 0.000 0.000 0.393 189 F C 0.016 175.602 175.800 -0.357 0.000 1.037 189 F CA 0.729 58.444 58.000 -0.474 0.000 1.195 189 F CB 0.319 38.640 39.000 -1.131 0.000 1.034 189 F HN 0.116 nan 8.300 nan 0.000 0.552 190 I N 6.726 126.966 120.570 -0.550 0.000 2.439 190 I HA 0.345 4.515 4.170 0.000 0.000 0.285 190 I C -0.465 175.477 176.117 -0.291 0.000 1.021 190 I CA -0.812 60.333 61.300 -0.259 0.000 1.091 190 I CB 1.529 39.420 38.000 -0.182 0.000 1.242 190 I HN 0.673 nan 8.210 nan 0.000 0.439 191 A N 5.147 127.942 122.820 -0.041 0.000 2.269 191 A HA 0.723 5.044 4.320 0.000 0.000 0.302 191 A C -0.102 177.459 177.584 -0.038 0.000 1.266 191 A CA -0.198 51.839 52.037 0.001 0.000 0.894 191 A CB 0.407 19.512 19.000 0.175 0.000 1.147 191 A HN 0.642 nan 8.150 nan 0.000 0.537 192 S N 1.029 116.675 115.700 -0.090 0.000 2.681 192 S HA 0.590 5.061 4.470 0.000 0.000 0.299 192 S C -0.399 174.103 174.600 -0.164 0.000 1.113 192 S CA -0.455 57.676 58.200 -0.114 0.000 1.013 192 S CB 1.457 64.580 63.200 -0.128 0.000 1.076 192 S HN 0.798 nan 8.310 nan 0.000 0.534 193 L N 1.757 122.853 121.223 -0.212 0.000 2.892 193 L HA 0.460 4.800 4.340 0.000 0.000 0.251 193 L C -0.563 176.041 176.870 -0.442 0.000 1.339 193 L CA -0.364 54.294 54.840 -0.304 0.000 0.900 193 L CB -0.513 41.407 42.059 -0.233 0.000 1.246 193 L HN 0.710 nan 8.230 nan 0.000 0.524 194 C N 1.541 120.509 119.300 -0.552 0.000 2.597 194 C HA 0.239 4.700 4.460 0.000 0.000 0.412 194 C C 0.465 174.927 174.990 -0.880 0.000 1.348 194 C CA -0.116 58.528 59.018 -0.623 0.000 1.769 194 C CB -0.424 27.016 27.740 -0.500 0.000 2.641 194 C HN 0.651 nan 8.230 nan 0.000 0.612 195 L N 4.593 125.535 121.223 -0.469 0.000 2.341 195 L HA 0.688 5.028 4.340 0.000 0.000 0.278 195 L C -0.542 176.310 176.870 -0.030 0.000 1.005 195 L CA -0.290 54.386 54.840 -0.272 0.000 0.818 195 L CB 1.130 43.056 42.059 -0.221 0.000 1.259 195 L HN 0.554 nan 8.230 nan 0.000 0.418 196 K N 3.205 123.700 120.400 0.157 0.000 2.425 196 K HA 0.595 4.916 4.320 0.000 0.000 0.259 196 K C -0.961 175.696 176.600 0.095 0.000 0.978 196 K CA -0.186 56.217 56.287 0.193 0.000 0.883 196 K CB 1.209 33.908 32.500 0.332 0.000 1.110 196 K HN 0.713 nan 8.250 nan 0.000 0.436 197 S N 4.550 120.277 115.700 0.046 0.000 2.651 197 S HA 0.659 5.130 4.470 0.000 0.000 0.291 197 S C -2.501 172.098 174.600 -0.001 0.000 1.141 197 S CA -1.676 56.535 58.200 0.017 0.000 1.027 197 S CB 0.713 63.917 63.200 0.007 0.000 1.043 197 S HN 0.589 nan 8.310 nan 0.000 0.530 198 P HA 0.250 nan 4.420 nan 0.000 0.270 198 P C 0.593 177.863 177.300 -0.049 0.000 1.242 198 P CA 0.663 63.749 63.100 -0.024 0.000 0.768 198 P CB 0.277 31.968 31.700 -0.014 0.000 0.820 199 G N 3.373 112.124 108.800 -0.082 0.000 2.141 199 G HA2 -0.218 3.742 3.960 0.000 0.000 0.242 199 G HA3 -0.218 3.742 3.960 0.000 0.000 0.242 199 G C -0.024 174.757 174.900 -0.199 0.000 0.982 199 G CA -0.426 44.597 45.100 -0.128 0.000 0.662 199 G HN 0.632 nan 8.290 nan 0.000 0.527 200 R N -0.891 119.495 120.500 -0.190 0.000 2.621 200 R HA 0.568 4.908 4.340 0.000 0.000 0.284 200 R C -0.440 175.757 176.300 -0.173 0.000 0.998 200 R CA -1.037 54.934 56.100 -0.216 0.000 0.895 200 R CB 1.112 31.367 30.300 -0.074 0.000 1.195 200 R HN 0.021 nan 8.270 nan 0.000 0.450 201 F N 2.160 122.120 119.950 0.017 0.000 2.602 201 F HA -0.029 4.499 4.527 0.000 0.000 0.367 201 F C 1.383 177.198 175.800 0.025 0.000 1.126 201 F CA -0.177 57.836 58.000 0.020 0.000 1.321 201 F CB 0.306 39.314 39.000 0.013 0.000 1.094 201 F HN 0.501 nan 8.300 nan 0.000 0.594 202 E N 3.400 123.739 120.200 0.232 0.000 2.418 202 E HA 0.341 4.691 4.350 0.000 0.000 0.261 202 E C 0.110 176.772 176.600 0.104 0.000 1.070 202 E CA -0.632 55.863 56.400 0.158 0.000 0.931 202 E CB 0.932 30.772 29.700 0.232 0.000 0.954 202 E HN 0.722 nan 8.360 nan 0.000 0.439 203 R N 2.098 122.608 120.500 0.016 0.000 2.893 203 R HA 0.595 4.936 4.340 0.000 0.000 0.108 203 R C -0.281 175.959 176.300 -0.101 0.000 0.889 203 R CA -0.900 55.187 56.100 -0.022 0.000 0.627 203 R CB 0.499 30.793 30.300 -0.011 0.000 0.778 203 R HN 0.525 nan 8.270 nan 0.000 0.360 204 I N 1.697 122.196 120.570 -0.118 0.000 2.529 204 I HA 0.190 4.360 4.170 0.000 0.000 0.284 204 I C 0.644 176.647 176.117 -0.190 0.000 1.088 204 I CA -0.432 60.774 61.300 -0.157 0.000 1.062 204 I CB 2.418 40.360 38.000 -0.097 0.000 1.218 204 I HN 0.496 nan 8.210 nan 0.000 0.442 205 L N 5.133 126.166 121.223 -0.317 0.000 2.071 205 L HA 0.169 4.510 4.340 0.000 0.000 0.201 205 L C -0.042 176.702 176.870 -0.210 0.000 1.076 205 L CA 1.175 55.723 54.840 -0.487 0.000 0.755 205 L CB 0.171 41.624 42.059 -1.011 0.000 0.915 205 L HN 0.402 nan 8.230 nan 0.000 0.445 206 L N -1.515 119.612 121.223 -0.161 0.000 2.403 206 L HA 0.527 4.867 4.340 0.000 0.000 0.253 206 L C -0.854 175.988 176.870 -0.048 0.000 1.045 206 L CA -0.562 54.265 54.840 -0.022 0.000 0.845 206 L CB 1.961 44.054 42.059 0.055 0.000 1.447 206 L HN 0.047 nan 8.230 nan 0.000 0.411 207 R N 0.145 120.641 120.500 -0.006 0.000 2.536 207 R HA 0.816 5.156 4.340 0.000 0.000 0.269 207 R C -1.468 174.847 176.300 0.024 0.000 1.113 207 R CA -0.715 55.376 56.100 -0.014 0.000 0.948 207 R CB 2.194 32.475 30.300 -0.031 0.000 1.237 207 R HN 0.739 nan 8.270 nan 0.000 0.441 208 A N 1.747 124.590 122.820 0.040 0.000 2.343 208 A HA 0.882 5.202 4.320 0.000 0.000 0.316 208 A C -0.790 176.839 177.584 0.076 0.000 1.104 208 A CA -0.487 51.595 52.037 0.075 0.000 0.768 208 A CB 1.607 20.675 19.000 0.113 0.000 1.213 208 A HN 0.759 nan 8.150 nan 0.000 0.456 209 A N 2.027 124.890 122.820 0.071 0.000 2.263 209 A HA 0.942 5.262 4.320 0.000 0.000 0.318 209 A C -0.007 177.638 177.584 0.102 0.000 1.111 209 A CA -0.711 51.364 52.037 0.063 0.000 0.901 209 A CB 1.086 20.104 19.000 0.030 0.000 1.280 209 A HN 0.948 nan 8.150 nan 0.000 0.503 210 N N -2.046 116.705 118.700 0.086 0.000 4.046 210 N HA 0.291 5.032 4.740 0.000 0.000 0.217 210 N C -1.118 174.416 175.510 0.040 0.000 1.317 210 N CA 0.411 53.532 53.050 0.119 0.000 0.871 210 N CB 1.544 40.194 38.487 0.271 0.000 1.461 210 N HN 0.990 nan 8.380 nan 0.000 0.489 211 T N -1.579 112.999 114.554 0.040 0.000 2.937 211 T HA 0.517 4.868 4.350 0.000 0.000 0.283 211 T C -0.564 174.089 174.700 -0.078 0.000 1.012 211 T CA -0.464 61.598 62.100 -0.064 0.000 0.997 211 T CB 1.151 70.030 68.868 0.019 0.000 1.136 211 T HN 0.381 nan 8.240 nan 0.000 0.551 212 H N 1.581 120.752 119.070 0.168 0.000 2.641 212 H HA 0.407 4.963 4.556 0.000 0.000 0.295 212 H C 0.000 175.371 175.328 0.071 0.000 1.070 212 H CA -0.497 55.639 56.048 0.146 0.000 1.257 212 H CB 0.673 30.514 29.762 0.132 0.000 1.393 212 H HN 0.740 nan 8.280 nan 0.000 0.464 213 S N 2.229 118.002 115.700 0.122 0.000 2.592 213 S HA 0.106 4.576 4.470 0.000 0.000 0.305 213 S C 0.468 175.096 174.600 0.048 0.000 1.118 213 S CA -1.024 57.213 58.200 0.062 0.000 1.075 213 S CB -0.095 63.113 63.200 0.014 0.000 1.107 213 S HN 0.552 nan 8.310 nan 0.000 0.503 214 S N 2.999 118.733 115.700 0.057 0.000 2.752 214 S HA 0.387 4.858 4.470 0.000 0.000 0.329 214 S C 0.837 175.446 174.600 0.015 0.000 1.204 214 S CA -0.270 57.950 58.200 0.034 0.000 1.252 214 S CB -0.014 63.203 63.200 0.029 0.000 1.053 214 S HN 1.017 nan 8.310 nan 0.000 0.533 215 A N 4.564 127.386 122.820 0.003 0.000 3.469 215 A HA 0.612 4.933 4.320 0.000 0.000 0.198 215 A C 1.416 178.997 177.584 -0.006 0.000 2.008 215 A CA -0.150 51.883 52.037 -0.006 0.000 1.746 215 A CB -0.263 18.725 19.000 -0.019 0.000 1.237 215 A HN 0.629 nan 8.150 nan 0.000 0.358 216 K N -0.354 120.040 120.400 -0.011 0.000 2.290 216 K HA 0.254 4.574 4.320 0.000 0.000 0.225 216 K C -0.795 175.799 176.600 -0.011 0.000 1.060 216 K CA 0.947 57.229 56.287 -0.009 0.000 0.903 216 K CB -1.467 31.027 32.500 -0.009 0.000 1.158 216 K HN 0.414 nan 8.250 nan 0.000 0.460 217 P HA 0.084 nan 4.420 nan 0.000 0.215 217 P C 1.110 178.400 177.300 -0.017 0.000 1.157 217 P CA 0.729 63.819 63.100 -0.016 0.000 0.869 217 P CB 0.324 32.012 31.700 -0.020 0.000 0.781 218 c N -4.926 113.658 118.600 -0.027 0.000 3.623 218 c HA 0.665 5.236 4.570 0.000 0.000 0.534 218 c C 0.993 175.059 174.090 -0.041 0.000 1.188 218 c CA 0.408 56.722 56.329 -0.025 0.000 2.519 218 c CB -0.046 42.444 42.510 -0.034 0.000 3.439 218 c HN 0.491 nan 8.230 nan 0.000 0.447 219 G N 2.902 111.657 108.800 -0.075 0.000 2.788 219 G HA2 -0.041 3.919 3.960 0.000 0.000 0.249 219 G HA3 -0.041 3.919 3.960 0.000 0.000 0.249 219 G C -0.522 174.266 174.900 -0.187 0.000 1.008 219 G CA 0.269 45.309 45.100 -0.099 0.000 1.220 219 G HN 0.993 nan 8.290 nan 0.000 0.506 220 Q N -0.188 119.470 119.800 -0.237 0.000 2.624 220 Q HA 0.402 4.742 4.340 0.000 0.000 0.256 220 Q C 0.463 176.198 176.000 -0.441 0.000 1.119 220 Q CA 0.705 56.282 55.803 -0.376 0.000 0.995 220 Q CB 0.442 28.967 28.738 -0.354 0.000 1.318 220 Q HN 0.738 nan 8.270 nan 0.000 0.534 221 Q N -0.524 118.890 119.800 -0.642 0.000 2.468 221 Q HA 0.305 4.645 4.340 0.000 0.000 0.263 221 Q C -1.929 173.777 176.000 -0.491 0.000 0.979 221 Q CA -0.122 55.317 55.803 -0.607 0.000 0.932 221 Q CB 2.138 30.328 28.738 -0.913 0.000 1.462 221 Q HN 0.564 nan 8.270 nan 0.000 0.403 222 S N 2.733 118.340 115.700 -0.155 0.000 2.537 222 S HA 0.756 5.227 4.470 0.000 0.000 0.301 222 S C -0.745 173.924 174.600 0.116 0.000 1.092 222 S CA -0.562 57.652 58.200 0.024 0.000 1.048 222 S CB 0.843 64.110 63.200 0.113 0.000 1.053 222 S HN 0.513 nan 8.310 nan 0.000 0.501 223 I N 1.819 122.509 120.570 0.200 0.000 2.582 223 I HA 0.354 4.525 4.170 0.000 0.000 0.292 223 I C -0.876 175.396 176.117 0.259 0.000 1.066 223 I CA -0.551 60.889 61.300 0.233 0.000 1.053 223 I CB 2.140 40.301 38.000 0.270 0.000 1.241 223 I HN 0.667 nan 8.210 nan 0.000 0.421 224 H N 5.617 124.783 119.070 0.159 0.000 2.538 224 H HA 0.735 5.291 4.556 0.000 0.000 0.353 224 H C -1.677 173.750 175.328 0.165 0.000 1.109 224 H CA -0.454 55.697 56.048 0.172 0.000 1.192 224 H CB 1.467 31.321 29.762 0.152 0.000 1.555 224 H HN 0.330 nan 8.280 nan 0.000 0.518 225 L N 3.622 124.800 121.223 -0.076 0.000 2.370 225 L HA 0.776 5.116 4.340 0.000 0.000 0.266 225 L C -0.071 176.838 176.870 0.065 0.000 1.002 225 L CA -0.231 54.647 54.840 0.063 0.000 0.818 225 L CB 2.255 44.331 42.059 0.028 0.000 1.325 225 L HN 0.882 nan 8.230 nan 0.000 0.418 226 G N 0.153 109.059 108.800 0.177 0.000 2.716 226 G HA2 0.647 4.607 3.960 0.000 0.000 0.299 226 G HA3 0.647 4.607 3.960 0.000 0.000 0.299 226 G C -1.281 173.670 174.900 0.085 0.000 1.450 226 G CA 0.015 45.174 45.100 0.098 0.000 0.968 226 G HN 0.853 nan 8.290 nan 0.000 0.566 227 G N -1.091 107.618 108.800 -0.152 0.000 2.576 227 G HA2 0.629 4.589 3.960 0.000 0.000 0.290 227 G HA3 0.629 4.589 3.960 0.000 0.000 0.290 227 G C -1.650 173.010 174.900 -0.400 0.000 1.442 227 G CA -0.470 44.545 45.100 -0.143 0.000 0.792 227 G HN 1.167 nan 8.290 nan 0.000 0.491 228 V N 0.948 120.529 119.914 -0.555 0.000 2.350 228 V HA 0.642 4.762 4.120 0.000 0.000 0.276 228 V C -0.867 174.783 176.094 -0.741 0.000 1.028 228 V CA -0.231 61.859 62.300 -0.351 0.000 0.860 228 V CB 0.056 31.813 31.823 -0.110 0.000 0.990 228 V HN 0.474 nan 8.190 nan 0.000 0.453 229 F N 1.747 121.756 119.950 0.099 0.000 2.577 229 F HA 0.474 5.002 4.527 0.000 0.000 0.318 229 F C 0.337 176.209 175.800 0.120 0.000 1.065 229 F CA -0.952 57.097 58.000 0.082 0.000 0.929 229 F CB 1.618 40.644 39.000 0.043 0.000 1.237 229 F HN 0.312 nan 8.300 nan 0.000 0.468 230 E N 3.525 123.895 120.200 0.284 0.000 2.052 230 E HA 0.311 4.661 4.350 0.000 0.000 0.283 230 E C -1.450 175.273 176.600 0.205 0.000 1.071 230 E CA -0.097 56.429 56.400 0.210 0.000 0.851 230 E CB 0.471 30.254 29.700 0.139 0.000 1.066 230 E HN 0.606 nan 8.360 nan 0.000 0.396 231 L N 5.049 126.423 121.223 0.253 0.000 2.307 231 L HA 0.246 4.586 4.340 0.000 0.000 0.284 231 L C 0.499 177.461 176.870 0.154 0.000 1.023 231 L CA -0.902 54.032 54.840 0.156 0.000 0.810 231 L CB 1.547 43.624 42.059 0.030 0.000 1.231 231 L HN 0.462 nan 8.230 nan 0.000 0.423 232 Q N 2.679 122.530 119.800 0.084 0.000 2.205 232 Q HA 0.534 4.874 4.340 0.000 0.000 0.249 232 Q C -2.728 173.303 176.000 0.052 0.000 0.948 232 Q CA -2.696 53.150 55.803 0.073 0.000 0.895 232 Q CB 0.441 29.207 28.738 0.048 0.000 1.249 232 Q HN 0.232 nan 8.270 nan 0.000 0.458 233 P HA 0.031 nan 4.420 nan 0.000 0.265 233 P C 0.578 177.888 177.300 0.016 0.000 1.187 233 P CA 1.794 64.916 63.100 0.037 0.000 0.766 233 P CB 0.111 31.833 31.700 0.038 0.000 0.820 234 G N 1.292 110.096 108.800 0.006 0.000 2.184 234 G HA2 -0.197 3.763 3.960 0.000 0.000 0.264 234 G HA3 -0.197 3.763 3.960 0.000 0.000 0.264 234 G C 0.421 175.319 174.900 -0.003 0.000 0.975 234 G CA 0.023 45.123 45.100 0.000 0.000 0.642 234 G HN 0.860 nan 8.290 nan 0.000 0.536 235 A N -0.127 122.686 122.820 -0.011 0.000 2.388 235 A HA 0.766 5.086 4.320 0.000 0.000 0.257 235 A C 0.571 178.145 177.584 -0.017 0.000 1.095 235 A CA 0.905 52.936 52.037 -0.010 0.000 0.791 235 A CB 0.703 19.691 19.000 -0.020 0.000 1.029 235 A HN 1.128 nan 8.150 nan 0.000 0.489 236 S N -0.096 115.626 115.700 0.037 0.000 2.542 236 S HA 0.676 5.146 4.470 0.000 0.000 0.293 236 S C -0.304 174.396 174.600 0.166 0.000 1.089 236 S CA -0.455 57.797 58.200 0.086 0.000 0.961 236 S CB 1.634 64.909 63.200 0.124 0.000 1.062 236 S HN 1.446 nan 8.310 nan 0.000 0.483 237 V N 0.290 120.315 119.914 0.186 0.000 2.769 237 V HA 1.015 5.136 4.120 0.000 0.000 0.312 237 V C -1.115 175.279 176.094 0.501 0.000 1.061 237 V CA -1.045 61.370 62.300 0.191 0.000 0.931 237 V CB 0.986 32.848 31.823 0.065 0.000 1.010 237 V HN 0.911 nan 8.190 nan 0.000 0.433 238 F N 0.842 120.870 119.950 0.130 0.000 2.678 238 F HA 0.847 5.374 4.527 0.000 0.000 0.308 238 F C -1.151 174.541 175.800 -0.180 0.000 1.118 238 F CA -1.371 56.638 58.000 0.016 0.000 0.959 238 F CB 1.106 40.154 39.000 0.080 0.000 1.305 238 F HN 0.414 nan 8.300 nan 0.000 0.443 239 V N 2.606 122.405 119.914 -0.191 0.000 2.465 239 V HA 0.434 4.554 4.120 0.000 0.000 0.279 239 V C -0.705 175.417 176.094 0.047 0.000 1.045 239 V CA -0.349 61.855 62.300 -0.159 0.000 0.938 239 V CB 1.276 33.038 31.823 -0.102 0.000 0.986 239 V HN 0.775 nan 8.190 nan 0.000 0.467 240 N N 4.013 122.704 118.700 -0.015 0.000 2.504 240 N HA 0.483 5.223 4.740 0.000 0.000 0.280 240 N C -0.802 174.660 175.510 -0.080 0.000 1.052 240 N CA -0.381 52.677 53.050 0.012 0.000 0.887 240 N CB 1.962 40.483 38.487 0.056 0.000 1.323 240 N HN 0.527 nan 8.380 nan 0.000 0.509 241 V N 1.192 121.037 119.914 -0.114 0.000 3.096 241 V HA 0.622 4.742 4.120 0.000 0.000 0.319 241 V C 1.520 177.401 176.094 -0.355 0.000 1.082 241 V CA -0.067 62.062 62.300 -0.284 0.000 1.022 241 V CB 0.816 32.482 31.823 -0.261 0.000 1.103 241 V HN 0.686 nan 8.190 nan 0.000 0.455 242 T N -2.797 111.390 114.554 -0.613 0.000 2.978 242 T HA 0.089 4.439 4.350 0.000 0.000 0.262 242 T C 0.439 174.936 174.700 -0.337 0.000 1.063 242 T CA 1.026 62.860 62.100 -0.442 0.000 1.140 242 T CB -0.218 68.372 68.868 -0.462 0.000 0.886 242 T HN 0.756 nan 8.240 nan 0.000 0.470 243 D N 2.591 122.744 120.400 -0.411 0.000 2.502 243 D HA 0.226 4.866 4.640 0.000 0.000 0.301 243 D C -1.863 174.459 176.300 0.037 0.000 1.202 243 D CA -1.490 52.456 54.000 -0.091 0.000 0.878 243 D CB 1.648 42.504 40.800 0.093 0.000 1.062 243 D HN 0.267 nan 8.370 nan 0.000 0.499 244 P HA -0.161 nan 4.420 nan 0.000 0.222 244 P C 1.191 178.539 177.300 0.081 0.000 1.142 244 P CA 0.877 64.001 63.100 0.041 0.000 0.788 244 P CB 0.169 31.864 31.700 -0.007 0.000 0.767 245 S N -2.080 113.663 115.700 0.072 0.000 2.701 245 S HA 0.065 4.535 4.470 0.000 0.000 0.220 245 S C 1.610 176.264 174.600 0.090 0.000 0.954 245 S CA 0.034 58.277 58.200 0.072 0.000 0.936 245 S CB -0.496 62.730 63.200 0.044 0.000 0.777 245 S HN 0.253 nan 8.310 nan 0.000 0.518 246 Q N 0.012 119.897 119.800 0.141 0.000 2.369 246 Q HA 0.297 4.637 4.340 0.000 0.000 0.254 246 Q C 0.365 176.412 176.000 0.079 0.000 0.858 246 Q CA 0.002 55.896 55.803 0.152 0.000 0.961 246 Q CB 0.618 29.535 28.738 0.298 0.000 1.119 246 Q HN 0.475 nan 8.270 nan 0.000 0.538 247 V N 2.641 122.606 119.914 0.084 0.000 2.539 247 V HA -0.037 4.084 4.120 0.000 0.000 0.300 247 V C -0.275 175.577 176.094 -0.403 0.000 1.019 247 V CA 0.388 62.640 62.300 -0.081 0.000 1.160 247 V CB 0.672 32.461 31.823 -0.057 0.000 0.901 247 V HN 0.143 nan 8.190 nan 0.000 0.481 248 S N 7.321 122.810 115.700 -0.351 0.000 2.528 248 S HA 0.368 4.838 4.470 0.000 0.000 0.277 248 S C 0.440 174.810 174.600 -0.383 0.000 1.297 248 S CA -0.435 57.531 58.200 -0.390 0.000 1.052 248 S CB 0.418 63.330 63.200 -0.481 0.000 0.917 248 S HN 0.910 nan 8.310 nan 0.000 0.492 249 H N 1.306 120.388 119.070 0.021 0.000 2.505 249 H HA 0.213 4.769 4.556 0.000 0.000 0.286 249 H C 1.326 176.757 175.328 0.171 0.000 1.072 249 H CA -0.180 55.925 56.048 0.094 0.000 1.141 249 H CB -0.226 29.562 29.762 0.043 0.000 1.550 249 H HN 0.702 nan 8.280 nan 0.000 0.547 250 G N 1.100 110.074 108.800 0.291 0.000 2.432 250 G HA2 -0.030 3.930 3.960 0.000 0.000 0.239 250 G HA3 -0.030 3.930 3.960 0.000 0.000 0.239 250 G C 0.165 175.339 174.900 0.457 0.000 1.291 250 G CA -0.211 45.140 45.100 0.418 0.000 0.863 250 G HN 0.124 nan 8.290 nan 0.000 0.560 251 T N 1.337 116.051 114.554 0.266 0.000 2.596 251 T HA 0.281 4.631 4.350 0.000 0.000 0.252 251 T C 1.632 176.373 174.700 0.067 0.000 1.033 251 T CA 1.899 64.098 62.100 0.166 0.000 1.215 251 T CB -0.173 68.762 68.868 0.112 0.000 1.011 251 T HN 1.877 nan 8.240 nan 0.000 0.498 252 G N 2.674 111.545 108.800 0.117 0.000 2.143 252 G HA2 -0.281 3.679 3.960 0.000 0.000 0.249 252 G HA3 -0.281 3.679 3.960 0.000 0.000 0.249 252 G C 0.600 175.502 174.900 0.003 0.000 0.981 252 G CA 0.066 45.195 45.100 0.049 0.000 0.665 252 G HN 0.654 nan 8.290 nan 0.000 0.528 253 F N 1.005 121.044 119.950 0.149 0.000 2.220 253 F HA 0.283 4.810 4.527 0.000 0.000 0.290 253 F C 1.699 177.602 175.800 0.172 0.000 1.080 253 F CA 1.773 59.847 58.000 0.123 0.000 1.318 253 F CB 0.391 39.431 39.000 0.067 0.000 1.063 253 F HN 0.085 nan 8.300 nan 0.000 0.498 254 T N 1.003 115.811 114.554 0.423 0.000 2.815 254 T HA 0.506 4.856 4.350 0.000 0.000 0.289 254 T C -0.392 174.640 174.700 0.553 0.000 1.000 254 T CA -0.627 61.737 62.100 0.439 0.000 0.958 254 T CB 1.269 70.360 68.868 0.371 0.000 0.944 254 T HN 0.073 nan 8.240 nan 0.000 0.442 255 S N 2.491 118.469 115.700 0.463 0.000 2.745 255 S HA 0.935 5.405 4.470 0.000 0.000 0.306 255 S C -1.368 173.205 174.600 -0.046 0.000 1.137 255 S CA -0.921 57.451 58.200 0.288 0.000 0.900 255 S CB 2.083 65.512 63.200 0.382 0.000 1.176 255 S HN 0.497 nan 8.310 nan 0.000 0.520 256 F N -0.524 119.053 119.950 -0.621 0.000 2.650 256 F HA 0.758 5.285 4.527 0.000 0.000 0.310 256 F C -0.290 175.043 175.800 -0.777 0.000 1.112 256 F CA 0.206 57.639 58.000 -0.945 0.000 0.986 256 F CB 1.358 39.212 39.000 -1.911 0.000 1.285 256 F HN 1.198 nan 8.300 nan 0.000 0.440 257 G N 3.313 111.350 108.800 -1.272 0.000 2.488 257 G HA2 0.685 4.645 3.960 0.000 0.000 0.301 257 G HA3 0.685 4.645 3.960 0.000 0.000 0.301 257 G C -2.494 171.794 174.900 -1.021 0.000 1.339 257 G CA -0.170 44.230 45.100 -1.167 0.000 0.803 257 G HN 1.368 nan 8.290 nan 0.000 0.482 258 L N -2.155 118.867 121.223 -0.336 0.000 2.892 258 L HA 0.991 5.332 4.340 0.000 0.000 0.269 258 L C -1.540 175.468 176.870 0.230 0.000 1.058 258 L CA -1.214 53.626 54.840 -0.000 0.000 0.923 258 L CB 1.676 43.649 42.059 -0.143 0.000 1.518 258 L HN 1.428 nan 8.230 nan 0.000 0.402 259 L N -2.088 119.337 121.223 0.337 0.000 2.591 259 L HA 0.676 5.016 4.340 0.000 0.000 0.257 259 L C -0.886 176.163 176.870 0.299 0.000 0.935 259 L CA -0.770 54.246 54.840 0.295 0.000 0.873 259 L CB 1.764 43.975 42.059 0.252 0.000 1.397 259 L HN 0.815 nan 8.230 nan 0.000 0.414 260 K N 2.131 122.617 120.400 0.144 0.000 2.258 260 K HA 0.624 4.944 4.320 0.000 0.000 0.284 260 K C -0.508 176.000 176.600 -0.155 0.000 1.051 260 K CA -0.614 55.528 56.287 -0.241 0.000 0.923 260 K CB 0.756 32.960 32.500 -0.493 0.000 1.046 260 K HN 0.668 nan 8.250 nan 0.000 0.474 261 L N 0.000 121.128 121.223 -0.159 0.000 2.949 261 L HA 0.000 4.340 4.340 0.000 0.000 0.249 261 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 261 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 261 L HN 0.000 nan 8.230 nan 0.000 0.502