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 2qmh_1_B DATA FIRST_RESID 132 DATA SEQUENCE QLAERRSMHG VLVDIYGLGV LITGDSGVGK SETALELVQR GHRLIADDRV DATA SEQUENCE DVYQQDEQTI VGAAPPILSH LLEIRGLGII DVMNLFGAGA VREDTTISLI DATA SEQUENCE VHLENWTPDK TFDRLGSGEQ TQLIFDVPVP KITVPFKVGR NLAIIIEVAA DATA SEQUENCE MNFRAKSMGY DATKTFEKNL NHLIEHNEET D 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 132 Q HA 0.000 nan 4.340 nan 0.000 0.214 132 Q C 0.000 175.863 176.000 -0.228 0.000 1.003 132 Q CA 0.000 55.672 55.803 -0.219 0.000 1.022 132 Q CB 0.000 28.685 28.738 -0.088 0.000 1.108 133 L N 1.681 122.755 121.223 -0.248 0.000 4.204 133 L HA -0.333 4.008 4.340 0.002 0.000 0.486 133 L C 0.498 177.249 176.870 -0.198 0.000 1.072 133 L CA 1.535 56.252 54.840 -0.204 0.000 0.798 133 L CB -1.030 40.956 42.059 -0.123 0.000 1.766 133 L HN 0.651 nan 8.230 nan 0.000 0.877 134 A N -0.590 122.061 122.820 -0.281 0.000 2.336 134 A HA 0.406 4.728 4.320 0.002 0.000 0.278 134 A C 0.605 178.068 177.584 -0.201 0.000 1.371 134 A CA -0.228 51.673 52.037 -0.226 0.000 0.842 134 A CB 0.266 19.133 19.000 -0.220 0.000 1.363 134 A HN 0.348 nan 8.150 nan 0.000 0.517 135 E N 0.153 120.227 120.200 -0.210 0.000 2.354 135 E HA 0.221 4.573 4.350 0.002 0.000 0.269 135 E C -0.763 175.824 176.600 -0.021 0.000 1.036 135 E CA -0.238 56.074 56.400 -0.146 0.000 0.876 135 E CB 0.415 29.989 29.700 -0.209 0.000 1.009 135 E HN 0.417 nan 8.360 nan 0.000 0.416 136 R N 4.102 124.694 120.500 0.154 0.000 2.409 136 R HA 0.300 4.641 4.340 0.002 0.000 0.313 136 R C 0.095 176.600 176.300 0.342 0.000 0.953 136 R CA -0.585 55.689 56.100 0.290 0.000 0.849 136 R CB 1.741 32.141 30.300 0.167 0.000 1.171 136 R HN 0.496 nan 8.270 nan 0.000 0.458 137 R N 0.784 121.546 120.500 0.437 0.000 2.541 137 R HA 0.322 4.663 4.340 0.002 0.000 0.263 137 R C -0.425 175.926 176.300 0.084 0.000 1.112 137 R CA -0.157 56.025 56.100 0.138 0.000 1.170 137 R CB 1.333 31.483 30.300 -0.250 0.000 1.167 137 R HN 0.528 nan 8.270 nan 0.000 0.582 138 S N 1.638 117.362 115.700 0.039 0.000 2.532 138 S HA 0.536 5.007 4.470 0.002 0.000 0.299 138 S C -0.834 173.810 174.600 0.073 0.000 1.105 138 S CA -0.813 57.425 58.200 0.063 0.000 1.018 138 S CB 0.972 64.218 63.200 0.078 0.000 1.021 138 S HN 0.509 nan 8.310 nan 0.000 0.483 139 M N 4.016 123.668 119.600 0.086 0.000 2.530 139 M HA 0.396 4.877 4.480 0.002 0.000 0.307 139 M C -0.886 175.540 176.300 0.209 0.000 1.161 139 M CA -0.586 54.782 55.300 0.114 0.000 0.903 139 M CB 2.234 34.845 32.600 0.018 0.000 1.711 139 M HN 0.690 nan 8.290 nan 0.000 0.451 140 H N 1.317 120.371 119.070 -0.025 0.000 2.911 140 H HA 0.542 5.099 4.556 0.002 0.000 0.273 140 H C 0.213 175.527 175.328 -0.024 0.000 1.157 140 H CA -0.484 55.552 56.048 -0.021 0.000 1.402 140 H CB 0.500 30.251 29.762 -0.018 0.000 1.463 140 H HN 0.926 nan 8.280 nan 0.000 0.475 141 G N 1.422 110.262 108.800 0.066 0.000 2.510 141 G HA2 0.297 4.259 3.960 0.002 0.000 0.277 141 G HA3 0.297 4.259 3.960 0.002 0.000 0.277 141 G C -1.599 173.294 174.900 -0.012 0.000 1.223 141 G CA -0.487 44.625 45.100 0.020 0.000 0.887 141 G HN 0.331 nan 8.290 nan 0.000 0.485 142 V N 1.247 121.145 119.914 -0.026 0.000 2.447 142 V HA 0.458 4.580 4.120 0.002 0.000 0.292 142 V C -0.266 175.803 176.094 -0.043 0.000 1.021 142 V CA -0.495 61.783 62.300 -0.037 0.000 0.850 142 V CB 1.459 33.254 31.823 -0.047 0.000 1.005 142 V HN 0.626 nan 8.190 nan 0.000 0.426 143 L N 6.841 128.042 121.223 -0.037 0.000 2.283 143 L HA 0.569 4.911 4.340 0.002 0.000 0.287 143 L C -0.214 176.628 176.870 -0.048 0.000 1.073 143 L CA -0.133 54.681 54.840 -0.043 0.000 0.822 143 L CB 1.266 43.306 42.059 -0.032 0.000 1.186 143 L HN 0.660 nan 8.230 nan 0.000 0.436 144 V N 0.951 120.825 119.914 -0.066 0.000 3.019 144 V HA 0.565 4.687 4.120 0.002 0.000 0.317 144 V C -0.662 175.386 176.094 -0.078 0.000 1.094 144 V CA -0.972 61.285 62.300 -0.073 0.000 1.000 144 V CB 2.103 33.867 31.823 -0.099 0.000 1.060 144 V HN 0.702 nan 8.190 nan 0.000 0.443 145 D N 2.493 122.855 120.400 -0.062 0.000 2.441 145 D HA 0.368 5.009 4.640 0.002 0.000 0.231 145 D C -0.539 175.707 176.300 -0.090 0.000 1.073 145 D CA -0.453 53.515 54.000 -0.053 0.000 0.850 145 D CB 0.820 41.613 40.800 -0.012 0.000 1.062 145 D HN 0.501 nan 8.370 nan 0.000 0.524 146 I N 4.522 124.979 120.570 -0.188 0.000 2.315 146 I HA 0.161 4.332 4.170 0.002 0.000 0.291 146 I C 0.252 176.286 176.117 -0.138 0.000 1.006 146 I CA -0.617 60.411 61.300 -0.454 0.000 1.265 146 I CB 0.064 37.714 38.000 -0.582 0.000 1.387 146 I HN 0.573 nan 8.210 nan 0.000 0.475 147 Y N 5.263 125.598 120.300 0.058 0.000 3.396 147 Y HA -0.285 4.266 4.550 0.002 0.000 0.214 147 Y C 1.602 177.531 175.900 0.048 0.000 1.203 147 Y CA 0.593 58.746 58.100 0.089 0.000 1.401 147 Y CB -1.517 36.977 38.460 0.057 0.000 1.409 147 Y HN 0.964 nan 8.280 nan 0.000 0.594 148 G N -1.089 107.800 108.800 0.149 0.000 2.268 148 G HA2 -0.312 3.649 3.960 0.002 0.000 0.240 148 G HA3 -0.312 3.649 3.960 0.002 0.000 0.240 148 G C 0.029 174.967 174.900 0.064 0.000 1.010 148 G CA 0.058 45.217 45.100 0.098 0.000 0.618 148 G HN 0.346 nan 8.290 nan 0.000 0.516 149 L N 1.867 123.122 121.223 0.053 0.000 2.289 149 L HA 0.591 4.933 4.340 0.002 0.000 0.285 149 L C 1.267 178.110 176.870 -0.044 0.000 1.049 149 L CA -0.218 54.629 54.840 0.013 0.000 0.804 149 L CB 1.409 43.472 42.059 0.008 0.000 1.195 149 L HN 0.237 nan 8.230 nan 0.000 0.428 150 G N 3.371 112.136 108.800 -0.057 0.000 2.361 150 G HA2 0.411 4.372 3.960 0.002 0.000 0.260 150 G HA3 0.411 4.372 3.960 0.002 0.000 0.260 150 G C -0.606 174.219 174.900 -0.125 0.000 1.261 150 G CA -0.179 44.873 45.100 -0.080 0.000 0.897 150 G HN 0.348 nan 8.290 nan 0.000 0.499 151 V N 3.564 123.405 119.914 -0.123 0.000 2.588 151 V HA 0.386 4.508 4.120 0.002 0.000 0.304 151 V C -0.547 175.484 176.094 -0.104 0.000 1.042 151 V CA -0.865 61.352 62.300 -0.138 0.000 0.877 151 V CB 1.784 33.521 31.823 -0.144 0.000 0.996 151 V HN 0.678 nan 8.190 nan 0.000 0.425 152 L N 6.479 127.646 121.223 -0.094 0.000 2.280 152 L HA 0.628 4.969 4.340 0.002 0.000 0.287 152 L C -0.472 176.365 176.870 -0.054 0.000 1.023 152 L CA 0.152 54.952 54.840 -0.066 0.000 0.819 152 L CB 0.972 42.997 42.059 -0.056 0.000 1.212 152 L HN 0.540 nan 8.230 nan 0.000 0.420 153 I N 4.931 125.470 120.570 -0.052 0.000 2.304 153 I HA 0.387 4.559 4.170 0.002 0.000 0.291 153 I C 0.475 176.569 176.117 -0.038 0.000 1.018 153 I CA -0.306 60.962 61.300 -0.053 0.000 1.260 153 I CB 1.136 39.095 38.000 -0.069 0.000 1.390 153 I HN 0.686 nan 8.210 nan 0.000 0.475 154 T N 2.031 116.573 114.554 -0.021 0.000 2.927 154 T HA 0.975 5.326 4.350 0.002 0.000 0.286 154 T C 0.006 174.657 174.700 -0.081 0.000 1.040 154 T CA -0.433 61.675 62.100 0.014 0.000 1.010 154 T CB 2.425 71.362 68.868 0.116 0.000 1.177 154 T HN 0.920 nan 8.240 nan 0.000 0.546 155 G N 0.172 108.938 108.800 -0.058 0.000 2.368 155 G HA2 0.394 4.355 3.960 0.002 0.000 0.269 155 G HA3 0.394 4.355 3.960 0.002 0.000 0.269 155 G C -2.199 172.658 174.900 -0.073 0.000 1.291 155 G CA -0.611 44.373 45.100 -0.193 0.000 0.903 155 G HN 0.853 nan 8.290 nan 0.000 0.483 156 D N 0.034 120.363 120.400 -0.118 0.000 2.414 156 D HA 0.589 5.230 4.640 0.002 0.000 0.241 156 D C 0.379 176.617 176.300 -0.103 0.000 1.008 156 D CA -0.242 53.719 54.000 -0.065 0.000 1.001 156 D CB 1.570 42.350 40.800 -0.033 0.000 1.277 156 D HN 0.504 nan 8.370 nan 0.000 0.538 157 S N -0.845 114.822 115.700 -0.055 0.000 2.560 157 S HA 0.321 4.792 4.470 0.002 0.000 0.276 157 S C 1.507 176.052 174.600 -0.093 0.000 1.350 157 S CA 0.362 58.527 58.200 -0.058 0.000 1.024 157 S CB 0.470 63.660 63.200 -0.018 0.000 0.864 157 S HN 0.905 nan 8.310 nan 0.000 0.536 158 G N -0.428 108.317 108.800 -0.092 0.000 2.267 158 G HA2 -0.365 3.596 3.960 0.002 0.000 0.257 158 G HA3 -0.365 3.596 3.960 0.002 0.000 0.257 158 G C 0.901 175.630 174.900 -0.285 0.000 0.998 158 G CA 0.847 45.906 45.100 -0.069 0.000 0.620 158 G HN 1.594 nan 8.290 nan 0.000 0.529 159 V N -1.765 117.776 119.914 -0.622 0.000 2.548 159 V HA 0.470 4.592 4.120 0.002 0.000 0.249 159 V C 2.122 177.781 176.094 -0.724 0.000 1.055 159 V CA 1.924 63.372 62.300 -1.419 0.000 1.065 159 V CB -0.636 30.564 31.823 -1.040 0.000 0.681 159 V HN 2.407 nan 8.190 nan 0.000 0.462 160 G N 0.407 109.006 108.800 -0.335 0.000 2.207 160 G HA2 -0.250 3.712 3.960 0.002 0.000 0.216 160 G HA3 -0.250 3.712 3.960 0.002 0.000 0.216 160 G C 0.390 175.217 174.900 -0.121 0.000 1.053 160 G CA 0.466 45.477 45.100 -0.148 0.000 0.764 160 G HN 0.543 nan 8.290 nan 0.000 0.495 161 K N 0.153 120.468 120.400 -0.141 0.000 2.090 161 K HA -0.244 4.077 4.320 0.002 0.000 0.218 161 K C 2.632 179.191 176.600 -0.067 0.000 1.055 161 K CA 2.449 58.675 56.287 -0.102 0.000 0.941 161 K CB -0.279 32.168 32.500 -0.088 0.000 0.722 161 K HN 0.452 nan 8.250 nan 0.000 0.458 162 S N 0.570 116.239 115.700 -0.052 0.000 2.446 162 S HA -0.069 4.403 4.470 0.002 0.000 0.225 162 S C 1.639 176.224 174.600 -0.024 0.000 1.016 162 S CA 0.877 59.056 58.200 -0.035 0.000 0.943 162 S CB -0.091 63.094 63.200 -0.025 0.000 0.786 162 S HN 0.375 nan 8.310 nan 0.000 0.508 163 E N 1.912 122.101 120.200 -0.017 0.000 2.072 163 E HA -0.127 4.224 4.350 0.002 0.000 0.191 163 E C 1.644 178.239 176.600 -0.009 0.000 0.985 163 E CA 1.434 57.833 56.400 -0.001 0.000 0.801 163 E CB -1.273 28.434 29.700 0.012 0.000 0.750 163 E HN 0.403 nan 8.360 nan 0.000 0.452 164 T N 2.119 116.662 114.554 -0.019 0.000 2.652 164 T HA -0.108 4.243 4.350 0.002 0.000 0.267 164 T C 2.151 176.826 174.700 -0.042 0.000 1.039 164 T CA 1.974 64.060 62.100 -0.023 0.000 1.153 164 T CB -0.575 68.275 68.868 -0.031 0.000 0.863 164 T HN 0.413 nan 8.240 nan 0.000 0.428 165 A N 1.422 124.210 122.820 -0.053 0.000 1.909 165 A HA -0.197 4.125 4.320 0.002 0.000 0.221 165 A C 2.260 179.786 177.584 -0.098 0.000 1.223 165 A CA 1.914 53.908 52.037 -0.070 0.000 0.658 165 A CB -1.120 17.843 19.000 -0.061 0.000 0.831 165 A HN 0.376 nan 8.150 nan 0.000 0.462 166 L N -0.490 120.684 121.223 -0.081 0.000 2.027 166 L HA -0.128 4.213 4.340 0.002 0.000 0.206 166 L C 2.404 179.205 176.870 -0.115 0.000 1.074 166 L CA 2.427 57.201 54.840 -0.110 0.000 0.745 166 L CB -0.806 41.246 42.059 -0.012 0.000 0.898 166 L HN 0.555 nan 8.230 nan 0.000 0.433 167 E N -0.797 119.374 120.200 -0.048 0.000 2.130 167 E HA -0.265 4.087 4.350 0.002 0.000 0.196 167 E C 2.285 178.855 176.600 -0.051 0.000 0.998 167 E CA 1.418 57.800 56.400 -0.030 0.000 0.806 167 E CB -0.281 29.416 29.700 -0.004 0.000 0.738 167 E HN 0.431 nan 8.360 nan 0.000 0.459 168 L N 0.448 121.640 121.223 -0.052 0.000 2.046 168 L HA -0.156 4.186 4.340 0.002 0.000 0.208 168 L C 2.655 179.485 176.870 -0.066 0.000 1.077 168 L CA 1.015 55.854 54.840 -0.001 0.000 0.747 168 L CB -0.448 41.600 42.059 -0.018 0.000 0.896 168 L HN 0.198 nan 8.230 nan 0.000 0.432 169 V N -2.623 117.166 119.914 -0.209 0.000 2.667 169 V HA -0.194 3.927 4.120 0.002 0.000 0.252 169 V C 2.312 178.175 176.094 -0.386 0.000 1.065 169 V CA 1.151 63.233 62.300 -0.362 0.000 1.083 169 V CB -0.413 31.059 31.823 -0.585 0.000 0.692 169 V HN 0.426 nan 8.190 nan 0.000 0.468 170 Q N 0.863 120.491 119.800 -0.286 0.000 2.234 170 Q HA -0.129 4.212 4.340 0.002 0.000 0.206 170 Q C 2.191 178.135 176.000 -0.094 0.000 0.980 170 Q CA 1.752 57.506 55.803 -0.082 0.000 0.869 170 Q CB -0.232 28.513 28.738 0.012 0.000 0.912 170 Q HN 0.696 nan 8.270 nan 0.000 0.436 171 R N -1.544 118.861 120.500 -0.159 0.000 2.359 171 R HA 0.143 4.485 4.340 0.002 0.000 0.231 171 R C 0.956 177.013 176.300 -0.404 0.000 0.913 171 R CA 0.541 56.522 56.100 -0.200 0.000 1.075 171 R CB 0.575 30.800 30.300 -0.125 0.000 1.087 171 R HN 0.326 nan 8.270 nan 0.000 0.515 172 G N -0.093 108.475 108.800 -0.385 0.000 2.201 172 G HA2 -0.203 3.759 3.960 0.002 0.000 0.212 172 G HA3 -0.203 3.759 3.960 0.002 0.000 0.212 172 G C 0.051 174.653 174.900 -0.496 0.000 0.994 172 G CA -0.479 44.377 45.100 -0.406 0.000 0.644 172 G HN 0.313 nan 8.290 nan 0.000 0.508 173 H N -0.120 118.846 119.070 -0.174 0.000 2.490 173 H HA 0.758 5.315 4.556 0.002 0.000 0.354 173 H C 0.410 175.645 175.328 -0.154 0.000 1.365 173 H CA -0.082 55.858 56.048 -0.180 0.000 1.413 173 H CB 0.685 30.311 29.762 -0.227 0.000 1.631 173 H HN 0.187 nan 8.280 nan 0.000 0.607 174 R N 0.391 120.900 120.500 0.015 0.000 2.534 174 R HA 0.262 4.603 4.340 0.002 0.000 0.301 174 R C -1.012 175.264 176.300 -0.040 0.000 0.961 174 R CA -0.882 55.199 56.100 -0.032 0.000 0.871 174 R CB 1.449 31.744 30.300 -0.009 0.000 1.170 174 R HN 0.283 nan 8.270 nan 0.000 0.446 175 L N 4.335 125.524 121.223 -0.056 0.000 2.290 175 L HA 0.315 4.657 4.340 0.002 0.000 0.284 175 L C -0.115 176.756 176.870 0.001 0.000 1.078 175 L CA 0.477 55.293 54.840 -0.040 0.000 0.815 175 L CB 0.777 42.804 42.059 -0.054 0.000 1.162 175 L HN 0.776 nan 8.230 nan 0.000 0.435 176 I N 4.402 124.972 120.570 0.000 0.000 2.810 176 I HA 0.415 4.587 4.170 0.002 0.000 0.262 176 I C 0.574 176.706 176.117 0.025 0.000 1.131 176 I CA 0.854 62.166 61.300 0.021 0.000 1.453 176 I CB -0.213 37.792 38.000 0.008 0.000 1.161 176 I HN 0.701 nan 8.210 nan 0.000 0.444 177 A N 0.086 122.910 122.820 0.006 0.000 2.465 177 A HA 0.573 4.895 4.320 0.002 0.000 0.292 177 A C -1.610 175.968 177.584 -0.010 0.000 1.041 177 A CA -0.519 51.519 52.037 0.002 0.000 0.718 177 A CB 0.966 19.965 19.000 -0.001 0.000 1.266 177 A HN 0.065 nan 8.150 nan 0.000 0.403 178 D N 1.423 121.818 120.400 -0.009 0.000 2.181 178 D HA 0.482 5.124 4.640 0.002 0.000 0.248 178 D C 0.766 177.048 176.300 -0.031 0.000 1.020 178 D CA 0.700 54.688 54.000 -0.020 0.000 0.891 178 D CB 0.899 41.691 40.800 -0.013 0.000 1.187 178 D HN 0.573 nan 8.370 nan 0.000 0.443 179 D N 0.281 120.657 120.400 -0.040 0.000 3.958 179 D HA -0.205 4.437 4.640 0.002 0.000 0.210 179 D C -0.198 176.045 176.300 -0.095 0.000 1.329 179 D CA 1.264 55.226 54.000 -0.064 0.000 2.355 179 D CB -0.195 40.561 40.800 -0.073 0.000 1.233 179 D HN 0.450 nan 8.370 nan 0.000 0.407 180 R N 0.446 120.894 120.500 -0.088 0.000 2.599 180 R HA 0.642 4.983 4.340 0.002 0.000 0.295 180 R C -0.406 175.878 176.300 -0.027 0.000 0.963 180 R CA -0.564 55.486 56.100 -0.083 0.000 0.883 180 R CB 2.316 32.553 30.300 -0.106 0.000 1.171 180 R HN 0.000 nan 8.270 nan 0.000 0.450 181 V N 2.036 121.951 119.914 0.000 0.000 2.487 181 V HA 0.197 4.318 4.120 0.002 0.000 0.298 181 V C -0.445 175.670 176.094 0.035 0.000 1.028 181 V CA -1.004 61.304 62.300 0.013 0.000 0.860 181 V CB 2.172 33.998 31.823 0.006 0.000 0.991 181 V HN 0.531 nan 8.190 nan 0.000 0.427 182 D N 3.483 123.914 120.400 0.051 0.000 2.343 182 D HA 0.397 5.039 4.640 0.002 0.000 0.255 182 D C -0.001 176.366 176.300 0.113 0.000 1.187 182 D CA 0.303 54.361 54.000 0.097 0.000 0.875 182 D CB 1.611 42.483 40.800 0.119 0.000 1.136 182 D HN 0.530 nan 8.370 nan 0.000 0.469 183 V N 1.186 121.184 119.914 0.140 0.000 2.769 183 V HA 0.844 4.966 4.120 0.002 0.000 0.312 183 V C -0.860 175.465 176.094 0.385 0.000 1.058 183 V CA -0.878 61.506 62.300 0.140 0.000 0.952 183 V CB 1.347 33.206 31.823 0.060 0.000 1.019 183 V HN 0.468 nan 8.190 nan 0.000 0.445 184 Y N 0.345 120.789 120.300 0.241 0.000 2.544 184 Y HA 0.709 5.260 4.550 0.002 0.000 0.342 184 Y C -0.448 175.541 175.900 0.149 0.000 1.062 184 Y CA -1.270 56.959 58.100 0.215 0.000 1.023 184 Y CB 1.551 40.030 38.460 0.032 0.000 1.308 184 Y HN 0.876 nan 8.280 nan 0.000 0.457 185 Q N 2.109 122.019 119.800 0.184 0.000 2.373 185 Q HA 0.205 4.546 4.340 0.002 0.000 0.255 185 Q C 0.106 176.197 176.000 0.152 0.000 0.980 185 Q CA 0.167 56.035 55.803 0.108 0.000 0.882 185 Q CB 1.356 30.102 28.738 0.013 0.000 1.249 185 Q HN 0.975 nan 8.270 nan 0.000 0.438 186 Q N 1.364 121.223 119.800 0.098 0.000 2.330 186 Q HA 0.088 4.429 4.340 0.002 0.000 0.254 186 Q C -0.948 175.091 176.000 0.065 0.000 0.777 186 Q CA 0.701 56.578 55.803 0.123 0.000 0.972 186 Q CB 0.786 29.604 28.738 0.133 0.000 1.236 186 Q HN 0.871 nan 8.270 nan 0.000 0.508 187 D N -1.472 118.956 120.400 0.047 0.000 2.812 187 D HA 0.064 4.706 4.640 0.002 0.000 0.318 187 D C 0.165 176.487 176.300 0.037 0.000 1.234 187 D CA -0.446 53.575 54.000 0.035 0.000 0.989 187 D CB 0.164 40.983 40.800 0.032 0.000 1.442 187 D HN -0.167 nan 8.370 nan 0.000 0.537 188 E N -0.953 119.267 120.200 0.033 0.000 2.502 188 E HA -0.043 4.309 4.350 0.002 0.000 0.194 188 E C 0.714 177.338 176.600 0.040 0.000 1.062 188 E CA 0.414 56.837 56.400 0.038 0.000 0.867 188 E CB 0.260 29.979 29.700 0.031 0.000 0.888 188 E HN 0.550 nan 8.360 nan 0.000 0.510 189 Q N -0.936 118.887 119.800 0.038 0.000 2.189 189 Q HA 0.125 4.466 4.340 0.002 0.000 0.223 189 Q C -0.185 175.838 176.000 0.039 0.000 0.828 189 Q CA -0.003 55.824 55.803 0.040 0.000 0.967 189 Q CB 0.737 29.498 28.738 0.039 0.000 1.139 189 Q HN -0.141 nan 8.270 nan 0.000 0.497 190 T N 2.436 117.010 114.554 0.034 0.000 2.841 190 T HA 0.555 4.907 4.350 0.002 0.000 0.285 190 T C -0.627 174.074 174.700 0.003 0.000 0.991 190 T CA -0.444 61.667 62.100 0.019 0.000 0.966 190 T CB 1.454 70.333 68.868 0.017 0.000 0.962 190 T HN 0.096 nan 8.240 nan 0.000 0.438 191 I N 3.400 123.955 120.570 -0.026 0.000 2.406 191 I HA 0.418 4.589 4.170 0.002 0.000 0.290 191 I C -0.126 175.887 176.117 -0.174 0.000 0.999 191 I CA -0.913 60.344 61.300 -0.070 0.000 1.124 191 I CB 1.825 39.807 38.000 -0.031 0.000 1.289 191 I HN 0.338 nan 8.210 nan 0.000 0.441 192 V N 5.323 125.000 119.914 -0.395 0.000 2.439 192 V HA 0.671 4.792 4.120 0.002 0.000 0.282 192 V C 0.647 176.473 176.094 -0.448 0.000 1.039 192 V CA -0.396 61.608 62.300 -0.494 0.000 0.913 192 V CB 1.652 33.015 31.823 -0.767 0.000 0.983 192 V HN 0.931 nan 8.190 nan 0.000 0.460 193 G N 2.780 111.454 108.800 -0.211 0.000 2.432 193 G HA2 0.833 4.794 3.960 0.002 0.000 0.331 193 G HA3 0.833 4.794 3.960 0.002 0.000 0.331 193 G C -0.731 174.146 174.900 -0.038 0.000 1.170 193 G CA -0.044 44.996 45.100 -0.100 0.000 0.943 193 G HN 1.141 nan 8.290 nan 0.000 0.483 194 A N -0.117 122.715 122.820 0.021 0.000 2.583 194 A HA 0.925 5.246 4.320 0.002 0.000 0.289 194 A C -0.219 177.388 177.584 0.038 0.000 1.151 194 A CA -0.126 51.940 52.037 0.047 0.000 0.695 194 A CB 1.044 20.103 19.000 0.099 0.000 1.290 194 A HN 2.026 nan 8.150 nan 0.000 0.419 195 A N 1.155 123.992 122.820 0.028 0.000 2.327 195 A HA 0.733 5.055 4.320 0.002 0.000 0.283 195 A C -2.525 175.065 177.584 0.011 0.000 1.127 195 A CA -1.576 50.468 52.037 0.012 0.000 0.810 195 A CB -0.305 18.695 19.000 0.000 0.000 1.066 195 A HN 0.504 nan 8.150 nan 0.000 0.492 196 P HA 0.168 nan 4.420 nan 0.000 0.271 196 P C -2.198 175.093 177.300 -0.015 0.000 1.226 196 P CA -1.111 61.991 63.100 0.003 0.000 0.765 196 P CB 0.404 32.103 31.700 -0.002 0.000 0.835 197 P HA -0.179 nan 4.420 nan 0.000 0.216 197 P C 1.660 178.932 177.300 -0.047 0.000 1.154 197 P CA 1.086 64.163 63.100 -0.038 0.000 0.865 197 P CB -0.164 31.519 31.700 -0.028 0.000 0.789 198 I N -1.391 119.160 120.570 -0.032 0.000 2.399 198 I HA -0.210 3.961 4.170 0.002 0.000 0.254 198 I C 1.318 177.416 176.117 -0.033 0.000 1.146 198 I CA 1.461 62.743 61.300 -0.030 0.000 1.412 198 I CB -0.049 37.939 38.000 -0.020 0.000 1.076 198 I HN -0.094 nan 8.210 nan 0.000 0.432 199 L N -0.347 120.855 121.223 -0.034 0.000 2.700 199 L HA 0.163 4.505 4.340 0.002 0.000 0.234 199 L C 1.038 177.888 176.870 -0.033 0.000 1.156 199 L CA -0.323 54.501 54.840 -0.026 0.000 0.946 199 L CB 0.015 42.061 42.059 -0.022 0.000 1.216 199 L HN 0.022 nan 8.230 nan 0.000 0.493 200 S N -0.037 115.614 115.700 -0.082 0.000 2.563 200 S HA -0.039 4.433 4.470 0.002 0.000 0.294 200 S C 0.924 175.446 174.600 -0.129 0.000 1.279 200 S CA 0.105 58.204 58.200 -0.169 0.000 1.069 200 S CB -0.130 62.880 63.200 -0.317 0.000 0.828 200 S HN 0.569 nan 8.310 nan 0.000 0.497 201 H N 0.314 119.392 119.070 0.014 0.000 3.641 201 H HA -0.169 4.388 4.556 0.002 0.000 0.193 201 H C -0.231 175.111 175.328 0.024 0.000 1.013 201 H CA 1.256 57.317 56.048 0.021 0.000 1.212 201 H CB -2.068 27.711 29.762 0.028 0.000 1.089 201 H HN 0.509 nan 8.280 nan 0.000 0.339 202 L N 0.550 121.842 121.223 0.115 0.000 2.343 202 L HA 0.569 4.911 4.340 0.002 0.000 0.275 202 L C 0.425 177.326 176.870 0.051 0.000 1.056 202 L CA -0.547 54.338 54.840 0.075 0.000 0.804 202 L CB 1.942 44.026 42.059 0.042 0.000 1.203 202 L HN 0.088 nan 8.230 nan 0.000 0.440 203 L N 2.531 123.782 121.223 0.047 0.000 2.464 203 L HA 0.436 4.777 4.340 0.002 0.000 0.266 203 L C -0.929 175.957 176.870 0.026 0.000 0.965 203 L CA -0.328 54.531 54.840 0.032 0.000 0.833 203 L CB 2.241 44.322 42.059 0.038 0.000 1.296 203 L HN 0.590 nan 8.230 nan 0.000 0.405 204 E N 5.181 125.388 120.200 0.011 0.000 2.134 204 E HA 0.314 4.665 4.350 0.002 0.000 0.278 204 E C -1.359 175.246 176.600 0.009 0.000 0.959 204 E CA -0.735 55.671 56.400 0.009 0.000 0.783 204 E CB 1.472 31.171 29.700 -0.001 0.000 1.095 204 E HN 0.442 nan 8.360 nan 0.000 0.399 205 I N 5.500 126.080 120.570 0.016 0.000 2.371 205 I HA 0.198 4.370 4.170 0.002 0.000 0.282 205 I C 1.324 177.449 176.117 0.013 0.000 1.031 205 I CA -0.475 60.835 61.300 0.016 0.000 1.180 205 I CB 0.925 38.942 38.000 0.027 0.000 1.336 205 I HN 0.612 nan 8.210 nan 0.000 0.467 206 R N 3.399 123.904 120.500 0.008 0.000 2.226 206 R HA -0.180 4.161 4.340 0.002 0.000 0.246 206 R C 2.086 178.393 176.300 0.011 0.000 1.161 206 R CA 1.459 57.563 56.100 0.008 0.000 0.997 206 R CB -0.131 30.173 30.300 0.006 0.000 0.870 206 R HN 0.833 nan 8.270 nan 0.000 0.465 207 G N 0.894 109.703 108.800 0.014 0.000 2.440 207 G HA2 -0.192 3.769 3.960 0.002 0.000 0.218 207 G HA3 -0.192 3.769 3.960 0.002 0.000 0.218 207 G C 1.000 175.908 174.900 0.013 0.000 1.154 207 G CA 1.350 46.459 45.100 0.015 0.000 0.767 207 G HN 0.396 nan 8.290 nan 0.000 0.552 208 L N -3.771 117.460 121.223 0.013 0.000 3.759 208 L HA 0.640 4.981 4.340 0.002 0.000 0.355 208 L C 0.631 177.507 176.870 0.011 0.000 1.271 208 L CA 0.108 54.955 54.840 0.011 0.000 1.142 208 L CB -0.059 42.007 42.059 0.011 0.000 1.474 208 L HN 0.648 nan 8.230 nan 0.000 0.624 209 G N 0.754 109.561 108.800 0.011 0.000 2.472 209 G HA2 -0.018 3.944 3.960 0.002 0.000 0.205 209 G HA3 -0.018 3.944 3.960 0.002 0.000 0.205 209 G C -0.981 173.928 174.900 0.015 0.000 1.270 209 G CA -0.368 44.739 45.100 0.011 0.000 0.974 209 G HN 0.192 nan 8.290 nan 0.000 0.542 210 I N 1.567 122.147 120.570 0.016 0.000 2.404 210 I HA 0.626 4.798 4.170 0.002 0.000 0.293 210 I C 0.629 176.763 176.117 0.028 0.000 0.992 210 I CA -0.759 60.554 61.300 0.021 0.000 1.149 210 I CB 1.376 39.386 38.000 0.016 0.000 1.315 210 I HN 0.794 nan 8.210 nan 0.000 0.446 211 I N 1.234 121.830 120.570 0.042 0.000 2.846 211 I HA 0.572 4.743 4.170 0.002 0.000 0.307 211 I C -0.859 175.299 176.117 0.068 0.000 1.053 211 I CA -0.737 60.593 61.300 0.050 0.000 1.050 211 I CB 2.475 40.513 38.000 0.062 0.000 1.239 211 I HN 0.364 nan 8.210 nan 0.000 0.439 212 D N 3.696 124.134 120.400 0.064 0.000 2.347 212 D HA 0.255 4.896 4.640 0.002 0.000 0.235 212 D C 0.708 177.066 176.300 0.097 0.000 1.149 212 D CA -0.335 53.716 54.000 0.084 0.000 0.850 212 D CB 1.942 42.784 40.800 0.071 0.000 1.061 212 D HN 0.454 nan 8.370 nan 0.000 0.487 213 V N 4.953 124.944 119.914 0.129 0.000 2.453 213 V HA -0.216 3.905 4.120 0.002 0.000 0.247 213 V C 2.472 178.657 176.094 0.153 0.000 1.048 213 V CA 1.629 64.055 62.300 0.210 0.000 1.049 213 V CB -0.647 31.250 31.823 0.123 0.000 0.672 213 V HN 0.633 nan 8.190 nan 0.000 0.457 214 M N 1.452 121.023 119.600 -0.047 0.000 2.080 214 M HA -0.253 4.229 4.480 0.002 0.000 0.260 214 M C 1.832 178.113 176.300 -0.031 0.000 1.068 214 M CA 2.459 57.679 55.300 -0.133 0.000 1.109 214 M CB -0.755 31.613 32.600 -0.386 0.000 1.342 214 M HN 0.433 nan 8.290 nan 0.000 0.405 215 N N -0.147 118.543 118.700 -0.016 0.000 2.188 215 N HA -0.089 4.652 4.740 0.002 0.000 0.184 215 N C 1.650 177.118 175.510 -0.070 0.000 1.018 215 N CA 1.569 54.602 53.050 -0.029 0.000 0.858 215 N CB -0.284 38.191 38.487 -0.020 0.000 0.989 215 N HN 0.393 nan 8.380 nan 0.000 0.426 216 L N -0.946 120.223 121.223 -0.090 0.000 2.240 216 L HA 0.032 4.373 4.340 0.002 0.000 0.211 216 L C 0.859 177.434 176.870 -0.492 0.000 1.106 216 L CA 0.972 55.610 54.840 -0.337 0.000 0.793 216 L CB -0.061 41.696 42.059 -0.502 0.000 0.927 216 L HN 0.173 nan 8.230 nan 0.000 0.446 217 F N -0.637 119.285 119.950 -0.047 0.000 2.728 217 F HA 0.428 4.956 4.527 0.002 0.000 0.314 217 F C 1.315 177.083 175.800 -0.054 0.000 1.094 217 F CA 0.170 58.141 58.000 -0.048 0.000 1.217 217 F CB 0.545 39.516 39.000 -0.048 0.000 1.056 217 F HN 0.062 nan 8.300 nan 0.000 0.577 218 G N 0.854 109.702 108.800 0.080 0.000 2.795 218 G HA2 -0.025 3.937 3.960 0.002 0.000 0.664 218 G HA3 -0.025 3.937 3.960 0.002 0.000 0.664 218 G C 0.778 175.682 174.900 0.006 0.000 1.381 218 G CA -0.494 44.620 45.100 0.024 0.000 0.853 218 G HN 0.447 nan 8.290 nan 0.000 0.545 219 A N -0.433 122.379 122.820 -0.014 0.000 2.131 219 A HA 0.272 4.593 4.320 0.002 0.000 0.220 219 A C 2.646 180.222 177.584 -0.013 0.000 1.158 219 A CA 2.497 54.519 52.037 -0.025 0.000 0.665 219 A CB -0.578 18.416 19.000 -0.010 0.000 0.795 219 A HN 2.340 nan 8.150 nan 0.000 0.460 220 G N -1.625 107.175 108.800 -0.000 0.000 2.712 220 G HA2 0.264 4.226 3.960 0.002 0.000 0.212 220 G HA3 0.264 4.226 3.960 0.002 0.000 0.212 220 G C 1.211 176.102 174.900 -0.014 0.000 1.142 220 G CA 0.819 45.918 45.100 -0.002 0.000 0.789 220 G HN 0.708 nan 8.290 nan 0.000 0.535 221 A N -0.191 122.620 122.820 -0.015 0.000 2.238 221 A HA 0.562 4.883 4.320 0.002 0.000 0.210 221 A C 0.806 178.352 177.584 -0.064 0.000 1.179 221 A CA 0.833 52.840 52.037 -0.051 0.000 0.827 221 A CB -0.002 18.980 19.000 -0.031 0.000 0.856 221 A HN 0.767 nan 8.150 nan 0.000 0.488 222 V N -3.702 116.183 119.914 -0.047 0.000 2.962 222 V HA 0.859 4.980 4.120 0.002 0.000 0.313 222 V C -0.754 175.349 176.094 0.015 0.000 1.099 222 V CA -1.221 61.061 62.300 -0.030 0.000 0.971 222 V CB 1.787 33.533 31.823 -0.127 0.000 1.028 222 V HN 0.256 nan 8.190 nan 0.000 0.430 223 R N 0.690 121.223 120.500 0.055 0.000 2.604 223 R HA 0.439 4.780 4.340 0.002 0.000 0.270 223 R C -0.045 176.302 176.300 0.079 0.000 1.052 223 R CA -0.567 55.569 56.100 0.059 0.000 0.902 223 R CB 2.480 32.800 30.300 0.034 0.000 1.233 223 R HN 0.927 nan 8.270 nan 0.000 0.455 224 E N 0.848 121.096 120.200 0.079 0.000 2.285 224 E HA -0.029 4.322 4.350 0.002 0.000 0.194 224 E C -0.644 175.989 176.600 0.055 0.000 0.997 224 E CA 1.297 57.740 56.400 0.072 0.000 0.845 224 E CB 0.218 29.958 29.700 0.066 0.000 0.782 224 E HN 0.596 nan 8.360 nan 0.000 0.491 225 D N -3.724 116.703 120.400 0.046 0.000 2.725 225 D HA 0.380 5.021 4.640 0.002 0.000 0.292 225 D C -0.846 175.461 176.300 0.012 0.000 1.288 225 D CA -0.753 53.266 54.000 0.031 0.000 0.784 225 D CB 1.007 41.837 40.800 0.051 0.000 1.308 225 D HN -0.134 nan 8.370 nan 0.000 0.429 226 T N -1.239 113.307 114.554 -0.013 0.000 2.830 226 T HA 0.595 4.946 4.350 0.002 0.000 0.322 226 T C -0.949 173.720 174.700 -0.051 0.000 1.501 226 T CA -0.114 61.974 62.100 -0.021 0.000 1.036 226 T CB 1.037 69.891 68.868 -0.023 0.000 1.379 226 T HN 0.900 nan 8.240 nan 0.000 0.493 227 T N 1.343 115.870 114.554 -0.045 0.000 2.828 227 T HA 0.633 4.985 4.350 0.002 0.000 0.290 227 T C 0.276 174.936 174.700 -0.067 0.000 1.019 227 T CA -0.626 61.435 62.100 -0.065 0.000 1.031 227 T CB 0.145 68.992 68.868 -0.035 0.000 1.001 227 T HN 0.536 nan 8.240 nan 0.000 0.531 228 I N 2.655 123.178 120.570 -0.078 0.000 2.337 228 I HA 0.190 4.362 4.170 0.002 0.000 0.285 228 I C 0.917 176.974 176.117 -0.101 0.000 1.041 228 I CA -0.559 60.686 61.300 -0.090 0.000 1.199 228 I CB 1.344 39.292 38.000 -0.087 0.000 1.370 228 I HN 0.736 nan 8.210 nan 0.000 0.470 229 S N 5.297 120.909 115.700 -0.148 0.000 2.446 229 S HA 0.154 4.625 4.470 0.002 0.000 0.225 229 S C 0.152 174.495 174.600 -0.428 0.000 1.016 229 S CA 0.410 58.474 58.200 -0.227 0.000 0.943 229 S CB 0.072 63.118 63.200 -0.257 0.000 0.786 229 S HN 0.504 nan 8.310 nan 0.000 0.508 230 L N 0.436 121.436 121.223 -0.372 0.000 2.611 230 L HA 0.515 4.856 4.340 0.002 0.000 0.260 230 L C -1.998 174.746 176.870 -0.211 0.000 0.924 230 L CA -0.320 54.276 54.840 -0.407 0.000 0.901 230 L CB 1.272 42.935 42.059 -0.659 0.000 1.369 230 L HN -0.031 nan 8.230 nan 0.000 0.415 231 I N 5.377 125.867 120.570 -0.134 0.000 2.339 231 I HA 0.454 4.626 4.170 0.002 0.000 0.290 231 I C -0.651 175.448 176.117 -0.030 0.000 0.994 231 I CA -0.853 60.408 61.300 -0.066 0.000 1.191 231 I CB 1.764 39.744 38.000 -0.034 0.000 1.343 231 I HN 0.302 nan 8.210 nan 0.000 0.458 232 V N 6.134 126.032 119.914 -0.026 0.000 2.294 232 V HA 0.163 4.284 4.120 0.002 0.000 0.272 232 V C -0.301 175.802 176.094 0.016 0.000 1.027 232 V CA -0.598 61.700 62.300 -0.003 0.000 0.823 232 V CB 0.743 32.546 31.823 -0.033 0.000 1.030 232 V HN 0.604 nan 8.190 nan 0.000 0.457 233 H N 5.572 124.636 119.070 -0.009 0.000 2.552 233 H HA 0.592 5.149 4.556 0.002 0.000 0.311 233 H C -0.769 174.572 175.328 0.021 0.000 1.071 233 H CA -0.421 55.625 56.048 -0.004 0.000 1.307 233 H CB 0.969 30.729 29.762 -0.003 0.000 1.416 233 H HN 0.559 nan 8.280 nan 0.000 0.464 234 L N 4.784 125.580 121.223 -0.712 0.000 2.275 234 L HA 0.315 4.657 4.340 0.002 0.000 0.288 234 L C -0.093 176.499 176.870 -0.463 0.000 1.046 234 L CA -0.424 54.168 54.840 -0.414 0.000 0.805 234 L CB 1.213 43.102 42.059 -0.284 0.000 1.193 234 L HN 0.685 nan 8.230 nan 0.000 0.426 235 E N 2.473 122.621 120.200 -0.086 0.000 2.222 235 E HA 0.277 4.629 4.350 0.002 0.000 0.267 235 E C -0.753 175.986 176.600 0.232 0.000 0.884 235 E CA -0.685 55.783 56.400 0.113 0.000 0.764 235 E CB 1.156 31.038 29.700 0.303 0.000 1.169 235 E HN 0.309 nan 8.360 nan 0.000 0.413 236 N N 3.010 121.854 118.700 0.241 0.000 2.468 236 N HA -0.021 4.720 4.740 0.002 0.000 0.265 236 N C -0.999 174.717 175.510 0.345 0.000 1.199 236 N CA 0.063 53.302 53.050 0.315 0.000 0.928 236 N CB 0.257 38.894 38.487 0.249 0.000 1.059 236 N HN 0.534 nan 8.380 nan 0.000 0.467 237 W N 3.901 125.305 121.300 0.172 0.000 2.688 237 W HA 0.011 4.672 4.660 0.002 0.000 0.402 237 W C 0.070 176.671 176.519 0.137 0.000 1.188 237 W CA -0.296 57.143 57.345 0.157 0.000 1.561 237 W CB -0.108 29.368 29.460 0.027 0.000 1.653 237 W HN 0.327 nan 8.180 nan 0.000 0.442 238 T N 3.018 117.834 114.554 0.435 0.000 2.824 238 T HA 0.302 4.653 4.350 0.002 0.000 0.282 238 T C -2.037 172.810 174.700 0.245 0.000 0.993 238 T CA -2.087 60.236 62.100 0.371 0.000 0.967 238 T CB 1.867 70.857 68.868 0.203 0.000 0.960 238 T HN 0.055 nan 8.240 nan 0.000 0.441 239 P HA 0.077 nan 4.420 nan 0.000 0.251 239 P C 0.448 177.793 177.300 0.074 0.000 1.251 239 P CA 0.285 63.565 63.100 0.300 0.000 0.763 239 P CB 0.041 31.985 31.700 0.406 0.000 1.067 240 D N -0.733 119.672 120.400 0.008 0.000 2.216 240 D HA -0.016 4.625 4.640 0.002 0.000 0.208 240 D C 0.618 176.852 176.300 -0.110 0.000 0.960 240 D CA 0.733 54.714 54.000 -0.032 0.000 0.861 240 D CB 0.030 40.818 40.800 -0.020 0.000 0.985 240 D HN 0.226 nan 8.370 nan 0.000 0.493 241 K N 1.001 121.273 120.400 -0.214 0.000 2.172 241 K HA 0.317 4.638 4.320 0.002 0.000 0.276 241 K C -0.127 176.221 176.600 -0.420 0.000 1.013 241 K CA -0.229 55.850 56.287 -0.346 0.000 0.913 241 K CB 1.699 33.901 32.500 -0.496 0.000 1.055 241 K HN -0.161 nan 8.250 nan 0.000 0.461 242 T N 2.309 116.679 114.554 -0.308 0.000 2.899 242 T HA 0.267 4.619 4.350 0.002 0.000 0.295 242 T C -0.332 174.138 174.700 -0.384 0.000 1.033 242 T CA 0.012 61.975 62.100 -0.228 0.000 1.084 242 T CB 0.208 69.019 68.868 -0.095 0.000 0.979 242 T HN 0.205 nan 8.240 nan 0.000 0.532 243 F N 0.632 120.497 119.950 -0.141 0.000 2.523 243 F HA 0.300 4.828 4.527 0.002 0.000 0.329 243 F C 0.778 176.540 175.800 -0.064 0.000 1.061 243 F CA -1.089 56.841 58.000 -0.118 0.000 0.967 243 F CB 0.969 39.875 39.000 -0.157 0.000 1.218 243 F HN 0.375 nan 8.300 nan 0.000 0.480 244 D N 1.337 121.839 120.400 0.171 0.000 2.451 244 D HA 0.020 4.662 4.640 0.002 0.000 0.254 244 D C 0.842 177.193 176.300 0.085 0.000 1.204 244 D CA 0.549 54.607 54.000 0.097 0.000 0.896 244 D CB 0.627 41.481 40.800 0.090 0.000 1.136 244 D HN 0.372 nan 8.370 nan 0.000 0.499 245 R N 2.649 123.180 120.500 0.052 0.000 2.195 245 R HA 0.338 4.679 4.340 0.002 0.000 0.197 245 R C 0.317 176.605 176.300 -0.021 0.000 0.990 245 R CA 0.276 56.389 56.100 0.021 0.000 1.048 245 R CB 0.195 30.511 30.300 0.027 0.000 0.997 245 R HN 0.420 nan 8.270 nan 0.000 0.502 246 L N -1.275 119.948 121.223 0.001 0.000 2.431 246 L HA 0.373 4.715 4.340 0.002 0.000 0.260 246 L C 1.107 177.985 176.870 0.013 0.000 1.098 246 L CA -0.293 54.543 54.840 -0.007 0.000 0.800 246 L CB 1.249 43.339 42.059 0.051 0.000 1.210 246 L HN 0.211 nan 8.230 nan 0.000 0.465 247 G N -0.630 108.180 108.800 0.017 0.000 3.332 247 G HA2 0.012 3.973 3.960 0.002 0.000 0.242 247 G HA3 0.012 3.973 3.960 0.002 0.000 0.242 247 G C 1.049 175.974 174.900 0.043 0.000 1.276 247 G CA -0.043 45.078 45.100 0.034 0.000 0.988 247 G HN 0.626 nan 8.290 nan 0.000 0.517 248 S N 0.495 116.221 115.700 0.044 0.000 2.343 248 S HA -0.002 4.470 4.470 0.002 0.000 0.219 248 S C 1.935 176.556 174.600 0.036 0.000 1.033 248 S CA 0.503 58.728 58.200 0.042 0.000 1.014 248 S CB -0.465 62.761 63.200 0.044 0.000 0.915 248 S HN 0.621 nan 8.310 nan 0.000 0.435 249 G N 1.162 109.983 108.800 0.035 0.000 2.460 249 G HA2 0.089 4.050 3.960 0.002 0.000 0.230 249 G HA3 0.089 4.050 3.960 0.002 0.000 0.230 249 G C -0.414 174.508 174.900 0.037 0.000 1.248 249 G CA -0.124 44.994 45.100 0.030 0.000 0.863 249 G HN 0.504 nan 8.290 nan 0.000 0.549 250 E N 1.554 121.772 120.200 0.030 0.000 3.935 250 E HA 0.085 4.437 4.350 0.002 0.000 0.226 250 E C 0.129 176.748 176.600 0.033 0.000 1.220 250 E CA -0.249 56.175 56.400 0.039 0.000 1.226 250 E CB 0.705 30.425 29.700 0.033 0.000 1.237 250 E HN 0.647 nan 8.360 nan 0.000 0.417 251 Q N 0.648 120.466 119.800 0.031 0.000 2.471 251 Q HA 0.344 4.685 4.340 0.002 0.000 0.223 251 Q C 0.201 176.212 176.000 0.018 0.000 1.045 251 Q CA 0.280 56.091 55.803 0.014 0.000 0.956 251 Q CB 1.099 29.840 28.738 0.005 0.000 1.249 251 Q HN 0.145 nan 8.270 nan 0.000 0.549 252 T N -0.455 114.099 114.554 -0.000 0.000 2.885 252 T HA 0.305 4.656 4.350 0.002 0.000 0.322 252 T C -2.084 172.603 174.700 -0.022 0.000 1.387 252 T CA -0.689 61.411 62.100 0.000 0.000 1.041 252 T CB 1.802 70.675 68.868 0.008 0.000 1.287 252 T HN 0.574 nan 8.240 nan 0.000 0.491 253 Q N 3.449 123.234 119.800 -0.025 0.000 2.285 253 Q HA 0.598 4.939 4.340 0.002 0.000 0.269 253 Q C -1.509 174.467 176.000 -0.040 0.000 1.030 253 Q CA -0.801 54.976 55.803 -0.044 0.000 0.788 253 Q CB 1.952 30.655 28.738 -0.057 0.000 1.266 253 Q HN 0.776 nan 8.270 nan 0.000 0.438 254 L N 5.519 126.715 121.223 -0.045 0.000 2.349 254 L HA 0.545 4.886 4.340 0.002 0.000 0.275 254 L C -1.180 175.647 176.870 -0.071 0.000 1.115 254 L CA -0.377 54.441 54.840 -0.038 0.000 0.820 254 L CB 0.599 42.641 42.059 -0.028 0.000 1.135 254 L HN 0.704 nan 8.230 nan 0.000 0.445 255 I N 5.239 125.773 120.570 -0.061 0.000 2.534 255 I HA 0.195 4.366 4.170 0.002 0.000 0.286 255 I C -0.591 175.511 176.117 -0.025 0.000 1.094 255 I CA -0.579 60.637 61.300 -0.139 0.000 1.055 255 I CB 1.423 39.355 38.000 -0.112 0.000 1.225 255 I HN 0.625 nan 8.210 nan 0.000 0.435 256 F N 5.959 125.913 119.950 0.006 0.000 2.829 256 F HA -0.343 4.185 4.527 0.002 0.000 0.237 256 F C 0.854 176.661 175.800 0.011 0.000 1.017 256 F CA 0.756 58.764 58.000 0.014 0.000 0.882 256 F CB -1.082 37.934 39.000 0.027 0.000 0.795 256 F HN 0.739 nan 8.300 nan 0.000 0.848 257 D N -3.022 117.468 120.400 0.150 0.000 2.229 257 D HA -0.200 4.441 4.640 0.002 0.000 0.162 257 D C 0.211 176.555 176.300 0.074 0.000 1.436 257 D CA 1.347 55.406 54.000 0.098 0.000 1.324 257 D CB -0.886 39.974 40.800 0.099 0.000 1.258 257 D HN 0.260 nan 8.370 nan 0.000 0.477 258 V N 3.263 123.229 119.914 0.087 0.000 2.427 258 V HA 0.267 4.388 4.120 0.002 0.000 0.268 258 V C -1.884 174.231 176.094 0.034 0.000 1.046 258 V CA -0.818 61.518 62.300 0.060 0.000 0.970 258 V CB 1.107 32.969 31.823 0.066 0.000 1.001 258 V HN -0.027 nan 8.190 nan 0.000 0.476 259 P HA 0.207 nan 4.420 nan 0.000 0.284 259 P C -0.524 176.790 177.300 0.024 0.000 1.343 259 P CA -0.058 63.054 63.100 0.019 0.000 0.826 259 P CB 0.992 32.704 31.700 0.021 0.000 0.956 260 V N 7.504 127.424 119.914 0.009 0.000 2.432 260 V HA 0.225 4.346 4.120 0.002 0.000 0.275 260 V C -1.876 174.223 176.094 0.008 0.000 1.043 260 V CA -2.000 60.302 62.300 0.003 0.000 0.925 260 V CB 0.953 32.760 31.823 -0.026 0.000 0.985 260 V HN 0.416 nan 8.190 nan 0.000 0.466 261 P HA 0.178 nan 4.420 nan 0.000 0.267 261 P C -0.700 176.605 177.300 0.009 0.000 1.200 261 P CA -0.014 63.128 63.100 0.070 0.000 0.772 261 P CB 0.465 32.289 31.700 0.207 0.000 0.855 262 K N 2.435 122.854 120.400 0.032 0.000 2.546 262 K HA 0.546 4.868 4.320 0.002 0.000 0.264 262 K C -1.860 174.769 176.600 0.048 0.000 0.937 262 K CA -0.605 55.693 56.287 0.017 0.000 0.833 262 K CB 1.591 34.093 32.500 0.004 0.000 1.378 262 K HN 0.339 nan 8.250 nan 0.000 0.432 263 I N 1.471 122.076 120.570 0.059 0.000 2.730 263 I HA 0.311 4.482 4.170 0.002 0.000 0.298 263 I C -0.901 175.286 176.117 0.116 0.000 1.089 263 I CA -0.783 60.566 61.300 0.082 0.000 1.041 263 I CB 2.815 40.859 38.000 0.073 0.000 1.235 263 I HN 0.568 nan 8.210 nan 0.000 0.423 264 T N 4.785 119.430 114.554 0.153 0.000 2.847 264 T HA 0.485 4.837 4.350 0.002 0.000 0.291 264 T C -0.651 174.191 174.700 0.237 0.000 0.998 264 T CA -0.505 61.734 62.100 0.232 0.000 0.967 264 T CB 1.294 70.322 68.868 0.267 0.000 0.954 264 T HN 0.355 nan 8.240 nan 0.000 0.441 265 V N 2.045 122.035 119.914 0.126 0.000 2.581 265 V HA 0.831 4.952 4.120 0.002 0.000 0.303 265 V C -2.757 173.301 176.094 -0.060 0.000 1.041 265 V CA -3.151 59.142 62.300 -0.011 0.000 0.907 265 V CB 1.585 33.395 31.823 -0.022 0.000 0.994 265 V HN 0.515 nan 8.190 nan 0.000 0.442 266 P HA 0.281 nan 4.420 nan 0.000 0.280 266 P C -0.980 176.361 177.300 0.068 0.000 1.244 266 P CA -0.093 62.872 63.100 -0.226 0.000 0.784 266 P CB 0.858 32.146 31.700 -0.686 0.000 0.913 267 F N 3.631 123.591 119.950 0.018 0.000 2.394 267 F HA 0.469 4.997 4.527 0.002 0.000 0.340 267 F C 0.170 176.032 175.800 0.103 0.000 1.105 267 F CA -0.274 57.748 58.000 0.036 0.000 1.124 267 F CB 1.174 40.181 39.000 0.012 0.000 1.145 267 F HN 0.154 nan 8.300 nan 0.000 0.505 268 K N 7.685 127.748 120.400 -0.561 0.000 2.690 268 K HA 0.278 4.599 4.320 0.002 0.000 0.243 268 K C -1.128 175.013 176.600 -0.764 0.000 0.982 268 K CA -0.773 55.186 56.287 -0.547 0.000 0.955 268 K CB 1.454 33.801 32.500 -0.255 0.000 1.185 268 K HN 0.725 nan 8.250 nan 0.000 0.467 269 V N 1.589 120.899 119.914 -1.006 0.000 2.742 269 V HA 0.108 4.229 4.120 0.002 0.000 0.302 269 V C 0.908 176.833 176.094 -0.281 0.000 1.133 269 V CA 1.781 63.718 62.300 -0.605 0.000 1.284 269 V CB 0.096 31.767 31.823 -0.253 0.000 0.850 269 V HN 1.084 nan 8.190 nan 0.000 0.494 270 G N 3.342 112.058 108.800 -0.140 0.000 2.234 270 G HA2 -0.305 3.656 3.960 0.002 0.000 0.235 270 G HA3 -0.305 3.656 3.960 0.002 0.000 0.235 270 G C 0.501 175.367 174.900 -0.057 0.000 0.997 270 G CA 0.509 45.567 45.100 -0.071 0.000 0.623 270 G HN 1.490 nan 8.290 nan 0.000 0.514 271 R N 0.960 121.409 120.500 -0.086 0.000 2.905 271 R HA 0.312 4.654 4.340 0.002 0.000 0.273 271 R C 0.317 176.623 176.300 0.010 0.000 1.033 271 R CA 0.652 56.727 56.100 -0.042 0.000 1.182 271 R CB -0.032 30.239 30.300 -0.049 0.000 1.097 271 R HN 0.304 nan 8.270 nan 0.000 0.504 272 N N 2.181 120.889 118.700 0.014 0.000 2.678 272 N HA 0.124 4.866 4.740 0.002 0.000 0.231 272 N C 0.511 176.042 175.510 0.035 0.000 1.038 272 N CA -0.310 52.755 53.050 0.025 0.000 0.932 272 N CB 0.434 38.931 38.487 0.016 0.000 1.176 272 N HN 0.545 nan 8.380 nan 0.000 0.511 273 L N 1.946 123.201 121.223 0.053 0.000 2.156 273 L HA -0.056 4.286 4.340 0.002 0.000 0.208 273 L C 2.444 179.324 176.870 0.018 0.000 1.095 273 L CA 0.697 55.565 54.840 0.047 0.000 0.770 273 L CB -0.367 41.730 42.059 0.063 0.000 0.914 273 L HN 0.578 nan 8.230 nan 0.000 0.439 274 A N 0.320 123.149 122.820 0.016 0.000 1.917 274 A HA -0.268 4.053 4.320 0.002 0.000 0.219 274 A C 2.276 179.864 177.584 0.007 0.000 1.182 274 A CA 1.981 54.021 52.037 0.005 0.000 0.633 274 A CB -0.612 18.397 19.000 0.014 0.000 0.819 274 A HN 0.450 nan 8.150 nan 0.000 0.448 275 I N -1.630 118.952 120.570 0.021 0.000 2.584 275 I HA -0.096 4.075 4.170 0.002 0.000 0.255 275 I C 1.993 178.127 176.117 0.028 0.000 1.145 275 I CA 0.733 62.053 61.300 0.033 0.000 1.462 275 I CB -0.034 37.987 38.000 0.035 0.000 1.102 275 I HN 0.221 nan 8.210 nan 0.000 0.433 276 I N 1.443 122.024 120.570 0.017 0.000 2.127 276 I HA -0.309 3.862 4.170 0.002 0.000 0.241 276 I C 2.309 178.431 176.117 0.008 0.000 1.075 276 I CA 1.813 63.121 61.300 0.013 0.000 1.334 276 I CB -0.542 37.464 38.000 0.009 0.000 1.040 276 I HN 0.161 nan 8.210 nan 0.000 0.405 277 I N -0.085 120.479 120.570 -0.009 0.000 2.286 277 I HA -0.295 3.876 4.170 0.002 0.000 0.248 277 I C 2.411 178.504 176.117 -0.040 0.000 1.115 277 I CA 1.364 62.643 61.300 -0.035 0.000 1.392 277 I CB -0.340 37.621 38.000 -0.064 0.000 1.065 277 I HN 0.289 nan 8.210 nan 0.000 0.418 278 E N 0.036 120.219 120.200 -0.028 0.000 2.028 278 E HA -0.175 4.176 4.350 0.002 0.000 0.191 278 E C 2.346 179.011 176.600 0.108 0.000 0.988 278 E CA 1.490 57.894 56.400 0.007 0.000 0.799 278 E CB -0.040 29.698 29.700 0.063 0.000 0.755 278 E HN 0.262 nan 8.360 nan 0.000 0.447 279 V N 1.531 121.497 119.914 0.086 0.000 2.392 279 V HA -0.312 3.809 4.120 0.002 0.000 0.249 279 V C 2.331 178.469 176.094 0.073 0.000 1.059 279 V CA 1.826 64.172 62.300 0.077 0.000 1.051 279 V CB -0.863 30.990 31.823 0.050 0.000 0.658 279 V HN 0.320 nan 8.190 nan 0.000 0.455 280 A N 0.248 123.101 122.820 0.055 0.000 1.865 280 A HA -0.183 4.138 4.320 0.002 0.000 0.217 280 A C 2.495 180.141 177.584 0.104 0.000 1.191 280 A CA 2.437 54.514 52.037 0.066 0.000 0.623 280 A CB -1.016 18.004 19.000 0.033 0.000 0.826 280 A HN 0.600 nan 8.150 nan 0.000 0.444 281 A N -0.584 122.280 122.820 0.074 0.000 1.859 281 A HA -0.246 4.075 4.320 0.002 0.000 0.217 281 A C 2.328 180.022 177.584 0.183 0.000 1.198 281 A CA 2.237 54.337 52.037 0.105 0.000 0.629 281 A CB -0.663 18.375 19.000 0.063 0.000 0.830 281 A HN 0.555 nan 8.150 nan 0.000 0.446 282 M N -0.959 118.733 119.600 0.155 0.000 2.080 282 M HA -0.187 4.294 4.480 0.002 0.000 0.260 282 M C 2.275 178.621 176.300 0.076 0.000 1.068 282 M CA 1.954 57.304 55.300 0.083 0.000 1.109 282 M CB -0.581 32.030 32.600 0.019 0.000 1.342 282 M HN 0.665 nan 8.290 nan 0.000 0.405 283 N N -0.062 118.692 118.700 0.090 0.000 2.166 283 N HA -0.190 4.551 4.740 0.002 0.000 0.186 283 N C 1.756 177.327 175.510 0.103 0.000 1.019 283 N CA 1.093 54.190 53.050 0.078 0.000 0.856 283 N CB 0.008 38.541 38.487 0.076 0.000 0.993 283 N HN 0.223 nan 8.380 nan 0.000 0.426 284 F N 2.050 122.015 119.950 0.024 0.000 2.186 284 F HA -0.086 4.442 4.527 0.002 0.000 0.299 284 F C 2.653 178.471 175.800 0.031 0.000 1.090 284 F CA 1.175 59.191 58.000 0.027 0.000 1.307 284 F CB -0.167 38.847 39.000 0.023 0.000 1.019 284 F HN -0.047 nan 8.300 nan 0.000 0.489 285 R N 0.607 121.218 120.500 0.185 0.000 2.090 285 R HA -0.019 4.322 4.340 0.002 0.000 0.228 285 R C 2.281 178.571 176.300 -0.016 0.000 1.110 285 R CA 1.282 57.425 56.100 0.071 0.000 0.973 285 R CB -0.718 29.655 30.300 0.121 0.000 0.869 285 R HN 0.267 nan 8.270 nan 0.000 0.440 286 A N 1.538 124.359 122.820 0.001 0.000 1.859 286 A HA -0.216 4.105 4.320 0.002 0.000 0.217 286 A C 2.062 179.691 177.584 0.074 0.000 1.198 286 A CA 1.940 53.994 52.037 0.030 0.000 0.629 286 A CB -0.620 18.386 19.000 0.010 0.000 0.830 286 A HN 0.425 nan 8.150 nan 0.000 0.446 287 K N -0.307 120.082 120.400 -0.018 0.000 2.044 287 K HA -0.149 4.173 4.320 0.002 0.000 0.210 287 K C 2.354 178.873 176.600 -0.136 0.000 1.049 287 K CA 1.640 57.882 56.287 -0.075 0.000 0.927 287 K CB -0.308 32.115 32.500 -0.128 0.000 0.713 287 K HN 0.427 nan 8.250 nan 0.000 0.443 288 S N 0.553 116.100 115.700 -0.254 0.000 2.420 288 S HA -0.131 4.340 4.470 0.002 0.000 0.237 288 S C 1.609 176.162 174.600 -0.078 0.000 1.023 288 S CA 1.328 59.395 58.200 -0.222 0.000 0.991 288 S CB -0.058 62.993 63.200 -0.249 0.000 0.792 288 S HN 0.286 nan 8.310 nan 0.000 0.488 289 M N -0.638 118.964 119.600 0.003 0.000 2.371 289 M HA 0.222 4.703 4.480 0.002 0.000 0.246 289 M C 1.289 177.604 176.300 0.024 0.000 1.103 289 M CA 0.372 55.718 55.300 0.076 0.000 1.010 289 M CB 0.910 33.622 32.600 0.187 0.000 1.457 289 M HN 0.432 nan 8.290 nan 0.000 0.486 290 G N 0.117 108.892 108.800 -0.042 0.000 2.163 290 G HA2 -0.233 3.729 3.960 0.002 0.000 0.213 290 G HA3 -0.233 3.729 3.960 0.002 0.000 0.213 290 G C -0.525 174.201 174.900 -0.290 0.000 0.991 290 G CA -0.594 44.391 45.100 -0.192 0.000 0.653 290 G HN 0.421 nan 8.290 nan 0.000 0.518 291 Y N 1.029 121.309 120.300 -0.034 0.000 2.331 291 Y HA 0.637 5.188 4.550 0.002 0.000 0.338 291 Y C -0.138 175.749 175.900 -0.022 0.000 0.976 291 Y CA -1.404 56.683 58.100 -0.021 0.000 1.137 291 Y CB 1.833 40.281 38.460 -0.020 0.000 1.172 291 Y HN 0.055 nan 8.280 nan 0.000 0.478 292 D N 2.505 122.968 120.400 0.105 0.000 2.330 292 D HA 0.323 4.964 4.640 0.002 0.000 0.249 292 D C 0.609 176.955 176.300 0.077 0.000 1.306 292 D CA -0.221 53.818 54.000 0.065 0.000 0.956 292 D CB 1.319 42.133 40.800 0.024 0.000 1.261 292 D HN 0.627 nan 8.370 nan 0.000 0.544 293 A N 2.466 125.334 122.820 0.081 0.000 2.042 293 A HA -0.196 4.126 4.320 0.002 0.000 0.222 293 A C 1.898 179.547 177.584 0.108 0.000 1.167 293 A CA 2.106 54.193 52.037 0.084 0.000 0.649 293 A CB -0.378 18.654 19.000 0.052 0.000 0.809 293 A HN 0.563 nan 8.150 nan 0.000 0.457 294 T N -0.232 114.377 114.554 0.092 0.000 2.701 294 T HA -0.106 4.245 4.350 0.002 0.000 0.263 294 T C 1.978 176.784 174.700 0.175 0.000 1.040 294 T CA 1.743 63.922 62.100 0.131 0.000 1.147 294 T CB -0.211 68.709 68.868 0.087 0.000 0.865 294 T HN 0.425 nan 8.240 nan 0.000 0.426 295 K N 1.090 121.552 120.400 0.103 0.000 2.103 295 K HA -0.017 4.305 4.320 0.002 0.000 0.207 295 K C 2.517 179.161 176.600 0.074 0.000 1.048 295 K CA 1.250 57.579 56.287 0.070 0.000 0.930 295 K CB -1.043 31.475 32.500 0.031 0.000 0.716 295 K HN 0.245 nan 8.250 nan 0.000 0.444 296 T N 0.472 115.084 114.554 0.096 0.000 2.788 296 T HA -0.133 4.218 4.350 0.002 0.000 0.268 296 T C 1.493 176.272 174.700 0.131 0.000 1.044 296 T CA 1.317 63.476 62.100 0.097 0.000 1.139 296 T CB -0.355 68.574 68.868 0.102 0.000 0.867 296 T HN 0.278 nan 8.240 nan 0.000 0.454 297 F N 1.531 121.494 119.950 0.021 0.000 2.163 297 F HA -0.017 4.512 4.527 0.002 0.000 0.297 297 F C 2.262 178.071 175.800 0.015 0.000 1.094 297 F CA 1.208 59.220 58.000 0.020 0.000 1.290 297 F CB -0.060 38.952 39.000 0.020 0.000 1.017 297 F HN 0.121 nan 8.300 nan 0.000 0.483 298 E N 0.635 120.779 120.200 -0.092 0.000 2.017 298 E HA -0.256 4.095 4.350 0.002 0.000 0.193 298 E C 1.936 178.408 176.600 -0.214 0.000 0.997 298 E CA 1.349 57.619 56.400 -0.216 0.000 0.804 298 E CB -0.334 29.346 29.700 -0.033 0.000 0.757 298 E HN 0.111 nan 8.360 nan 0.000 0.448 299 K N 0.803 121.142 120.400 -0.102 0.000 2.589 299 K HA -0.144 4.178 4.320 0.002 0.000 0.195 299 K C 0.223 176.773 176.600 -0.083 0.000 1.040 299 K CA 0.869 57.108 56.287 -0.080 0.000 0.950 299 K CB -0.068 32.417 32.500 -0.026 0.000 0.781 299 K HN 0.145 nan 8.250 nan 0.000 0.486 300 N N 0.443 119.067 118.700 -0.126 0.000 2.143 300 N HA -0.038 4.703 4.740 0.002 0.000 0.229 300 N C 1.074 176.475 175.510 -0.182 0.000 1.294 300 N CA -0.084 52.925 53.050 -0.068 0.000 0.883 300 N CB 0.356 38.864 38.487 0.036 0.000 1.148 300 N HN 0.018 nan 8.380 nan 0.000 0.511 301 L N 2.366 123.375 121.223 -0.356 0.000 1.978 301 L HA -0.186 4.155 4.340 0.002 0.000 0.218 301 L C 1.650 178.393 176.870 -0.211 0.000 1.075 301 L CA 2.010 56.595 54.840 -0.425 0.000 0.767 301 L CB -0.816 40.957 42.059 -0.477 0.000 0.890 301 L HN 0.099 nan 8.230 nan 0.000 0.434 302 N N -0.905 117.675 118.700 -0.200 0.000 2.084 302 N HA -0.205 4.536 4.740 0.002 0.000 0.190 302 N C 1.835 177.298 175.510 -0.079 0.000 1.030 302 N CA 1.903 54.862 53.050 -0.153 0.000 0.849 302 N CB -0.637 37.729 38.487 -0.202 0.000 1.012 302 N HN 0.633 nan 8.380 nan 0.000 0.423 303 H N 0.110 119.157 119.070 -0.040 0.000 2.353 303 H HA -0.107 4.450 4.556 0.002 0.000 0.298 303 H C 2.020 177.357 175.328 0.014 0.000 1.103 303 H CA 1.189 57.230 56.048 -0.011 0.000 1.293 303 H CB -0.048 29.700 29.762 -0.023 0.000 1.372 303 H HN 0.077 nan 8.280 nan 0.000 0.501 304 L N 0.889 122.180 121.223 0.114 0.000 1.994 304 L HA -0.121 4.220 4.340 0.002 0.000 0.208 304 L C 2.003 178.939 176.870 0.109 0.000 1.071 304 L CA 1.486 56.379 54.840 0.089 0.000 0.745 304 L CB -0.642 41.450 42.059 0.055 0.000 0.892 304 L HN 0.267 nan 8.230 nan 0.000 0.431 305 I N -0.225 120.380 120.570 0.059 0.000 2.208 305 I HA -0.322 3.850 4.170 0.002 0.000 0.245 305 I C 2.467 178.625 176.117 0.067 0.000 1.097 305 I CA 1.632 62.964 61.300 0.052 0.000 1.363 305 I CB -0.525 37.483 38.000 0.013 0.000 1.051 305 I HN 0.392 nan 8.210 nan 0.000 0.413 306 E N -0.108 120.138 120.200 0.077 0.000 2.070 306 E HA -0.296 4.056 4.350 0.002 0.000 0.197 306 E C 2.211 178.867 176.600 0.094 0.000 1.004 306 E CA 1.384 57.833 56.400 0.080 0.000 0.805 306 E CB -0.231 29.529 29.700 0.101 0.000 0.744 306 E HN 0.513 nan 8.360 nan 0.000 0.451 307 H N 0.191 119.284 119.070 0.038 0.000 2.456 307 H HA -0.056 4.501 4.556 0.002 0.000 0.296 307 H C 1.560 176.904 175.328 0.027 0.000 1.079 307 H CA 1.122 57.189 56.048 0.031 0.000 1.322 307 H CB 0.358 30.141 29.762 0.035 0.000 1.388 307 H HN 0.095 nan 8.280 nan 0.000 0.538 308 N N 0.745 119.516 118.700 0.119 0.000 2.171 308 N HA -0.107 4.635 4.740 0.002 0.000 0.184 308 N C 1.802 177.321 175.510 0.015 0.000 1.021 308 N CA 0.968 54.061 53.050 0.071 0.000 0.854 308 N CB -0.196 38.338 38.487 0.078 0.000 0.994 308 N HN 0.557 nan 8.380 nan 0.000 0.426 309 E N 0.326 120.531 120.200 0.009 0.000 2.150 309 E HA -0.149 4.202 4.350 0.002 0.000 0.193 309 E C 1.002 177.580 176.600 -0.036 0.000 0.985 309 E CA 0.522 56.918 56.400 -0.007 0.000 0.814 309 E CB -0.031 29.669 29.700 0.001 0.000 0.752 309 E HN 0.263 nan 8.360 nan 0.000 0.466 310 E N 1.512 121.669 120.200 -0.072 0.000 2.527 310 E HA -0.091 4.260 4.350 0.002 0.000 0.204 310 E C -0.403 176.114 176.600 -0.139 0.000 1.132 310 E CA 0.539 56.860 56.400 -0.131 0.000 0.905 310 E CB -0.327 29.231 29.700 -0.237 0.000 0.875 310 E HN 0.149 nan 8.360 nan 0.000 0.548 311 T N -1.661 112.843 114.554 -0.083 0.000 2.874 311 T HA 0.340 4.692 4.350 0.002 0.000 0.321 311 T C -0.464 174.219 174.700 -0.029 0.000 1.075 311 T CA -1.039 61.029 62.100 -0.053 0.000 0.966 311 T CB 1.130 69.981 68.868 -0.028 0.000 1.001 311 T HN 0.055 nan 8.240 nan 0.000 0.476 312 D N 0.000 120.383 120.400 -0.028 0.000 6.856 312 D HA 0.000 4.641 4.640 0.002 0.000 0.175 312 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 312 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 312 D HN 0.000 nan 8.370 nan 0.000 0.683