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 1qdu_1_A DATA FIRST_RESID 149 DATA SEQUENCE LDKVYQMKSX XKPRGYCLII NNHNFASIRD RNGTHLDAGA LTTTFEELHF DATA SEQUENCE EIKPHHDCTV EQIYEILKIY QLMDXHSNMD CFICCILSHG DKGIIYGTDG DATA SEQUENCE XXXXXQEAPI YELTSQFTGL KCPSLAGKPK VFFIQACQGD NYQKGIPVET DATA SEQUENCE 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 149 L HA 0.000 nan 4.340 nan 0.000 0.249 149 L C 0.000 176.866 176.870 -0.007 0.000 1.165 149 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 149 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 150 D N 1.507 121.900 120.400 -0.012 0.000 2.997 150 D HA 0.213 4.853 4.640 -0.000 0.000 0.276 150 D C -1.612 174.668 176.300 -0.032 0.000 1.141 150 D CA -0.889 53.098 54.000 -0.021 0.000 0.727 150 D CB 0.582 41.369 40.800 -0.021 0.000 1.306 150 D HN 0.378 nan 8.370 nan 0.000 0.439 151 K N -0.133 120.236 120.400 -0.051 0.000 2.489 151 K HA 0.520 4.839 4.320 -0.000 0.000 0.278 151 K C -0.874 175.663 176.600 -0.106 0.000 1.000 151 K CA -0.075 56.167 56.287 -0.076 0.000 1.012 151 K CB 0.481 32.922 32.500 -0.099 0.000 0.903 151 K HN 0.406 nan 8.250 nan 0.000 0.485 152 V N 4.976 124.838 119.914 -0.087 0.000 2.823 152 V HA 0.260 4.380 4.120 -0.000 0.000 0.312 152 V C -0.906 175.161 176.094 -0.045 0.000 1.072 152 V CA -1.019 61.240 62.300 -0.068 0.000 0.937 152 V CB 1.504 33.334 31.823 0.011 0.000 1.013 152 V HN 0.558 nan 8.190 nan 0.000 0.430 153 Y N 2.303 122.626 120.300 0.039 0.000 2.544 153 Y HA 0.171 4.721 4.550 -0.000 0.000 0.330 153 Y C 0.853 176.780 175.900 0.044 0.000 1.136 153 Y CA 0.175 58.300 58.100 0.043 0.000 1.417 153 Y CB 0.359 38.851 38.460 0.053 0.000 1.229 153 Y HN 0.699 nan 8.280 nan 0.000 0.532 154 Q N 3.838 123.767 119.800 0.214 0.000 2.247 154 Q HA 0.081 4.421 4.340 -0.000 0.000 0.288 154 Q C -0.785 175.284 176.000 0.115 0.000 1.079 154 Q CA 0.397 56.276 55.803 0.127 0.000 0.932 154 Q CB 0.275 29.070 28.738 0.095 0.000 1.133 154 Q HN 0.570 nan 8.270 nan 0.000 0.377 155 M N 4.908 124.565 119.600 0.094 0.000 2.952 155 M HA 0.191 4.671 4.480 -0.000 0.000 0.259 155 M C -0.467 175.865 176.300 0.054 0.000 1.306 155 M CA 0.051 55.398 55.300 0.079 0.000 0.626 155 M CB 0.834 33.506 32.600 0.120 0.000 1.423 155 M HN 0.759 nan 8.290 nan 0.000 0.459 156 K N -0.128 120.288 120.400 0.028 0.000 2.262 156 K HA 0.137 4.456 4.320 -0.000 0.000 0.200 156 K C 1.196 177.787 176.600 -0.016 0.000 1.058 156 K CA 0.195 56.490 56.287 0.014 0.000 0.974 156 K CB 0.614 33.121 32.500 0.013 0.000 0.910 156 K HN 0.466 nan 8.250 nan 0.000 0.484 161 P HA 0.158 nan 4.420 nan 0.000 0.251 161 P C 0.232 177.346 177.300 -0.309 0.000 1.223 161 P CA 0.457 63.468 63.100 -0.149 0.000 0.796 161 P CB 0.510 32.122 31.700 -0.147 0.000 1.068 162 R N -1.832 118.472 120.500 -0.327 0.000 2.248 162 R HA -0.165 4.175 4.340 -0.000 0.000 0.154 162 R C 0.926 176.895 176.300 -0.551 0.000 0.881 162 R CA 1.781 57.580 56.100 -0.501 0.000 1.877 162 R CB -2.390 27.382 30.300 -0.880 0.000 0.832 162 R HN 0.513 nan 8.270 nan 0.000 0.665 163 G N -1.751 106.681 108.800 -0.614 0.000 2.336 163 G HA2 0.344 4.304 3.960 -0.000 0.000 0.300 163 G HA3 0.344 4.304 3.960 -0.000 0.000 0.300 163 G C -1.446 173.375 174.900 -0.131 0.000 1.375 163 G CA -0.623 44.284 45.100 -0.322 0.000 0.885 163 G HN 0.034 nan 8.290 nan 0.000 0.599 164 Y N -1.012 119.495 120.300 0.344 0.000 2.300 164 Y HA 0.557 5.107 4.550 -0.000 0.000 0.328 164 Y C 1.039 177.034 175.900 0.158 0.000 1.270 164 Y CA -0.810 57.478 58.100 0.315 0.000 1.352 164 Y CB 1.641 40.360 38.460 0.432 0.000 1.286 164 Y HN 0.679 nan 8.280 nan 0.000 0.536 165 C N 5.479 124.883 119.300 0.174 0.000 2.814 165 C HA 0.492 4.951 4.460 -0.000 0.000 0.269 165 C C -0.590 174.228 174.990 -0.288 0.000 1.090 165 C CA -1.079 57.797 59.018 -0.237 0.000 1.492 165 C CB -1.784 25.791 27.740 -0.274 0.000 1.825 165 C HN 0.706 nan 8.230 nan 0.000 0.442 166 L N 4.683 125.637 121.223 -0.448 0.000 2.483 166 L HA 0.335 4.675 4.340 -0.000 0.000 0.276 166 L C 0.220 176.924 176.870 -0.277 0.000 1.213 166 L CA 0.636 55.265 54.840 -0.353 0.000 0.843 166 L CB 0.621 42.434 42.059 -0.411 0.000 1.107 166 L HN 0.583 nan 8.230 nan 0.000 0.487 167 I N 4.265 124.743 120.570 -0.155 0.000 2.719 167 I HA 0.257 4.427 4.170 -0.000 0.000 0.275 167 I C -0.290 175.767 176.117 -0.099 0.000 1.228 167 I CA -0.208 61.013 61.300 -0.131 0.000 1.035 167 I CB 1.336 39.271 38.000 -0.109 0.000 1.286 167 I HN 0.447 nan 8.210 nan 0.000 0.531 168 I N 4.066 124.590 120.570 -0.077 0.000 2.347 168 I HA 0.053 4.223 4.170 -0.000 0.000 0.294 168 I C 0.330 176.428 176.117 -0.032 0.000 1.090 168 I CA 0.185 61.457 61.300 -0.047 0.000 1.314 168 I CB 0.310 38.286 38.000 -0.040 0.000 1.423 168 I HN 0.472 nan 8.210 nan 0.000 0.503 169 N N 6.531 125.204 118.700 -0.046 0.000 2.626 169 N HA 0.214 4.953 4.740 -0.000 0.000 0.242 169 N C -0.914 174.659 175.510 0.106 0.000 1.005 169 N CA -0.562 52.510 53.050 0.037 0.000 0.905 169 N CB 0.505 39.026 38.487 0.058 0.000 1.128 169 N HN 0.320 nan 8.380 nan 0.000 0.512 170 N N 1.603 120.368 118.700 0.109 0.000 2.499 170 N HA 0.150 4.890 4.740 -0.000 0.000 0.281 170 N C 0.089 175.738 175.510 0.232 0.000 1.098 170 N CA -0.030 53.072 53.050 0.086 0.000 0.979 170 N CB 1.355 39.877 38.487 0.059 0.000 1.121 170 N HN 0.801 nan 8.380 nan 0.000 0.466 171 H N 0.764 119.865 119.070 0.053 0.000 1.855 171 H HA 0.186 4.742 4.556 -0.000 0.000 0.178 171 H C -0.261 175.174 175.328 0.179 0.000 0.923 171 H CA -0.213 55.939 56.048 0.173 0.000 0.993 171 H CB 0.244 30.094 29.762 0.147 0.000 1.078 171 H HN 0.394 nan 8.280 nan 0.000 0.349 172 N N 1.155 120.030 118.700 0.292 0.000 2.415 172 N HA 0.007 4.746 4.740 -0.000 0.000 0.250 172 N C -1.188 174.295 175.510 -0.045 0.000 1.127 172 N CA -0.038 53.134 53.050 0.204 0.000 0.945 172 N CB -0.198 38.369 38.487 0.132 0.000 1.196 172 N HN 0.304 nan 8.380 nan 0.000 0.499 173 F N 1.580 121.558 119.950 0.047 0.000 2.730 173 F HA 0.342 4.869 4.527 -0.000 0.000 0.295 173 F C 1.255 177.074 175.800 0.032 0.000 1.143 173 F CA -0.561 57.459 58.000 0.035 0.000 1.367 173 F CB -0.151 38.872 39.000 0.038 0.000 0.970 173 F HN 0.475 nan 8.300 nan 0.000 0.514 174 A N 0.653 123.552 122.820 0.131 0.000 2.535 174 A HA 0.169 4.489 4.320 -0.000 0.000 0.290 174 A C 1.517 179.140 177.584 0.065 0.000 1.270 174 A CA 0.470 52.562 52.037 0.090 0.000 0.937 174 A CB -0.493 18.547 19.000 0.066 0.000 1.096 174 A HN 0.432 nan 8.150 nan 0.000 0.534 175 S N 2.324 118.000 115.700 -0.040 0.000 2.723 175 S HA 0.027 4.496 4.470 -0.000 0.000 0.231 175 S C 0.471 175.027 174.600 -0.073 0.000 0.967 175 S CA 0.069 58.243 58.200 -0.042 0.000 0.958 175 S CB -1.296 61.882 63.200 -0.038 0.000 0.778 175 S HN 0.646 nan 8.310 nan 0.000 0.537 176 I N 1.342 121.844 120.570 -0.113 0.000 2.741 176 I HA 0.195 4.365 4.170 -0.000 0.000 0.288 176 I C 0.906 176.980 176.117 -0.071 0.000 1.192 176 I CA -0.238 60.942 61.300 -0.201 0.000 1.426 176 I CB -0.082 37.740 38.000 -0.295 0.000 1.367 176 I HN 0.030 nan 8.210 nan 0.000 0.563 177 R N 3.723 124.185 120.500 -0.062 0.000 2.615 177 R HA 0.183 4.523 4.340 -0.000 0.000 0.270 177 R C -0.283 176.068 176.300 0.085 0.000 1.081 177 R CA -0.682 55.430 56.100 0.020 0.000 1.154 177 R CB 0.478 30.779 30.300 0.002 0.000 1.063 177 R HN 0.616 nan 8.270 nan 0.000 0.519 178 D N 1.508 121.936 120.400 0.047 0.000 2.362 178 D HA 0.021 4.661 4.640 -0.000 0.000 0.242 178 D C 0.190 176.387 176.300 -0.172 0.000 1.132 178 D CA 0.283 54.277 54.000 -0.010 0.000 0.907 178 D CB 0.724 41.498 40.800 -0.044 0.000 1.195 178 D HN 0.168 nan 8.370 nan 0.000 0.429 179 R N 2.111 122.422 120.500 -0.315 0.000 4.164 179 R HA 0.108 4.448 4.340 -0.000 0.000 0.195 179 R C -0.271 175.875 176.300 -0.256 0.000 1.712 179 R CA -0.280 55.658 56.100 -0.269 0.000 1.457 179 R CB -0.651 29.517 30.300 -0.219 0.000 1.387 179 R HN 0.281 nan 8.270 nan 0.000 0.785 180 N N 0.071 118.680 118.700 -0.152 0.000 2.458 180 N HA 0.106 4.846 4.740 -0.000 0.000 0.258 180 N C 1.157 176.648 175.510 -0.031 0.000 1.219 180 N CA 1.094 54.193 53.050 0.082 0.000 0.902 180 N CB 0.936 39.502 38.487 0.131 0.000 1.076 180 N HN 0.549 nan 8.380 nan 0.000 0.455 181 G N 0.237 108.867 108.800 -0.284 0.000 2.307 181 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.210 181 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.210 181 G C 1.131 175.687 174.900 -0.573 0.000 1.005 181 G CA 0.314 45.121 45.100 -0.488 0.000 0.634 181 G HN 0.562 nan 8.290 nan 0.000 0.496 182 T N 1.662 116.025 114.554 -0.317 0.000 2.720 182 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 182 T C 2.032 176.701 174.700 -0.052 0.000 1.037 182 T CA 2.110 64.158 62.100 -0.086 0.000 1.144 182 T CB -0.838 68.097 68.868 0.111 0.000 0.864 182 T HN 0.742 nan 8.240 nan 0.000 0.444 183 H N 2.317 121.460 119.070 0.121 0.000 2.297 183 H HA -0.129 4.427 4.556 -0.000 0.000 0.289 183 H C 2.232 177.594 175.328 0.056 0.000 1.105 183 H CA 1.497 57.592 56.048 0.079 0.000 1.219 183 H CB -1.355 28.433 29.762 0.044 0.000 1.351 183 H HN 0.256 nan 8.280 nan 0.000 0.481 184 L N 1.374 122.579 121.223 -0.030 0.000 2.042 184 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 184 L C 2.226 179.084 176.870 -0.021 0.000 1.076 184 L CA 1.716 56.544 54.840 -0.021 0.000 0.749 184 L CB -0.862 41.151 42.059 -0.075 0.000 0.893 184 L HN 0.171 nan 8.230 nan 0.000 0.432 185 D N -0.704 119.672 120.400 -0.040 0.000 2.097 185 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 185 D C 2.249 178.551 176.300 0.004 0.000 0.984 185 D CA 1.466 55.450 54.000 -0.027 0.000 0.826 185 D CB -0.143 40.640 40.800 -0.028 0.000 0.973 185 D HN 0.295 nan 8.370 nan 0.000 0.460 186 A N 0.679 123.522 122.820 0.039 0.000 1.902 186 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 186 A C 2.326 179.945 177.584 0.058 0.000 1.181 186 A CA 2.223 54.297 52.037 0.061 0.000 0.623 186 A CB -1.152 17.921 19.000 0.122 0.000 0.818 186 A HN 0.304 nan 8.150 nan 0.000 0.443 187 G N -0.434 108.402 108.800 0.060 0.000 2.511 187 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.216 187 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.216 187 G C 1.845 176.758 174.900 0.021 0.000 1.218 187 G CA 1.865 46.992 45.100 0.046 0.000 0.788 187 G HN 0.889 nan 8.290 nan 0.000 0.560 188 A N 0.305 123.125 122.820 -0.001 0.000 1.903 188 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 188 A C 2.427 179.989 177.584 -0.037 0.000 1.191 188 A CA 1.936 53.953 52.037 -0.034 0.000 0.638 188 A CB -0.585 18.383 19.000 -0.053 0.000 0.823 188 A HN 0.315 nan 8.150 nan 0.000 0.451 189 L N -0.543 120.682 121.223 0.004 0.000 1.970 189 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 189 L C 2.752 179.710 176.870 0.147 0.000 1.071 189 L CA 2.509 57.406 54.840 0.094 0.000 0.751 189 L CB -1.812 40.302 42.059 0.093 0.000 0.889 189 L HN 0.430 nan 8.230 nan 0.000 0.432 190 T N -0.629 113.980 114.554 0.093 0.000 2.565 190 T HA -0.264 4.086 4.350 -0.000 0.000 0.265 190 T C 1.775 176.524 174.700 0.082 0.000 1.082 190 T CA 2.459 64.614 62.100 0.093 0.000 1.173 190 T CB -0.329 68.579 68.868 0.066 0.000 0.864 190 T HN 0.454 nan 8.240 nan 0.000 0.425 191 T N 1.913 116.486 114.554 0.032 0.000 2.569 191 T HA -0.184 4.166 4.350 -0.000 0.000 0.263 191 T C 2.366 177.040 174.700 -0.044 0.000 1.074 191 T CA 2.503 64.604 62.100 0.001 0.000 1.176 191 T CB -1.252 67.603 68.868 -0.022 0.000 0.863 191 T HN 0.745 nan 8.240 nan 0.000 0.410 192 T N 0.580 115.056 114.554 -0.131 0.000 2.721 192 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 192 T C 1.603 176.074 174.700 -0.382 0.000 1.038 192 T CA 1.419 63.341 62.100 -0.297 0.000 1.145 192 T CB -0.808 67.788 68.868 -0.454 0.000 0.858 192 T HN 0.304 nan 8.240 nan 0.000 0.459 193 F N 1.105 121.000 119.950 -0.092 0.000 2.698 193 F HA 0.398 4.925 4.527 -0.000 0.000 0.295 193 F C 2.457 178.284 175.800 0.044 0.000 1.124 193 F CA -0.300 57.645 58.000 -0.092 0.000 1.426 193 F CB -0.185 38.701 39.000 -0.189 0.000 1.120 193 F HN 0.224 nan 8.300 nan 0.000 0.583 194 E N 0.628 120.932 120.200 0.172 0.000 2.016 194 E HA -0.166 4.183 4.350 -0.000 0.000 0.190 194 E C 1.881 178.538 176.600 0.096 0.000 0.985 194 E CA 1.213 57.708 56.400 0.158 0.000 0.802 194 E CB -0.044 29.720 29.700 0.106 0.000 0.762 194 E HN 0.388 nan 8.360 nan 0.000 0.448 195 E N 0.191 120.393 120.200 0.003 0.000 2.333 195 E HA -0.192 4.157 4.350 -0.000 0.000 0.200 195 E C 1.476 177.903 176.600 -0.289 0.000 1.010 195 E CA 0.543 56.889 56.400 -0.090 0.000 0.841 195 E CB -0.045 29.597 29.700 -0.097 0.000 0.757 195 E HN 0.327 nan 8.360 nan 0.000 0.508 196 L N 0.676 121.802 121.223 -0.161 0.000 2.685 196 L HA 0.078 4.418 4.340 -0.000 0.000 0.233 196 L C -0.408 176.460 176.870 -0.004 0.000 1.173 196 L CA -0.228 54.526 54.840 -0.143 0.000 0.961 196 L CB -0.173 41.944 42.059 0.096 0.000 1.217 196 L HN 0.196 nan 8.230 nan 0.000 0.478 197 H N -2.300 116.895 119.070 0.209 0.000 2.819 197 H HA -0.180 4.376 4.556 -0.000 0.000 0.315 197 H C -0.526 174.843 175.328 0.069 0.000 1.242 197 H CA 0.566 56.684 56.048 0.116 0.000 1.157 197 H CB -2.366 27.415 29.762 0.032 0.000 1.451 197 H HN 0.136 nan 8.280 nan 0.000 0.430 198 F N 0.179 120.222 119.950 0.155 0.000 2.507 198 F HA 0.349 4.876 4.527 -0.000 0.000 0.327 198 F C 0.899 176.771 175.800 0.120 0.000 1.068 198 F CA -0.621 57.448 58.000 0.116 0.000 0.965 198 F CB 1.550 40.618 39.000 0.114 0.000 1.192 198 F HN 0.027 nan 8.300 nan 0.000 0.476 199 E N 3.838 124.203 120.200 0.275 0.000 2.035 199 E HA 0.249 4.599 4.350 -0.000 0.000 0.271 199 E C -0.679 176.112 176.600 0.318 0.000 0.953 199 E CA -0.653 55.916 56.400 0.281 0.000 0.777 199 E CB 0.459 30.341 29.700 0.304 0.000 1.104 199 E HN 0.303 nan 8.360 nan 0.000 0.408 200 I N 3.413 124.112 120.570 0.215 0.000 2.752 200 I HA 0.005 4.175 4.170 -0.000 0.000 0.287 200 I C 0.476 176.651 176.117 0.098 0.000 1.188 200 I CA 0.475 61.852 61.300 0.128 0.000 1.427 200 I CB -0.071 37.985 38.000 0.093 0.000 1.365 200 I HN 0.333 nan 8.210 nan 0.000 0.585 201 K N 5.676 126.090 120.400 0.023 0.000 2.814 201 K HA 0.395 4.715 4.320 -0.000 0.000 0.205 201 K C -2.632 173.920 176.600 -0.081 0.000 1.093 201 K CA -1.546 54.736 56.287 -0.009 0.000 1.035 201 K CB 1.599 34.113 32.500 0.023 0.000 1.220 201 K HN 0.251 nan 8.250 nan 0.000 0.576 202 P HA 0.241 nan 4.420 nan 0.000 0.274 202 P C -0.657 176.306 177.300 -0.562 0.000 1.246 202 P CA 0.032 62.971 63.100 -0.268 0.000 0.795 202 P CB 0.800 32.398 31.700 -0.170 0.000 1.006 203 H N -0.006 118.806 119.070 -0.430 0.000 3.086 203 H HA 0.300 4.856 4.556 -0.000 0.000 0.353 203 H C -0.550 174.472 175.328 -0.511 0.000 1.134 203 H CA -0.286 55.578 56.048 -0.308 0.000 1.248 203 H CB 1.472 31.156 29.762 -0.129 0.000 1.878 203 H HN 0.611 nan 8.280 nan 0.000 0.527 204 H N 1.468 120.593 119.070 0.093 0.000 2.622 204 H HA 0.097 4.653 4.556 -0.000 0.000 0.363 204 H C -0.428 174.913 175.328 0.021 0.000 1.151 204 H CA -0.600 55.475 56.048 0.046 0.000 1.184 204 H CB 1.779 31.548 29.762 0.012 0.000 1.643 204 H HN 0.632 nan 8.280 nan 0.000 0.531 205 D N 1.198 121.663 120.400 0.107 0.000 3.003 205 D HA -0.147 4.493 4.640 -0.000 0.000 0.223 205 D C -0.466 175.814 176.300 -0.033 0.000 1.204 205 D CA 0.621 54.611 54.000 -0.016 0.000 0.828 205 D CB -1.420 39.374 40.800 -0.010 0.000 0.918 205 D HN 0.390 nan 8.370 nan 0.000 0.401 206 C N 1.164 120.438 119.300 -0.044 0.000 2.329 206 C HA 0.590 5.050 4.460 -0.000 0.000 0.329 206 C C 1.440 176.401 174.990 -0.049 0.000 1.275 206 C CA -0.886 58.114 59.018 -0.030 0.000 1.726 206 C CB 0.888 28.617 27.740 -0.018 0.000 2.291 206 C HN 0.588 nan 8.230 nan 0.000 0.514 207 T N -0.032 114.507 114.554 -0.025 0.000 2.701 207 T HA 0.178 4.527 4.350 -0.000 0.000 0.303 207 T C 1.257 175.964 174.700 0.011 0.000 1.030 207 T CA -0.362 61.738 62.100 -0.001 0.000 1.010 207 T CB 0.423 69.303 68.868 0.021 0.000 1.007 207 T HN 0.391 nan 8.240 nan 0.000 0.532 208 V N 0.786 120.727 119.914 0.045 0.000 2.343 208 V HA -0.126 3.994 4.120 -0.000 0.000 0.247 208 V C 2.868 179.000 176.094 0.064 0.000 1.051 208 V CA 2.360 64.673 62.300 0.023 0.000 1.036 208 V CB -1.001 30.884 31.823 0.103 0.000 0.654 208 V HN 1.054 nan 8.190 nan 0.000 0.451 209 E N -0.368 119.911 120.200 0.132 0.000 2.058 209 E HA -0.310 4.039 4.350 -0.000 0.000 0.194 209 E C 2.262 178.934 176.600 0.120 0.000 0.997 209 E CA 1.757 58.261 56.400 0.174 0.000 0.801 209 E CB -0.102 29.667 29.700 0.114 0.000 0.746 209 E HN 0.665 nan 8.360 nan 0.000 0.450 210 Q N 0.221 120.055 119.800 0.056 0.000 2.096 210 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 210 Q C 2.330 178.327 176.000 -0.004 0.000 0.982 210 Q CA 1.885 57.703 55.803 0.025 0.000 0.850 210 Q CB -0.099 28.645 28.738 0.011 0.000 0.901 210 Q HN 0.443 nan 8.270 nan 0.000 0.422 211 I N -0.497 120.046 120.570 -0.044 0.000 2.163 211 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 211 I C 1.864 177.941 176.117 -0.065 0.000 1.085 211 I CA 1.488 62.723 61.300 -0.108 0.000 1.347 211 I CB -0.675 37.198 38.000 -0.212 0.000 1.044 211 I HN 0.259 nan 8.210 nan 0.000 0.408 212 Y N 1.255 121.577 120.300 0.037 0.000 2.114 212 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 212 Y C 2.679 178.593 175.900 0.023 0.000 1.143 212 Y CA 1.470 59.592 58.100 0.037 0.000 1.135 212 Y CB -0.840 37.635 38.460 0.024 0.000 0.980 212 Y HN 0.172 nan 8.280 nan 0.000 0.499 213 E N 0.131 120.435 120.200 0.174 0.000 2.108 213 E HA -0.258 4.092 4.350 -0.000 0.000 0.203 213 E C 2.126 178.766 176.600 0.066 0.000 1.022 213 E CA 2.049 58.502 56.400 0.088 0.000 0.823 213 E CB -0.407 29.326 29.700 0.054 0.000 0.744 213 E HN 0.423 nan 8.360 nan 0.000 0.456 214 I N 0.399 120.993 120.570 0.041 0.000 2.179 214 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 214 I C 2.312 178.561 176.117 0.221 0.000 1.088 214 I CA 0.949 62.273 61.300 0.039 0.000 1.357 214 I CB -0.283 37.624 38.000 -0.155 0.000 1.051 214 I HN 0.187 nan 8.210 nan 0.000 0.409 215 L N 0.656 122.015 121.223 0.228 0.000 2.083 215 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 215 L C 2.601 179.572 176.870 0.169 0.000 1.083 215 L CA 1.361 56.423 54.840 0.369 0.000 0.752 215 L CB -0.608 41.684 42.059 0.387 0.000 0.899 215 L HN 0.243 nan 8.230 nan 0.000 0.433 216 K N 0.750 121.201 120.400 0.085 0.000 2.211 216 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 216 K C 1.935 178.513 176.600 -0.036 0.000 1.047 216 K CA 1.095 57.370 56.287 -0.020 0.000 0.935 216 K CB 0.003 32.502 32.500 -0.002 0.000 0.728 216 K HN 0.247 nan 8.250 nan 0.000 0.452 217 I N -0.080 120.494 120.570 0.007 0.000 2.094 217 I HA -0.274 3.896 4.170 -0.000 0.000 0.234 217 I C 1.664 177.693 176.117 -0.147 0.000 1.063 217 I CA 1.306 62.538 61.300 -0.113 0.000 1.328 217 I CB -0.387 37.493 38.000 -0.200 0.000 1.058 217 I HN 0.152 nan 8.210 nan 0.000 0.400 218 Y N 0.620 120.967 120.300 0.079 0.000 2.483 218 Y HA -0.241 4.309 4.550 -0.000 0.000 0.291 218 Y C 2.603 178.604 175.900 0.168 0.000 1.143 218 Y CA 0.996 59.210 58.100 0.190 0.000 1.289 218 Y CB -0.464 38.199 38.460 0.339 0.000 0.983 218 Y HN 0.309 nan 8.280 nan 0.000 0.556 219 Q N 0.529 120.308 119.800 -0.035 0.000 2.230 219 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 219 Q C 1.564 177.477 176.000 -0.145 0.000 0.963 219 Q CA 1.179 56.737 55.803 -0.409 0.000 0.866 219 Q CB -0.080 28.311 28.738 -0.579 0.000 0.931 219 Q HN 0.557 nan 8.270 nan 0.000 0.452 220 L N 0.023 121.194 121.223 -0.086 0.000 2.585 220 L HA 0.185 4.525 4.340 -0.000 0.000 0.226 220 L C 1.292 178.125 176.870 -0.061 0.000 1.113 220 L CA -0.262 54.535 54.840 -0.071 0.000 0.876 220 L CB 0.088 42.096 42.059 -0.085 0.000 1.072 220 L HN 0.160 nan 8.230 nan 0.000 0.468 221 M N -0.175 119.385 119.600 -0.067 0.000 2.103 221 M HA 0.042 4.521 4.480 -0.000 0.000 0.291 221 M C 0.089 176.305 176.300 -0.141 0.000 1.216 221 M CA 0.430 55.627 55.300 -0.173 0.000 1.132 221 M CB 0.515 32.900 32.600 -0.359 0.000 1.396 221 M HN -0.081 nan 8.290 nan 0.000 0.479 225 S N 1.113 116.858 115.700 0.074 0.000 2.392 225 S HA -0.143 4.327 4.470 -0.000 0.000 0.232 225 S C 1.768 176.382 174.600 0.022 0.000 1.041 225 S CA 1.528 59.754 58.200 0.043 0.000 1.026 225 S CB 0.019 63.232 63.200 0.022 0.000 0.845 225 S HN 0.393 nan 8.310 nan 0.000 0.465 226 N N -0.048 118.652 118.700 0.001 0.000 2.280 226 N HA 0.195 4.935 4.740 -0.000 0.000 0.192 226 N C -0.255 175.232 175.510 -0.038 0.000 1.109 226 N CA 0.273 53.311 53.050 -0.020 0.000 0.855 226 N CB 0.072 38.539 38.487 -0.033 0.000 0.974 226 N HN 0.299 nan 8.380 nan 0.000 0.482 227 M N 0.039 119.627 119.600 -0.020 0.000 2.288 227 M HA 0.167 4.646 4.480 -0.000 0.000 0.334 227 M C 0.598 176.886 176.300 -0.019 0.000 1.150 227 M CA -0.044 55.231 55.300 -0.043 0.000 1.118 227 M CB 0.937 33.551 32.600 0.024 0.000 1.501 227 M HN -0.163 nan 8.290 nan 0.000 0.462 228 D N -0.021 120.343 120.400 -0.060 0.000 2.423 228 D HA 0.164 4.804 4.640 -0.000 0.000 0.208 228 D C -0.045 176.245 176.300 -0.016 0.000 1.068 228 D CA 0.422 54.404 54.000 -0.030 0.000 0.860 228 D CB 0.872 41.648 40.800 -0.040 0.000 0.992 228 D HN 0.631 nan 8.370 nan 0.000 0.504 229 C N -0.624 118.672 119.300 -0.008 0.000 3.295 229 C HA 0.694 5.154 4.460 -0.000 0.000 0.341 229 C C -2.178 172.929 174.990 0.195 0.000 1.418 229 C CA -0.965 58.095 59.018 0.070 0.000 1.240 229 C CB 0.751 28.590 27.740 0.166 0.000 1.562 229 C HN 0.027 nan 8.230 nan 0.000 0.457 230 F N 3.016 122.951 119.950 -0.024 0.000 2.588 230 F HA 0.829 5.356 4.527 -0.000 0.000 0.318 230 F C -1.253 174.379 175.800 -0.280 0.000 1.155 230 F CA -0.967 56.972 58.000 -0.101 0.000 0.967 230 F CB 1.169 40.011 39.000 -0.264 0.000 1.236 230 F HN 0.613 nan 8.300 nan 0.000 0.455 231 I N 6.031 125.960 120.570 -1.068 0.000 2.498 231 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 231 I C -1.212 173.992 176.117 -1.522 0.000 1.032 231 I CA -0.928 59.639 61.300 -1.221 0.000 1.073 231 I CB 1.921 39.309 38.000 -1.019 0.000 1.251 231 I HN 0.743 nan 8.210 nan 0.000 0.426 232 C N 6.687 125.074 119.300 -1.522 0.000 2.397 232 C HA 0.700 5.160 4.460 -0.000 0.000 0.325 232 C C -0.186 174.408 174.990 -0.661 0.000 1.201 232 C CA -0.388 57.927 59.018 -1.171 0.000 1.377 232 C CB -0.350 26.563 27.740 -1.379 0.000 2.038 232 C HN 0.919 nan 8.230 nan 0.000 0.457 233 C N 6.405 125.476 119.300 -0.381 0.000 2.355 233 C HA 0.706 5.165 4.460 -0.000 0.000 0.332 233 C C -0.197 174.744 174.990 -0.081 0.000 1.255 233 C CA -0.581 58.353 59.018 -0.141 0.000 1.792 233 C CB 0.164 27.845 27.740 -0.098 0.000 2.300 233 C HN 0.805 nan 8.230 nan 0.000 0.515 234 I N 3.313 123.881 120.570 -0.002 0.000 2.499 234 I HA 0.472 4.642 4.170 -0.000 0.000 0.288 234 I C -0.913 175.229 176.117 0.041 0.000 1.048 234 I CA -0.382 60.929 61.300 0.017 0.000 1.062 234 I CB 1.392 39.415 38.000 0.039 0.000 1.238 234 I HN 0.459 nan 8.210 nan 0.000 0.426 235 L N 5.479 126.728 121.223 0.044 0.000 2.372 235 L HA 0.735 5.075 4.340 -0.000 0.000 0.274 235 L C -0.258 176.665 176.870 0.088 0.000 0.988 235 L CA -0.275 54.597 54.840 0.054 0.000 0.833 235 L CB 1.642 43.727 42.059 0.042 0.000 1.236 235 L HN 0.691 nan 8.230 nan 0.000 0.410 236 S N 0.425 116.181 115.700 0.094 0.000 2.656 236 S HA 0.457 4.927 4.470 -0.000 0.000 0.265 236 S C -1.193 173.453 174.600 0.077 0.000 1.132 236 S CA -0.716 57.578 58.200 0.157 0.000 0.819 236 S CB 1.183 64.554 63.200 0.285 0.000 1.119 236 S HN 0.626 nan 8.310 nan 0.000 0.476 237 H N 0.016 119.126 119.070 0.066 0.000 2.581 237 H HA 0.740 5.296 4.556 -0.000 0.000 0.369 237 H C 0.825 176.295 175.328 0.237 0.000 1.351 237 H CA 0.793 56.833 56.048 -0.013 0.000 1.434 237 H CB 0.754 30.340 29.762 -0.294 0.000 1.558 237 H HN 1.036 nan 8.280 nan 0.000 0.608 238 G N -0.600 108.454 108.800 0.424 0.000 2.430 238 G HA2 0.334 4.294 3.960 -0.000 0.000 0.300 238 G HA3 0.334 4.294 3.960 -0.000 0.000 0.300 238 G C -1.479 173.487 174.900 0.110 0.000 1.330 238 G CA -0.392 44.825 45.100 0.195 0.000 0.813 238 G HN 0.536 nan 8.290 nan 0.000 0.487 239 D N -0.897 119.465 120.400 -0.064 0.000 2.759 239 D HA 0.295 4.935 4.640 -0.000 0.000 0.321 239 D C -0.303 175.965 176.300 -0.054 0.000 1.267 239 D CA -0.547 53.434 54.000 -0.031 0.000 0.933 239 D CB 1.522 42.309 40.800 -0.022 0.000 1.431 239 D HN 0.648 nan 8.370 nan 0.000 0.504 240 K N 0.520 120.899 120.400 -0.036 0.000 2.364 240 K HA 0.154 4.474 4.320 -0.000 0.000 0.265 240 K C 0.817 177.393 176.600 -0.040 0.000 1.189 240 K CA 0.841 57.109 56.287 -0.032 0.000 1.224 240 K CB -1.070 31.415 32.500 -0.025 0.000 0.813 240 K HN 0.611 nan 8.250 nan 0.000 0.490 241 G N 3.133 111.915 108.800 -0.029 0.000 2.258 241 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.274 241 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.274 241 G C 0.030 174.910 174.900 -0.034 0.000 1.021 241 G CA 0.868 45.955 45.100 -0.022 0.000 0.798 241 G HN 0.977 nan 8.290 nan 0.000 0.507 242 I N -4.054 116.472 120.570 -0.073 0.000 3.095 242 I HA 0.876 5.046 4.170 -0.000 0.000 0.310 242 I C -0.842 175.189 176.117 -0.143 0.000 1.196 242 I CA -1.966 59.264 61.300 -0.117 0.000 0.985 242 I CB 1.648 39.526 38.000 -0.204 0.000 1.250 242 I HN -0.120 nan 8.210 nan 0.000 0.446 243 I N 2.682 123.171 120.570 -0.134 0.000 2.797 243 I HA 0.510 4.680 4.170 -0.000 0.000 0.307 243 I C -1.133 174.927 176.117 -0.095 0.000 1.033 243 I CA -1.035 60.229 61.300 -0.060 0.000 1.071 243 I CB 1.790 39.789 38.000 -0.002 0.000 1.255 243 I HN 0.454 nan 8.210 nan 0.000 0.445 244 Y N 2.343 122.722 120.300 0.132 0.000 2.341 244 Y HA 0.625 5.175 4.550 -0.000 0.000 0.337 244 Y C 0.847 176.876 175.900 0.215 0.000 1.014 244 Y CA -0.609 57.606 58.100 0.192 0.000 1.111 244 Y CB 1.653 40.277 38.460 0.273 0.000 1.194 244 Y HN 0.646 nan 8.280 nan 0.000 0.462 245 G N 0.679 109.689 108.800 0.350 0.000 2.606 245 G HA2 0.097 4.057 3.960 -0.000 0.000 0.252 245 G HA3 0.097 4.057 3.960 -0.000 0.000 0.252 245 G C 0.824 175.804 174.900 0.134 0.000 1.206 245 G CA -0.364 44.838 45.100 0.170 0.000 0.861 245 G HN 0.649 nan 8.290 nan 0.000 0.561 246 T N -0.459 114.015 114.554 -0.132 0.000 3.228 246 T HA -0.047 4.303 4.350 -0.000 0.000 0.261 246 T C 1.235 175.816 174.700 -0.198 0.000 1.171 246 T CA 1.441 63.242 62.100 -0.498 0.000 1.056 246 T CB -0.282 68.296 68.868 -0.484 0.000 0.938 246 T HN 0.667 nan 8.240 nan 0.000 0.539 247 D N -1.016 119.385 120.400 0.001 0.000 2.469 247 D HA 0.348 4.988 4.640 -0.000 0.000 0.213 247 D C 0.989 177.357 176.300 0.113 0.000 1.135 247 D CA 0.299 54.329 54.000 0.050 0.000 0.834 247 D CB -0.165 40.663 40.800 0.046 0.000 1.009 247 D HN 0.430 nan 8.370 nan 0.000 0.507 255 E N -0.098 120.195 120.200 0.155 0.000 2.299 255 E HA 0.931 5.281 4.350 -0.000 0.000 0.265 255 E C -1.095 175.524 176.600 0.033 0.000 0.911 255 E CA -1.265 55.141 56.400 0.010 0.000 0.789 255 E CB 2.360 31.953 29.700 -0.177 0.000 1.246 255 E HN 0.485 nan 8.360 nan 0.000 0.427 256 A N 2.550 125.356 122.820 -0.024 0.000 2.385 256 A HA 0.520 4.840 4.320 -0.000 0.000 0.290 256 A C -2.672 174.922 177.584 0.018 0.000 1.094 256 A CA -1.771 50.286 52.037 0.033 0.000 0.729 256 A CB 0.962 19.884 19.000 -0.130 0.000 1.194 256 A HN 0.407 nan 8.150 nan 0.000 0.442 257 P HA 0.005 nan 4.420 nan 0.000 0.264 257 P C 1.141 178.485 177.300 0.073 0.000 1.183 257 P CA -0.154 62.987 63.100 0.069 0.000 0.763 257 P CB 0.449 32.221 31.700 0.121 0.000 0.807 258 I N 1.829 122.426 120.570 0.044 0.000 2.208 258 I HA -0.275 3.894 4.170 -0.000 0.000 0.245 258 I C 2.047 178.179 176.117 0.025 0.000 1.097 258 I CA 2.011 63.322 61.300 0.019 0.000 1.363 258 I CB -1.308 36.697 38.000 0.008 0.000 1.051 258 I HN 0.443 nan 8.210 nan 0.000 0.413 259 Y N 2.391 122.667 120.300 -0.039 0.000 2.151 259 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 259 Y C 2.609 178.507 175.900 -0.005 0.000 1.166 259 Y CA 1.844 59.920 58.100 -0.040 0.000 1.163 259 Y CB -0.060 38.385 38.460 -0.025 0.000 0.974 259 Y HN 0.175 nan 8.280 nan 0.000 0.511 260 E N 0.350 120.639 120.200 0.148 0.000 2.038 260 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 260 E C 2.328 178.988 176.600 0.099 0.000 1.000 260 E CA 1.757 58.246 56.400 0.148 0.000 0.803 260 E CB -0.658 29.242 29.700 0.333 0.000 0.750 260 E HN 0.552 nan 8.360 nan 0.000 0.448 261 L N 0.257 121.540 121.223 0.099 0.000 1.994 261 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 261 L C 2.710 179.594 176.870 0.023 0.000 1.071 261 L CA 1.561 56.472 54.840 0.119 0.000 0.745 261 L CB -1.111 40.993 42.059 0.074 0.000 0.892 261 L HN 0.131 nan 8.230 nan 0.000 0.431 262 T N -0.174 114.208 114.554 -0.287 0.000 2.684 262 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 262 T C 1.979 176.464 174.700 -0.358 0.000 1.036 262 T CA 1.900 63.628 62.100 -0.620 0.000 1.148 262 T CB -0.201 68.299 68.868 -0.614 0.000 0.863 262 T HN 0.532 nan 8.240 nan 0.000 0.436 263 S N 0.255 115.689 115.700 -0.443 0.000 2.595 263 S HA -0.024 4.446 4.470 -0.000 0.000 0.235 263 S C 1.772 176.274 174.600 -0.163 0.000 0.974 263 S CA 0.836 58.788 58.200 -0.414 0.000 0.942 263 S CB -0.306 62.434 63.200 -0.767 0.000 0.766 263 S HN 0.483 nan 8.310 nan 0.000 0.536 264 Q N -0.135 119.643 119.800 -0.036 0.000 2.269 264 Q HA 0.243 4.583 4.340 -0.000 0.000 0.201 264 Q C 0.003 175.846 176.000 -0.263 0.000 0.946 264 Q CA 0.976 56.701 55.803 -0.130 0.000 0.877 264 Q CB 0.009 28.654 28.738 -0.156 0.000 0.963 264 Q HN 0.738 nan 8.270 nan 0.000 0.472 265 F N 0.306 120.248 119.950 -0.012 0.000 2.925 265 F HA 0.226 4.753 4.527 -0.000 0.000 0.302 265 F C 0.827 176.608 175.800 -0.030 0.000 1.189 265 F CA -0.426 57.568 58.000 -0.010 0.000 1.346 265 F CB -0.539 38.500 39.000 0.065 0.000 0.954 265 F HN -0.082 nan 8.300 nan 0.000 0.506 266 T N -2.333 112.259 114.554 0.064 0.000 2.681 266 T HA 0.221 4.571 4.350 -0.000 0.000 0.333 266 T C 1.795 176.515 174.700 0.033 0.000 1.049 266 T CA 0.177 62.296 62.100 0.031 0.000 1.002 266 T CB 0.563 69.427 68.868 -0.008 0.000 1.161 266 T HN 0.279 nan 8.240 nan 0.000 0.519 267 G N -0.594 108.221 108.800 0.025 0.000 2.430 267 G HA2 0.057 4.017 3.960 -0.000 0.000 0.216 267 G HA3 0.057 4.017 3.960 -0.000 0.000 0.216 267 G C 1.562 176.471 174.900 0.014 0.000 1.146 267 G CA 0.374 45.490 45.100 0.025 0.000 0.793 267 G HN 0.630 nan 8.290 nan 0.000 0.537 268 L N -0.140 121.086 121.223 0.005 0.000 2.049 268 L HA 0.061 4.400 4.340 -0.000 0.000 0.203 268 L C 2.902 179.762 176.870 -0.017 0.000 1.074 268 L CA 0.883 55.721 54.840 -0.003 0.000 0.749 268 L CB -0.329 41.727 42.059 -0.005 0.000 0.907 268 L HN 0.075 nan 8.230 nan 0.000 0.439 269 K N -0.673 119.708 120.400 -0.031 0.000 2.152 269 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 269 K C 0.780 177.339 176.600 -0.069 0.000 1.048 269 K CA 1.101 57.349 56.287 -0.064 0.000 0.933 269 K CB -0.064 32.378 32.500 -0.096 0.000 0.721 269 K HN 0.339 nan 8.250 nan 0.000 0.447 270 C N 1.834 121.112 119.300 -0.036 0.000 3.517 270 C HA 0.314 4.774 4.460 -0.000 0.000 0.202 270 C C -1.964 173.041 174.990 0.025 0.000 1.370 270 C CA -1.783 57.229 59.018 -0.011 0.000 1.308 270 C CB 0.481 28.208 27.740 -0.022 0.000 1.840 270 C HN 0.165 nan 8.230 nan 0.000 0.525 271 P HA -0.136 nan 4.420 nan 0.000 0.221 271 P C 1.519 178.846 177.300 0.045 0.000 1.145 271 P CA 1.802 64.920 63.100 0.029 0.000 0.795 271 P CB -0.008 31.704 31.700 0.020 0.000 0.775 272 S N -1.681 114.059 115.700 0.066 0.000 2.595 272 S HA -0.009 4.460 4.470 -0.000 0.000 0.235 272 S C 1.613 176.279 174.600 0.110 0.000 0.974 272 S CA 0.398 58.655 58.200 0.095 0.000 0.942 272 S CB -1.039 62.237 63.200 0.125 0.000 0.766 272 S HN 0.146 nan 8.310 nan 0.000 0.536 273 L N 0.091 121.352 121.223 0.063 0.000 2.840 273 L HA 0.469 4.809 4.340 -0.000 0.000 0.249 273 L C 1.122 178.007 176.870 0.025 0.000 1.119 273 L CA 0.031 54.880 54.840 0.015 0.000 0.930 273 L CB -0.028 41.986 42.059 -0.075 0.000 1.295 273 L HN 0.360 nan 8.230 nan 0.000 0.534 274 A N 0.241 123.083 122.820 0.037 0.000 2.598 274 A HA 0.278 4.598 4.320 -0.000 0.000 0.239 274 A C 1.471 179.086 177.584 0.052 0.000 1.032 274 A CA 1.117 53.179 52.037 0.042 0.000 0.760 274 A CB -0.473 18.550 19.000 0.039 0.000 0.946 274 A HN 0.704 nan 8.150 nan 0.000 0.512 275 G N 1.891 110.731 108.800 0.066 0.000 2.199 275 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 275 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 275 G C 0.209 175.176 174.900 0.111 0.000 0.982 275 G CA 0.753 45.915 45.100 0.104 0.000 0.632 275 G HN 0.923 nan 8.290 nan 0.000 0.529 276 K N 1.420 121.833 120.400 0.020 0.000 2.156 276 K HA 0.521 4.841 4.320 -0.000 0.000 0.254 276 K C -2.676 173.794 176.600 -0.218 0.000 0.950 276 K CA -2.037 54.200 56.287 -0.083 0.000 0.849 276 K CB 2.413 34.894 32.500 -0.032 0.000 1.100 276 K HN 0.036 nan 8.250 nan 0.000 0.434 277 P HA 0.021 nan 4.420 nan 0.000 0.267 277 P C -1.224 175.978 177.300 -0.163 0.000 1.205 277 P CA 0.015 62.842 63.100 -0.455 0.000 0.765 277 P CB 0.382 31.718 31.700 -0.607 0.000 0.828 278 K N 2.418 122.769 120.400 -0.081 0.000 2.521 278 K HA 0.437 4.757 4.320 -0.000 0.000 0.248 278 K C -0.666 175.927 176.600 -0.012 0.000 0.978 278 K CA -0.839 55.466 56.287 0.031 0.000 0.947 278 K CB 1.581 34.192 32.500 0.186 0.000 1.165 278 K HN 0.180 nan 8.250 nan 0.000 0.445 279 V N 3.668 123.416 119.914 -0.276 0.000 2.532 279 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 279 V C -0.642 175.004 176.094 -0.747 0.000 1.041 279 V CA -0.675 61.367 62.300 -0.431 0.000 0.926 279 V CB 0.644 32.124 31.823 -0.573 0.000 0.992 279 V HN 0.489 nan 8.190 nan 0.000 0.457 280 F N 3.488 123.004 119.950 -0.723 0.000 2.556 280 F HA 0.667 5.194 4.527 -0.000 0.000 0.314 280 F C -0.639 174.761 175.800 -0.666 0.000 1.106 280 F CA -0.858 56.786 58.000 -0.593 0.000 0.911 280 F CB 1.988 40.784 39.000 -0.339 0.000 1.190 280 F HN 0.269 nan 8.300 nan 0.000 0.448 281 F N 4.309 124.218 119.950 -0.068 0.000 2.552 281 F HA 0.451 4.978 4.527 -0.000 0.000 0.369 281 F C -0.567 175.223 175.800 -0.017 0.000 1.112 281 F CA -0.838 57.136 58.000 -0.044 0.000 1.129 281 F CB 0.594 39.539 39.000 -0.091 0.000 1.360 281 F HN 0.081 nan 8.300 nan 0.000 0.473 282 I N 2.635 123.307 120.570 0.171 0.000 2.396 282 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 282 I C 0.005 176.183 176.117 0.100 0.000 1.056 282 I CA -0.371 60.997 61.300 0.113 0.000 1.365 282 I CB 1.066 39.114 38.000 0.081 0.000 1.407 282 I HN 0.420 nan 8.210 nan 0.000 0.509 283 Q N 6.598 126.445 119.800 0.078 0.000 2.454 283 Q HA 0.825 5.165 4.340 -0.000 0.000 0.255 283 Q C -1.470 174.562 176.000 0.053 0.000 1.034 283 Q CA -0.380 55.457 55.803 0.056 0.000 0.736 283 Q CB 1.284 30.044 28.738 0.038 0.000 1.210 283 Q HN 0.762 nan 8.270 nan 0.000 0.500 284 A N 1.693 124.546 122.820 0.054 0.000 2.586 284 A HA 0.669 4.989 4.320 -0.000 0.000 0.290 284 A C -0.877 176.738 177.584 0.052 0.000 1.086 284 A CA -0.708 51.370 52.037 0.069 0.000 0.665 284 A CB 0.650 19.704 19.000 0.089 0.000 1.279 284 A HN 0.677 nan 8.150 nan 0.000 0.423 285 C N 0.004 119.340 119.300 0.060 0.000 2.580 285 C HA 0.531 4.990 4.460 -0.000 0.000 0.371 285 C C 0.935 175.932 174.990 0.011 0.000 1.308 285 C CA 0.051 59.077 59.018 0.014 0.000 2.428 285 C CB 0.720 28.453 27.740 -0.013 0.000 2.529 285 C HN 0.766 nan 8.230 nan 0.000 0.657 286 Q N 0.425 120.215 119.800 -0.016 0.000 2.086 286 Q HA 0.317 4.657 4.340 -0.000 0.000 0.220 286 Q C 0.297 176.280 176.000 -0.028 0.000 0.792 286 Q CA 0.226 56.019 55.803 -0.017 0.000 1.062 286 Q CB 1.087 29.818 28.738 -0.013 0.000 1.198 286 Q HN 1.102 nan 8.270 nan 0.000 0.466 287 G N 0.975 109.749 108.800 -0.042 0.000 2.336 287 G HA2 0.130 4.090 3.960 -0.000 0.000 0.286 287 G HA3 0.130 4.090 3.960 -0.000 0.000 0.286 287 G C -1.351 173.489 174.900 -0.100 0.000 1.269 287 G CA -0.104 44.964 45.100 -0.054 0.000 0.873 287 G HN 0.072 nan 8.290 nan 0.000 0.494 288 D N -0.812 119.521 120.400 -0.112 0.000 2.513 288 D HA 0.155 4.795 4.640 -0.000 0.000 0.222 288 D C -0.267 175.896 176.300 -0.229 0.000 1.210 288 D CA -0.363 53.528 54.000 -0.180 0.000 0.825 288 D CB -0.126 40.613 40.800 -0.103 0.000 1.037 288 D HN 0.149 nan 8.370 nan 0.000 0.506 289 N N 1.050 119.649 118.700 -0.168 0.000 2.414 289 N HA 0.133 4.873 4.740 -0.000 0.000 0.256 289 N C -0.814 174.607 175.510 -0.148 0.000 1.029 289 N CA -0.337 52.657 53.050 -0.094 0.000 0.948 289 N CB 0.304 38.775 38.487 -0.026 0.000 1.102 289 N HN 0.100 nan 8.380 nan 0.000 0.496 290 Y N 0.750 121.046 120.300 -0.006 0.000 2.496 290 Y HA 0.010 4.560 4.550 -0.000 0.000 0.334 290 Y C 1.293 177.191 175.900 -0.003 0.000 1.080 290 Y CA -0.212 57.884 58.100 -0.006 0.000 1.355 290 Y CB 0.328 38.784 38.460 -0.007 0.000 1.193 290 Y HN 0.432 nan 8.280 nan 0.000 0.523 291 Q N 3.012 122.868 119.800 0.095 0.000 2.369 291 Q HA -0.052 4.287 4.340 -0.000 0.000 0.295 291 Q C 0.756 176.802 176.000 0.077 0.000 1.075 291 Q CA 0.208 56.048 55.803 0.062 0.000 0.941 291 Q CB 0.797 29.560 28.738 0.041 0.000 1.260 291 Q HN 0.508 nan 8.270 nan 0.000 0.417 292 K N 2.570 123.001 120.400 0.051 0.000 1.965 292 K HA 0.107 4.427 4.320 -0.000 0.000 0.214 292 K C 0.240 176.859 176.600 0.032 0.000 1.042 292 K CA 1.333 57.645 56.287 0.041 0.000 0.950 292 K CB -1.023 31.494 32.500 0.029 0.000 0.733 292 K HN 0.988 nan 8.250 nan 0.000 0.441 293 G N 2.693 111.507 108.800 0.024 0.000 3.439 293 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.684 293 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.684 293 G C -0.261 174.647 174.900 0.013 0.000 1.005 293 G CA 0.061 45.172 45.100 0.018 0.000 0.837 293 G HN 0.322 nan 8.290 nan 0.000 0.470 294 I N 1.849 122.425 120.570 0.010 0.000 2.910 294 I HA 0.969 5.139 4.170 -0.000 0.000 0.310 294 I C -1.948 174.173 176.117 0.005 0.000 1.043 294 I CA -2.536 58.768 61.300 0.007 0.000 1.053 294 I CB 1.026 39.030 38.000 0.007 0.000 1.242 294 I HN 0.398 nan 8.210 nan 0.000 0.452 295 P HA 0.759 nan 4.420 nan 0.000 0.285 295 P C -1.248 176.054 177.300 0.003 0.000 1.269 295 P CA -0.417 62.685 63.100 0.003 0.000 0.844 295 P CB 1.728 33.429 31.700 0.001 0.000 1.094 296 V N -2.635 117.281 119.914 0.002 0.000 2.776 296 V HA 0.280 4.400 4.120 -0.000 0.000 0.245 296 V C -1.201 174.894 176.094 0.002 0.000 1.802 296 V CA -0.909 61.393 62.300 0.002 0.000 0.847 296 V CB 0.892 32.717 31.823 0.003 0.000 1.304 296 V HN 0.662 nan 8.190 nan 0.000 0.487 297 E N 3.748 123.949 120.200 0.001 0.000 2.035 297 E HA 0.788 5.138 4.350 -0.000 0.000 0.271 297 E C 0.240 176.841 176.600 0.001 0.000 0.953 297 E CA 0.552 56.952 56.400 0.001 0.000 0.777 297 E CB 1.126 30.826 29.700 0.000 0.000 1.104 297 E HN 1.075 nan 8.360 nan 0.000 0.408 298 T N 0.572 115.127 114.554 0.001 0.000 2.101 298 T HA 0.378 4.728 4.350 -0.000 0.000 0.186 298 T C -0.348 174.353 174.700 0.001 0.000 0.743 298 T CA -0.212 61.889 62.100 0.001 0.000 1.232 298 T CB -0.421 68.448 68.868 0.002 0.000 2.686 298 T HN 0.465 nan 8.240 nan 0.000 0.449 299 D N 0.000 120.401 120.400 0.001 0.000 6.856 299 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 299 D CA 0.000 54.001 54.000 0.001 0.000 0.868 299 D CB 0.000 40.800 40.800 0.001 0.000 0.688 299 D HN 0.000 nan 8.370 nan 0.000 0.683