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 2pkh_1_F DATA FIRST_RESID 109 DATA SEQUENCE RHTCKVXVLK EEAAGSERAL ALDXREGQRV FHSLIVHFEN DIPVQIEDRF DATA SEQUENCE VNAQVAPDYL KQDFTLQTPY AYLSQVAPLT EGEHVVEAIL AEADECKLLQ DATA SEQUENCE IDAGEPCLLI RRRTWSGRQP VTAARLIHPG SRHRLEGRFT K 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 109 R HA 0.000 nan 4.340 nan 0.000 0.208 109 R C 0.000 176.380 176.300 0.133 0.000 0.893 109 R CA 0.000 56.154 56.100 0.090 0.000 0.921 109 R CB 0.000 30.331 30.300 0.051 0.000 0.687 110 H N 0.656 119.773 119.070 0.078 0.000 2.511 110 H HA 0.743 5.299 4.556 0.000 0.000 0.346 110 H C -0.731 174.665 175.328 0.113 0.000 1.128 110 H CA 0.738 56.855 56.048 0.115 0.000 1.342 110 H CB 1.510 31.341 29.762 0.115 0.000 1.470 110 H HN 0.459 nan 8.280 nan 0.000 0.546 111 T N 3.070 117.351 114.554 -0.456 0.000 2.821 111 T HA 0.531 4.881 4.350 0.000 0.000 0.306 111 T C -1.514 173.005 174.700 -0.301 0.000 1.313 111 T CA -0.055 61.890 62.100 -0.257 0.000 1.012 111 T CB 0.033 68.799 68.868 -0.170 0.000 1.298 111 T HN 1.000 nan 8.240 nan 0.000 0.502 112 C N 2.051 121.298 119.300 -0.088 0.000 3.239 112 C HA 0.903 5.363 4.460 0.000 0.000 0.317 112 C C -1.572 173.431 174.990 0.022 0.000 1.310 112 C CA -0.945 58.063 59.018 -0.017 0.000 1.371 112 C CB 0.895 28.512 27.740 -0.204 0.000 1.714 112 C HN 1.186 nan 8.230 nan 0.000 0.473 113 K N 2.345 122.789 120.400 0.073 0.000 2.471 113 K HA 0.731 5.051 4.320 0.000 0.000 0.252 113 K C -0.620 175.981 176.600 0.002 0.000 0.938 113 K CA -0.419 55.902 56.287 0.056 0.000 0.796 113 K CB 1.960 34.551 32.500 0.152 0.000 1.161 113 K HN 0.764 nan 8.250 nan 0.000 0.425 117 L N 6.072 127.273 121.223 -0.037 0.000 2.568 117 L HA 0.827 5.167 4.340 0.000 0.000 0.262 117 L C -0.659 176.239 176.870 0.047 0.000 0.980 117 L CA -0.047 54.811 54.840 0.031 0.000 0.882 117 L CB 1.180 43.266 42.059 0.044 0.000 1.198 117 L HN 0.850 nan 8.230 nan 0.000 0.425 118 K N 2.229 122.694 120.400 0.109 0.000 2.579 118 K HA 0.550 4.870 4.320 0.000 0.000 0.284 118 K C -1.470 175.298 176.600 0.279 0.000 0.990 118 K CA -0.925 55.447 56.287 0.142 0.000 0.880 118 K CB 1.890 34.453 32.500 0.106 0.000 1.488 118 K HN 0.371 nan 8.250 nan 0.000 0.425 119 E N 1.119 121.492 120.200 0.289 0.000 2.277 119 E HA 0.236 4.586 4.350 0.000 0.000 0.274 119 E C -1.096 175.626 176.600 0.204 0.000 1.022 119 E CA -0.300 56.323 56.400 0.372 0.000 0.853 119 E CB 1.171 31.110 29.700 0.398 0.000 1.086 119 E HN 0.576 nan 8.360 nan 0.000 0.397 120 E N 0.751 121.036 120.200 0.142 0.000 2.430 120 E HA 0.484 4.834 4.350 0.000 0.000 0.279 120 E C -1.475 175.125 176.600 0.000 0.000 1.003 120 E CA -1.050 55.390 56.400 0.067 0.000 0.801 120 E CB 1.625 31.366 29.700 0.068 0.000 1.313 120 E HN 0.608 nan 8.360 nan 0.000 0.459 121 A N 0.642 123.447 122.820 -0.024 0.000 2.351 121 A HA 0.536 4.856 4.320 0.000 0.000 0.257 121 A C 1.021 178.552 177.584 -0.088 0.000 1.087 121 A CA 0.556 52.562 52.037 -0.052 0.000 0.798 121 A CB 0.554 19.527 19.000 -0.046 0.000 1.033 121 A HN 0.743 nan 8.150 nan 0.000 0.488 122 A N 1.717 124.474 122.820 -0.104 0.000 1.902 122 A HA 0.386 4.706 4.320 0.000 0.000 0.217 122 A C 1.803 179.277 177.584 -0.184 0.000 1.181 122 A CA 1.984 53.929 52.037 -0.153 0.000 0.623 122 A CB -1.331 17.595 19.000 -0.123 0.000 0.818 122 A HN 2.913 nan 8.150 nan 0.000 0.443 123 G N -2.100 106.622 108.800 -0.129 0.000 0.000 123 G HA2 -0.154 3.806 3.960 0.000 0.000 0.000 123 G HA3 -0.154 3.806 3.960 0.000 0.000 0.000 123 G C 0.714 175.537 174.900 -0.127 0.000 0.000 123 G CA 0.146 45.172 45.100 -0.123 0.000 0.000 123 G HN 0.733 nan 8.290 nan 0.000 0.000 124 S N -0.276 115.360 115.700 -0.107 0.000 2.348 124 S HA -0.073 4.397 4.470 0.000 0.000 0.221 124 S C 2.018 176.557 174.600 -0.102 0.000 1.033 124 S CA 1.992 60.140 58.200 -0.088 0.000 1.010 124 S CB -0.282 62.879 63.200 -0.065 0.000 0.891 124 S HN 0.627 nan 8.310 nan 0.000 0.442 125 E N 0.736 120.856 120.200 -0.134 0.000 2.072 125 E HA -0.097 4.253 4.350 0.000 0.000 0.191 125 E C 2.394 178.882 176.600 -0.187 0.000 0.985 125 E CA 0.763 57.082 56.400 -0.135 0.000 0.801 125 E CB -0.037 29.572 29.700 -0.151 0.000 0.750 125 E HN 0.393 nan 8.360 nan 0.000 0.452 126 R N 0.330 120.609 120.500 -0.368 0.000 2.092 126 R HA -0.055 4.285 4.340 0.000 0.000 0.231 126 R C 2.362 178.587 176.300 -0.125 0.000 1.119 126 R CA 0.949 56.760 56.100 -0.482 0.000 0.970 126 R CB -0.281 29.447 30.300 -0.952 0.000 0.864 126 R HN 0.068 nan 8.270 nan 0.000 0.440 127 A N 1.787 124.534 122.820 -0.121 0.000 1.883 127 A HA -0.143 4.177 4.320 0.000 0.000 0.217 127 A C 2.196 179.763 177.584 -0.029 0.000 1.186 127 A CA 1.055 53.055 52.037 -0.062 0.000 0.624 127 A CB -0.617 18.345 19.000 -0.064 0.000 0.822 127 A HN 0.199 nan 8.150 nan 0.000 0.444 128 L N -0.788 120.419 121.223 -0.027 0.000 1.989 128 L HA -0.261 4.079 4.340 0.000 0.000 0.211 128 L C 3.115 179.998 176.870 0.021 0.000 1.071 128 L CA 1.704 56.543 54.840 -0.001 0.000 0.749 128 L CB -0.736 41.322 42.059 -0.001 0.000 0.890 128 L HN 0.486 nan 8.230 nan 0.000 0.431 129 A N -0.378 122.473 122.820 0.051 0.000 1.917 129 A HA -0.198 4.122 4.320 0.000 0.000 0.219 129 A C 1.904 179.481 177.584 -0.012 0.000 1.182 129 A CA 1.600 53.688 52.037 0.084 0.000 0.633 129 A CB -0.480 18.690 19.000 0.283 0.000 0.819 129 A HN 0.516 nan 8.150 nan 0.000 0.448 130 L N -1.026 120.204 121.223 0.012 0.000 2.769 130 L HA 0.153 4.493 4.340 0.000 0.000 0.240 130 L C 0.309 177.126 176.870 -0.089 0.000 1.163 130 L CA -0.207 54.583 54.840 -0.084 0.000 0.962 130 L CB -0.482 41.572 42.059 -0.007 0.000 1.258 130 L HN 0.417 nan 8.230 nan 0.000 0.513 134 E N 0.219 120.391 120.200 -0.045 0.000 2.208 134 E HA -0.062 4.288 4.350 0.000 0.000 0.193 134 E C 1.417 177.983 176.600 -0.057 0.000 0.988 134 E CA 1.270 57.635 56.400 -0.057 0.000 0.828 134 E CB 0.141 29.810 29.700 -0.052 0.000 0.763 134 E HN 0.728 nan 8.360 nan 0.000 0.478 135 G N 0.445 109.218 108.800 -0.045 0.000 2.777 135 G HA2 -0.078 3.882 3.960 0.000 0.000 0.211 135 G HA3 -0.078 3.882 3.960 0.000 0.000 0.211 135 G C 0.581 175.455 174.900 -0.045 0.000 1.149 135 G CA -0.250 44.826 45.100 -0.040 0.000 0.785 135 G HN 0.103 nan 8.290 nan 0.000 0.536 136 Q N 0.314 120.082 119.800 -0.053 0.000 2.394 136 Q HA 0.275 4.615 4.340 0.000 0.000 0.248 136 Q C -0.043 175.906 176.000 -0.086 0.000 0.992 136 Q CA -0.085 55.680 55.803 -0.064 0.000 0.888 136 Q CB 0.964 29.663 28.738 -0.065 0.000 1.257 136 Q HN 0.206 nan 8.270 nan 0.000 0.462 137 R N 0.884 121.317 120.500 -0.110 0.000 2.340 137 R HA 0.232 4.572 4.340 0.000 0.000 0.300 137 R C -0.263 175.889 176.300 -0.247 0.000 1.069 137 R CA -0.289 55.717 56.100 -0.157 0.000 0.984 137 R CB 0.437 30.632 30.300 -0.176 0.000 1.003 137 R HN 0.406 nan 8.270 nan 0.000 0.459 138 V N 0.154 119.944 119.914 -0.208 0.000 2.960 138 V HA 0.643 4.763 4.120 0.000 0.000 0.315 138 V C -0.821 175.177 176.094 -0.160 0.000 1.087 138 V CA -1.072 61.093 62.300 -0.224 0.000 0.982 138 V CB 1.675 33.473 31.823 -0.042 0.000 1.039 138 V HN 0.386 nan 8.190 nan 0.000 0.437 139 F N 1.917 121.889 119.950 0.036 0.000 2.421 139 F HA 0.612 5.139 4.527 0.000 0.000 0.337 139 F C 0.225 176.117 175.800 0.152 0.000 1.105 139 F CA -0.618 57.437 58.000 0.092 0.000 1.049 139 F CB 1.042 40.074 39.000 0.054 0.000 1.139 139 F HN 0.854 nan 8.300 nan 0.000 0.479 140 H N 1.422 120.699 119.070 0.345 0.000 2.609 140 H HA 0.583 5.139 4.556 0.000 0.000 0.344 140 H C -1.303 174.196 175.328 0.284 0.000 1.040 140 H CA -0.654 55.550 56.048 0.259 0.000 1.216 140 H CB 1.534 31.401 29.762 0.174 0.000 1.529 140 H HN 0.670 nan 8.280 nan 0.000 0.519 141 S N 5.461 121.295 115.700 0.224 0.000 2.513 141 S HA 0.476 4.946 4.470 0.000 0.000 0.299 141 S C -0.896 173.675 174.600 -0.049 0.000 1.087 141 S CA -1.018 57.209 58.200 0.045 0.000 1.012 141 S CB 2.284 65.557 63.200 0.121 0.000 1.044 141 S HN 0.577 nan 8.310 nan 0.000 0.485 142 L N 3.324 124.475 121.223 -0.120 0.000 2.372 142 L HA 0.661 5.001 4.340 0.000 0.000 0.274 142 L C -1.706 175.139 176.870 -0.042 0.000 0.988 142 L CA -0.754 54.058 54.840 -0.046 0.000 0.833 142 L CB 0.898 42.928 42.059 -0.048 0.000 1.236 142 L HN 0.798 nan 8.230 nan 0.000 0.410 143 I N 5.120 125.667 120.570 -0.038 0.000 2.465 143 I HA 0.423 4.593 4.170 0.000 0.000 0.291 143 I C -0.717 175.306 176.117 -0.157 0.000 1.014 143 I CA -0.872 60.367 61.300 -0.102 0.000 1.093 143 I CB 2.223 40.152 38.000 -0.119 0.000 1.267 143 I HN 0.198 nan 8.210 nan 0.000 0.431 144 V N 5.502 125.295 119.914 -0.203 0.000 2.398 144 V HA 0.366 4.486 4.120 0.000 0.000 0.286 144 V C -0.128 175.688 176.094 -0.464 0.000 1.026 144 V CA -0.643 61.477 62.300 -0.300 0.000 0.868 144 V CB 1.271 32.900 31.823 -0.322 0.000 0.982 144 V HN 0.573 nan 8.190 nan 0.000 0.443 145 H N 4.167 123.047 119.070 -0.316 0.000 2.463 145 H HA 0.554 5.110 4.556 0.000 0.000 0.332 145 H C -1.198 173.871 175.328 -0.433 0.000 1.127 145 H CA -0.151 55.779 56.048 -0.196 0.000 1.238 145 H CB 1.679 31.480 29.762 0.065 0.000 1.478 145 H HN 0.480 nan 8.280 nan 0.000 0.499 146 F N 0.508 120.400 119.950 -0.097 0.000 2.551 146 F HA 0.260 4.787 4.527 0.000 0.000 0.316 146 F C 0.287 176.071 175.800 -0.028 0.000 1.089 146 F CA -0.790 57.173 58.000 -0.061 0.000 0.915 146 F CB 2.096 41.034 39.000 -0.102 0.000 1.186 146 F HN 0.371 nan 8.300 nan 0.000 0.456 147 E N 1.539 121.866 120.200 0.212 0.000 2.129 147 E HA 0.288 4.638 4.350 0.000 0.000 0.268 147 E C -0.914 175.771 176.600 0.142 0.000 0.900 147 E CA -0.721 55.784 56.400 0.175 0.000 0.755 147 E CB 0.921 30.712 29.700 0.152 0.000 1.117 147 E HN 0.692 nan 8.360 nan 0.000 0.410 148 N N 3.828 122.593 118.700 0.109 0.000 2.738 148 N HA -0.193 4.547 4.740 0.000 0.000 0.249 148 N C -0.917 174.637 175.510 0.073 0.000 1.047 148 N CA 0.401 53.494 53.050 0.072 0.000 0.707 148 N CB -0.705 37.821 38.487 0.064 0.000 0.937 148 N HN 0.722 nan 8.380 nan 0.000 0.545 149 D N -1.918 118.524 120.400 0.071 0.000 3.039 149 D HA -0.218 4.422 4.640 0.000 0.000 0.222 149 D C -0.161 176.279 176.300 0.232 0.000 1.179 149 D CA 1.227 55.261 54.000 0.058 0.000 0.880 149 D CB -0.824 39.950 40.800 -0.043 0.000 1.115 149 D HN 0.605 nan 8.370 nan 0.000 0.416 150 I N 0.762 121.483 120.570 0.251 0.000 2.321 150 I HA 0.224 4.394 4.170 0.000 0.000 0.291 150 I C -2.211 174.009 176.117 0.171 0.000 0.998 150 I CA -1.975 59.450 61.300 0.208 0.000 1.227 150 I CB 1.567 39.635 38.000 0.113 0.000 1.368 150 I HN -0.389 nan 8.210 nan 0.000 0.466 151 P HA -0.029 nan 4.420 nan 0.000 0.267 151 P C 0.624 177.829 177.300 -0.158 0.000 1.205 151 P CA 0.094 62.993 63.100 -0.335 0.000 0.765 151 P CB 0.717 32.227 31.700 -0.316 0.000 0.828 152 V N 0.368 120.187 119.914 -0.158 0.000 3.562 152 V HA 0.299 4.419 4.120 0.000 0.000 0.270 152 V C 0.240 176.283 176.094 -0.085 0.000 1.418 152 V CA 0.405 62.678 62.300 -0.043 0.000 1.033 152 V CB -0.165 31.678 31.823 0.033 0.000 0.820 152 V HN 0.459 nan 8.190 nan 0.000 0.441 153 Q N 0.062 119.769 119.800 -0.154 0.000 2.353 153 Q HA 0.599 4.939 4.340 0.000 0.000 0.275 153 Q C -2.101 173.795 176.000 -0.174 0.000 1.029 153 Q CA -0.681 54.964 55.803 -0.262 0.000 0.848 153 Q CB 3.126 31.672 28.738 -0.320 0.000 1.390 153 Q HN 0.494 nan 8.270 nan 0.000 0.401 154 I N 2.522 122.973 120.570 -0.200 0.000 2.377 154 I HA 0.297 4.467 4.170 0.000 0.000 0.293 154 I C -0.297 175.777 176.117 -0.072 0.000 0.987 154 I CA -0.350 60.888 61.300 -0.103 0.000 1.185 154 I CB 1.705 39.656 38.000 -0.082 0.000 1.341 154 I HN 0.557 nan 8.210 nan 0.000 0.455 155 E N 5.890 126.101 120.200 0.018 0.000 2.102 155 E HA 0.160 4.510 4.350 0.000 0.000 0.263 155 E C -1.375 175.264 176.600 0.065 0.000 0.894 155 E CA -0.583 55.842 56.400 0.041 0.000 0.746 155 E CB 1.011 30.776 29.700 0.108 0.000 1.129 155 E HN 0.407 nan 8.360 nan 0.000 0.416 156 D N 4.549 125.003 120.400 0.089 0.000 2.473 156 D HA 0.187 4.827 4.640 0.000 0.000 0.226 156 D C -0.885 175.553 176.300 0.231 0.000 1.089 156 D CA -0.359 53.750 54.000 0.181 0.000 0.883 156 D CB 0.421 41.329 40.800 0.179 0.000 1.029 156 D HN 0.350 nan 8.370 nan 0.000 0.517 157 R N 3.142 123.802 120.500 0.267 0.000 2.637 157 R HA 0.592 4.932 4.340 0.000 0.000 0.291 157 R C -1.159 175.334 176.300 0.323 0.000 0.963 157 R CA -0.732 55.480 56.100 0.187 0.000 0.901 157 R CB 0.866 31.230 30.300 0.106 0.000 1.160 157 R HN 0.274 nan 8.270 nan 0.000 0.457 158 F N 1.410 121.382 119.950 0.038 0.000 2.551 158 F HA 0.717 5.244 4.527 0.000 0.000 0.316 158 F C -1.467 174.255 175.800 -0.130 0.000 1.089 158 F CA -1.268 56.718 58.000 -0.024 0.000 0.915 158 F CB 1.487 40.449 39.000 -0.064 0.000 1.186 158 F HN 0.187 nan 8.300 nan 0.000 0.456 159 V N 2.630 122.488 119.914 -0.093 0.000 2.789 159 V HA 0.434 4.554 4.120 0.000 0.000 0.311 159 V C -0.943 175.056 176.094 -0.159 0.000 1.073 159 V CA -0.796 61.361 62.300 -0.238 0.000 0.921 159 V CB 1.770 33.327 31.823 -0.444 0.000 1.009 159 V HN 0.973 nan 8.190 nan 0.000 0.426 160 N N 4.683 123.294 118.700 -0.149 0.000 2.414 160 N HA 0.108 4.848 4.740 0.000 0.000 0.268 160 N C 1.045 176.424 175.510 -0.219 0.000 1.286 160 N CA 0.847 53.804 53.050 -0.154 0.000 0.896 160 N CB 1.684 40.097 38.487 -0.122 0.000 1.093 160 N HN 0.873 nan 8.380 nan 0.000 0.480 161 A N 4.496 127.077 122.820 -0.399 0.000 2.024 161 A HA -0.174 4.146 4.320 0.000 0.000 0.220 161 A C 1.829 179.289 177.584 -0.206 0.000 1.164 161 A CA 1.094 52.753 52.037 -0.630 0.000 0.643 161 A CB -0.189 18.096 19.000 -1.191 0.000 0.806 161 A HN 0.744 nan 8.150 nan 0.000 0.451 162 Q N -0.347 119.371 119.800 -0.138 0.000 2.224 162 Q HA -0.069 4.271 4.340 0.000 0.000 0.203 162 Q C 2.145 178.139 176.000 -0.009 0.000 0.970 162 Q CA 1.458 57.232 55.803 -0.049 0.000 0.865 162 Q CB -0.743 27.966 28.738 -0.048 0.000 0.922 162 Q HN 0.530 nan 8.270 nan 0.000 0.445 163 V N 0.018 119.918 119.914 -0.022 0.000 2.535 163 V HA 0.056 4.176 4.120 0.000 0.000 0.246 163 V C 1.023 177.145 176.094 0.046 0.000 1.045 163 V CA 1.252 63.549 62.300 -0.005 0.000 1.058 163 V CB -0.142 31.656 31.823 -0.042 0.000 0.689 163 V HN 0.222 nan 8.190 nan 0.000 0.461 164 A N 0.052 122.940 122.820 0.113 0.000 3.030 164 A HA 0.611 4.931 4.320 0.000 0.000 0.335 164 A C -1.943 175.898 177.584 0.429 0.000 1.089 164 A CA -0.882 51.305 52.037 0.251 0.000 0.807 164 A CB 0.514 19.699 19.000 0.308 0.000 1.099 164 A HN 0.273 nan 8.150 nan 0.000 0.474 165 P HA -0.036 nan 4.420 nan 0.000 0.223 165 P C 0.198 177.713 177.300 0.359 0.000 1.151 165 P CA 1.128 64.466 63.100 0.396 0.000 0.787 165 P CB 0.341 32.172 31.700 0.218 0.000 0.788 166 D N -2.353 118.223 120.400 0.292 0.000 2.368 166 D HA 0.018 4.658 4.640 0.000 0.000 0.218 166 D C 1.281 177.635 176.300 0.091 0.000 1.112 166 D CA -0.270 53.822 54.000 0.153 0.000 0.834 166 D CB -0.445 40.442 40.800 0.144 0.000 0.953 166 D HN 0.144 nan 8.370 nan 0.000 0.505 167 Y N 1.452 121.787 120.300 0.059 0.000 2.207 167 Y HA -0.177 4.373 4.550 0.000 0.000 0.287 167 Y C 1.910 177.654 175.900 -0.260 0.000 1.156 167 Y CA 1.417 59.536 58.100 0.033 0.000 1.182 167 Y CB -0.081 38.544 38.460 0.276 0.000 0.979 167 Y HN -0.029 nan 8.280 nan 0.000 0.521 168 L N -0.084 120.916 121.223 -0.373 0.000 2.465 168 L HA -0.154 4.186 4.340 0.000 0.000 0.224 168 L C 1.747 178.414 176.870 -0.340 0.000 1.145 168 L CA 1.136 55.747 54.840 -0.380 0.000 0.834 168 L CB -0.352 41.417 42.059 -0.483 0.000 0.944 168 L HN 0.191 nan 8.230 nan 0.000 0.451 169 K N -0.795 119.396 120.400 -0.348 0.000 2.393 169 K HA 0.050 4.370 4.320 0.000 0.000 0.193 169 K C 0.318 176.647 176.600 -0.451 0.000 1.026 169 K CA -0.059 56.041 56.287 -0.312 0.000 1.064 169 K CB 0.295 32.673 32.500 -0.202 0.000 0.833 169 K HN 0.209 nan 8.250 nan 0.000 0.521 170 Q N 1.098 120.445 119.800 -0.756 0.000 2.306 170 Q HA 0.062 4.402 4.340 0.000 0.000 0.241 170 Q C -0.477 174.930 176.000 -0.989 0.000 0.948 170 Q CA 0.017 55.190 55.803 -1.050 0.000 0.886 170 Q CB 0.765 28.415 28.738 -1.814 0.000 1.227 170 Q HN -0.042 nan 8.270 nan 0.000 0.457 171 D N 1.196 121.160 120.400 -0.726 0.000 2.479 171 D HA 0.150 4.790 4.640 0.000 0.000 0.218 171 D C -0.386 175.672 176.300 -0.402 0.000 1.131 171 D CA -0.435 53.284 54.000 -0.468 0.000 0.916 171 D CB -0.128 40.520 40.800 -0.253 0.000 1.022 171 D HN 0.240 nan 8.370 nan 0.000 0.515 172 F N 1.078 120.931 119.950 -0.162 0.000 2.816 172 F HA 0.017 4.544 4.527 0.000 0.000 0.302 172 F C 2.441 178.216 175.800 -0.043 0.000 1.178 172 F CA 0.372 58.305 58.000 -0.112 0.000 1.421 172 F CB -0.505 38.411 39.000 -0.140 0.000 1.114 172 F HN 0.332 nan 8.300 nan 0.000 0.573 173 T N -3.567 111.035 114.554 0.078 0.000 3.129 173 T HA 0.096 4.446 4.350 0.000 0.000 0.251 173 T C 1.522 176.270 174.700 0.080 0.000 1.117 173 T CA 0.664 62.808 62.100 0.074 0.000 1.034 173 T CB -0.194 68.686 68.868 0.021 0.000 0.968 173 T HN 0.353 nan 8.240 nan 0.000 0.526 174 L N -0.691 120.568 121.223 0.060 0.000 2.642 174 L HA 0.446 4.786 4.340 0.000 0.000 0.233 174 L C 0.757 177.679 176.870 0.086 0.000 1.077 174 L CA -0.088 54.781 54.840 0.048 0.000 0.879 174 L CB 0.392 42.446 42.059 -0.010 0.000 1.151 174 L HN 0.320 nan 8.230 nan 0.000 0.495 175 Q N 0.551 120.433 119.800 0.137 0.000 2.353 175 Q HA 0.255 4.596 4.340 0.000 0.000 0.275 175 Q C -0.725 175.453 176.000 0.297 0.000 1.029 175 Q CA -0.557 55.359 55.803 0.188 0.000 0.848 175 Q CB 2.105 30.945 28.738 0.169 0.000 1.390 175 Q HN 0.131 nan 8.270 nan 0.000 0.401 176 T N 0.713 115.417 114.554 0.251 0.000 2.898 176 T HA 0.267 4.617 4.350 0.000 0.000 0.301 176 T C -1.970 172.851 174.700 0.202 0.000 1.049 176 T CA -1.068 61.164 62.100 0.221 0.000 1.095 176 T CB 0.680 69.656 68.868 0.180 0.000 0.976 176 T HN 0.459 nan 8.240 nan 0.000 0.539 177 P HA -0.109 nan 4.420 nan 0.000 0.216 177 P C 1.048 178.444 177.300 0.160 0.000 1.150 177 P CA 0.955 63.903 63.100 -0.253 0.000 0.843 177 P CB -0.155 31.294 31.700 -0.418 0.000 0.787 178 Y N 0.414 120.757 120.300 0.072 0.000 2.163 178 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 178 Y C 2.393 178.352 175.900 0.098 0.000 1.136 178 Y CA 1.837 59.982 58.100 0.076 0.000 1.147 178 Y CB -0.860 37.622 38.460 0.036 0.000 0.987 178 Y HN -0.129 nan 8.280 nan 0.000 0.509 179 A N -0.609 122.356 122.820 0.242 0.000 1.933 179 A HA -0.229 4.091 4.320 0.000 0.000 0.218 179 A C 2.089 179.747 177.584 0.124 0.000 1.175 179 A CA 1.630 53.774 52.037 0.178 0.000 0.628 179 A CB -1.532 17.590 19.000 0.204 0.000 0.814 179 A HN 0.723 nan 8.150 nan 0.000 0.444 180 Y N 0.671 121.036 120.300 0.107 0.000 2.070 180 Y HA -0.204 4.346 4.550 0.000 0.000 0.280 180 Y C 1.945 177.885 175.900 0.068 0.000 1.148 180 Y CA 1.968 60.144 58.100 0.125 0.000 1.125 180 Y CB -0.581 38.046 38.460 0.277 0.000 0.975 180 Y HN 0.204 nan 8.280 nan 0.000 0.492 181 L N -0.683 120.437 121.223 -0.171 0.000 2.127 181 L HA -0.262 4.078 4.340 0.000 0.000 0.211 181 L C 2.546 179.217 176.870 -0.332 0.000 1.089 181 L CA 1.513 56.178 54.840 -0.292 0.000 0.757 181 L CB -0.781 41.184 42.059 -0.158 0.000 0.899 181 L HN 0.162 nan 8.230 nan 0.000 0.434 182 S N -0.629 114.868 115.700 -0.338 0.000 2.420 182 S HA -0.258 4.212 4.470 0.000 0.000 0.237 182 S C 1.883 176.385 174.600 -0.163 0.000 1.023 182 S CA 1.367 59.419 58.200 -0.246 0.000 0.991 182 S CB -0.162 62.947 63.200 -0.152 0.000 0.792 182 S HN 0.524 nan 8.310 nan 0.000 0.488 183 Q N -0.592 119.089 119.800 -0.197 0.000 2.402 183 Q HA 0.151 4.491 4.340 0.000 0.000 0.206 183 Q C 1.883 177.779 176.000 -0.173 0.000 0.919 183 Q CA 0.405 56.118 55.803 -0.150 0.000 0.923 183 Q CB 0.230 28.893 28.738 -0.124 0.000 1.048 183 Q HN 0.351 nan 8.270 nan 0.000 0.515 184 V N 0.027 119.784 119.914 -0.260 0.000 2.599 184 V HA 0.136 4.256 4.120 0.000 0.000 0.245 184 V C 0.588 176.614 176.094 -0.112 0.000 1.046 184 V CA 1.033 63.209 62.300 -0.206 0.000 1.065 184 V CB 0.535 32.182 31.823 -0.292 0.000 0.703 184 V HN 0.243 nan 8.190 nan 0.000 0.464 185 A N 0.175 122.926 122.820 -0.115 0.000 2.539 185 A HA 0.759 5.079 4.320 0.000 0.000 0.296 185 A C -3.008 174.538 177.584 -0.063 0.000 1.073 185 A CA -1.520 50.476 52.037 -0.069 0.000 0.700 185 A CB 1.348 20.314 19.000 -0.056 0.000 1.296 185 A HN 0.075 nan 8.150 nan 0.000 0.405 186 P HA 0.286 nan 4.420 nan 0.000 0.275 186 P C -0.919 176.381 177.300 0.000 0.000 1.276 186 P CA 0.356 63.447 63.100 -0.014 0.000 0.782 186 P CB 0.233 31.934 31.700 0.002 0.000 0.851 187 L N 4.097 125.317 121.223 -0.005 0.000 2.260 187 L HA 0.257 4.597 4.340 0.000 0.000 0.289 187 L C 1.629 178.545 176.870 0.077 0.000 1.057 187 L CA -0.115 54.742 54.840 0.028 0.000 0.811 187 L CB 0.921 42.967 42.059 -0.022 0.000 1.184 187 L HN 0.390 nan 8.230 nan 0.000 0.429 188 T N -1.519 113.096 114.554 0.101 0.000 2.969 188 T HA 0.189 4.539 4.350 0.000 0.000 0.250 188 T C 0.375 175.125 174.700 0.084 0.000 1.021 188 T CA -0.167 61.983 62.100 0.082 0.000 1.003 188 T CB 0.611 69.516 68.868 0.061 0.000 1.040 188 T HN 0.515 nan 8.240 nan 0.000 0.492 189 E N -0.704 119.578 120.200 0.138 0.000 2.372 189 E HA 0.580 4.930 4.350 0.000 0.000 0.279 189 E C -1.299 175.445 176.600 0.239 0.000 0.946 189 E CA -0.876 55.592 56.400 0.114 0.000 0.769 189 E CB 1.808 31.496 29.700 -0.020 0.000 1.230 189 E HN 0.372 nan 8.360 nan 0.000 0.442 190 G N 2.014 110.925 108.800 0.185 0.000 2.563 190 G HA2 0.569 4.529 3.960 0.000 0.000 0.302 190 G HA3 0.569 4.529 3.960 0.000 0.000 0.302 190 G C -1.225 173.772 174.900 0.162 0.000 1.301 190 G CA -0.498 44.744 45.100 0.236 0.000 0.965 190 G HN 0.437 nan 8.290 nan 0.000 0.480 191 E N -0.551 119.760 120.200 0.185 0.000 2.227 191 E HA 0.566 4.916 4.350 0.000 0.000 0.268 191 E C -1.050 175.599 176.600 0.082 0.000 0.907 191 E CA -0.777 55.661 56.400 0.063 0.000 0.786 191 E CB 2.098 31.878 29.700 0.134 0.000 1.191 191 E HN 0.777 nan 8.360 nan 0.000 0.411 192 H N -1.496 117.610 119.070 0.060 0.000 2.961 192 H HA 0.720 5.276 4.556 0.000 0.000 0.371 192 H C -1.469 173.883 175.328 0.041 0.000 1.190 192 H CA -1.045 55.031 56.048 0.045 0.000 1.138 192 H CB 0.967 30.746 29.762 0.029 0.000 1.816 192 H HN 0.181 nan 8.280 nan 0.000 0.551 193 V N 2.658 122.707 119.914 0.225 0.000 2.577 193 V HA 0.444 4.564 4.120 0.000 0.000 0.303 193 V C -0.718 175.474 176.094 0.164 0.000 1.042 193 V CA -0.812 61.588 62.300 0.166 0.000 0.872 193 V CB 1.866 33.746 31.823 0.094 0.000 0.998 193 V HN 0.746 nan 8.190 nan 0.000 0.423 194 V N 4.493 124.494 119.914 0.145 0.000 2.495 194 V HA 0.618 4.738 4.120 0.000 0.000 0.298 194 V C -0.254 175.880 176.094 0.067 0.000 1.031 194 V CA -0.466 61.886 62.300 0.087 0.000 0.871 194 V CB 1.777 33.627 31.823 0.045 0.000 0.988 194 V HN 0.968 nan 8.190 nan 0.000 0.432 195 E N 1.998 122.235 120.200 0.062 0.000 2.393 195 E HA 0.799 5.149 4.350 0.000 0.000 0.273 195 E C -0.968 175.661 176.600 0.049 0.000 0.918 195 E CA -0.955 55.476 56.400 0.051 0.000 0.773 195 E CB 2.554 32.286 29.700 0.052 0.000 1.275 195 E HN 0.777 nan 8.360 nan 0.000 0.451 196 A N 2.152 124.995 122.820 0.039 0.000 2.271 196 A HA 0.732 5.052 4.320 0.000 0.000 0.317 196 A C -0.500 177.106 177.584 0.036 0.000 1.245 196 A CA -0.404 51.656 52.037 0.037 0.000 0.857 196 A CB -0.210 18.806 19.000 0.027 0.000 1.175 196 A HN 0.566 nan 8.150 nan 0.000 0.512 197 I N -0.658 119.936 120.570 0.040 0.000 3.264 197 I HA 0.697 4.867 4.170 0.000 0.000 0.315 197 I C -1.198 174.939 176.117 0.032 0.000 1.154 197 I CA -1.290 60.031 61.300 0.035 0.000 0.962 197 I CB 1.807 39.830 38.000 0.038 0.000 1.265 197 I HN 0.404 nan 8.210 nan 0.000 0.463 198 L N 2.782 124.021 121.223 0.027 0.000 2.289 198 L HA 0.738 5.078 4.340 0.000 0.000 0.285 198 L C 0.641 177.525 176.870 0.024 0.000 1.049 198 L CA -0.712 54.142 54.840 0.024 0.000 0.804 198 L CB 1.482 43.553 42.059 0.020 0.000 1.195 198 L HN 0.874 nan 8.230 nan 0.000 0.428 199 A N 2.887 125.721 122.820 0.023 0.000 2.386 199 A HA 0.262 4.582 4.320 0.000 0.000 0.246 199 A C 0.232 177.825 177.584 0.016 0.000 1.089 199 A CA -0.474 51.575 52.037 0.019 0.000 0.790 199 A CB 0.217 19.227 19.000 0.015 0.000 1.042 199 A HN 0.682 nan 8.150 nan 0.000 0.497 200 E N -0.148 120.061 120.200 0.015 0.000 2.409 200 E HA 0.239 4.589 4.350 0.000 0.000 0.257 200 E C 1.481 178.089 176.600 0.012 0.000 1.150 200 E CA 0.579 56.986 56.400 0.013 0.000 0.942 200 E CB 0.460 30.168 29.700 0.014 0.000 0.979 200 E HN 0.665 nan 8.360 nan 0.000 0.447 201 A N 2.346 125.173 122.820 0.011 0.000 1.908 201 A HA -0.251 4.069 4.320 0.000 0.000 0.218 201 A C 1.495 179.086 177.584 0.011 0.000 1.181 201 A CA 2.289 54.333 52.037 0.011 0.000 0.627 201 A CB -0.511 18.495 19.000 0.010 0.000 0.818 201 A HN 0.653 nan 8.150 nan 0.000 0.445 202 D N -0.435 119.973 120.400 0.012 0.000 2.234 202 D HA -0.098 4.542 4.640 0.000 0.000 0.205 202 D C 1.501 177.807 176.300 0.010 0.000 0.962 202 D CA 1.224 55.232 54.000 0.013 0.000 0.855 202 D CB -0.739 40.070 40.800 0.017 0.000 0.951 202 D HN 0.630 nan 8.370 nan 0.000 0.500 203 E N -0.027 120.179 120.200 0.009 0.000 2.085 203 E HA -0.155 4.195 4.350 0.000 0.000 0.194 203 E C 2.049 178.646 176.600 -0.005 0.000 0.994 203 E CA 1.355 57.755 56.400 -0.000 0.000 0.801 203 E CB -0.300 29.401 29.700 0.001 0.000 0.743 203 E HN 0.302 nan 8.360 nan 0.000 0.453 204 C N 0.898 120.199 119.300 0.003 0.000 2.413 204 C HA -0.120 4.340 4.460 0.000 0.000 0.276 204 C C 2.544 177.537 174.990 0.005 0.000 1.248 204 C CA 0.582 59.602 59.018 0.005 0.000 1.742 204 C CB -0.571 27.175 27.740 0.010 0.000 2.017 204 C HN 0.370 nan 8.230 nan 0.000 0.481 205 K N -0.072 120.333 120.400 0.008 0.000 2.057 205 K HA -0.086 4.234 4.320 0.000 0.000 0.206 205 K C 1.836 178.443 176.600 0.013 0.000 1.050 205 K CA 1.022 57.317 56.287 0.013 0.000 0.935 205 K CB -0.186 32.323 32.500 0.015 0.000 0.715 205 K HN 0.237 nan 8.250 nan 0.000 0.439 206 L N 0.973 122.198 121.223 0.003 0.000 2.156 206 L HA -0.060 4.280 4.340 0.000 0.000 0.208 206 L C 1.861 178.706 176.870 -0.042 0.000 1.095 206 L CA 1.373 56.209 54.840 -0.007 0.000 0.770 206 L CB -0.359 41.689 42.059 -0.019 0.000 0.914 206 L HN 0.183 nan 8.230 nan 0.000 0.439 207 L N -1.087 120.109 121.223 -0.045 0.000 2.558 207 L HA -0.000 4.340 4.340 0.000 0.000 0.225 207 L C 0.477 177.333 176.870 -0.024 0.000 1.128 207 L CA 0.022 54.823 54.840 -0.064 0.000 0.868 207 L CB -0.160 41.868 42.059 -0.052 0.000 1.006 207 L HN 0.360 nan 8.230 nan 0.000 0.454 208 Q N 1.329 121.131 119.800 0.004 0.000 2.443 208 Q HA -0.204 4.136 4.340 0.000 0.000 0.337 208 Q C -0.449 175.562 176.000 0.019 0.000 1.401 208 Q CA 0.590 56.407 55.803 0.023 0.000 0.943 208 Q CB -1.760 27.005 28.738 0.045 0.000 1.177 208 Q HN 0.634 nan 8.270 nan 0.000 0.394 209 I N -4.058 116.521 120.570 0.014 0.000 2.892 209 I HA 0.573 4.743 4.170 0.000 0.000 0.306 209 I C -0.113 176.014 176.117 0.016 0.000 1.078 209 I CA -1.533 59.776 61.300 0.017 0.000 1.032 209 I CB 1.781 39.791 38.000 0.016 0.000 1.229 209 I HN -0.248 nan 8.210 nan 0.000 0.435 210 D N 2.507 122.917 120.400 0.017 0.000 2.443 210 D HA 0.179 4.819 4.640 0.000 0.000 0.239 210 D C 1.143 177.452 176.300 0.015 0.000 1.136 210 D CA 0.363 54.373 54.000 0.016 0.000 0.879 210 D CB 1.722 42.531 40.800 0.016 0.000 1.195 210 D HN 0.747 nan 8.370 nan 0.000 0.443 211 A N 2.485 125.313 122.820 0.014 0.000 1.948 211 A HA -0.121 4.199 4.320 0.000 0.000 0.220 211 A C 1.897 179.490 177.584 0.015 0.000 1.177 211 A CA 1.950 53.995 52.037 0.014 0.000 0.636 211 A CB -0.577 18.430 19.000 0.012 0.000 0.815 211 A HN 0.603 nan 8.150 nan 0.000 0.449 212 G N -0.735 108.074 108.800 0.015 0.000 3.233 212 G HA2 0.282 4.242 3.960 0.000 0.000 0.227 212 G HA3 0.282 4.242 3.960 0.000 0.000 0.227 212 G C 0.303 175.213 174.900 0.017 0.000 1.175 212 G CA 0.439 45.548 45.100 0.015 0.000 0.781 212 G HN 0.585 nan 8.290 nan 0.000 0.542 213 E N 2.303 122.515 120.200 0.019 0.000 2.299 213 E HA 0.229 4.579 4.350 0.000 0.000 0.272 213 E C -2.061 174.554 176.600 0.026 0.000 1.043 213 E CA -1.989 54.425 56.400 0.023 0.000 0.895 213 E CB 0.751 30.465 29.700 0.024 0.000 1.011 213 E HN 0.054 nan 8.360 nan 0.000 0.432 214 P HA 0.070 nan 4.420 nan 0.000 0.271 214 P C -0.737 176.588 177.300 0.042 0.000 1.218 214 P CA -0.427 62.692 63.100 0.031 0.000 0.780 214 P CB 0.793 32.509 31.700 0.027 0.000 0.901 215 C N 2.613 121.944 119.300 0.051 0.000 2.634 215 C HA 0.450 4.910 4.460 0.000 0.000 0.313 215 C C -0.156 174.887 174.990 0.088 0.000 1.198 215 C CA -0.492 58.571 59.018 0.074 0.000 1.605 215 C CB 1.465 29.244 27.740 0.065 0.000 2.196 215 C HN 0.470 nan 8.230 nan 0.000 0.486 216 L N 3.429 124.731 121.223 0.132 0.000 2.260 216 L HA 0.560 4.900 4.340 0.000 0.000 0.289 216 L C -0.384 176.610 176.870 0.206 0.000 1.057 216 L CA -0.117 54.800 54.840 0.129 0.000 0.811 216 L CB 0.623 42.731 42.059 0.082 0.000 1.184 216 L HN 0.615 nan 8.230 nan 0.000 0.429 217 L N 6.845 128.152 121.223 0.140 0.000 2.289 217 L HA 0.597 4.937 4.340 0.000 0.000 0.285 217 L C -0.811 176.141 176.870 0.137 0.000 1.049 217 L CA 0.144 55.067 54.840 0.137 0.000 0.804 217 L CB 0.890 43.002 42.059 0.088 0.000 1.195 217 L HN 0.497 nan 8.230 nan 0.000 0.428 218 I N 5.938 126.603 120.570 0.158 0.000 2.410 218 I HA 0.467 4.637 4.170 0.000 0.000 0.286 218 I C -0.480 175.703 176.117 0.111 0.000 1.009 218 I CA -0.735 60.643 61.300 0.131 0.000 1.111 218 I CB 1.108 39.193 38.000 0.141 0.000 1.262 218 I HN 0.596 nan 8.210 nan 0.000 0.443 219 R N 6.532 127.097 120.500 0.108 0.000 2.460 219 R HA 0.741 5.081 4.340 0.000 0.000 0.303 219 R C -0.803 175.558 176.300 0.102 0.000 0.968 219 R CA -0.873 55.285 56.100 0.095 0.000 0.889 219 R CB 1.851 32.206 30.300 0.092 0.000 1.123 219 R HN 0.589 nan 8.270 nan 0.000 0.455 220 R N 1.596 122.138 120.500 0.070 0.000 2.750 220 R HA 0.493 4.833 4.340 0.000 0.000 0.281 220 R C -0.722 175.582 176.300 0.006 0.000 0.972 220 R CA -1.047 55.095 56.100 0.071 0.000 0.912 220 R CB 3.060 33.398 30.300 0.063 0.000 1.187 220 R HN 0.586 nan 8.270 nan 0.000 0.464 221 R N 0.725 121.244 120.500 0.031 0.000 2.673 221 R HA 0.427 4.767 4.340 0.000 0.000 0.281 221 R C -1.493 174.813 176.300 0.010 0.000 0.991 221 R CA -0.332 55.723 56.100 -0.074 0.000 0.896 221 R CB 2.365 32.610 30.300 -0.092 0.000 1.201 221 R HN 0.604 nan 8.270 nan 0.000 0.457 222 T N 2.830 117.317 114.554 -0.112 0.000 2.861 222 T HA 0.481 4.831 4.350 0.000 0.000 0.287 222 T C -1.414 173.211 174.700 -0.125 0.000 1.003 222 T CA -0.450 61.682 62.100 0.054 0.000 0.977 222 T CB 0.720 69.663 68.868 0.126 0.000 0.996 222 T HN 0.397 nan 8.240 nan 0.000 0.448 223 W N 1.059 122.358 121.300 -0.002 0.000 2.689 223 W HA 0.636 5.296 4.660 0.000 0.000 0.340 223 W C 0.318 176.827 176.519 -0.016 0.000 1.060 223 W CA -0.836 56.501 57.345 -0.014 0.000 1.218 223 W CB 1.530 30.985 29.460 -0.009 0.000 1.410 223 W HN 0.509 nan 8.180 nan 0.000 0.528 224 S N 2.187 118.007 115.700 0.200 0.000 2.528 224 S HA 0.570 5.040 4.470 0.000 0.000 0.303 224 S C 0.655 175.340 174.600 0.142 0.000 1.123 224 S CA 0.435 58.707 58.200 0.121 0.000 1.138 224 S CB -0.557 62.670 63.200 0.045 0.000 0.984 224 S HN 1.089 nan 8.310 nan 0.000 0.474 225 G N 5.343 114.221 108.800 0.130 0.000 2.565 225 G HA2 -0.310 3.650 3.960 0.000 0.000 0.295 225 G HA3 -0.310 3.650 3.960 0.000 0.000 0.295 225 G C 0.470 175.458 174.900 0.147 0.000 1.165 225 G CA 0.400 45.558 45.100 0.097 0.000 0.977 225 G HN 0.693 nan 8.290 nan 0.000 0.546 226 R N 0.948 121.536 120.500 0.147 0.000 2.359 226 R HA 0.250 4.590 4.340 0.000 0.000 0.231 226 R C 1.101 177.651 176.300 0.417 0.000 0.913 226 R CA 0.328 56.549 56.100 0.202 0.000 1.075 226 R CB 0.431 30.780 30.300 0.082 0.000 1.087 226 R HN 0.554 nan 8.270 nan 0.000 0.515 227 Q N 2.122 122.130 119.800 0.347 0.000 2.314 227 Q HA 0.260 4.600 4.340 0.000 0.000 0.259 227 Q C -2.475 173.540 176.000 0.026 0.000 0.951 227 Q CA -2.506 53.405 55.803 0.181 0.000 0.909 227 Q CB 1.519 30.296 28.738 0.066 0.000 1.236 227 Q HN -0.127 nan 8.270 nan 0.000 0.444 228 P HA -0.005 nan 4.420 nan 0.000 0.276 228 P C -0.166 176.861 177.300 -0.457 0.000 1.253 228 P CA -0.017 62.527 63.100 -0.927 0.000 0.766 228 P CB 1.328 32.334 31.700 -1.156 0.000 0.845 229 V N 2.126 121.818 119.914 -0.371 0.000 2.575 229 V HA 0.079 4.199 4.120 0.000 0.000 0.242 229 V C 1.188 177.117 176.094 -0.274 0.000 1.045 229 V CA 1.701 63.860 62.300 -0.236 0.000 1.065 229 V CB 0.091 31.820 31.823 -0.157 0.000 0.717 229 V HN 0.649 nan 8.190 nan 0.000 0.467 230 T N -1.124 113.223 114.554 -0.345 0.000 2.885 230 T HA 0.725 5.075 4.350 0.000 0.000 0.322 230 T C -1.748 172.638 174.700 -0.522 0.000 1.387 230 T CA 0.193 62.049 62.100 -0.407 0.000 1.041 230 T CB 1.778 70.490 68.868 -0.259 0.000 1.287 230 T HN 0.432 nan 8.240 nan 0.000 0.491 231 A N 1.532 123.831 122.820 -0.868 0.000 2.539 231 A HA 1.026 5.346 4.320 0.000 0.000 0.296 231 A C -0.926 176.256 177.584 -0.669 0.000 1.073 231 A CA -0.260 51.313 52.037 -0.774 0.000 0.700 231 A CB 1.550 20.006 19.000 -0.907 0.000 1.296 231 A HN 1.685 nan 8.150 nan 0.000 0.405 232 A N 0.807 123.483 122.820 -0.239 0.000 2.572 232 A HA 0.842 5.162 4.320 0.000 0.000 0.295 232 A C -0.672 176.939 177.584 0.044 0.000 1.072 232 A CA -0.583 51.422 52.037 -0.054 0.000 0.691 232 A CB 1.320 20.307 19.000 -0.021 0.000 1.291 232 A HN 1.181 nan 8.150 nan 0.000 0.404 233 R N 2.235 122.789 120.500 0.090 0.000 2.337 233 R HA 0.635 4.975 4.340 0.000 0.000 0.319 233 R C -1.888 174.438 176.300 0.044 0.000 0.954 233 R CA -0.456 55.693 56.100 0.083 0.000 0.840 233 R CB 0.531 30.892 30.300 0.102 0.000 1.164 233 R HN 0.654 nan 8.270 nan 0.000 0.472 234 L N 6.481 127.721 121.223 0.028 0.000 2.276 234 L HA 0.467 4.807 4.340 0.000 0.000 0.286 234 L C -0.793 176.004 176.870 -0.121 0.000 1.024 234 L CA -0.975 53.828 54.840 -0.062 0.000 0.826 234 L CB 1.464 43.532 42.059 0.014 0.000 1.211 234 L HN 0.571 nan 8.230 nan 0.000 0.422 235 I N 2.798 123.223 120.570 -0.242 0.000 2.378 235 I HA 0.354 4.524 4.170 0.000 0.000 0.291 235 I C -0.069 175.867 176.117 -0.301 0.000 0.992 235 I CA -0.188 61.029 61.300 -0.138 0.000 1.154 235 I CB 1.170 39.134 38.000 -0.059 0.000 1.315 235 I HN 0.418 nan 8.210 nan 0.000 0.448 236 H N 5.543 124.615 119.070 0.004 0.000 2.529 236 H HA 0.375 4.931 4.556 0.000 0.000 0.348 236 H C -2.527 172.818 175.328 0.028 0.000 1.079 236 H CA -2.092 53.956 56.048 -0.001 0.000 1.198 236 H CB 1.830 31.617 29.762 0.042 0.000 1.521 236 H HN 0.219 nan 8.280 nan 0.000 0.514 237 P HA -0.063 nan 4.420 nan 0.000 0.264 237 P C 1.242 178.611 177.300 0.115 0.000 1.193 237 P CA 0.366 63.521 63.100 0.091 0.000 0.763 237 P CB 0.669 32.404 31.700 0.058 0.000 0.810 238 G N 2.563 111.413 108.800 0.083 0.000 2.469 238 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 238 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 238 G C 1.408 176.339 174.900 0.051 0.000 1.136 238 G CA 1.051 46.189 45.100 0.063 0.000 0.759 238 G HN 0.572 nan 8.290 nan 0.000 0.562 239 S N -0.368 115.362 115.700 0.050 0.000 2.561 239 S HA 0.121 4.591 4.470 0.000 0.000 0.225 239 S C 1.933 176.566 174.600 0.054 0.000 0.977 239 S CA 0.437 58.661 58.200 0.041 0.000 0.926 239 S CB 0.030 63.251 63.200 0.035 0.000 0.769 239 S HN 0.487 nan 8.310 nan 0.000 0.533 240 R N -0.604 119.946 120.500 0.084 0.000 2.446 240 R HA 0.356 4.696 4.340 0.000 0.000 0.254 240 R C -0.345 176.057 176.300 0.170 0.000 0.918 240 R CA 0.017 56.180 56.100 0.105 0.000 1.069 240 R CB 0.352 30.710 30.300 0.096 0.000 1.194 240 R HN 0.483 nan 8.270 nan 0.000 0.534 241 H N 0.830 119.911 119.070 0.017 0.000 2.996 241 H HA 0.409 4.965 4.556 0.000 0.000 0.368 241 H C -1.288 173.995 175.328 -0.076 0.000 1.185 241 H CA -0.997 55.033 56.048 -0.029 0.000 1.160 241 H CB 1.224 30.962 29.762 -0.040 0.000 1.820 241 H HN 0.013 nan 8.280 nan 0.000 0.547 242 R N 3.893 124.011 120.500 -0.636 0.000 2.739 242 R HA 0.563 4.903 4.340 0.000 0.000 0.271 242 R C -1.562 174.356 176.300 -0.637 0.000 1.010 242 R CA -1.084 54.732 56.100 -0.473 0.000 0.897 242 R CB 1.662 31.822 30.300 -0.233 0.000 1.236 242 R HN 0.358 nan 8.270 nan 0.000 0.466 243 L N 1.290 122.282 121.223 -0.385 0.000 2.309 243 L HA 0.528 4.868 4.340 0.000 0.000 0.282 243 L C -0.313 176.456 176.870 -0.167 0.000 1.036 243 L CA -0.662 54.011 54.840 -0.279 0.000 0.806 243 L CB 1.607 43.546 42.059 -0.200 0.000 1.220 243 L HN 0.664 nan 8.230 nan 0.000 0.429 244 E N 1.234 121.360 120.200 -0.122 0.000 2.293 244 E HA 0.724 5.074 4.350 0.000 0.000 0.270 244 E C -0.640 175.948 176.600 -0.019 0.000 0.879 244 E CA -0.712 55.647 56.400 -0.069 0.000 0.756 244 E CB 2.690 32.346 29.700 -0.074 0.000 1.208 244 E HN 0.736 nan 8.360 nan 0.000 0.428 245 G N 1.588 110.405 108.800 0.028 0.000 2.719 245 G HA2 0.611 4.571 3.960 0.000 0.000 0.298 245 G HA3 0.611 4.571 3.960 0.000 0.000 0.298 245 G C -1.509 173.431 174.900 0.066 0.000 1.411 245 G CA -0.640 44.531 45.100 0.119 0.000 0.991 245 G HN 0.353 nan 8.290 nan 0.000 0.509 246 R N 0.736 121.245 120.500 0.015 0.000 2.604 246 R HA 0.768 5.108 4.340 0.000 0.000 0.281 246 R C -1.695 174.500 176.300 -0.175 0.000 1.020 246 R CA -0.813 55.105 56.100 -0.304 0.000 0.899 246 R CB 1.424 31.601 30.300 -0.204 0.000 1.205 246 R HN 0.702 nan 8.270 nan 0.000 0.450 247 F N -0.705 119.236 119.950 -0.015 0.000 2.665 247 F HA 0.393 4.920 4.527 0.000 0.000 0.308 247 F C -0.533 175.261 175.800 -0.009 0.000 1.112 247 F CA -1.143 56.850 58.000 -0.012 0.000 0.972 247 F CB 1.037 40.031 39.000 -0.011 0.000 1.295 247 F HN 0.433 nan 8.300 nan 0.000 0.440 248 T N -0.394 114.276 114.554 0.193 0.000 2.898 248 T HA 0.434 4.784 4.350 0.000 0.000 0.301 248 T C -0.219 174.617 174.700 0.227 0.000 1.049 248 T CA -0.853 61.330 62.100 0.138 0.000 1.095 248 T CB 1.099 70.012 68.868 0.075 0.000 0.976 248 T HN 0.711 nan 8.240 nan 0.000 0.539 249 K N 0.000 120.497 120.400 0.161 0.000 2.780 249 K HA 0.000 4.320 4.320 0.000 0.000 0.191 249 K CA 0.000 56.375 56.287 0.146 0.000 0.838 249 K CB 0.000 32.574 32.500 0.124 0.000 1.064 249 K HN 0.000 nan 8.250 nan 0.000 0.543