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 1z9w_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADRIELRGLT VHGXXXXXXX XXXXGQRFVI DVTVWIDLAE AANSDDLADT DATA SEQUENCE YDYVRLASRA AEIVAGPPRK LIETVGAEIA DHVMDDQRVH AVEVAVHKPQ DATA SEQUENCE APIPQTFDDV AVVIRRSRR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.676 177.584 0.153 0.000 1.274 2 A CA 0.000 52.118 52.037 0.134 0.000 0.836 2 A CB 0.000 19.048 19.000 0.080 0.000 0.831 3 D N 1.196 121.683 120.400 0.145 0.000 2.185 3 D HA 0.618 5.258 4.640 0.000 0.000 0.247 3 D C -0.021 176.271 176.300 -0.013 0.000 1.027 3 D CA -0.079 53.956 54.000 0.059 0.000 0.861 3 D CB 1.362 42.189 40.800 0.045 0.000 1.202 3 D HN 0.686 nan 8.370 nan 0.000 0.453 4 R N 0.317 120.716 120.500 -0.168 0.000 2.836 4 R HA 0.776 5.116 4.340 0.000 0.000 0.269 4 R C -1.130 174.993 176.300 -0.296 0.000 1.010 4 R CA -0.903 54.959 56.100 -0.398 0.000 0.930 4 R CB 1.363 31.112 30.300 -0.917 0.000 1.218 4 R HN 0.283 nan 8.270 nan 0.000 0.473 5 I N 0.942 121.314 120.570 -0.329 0.000 2.436 5 I HA 0.309 4.479 4.170 0.000 0.000 0.289 5 I C -0.569 175.388 176.117 -0.266 0.000 1.010 5 I CA -0.737 60.429 61.300 -0.224 0.000 1.098 5 I CB 2.327 40.255 38.000 -0.120 0.000 1.266 5 I HN 0.565 nan 8.210 nan 0.000 0.434 6 E N 7.258 127.330 120.200 -0.213 0.000 2.155 6 E HA 0.519 4.869 4.350 0.000 0.000 0.264 6 E C -1.264 175.250 176.600 -0.144 0.000 0.886 6 E CA -0.589 55.697 56.400 -0.190 0.000 0.752 6 E CB 2.268 31.865 29.700 -0.171 0.000 1.133 6 E HN 0.425 nan 8.360 nan 0.000 0.414 7 L N 4.151 125.309 121.223 -0.108 0.000 2.316 7 L HA 0.494 4.834 4.340 0.000 0.000 0.280 7 L C -0.261 176.584 176.870 -0.043 0.000 1.006 7 L CA -0.904 53.887 54.840 -0.082 0.000 0.836 7 L CB 0.753 42.799 42.059 -0.022 0.000 1.221 7 L HN 0.210 nan 8.230 nan 0.000 0.418 8 R N 2.079 122.551 120.500 -0.047 0.000 2.589 8 R HA 0.602 4.942 4.340 0.000 0.000 0.293 8 R C 0.484 176.774 176.300 -0.016 0.000 0.963 8 R CA -0.914 55.170 56.100 -0.026 0.000 0.905 8 R CB 1.663 31.939 30.300 -0.039 0.000 1.144 8 R HN 0.776 nan 8.270 nan 0.000 0.459 9 G N 1.644 110.440 108.800 -0.006 0.000 2.291 9 G HA2 -0.248 3.712 3.960 0.000 0.000 0.271 9 G HA3 -0.248 3.712 3.960 0.000 0.000 0.271 9 G C -0.605 174.302 174.900 0.012 0.000 1.099 9 G CA 0.026 45.119 45.100 -0.011 0.000 0.919 9 G HN 0.426 nan 8.290 nan 0.000 0.496 10 L N 1.234 122.477 121.223 0.033 0.000 2.278 10 L HA 0.744 5.084 4.340 0.000 0.000 0.287 10 L C 0.419 177.315 176.870 0.045 0.000 1.072 10 L CA -0.148 54.719 54.840 0.046 0.000 0.819 10 L CB 1.183 43.279 42.059 0.061 0.000 1.176 10 L HN 0.104 nan 8.230 nan 0.000 0.435 11 T N 5.209 119.785 114.554 0.036 0.000 2.733 11 T HA 0.552 4.902 4.350 0.000 0.000 0.294 11 T C -0.407 174.305 174.700 0.019 0.000 0.956 11 T CA -0.211 61.895 62.100 0.010 0.000 0.987 11 T CB 0.719 69.593 68.868 0.009 0.000 0.920 11 T HN 0.420 nan 8.240 nan 0.000 0.470 12 V N 4.221 124.130 119.914 -0.008 0.000 2.735 12 V HA 0.433 4.553 4.120 0.000 0.000 0.310 12 V C -0.833 175.241 176.094 -0.034 0.000 1.061 12 V CA -0.988 61.335 62.300 0.038 0.000 0.913 12 V CB 2.038 33.895 31.823 0.056 0.000 1.005 12 V HN 0.866 nan 8.190 nan 0.000 0.428 13 H N 1.469 120.637 119.070 0.162 0.000 2.457 13 H HA 0.677 5.233 4.556 0.000 0.000 0.335 13 H C 0.512 175.946 175.328 0.178 0.000 1.115 13 H CA 0.311 56.474 56.048 0.191 0.000 1.219 13 H CB 1.716 31.542 29.762 0.106 0.000 1.471 13 H HN 0.870 nan 8.280 nan 0.000 0.491 27 Q N 0.523 120.389 119.800 0.109 0.000 2.296 27 Q HA 0.437 4.777 4.340 0.000 0.000 0.262 27 Q C 0.628 176.498 176.000 -0.217 0.000 0.981 27 Q CA -0.107 55.650 55.803 -0.076 0.000 0.905 27 Q CB 0.527 29.159 28.738 -0.177 0.000 1.186 27 Q HN 0.418 nan 8.270 nan 0.000 0.399 28 R N 3.123 123.448 120.500 -0.292 0.000 2.590 28 R HA 0.182 4.523 4.340 0.000 0.000 0.274 28 R C -0.835 175.134 176.300 -0.552 0.000 1.061 28 R CA 0.294 56.144 56.100 -0.416 0.000 1.081 28 R CB 0.394 30.537 30.300 -0.262 0.000 0.984 28 R HN 0.521 nan 8.270 nan 0.000 0.448 29 F N 1.077 120.924 119.950 -0.172 0.000 2.507 29 F HA 0.336 4.863 4.527 0.000 0.000 0.325 29 F C -0.011 175.757 175.800 -0.054 0.000 1.116 29 F CA -0.926 57.034 58.000 -0.066 0.000 0.930 29 F CB 1.724 40.700 39.000 -0.039 0.000 1.146 29 F HN 0.028 nan 8.300 nan 0.000 0.447 30 V N 4.862 124.874 119.914 0.163 0.000 2.459 30 V HA 0.509 4.629 4.120 0.000 0.000 0.295 30 V C -0.107 176.106 176.094 0.197 0.000 1.029 30 V CA -0.696 61.670 62.300 0.110 0.000 0.874 30 V CB 1.748 33.573 31.823 0.005 0.000 0.985 30 V HN 0.565 nan 8.190 nan 0.000 0.438 31 I N 4.045 124.702 120.570 0.143 0.000 2.509 31 I HA 0.540 4.711 4.170 0.000 0.000 0.293 31 I C -0.954 175.237 176.117 0.123 0.000 1.020 31 I CA -0.535 60.855 61.300 0.149 0.000 1.088 31 I CB 2.205 40.264 38.000 0.098 0.000 1.267 31 I HN 0.563 nan 8.210 nan 0.000 0.430 32 D N 5.721 126.204 120.400 0.138 0.000 2.457 32 D HA 0.599 5.240 4.640 0.000 0.000 0.240 32 D C -0.947 175.389 176.300 0.059 0.000 1.041 32 D CA -0.374 53.676 54.000 0.084 0.000 0.861 32 D CB 3.404 44.257 40.800 0.089 0.000 1.394 32 D HN 0.063 nan 8.370 nan 0.000 0.473 33 V N 1.005 120.934 119.914 0.025 0.000 2.686 33 V HA 0.390 4.510 4.120 0.000 0.000 0.306 33 V C -0.181 175.874 176.094 -0.065 0.000 1.065 33 V CA -0.545 61.759 62.300 0.006 0.000 0.894 33 V CB 2.238 34.078 31.823 0.028 0.000 1.004 33 V HN 0.568 nan 8.190 nan 0.000 0.424 34 T N 3.619 118.117 114.554 -0.093 0.000 2.823 34 T HA 0.681 5.032 4.350 0.000 0.000 0.279 34 T C -0.582 173.952 174.700 -0.276 0.000 0.998 34 T CA -0.485 61.444 62.100 -0.284 0.000 0.994 34 T CB 1.776 70.368 68.868 -0.459 0.000 0.960 34 T HN 0.387 nan 8.240 nan 0.000 0.448 35 V N 3.169 122.848 119.914 -0.392 0.000 2.443 35 V HA 0.351 4.471 4.120 0.000 0.000 0.293 35 V C -0.623 175.306 176.094 -0.275 0.000 1.021 35 V CA -1.123 61.007 62.300 -0.283 0.000 0.848 35 V CB 1.369 32.890 31.823 -0.504 0.000 0.998 35 V HN 0.828 nan 8.190 nan 0.000 0.424 36 W N 6.167 127.416 121.300 -0.084 0.000 2.335 36 W HA 0.739 5.399 4.660 0.000 0.000 0.306 36 W C -0.203 176.279 176.519 -0.062 0.000 1.216 36 W CA -0.340 57.002 57.345 -0.005 0.000 1.237 36 W CB 1.451 30.953 29.460 0.071 0.000 1.243 36 W HN 0.484 nan 8.180 nan 0.000 0.493 37 I N 3.007 123.650 120.570 0.121 0.000 2.718 37 I HA -0.003 4.167 4.170 0.000 0.000 0.287 37 I C -1.167 174.968 176.117 0.030 0.000 1.645 37 I CA -0.585 60.636 61.300 -0.132 0.000 1.030 37 I CB 1.543 39.467 38.000 -0.126 0.000 1.470 37 I HN 0.106 nan 8.210 nan 0.000 0.455 38 D N 7.506 127.944 120.400 0.063 0.000 2.389 38 D HA 0.334 4.974 4.640 0.000 0.000 0.247 38 D C -0.147 176.191 176.300 0.063 0.000 1.128 38 D CA 0.270 54.342 54.000 0.121 0.000 0.884 38 D CB 1.073 41.963 40.800 0.151 0.000 1.194 38 D HN 0.341 nan 8.370 nan 0.000 0.441 39 L N 1.711 122.970 121.223 0.061 0.000 2.416 39 L HA 0.292 4.633 4.340 0.000 0.000 0.272 39 L C 1.111 178.008 176.870 0.045 0.000 1.161 39 L CA -0.590 54.279 54.840 0.048 0.000 0.845 39 L CB 0.474 42.557 42.059 0.041 0.000 1.119 39 L HN 0.384 nan 8.230 nan 0.000 0.464 40 A N 3.661 126.506 122.820 0.041 0.000 2.366 40 A HA 0.193 4.513 4.320 0.000 0.000 0.250 40 A C 0.222 177.823 177.584 0.029 0.000 1.099 40 A CA -0.537 51.520 52.037 0.033 0.000 0.794 40 A CB 0.179 19.196 19.000 0.029 0.000 1.056 40 A HN 0.692 nan 8.150 nan 0.000 0.499 41 E N 0.055 120.270 120.200 0.024 0.000 2.413 41 E HA 0.203 4.553 4.350 0.000 0.000 0.263 41 E C 1.378 177.988 176.600 0.018 0.000 1.015 41 E CA 0.613 57.025 56.400 0.021 0.000 0.916 41 E CB 0.590 30.300 29.700 0.017 0.000 0.947 41 E HN 0.664 nan 8.360 nan 0.000 0.440 42 A N 3.677 126.507 122.820 0.017 0.000 1.917 42 A HA -0.261 4.059 4.320 0.000 0.000 0.219 42 A C 2.157 179.749 177.584 0.012 0.000 1.182 42 A CA 2.377 54.423 52.037 0.015 0.000 0.633 42 A CB -0.654 18.354 19.000 0.014 0.000 0.819 42 A HN 0.700 nan 8.150 nan 0.000 0.448 43 A N -0.186 122.640 122.820 0.011 0.000 1.997 43 A HA -0.229 4.091 4.320 0.000 0.000 0.221 43 A C 1.759 179.348 177.584 0.008 0.000 1.172 43 A CA 1.938 53.981 52.037 0.009 0.000 0.645 43 A CB -0.483 18.522 19.000 0.009 0.000 0.813 43 A HN 0.632 nan 8.150 nan 0.000 0.454 44 N N -0.810 117.895 118.700 0.009 0.000 2.220 44 N HA 0.049 4.789 4.740 0.000 0.000 0.195 44 N C -0.150 175.364 175.510 0.006 0.000 1.123 44 N CA 0.790 53.844 53.050 0.007 0.000 0.874 44 N CB 0.448 38.939 38.487 0.007 0.000 0.995 44 N HN 0.528 nan 8.380 nan 0.000 0.498 45 S N -0.193 115.512 115.700 0.009 0.000 2.503 45 S HA 0.435 4.906 4.470 0.000 0.000 0.301 45 S C -0.019 174.586 174.600 0.008 0.000 1.087 45 S CA -0.714 57.491 58.200 0.008 0.000 1.042 45 S CB 2.460 65.669 63.200 0.016 0.000 1.043 45 S HN -0.140 nan 8.310 nan 0.000 0.489 46 D N 0.663 121.065 120.400 0.004 0.000 2.379 46 D HA 0.262 4.903 4.640 0.000 0.000 0.208 46 D C -0.306 176.001 176.300 0.011 0.000 1.065 46 D CA 0.619 54.622 54.000 0.005 0.000 0.848 46 D CB 0.368 41.168 40.800 -0.001 0.000 0.949 46 D HN 0.768 nan 8.370 nan 0.000 0.509 47 D N -1.307 119.103 120.400 0.016 0.000 2.639 47 D HA 0.072 4.712 4.640 0.000 0.000 0.271 47 D C 0.529 176.862 176.300 0.056 0.000 1.254 47 D CA -0.699 53.323 54.000 0.036 0.000 0.810 47 D CB 1.101 41.920 40.800 0.032 0.000 1.351 47 D HN -0.271 nan 8.370 nan 0.000 0.427 48 L N 2.494 123.778 121.223 0.101 0.000 2.013 48 L HA 0.018 4.358 4.340 0.000 0.000 0.212 48 L C 1.981 178.947 176.870 0.160 0.000 1.073 48 L CA 2.812 57.738 54.840 0.144 0.000 0.753 48 L CB -1.104 41.069 42.059 0.191 0.000 0.890 48 L HN 0.621 nan 8.230 nan 0.000 0.432 49 A N -1.351 121.552 122.820 0.138 0.000 2.234 49 A HA -0.198 4.122 4.320 0.000 0.000 0.216 49 A C 1.839 179.369 177.584 -0.091 0.000 1.167 49 A CA 1.700 53.694 52.037 -0.072 0.000 0.698 49 A CB -0.729 18.058 19.000 -0.355 0.000 0.779 49 A HN 0.605 nan 8.150 nan 0.000 0.475 50 D N -1.144 119.241 120.400 -0.025 0.000 2.249 50 D HA -0.035 4.605 4.640 0.000 0.000 0.205 50 D C 1.822 178.120 176.300 -0.003 0.000 0.962 50 D CA 1.459 55.441 54.000 -0.029 0.000 0.860 50 D CB -0.156 40.636 40.800 -0.013 0.000 0.955 50 D HN 0.377 nan 8.370 nan 0.000 0.505 51 T N -0.548 114.029 114.554 0.039 0.000 2.698 51 T HA -0.126 4.225 4.350 0.000 0.000 0.260 51 T C 0.393 175.164 174.700 0.119 0.000 1.044 51 T CA 0.905 63.050 62.100 0.074 0.000 1.149 51 T CB 0.063 68.989 68.868 0.096 0.000 0.864 51 T HN 0.111 nan 8.240 nan 0.000 0.419 52 Y N 1.131 121.451 120.300 0.033 0.000 2.361 52 Y HA 0.379 4.929 4.550 0.000 0.000 0.328 52 Y C -1.573 174.358 175.900 0.052 0.000 1.044 52 Y CA -1.596 56.528 58.100 0.040 0.000 1.085 52 Y CB 1.465 39.956 38.460 0.052 0.000 1.194 52 Y HN -0.109 nan 8.280 nan 0.000 0.438 53 D N 5.092 124.937 120.400 -0.924 0.000 2.494 53 D HA 0.030 4.671 4.640 0.000 0.000 0.217 53 D C 0.332 176.276 176.300 -0.594 0.000 1.153 53 D CA -0.181 53.444 54.000 -0.624 0.000 0.954 53 D CB -0.025 40.495 40.800 -0.466 0.000 1.034 53 D HN 0.621 nan 8.370 nan 0.000 0.518 54 Y N 1.262 121.477 120.300 -0.142 0.000 2.561 54 Y HA 0.058 4.608 4.550 0.000 0.000 0.291 54 Y C 1.615 177.523 175.900 0.014 0.000 1.141 54 Y CA -0.156 57.979 58.100 0.058 0.000 1.303 54 Y CB -0.572 37.976 38.460 0.145 0.000 1.015 54 Y HN 0.093 nan 8.280 nan 0.000 0.547 55 V N 1.390 120.963 119.914 -0.568 0.000 2.261 55 V HA -0.272 3.849 4.120 0.000 0.000 0.246 55 V C 2.552 178.569 176.094 -0.128 0.000 1.047 55 V CA 2.289 64.418 62.300 -0.285 0.000 1.015 55 V CB -0.556 31.056 31.823 -0.350 0.000 0.642 55 V HN 0.380 nan 8.190 nan 0.000 0.446 56 R N -0.671 119.739 120.500 -0.149 0.000 2.115 56 R HA -0.080 4.260 4.340 0.000 0.000 0.226 56 R C 2.220 178.513 176.300 -0.012 0.000 1.100 56 R CA 1.120 57.175 56.100 -0.074 0.000 0.980 56 R CB -0.488 29.766 30.300 -0.075 0.000 0.875 56 R HN 0.389 nan 8.270 nan 0.000 0.445 57 L N 0.910 122.157 121.223 0.040 0.000 2.012 57 L HA -0.162 4.178 4.340 0.000 0.000 0.210 57 L C 2.228 179.144 176.870 0.075 0.000 1.073 57 L CA 2.075 56.999 54.840 0.141 0.000 0.748 57 L CB -0.553 41.681 42.059 0.292 0.000 0.891 57 L HN 0.103 nan 8.230 nan 0.000 0.431 58 A N -1.573 121.295 122.820 0.080 0.000 1.930 58 A HA -0.140 4.180 4.320 0.000 0.000 0.217 58 A C 2.319 179.915 177.584 0.020 0.000 1.175 58 A CA 1.768 53.845 52.037 0.066 0.000 0.627 58 A CB -0.834 18.224 19.000 0.096 0.000 0.815 58 A HN 0.561 nan 8.150 nan 0.000 0.443 59 S N -0.239 115.459 115.700 -0.003 0.000 2.343 59 S HA -0.180 4.290 4.470 0.000 0.000 0.219 59 S C 2.076 176.645 174.600 -0.052 0.000 1.033 59 S CA 1.561 59.747 58.200 -0.023 0.000 1.014 59 S CB -0.420 62.759 63.200 -0.034 0.000 0.915 59 S HN 0.599 nan 8.310 nan 0.000 0.435 60 R N 2.093 122.535 120.500 -0.095 0.000 2.103 60 R HA -0.069 4.271 4.340 0.000 0.000 0.242 60 R C 2.157 178.373 176.300 -0.140 0.000 1.142 60 R CA 1.839 57.833 56.100 -0.176 0.000 0.960 60 R CB -1.050 29.017 30.300 -0.388 0.000 0.858 60 R HN 0.378 nan 8.270 nan 0.000 0.439 61 A N -0.149 122.616 122.820 -0.091 0.000 1.898 61 A HA 0.023 4.344 4.320 0.000 0.000 0.216 61 A C 2.368 179.919 177.584 -0.056 0.000 1.181 61 A CA 1.639 53.638 52.037 -0.064 0.000 0.620 61 A CB -1.006 17.987 19.000 -0.011 0.000 0.819 61 A HN 0.488 nan 8.150 nan 0.000 0.442 62 A N 0.300 123.103 122.820 -0.029 0.000 1.877 62 A HA -0.199 4.122 4.320 0.000 0.000 0.216 62 A C 1.863 179.432 177.584 -0.025 0.000 1.186 62 A CA 1.755 53.786 52.037 -0.011 0.000 0.620 62 A CB -0.641 18.369 19.000 0.017 0.000 0.822 62 A HN 0.654 nan 8.150 nan 0.000 0.443 63 E N -0.094 120.082 120.200 -0.039 0.000 2.049 63 E HA -0.209 4.141 4.350 0.000 0.000 0.198 63 E C 1.881 178.445 176.600 -0.059 0.000 1.007 63 E CA 1.442 57.816 56.400 -0.044 0.000 0.809 63 E CB -0.437 29.232 29.700 -0.052 0.000 0.749 63 E HN 0.666 nan 8.360 nan 0.000 0.450 64 I N 0.862 121.383 120.570 -0.082 0.000 2.151 64 I HA -0.307 3.863 4.170 0.000 0.000 0.243 64 I C 2.342 178.390 176.117 -0.114 0.000 1.080 64 I CA 1.104 62.348 61.300 -0.093 0.000 1.339 64 I CB -0.163 37.774 38.000 -0.105 0.000 1.039 64 I HN 0.021 nan 8.210 nan 0.000 0.409 65 V N 0.487 120.318 119.914 -0.137 0.000 2.407 65 V HA -0.161 3.959 4.120 0.000 0.000 0.245 65 V C 2.528 178.556 176.094 -0.109 0.000 1.041 65 V CA 1.678 63.851 62.300 -0.211 0.000 1.040 65 V CB -0.764 30.889 31.823 -0.284 0.000 0.671 65 V HN 0.482 nan 8.190 nan 0.000 0.455 66 A N 0.355 123.151 122.820 -0.040 0.000 2.125 66 A HA 0.127 4.447 4.320 0.000 0.000 0.219 66 A C 1.624 179.206 177.584 -0.003 0.000 1.156 66 A CA 1.097 53.139 52.037 0.007 0.000 0.671 66 A CB -0.964 18.050 19.000 0.023 0.000 0.794 66 A HN 0.543 nan 8.150 nan 0.000 0.459 67 G N -0.381 108.404 108.800 -0.025 0.000 2.712 67 G HA2 0.377 4.337 3.960 0.000 0.000 0.258 67 G HA3 0.377 4.337 3.960 0.000 0.000 0.258 67 G C -2.368 172.526 174.900 -0.011 0.000 1.241 67 G CA -0.946 44.142 45.100 -0.020 0.000 0.923 67 G HN 0.176 nan 8.290 nan 0.000 0.548 68 P HA 0.013 nan 4.420 nan 0.000 0.249 68 P C -1.662 175.637 177.300 -0.002 0.000 1.140 68 P CA -0.514 62.585 63.100 -0.002 0.000 0.803 68 P CB 0.209 31.907 31.700 -0.004 0.000 0.745 69 P HA -0.279 nan 4.420 nan 0.000 0.223 69 P C 0.849 178.155 177.300 0.010 0.000 1.153 69 P CA 1.750 64.861 63.100 0.018 0.000 0.832 69 P CB -0.510 31.205 31.700 0.025 0.000 0.762 70 R N -0.584 119.916 120.500 -0.001 0.000 4.828 70 R HA 0.305 4.645 4.340 0.000 0.000 0.167 70 R C 0.971 177.260 176.300 -0.018 0.000 2.071 70 R CA 1.209 57.306 56.100 -0.004 0.000 1.630 70 R CB -1.905 28.391 30.300 -0.007 0.000 1.359 70 R HN 0.412 nan 8.270 nan 0.000 0.834 71 K N 2.129 122.519 120.400 -0.016 0.000 2.526 71 K HA 0.525 4.845 4.320 0.000 0.000 0.214 71 K C -0.019 176.564 176.600 -0.029 0.000 1.088 71 K CA -0.498 55.756 56.287 -0.055 0.000 1.058 71 K CB -0.109 32.337 32.500 -0.090 0.000 1.653 71 K HN 0.561 nan 8.250 nan 0.000 0.521 72 L N 1.651 122.864 121.223 -0.017 0.000 2.453 72 L HA 0.252 4.592 4.340 0.000 0.000 0.272 72 L C 1.990 178.857 176.870 -0.004 0.000 1.182 72 L CA -0.221 54.624 54.840 0.008 0.000 0.858 72 L CB 0.971 43.034 42.059 0.007 0.000 1.120 72 L HN 0.615 nan 8.230 nan 0.000 0.474 73 I N 1.373 121.974 120.570 0.052 0.000 2.423 73 I HA -0.266 3.904 4.170 0.000 0.000 0.254 73 I C 1.573 177.696 176.117 0.010 0.000 1.151 73 I CA 1.610 62.951 61.300 0.069 0.000 1.421 73 I CB 0.282 38.369 38.000 0.146 0.000 1.079 73 I HN 0.800 nan 8.210 nan 0.000 0.431 74 E N -0.385 119.815 120.200 0.001 0.000 2.250 74 E HA -0.058 4.292 4.350 0.000 0.000 0.192 74 E C 1.865 178.455 176.600 -0.016 0.000 0.986 74 E CA 0.924 57.318 56.400 -0.010 0.000 0.849 74 E CB -0.245 29.451 29.700 -0.008 0.000 0.797 74 E HN 0.311 nan 8.360 nan 0.000 0.482 75 T N 0.458 114.999 114.554 -0.022 0.000 2.857 75 T HA -0.079 4.271 4.350 0.000 0.000 0.266 75 T C 2.001 176.675 174.700 -0.044 0.000 1.048 75 T CA 0.908 62.991 62.100 -0.028 0.000 1.139 75 T CB -0.167 68.684 68.868 -0.028 0.000 0.874 75 T HN -0.028 nan 8.240 nan 0.000 0.455 76 V N 1.506 121.377 119.914 -0.072 0.000 2.295 76 V HA -0.101 4.020 4.120 0.000 0.000 0.246 76 V C 2.868 178.932 176.094 -0.051 0.000 1.049 76 V CA 2.058 64.299 62.300 -0.098 0.000 1.024 76 V CB -1.367 30.345 31.823 -0.185 0.000 0.648 76 V HN 0.576 nan 8.190 nan 0.000 0.447 77 G N -0.369 108.411 108.800 -0.033 0.000 2.459 77 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 77 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 77 G C 1.793 176.695 174.900 0.003 0.000 1.183 77 G CA 1.210 46.304 45.100 -0.010 0.000 0.776 77 G HN 0.618 nan 8.290 nan 0.000 0.552 78 A N 0.584 123.403 122.820 -0.002 0.000 1.908 78 A HA -0.051 4.269 4.320 0.000 0.000 0.218 78 A C 2.187 179.782 177.584 0.018 0.000 1.181 78 A CA 2.041 54.083 52.037 0.007 0.000 0.627 78 A CB -0.437 18.564 19.000 0.001 0.000 0.818 78 A HN 0.474 nan 8.150 nan 0.000 0.445 79 E N -0.434 119.772 120.200 0.010 0.000 2.028 79 E HA -0.155 4.195 4.350 0.000 0.000 0.191 79 E C 1.938 178.574 176.600 0.060 0.000 0.988 79 E CA 1.233 57.647 56.400 0.024 0.000 0.799 79 E CB -0.334 29.364 29.700 -0.004 0.000 0.755 79 E HN 0.683 nan 8.360 nan 0.000 0.447 80 I N 1.481 122.076 120.570 0.041 0.000 2.113 80 I HA -0.374 3.796 4.170 0.000 0.000 0.242 80 I C 2.611 178.801 176.117 0.121 0.000 1.064 80 I CA 1.459 62.812 61.300 0.087 0.000 1.320 80 I CB -0.496 37.539 38.000 0.058 0.000 1.028 80 I HN 0.104 nan 8.210 nan 0.000 0.406 81 A N 0.570 123.435 122.820 0.074 0.000 1.892 81 A HA -0.278 4.043 4.320 0.000 0.000 0.218 81 A C 1.982 179.604 177.584 0.062 0.000 1.188 81 A CA 2.426 54.500 52.037 0.063 0.000 0.631 81 A CB -0.759 18.265 19.000 0.041 0.000 0.822 81 A HN 0.441 nan 8.150 nan 0.000 0.447 82 D N -1.702 118.736 120.400 0.063 0.000 2.144 82 D HA -0.116 4.525 4.640 0.000 0.000 0.200 82 D C 1.698 178.040 176.300 0.070 0.000 0.978 82 D CA 1.701 55.734 54.000 0.053 0.000 0.833 82 D CB -0.600 40.228 40.800 0.048 0.000 0.961 82 D HN 0.800 nan 8.370 nan 0.000 0.470 83 H N 1.048 120.137 119.070 0.031 0.000 2.270 83 H HA -0.084 4.472 4.556 0.000 0.000 0.299 83 H C 1.977 177.345 175.328 0.068 0.000 1.077 83 H CA 1.858 57.931 56.048 0.041 0.000 1.294 83 H CB -0.388 29.397 29.762 0.038 0.000 1.371 83 H HN -0.128 nan 8.280 nan 0.000 0.491 84 V N 0.737 120.640 119.914 -0.018 0.000 2.324 84 V HA -0.323 3.798 4.120 0.000 0.000 0.250 84 V C 2.415 178.479 176.094 -0.051 0.000 1.060 84 V CA 2.089 64.375 62.300 -0.022 0.000 1.042 84 V CB -0.546 31.301 31.823 0.039 0.000 0.650 84 V HN 0.541 nan 8.190 nan 0.000 0.450 85 M N -0.627 118.959 119.600 -0.023 0.000 2.549 85 M HA -0.080 4.400 4.480 0.000 0.000 0.260 85 M C 1.704 177.986 176.300 -0.030 0.000 1.076 85 M CA 0.935 56.226 55.300 -0.016 0.000 1.090 85 M CB -1.259 31.343 32.600 0.003 0.000 1.418 85 M HN 0.376 nan 8.290 nan 0.000 0.486 86 D N 0.799 121.159 120.400 -0.067 0.000 2.178 86 D HA -0.116 4.524 4.640 0.000 0.000 0.201 86 D C 0.594 176.866 176.300 -0.047 0.000 0.980 86 D CA 1.023 54.987 54.000 -0.058 0.000 0.842 86 D CB -0.159 40.593 40.800 -0.081 0.000 0.948 86 D HN 0.313 nan 8.370 nan 0.000 0.472 87 D N 1.159 121.528 120.400 -0.052 0.000 2.344 87 D HA -0.029 4.611 4.640 0.000 0.000 0.253 87 D C 0.901 177.195 176.300 -0.010 0.000 1.255 87 D CA -0.077 53.911 54.000 -0.019 0.000 0.894 87 D CB 0.713 41.527 40.800 0.023 0.000 1.067 87 D HN -0.133 nan 8.370 nan 0.000 0.492 88 Q N 3.149 122.944 119.800 -0.008 0.000 2.500 88 Q HA -0.071 4.269 4.340 0.000 0.000 0.213 88 Q C 1.279 177.271 176.000 -0.013 0.000 0.974 88 Q CA 0.592 56.393 55.803 -0.004 0.000 0.918 88 Q CB 0.042 28.782 28.738 0.004 0.000 0.980 88 Q HN 0.579 nan 8.270 nan 0.000 0.505 89 R N -0.319 120.165 120.500 -0.027 0.000 2.275 89 R HA 0.078 4.418 4.340 0.000 0.000 0.199 89 R C 0.435 176.605 176.300 -0.218 0.000 0.989 89 R CA 0.009 56.063 56.100 -0.078 0.000 1.016 89 R CB 0.322 30.597 30.300 -0.040 0.000 0.918 89 R HN -0.066 nan 8.270 nan 0.000 0.473 90 V N 2.527 122.356 119.914 -0.143 0.000 2.439 90 V HA -0.040 4.080 4.120 0.000 0.000 0.271 90 V C 1.122 177.141 176.094 -0.125 0.000 1.040 90 V CA 0.026 62.224 62.300 -0.169 0.000 1.002 90 V CB 0.866 32.640 31.823 -0.082 0.000 1.000 90 V HN 0.314 nan 8.190 nan 0.000 0.477 91 H N 3.573 122.688 119.070 0.075 0.000 2.436 91 H HA 0.405 4.961 4.556 0.000 0.000 0.294 91 H C 0.757 176.100 175.328 0.025 0.000 1.048 91 H CA 1.087 57.163 56.048 0.046 0.000 1.353 91 H CB 0.505 30.299 29.762 0.054 0.000 1.414 91 H HN 0.720 nan 8.280 nan 0.000 0.536 92 A N 0.022 122.955 122.820 0.189 0.000 2.597 92 A HA 0.525 4.845 4.320 0.000 0.000 0.292 92 A C -1.504 176.238 177.584 0.263 0.000 1.057 92 A CA -0.329 51.776 52.037 0.115 0.000 0.674 92 A CB 1.507 20.439 19.000 -0.112 0.000 1.278 92 A HN 0.031 nan 8.150 nan 0.000 0.416 93 V N 0.079 120.115 119.914 0.203 0.000 3.049 93 V HA 0.819 4.940 4.120 0.000 0.000 0.309 93 V C -1.134 175.105 176.094 0.242 0.000 1.148 93 V CA -0.291 62.148 62.300 0.231 0.000 0.990 93 V CB 1.958 33.829 31.823 0.080 0.000 1.039 93 V HN 1.106 nan 8.190 nan 0.000 0.430 94 E N 3.751 124.117 120.200 0.276 0.000 2.244 94 E HA 0.652 5.002 4.350 0.000 0.000 0.260 94 E C -2.046 174.621 176.600 0.111 0.000 0.884 94 E CA -0.493 56.030 56.400 0.205 0.000 0.777 94 E CB 2.098 31.996 29.700 0.330 0.000 1.197 94 E HN 0.532 nan 8.360 nan 0.000 0.416 95 V N 3.260 123.216 119.914 0.070 0.000 2.409 95 V HA 0.650 4.770 4.120 0.000 0.000 0.291 95 V C -0.217 175.891 176.094 0.023 0.000 1.020 95 V CA -0.633 61.696 62.300 0.048 0.000 0.848 95 V CB 1.319 33.168 31.823 0.043 0.000 0.990 95 V HN 0.775 nan 8.190 nan 0.000 0.430 96 A N 5.328 128.161 122.820 0.022 0.000 2.271 96 A HA 0.804 5.124 4.320 0.000 0.000 0.317 96 A C -0.619 176.940 177.584 -0.042 0.000 1.245 96 A CA -0.462 51.544 52.037 -0.052 0.000 0.857 96 A CB 1.017 20.003 19.000 -0.023 0.000 1.175 96 A HN 0.680 nan 8.150 nan 0.000 0.512 97 V N 4.461 124.320 119.914 -0.090 0.000 2.384 97 V HA 0.353 4.473 4.120 0.000 0.000 0.287 97 V C -0.313 175.747 176.094 -0.057 0.000 1.020 97 V CA -0.546 61.760 62.300 0.010 0.000 0.850 97 V CB 1.063 32.915 31.823 0.050 0.000 0.987 97 V HN 0.869 nan 8.190 nan 0.000 0.436 98 H N 3.523 122.649 119.070 0.093 0.000 2.481 98 H HA 0.532 5.088 4.556 0.000 0.000 0.333 98 H C 0.181 175.532 175.328 0.038 0.000 1.066 98 H CA -0.505 55.572 56.048 0.048 0.000 1.209 98 H CB 1.851 31.627 29.762 0.023 0.000 1.445 98 H HN 0.709 nan 8.280 nan 0.000 0.488 99 K N 4.766 125.218 120.400 0.086 0.000 2.296 99 K HA 0.273 4.593 4.320 0.000 0.000 0.257 99 K C -2.851 173.725 176.600 -0.041 0.000 1.088 99 K CA -1.984 54.255 56.287 -0.080 0.000 0.980 99 K CB -0.147 32.274 32.500 -0.132 0.000 1.430 99 K HN 0.406 nan 8.250 nan 0.000 0.441 100 P HA -0.020 nan 4.420 nan 0.000 0.262 100 P C -0.769 176.504 177.300 -0.046 0.000 1.199 100 P CA 0.124 63.208 63.100 -0.028 0.000 0.763 100 P CB 0.701 32.374 31.700 -0.046 0.000 0.790 101 Q N 1.987 121.782 119.800 -0.008 0.000 2.293 101 Q HA 0.383 4.723 4.340 0.000 0.000 0.251 101 Q C 0.456 176.452 176.000 -0.007 0.000 0.930 101 Q CA -0.448 55.353 55.803 -0.003 0.000 0.893 101 Q CB 1.040 29.799 28.738 0.035 0.000 1.215 101 Q HN 0.509 nan 8.270 nan 0.000 0.425 102 A N 3.959 126.772 122.820 -0.012 0.000 2.546 102 A HA 0.211 4.531 4.320 0.000 0.000 0.243 102 A C -1.866 175.717 177.584 -0.001 0.000 1.063 102 A CA -0.753 51.279 52.037 -0.008 0.000 0.757 102 A CB -0.526 18.469 19.000 -0.007 0.000 0.991 102 A HN 0.399 nan 8.150 nan 0.000 0.503 103 P HA 0.341 nan 4.420 nan 0.000 0.260 103 P C -0.741 176.556 177.300 -0.005 0.000 1.651 103 P CA 0.222 63.321 63.100 -0.001 0.000 1.139 103 P CB 0.092 31.790 31.700 -0.003 0.000 1.756 104 I N 4.958 125.525 120.570 -0.005 0.000 2.377 104 I HA 0.420 4.590 4.170 0.000 0.000 0.293 104 I C -2.215 173.890 176.117 -0.020 0.000 0.987 104 I CA -3.008 58.286 61.300 -0.010 0.000 1.185 104 I CB 1.815 39.811 38.000 -0.006 0.000 1.341 104 I HN 0.139 nan 8.210 nan 0.000 0.455 105 P HA -0.007 nan 4.420 nan 0.000 0.269 105 P C -0.943 176.326 177.300 -0.052 0.000 1.217 105 P CA 0.088 63.166 63.100 -0.037 0.000 0.783 105 P CB 0.231 31.912 31.700 -0.030 0.000 0.898 106 Q N -1.274 118.479 119.800 -0.077 0.000 2.461 106 Q HA -0.246 4.095 4.340 0.000 0.000 0.264 106 Q C -0.817 175.098 176.000 -0.142 0.000 1.085 106 Q CA 1.412 57.148 55.803 -0.113 0.000 1.006 106 Q CB -2.875 25.814 28.738 -0.083 0.000 1.437 106 Q HN 0.555 nan 8.270 nan 0.000 0.514 107 T N -3.261 111.214 114.554 -0.132 0.000 2.916 107 T HA 0.721 5.071 4.350 0.000 0.000 0.292 107 T C -0.228 174.381 174.700 -0.153 0.000 1.064 107 T CA -0.932 61.102 62.100 -0.110 0.000 1.011 107 T CB 0.890 69.755 68.868 -0.004 0.000 1.152 107 T HN 0.249 nan 8.240 nan 0.000 0.510 108 F N 1.545 121.497 119.950 0.003 0.000 2.543 108 F HA 0.199 4.726 4.527 0.000 0.000 0.375 108 F C 1.394 177.197 175.800 0.005 0.000 1.075 108 F CA -0.141 57.863 58.000 0.006 0.000 1.225 108 F CB 0.238 39.244 39.000 0.010 0.000 1.099 108 F HN 0.718 nan 8.300 nan 0.000 0.561 109 D N 0.659 121.155 120.400 0.159 0.000 2.221 109 D HA -0.149 4.492 4.640 0.000 0.000 0.204 109 D C -0.057 176.304 176.300 0.102 0.000 0.982 109 D CA 1.566 55.623 54.000 0.096 0.000 0.857 109 D CB 0.082 40.921 40.800 0.065 0.000 0.934 109 D HN 0.492 nan 8.370 nan 0.000 0.475 110 D N -1.100 119.387 120.400 0.145 0.000 2.947 110 D HA 0.330 4.970 4.640 0.000 0.000 0.224 110 D C -1.814 174.538 176.300 0.088 0.000 1.230 110 D CA -0.805 53.263 54.000 0.114 0.000 0.871 110 D CB 1.790 42.666 40.800 0.127 0.000 1.671 110 D HN -0.172 nan 8.370 nan 0.000 0.507 111 V N 1.821 121.765 119.914 0.050 0.000 2.638 111 V HA 0.978 5.098 4.120 0.000 0.000 0.306 111 V C -1.619 174.454 176.094 -0.036 0.000 1.052 111 V CA -0.168 62.114 62.300 -0.031 0.000 0.885 111 V CB 1.199 32.994 31.823 -0.045 0.000 0.999 111 V HN 0.826 nan 8.190 nan 0.000 0.424 112 A N 5.672 128.426 122.820 -0.109 0.000 2.455 112 A HA 0.868 5.188 4.320 0.000 0.000 0.300 112 A C -0.771 176.711 177.584 -0.171 0.000 1.040 112 A CA -0.210 51.696 52.037 -0.218 0.000 0.697 112 A CB 1.972 20.670 19.000 -0.503 0.000 1.265 112 A HN 2.039 nan 8.150 nan 0.000 0.407 113 V N 0.082 119.914 119.914 -0.136 0.000 2.532 113 V HA 0.839 4.959 4.120 0.000 0.000 0.295 113 V C -0.263 175.766 176.094 -0.108 0.000 1.041 113 V CA -0.766 61.475 62.300 -0.098 0.000 0.926 113 V CB 1.279 33.070 31.823 -0.053 0.000 0.992 113 V HN 0.657 nan 8.190 nan 0.000 0.457 114 V N 5.314 125.182 119.914 -0.077 0.000 2.407 114 V HA 0.525 4.645 4.120 0.000 0.000 0.291 114 V C -0.302 175.780 176.094 -0.020 0.000 1.018 114 V CA -0.224 62.047 62.300 -0.049 0.000 0.842 114 V CB 1.308 33.109 31.823 -0.038 0.000 0.996 114 V HN 0.806 nan 8.190 nan 0.000 0.426 115 I N 5.168 125.736 120.570 -0.004 0.000 2.412 115 I HA 0.572 4.742 4.170 0.000 0.000 0.296 115 I C 0.318 176.448 176.117 0.023 0.000 0.987 115 I CA -0.221 61.082 61.300 0.005 0.000 1.180 115 I CB 1.493 39.496 38.000 0.005 0.000 1.340 115 I HN 0.471 nan 8.210 nan 0.000 0.455 116 R N 5.780 126.288 120.500 0.013 0.000 2.670 116 R HA 0.718 5.058 4.340 0.000 0.000 0.289 116 R C -0.937 175.364 176.300 0.002 0.000 0.965 116 R CA -1.063 55.045 56.100 0.014 0.000 0.899 116 R CB 2.060 32.352 30.300 -0.013 0.000 1.173 116 R HN 0.453 nan 8.270 nan 0.000 0.456 117 R N 0.624 121.127 120.500 0.006 0.000 2.740 117 R HA 0.519 4.859 4.340 0.000 0.000 0.273 117 R C -1.108 175.181 176.300 -0.018 0.000 0.998 117 R CA -0.776 55.321 56.100 -0.005 0.000 0.900 117 R CB 2.390 32.697 30.300 0.011 0.000 1.223 117 R HN 0.921 nan 8.270 nan 0.000 0.466 118 S N -0.230 115.453 115.700 -0.028 0.000 2.547 118 S HA 0.431 4.901 4.470 0.000 0.000 0.270 118 S C 0.288 174.878 174.600 -0.016 0.000 1.150 118 S CA -1.040 57.142 58.200 -0.031 0.000 0.850 118 S CB 2.423 65.569 63.200 -0.089 0.000 1.118 118 S HN 0.733 nan 8.310 nan 0.000 0.461 119 R N 1.124 121.626 120.500 0.004 0.000 2.062 119 R HA 0.605 4.945 4.340 0.000 0.000 0.218 119 R C 1.209 177.503 176.300 -0.009 0.000 1.161 119 R CA 0.237 56.340 56.100 0.005 0.000 0.994 119 R CB -1.508 28.808 30.300 0.027 0.000 0.888 119 R HN 1.342 nan 8.270 nan 0.000 0.442 120 R N 0.000 120.495 120.500 -0.008 0.000 2.786 120 R HA 0.000 4.340 4.340 0.000 0.000 0.208 120 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 120 R CB 0.000 30.270 30.300 -0.051 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535