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 1oco_1_G DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG TGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 S N -2.112 113.588 115.700 -0.000 0.000 3.287 2 S HA 0.949 5.419 4.470 -0.000 0.000 0.324 2 S C -1.221 173.377 174.600 -0.002 0.000 1.205 2 S CA 0.851 59.050 58.200 -0.000 0.000 1.020 2 S CB 0.916 64.116 63.200 0.000 0.000 1.398 2 S HN 2.713 nan 8.310 nan 0.000 0.679 3 A N -0.216 122.602 122.820 -0.002 0.000 2.590 3 A HA 0.844 5.164 4.320 -0.000 0.000 0.294 3 A C -1.244 176.337 177.584 -0.004 0.000 1.046 3 A CA 0.046 52.080 52.037 -0.005 0.000 0.684 3 A CB 0.571 19.568 19.000 -0.005 0.000 1.279 3 A HN 2.140 nan 8.150 nan 0.000 0.415 4 A N 1.500 124.316 122.820 -0.006 0.000 2.104 4 A HA 0.549 4.869 4.320 -0.000 0.000 0.294 4 A C -1.025 176.555 177.584 -0.007 0.000 0.988 4 A CA -0.092 51.943 52.037 -0.004 0.000 0.992 4 A CB -0.113 18.887 19.000 -0.001 0.000 1.198 4 A HN 1.486 nan 8.150 nan 0.000 0.345 5 K N 2.636 123.031 120.400 -0.009 0.000 2.533 5 K HA 0.611 4.931 4.320 -0.000 0.000 0.207 5 K C 0.938 177.541 176.600 0.004 0.000 1.052 5 K CA -0.165 56.116 56.287 -0.010 0.000 1.030 5 K CB 0.967 33.451 32.500 -0.027 0.000 1.522 5 K HN 2.049 nan 8.250 nan 0.000 0.543 6 G N 2.213 111.018 108.800 0.008 0.000 2.627 6 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.312 6 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.312 6 G C -0.434 174.483 174.900 0.028 0.000 1.299 6 G CA 0.874 45.983 45.100 0.015 0.000 0.989 6 G HN 0.687 nan 8.290 nan 0.000 0.547 7 D N -2.349 118.079 120.400 0.046 0.000 2.654 7 D HA 0.554 5.194 4.640 -0.000 0.000 0.255 7 D C -0.230 176.176 176.300 0.177 0.000 1.101 7 D CA -0.036 54.018 54.000 0.091 0.000 1.116 7 D CB 0.622 41.480 40.800 0.097 0.000 1.348 7 D HN 0.887 nan 8.370 nan 0.000 0.609 8 H N -1.314 117.734 119.070 -0.036 0.000 3.286 8 H HA 0.068 4.624 4.556 -0.000 0.000 0.358 8 H C -0.191 175.057 175.328 -0.133 0.000 1.143 8 H CA 0.744 56.753 56.048 -0.065 0.000 1.147 8 H CB -1.042 28.705 29.762 -0.026 0.000 1.568 8 H HN 0.479 nan 8.280 nan 0.000 0.401 9 G N 0.947 109.597 108.800 -0.251 0.000 4.921 9 G HA2 0.575 4.535 3.960 -0.000 0.000 0.248 9 G HA3 0.575 4.535 3.960 -0.000 0.000 0.248 9 G C 0.211 174.854 174.900 -0.428 0.000 1.026 9 G CA 0.243 45.122 45.100 -0.368 0.000 0.825 9 G HN 0.828 nan 8.290 nan 0.000 0.538 10 G N 0.190 108.682 108.800 -0.514 0.000 2.691 10 G HA2 0.624 4.584 3.960 -0.000 0.000 0.298 10 G HA3 0.624 4.584 3.960 -0.000 0.000 0.298 10 G C -0.117 174.671 174.900 -0.187 0.000 1.471 10 G CA 0.501 45.472 45.100 -0.215 0.000 0.912 10 G HN 1.613 nan 8.290 nan 0.000 0.553 11 T N -1.998 112.688 114.554 0.220 0.000 0.571 11 T HA 0.350 4.700 4.350 -0.000 0.000 0.770 11 T C 0.737 175.486 174.700 0.082 0.000 0.992 11 T CA 1.030 63.248 62.100 0.196 0.000 4.058 11 T CB -1.098 67.823 68.868 0.089 0.000 2.292 11 T HN 2.954 nan 8.240 nan 0.000 0.395 12 G N 1.923 110.845 108.800 0.203 0.000 2.873 12 G HA2 0.574 4.534 3.960 -0.000 0.000 0.507 12 G HA3 0.574 4.534 3.960 -0.000 0.000 0.507 12 G C 0.491 175.533 174.900 0.236 0.000 1.440 12 G CA 0.374 45.560 45.100 0.144 0.000 1.016 12 G HN 1.925 nan 8.290 nan 0.000 0.615 13 A N 2.232 125.161 122.820 0.182 0.000 1.978 13 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 13 A C 2.299 179.990 177.584 0.177 0.000 1.170 13 A CA 2.404 54.555 52.037 0.190 0.000 0.636 13 A CB -0.221 18.845 19.000 0.109 0.000 0.810 13 A HN 1.125 nan 8.150 nan 0.000 0.448 14 R N -0.801 119.770 120.500 0.117 0.000 2.075 14 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 14 R C 2.094 178.446 176.300 0.088 0.000 1.126 14 R CA 2.108 58.259 56.100 0.085 0.000 0.963 14 R CB -0.772 29.544 30.300 0.028 0.000 0.858 14 R HN 0.403 nan 8.270 nan 0.000 0.435 15 T N -0.413 114.166 114.554 0.041 0.000 2.746 15 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 15 T C 1.078 175.715 174.700 -0.105 0.000 1.039 15 T CA 1.669 63.742 62.100 -0.045 0.000 1.142 15 T CB -0.286 68.436 68.868 -0.244 0.000 0.866 15 T HN 0.443 nan 8.240 nan 0.000 0.444 16 W N 1.462 122.796 121.300 0.056 0.000 2.467 16 W HA 0.125 4.785 4.660 -0.000 0.000 0.275 16 W C 2.591 179.110 176.519 -0.001 0.000 1.239 16 W CA -0.084 57.270 57.345 0.016 0.000 1.266 16 W CB -0.072 29.376 29.460 -0.020 0.000 1.112 16 W HN 0.026 nan 8.180 nan 0.000 0.576 17 R N 0.007 120.627 120.500 0.199 0.000 2.153 17 R HA -0.122 4.218 4.340 -0.000 0.000 0.218 17 R C 1.820 178.225 176.300 0.175 0.000 1.072 17 R CA 0.980 57.138 56.100 0.097 0.000 0.990 17 R CB -0.985 29.406 30.300 0.153 0.000 0.889 17 R HN 0.206 nan 8.270 nan 0.000 0.452 18 F N 1.658 121.629 119.950 0.033 0.000 2.128 18 F HA -0.035 4.492 4.527 -0.000 0.000 0.295 18 F C 1.997 177.801 175.800 0.005 0.000 1.100 18 F CA 1.154 59.180 58.000 0.044 0.000 1.260 18 F CB -0.486 38.514 39.000 -0.000 0.000 1.009 18 F HN -0.075 nan 8.300 nan 0.000 0.476 19 L N -0.787 120.402 121.223 -0.056 0.000 2.093 19 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 19 L C 2.274 179.081 176.870 -0.105 0.000 1.085 19 L CA 1.627 56.362 54.840 -0.175 0.000 0.755 19 L CB -1.226 40.718 42.059 -0.191 0.000 0.904 19 L HN 0.118 nan 8.230 nan 0.000 0.435 20 T N -0.077 114.424 114.554 -0.089 0.000 2.652 20 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 20 T C 1.497 176.089 174.700 -0.180 0.000 1.039 20 T CA 1.624 63.609 62.100 -0.192 0.000 1.153 20 T CB -0.273 68.359 68.868 -0.392 0.000 0.863 20 T HN 0.117 nan 8.240 nan 0.000 0.428 21 F N 0.702 120.656 119.950 0.007 0.000 2.664 21 F HA 0.334 4.861 4.527 -0.000 0.000 0.296 21 F C 2.422 178.178 175.800 -0.074 0.000 1.125 21 F CA -0.048 57.946 58.000 -0.011 0.000 1.444 21 F CB -0.583 38.434 39.000 0.028 0.000 1.114 21 F HN 0.227 nan 8.300 nan 0.000 0.576 22 G N -1.311 107.479 108.800 -0.016 0.000 2.796 22 G HA2 0.160 4.120 3.960 -0.000 0.000 0.210 22 G HA3 0.160 4.120 3.960 -0.000 0.000 0.210 22 G C 1.163 175.966 174.900 -0.162 0.000 1.146 22 G CA 0.501 45.497 45.100 -0.173 0.000 0.779 22 G HN 0.274 nan 8.290 nan 0.000 0.535 23 L N -0.422 120.724 121.223 -0.128 0.000 2.920 23 L HA 0.660 5.000 4.340 -0.000 0.000 0.168 23 L C 2.696 179.538 176.870 -0.046 0.000 1.141 23 L CA 1.350 56.133 54.840 -0.095 0.000 0.859 23 L CB -0.717 41.275 42.059 -0.112 0.000 1.398 23 L HN 0.031 nan 8.230 nan 0.000 0.517 24 A N 0.872 123.669 122.820 -0.038 0.000 1.863 24 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 24 A C 2.184 179.769 177.584 0.002 0.000 1.233 24 A CA 2.775 54.804 52.037 -0.014 0.000 0.655 24 A CB -1.417 17.574 19.000 -0.016 0.000 0.839 24 A HN 0.514 nan 8.150 nan 0.000 0.454 25 L N -0.632 120.604 121.223 0.022 0.000 2.042 25 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 25 L C -0.325 176.570 176.870 0.041 0.000 1.076 25 L CA 1.744 56.618 54.840 0.057 0.000 0.749 25 L CB -1.759 40.382 42.059 0.136 0.000 0.893 25 L HN 0.269 nan 8.230 nan 0.000 0.432 26 P HA -0.121 nan 4.420 nan 0.000 0.218 26 P C 1.794 179.090 177.300 -0.008 0.000 1.148 26 P CA 1.249 64.352 63.100 0.005 0.000 0.822 26 P CB 0.127 31.821 31.700 -0.011 0.000 0.784 27 S N -0.814 114.881 115.700 -0.009 0.000 2.345 27 S HA -0.108 4.362 4.470 -0.000 0.000 0.220 27 S C 1.949 176.544 174.600 -0.008 0.000 1.031 27 S CA 1.265 59.457 58.200 -0.013 0.000 0.996 27 S CB -1.178 62.015 63.200 -0.011 0.000 0.882 27 S HN -0.044 nan 8.310 nan 0.000 0.445 28 V N 2.076 121.992 119.914 0.004 0.000 2.469 28 V HA -0.220 3.900 4.120 -0.000 0.000 0.251 28 V C 2.500 178.601 176.094 0.011 0.000 1.064 28 V CA 1.664 63.971 62.300 0.012 0.000 1.066 28 V CB -1.212 30.625 31.823 0.023 0.000 0.667 28 V HN 0.532 nan 8.190 nan 0.000 0.461 29 A N -0.315 122.508 122.820 0.005 0.000 1.897 29 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 29 A C 2.197 179.756 177.584 -0.042 0.000 1.181 29 A CA 1.369 53.401 52.037 -0.007 0.000 0.620 29 A CB -0.355 18.640 19.000 -0.009 0.000 0.821 29 A HN 0.477 nan 8.150 nan 0.000 0.443 30 L N -0.718 120.478 121.223 -0.045 0.000 1.961 30 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 30 L C 2.777 179.606 176.870 -0.068 0.000 1.072 30 L CA 1.582 56.383 54.840 -0.066 0.000 0.749 30 L CB -0.988 41.040 42.059 -0.051 0.000 0.889 30 L HN 0.454 nan 8.230 nan 0.000 0.432 31 C N -0.546 118.728 119.300 -0.043 0.000 2.396 31 C HA -0.214 4.246 4.460 -0.000 0.000 0.277 31 C C 2.973 177.945 174.990 -0.030 0.000 1.231 31 C CA 1.498 60.493 59.018 -0.038 0.000 1.775 31 C CB -1.071 26.659 27.740 -0.017 0.000 2.036 31 C HN 0.546 nan 8.230 nan 0.000 0.484 32 T N 0.657 115.208 114.554 -0.005 0.000 2.867 32 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 32 T C 1.649 176.369 174.700 0.034 0.000 1.057 32 T CA 1.250 63.380 62.100 0.051 0.000 1.136 32 T CB -0.268 68.651 68.868 0.086 0.000 0.874 32 T HN 0.489 nan 8.240 nan 0.000 0.466 33 L N 1.786 122.945 121.223 -0.106 0.000 2.027 33 L HA -0.005 4.335 4.340 -0.000 0.000 0.206 33 L C 2.196 178.923 176.870 -0.238 0.000 1.074 33 L CA 1.877 56.543 54.840 -0.291 0.000 0.745 33 L CB -0.629 41.252 42.059 -0.297 0.000 0.898 33 L HN 0.261 nan 8.230 nan 0.000 0.433 34 N N -1.182 117.398 118.700 -0.200 0.000 2.069 34 N HA -0.229 4.511 4.740 -0.000 0.000 0.191 34 N C 1.716 177.026 175.510 -0.332 0.000 1.031 34 N CA 1.997 54.859 53.050 -0.314 0.000 0.852 34 N CB -0.265 38.082 38.487 -0.233 0.000 1.018 34 N HN 0.355 nan 8.380 nan 0.000 0.423 35 S N -0.992 114.635 115.700 -0.122 0.000 2.399 35 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 35 S C 1.240 175.903 174.600 0.104 0.000 1.022 35 S CA 0.969 59.158 58.200 -0.018 0.000 0.983 35 S CB -0.505 62.718 63.200 0.037 0.000 0.803 35 S HN 0.680 nan 8.310 nan 0.000 0.480 36 W N 1.370 122.622 121.300 -0.079 0.000 2.863 36 W HA 0.289 4.949 4.660 -0.000 0.000 0.258 36 W C 1.033 177.539 176.519 -0.021 0.000 1.298 36 W CA -0.146 57.176 57.345 -0.039 0.000 1.451 36 W CB -0.615 28.826 29.460 -0.031 0.000 1.107 36 W HN 0.170 nan 8.180 nan 0.000 0.641 37 L N 0.513 121.816 121.223 0.134 0.000 2.209 37 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 37 L C 1.229 178.309 176.870 0.350 0.000 1.094 37 L CA 1.485 56.415 54.840 0.150 0.000 0.790 37 L CB -1.126 40.936 42.059 0.005 0.000 0.932 37 L HN -0.102 nan 8.230 nan 0.000 0.447 38 H N -1.950 117.179 119.070 0.098 0.000 2.577 38 H HA 0.304 4.860 4.556 -0.000 0.000 0.306 38 H C 1.416 176.798 175.328 0.091 0.000 1.109 38 H CA 0.018 56.114 56.048 0.079 0.000 1.063 38 H CB -0.565 29.231 29.762 0.058 0.000 1.535 38 H HN 0.164 nan 8.280 nan 0.000 0.532 39 S N -0.794 115.033 115.700 0.211 0.000 2.851 39 S HA 0.065 4.535 4.470 -0.000 0.000 0.227 39 S C 1.350 176.026 174.600 0.126 0.000 0.958 39 S CA -0.220 58.064 58.200 0.141 0.000 0.990 39 S CB -0.605 62.656 63.200 0.101 0.000 0.790 39 S HN 0.446 nan 8.310 nan 0.000 0.509 40 G N 1.552 110.440 108.800 0.146 0.000 2.272 40 G HA2 0.038 3.998 3.960 -0.000 0.000 0.274 40 G HA3 0.038 3.998 3.960 -0.000 0.000 0.274 40 G C -0.296 174.705 174.900 0.168 0.000 1.136 40 G CA -0.218 44.959 45.100 0.130 0.000 1.098 40 G HN 0.703 nan 8.290 nan 0.000 0.425 41 H N 2.770 121.861 119.070 0.036 0.000 3.026 41 H HA 0.098 4.654 4.556 -0.000 0.000 0.289 41 H C 0.984 176.325 175.328 0.023 0.000 1.022 41 H CA -0.930 55.134 56.048 0.026 0.000 1.477 41 H CB 0.633 30.403 29.762 0.014 0.000 1.510 41 H HN 0.617 nan 8.280 nan 0.000 0.535 42 R N 2.897 123.377 120.500 -0.034 0.000 2.734 42 R HA 0.036 4.376 4.340 -0.000 0.000 0.266 42 R C -0.241 175.975 176.300 -0.140 0.000 1.044 42 R CA -0.463 55.599 56.100 -0.063 0.000 1.128 42 R CB 0.235 30.515 30.300 -0.033 0.000 1.010 42 R HN 0.510 nan 8.270 nan 0.000 0.461 43 E N 1.399 121.555 120.200 -0.073 0.000 2.338 43 E HA 0.056 4.406 4.350 -0.000 0.000 0.272 43 E C -0.411 176.140 176.600 -0.080 0.000 1.029 43 E CA -0.506 55.847 56.400 -0.079 0.000 0.872 43 E CB 0.646 30.322 29.700 -0.040 0.000 1.015 43 E HN 0.584 nan 8.360 nan 0.000 0.417 44 R N 5.332 125.762 120.500 -0.117 0.000 2.480 44 R HA 0.118 4.458 4.340 -0.000 0.000 0.303 44 R C -1.853 174.451 176.300 0.006 0.000 0.985 44 R CA -1.098 54.949 56.100 -0.089 0.000 1.051 44 R CB -0.419 29.719 30.300 -0.269 0.000 0.935 44 R HN 0.293 nan 8.270 nan 0.000 0.410 45 P HA -0.047 nan 4.420 nan 0.000 0.265 45 P C -0.350 177.100 177.300 0.250 0.000 1.187 45 P CA -0.015 63.178 63.100 0.155 0.000 0.766 45 P CB 0.571 32.363 31.700 0.154 0.000 0.820 46 A N 3.454 126.382 122.820 0.181 0.000 2.531 46 A HA 0.105 4.425 4.320 -0.000 0.000 0.236 46 A C -0.167 177.586 177.584 0.282 0.000 1.062 46 A CA -0.145 52.020 52.037 0.215 0.000 0.760 46 A CB -0.638 18.435 19.000 0.121 0.000 0.995 46 A HN 0.571 nan 8.150 nan 0.000 0.501 47 F N 4.090 124.163 119.950 0.206 0.000 2.390 47 F HA 0.545 5.072 4.527 -0.000 0.000 0.361 47 F C -0.080 175.704 175.800 -0.028 0.000 1.124 47 F CA -0.801 57.240 58.000 0.068 0.000 1.149 47 F CB 0.487 39.501 39.000 0.023 0.000 1.160 47 F HN 0.540 nan 8.300 nan 0.000 0.501 48 I N 8.795 128.938 120.570 -0.712 0.000 2.465 48 I HA 0.483 4.653 4.170 -0.000 0.000 0.291 48 I C -2.269 173.166 176.117 -1.137 0.000 1.014 48 I CA -2.833 57.999 61.300 -0.781 0.000 1.093 48 I CB 2.351 39.962 38.000 -0.648 0.000 1.267 48 I HN 0.415 nan 8.210 nan 0.000 0.431 49 P HA 0.031 nan 4.420 nan 0.000 0.235 49 P C -1.034 175.899 177.300 -0.612 0.000 1.720 49 P CA 0.248 62.943 63.100 -0.676 0.000 1.003 49 P CB -0.736 30.777 31.700 -0.312 0.000 1.968 50 Y N 0.864 120.848 120.300 -0.526 0.000 2.497 50 Y HA -0.019 4.531 4.550 -0.000 0.000 0.334 50 Y C 2.343 177.926 175.900 -0.528 0.000 1.199 50 Y CA 0.353 58.191 58.100 -0.437 0.000 1.425 50 Y CB 0.258 38.441 38.460 -0.462 0.000 1.291 50 Y HN 0.308 nan 8.280 nan 0.000 0.562 51 H N 1.485 120.615 119.070 0.100 0.000 2.502 51 H HA -0.079 4.477 4.556 -0.000 0.000 0.283 51 H C 1.498 176.852 175.328 0.044 0.000 1.015 51 H CA 1.430 57.511 56.048 0.057 0.000 1.298 51 H CB 0.165 29.978 29.762 0.084 0.000 1.411 51 H HN 0.770 nan 8.280 nan 0.000 0.556 52 H N -0.825 118.303 119.070 0.098 0.000 2.536 52 H HA 0.257 4.813 4.556 -0.000 0.000 0.276 52 H C 0.387 175.724 175.328 0.014 0.000 1.019 52 H CA 0.004 56.076 56.048 0.040 0.000 1.159 52 H CB -0.071 29.691 29.762 0.000 0.000 1.373 52 H HN 0.149 nan 8.280 nan 0.000 0.584 53 L N -0.169 120.881 121.223 -0.288 0.000 2.257 53 L HA 0.395 4.735 4.340 -0.000 0.000 0.257 53 L C 0.484 177.310 176.870 -0.073 0.000 1.033 53 L CA -1.582 53.147 54.840 -0.187 0.000 0.835 53 L CB 1.308 43.199 42.059 -0.279 0.000 1.398 53 L HN -0.102 nan 8.230 nan 0.000 0.429 54 R N 0.349 120.844 120.500 -0.007 0.000 3.610 54 R HA -0.146 4.194 4.340 -0.000 0.000 0.274 54 R C -0.339 175.979 176.300 0.030 0.000 1.123 54 R CA 0.365 56.489 56.100 0.039 0.000 0.747 54 R CB -2.330 27.994 30.300 0.040 0.000 1.149 54 R HN 0.342 nan 8.270 nan 0.000 0.471 55 I N 0.103 120.692 120.570 0.031 0.000 2.932 55 I HA -0.089 4.081 4.170 -0.000 0.000 0.295 55 I C 0.945 177.042 176.117 -0.035 0.000 1.227 55 I CA 0.958 62.265 61.300 0.012 0.000 1.429 55 I CB 0.232 38.248 38.000 0.027 0.000 1.339 55 I HN 0.188 nan 8.210 nan 0.000 0.589 56 R N 2.554 123.009 120.500 -0.075 0.000 3.130 56 R HA 0.157 4.497 4.340 -0.000 0.000 0.261 56 R C 0.321 176.538 176.300 -0.139 0.000 1.683 56 R CA -0.005 55.996 56.100 -0.166 0.000 1.095 56 R CB 0.688 30.897 30.300 -0.152 0.000 1.421 56 R HN 0.821 nan 8.270 nan 0.000 0.454 57 T N -1.291 113.172 114.554 -0.152 0.000 3.001 57 T HA 0.282 4.632 4.350 -0.000 0.000 0.251 57 T C 0.417 175.038 174.700 -0.131 0.000 1.040 57 T CA -0.070 61.965 62.100 -0.107 0.000 0.985 57 T CB 0.297 69.123 68.868 -0.071 0.000 1.011 57 T HN 0.303 nan 8.240 nan 0.000 0.509 58 K N 1.847 122.123 120.400 -0.206 0.000 2.570 58 K HA 0.406 4.726 4.320 -0.000 0.000 0.256 58 K C -3.117 173.275 176.600 -0.347 0.000 0.939 58 K CA -1.510 54.652 56.287 -0.207 0.000 0.833 58 K CB 1.806 34.218 32.500 -0.146 0.000 1.318 58 K HN -0.104 nan 8.250 nan 0.000 0.433 59 P HA 0.032 nan 4.420 nan 0.000 0.266 59 P C -0.588 176.474 177.300 -0.396 0.000 1.195 59 P CA 0.027 62.919 63.100 -0.346 0.000 0.768 59 P CB 0.192 31.774 31.700 -0.197 0.000 0.838 60 F N 0.542 120.248 119.950 -0.407 0.000 2.506 60 F HA 0.003 4.530 4.527 -0.000 0.000 0.351 60 F C 2.082 177.497 175.800 -0.643 0.000 1.136 60 F CA 0.317 57.863 58.000 -0.756 0.000 1.298 60 F CB 0.005 38.165 39.000 -1.401 0.000 1.145 60 F HN 0.253 nan 8.300 nan 0.000 0.593 61 S N 3.235 118.820 115.700 -0.192 0.000 2.954 61 S HA 0.085 4.555 4.470 -0.000 0.000 0.234 61 S C -1.033 173.781 174.600 0.356 0.000 0.978 61 S CA -0.176 58.115 58.200 0.152 0.000 1.045 61 S CB -1.114 62.286 63.200 0.333 0.000 0.807 61 S HN 0.513 nan 8.310 nan 0.000 0.508 62 W N -2.572 118.830 121.300 0.170 0.000 3.419 62 W HA 0.611 5.271 4.660 -0.000 0.000 0.298 62 W C 0.120 176.695 176.519 0.094 0.000 1.260 62 W CA -0.480 56.933 57.345 0.114 0.000 1.199 62 W CB -0.033 29.494 29.460 0.113 0.000 1.349 62 W HN 0.235 nan 8.180 nan 0.000 0.557 63 G N 2.364 111.303 108.800 0.231 0.000 2.547 63 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.271 63 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.271 63 G C 0.503 175.437 174.900 0.057 0.000 1.209 63 G CA 1.039 46.221 45.100 0.137 0.000 0.959 63 G HN 1.428 nan 8.290 nan 0.000 0.563 64 D N 1.640 122.082 120.400 0.069 0.000 2.352 64 D HA 0.297 4.937 4.640 -0.000 0.000 0.232 64 D C 1.813 178.093 176.300 -0.034 0.000 1.055 64 D CA 1.191 55.210 54.000 0.032 0.000 0.891 64 D CB -0.753 40.088 40.800 0.068 0.000 0.897 64 D HN 2.253 nan 8.370 nan 0.000 0.529 65 G N 1.181 109.931 108.800 -0.083 0.000 2.187 65 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.261 65 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.261 65 G C 0.779 175.619 174.900 -0.099 0.000 1.000 65 G CA 0.646 45.655 45.100 -0.152 0.000 0.718 65 G HN 0.552 nan 8.290 nan 0.000 0.519 66 N N -0.800 117.858 118.700 -0.071 0.000 2.143 66 N HA 0.162 4.902 4.740 -0.000 0.000 0.222 66 N C 0.010 175.408 175.510 -0.186 0.000 1.264 66 N CA -0.084 52.892 53.050 -0.125 0.000 0.897 66 N CB 0.508 38.849 38.487 -0.243 0.000 1.092 66 N HN 0.558 nan 8.380 nan 0.000 0.516 67 H N -0.513 118.551 119.070 -0.011 0.000 2.539 67 H HA 0.264 4.820 4.556 -0.000 0.000 0.332 67 H C -0.189 175.108 175.328 -0.051 0.000 1.031 67 H CA -0.525 55.447 56.048 -0.127 0.000 1.206 67 H CB 1.525 31.145 29.762 -0.236 0.000 1.446 67 H HN -0.084 nan 8.280 nan 0.000 0.496 68 T N 2.146 116.764 114.554 0.106 0.000 2.856 68 T HA -0.078 4.272 4.350 -0.000 0.000 0.306 68 T C 1.419 176.323 174.700 0.340 0.000 1.062 68 T CA -0.052 62.055 62.100 0.012 0.000 1.083 68 T CB 0.286 69.244 68.868 0.149 0.000 0.984 68 T HN 0.476 nan 8.240 nan 0.000 0.542 69 F N 2.379 122.459 119.950 0.217 0.000 2.043 69 F HA 0.012 4.539 4.527 -0.000 0.000 0.297 69 F C 1.204 176.986 175.800 -0.031 0.000 1.118 69 F CA 1.678 59.686 58.000 0.013 0.000 1.202 69 F CB -0.169 38.761 39.000 -0.116 0.000 0.965 69 F HN 0.601 nan 8.300 nan 0.000 0.482 70 F N -0.670 119.391 119.950 0.185 0.000 2.883 70 F HA 0.167 4.694 4.527 -0.000 0.000 0.312 70 F C -0.006 175.857 175.800 0.104 0.000 1.246 70 F CA -0.601 57.454 58.000 0.091 0.000 1.238 70 F CB -1.149 37.915 39.000 0.107 0.000 1.195 70 F HN -0.136 nan 8.300 nan 0.000 0.526 71 H N 1.501 120.657 119.070 0.143 0.000 3.091 71 H HA 0.066 4.622 4.556 -0.000 0.000 0.289 71 H C 0.039 175.429 175.328 0.103 0.000 0.995 71 H CA 0.246 56.377 56.048 0.140 0.000 1.461 71 H CB 0.217 30.060 29.762 0.135 0.000 1.510 71 H HN 0.182 nan 8.280 nan 0.000 0.546 72 N N 6.610 125.127 118.700 -0.304 0.000 2.558 72 N HA 0.214 4.954 4.740 -0.000 0.000 0.242 72 N C -2.165 173.129 175.510 -0.359 0.000 0.979 72 N CA -2.612 50.310 53.050 -0.213 0.000 0.931 72 N CB 1.469 39.935 38.487 -0.035 0.000 1.122 72 N HN 0.369 nan 8.380 nan 0.000 0.508 73 P HA -0.194 nan 4.420 nan 0.000 0.218 73 P C 1.097 178.413 177.300 0.027 0.000 1.146 73 P CA 1.098 64.135 63.100 -0.106 0.000 0.820 73 P CB 0.301 32.019 31.700 0.031 0.000 0.778 74 R N 0.243 120.739 120.500 -0.008 0.000 2.153 74 R HA -0.033 4.307 4.340 -0.000 0.000 0.218 74 R C 1.274 177.578 176.300 0.006 0.000 1.072 74 R CA 1.583 57.673 56.100 -0.016 0.000 0.990 74 R CB 0.000 30.291 30.300 -0.016 0.000 0.889 74 R HN 0.221 nan 8.270 nan 0.000 0.452 75 V N -3.709 116.256 119.914 0.085 0.000 3.451 75 V HA 0.340 4.460 4.120 -0.000 0.000 0.288 75 V C -0.534 175.726 176.094 0.277 0.000 1.502 75 V CA -0.427 61.978 62.300 0.176 0.000 1.026 75 V CB 0.136 31.996 31.823 0.063 0.000 0.840 75 V HN 0.068 nan 8.190 nan 0.000 0.437 76 N N 3.848 122.660 118.700 0.188 0.000 2.558 76 N HA 0.490 5.230 4.740 -0.000 0.000 0.242 76 N C -2.959 172.604 175.510 0.089 0.000 0.979 76 N CA -1.314 51.803 53.050 0.111 0.000 0.931 76 N CB 1.990 40.499 38.487 0.036 0.000 1.122 76 N HN 0.340 nan 8.380 nan 0.000 0.508 77 P HA 0.119 nan 4.420 nan 0.000 0.278 77 P C -0.410 176.843 177.300 -0.078 0.000 1.238 77 P CA -0.528 62.312 63.100 -0.433 0.000 0.794 77 P CB 1.231 32.415 31.700 -0.861 0.000 0.955 78 L N 5.410 126.576 121.223 -0.095 0.000 2.470 78 L HA 0.181 4.521 4.340 -0.000 0.000 0.243 78 L C -1.039 175.807 176.870 -0.039 0.000 1.227 78 L CA -1.648 53.151 54.840 -0.068 0.000 0.824 78 L CB -1.084 40.888 42.059 -0.145 0.000 1.175 78 L HN 0.307 nan 8.230 nan 0.000 0.503 79 P HA -0.147 nan 4.420 nan 0.000 0.216 79 P C 1.217 178.589 177.300 0.120 0.000 1.153 79 P CA 1.825 64.961 63.100 0.059 0.000 0.858 79 P CB 0.012 31.714 31.700 0.002 0.000 0.789 80 T N -5.040 109.503 114.554 -0.018 0.000 3.118 80 T HA 0.373 4.723 4.350 -0.000 0.000 0.260 80 T C 0.905 175.421 174.700 -0.306 0.000 1.139 80 T CA 0.418 62.487 62.100 -0.052 0.000 1.085 80 T CB -0.516 68.307 68.868 -0.074 0.000 0.934 80 T HN 0.294 nan 8.240 nan 0.000 0.518 81 G N -0.228 108.106 108.800 -0.776 0.000 2.347 81 G HA2 0.196 4.156 3.960 -0.000 0.000 0.477 81 G HA3 0.196 4.156 3.960 -0.000 0.000 0.477 81 G C -1.317 173.094 174.900 -0.816 0.000 1.349 81 G CA -1.204 42.920 45.100 -1.626 0.000 1.000 81 G HN 0.200 nan 8.290 nan 0.000 0.605 82 Y N 1.346 121.284 120.300 -0.603 0.000 2.805 82 Y HA 0.079 4.629 4.550 -0.000 0.000 0.337 82 Y C 2.258 178.094 175.900 -0.107 0.000 1.252 82 Y CA 1.012 58.982 58.100 -0.216 0.000 1.515 82 Y CB 0.585 38.972 38.460 -0.122 0.000 1.305 82 Y HN 0.637 nan 8.280 nan 0.000 0.600 83 E N 1.710 122.034 120.200 0.207 0.000 2.108 83 E HA -0.253 4.097 4.350 -0.000 0.000 0.203 83 E C 0.748 177.412 176.600 0.107 0.000 1.022 83 E CA 1.818 58.325 56.400 0.178 0.000 0.823 83 E CB 0.123 29.980 29.700 0.263 0.000 0.744 83 E HN 0.535 nan 8.360 nan 0.000 0.456 84 K N 0.000 120.457 120.400 0.095 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.313 56.287 0.043 0.000 0.838 84 K CB 0.000 32.522 32.500 0.037 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543