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 3f1z_1_D DATA FIRST_RESID 37 DATA SEQUENCE PGDDAVASXQ TYSVAQFLQP FTLNPAKASS DYLGKWVKVR GVIVDIRRKS DATA SEQUENCE GIAGSYYFIV TXRDEQNKTD KRLTFNFGSH NSADVEALSN GSVATIVGQV DATA SEQUENCE HQVQDSTIPT LQNPKVV 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 37 P HA 0.000 nan 4.420 nan 0.000 0.216 37 P C 0.000 177.140 177.300 -0.267 0.000 1.155 37 P CA 0.000 62.828 63.100 -0.454 0.000 0.800 37 P CB 0.000 31.266 31.700 -0.723 0.000 0.726 38 G N 0.834 109.537 108.800 -0.162 0.000 2.653 38 G HA2 0.188 4.148 3.960 -0.000 0.000 0.265 38 G HA3 0.188 4.148 3.960 -0.000 0.000 0.265 38 G C 0.418 175.263 174.900 -0.092 0.000 1.237 38 G CA -0.223 44.815 45.100 -0.103 0.000 0.946 38 G HN 0.513 nan 8.290 nan 0.000 0.522 39 D N -0.535 119.829 120.400 -0.061 0.000 2.144 39 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 39 D C 1.914 178.190 176.300 -0.041 0.000 0.978 39 D CA 0.978 54.950 54.000 -0.047 0.000 0.833 39 D CB 0.018 40.799 40.800 -0.032 0.000 0.961 39 D HN 0.315 nan 8.370 nan 0.000 0.470 40 D N 0.314 120.691 120.400 -0.038 0.000 2.084 40 D HA -0.052 4.587 4.640 -0.000 0.000 0.196 40 D C 2.020 178.301 176.300 -0.032 0.000 0.985 40 D CA 1.424 55.407 54.000 -0.029 0.000 0.826 40 D CB -0.355 40.431 40.800 -0.024 0.000 0.978 40 D HN 0.105 nan 8.370 nan 0.000 0.456 41 A N 0.323 123.117 122.820 -0.045 0.000 1.972 41 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 41 A C 2.421 179.978 177.584 -0.045 0.000 1.169 41 A CA 1.147 53.157 52.037 -0.046 0.000 0.635 41 A CB -0.671 18.289 19.000 -0.067 0.000 0.810 41 A HN 0.156 nan 8.150 nan 0.000 0.446 42 V N -0.332 119.545 119.914 -0.062 0.000 2.358 42 V HA -0.207 3.912 4.120 -0.000 0.000 0.246 42 V C 3.036 179.121 176.094 -0.015 0.000 1.047 42 V CA 1.768 64.040 62.300 -0.046 0.000 1.035 42 V CB -1.107 30.678 31.823 -0.063 0.000 0.658 42 V HN 0.606 nan 8.190 nan 0.000 0.452 43 A N 0.493 123.302 122.820 -0.018 0.000 1.978 43 A HA -0.112 4.207 4.320 -0.000 0.000 0.220 43 A C 1.768 179.351 177.584 -0.002 0.000 1.170 43 A CA 1.575 53.607 52.037 -0.008 0.000 0.636 43 A CB -0.484 18.510 19.000 -0.011 0.000 0.810 43 A HN 0.673 nan 8.150 nan 0.000 0.448 47 T N 2.492 117.025 114.554 -0.035 0.000 2.770 47 T HA 0.460 4.810 4.350 -0.000 0.000 0.297 47 T C -1.063 173.669 174.700 0.053 0.000 0.997 47 T CA -0.200 61.929 62.100 0.048 0.000 0.949 47 T CB -0.149 68.746 68.868 0.044 0.000 0.941 47 T HN 0.300 nan 8.240 nan 0.000 0.457 48 Y N 1.817 122.159 120.300 0.070 0.000 2.316 48 Y HA 0.421 4.971 4.550 -0.001 0.000 0.324 48 Y C 1.448 177.401 175.900 0.089 0.000 1.267 48 Y CA -0.603 57.558 58.100 0.101 0.000 1.311 48 Y CB 0.808 39.351 38.460 0.139 0.000 1.267 48 Y HN 0.641 nan 8.280 nan 0.000 0.516 49 S N -0.620 115.252 115.700 0.286 0.000 2.681 49 S HA 0.260 4.730 4.470 -0.000 0.000 0.270 49 S C 0.756 175.494 174.600 0.230 0.000 1.209 49 S CA -0.745 57.575 58.200 0.200 0.000 0.988 49 S CB 1.072 64.360 63.200 0.148 0.000 1.006 49 S HN 0.438 nan 8.310 nan 0.000 0.558 50 V N 1.223 121.239 119.914 0.170 0.000 2.427 50 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 50 V C 2.917 179.108 176.094 0.161 0.000 1.051 50 V CA 2.195 64.594 62.300 0.166 0.000 1.048 50 V CB -1.710 30.185 31.823 0.121 0.000 0.666 50 V HN 0.993 nan 8.190 nan 0.000 0.456 51 A N -0.753 122.148 122.820 0.134 0.000 1.902 51 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 51 A C 2.184 179.851 177.584 0.138 0.000 1.181 51 A CA 1.905 54.008 52.037 0.110 0.000 0.623 51 A CB -0.417 18.637 19.000 0.090 0.000 0.818 51 A HN 0.615 nan 8.150 nan 0.000 0.443 52 Q N -1.865 118.056 119.800 0.200 0.000 2.046 52 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 52 Q C 1.954 178.142 176.000 0.314 0.000 0.975 52 Q CA 1.580 57.542 55.803 0.266 0.000 0.836 52 Q CB -0.317 28.628 28.738 0.345 0.000 0.896 52 Q HN 0.716 nan 8.270 nan 0.000 0.428 53 F N 1.159 121.187 119.950 0.131 0.000 2.134 53 F HA -0.151 4.375 4.527 -0.000 0.000 0.299 53 F C 1.587 177.383 175.800 -0.007 0.000 1.097 53 F CA 1.290 59.215 58.000 -0.125 0.000 1.264 53 F CB -0.044 38.730 39.000 -0.377 0.000 1.001 53 F HN -0.037 nan 8.300 nan 0.000 0.479 54 L N 0.066 121.223 121.223 -0.110 0.000 2.554 54 L HA -0.071 4.268 4.340 -0.000 0.000 0.226 54 L C 2.227 179.111 176.870 0.023 0.000 1.137 54 L CA 0.523 55.284 54.840 -0.132 0.000 0.863 54 L CB -0.720 41.288 42.059 -0.086 0.000 0.985 54 L HN 0.240 nan 8.230 nan 0.000 0.451 55 Q N 1.876 121.698 119.800 0.037 0.000 2.045 55 Q HA -0.173 4.166 4.340 -0.000 0.000 0.206 55 Q C -0.710 175.299 176.000 0.016 0.000 0.991 55 Q CA 2.221 58.050 55.803 0.045 0.000 0.851 55 Q CB -1.234 27.546 28.738 0.071 0.000 0.911 55 Q HN 0.234 nan 8.270 nan 0.000 0.418 56 P HA -0.082 nan 4.420 nan 0.000 0.226 56 P C 0.493 177.649 177.300 -0.240 0.000 1.153 56 P CA 1.029 64.055 63.100 -0.123 0.000 0.777 56 P CB -0.171 31.443 31.700 -0.142 0.000 0.794 57 F N -0.208 119.642 119.950 -0.166 0.000 2.367 57 F HA -0.022 4.505 4.527 -0.000 0.000 0.298 57 F C 2.351 178.092 175.800 -0.097 0.000 1.094 57 F CA 1.183 59.091 58.000 -0.153 0.000 1.409 57 F CB -1.454 37.407 39.000 -0.232 0.000 1.064 57 F HN -0.128 nan 8.300 nan 0.000 0.528 58 T N 0.376 114.975 114.554 0.076 0.000 2.821 58 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 58 T C 1.960 176.665 174.700 0.009 0.000 1.046 58 T CA 0.998 63.119 62.100 0.036 0.000 1.139 58 T CB -0.273 68.611 68.868 0.027 0.000 0.871 58 T HN -0.016 nan 8.240 nan 0.000 0.454 59 L N 0.811 122.026 121.223 -0.013 0.000 2.023 59 L HA 0.242 4.582 4.340 -0.000 0.000 0.205 59 L C 0.894 177.740 176.870 -0.039 0.000 1.073 59 L CA 1.351 56.174 54.840 -0.027 0.000 0.745 59 L CB -0.306 41.730 42.059 -0.037 0.000 0.900 59 L HN 0.207 nan 8.230 nan 0.000 0.435 60 N N -1.690 116.966 118.700 -0.072 0.000 2.747 60 N HA 0.142 4.882 4.740 -0.000 0.000 0.262 60 N C -2.361 173.072 175.510 -0.129 0.000 1.261 60 N CA -0.988 52.015 53.050 -0.079 0.000 0.809 60 N CB 1.586 40.026 38.487 -0.079 0.000 1.450 60 N HN -0.201 nan 8.380 nan 0.000 0.560 61 P HA -0.008 nan 4.420 nan 0.000 0.218 61 P C 1.045 178.327 177.300 -0.031 0.000 1.149 61 P CA 0.902 64.010 63.100 0.013 0.000 0.817 61 P CB 0.402 32.181 31.700 0.131 0.000 0.785 62 A N 0.427 123.227 122.820 -0.034 0.000 1.855 62 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 62 A C 2.345 179.887 177.584 -0.069 0.000 1.191 62 A CA 2.304 54.322 52.037 -0.031 0.000 0.613 62 A CB -1.175 17.811 19.000 -0.024 0.000 0.829 62 A HN 0.090 nan 8.150 nan 0.000 0.442 63 K N 0.298 120.638 120.400 -0.099 0.000 2.026 63 K HA -0.007 4.312 4.320 -0.000 0.000 0.208 63 K C 1.992 178.484 176.600 -0.180 0.000 1.048 63 K CA 1.918 58.135 56.287 -0.117 0.000 0.929 63 K CB -0.672 31.762 32.500 -0.109 0.000 0.713 63 K HN 0.299 nan 8.250 nan 0.000 0.439 64 A N 0.063 122.685 122.820 -0.330 0.000 1.902 64 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 64 A C 2.365 179.754 177.584 -0.325 0.000 1.181 64 A CA 2.290 53.996 52.037 -0.552 0.000 0.623 64 A CB -1.290 16.864 19.000 -1.410 0.000 0.818 64 A HN 0.499 nan 8.150 nan 0.000 0.443 65 S N -0.591 114.996 115.700 -0.188 0.000 2.359 65 S HA -0.178 4.291 4.470 -0.000 0.000 0.224 65 S C 2.347 176.992 174.600 0.076 0.000 1.035 65 S CA 2.162 60.430 58.200 0.113 0.000 1.018 65 S CB -0.492 62.791 63.200 0.138 0.000 0.876 65 S HN 0.669 nan 8.310 nan 0.000 0.448 66 S N 0.618 116.319 115.700 0.002 0.000 2.383 66 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 66 S C 1.496 176.082 174.600 -0.023 0.000 1.026 66 S CA 1.564 59.759 58.200 -0.008 0.000 0.981 66 S CB -0.757 62.426 63.200 -0.029 0.000 0.818 66 S HN 0.606 nan 8.310 nan 0.000 0.472 67 D N -0.244 120.117 120.400 -0.066 0.000 2.178 67 D HA -0.022 4.618 4.640 -0.000 0.000 0.202 67 D C 0.905 177.104 176.300 -0.168 0.000 0.974 67 D CA 1.039 54.954 54.000 -0.143 0.000 0.841 67 D CB -0.217 40.441 40.800 -0.236 0.000 0.953 67 D HN 0.555 nan 8.370 nan 0.000 0.478 68 Y N -0.018 120.284 120.300 0.004 0.000 2.457 68 Y HA 0.180 4.730 4.550 -0.000 0.000 0.263 68 Y C 0.549 176.484 175.900 0.057 0.000 1.164 68 Y CA -0.712 57.431 58.100 0.071 0.000 1.274 68 Y CB 0.210 38.767 38.460 0.163 0.000 1.097 68 Y HN -0.128 nan 8.280 nan 0.000 0.523 69 L N 0.770 122.079 121.223 0.144 0.000 2.601 69 L HA 0.203 4.543 4.340 -0.000 0.000 0.277 69 L C 1.308 178.205 176.870 0.046 0.000 1.219 69 L CA 1.198 56.087 54.840 0.082 0.000 0.915 69 L CB -0.022 42.057 42.059 0.034 0.000 1.160 69 L HN 0.512 nan 8.230 nan 0.000 0.494 70 G N 2.821 111.629 108.800 0.013 0.000 2.184 70 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 70 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 70 G C 0.570 175.435 174.900 -0.057 0.000 0.975 70 G CA 0.605 45.681 45.100 -0.039 0.000 0.642 70 G HN 0.624 nan 8.290 nan 0.000 0.536 71 K N -0.919 119.494 120.400 0.022 0.000 2.087 71 K HA 0.517 4.836 4.320 -0.000 0.000 0.255 71 K C -0.398 176.190 176.600 -0.020 0.000 0.988 71 K CA -0.644 55.707 56.287 0.108 0.000 0.915 71 K CB 0.883 33.532 32.500 0.248 0.000 1.043 71 K HN 0.173 nan 8.250 nan 0.000 0.457 72 W N 1.107 122.495 121.300 0.146 0.000 2.512 72 W HA 0.425 5.085 4.660 -0.000 0.000 0.335 72 W C -0.380 176.207 176.519 0.114 0.000 1.088 72 W CA -0.540 56.862 57.345 0.095 0.000 1.236 72 W CB 1.430 30.936 29.460 0.077 0.000 1.307 72 W HN 0.248 nan 8.180 nan 0.000 0.567 73 V N -0.087 119.969 119.914 0.237 0.000 3.049 73 V HA 0.643 4.763 4.120 -0.000 0.000 0.309 73 V C -1.193 174.968 176.094 0.112 0.000 1.148 73 V CA -1.784 60.596 62.300 0.133 0.000 0.990 73 V CB 1.905 33.532 31.823 -0.327 0.000 1.039 73 V HN 0.538 nan 8.190 nan 0.000 0.430 74 K N 2.300 122.822 120.400 0.204 0.000 2.425 74 K HA 0.771 5.090 4.320 -0.000 0.000 0.259 74 K C -1.642 175.066 176.600 0.180 0.000 0.978 74 K CA -0.509 55.877 56.287 0.165 0.000 0.883 74 K CB 1.769 34.359 32.500 0.150 0.000 1.110 74 K HN 0.776 nan 8.250 nan 0.000 0.436 75 V N 4.379 124.363 119.914 0.116 0.000 2.495 75 V HA 0.480 4.600 4.120 -0.000 0.000 0.298 75 V C -0.402 175.765 176.094 0.121 0.000 1.031 75 V CA -0.965 61.410 62.300 0.125 0.000 0.871 75 V CB 1.516 33.366 31.823 0.045 0.000 0.988 75 V HN 0.727 nan 8.190 nan 0.000 0.432 76 R N 2.477 123.044 120.500 0.112 0.000 2.387 76 R HA 0.767 5.107 4.340 -0.000 0.000 0.314 76 R C -0.074 176.273 176.300 0.080 0.000 0.958 76 R CA 0.008 56.151 56.100 0.072 0.000 0.846 76 R CB 1.692 32.026 30.300 0.058 0.000 1.147 76 R HN 0.996 nan 8.270 nan 0.000 0.447 77 G N 1.410 110.246 108.800 0.061 0.000 2.606 77 G HA2 0.332 4.292 3.960 -0.000 0.000 0.300 77 G HA3 0.332 4.292 3.960 -0.000 0.000 0.300 77 G C -1.628 173.296 174.900 0.040 0.000 1.360 77 G CA -0.600 44.539 45.100 0.065 0.000 0.783 77 G HN 0.396 nan 8.290 nan 0.000 0.484 78 V N 1.804 121.743 119.914 0.042 0.000 2.385 78 V HA 0.265 4.385 4.120 -0.000 0.000 0.269 78 V C 0.219 176.332 176.094 0.031 0.000 1.043 78 V CA -0.785 61.531 62.300 0.026 0.000 0.906 78 V CB 1.025 32.863 31.823 0.025 0.000 0.995 78 V HN 0.464 nan 8.190 nan 0.000 0.467 79 I N 6.248 126.825 120.570 0.012 0.000 2.618 79 I HA 0.024 4.194 4.170 -0.000 0.000 0.284 79 I C 1.098 177.226 176.117 0.018 0.000 1.146 79 I CA 0.651 61.959 61.300 0.014 0.000 1.425 79 I CB 1.112 39.100 38.000 -0.020 0.000 1.383 79 I HN 0.604 nan 8.210 nan 0.000 0.562 80 V N 1.348 121.283 119.914 0.034 0.000 3.604 80 V HA 0.429 4.549 4.120 -0.000 0.000 0.277 80 V C 0.120 176.231 176.094 0.028 0.000 1.399 80 V CA 0.058 62.375 62.300 0.029 0.000 1.034 80 V CB 0.506 32.349 31.823 0.034 0.000 0.824 80 V HN 0.727 nan 8.190 nan 0.000 0.439 81 D N -0.651 119.772 120.400 0.038 0.000 2.803 81 D HA 0.632 5.272 4.640 -0.000 0.000 0.218 81 D C -1.454 174.873 176.300 0.045 0.000 1.245 81 D CA -0.231 53.791 54.000 0.037 0.000 0.821 81 D CB 2.270 43.097 40.800 0.045 0.000 1.626 81 D HN 0.226 nan 8.370 nan 0.000 0.487 82 I N 2.690 123.278 120.570 0.031 0.000 2.534 82 I HA 0.535 4.705 4.170 -0.000 0.000 0.288 82 I C -0.476 175.674 176.117 0.055 0.000 1.077 82 I CA -0.654 60.666 61.300 0.032 0.000 1.051 82 I CB 2.038 40.021 38.000 -0.029 0.000 1.234 82 I HN 0.182 nan 8.210 nan 0.000 0.425 83 R N 4.024 124.587 120.500 0.105 0.000 2.584 83 R HA 0.488 4.828 4.340 -0.000 0.000 0.276 83 R C -1.034 175.329 176.300 0.105 0.000 1.046 83 R CA -0.910 55.236 56.100 0.077 0.000 0.906 83 R CB 2.973 33.291 30.300 0.030 0.000 1.215 83 R HN 0.552 nan 8.270 nan 0.000 0.449 84 R N 2.759 123.272 120.500 0.021 0.000 2.368 84 R HA 0.383 4.723 4.340 -0.000 0.000 0.302 84 R C -0.926 175.178 176.300 -0.326 0.000 1.002 84 R CA -0.373 55.608 56.100 -0.198 0.000 0.929 84 R CB 0.965 31.173 30.300 -0.154 0.000 1.073 84 R HN 0.446 nan 8.270 nan 0.000 0.464 85 K N 1.797 121.852 120.400 -0.575 0.000 2.375 85 K HA 0.291 4.610 4.320 -0.000 0.000 0.249 85 K C -0.888 175.438 176.600 -0.457 0.000 0.942 85 K CA -0.870 55.066 56.287 -0.585 0.000 0.806 85 K CB 2.385 34.353 32.500 -0.886 0.000 1.227 85 K HN 0.524 nan 8.250 nan 0.000 0.430 86 S N 0.677 116.259 115.700 -0.197 0.000 2.531 86 S HA 0.276 4.745 4.470 -0.000 0.000 0.279 86 S C 0.198 174.870 174.600 0.120 0.000 1.305 86 S CA -0.556 57.628 58.200 -0.027 0.000 1.058 86 S CB 1.023 64.221 63.200 -0.004 0.000 0.899 86 S HN 0.703 nan 8.310 nan 0.000 0.493 87 G N 1.535 110.449 108.800 0.190 0.000 2.601 87 G HA2 0.653 4.612 3.960 -0.000 0.000 0.317 87 G HA3 0.653 4.612 3.960 -0.000 0.000 0.317 87 G C -0.603 174.373 174.900 0.127 0.000 1.246 87 G CA -0.849 44.397 45.100 0.244 0.000 1.012 87 G HN 0.564 nan 8.290 nan 0.000 0.494 88 I N 0.487 121.110 120.570 0.088 0.000 2.612 88 I HA 0.463 4.632 4.170 -0.000 0.000 0.295 88 I C 1.060 177.202 176.117 0.043 0.000 1.011 88 I CA 0.441 61.772 61.300 0.052 0.000 1.326 88 I CB 1.492 39.510 38.000 0.029 0.000 1.427 88 I HN 0.978 nan 8.210 nan 0.000 0.537 89 A N 4.593 127.434 122.820 0.035 0.000 2.360 89 A HA 0.108 4.427 4.320 -0.000 0.000 0.289 89 A C 1.454 179.060 177.584 0.036 0.000 1.437 89 A CA 0.734 52.789 52.037 0.029 0.000 0.734 89 A CB -2.005 17.007 19.000 0.019 0.000 1.145 89 A HN 2.119 nan 8.150 nan 0.000 0.374 90 G N -1.006 107.822 108.800 0.046 0.000 2.270 90 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.268 90 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.268 90 G C 1.087 176.036 174.900 0.082 0.000 0.982 90 G CA 1.801 46.936 45.100 0.059 0.000 0.628 90 G HN 2.652 nan 8.290 nan 0.000 0.544 91 S N -0.254 115.488 115.700 0.070 0.000 2.686 91 S HA 0.821 5.291 4.470 -0.000 0.000 0.270 91 S C -0.227 174.458 174.600 0.142 0.000 1.194 91 S CA 0.183 58.412 58.200 0.049 0.000 0.990 91 S CB 1.639 64.847 63.200 0.014 0.000 1.029 91 S HN 1.788 nan 8.310 nan 0.000 0.560 92 Y N -2.280 118.044 120.300 0.040 0.000 2.638 92 Y HA 0.780 5.330 4.550 -0.000 0.000 0.335 92 Y C -1.085 174.805 175.900 -0.018 0.000 1.155 92 Y CA -1.767 56.302 58.100 -0.052 0.000 1.046 92 Y CB 0.502 38.845 38.460 -0.196 0.000 1.303 92 Y HN 0.963 nan 8.280 nan 0.000 0.460 93 Y N -0.800 119.415 120.300 -0.142 0.000 2.744 93 Y HA 0.860 5.410 4.550 -0.000 0.000 0.330 93 Y C -2.375 173.294 175.900 -0.384 0.000 1.263 93 Y CA -2.648 55.330 58.100 -0.204 0.000 1.065 93 Y CB 1.310 39.754 38.460 -0.028 0.000 1.306 93 Y HN 0.541 nan 8.280 nan 0.000 0.459 94 F N 1.628 121.746 119.950 0.280 0.000 2.563 94 F HA 0.683 5.209 4.527 -0.001 0.000 0.316 94 F C -0.779 175.202 175.800 0.302 0.000 1.076 94 F CA -1.050 57.039 58.000 0.148 0.000 0.921 94 F CB 2.023 41.086 39.000 0.105 0.000 1.209 94 F HN 0.239 nan 8.300 nan 0.000 0.462 95 I N 3.320 124.112 120.570 0.369 0.000 2.389 95 I HA 0.418 4.587 4.170 -0.000 0.000 0.288 95 I C -0.729 175.564 176.117 0.294 0.000 0.999 95 I CA -0.758 60.753 61.300 0.352 0.000 1.129 95 I CB 1.563 39.715 38.000 0.254 0.000 1.288 95 I HN 0.219 nan 8.210 nan 0.000 0.444 96 V N 6.412 126.544 119.914 0.364 0.000 2.459 96 V HA 0.556 4.675 4.120 -0.000 0.000 0.295 96 V C 0.347 176.629 176.094 0.314 0.000 1.029 96 V CA -0.276 62.191 62.300 0.279 0.000 0.874 96 V CB 2.114 34.100 31.823 0.271 0.000 0.985 96 V HN 0.832 nan 8.190 nan 0.000 0.438 100 D N 0.736 121.174 120.400 0.063 0.000 2.458 100 D HA -0.026 4.613 4.640 -0.000 0.000 0.243 100 D C 0.806 177.139 176.300 0.055 0.000 1.146 100 D CA 0.274 54.314 54.000 0.067 0.000 0.877 100 D CB 1.202 42.040 40.800 0.063 0.000 1.176 100 D HN 0.618 nan 8.370 nan 0.000 0.461 101 E N 1.899 122.133 120.200 0.056 0.000 2.273 101 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 101 E C 0.440 177.062 176.600 0.037 0.000 1.002 101 E CA 1.163 57.589 56.400 0.044 0.000 0.828 101 E CB 0.227 29.953 29.700 0.043 0.000 0.747 101 E HN 0.610 nan 8.360 nan 0.000 0.491 102 Q N -0.847 118.977 119.800 0.040 0.000 2.084 102 Q HA 0.164 4.504 4.340 -0.000 0.000 0.230 102 Q C -0.372 175.648 176.000 0.033 0.000 0.806 102 Q CA -0.250 55.573 55.803 0.034 0.000 1.083 102 Q CB 0.868 29.626 28.738 0.034 0.000 1.208 102 Q HN 0.123 nan 8.270 nan 0.000 0.462 103 N N 1.452 120.173 118.700 0.035 0.000 2.714 103 N HA -0.172 4.568 4.740 -0.000 0.000 0.250 103 N C 0.641 176.171 175.510 0.033 0.000 1.117 103 N CA 0.695 53.765 53.050 0.032 0.000 0.719 103 N CB -0.443 38.059 38.487 0.026 0.000 1.081 103 N HN 0.282 nan 8.380 nan 0.000 0.557 104 K N -0.348 120.076 120.400 0.040 0.000 2.283 104 K HA 0.009 4.328 4.320 -0.000 0.000 0.202 104 K C 1.128 177.752 176.600 0.039 0.000 1.048 104 K CA 0.814 57.125 56.287 0.040 0.000 0.948 104 K CB 0.203 32.732 32.500 0.048 0.000 0.742 104 K HN 0.410 nan 8.250 nan 0.000 0.458 105 T N 0.777 115.356 114.554 0.041 0.000 2.906 105 T HA 0.186 4.536 4.350 -0.000 0.000 0.295 105 T C -0.424 174.294 174.700 0.031 0.000 1.061 105 T CA -0.790 61.331 62.100 0.035 0.000 1.000 105 T CB 1.646 70.537 68.868 0.038 0.000 1.103 105 T HN 0.090 nan 8.240 nan 0.000 0.486 106 D N 1.784 122.198 120.400 0.024 0.000 2.360 106 D HA 0.132 4.772 4.640 -0.000 0.000 0.210 106 D C 0.227 176.538 176.300 0.018 0.000 1.047 106 D CA 0.014 54.027 54.000 0.021 0.000 0.854 106 D CB 0.116 40.927 40.800 0.017 0.000 0.936 106 D HN 0.401 nan 8.370 nan 0.000 0.514 107 K N 0.856 121.264 120.400 0.014 0.000 2.237 107 K HA 0.294 4.614 4.320 -0.000 0.000 0.270 107 K C 0.271 176.876 176.600 0.009 0.000 1.015 107 K CA -0.513 55.776 56.287 0.004 0.000 0.949 107 K CB 1.030 33.525 32.500 -0.008 0.000 0.976 107 K HN -0.104 nan 8.250 nan 0.000 0.472 108 R N 1.666 122.168 120.500 0.003 0.000 2.604 108 R HA 0.392 4.732 4.340 -0.000 0.000 0.287 108 R C -0.592 175.701 176.300 -0.012 0.000 0.970 108 R CA -1.162 54.947 56.100 0.015 0.000 0.946 108 R CB 0.450 30.765 30.300 0.026 0.000 1.127 108 R HN 0.382 nan 8.270 nan 0.000 0.473 109 L N 1.097 122.322 121.223 0.004 0.000 2.309 109 L HA 0.492 4.832 4.340 -0.000 0.000 0.282 109 L C -0.205 176.625 176.870 -0.067 0.000 1.036 109 L CA 0.048 54.840 54.840 -0.081 0.000 0.806 109 L CB 1.707 43.718 42.059 -0.080 0.000 1.220 109 L HN 0.839 nan 8.230 nan 0.000 0.429 110 T N 0.946 115.396 114.554 -0.174 0.000 2.918 110 T HA 0.719 5.069 4.350 -0.000 0.000 0.286 110 T C -0.557 173.975 174.700 -0.281 0.000 1.026 110 T CA -0.472 61.595 62.100 -0.056 0.000 1.031 110 T CB 1.057 69.927 68.868 0.004 0.000 1.046 110 T HN 0.258 nan 8.240 nan 0.000 0.479 111 F N 1.459 121.426 119.950 0.027 0.000 2.540 111 F HA 0.509 5.036 4.527 -0.000 0.000 0.317 111 F C 0.277 176.111 175.800 0.057 0.000 1.104 111 F CA -1.156 56.822 58.000 -0.037 0.000 0.913 111 F CB 2.001 40.988 39.000 -0.022 0.000 1.170 111 F HN 0.573 nan 8.300 nan 0.000 0.450 112 N N 3.416 122.177 118.700 0.101 0.000 2.546 112 N HA 0.285 5.025 4.740 -0.000 0.000 0.238 112 N C -1.613 173.963 175.510 0.110 0.000 0.984 112 N CA -0.286 52.864 53.050 0.166 0.000 0.935 112 N CB 0.211 38.704 38.487 0.009 0.000 1.122 112 N HN 0.318 nan 8.380 nan 0.000 0.510 113 F N 1.048 121.150 119.950 0.253 0.000 2.411 113 F HA 0.461 4.988 4.527 -0.000 0.000 0.350 113 F C 1.610 177.558 175.800 0.246 0.000 1.114 113 F CA -0.429 57.693 58.000 0.203 0.000 1.135 113 F CB 1.277 40.388 39.000 0.184 0.000 1.120 113 F HN 0.343 nan 8.300 nan 0.000 0.495 114 G N 0.754 109.698 108.800 0.240 0.000 2.599 114 G HA2 0.282 4.241 3.960 -0.000 0.000 0.264 114 G HA3 0.282 4.241 3.960 -0.000 0.000 0.264 114 G C 0.844 175.794 174.900 0.083 0.000 1.200 114 G CA -0.054 45.142 45.100 0.161 0.000 0.896 114 G HN 0.736 nan 8.290 nan 0.000 0.536 115 S N -0.674 115.022 115.700 -0.006 0.000 2.382 115 S HA -0.239 4.231 4.470 -0.000 0.000 0.228 115 S C 1.925 176.559 174.600 0.058 0.000 1.027 115 S CA 1.995 60.117 58.200 -0.129 0.000 0.991 115 S CB -0.792 61.971 63.200 -0.729 0.000 0.823 115 S HN 0.906 nan 8.310 nan 0.000 0.469 116 H N 0.572 119.685 119.070 0.072 0.000 2.489 116 H HA 0.181 4.737 4.556 -0.000 0.000 0.293 116 H C 1.317 176.722 175.328 0.128 0.000 1.066 116 H CA 1.233 57.335 56.048 0.090 0.000 1.305 116 H CB -0.435 29.368 29.762 0.067 0.000 1.386 116 H HN 0.388 nan 8.280 nan 0.000 0.551 117 N N 0.605 119.100 118.700 -0.341 0.000 2.546 117 N HA 0.014 4.753 4.740 -0.000 0.000 0.286 117 N C 0.859 176.317 175.510 -0.087 0.000 1.259 117 N CA 0.406 53.379 53.050 -0.127 0.000 0.939 117 N CB 0.109 38.557 38.487 -0.065 0.000 1.243 117 N HN 0.509 nan 8.380 nan 0.000 0.511 118 S N -1.545 114.133 115.700 -0.037 0.000 2.470 118 S HA 0.056 4.526 4.470 -0.000 0.000 0.225 118 S C 1.921 176.364 174.600 -0.262 0.000 1.006 118 S CA 0.552 58.632 58.200 -0.200 0.000 0.934 118 S CB 0.054 63.338 63.200 0.141 0.000 0.778 118 S HN 0.239 nan 8.310 nan 0.000 0.517 119 A N 2.132 124.871 122.820 -0.135 0.000 1.933 119 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 119 A C 1.901 179.373 177.584 -0.187 0.000 1.175 119 A CA 1.658 53.619 52.037 -0.127 0.000 0.628 119 A CB -0.806 18.160 19.000 -0.057 0.000 0.814 119 A HN 0.511 nan 8.150 nan 0.000 0.444 120 D N -0.316 119.958 120.400 -0.209 0.000 2.117 120 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 120 D C 2.044 178.072 176.300 -0.452 0.000 0.982 120 D CA 1.359 55.206 54.000 -0.255 0.000 0.828 120 D CB -0.333 40.370 40.800 -0.163 0.000 0.967 120 D HN 0.227 nan 8.370 nan 0.000 0.464 121 V N 1.034 120.541 119.914 -0.679 0.000 2.358 121 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 121 V C 2.039 177.821 176.094 -0.520 0.000 1.047 121 V CA 1.445 63.258 62.300 -0.813 0.000 1.035 121 V CB -0.459 30.634 31.823 -1.217 0.000 0.658 121 V HN 0.197 nan 8.190 nan 0.000 0.452 122 E N 0.249 120.190 120.200 -0.433 0.000 2.409 122 E HA -0.055 4.295 4.350 -0.000 0.000 0.198 122 E C 1.815 178.298 176.600 -0.194 0.000 1.024 122 E CA 0.914 57.153 56.400 -0.269 0.000 0.861 122 E CB -0.121 29.459 29.700 -0.200 0.000 0.788 122 E HN 0.602 nan 8.360 nan 0.000 0.521 123 A N 0.355 123.053 122.820 -0.203 0.000 2.348 123 A HA 0.213 4.533 4.320 -0.000 0.000 0.224 123 A C 0.693 178.190 177.584 -0.145 0.000 1.227 123 A CA -0.224 51.725 52.037 -0.146 0.000 0.885 123 A CB 0.250 19.176 19.000 -0.123 0.000 0.933 123 A HN 0.018 nan 8.150 nan 0.000 0.506 124 L N -0.649 120.464 121.223 -0.185 0.000 2.469 124 L HA 0.588 4.928 4.340 -0.000 0.000 0.253 124 L C 0.481 177.279 176.870 -0.120 0.000 1.143 124 L CA -0.455 54.289 54.840 -0.160 0.000 0.804 124 L CB 1.427 43.362 42.059 -0.208 0.000 1.214 124 L HN 0.163 nan 8.230 nan 0.000 0.476 125 S N 0.375 116.021 115.700 -0.091 0.000 2.592 125 S HA 0.305 4.775 4.470 -0.000 0.000 0.275 125 S C -1.054 173.518 174.600 -0.046 0.000 1.169 125 S CA -0.935 57.226 58.200 -0.065 0.000 0.958 125 S CB 0.832 63.999 63.200 -0.055 0.000 1.095 125 S HN 0.562 nan 8.310 nan 0.000 0.471 126 N N 2.314 120.992 118.700 -0.036 0.000 2.412 126 N HA 0.265 5.005 4.740 -0.000 0.000 0.258 126 N C 1.341 176.842 175.510 -0.015 0.000 1.236 126 N CA 1.938 54.976 53.050 -0.020 0.000 0.882 126 N CB 0.781 39.261 38.487 -0.013 0.000 1.066 126 N HN 1.261 nan 8.380 nan 0.000 0.465 127 G N 0.663 109.459 108.800 -0.008 0.000 2.195 127 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.246 127 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.246 127 G C 0.012 174.908 174.900 -0.007 0.000 0.984 127 G CA 0.194 45.291 45.100 -0.005 0.000 0.633 127 G HN 0.582 nan 8.290 nan 0.000 0.525 128 S N -0.610 115.081 115.700 -0.014 0.000 2.593 128 S HA 0.689 5.159 4.470 -0.000 0.000 0.297 128 S C 0.464 175.055 174.600 -0.015 0.000 1.112 128 S CA -0.446 57.744 58.200 -0.017 0.000 1.043 128 S CB 2.399 65.583 63.200 -0.027 0.000 1.054 128 S HN 0.669 nan 8.310 nan 0.000 0.516 129 V N 1.919 121.826 119.914 -0.012 0.000 2.686 129 V HA 0.669 4.788 4.120 -0.000 0.000 0.295 129 V C 0.386 176.467 176.094 -0.022 0.000 1.055 129 V CA -0.090 62.206 62.300 -0.007 0.000 1.050 129 V CB 0.739 32.562 31.823 0.000 0.000 0.984 129 V HN 0.995 nan 8.190 nan 0.000 0.482 130 A N 3.339 126.143 122.820 -0.026 0.000 2.572 130 A HA 0.801 5.120 4.320 -0.000 0.000 0.295 130 A C -0.449 177.109 177.584 -0.043 0.000 1.072 130 A CA -0.593 51.415 52.037 -0.048 0.000 0.691 130 A CB 1.984 20.933 19.000 -0.085 0.000 1.291 130 A HN 0.653 nan 8.150 nan 0.000 0.404 131 T N 1.889 116.417 114.554 -0.043 0.000 2.770 131 T HA 0.627 4.977 4.350 -0.000 0.000 0.283 131 T C -0.528 174.135 174.700 -0.061 0.000 0.988 131 T CA 0.077 62.161 62.100 -0.026 0.000 0.957 131 T CB 0.165 69.033 68.868 0.000 0.000 0.930 131 T HN 0.422 nan 8.240 nan 0.000 0.443 132 I N 3.043 123.560 120.570 -0.089 0.000 2.499 132 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 132 I C -0.366 175.773 176.117 0.037 0.000 1.048 132 I CA -1.217 59.993 61.300 -0.150 0.000 1.062 132 I CB 2.101 39.704 38.000 -0.661 0.000 1.238 132 I HN 0.258 nan 8.210 nan 0.000 0.426 133 V N 4.800 124.763 119.914 0.081 0.000 2.546 133 V HA 0.800 4.919 4.120 -0.000 0.000 0.284 133 V C 0.628 176.880 176.094 0.264 0.000 1.050 133 V CA -0.059 62.345 62.300 0.173 0.000 0.981 133 V CB 1.282 33.184 31.823 0.131 0.000 0.990 133 V HN 0.985 nan 8.190 nan 0.000 0.474 134 G N 3.166 112.152 108.800 0.310 0.000 2.660 134 G HA2 0.558 4.517 3.960 -0.000 0.000 0.290 134 G HA3 0.558 4.517 3.960 -0.000 0.000 0.290 134 G C -1.790 173.068 174.900 -0.070 0.000 1.432 134 G CA -0.538 44.672 45.100 0.182 0.000 0.807 134 G HN 0.568 nan 8.290 nan 0.000 0.485 135 Q N -0.028 119.463 119.800 -0.515 0.000 2.312 135 Q HA 0.594 4.934 4.340 -0.000 0.000 0.263 135 Q C -0.928 174.798 176.000 -0.458 0.000 0.995 135 Q CA -0.670 54.636 55.803 -0.828 0.000 0.853 135 Q CB 2.322 30.141 28.738 -1.532 0.000 1.300 135 Q HN 0.343 nan 8.270 nan 0.000 0.448 136 V N 4.808 124.581 119.914 -0.235 0.000 2.432 136 V HA 0.210 4.330 4.120 -0.000 0.000 0.271 136 V C 0.021 176.172 176.094 0.095 0.000 1.046 136 V CA -0.019 62.248 62.300 -0.055 0.000 0.945 136 V CB 0.576 32.467 31.823 0.113 0.000 0.992 136 V HN 0.793 nan 8.190 nan 0.000 0.471 137 H N 2.383 121.381 119.070 -0.120 0.000 2.669 137 H HA 0.370 4.926 4.556 -0.000 0.000 0.318 137 H C -0.168 175.135 175.328 -0.042 0.000 1.429 137 H CA -1.073 54.920 56.048 -0.092 0.000 1.460 137 H CB 1.205 30.901 29.762 -0.109 0.000 1.784 137 H HN 0.505 nan 8.280 nan 0.000 0.750 138 Q N 1.309 121.154 119.800 0.076 0.000 2.274 138 Q HA 0.094 4.434 4.340 -0.000 0.000 0.280 138 Q C -1.287 174.740 176.000 0.045 0.000 1.047 138 Q CA -0.106 55.724 55.803 0.045 0.000 0.907 138 Q CB 0.407 29.150 28.738 0.008 0.000 1.171 138 Q HN 0.274 nan 8.270 nan 0.000 0.381 139 V N 6.271 126.220 119.914 0.058 0.000 2.368 139 V HA 0.276 4.395 4.120 -0.000 0.000 0.266 139 V C -0.046 176.066 176.094 0.030 0.000 1.045 139 V CA -0.179 62.146 62.300 0.042 0.000 0.899 139 V CB 0.725 32.602 31.823 0.089 0.000 1.006 139 V HN 0.794 nan 8.190 nan 0.000 0.470 140 Q N 2.389 122.195 119.800 0.010 0.000 2.421 140 Q HA 0.384 4.723 4.340 -0.000 0.000 0.280 140 Q C -0.592 175.407 176.000 -0.001 0.000 1.085 140 Q CA -0.924 54.882 55.803 0.006 0.000 0.807 140 Q CB 2.293 31.033 28.738 0.002 0.000 1.405 140 Q HN 0.746 nan 8.270 nan 0.000 0.419 141 D N 0.476 120.876 120.400 0.000 0.000 2.837 141 D HA -0.163 4.477 4.640 -0.000 0.000 0.230 141 D C -0.658 175.639 176.300 -0.006 0.000 1.152 141 D CA 1.641 55.640 54.000 -0.002 0.000 0.736 141 D CB -0.875 39.923 40.800 -0.003 0.000 1.084 141 D HN 0.420 nan 8.370 nan 0.000 0.429 142 S N -2.355 113.342 115.700 -0.005 0.000 2.633 142 S HA 0.435 4.904 4.470 -0.000 0.000 0.271 142 S C 0.452 175.050 174.600 -0.003 0.000 1.112 142 S CA 0.155 58.347 58.200 -0.013 0.000 0.828 142 S CB 1.373 64.554 63.200 -0.032 0.000 1.086 142 S HN 0.125 nan 8.310 nan 0.000 0.461 143 T N 0.244 114.793 114.554 -0.009 0.000 3.044 143 T HA 0.500 4.850 4.350 -0.000 0.000 0.260 143 T C 0.166 174.852 174.700 -0.023 0.000 1.019 143 T CA 0.043 62.156 62.100 0.022 0.000 0.921 143 T CB -0.552 68.332 68.868 0.026 0.000 1.053 143 T HN 0.428 nan 8.240 nan 0.000 0.533 144 I N 2.858 123.354 120.570 -0.124 0.000 2.498 144 I HA 0.462 4.631 4.170 -0.000 0.000 0.290 144 I C -2.566 173.360 176.117 -0.318 0.000 1.032 144 I CA -2.842 58.278 61.300 -0.299 0.000 1.073 144 I CB 2.699 40.569 38.000 -0.217 0.000 1.251 144 I HN -0.084 nan 8.210 nan 0.000 0.426 145 P HA 0.201 nan 4.420 nan 0.000 0.277 145 P C -0.772 176.352 177.300 -0.294 0.000 1.240 145 P CA -0.286 62.608 63.100 -0.344 0.000 0.798 145 P CB 0.866 32.327 31.700 -0.399 0.000 0.979 146 T N 2.897 117.306 114.554 -0.241 0.000 2.770 146 T HA 0.364 4.714 4.350 -0.000 0.000 0.297 146 T C 0.372 174.876 174.700 -0.327 0.000 0.997 146 T CA -0.438 61.508 62.100 -0.258 0.000 0.949 146 T CB 0.008 68.784 68.868 -0.154 0.000 0.941 146 T HN 0.191 nan 8.240 nan 0.000 0.457 147 L N 3.791 124.721 121.223 -0.488 0.000 2.426 147 L HA 0.280 4.619 4.340 -0.000 0.000 0.271 147 L C 0.709 177.348 176.870 -0.384 0.000 1.169 147 L CA -0.455 54.090 54.840 -0.492 0.000 0.836 147 L CB 0.433 42.075 42.059 -0.695 0.000 1.112 147 L HN 0.429 nan 8.230 nan 0.000 0.465 148 Q N 1.570 121.095 119.800 -0.459 0.000 2.306 148 Q HA 0.186 4.526 4.340 -0.000 0.000 0.269 148 Q C -0.002 175.806 176.000 -0.320 0.000 1.053 148 Q CA -1.005 54.522 55.803 -0.461 0.000 0.879 148 Q CB 0.928 29.146 28.738 -0.868 0.000 1.344 148 Q HN 0.528 nan 8.270 nan 0.000 0.464 149 N N 0.700 119.302 118.700 -0.163 0.000 2.698 149 N HA -0.140 4.600 4.740 -0.000 0.000 0.258 149 N C -2.555 173.022 175.510 0.111 0.000 0.978 149 N CA 0.199 53.282 53.050 0.056 0.000 0.777 149 N CB -0.492 38.121 38.487 0.209 0.000 0.907 149 N HN 0.262 nan 8.380 nan 0.000 0.543 150 P HA 0.265 nan 4.420 nan 0.000 0.278 150 P C -0.716 176.540 177.300 -0.074 0.000 1.266 150 P CA -0.160 62.832 63.100 -0.179 0.000 0.807 150 P CB 0.872 32.201 31.700 -0.617 0.000 1.094 151 K N 0.387 120.815 120.400 0.046 0.000 2.513 151 K HA 0.374 4.693 4.320 -0.000 0.000 0.251 151 K C -1.388 175.279 176.600 0.112 0.000 0.939 151 K CA -0.787 55.577 56.287 0.127 0.000 0.793 151 K CB 1.886 34.428 32.500 0.069 0.000 1.241 151 K HN 0.118 nan 8.250 nan 0.000 0.431 152 V N 4.028 124.024 119.914 0.136 0.000 2.614 152 V HA 0.220 4.339 4.120 -0.000 0.000 0.291 152 V C 0.272 176.369 176.094 0.006 0.000 1.049 152 V CA -0.400 61.923 62.300 0.038 0.000 1.038 152 V CB 1.301 33.114 31.823 -0.017 0.000 0.980 152 V HN 0.536 nan 8.190 nan 0.000 0.481 153 V N 0.000 119.908 119.914 -0.010 0.000 2.409 153 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 153 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 153 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 153 V HN 0.000 nan 8.190 nan 0.000 0.556