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 2vxs_1_C DATA FIRST_RESID 36 DATA SEQUENCE NPKRSSDYYN RSTSPWNLHR NEDXXRYPSV IWEAKcRHLG cINADGNVDY DATA SEQUENCE HMNSVPIQQE ILVLXXXXXX XXXXXRLEKI LVSVGcTcVT PIV 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 36 N HA 0.000 nan 4.740 nan 0.000 0.220 36 N C 0.000 175.097 175.510 -0.689 0.000 1.280 36 N CA 0.000 52.485 53.050 -0.942 0.000 0.885 36 N CB 0.000 38.006 38.487 -0.802 0.000 1.341 37 P HA -0.269 nan 4.420 nan 0.000 0.218 37 P C 1.490 178.643 177.300 -0.245 0.000 1.154 37 P CA 1.381 64.316 63.100 -0.275 0.000 0.872 37 P CB 0.303 31.907 31.700 -0.159 0.000 0.790 38 K N -0.379 119.788 120.400 -0.387 0.000 2.052 38 K HA -0.209 4.112 4.320 0.000 0.000 0.215 38 K C 2.095 178.613 176.600 -0.136 0.000 1.053 38 K CA 1.786 57.882 56.287 -0.318 0.000 0.934 38 K CB -0.452 31.762 32.500 -0.478 0.000 0.717 38 K HN 0.169 nan 8.250 nan 0.000 0.450 39 R N 0.401 120.791 120.500 -0.183 0.000 2.249 39 R HA -0.091 4.249 4.340 0.000 0.000 0.230 39 R C 2.141 178.387 176.300 -0.090 0.000 1.121 39 R CA 1.510 57.537 56.100 -0.122 0.000 0.997 39 R CB -0.131 30.087 30.300 -0.136 0.000 0.867 39 R HN 0.283 nan 8.270 nan 0.000 0.465 40 S N -2.219 113.426 115.700 -0.093 0.000 2.632 40 S HA 0.170 4.640 4.470 0.000 0.000 0.237 40 S C 0.275 174.823 174.600 -0.088 0.000 1.037 40 S CA -0.558 57.597 58.200 -0.076 0.000 1.009 40 S CB 1.052 64.216 63.200 -0.061 0.000 0.974 40 S HN 0.018 nan 8.310 nan 0.000 0.544 41 S N 0.244 115.895 115.700 -0.082 0.000 2.614 41 S HA 0.387 4.857 4.470 0.000 0.000 0.275 41 S C -0.523 174.034 174.600 -0.073 0.000 1.161 41 S CA -0.515 57.599 58.200 -0.143 0.000 0.969 41 S CB 1.640 64.779 63.200 -0.101 0.000 1.059 41 S HN 0.186 nan 8.310 nan 0.000 0.482 42 D N 2.564 122.817 120.400 -0.245 0.000 2.224 42 D HA -0.029 4.611 4.640 0.000 0.000 0.205 42 D C 1.108 177.215 176.300 -0.321 0.000 0.965 42 D CA 1.005 54.847 54.000 -0.263 0.000 0.852 42 D CB 0.038 40.677 40.800 -0.268 0.000 0.947 42 D HN 0.760 nan 8.370 nan 0.000 0.494 43 Y N 0.395 120.616 120.300 -0.131 0.000 2.139 43 Y HA -0.364 4.186 4.550 0.000 0.000 0.282 43 Y C 2.474 177.994 175.900 -0.633 0.000 1.179 43 Y CA 1.283 59.271 58.100 -0.187 0.000 1.161 43 Y CB -0.765 37.759 38.460 0.108 0.000 0.970 43 Y HN 0.175 nan 8.280 nan 0.000 0.511 44 Y N -0.182 119.575 120.300 -0.905 0.000 2.283 44 Y HA -0.301 4.249 4.550 0.000 0.000 0.285 44 Y C 1.836 177.207 175.900 -0.882 0.000 1.176 44 Y CA 1.646 58.653 58.100 -1.821 0.000 1.229 44 Y CB -0.898 36.705 38.460 -1.429 0.000 0.975 44 Y HN 0.154 nan 8.280 nan 0.000 0.537 45 N N -0.099 117.883 118.700 -1.198 0.000 2.407 45 N HA 0.070 4.810 4.740 0.000 0.000 0.182 45 N C 1.317 176.579 175.510 -0.414 0.000 1.079 45 N CA 0.120 52.663 53.050 -0.845 0.000 0.882 45 N CB 0.227 38.089 38.487 -1.042 0.000 1.106 45 N HN 0.409 nan 8.380 nan 0.000 0.461 46 R N 0.171 120.481 120.500 -0.316 0.000 2.334 46 R HA 0.195 4.535 4.340 0.000 0.000 0.212 46 R C 0.637 176.898 176.300 -0.065 0.000 0.897 46 R CA -0.131 55.888 56.100 -0.134 0.000 1.056 46 R CB 0.481 30.749 30.300 -0.053 0.000 1.046 46 R HN -0.076 nan 8.270 nan 0.000 0.513 47 S N 0.241 115.895 115.700 -0.077 0.000 2.579 47 S HA -0.029 4.441 4.470 0.000 0.000 0.275 47 S C 1.507 176.122 174.600 0.026 0.000 1.345 47 S CA -0.047 58.162 58.200 0.014 0.000 1.031 47 S CB 1.134 64.410 63.200 0.128 0.000 0.892 47 S HN 0.394 nan 8.310 nan 0.000 0.529 48 T N 0.161 114.741 114.554 0.044 0.000 3.085 48 T HA 0.049 4.399 4.350 0.000 0.000 0.263 48 T C 0.705 175.454 174.700 0.082 0.000 1.127 48 T CA 0.603 62.727 62.100 0.040 0.000 1.103 48 T CB -0.402 68.476 68.868 0.017 0.000 0.921 48 T HN 0.587 nan 8.240 nan 0.000 0.510 49 S N 1.880 117.664 115.700 0.139 0.000 2.078 49 S HA 0.443 4.913 4.470 0.000 0.000 0.168 49 S C -2.864 171.917 174.600 0.302 0.000 1.542 49 S CA -1.530 56.791 58.200 0.201 0.000 1.223 49 S CB 0.567 63.876 63.200 0.181 0.000 1.152 49 S HN 0.253 nan 8.310 nan 0.000 0.452 50 P HA 0.219 nan 4.420 nan 0.000 0.269 50 P C -0.577 176.863 177.300 0.233 0.000 1.215 50 P CA -0.062 63.093 63.100 0.093 0.000 0.780 50 P CB 0.259 31.955 31.700 -0.006 0.000 0.898 51 W N 1.365 122.733 121.300 0.115 0.000 3.031 51 W HA 0.552 5.212 4.660 0.000 0.000 0.337 51 W C -1.028 175.591 176.519 0.167 0.000 1.187 51 W CA -0.813 56.599 57.345 0.111 0.000 1.166 51 W CB 0.485 30.009 29.460 0.106 0.000 1.437 51 W HN 0.077 nan 8.180 nan 0.000 0.551 52 N N 1.254 120.161 118.700 0.344 0.000 2.477 52 N HA 0.611 5.351 4.740 0.000 0.000 0.284 52 N C -1.352 174.360 175.510 0.337 0.000 1.182 52 N CA -0.669 52.515 53.050 0.223 0.000 0.949 52 N CB 1.625 40.210 38.487 0.164 0.000 1.204 52 N HN 0.494 nan 8.380 nan 0.000 0.526 53 L N 1.001 122.334 121.223 0.184 0.000 2.333 53 L HA 0.340 4.680 4.340 0.000 0.000 0.280 53 L C -0.003 177.062 176.870 0.326 0.000 1.004 53 L CA -0.547 54.465 54.840 0.286 0.000 0.820 53 L CB 1.325 43.453 42.059 0.115 0.000 1.247 53 L HN 0.315 nan 8.230 nan 0.000 0.416 54 H N 3.058 122.284 119.070 0.260 0.000 2.458 54 H HA 0.341 4.897 4.556 0.000 0.000 0.330 54 H C -0.454 174.900 175.328 0.044 0.000 1.111 54 H CA -0.724 55.412 56.048 0.148 0.000 1.245 54 H CB 2.081 31.879 29.762 0.060 0.000 1.456 54 H HN 0.466 nan 8.280 nan 0.000 0.488 55 R N 2.403 122.889 120.500 -0.023 0.000 2.490 55 R HA 0.069 4.409 4.340 0.000 0.000 0.280 55 R C -0.622 175.495 176.300 -0.305 0.000 1.077 55 R CA -0.070 55.767 56.100 -0.439 0.000 1.065 55 R CB 0.428 30.562 30.300 -0.277 0.000 1.003 55 R HN 0.702 nan 8.270 nan 0.000 0.470 56 N N 1.877 120.312 118.700 -0.442 0.000 2.454 56 N HA 0.160 4.900 4.740 0.000 0.000 0.291 56 N C -1.744 173.598 175.510 -0.280 0.000 1.079 56 N CA -0.470 52.424 53.050 -0.259 0.000 0.893 56 N CB 1.595 39.973 38.487 -0.182 0.000 1.512 56 N HN 0.529 nan 8.380 nan 0.000 0.497 57 E N 1.317 121.402 120.200 -0.192 0.000 2.339 57 E HA 0.543 4.893 4.350 0.000 0.000 0.262 57 E C -1.428 175.108 176.600 -0.106 0.000 0.934 57 E CA -0.668 55.634 56.400 -0.162 0.000 0.802 57 E CB 1.689 31.302 29.700 -0.144 0.000 1.275 57 E HN 0.494 nan 8.360 nan 0.000 0.427 62 Y N 4.816 125.110 120.300 -0.010 0.000 2.338 62 Y HA 0.500 5.050 4.550 0.000 0.000 0.333 62 Y C -2.206 173.694 175.900 -0.001 0.000 0.968 62 Y CA -1.890 56.208 58.100 -0.004 0.000 1.123 62 Y CB 1.860 40.321 38.460 0.000 0.000 1.165 62 Y HN 0.415 nan 8.280 nan 0.000 0.452 63 P HA 0.018 nan 4.420 nan 0.000 0.275 63 P C 0.270 177.357 177.300 -0.354 0.000 1.227 63 P CA 0.174 62.800 63.100 -0.790 0.000 0.781 63 P CB 2.026 33.393 31.700 -0.554 0.000 0.906 64 S N 1.942 117.457 115.700 -0.309 0.000 2.383 64 S HA -0.013 4.457 4.470 0.000 0.000 0.227 64 S C 0.676 175.165 174.600 -0.185 0.000 1.026 64 S CA 0.680 58.784 58.200 -0.160 0.000 0.981 64 S CB -0.204 62.939 63.200 -0.095 0.000 0.818 64 S HN 0.332 nan 8.310 nan 0.000 0.472 65 V N 3.742 123.519 119.914 -0.228 0.000 2.378 65 V HA 0.533 4.653 4.120 0.000 0.000 0.288 65 V C -0.257 175.660 176.094 -0.296 0.000 1.016 65 V CA -0.846 61.255 62.300 -0.331 0.000 0.840 65 V CB 1.002 32.567 31.823 -0.430 0.000 0.994 65 V HN 0.425 nan 8.190 nan 0.000 0.431 66 I N -0.087 120.301 120.570 -0.304 0.000 2.465 66 I HA 0.594 4.764 4.170 0.000 0.000 0.291 66 I C -0.948 175.065 176.117 -0.173 0.000 1.014 66 I CA -0.642 60.575 61.300 -0.139 0.000 1.093 66 I CB 2.059 40.016 38.000 -0.072 0.000 1.267 66 I HN 0.501 nan 8.210 nan 0.000 0.431 67 W N 4.756 126.051 121.300 -0.009 0.000 2.316 67 W HA 0.412 5.072 4.660 0.000 0.000 0.308 67 W C -0.241 176.293 176.519 0.025 0.000 1.106 67 W CA -0.147 57.208 57.345 0.016 0.000 1.262 67 W CB 1.638 31.106 29.460 0.013 0.000 1.233 67 W HN 0.647 nan 8.180 nan 0.000 0.447 68 E N 1.767 122.090 120.200 0.206 0.000 2.277 68 E HA 0.496 4.847 4.350 0.000 0.000 0.274 68 E C -0.253 176.451 176.600 0.173 0.000 1.022 68 E CA -0.425 56.048 56.400 0.121 0.000 0.853 68 E CB 1.408 31.126 29.700 0.030 0.000 1.086 68 E HN 0.392 nan 8.360 nan 0.000 0.397 69 A N 2.784 125.644 122.820 0.067 0.000 2.306 69 A HA 0.521 4.841 4.320 0.000 0.000 0.314 69 A C -0.458 177.160 177.584 0.056 0.000 1.164 69 A CA -0.453 51.620 52.037 0.060 0.000 0.822 69 A CB 0.721 19.540 19.000 -0.302 0.000 1.130 69 A HN 0.428 nan 8.150 nan 0.000 0.496 70 K N 1.712 122.228 120.400 0.194 0.000 2.668 70 K HA 0.410 4.730 4.320 0.000 0.000 0.246 70 K C -1.235 175.489 176.600 0.206 0.000 0.976 70 K CA -0.202 56.169 56.287 0.140 0.000 0.902 70 K CB 0.826 33.404 32.500 0.129 0.000 1.172 70 K HN 0.756 nan 8.250 nan 0.000 0.452 71 c N 4.159 122.848 118.600 0.147 0.000 2.538 71 c HA 0.030 4.600 4.570 0.000 0.000 0.408 71 c C 1.780 175.918 174.090 0.079 0.000 1.421 71 c CA -0.155 56.270 56.329 0.161 0.000 1.642 71 c CB -0.258 42.317 42.510 0.108 0.000 2.553 71 c HN 0.836 nan 8.230 nan 0.000 0.604 72 R N 1.275 121.768 120.500 -0.012 0.000 2.115 72 R HA -0.001 4.339 4.340 0.000 0.000 0.226 72 R C 0.432 176.494 176.300 -0.395 0.000 1.100 72 R CA 0.995 56.926 56.100 -0.282 0.000 0.980 72 R CB -0.053 29.913 30.300 -0.556 0.000 0.875 72 R HN 0.759 nan 8.270 nan 0.000 0.445 73 H N -1.242 117.871 119.070 0.072 0.000 2.797 73 H HA 0.077 4.633 4.556 0.000 0.000 0.372 73 H C 0.624 175.972 175.328 0.032 0.000 1.168 73 H CA -0.786 55.283 56.048 0.036 0.000 1.163 73 H CB 1.852 31.604 29.762 -0.017 0.000 1.778 73 H HN -0.111 nan 8.280 nan 0.000 0.551 74 L N 1.396 122.724 121.223 0.176 0.000 2.068 74 L HA 0.195 4.535 4.340 0.000 0.000 0.204 74 L C 1.226 178.115 176.870 0.031 0.000 1.076 74 L CA 1.631 56.543 54.840 0.121 0.000 0.753 74 L CB -0.556 41.615 42.059 0.185 0.000 0.910 74 L HN 0.712 nan 8.230 nan 0.000 0.439 75 G N -1.500 107.204 108.800 -0.160 0.000 2.611 75 G HA2 0.328 4.288 3.960 0.000 0.000 0.273 75 G HA3 0.328 4.288 3.960 0.000 0.000 0.273 75 G C -0.922 173.875 174.900 -0.172 0.000 1.305 75 G CA -0.099 44.776 45.100 -0.375 0.000 1.010 75 G HN 0.391 nan 8.290 nan 0.000 0.509 76 c N -0.411 118.083 118.600 -0.175 0.000 2.435 76 c HA 0.532 5.102 4.570 0.000 0.000 0.333 76 c C 0.599 174.608 174.090 -0.135 0.000 1.202 76 c CA -0.688 55.595 56.329 -0.077 0.000 1.830 76 c CB 0.403 42.899 42.510 -0.025 0.000 2.326 76 c HN 0.679 nan 8.230 nan 0.000 0.507 77 I N 2.572 123.087 120.570 -0.091 0.000 2.441 77 I HA 0.411 4.581 4.170 0.000 0.000 0.287 77 I C 0.105 176.185 176.117 -0.062 0.000 1.049 77 I CA 0.073 61.305 61.300 -0.115 0.000 1.381 77 I CB 0.430 38.375 38.000 -0.091 0.000 1.409 77 I HN 0.764 nan 8.210 nan 0.000 0.523 78 N N 5.110 123.774 118.700 -0.060 0.000 2.604 78 N HA 0.353 5.093 4.740 0.000 0.000 0.297 78 N C 0.804 176.300 175.510 -0.023 0.000 1.266 78 N CA -0.385 52.648 53.050 -0.030 0.000 0.961 78 N CB 0.828 39.307 38.487 -0.015 0.000 1.166 78 N HN 0.732 nan 8.380 nan 0.000 0.601 79 A N -1.101 121.710 122.820 -0.015 0.000 2.285 79 A HA -0.140 4.180 4.320 0.000 0.000 0.214 79 A C 0.330 177.906 177.584 -0.013 0.000 1.188 79 A CA 1.634 53.663 52.037 -0.013 0.000 0.707 79 A CB -0.782 18.212 19.000 -0.011 0.000 0.771 79 A HN 0.725 nan 8.150 nan 0.000 0.488 80 D N -2.846 117.545 120.400 -0.014 0.000 2.454 80 D HA 0.340 4.980 4.640 0.000 0.000 0.219 80 D C 1.244 177.534 176.300 -0.018 0.000 1.081 80 D CA 1.067 55.059 54.000 -0.013 0.000 0.867 80 D CB 0.321 41.116 40.800 -0.007 0.000 1.054 80 D HN 0.518 nan 8.370 nan 0.000 0.500 81 G N 0.369 109.152 108.800 -0.027 0.000 2.148 81 G HA2 -0.222 3.738 3.960 0.000 0.000 0.203 81 G HA3 -0.222 3.738 3.960 0.000 0.000 0.203 81 G C -0.074 174.795 174.900 -0.052 0.000 0.993 81 G CA -0.520 44.559 45.100 -0.035 0.000 0.661 81 G HN 0.145 nan 8.290 nan 0.000 0.518 82 N N -0.209 118.459 118.700 -0.053 0.000 2.489 82 N HA 0.536 5.276 4.740 0.000 0.000 0.284 82 N C 0.416 175.846 175.510 -0.134 0.000 1.158 82 N CA -0.412 52.597 53.050 -0.068 0.000 0.965 82 N CB 1.678 40.151 38.487 -0.024 0.000 1.195 82 N HN 0.089 nan 8.380 nan 0.000 0.506 83 V N 1.300 121.099 119.914 -0.192 0.000 2.439 83 V HA 0.035 4.156 4.120 0.000 0.000 0.271 83 V C 0.358 176.246 176.094 -0.343 0.000 1.040 83 V CA -0.094 61.988 62.300 -0.364 0.000 1.002 83 V CB 0.193 31.745 31.823 -0.451 0.000 1.000 83 V HN 0.507 nan 8.190 nan 0.000 0.477 84 D N 3.922 124.121 120.400 -0.335 0.000 2.280 84 D HA 0.255 4.895 4.640 0.000 0.000 0.236 84 D C -0.197 175.927 176.300 -0.293 0.000 1.082 84 D CA -0.389 53.511 54.000 -0.167 0.000 0.834 84 D CB 1.312 42.109 40.800 -0.004 0.000 1.100 84 D HN 0.538 nan 8.370 nan 0.000 0.486 85 Y N 1.698 121.924 120.300 -0.124 0.000 2.532 85 Y HA 0.110 4.660 4.550 0.000 0.000 0.283 85 Y C 1.306 177.088 175.900 -0.196 0.000 1.181 85 Y CA -0.129 57.885 58.100 -0.143 0.000 1.256 85 Y CB 0.164 38.532 38.460 -0.152 0.000 1.112 85 Y HN 0.544 nan 8.280 nan 0.000 0.521 86 H N -1.018 118.109 119.070 0.095 0.000 2.556 86 H HA 0.175 4.731 4.556 0.000 0.000 0.268 86 H C -0.013 175.335 175.328 0.034 0.000 0.996 86 H CA 0.502 56.585 56.048 0.059 0.000 1.157 86 H CB 0.063 29.848 29.762 0.037 0.000 1.355 86 H HN 0.226 nan 8.280 nan 0.000 0.597 87 M N -1.034 118.623 119.600 0.094 0.000 2.716 87 M HA 0.276 4.756 4.480 0.000 0.000 0.278 87 M C -1.037 175.276 176.300 0.022 0.000 1.281 87 M CA -0.432 54.900 55.300 0.053 0.000 0.814 87 M CB 2.324 34.947 32.600 0.037 0.000 1.719 87 M HN -0.039 nan 8.290 nan 0.000 0.457 88 N N -0.959 117.757 118.700 0.027 0.000 2.229 88 N HA 0.609 5.350 4.740 0.000 0.000 0.298 88 N C -1.628 173.902 175.510 0.033 0.000 1.114 88 N CA -0.748 52.319 53.050 0.029 0.000 0.776 88 N CB 2.196 40.709 38.487 0.043 0.000 1.501 88 N HN 0.503 nan 8.380 nan 0.000 0.474 89 S N 1.057 116.785 115.700 0.047 0.000 2.513 89 S HA 0.407 4.877 4.470 0.000 0.000 0.276 89 S C -0.119 174.509 174.600 0.045 0.000 1.254 89 S CA -0.719 57.519 58.200 0.063 0.000 1.053 89 S CB 0.698 63.960 63.200 0.104 0.000 0.958 89 S HN 0.372 nan 8.310 nan 0.000 0.491 90 V N 1.273 121.203 119.914 0.026 0.000 2.789 90 V HA 0.734 4.854 4.120 0.000 0.000 0.311 90 V C -2.887 173.186 176.094 -0.034 0.000 1.073 90 V CA -2.938 59.362 62.300 0.001 0.000 0.921 90 V CB 1.760 33.581 31.823 -0.003 0.000 1.009 90 V HN 0.566 nan 8.190 nan 0.000 0.426 91 P HA 0.429 nan 4.420 nan 0.000 0.275 91 P C -0.590 176.645 177.300 -0.109 0.000 1.227 91 P CA -0.029 63.008 63.100 -0.106 0.000 0.781 91 P CB 1.125 32.773 31.700 -0.087 0.000 0.906 92 I N 2.984 123.460 120.570 -0.158 0.000 2.304 92 I HA 0.177 4.347 4.170 0.000 0.000 0.291 92 I C 0.918 176.967 176.117 -0.114 0.000 1.018 92 I CA -0.269 60.956 61.300 -0.125 0.000 1.260 92 I CB 0.547 38.461 38.000 -0.143 0.000 1.390 92 I HN 0.176 nan 8.210 nan 0.000 0.475 93 Q N 5.198 124.952 119.800 -0.077 0.000 2.235 93 Q HA 0.445 4.785 4.340 0.000 0.000 0.250 93 Q C -0.680 175.292 176.000 -0.047 0.000 0.909 93 Q CA -0.723 55.043 55.803 -0.062 0.000 0.910 93 Q CB 2.007 30.716 28.738 -0.048 0.000 1.223 93 Q HN 0.385 nan 8.270 nan 0.000 0.432 94 Q N 1.508 121.285 119.800 -0.039 0.000 2.337 94 Q HA 0.182 4.522 4.340 0.000 0.000 0.270 94 Q C -1.666 174.324 176.000 -0.017 0.000 1.043 94 Q CA -0.444 55.344 55.803 -0.025 0.000 0.794 94 Q CB 1.802 30.528 28.738 -0.020 0.000 1.281 94 Q HN 0.541 nan 8.270 nan 0.000 0.446 95 E N 4.109 124.302 120.200 -0.012 0.000 2.070 95 E HA 0.306 4.656 4.350 0.000 0.000 0.282 95 E C -0.946 175.654 176.600 -0.001 0.000 1.104 95 E CA -0.166 56.230 56.400 -0.007 0.000 0.876 95 E CB 0.407 30.104 29.700 -0.006 0.000 1.055 95 E HN 0.686 nan 8.360 nan 0.000 0.401 96 I N 4.859 125.430 120.570 0.001 0.000 2.460 96 I HA 0.252 4.422 4.170 0.000 0.000 0.298 96 I C -1.106 175.018 176.117 0.011 0.000 0.989 96 I CA -1.305 60.000 61.300 0.008 0.000 1.173 96 I CB 0.857 38.863 38.000 0.010 0.000 1.338 96 I HN 0.457 nan 8.210 nan 0.000 0.456 97 L N 7.807 129.041 121.223 0.018 0.000 2.276 97 L HA 0.682 5.022 4.340 0.000 0.000 0.286 97 L C 0.055 176.945 176.870 0.033 0.000 1.061 97 L CA -0.242 54.612 54.840 0.022 0.000 0.807 97 L CB 0.645 42.718 42.059 0.023 0.000 1.177 97 L HN 0.446 nan 8.230 nan 0.000 0.429 98 V N 0.662 120.594 119.914 0.031 0.000 3.707 98 V HA 0.710 4.830 4.120 0.000 0.000 0.293 98 V C -0.349 175.779 176.094 0.057 0.000 1.307 98 V CA -0.746 61.581 62.300 0.044 0.000 0.971 98 V CB 1.271 33.104 31.823 0.017 0.000 1.263 98 V HN 0.691 nan 8.190 nan 0.000 0.473 112 L N 1.849 123.079 121.223 0.012 0.000 2.326 112 L HA 0.473 4.813 4.340 0.000 0.000 0.278 112 L C -0.631 176.247 176.870 0.013 0.000 1.092 112 L CA 0.085 54.934 54.840 0.016 0.000 0.810 112 L CB 1.328 43.395 42.059 0.013 0.000 1.153 112 L HN 0.510 nan 8.230 nan 0.000 0.439 113 E N 3.040 123.249 120.200 0.016 0.000 2.308 113 E HA 0.278 4.628 4.350 0.000 0.000 0.275 113 E C -1.389 175.217 176.600 0.010 0.000 0.890 113 E CA -0.878 55.528 56.400 0.010 0.000 0.754 113 E CB 2.429 32.133 29.700 0.008 0.000 1.207 113 E HN 0.415 nan 8.360 nan 0.000 0.426 114 K N 3.443 123.846 120.400 0.005 0.000 2.265 114 K HA 0.615 4.935 4.320 0.000 0.000 0.267 114 K C -0.261 176.338 176.600 -0.002 0.000 0.994 114 K CA -0.598 55.691 56.287 0.003 0.000 0.860 114 K CB 0.826 33.328 32.500 0.003 0.000 1.099 114 K HN 0.435 nan 8.250 nan 0.000 0.448 115 I N -0.618 119.949 120.570 -0.004 0.000 2.846 115 I HA 0.497 4.667 4.170 0.000 0.000 0.307 115 I C -1.159 174.950 176.117 -0.012 0.000 1.053 115 I CA -1.656 59.638 61.300 -0.010 0.000 1.050 115 I CB 1.519 39.510 38.000 -0.014 0.000 1.239 115 I HN 0.443 nan 8.210 nan 0.000 0.439 116 L N 4.734 125.947 121.223 -0.017 0.000 2.272 116 L HA 0.655 4.995 4.340 0.000 0.000 0.289 116 L C -0.312 176.543 176.870 -0.026 0.000 1.032 116 L CA -0.689 54.139 54.840 -0.021 0.000 0.810 116 L CB 1.648 43.693 42.059 -0.022 0.000 1.205 116 L HN 0.596 nan 8.230 nan 0.000 0.422 117 V N -0.165 119.733 119.914 -0.026 0.000 2.680 117 V HA 0.595 4.715 4.120 0.000 0.000 0.309 117 V C 0.094 176.162 176.094 -0.044 0.000 1.052 117 V CA -0.653 61.629 62.300 -0.029 0.000 0.908 117 V CB 1.842 33.657 31.823 -0.013 0.000 1.001 117 V HN 0.631 nan 8.190 nan 0.000 0.431 118 S N 2.974 118.638 115.700 -0.059 0.000 2.488 118 S HA 0.266 4.736 4.470 0.000 0.000 0.278 118 S C 0.885 175.411 174.600 -0.124 0.000 1.259 118 S CA -0.310 57.828 58.200 -0.103 0.000 1.061 118 S CB 1.323 64.455 63.200 -0.114 0.000 0.910 118 S HN 0.736 nan 8.310 nan 0.000 0.491 119 V N 3.156 122.971 119.914 -0.165 0.000 2.878 119 V HA 0.289 4.409 4.120 0.000 0.000 0.250 119 V C 1.247 177.118 176.094 -0.371 0.000 1.075 119 V CA 1.510 63.714 62.300 -0.160 0.000 1.096 119 V CB -0.317 31.442 31.823 -0.106 0.000 0.724 119 V HN 1.003 nan 8.190 nan 0.000 0.467 120 G N -2.146 106.258 108.800 -0.659 0.000 2.320 120 G HA2 0.312 4.272 3.960 0.000 0.000 0.296 120 G HA3 0.312 4.272 3.960 0.000 0.000 0.296 120 G C -1.693 172.597 174.900 -1.018 0.000 1.306 120 G CA -0.088 44.070 45.100 -1.570 0.000 0.836 120 G HN 0.023 nan 8.290 nan 0.000 0.517 121 c N -0.617 117.363 118.600 -1.032 0.000 2.454 121 c HA 0.957 5.527 4.570 0.000 0.000 0.336 121 c C 0.760 174.798 174.090 -0.087 0.000 1.189 121 c CA -0.301 55.868 56.329 -0.266 0.000 1.877 121 c CB 1.498 44.046 42.510 0.064 0.000 2.348 121 c HN 0.952 nan 8.230 nan 0.000 0.508 122 T N -0.386 114.149 114.554 -0.032 0.000 2.907 122 T HA 0.508 4.858 4.350 0.000 0.000 0.290 122 T C -1.061 173.658 174.700 0.033 0.000 1.066 122 T CA -0.307 61.800 62.100 0.012 0.000 1.012 122 T CB 1.221 70.078 68.868 -0.018 0.000 1.184 122 T HN 0.866 nan 8.240 nan 0.000 0.522 123 c N 3.983 122.603 118.600 0.032 0.000 2.281 123 c HA 0.815 5.385 4.570 0.000 0.000 0.325 123 c C -0.080 174.021 174.090 0.018 0.000 1.282 123 c CA -0.536 55.811 56.329 0.030 0.000 1.640 123 c CB -1.315 41.214 42.510 0.031 0.000 2.288 123 c HN 0.704 nan 8.230 nan 0.000 0.507 124 V N 4.576 124.501 119.914 0.019 0.000 2.532 124 V HA 0.833 4.953 4.120 0.000 0.000 0.295 124 V C -0.072 176.037 176.094 0.025 0.000 1.041 124 V CA -0.005 62.305 62.300 0.017 0.000 0.926 124 V CB 1.527 33.359 31.823 0.014 0.000 0.992 124 V HN 0.889 nan 8.190 nan 0.000 0.457 125 T N 4.057 118.626 114.554 0.024 0.000 2.887 125 T HA 0.659 5.009 4.350 0.000 0.000 0.288 125 T C -1.441 173.277 174.700 0.029 0.000 1.021 125 T CA -1.258 60.861 62.100 0.032 0.000 1.000 125 T CB 1.943 70.826 68.868 0.026 0.000 1.034 125 T HN 0.820 nan 8.240 nan 0.000 0.467 126 P HA 0.181 nan 4.420 nan 0.000 0.231 126 P C 0.361 177.675 177.300 0.023 0.000 1.168 126 P CA 0.183 63.303 63.100 0.032 0.000 0.779 126 P CB 0.088 31.814 31.700 0.043 0.000 0.844 127 I N 0.892 121.474 120.570 0.021 0.000 2.496 127 I HA 0.241 4.411 4.170 0.000 0.000 0.285 127 I C 0.771 176.893 176.117 0.007 0.000 1.080 127 I CA -0.259 61.048 61.300 0.011 0.000 1.404 127 I CB 0.917 38.920 38.000 0.005 0.000 1.403 127 I HN -0.180 nan 8.210 nan 0.000 0.539 128 V N 0.000 119.917 119.914 0.005 0.000 2.409 128 V HA 0.000 4.120 4.120 0.000 0.000 0.244 128 V CA 0.000 62.301 62.300 0.002 0.000 1.235 128 V CB 0.000 31.825 31.823 0.003 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556