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 3nw3_1_B DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.605 176.600 0.008 0.000 1.382 1 E CA 0.000 56.405 56.400 0.009 0.000 0.976 1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 2 D N -1.107 119.298 120.400 0.009 0.000 2.266 2 D HA 0.120 4.760 4.640 -0.001 0.000 0.304 2 D C -1.771 174.534 176.300 0.009 0.000 1.080 2 D CA 0.125 54.130 54.000 0.008 0.000 0.850 2 D CB -0.069 40.734 40.800 0.006 0.000 1.515 2 D HN 0.193 nan 8.370 nan 0.000 0.531 3 P HA 0.481 nan 4.420 nan 0.000 0.295 3 P C -2.459 174.853 177.300 0.021 0.000 1.397 3 P CA -0.851 62.257 63.100 0.014 0.000 0.903 3 P CB 1.609 33.317 31.700 0.014 0.000 1.028 4 P HA 0.451 nan 4.420 nan 0.000 0.281 4 P C -0.698 176.623 177.300 0.036 0.000 1.264 4 P CA -0.757 62.359 63.100 0.027 0.000 0.824 4 P CB 0.876 32.587 31.700 0.018 0.000 1.092 5 A N 0.879 123.730 122.820 0.052 0.000 2.524 5 A HA 0.267 4.587 4.320 -0.001 0.000 0.250 5 A C 0.941 178.554 177.584 0.047 0.000 1.078 5 A CA -0.488 51.594 52.037 0.075 0.000 0.761 5 A CB -1.008 18.054 19.000 0.103 0.000 1.012 5 A HN 0.747 nan 8.150 nan 0.000 0.500 6 c N 1.520 120.148 118.600 0.047 0.000 2.662 6 c HA 0.619 5.189 4.570 -0.001 0.000 0.420 6 c C 1.521 175.614 174.090 0.005 0.000 1.314 6 c CA -0.065 56.272 56.329 0.015 0.000 1.963 6 c CB -0.548 41.959 42.510 -0.005 0.000 2.686 6 c HN 2.444 nan 8.230 nan 0.000 0.609 7 G N 2.133 110.923 108.800 -0.016 0.000 2.147 7 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.244 7 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.244 7 G C 0.369 175.243 174.900 -0.043 0.000 1.005 7 G CA 0.453 45.533 45.100 -0.034 0.000 0.713 7 G HN 2.114 nan 8.290 nan 0.000 0.515 8 S N -1.395 114.286 115.700 -0.031 0.000 3.631 8 S HA -0.218 4.252 4.470 -0.001 0.000 0.366 8 S C 0.783 175.342 174.600 -0.069 0.000 0.993 8 S CA 1.056 59.232 58.200 -0.040 0.000 1.167 8 S CB -1.332 61.842 63.200 -0.042 0.000 0.909 8 S HN 1.011 nan 8.310 nan 0.000 0.478 9 I N 0.924 121.465 120.570 -0.048 0.000 2.634 9 I HA 0.104 4.274 4.170 -0.001 0.000 0.284 9 I C 0.832 176.912 176.117 -0.061 0.000 1.124 9 I CA -0.328 60.935 61.300 -0.061 0.000 1.417 9 I CB 0.682 38.698 38.000 0.027 0.000 1.396 9 I HN 0.047 nan 8.210 nan 0.000 0.571 10 V N 8.516 128.329 119.914 -0.168 0.000 2.427 10 V HA 0.135 4.255 4.120 -0.001 0.000 0.268 10 V C -1.982 174.201 176.094 0.147 0.000 1.046 10 V CA -1.434 60.809 62.300 -0.094 0.000 0.970 10 V CB 0.301 31.904 31.823 -0.367 0.000 1.001 10 V HN 0.601 nan 8.190 nan 0.000 0.476 11 P HA 0.191 nan 4.420 nan 0.000 0.269 11 P C 0.833 178.180 177.300 0.078 0.000 1.215 11 P CA -0.229 62.942 63.100 0.118 0.000 0.780 11 P CB 0.625 32.353 31.700 0.047 0.000 0.898 12 R N 1.481 121.959 120.500 -0.036 0.000 2.113 12 R HA -0.224 4.116 4.340 -0.001 0.000 0.244 12 R C 2.150 178.035 176.300 -0.691 0.000 1.142 12 R CA 1.815 57.632 56.100 -0.471 0.000 0.953 12 R CB -0.382 29.750 30.300 -0.281 0.000 0.860 12 R HN 0.479 nan 8.270 nan 0.000 0.438 13 R N 0.248 120.563 120.500 -0.308 0.000 2.096 13 R HA -0.157 4.183 4.340 -0.001 0.000 0.235 13 R C 2.273 178.486 176.300 -0.145 0.000 1.127 13 R CA 1.357 57.323 56.100 -0.224 0.000 0.968 13 R CB -0.198 30.033 30.300 -0.114 0.000 0.861 13 R HN 0.397 nan 8.270 nan 0.000 0.440 14 E N 0.586 120.757 120.200 -0.049 0.000 2.110 14 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 14 E C 1.235 177.936 176.600 0.168 0.000 0.988 14 E CA 1.043 57.481 56.400 0.063 0.000 0.804 14 E CB -0.018 29.745 29.700 0.105 0.000 0.745 14 E HN 0.550 nan 8.360 nan 0.000 0.458 15 W N 0.318 121.683 121.300 0.108 0.000 3.438 15 W HA 0.304 4.963 4.660 -0.001 0.000 0.322 15 W C -0.534 176.029 176.519 0.074 0.000 1.261 15 W CA -0.350 57.072 57.345 0.129 0.000 1.788 15 W CB -0.330 29.265 29.460 0.224 0.000 1.065 15 W HN -0.048 nan 8.180 nan 0.000 0.715 16 R N 0.471 120.947 120.500 -0.040 0.000 3.422 16 R HA -0.186 4.153 4.340 -0.001 0.000 0.267 16 R C 0.506 176.657 176.300 -0.249 0.000 1.074 16 R CA 0.702 56.738 56.100 -0.106 0.000 0.718 16 R CB -2.089 28.230 30.300 0.032 0.000 1.157 16 R HN 0.290 nan 8.270 nan 0.000 0.440 17 A N 0.912 123.285 122.820 -0.745 0.000 2.462 17 A HA 0.356 4.676 4.320 -0.001 0.000 0.243 17 A C 0.895 178.262 177.584 -0.362 0.000 1.076 17 A CA -0.221 51.284 52.037 -0.888 0.000 0.773 17 A CB 0.355 18.317 19.000 -1.730 0.000 1.010 17 A HN 0.319 nan 8.150 nan 0.000 0.493 18 L N 1.471 122.594 121.223 -0.165 0.000 2.467 18 L HA 0.349 4.689 4.340 -0.001 0.000 0.270 18 L C 1.185 178.006 176.870 -0.081 0.000 1.205 18 L CA -0.260 54.537 54.840 -0.071 0.000 0.828 18 L CB 0.429 42.492 42.059 0.006 0.000 1.101 18 L HN 0.843 nan 8.230 nan 0.000 0.479 19 A N 2.018 124.805 122.820 -0.055 0.000 2.425 19 A HA 0.300 4.620 4.320 -0.001 0.000 0.242 19 A C 0.222 177.801 177.584 -0.010 0.000 1.077 19 A CA -0.079 51.931 52.037 -0.044 0.000 0.781 19 A CB 0.562 19.543 19.000 -0.032 0.000 1.020 19 A HN 0.657 nan 8.150 nan 0.000 0.494 20 S N -0.519 115.178 115.700 -0.004 0.000 2.616 20 S HA 0.392 4.861 4.470 -0.001 0.000 0.277 20 S C 0.328 174.937 174.600 0.016 0.000 1.234 20 S CA -0.510 57.702 58.200 0.020 0.000 1.028 20 S CB 0.561 63.773 63.200 0.020 0.000 0.988 20 S HN 0.605 nan 8.310 nan 0.000 0.522 21 E N 1.446 121.661 120.200 0.025 0.000 2.562 21 E HA 0.164 4.514 4.350 -0.001 0.000 0.214 21 E C -0.014 176.594 176.600 0.012 0.000 0.979 21 E CA -0.026 56.385 56.400 0.018 0.000 1.002 21 E CB -0.083 29.631 29.700 0.023 0.000 1.048 21 E HN 0.571 nan 8.360 nan 0.000 0.488 22 c N 1.939 120.546 118.600 0.012 0.000 2.662 22 c HA 0.224 4.794 4.570 -0.001 0.000 0.420 22 c C 1.788 175.877 174.090 -0.001 0.000 1.314 22 c CA -0.300 56.029 56.329 -0.001 0.000 1.963 22 c CB 0.272 42.779 42.510 -0.006 0.000 2.686 22 c HN 0.342 nan 8.230 nan 0.000 0.609 23 R N 0.627 121.123 120.500 -0.006 0.000 2.507 23 R HA 0.126 4.466 4.340 -0.001 0.000 0.230 23 R C -0.027 176.271 176.300 -0.003 0.000 0.897 23 R CA -0.227 55.872 56.100 -0.002 0.000 1.006 23 R CB 0.078 30.377 30.300 -0.001 0.000 1.341 23 R HN 0.712 nan 8.270 nan 0.000 0.604 24 E N 3.182 123.375 120.200 -0.012 0.000 2.341 24 E HA 0.026 4.375 4.350 -0.001 0.000 0.256 24 E C -0.320 176.281 176.600 0.001 0.000 1.125 24 E CA 0.317 56.710 56.400 -0.012 0.000 0.939 24 E CB 0.468 30.150 29.700 -0.030 0.000 0.991 24 E HN 0.045 nan 8.360 nan 0.000 0.458 25 R N 2.661 123.169 120.500 0.013 0.000 2.528 25 R HA 0.442 4.781 4.340 -0.001 0.000 0.271 25 R C -0.084 176.238 176.300 0.037 0.000 1.056 25 R CA -0.570 55.548 56.100 0.030 0.000 1.117 25 R CB 0.748 31.069 30.300 0.035 0.000 1.085 25 R HN 0.329 nan 8.270 nan 0.000 0.530 26 L N 0.164 121.423 121.223 0.060 0.000 2.330 26 L HA 0.378 4.718 4.340 -0.001 0.000 0.271 26 L C 0.022 176.936 176.870 0.075 0.000 1.013 26 L CA -0.604 54.280 54.840 0.072 0.000 0.816 26 L CB 2.154 44.278 42.059 0.108 0.000 1.287 26 L HN 0.514 nan 8.230 nan 0.000 0.435 27 T N 1.883 116.476 114.554 0.065 0.000 2.781 27 T HA 0.322 4.671 4.350 -0.001 0.000 0.305 27 T C -0.122 174.617 174.700 0.066 0.000 1.001 27 T CA -0.655 61.480 62.100 0.058 0.000 0.950 27 T CB 0.113 69.004 68.868 0.039 0.000 0.955 27 T HN 0.455 nan 8.240 nan 0.000 0.471 28 R N 3.659 124.205 120.500 0.076 0.000 2.590 28 R HA 0.351 4.691 4.340 -0.001 0.000 0.274 28 R C -2.466 173.858 176.300 0.040 0.000 1.061 28 R CA -1.504 54.639 56.100 0.072 0.000 1.081 28 R CB -0.454 29.889 30.300 0.071 0.000 0.984 28 R HN 0.259 nan 8.270 nan 0.000 0.448 29 P HA 0.049 nan 4.420 nan 0.000 0.281 29 P C -0.496 176.836 177.300 0.054 0.000 1.286 29 P CA -0.282 62.839 63.100 0.034 0.000 0.772 29 P CB 1.062 32.773 31.700 0.018 0.000 0.862 30 V N 5.883 125.850 119.914 0.088 0.000 2.649 30 V HA 0.189 4.309 4.120 -0.001 0.000 0.292 30 V C 2.009 178.150 176.094 0.078 0.000 1.055 30 V CA -0.193 62.177 62.300 0.117 0.000 1.023 30 V CB 1.056 32.996 31.823 0.195 0.000 0.992 30 V HN 0.529 nan 8.190 nan 0.000 0.480 31 R N 2.006 122.513 120.500 0.011 0.000 2.112 31 R HA 0.133 4.473 4.340 -0.001 0.000 0.216 31 R C -0.399 175.747 176.300 -0.256 0.000 1.080 31 R CA 0.779 56.756 56.100 -0.205 0.000 0.996 31 R CB 0.156 30.166 30.300 -0.485 0.000 0.902 31 R HN 0.612 nan 8.270 nan 0.000 0.449 32 Y N -0.826 119.630 120.300 0.259 0.000 2.621 32 Y HA 0.490 5.040 4.550 -0.000 0.000 0.334 32 Y C -0.147 175.923 175.900 0.284 0.000 1.074 32 Y CA -1.167 57.115 58.100 0.303 0.000 1.149 32 Y CB 1.652 40.346 38.460 0.391 0.000 1.302 32 Y HN -0.394 nan 8.280 nan 0.000 0.501 33 V N 1.964 122.157 119.914 0.465 0.000 2.612 33 V HA 0.439 4.559 4.120 -0.001 0.000 0.301 33 V C -1.219 175.027 176.094 0.255 0.000 1.059 33 V CA -0.845 61.643 62.300 0.313 0.000 0.886 33 V CB 1.784 33.766 31.823 0.265 0.000 1.007 33 V HN 0.510 nan 8.190 nan 0.000 0.426 34 V N 5.433 125.454 119.914 0.179 0.000 2.459 34 V HA 0.522 4.642 4.120 -0.001 0.000 0.295 34 V C -0.209 175.926 176.094 0.069 0.000 1.029 34 V CA -0.714 61.651 62.300 0.108 0.000 0.874 34 V CB 2.033 33.925 31.823 0.114 0.000 0.985 34 V HN 0.578 nan 8.190 nan 0.000 0.438 35 V N 4.746 124.717 119.914 0.096 0.000 2.350 35 V HA 0.601 4.720 4.120 -0.001 0.000 0.276 35 V C 0.334 176.526 176.094 0.163 0.000 1.028 35 V CA -0.094 62.289 62.300 0.138 0.000 0.860 35 V CB 1.476 33.380 31.823 0.135 0.000 0.990 35 V HN 1.053 nan 8.190 nan 0.000 0.453 36 S N 3.761 119.569 115.700 0.181 0.000 2.677 36 S HA 0.768 5.238 4.470 -0.001 0.000 0.304 36 S C -0.795 174.018 174.600 0.355 0.000 1.108 36 S CA -0.783 57.585 58.200 0.280 0.000 0.944 36 S CB 2.204 65.553 63.200 0.248 0.000 1.127 36 S HN 0.908 nan 8.310 nan 0.000 0.511 37 H N -1.027 118.187 119.070 0.240 0.000 2.621 37 H HA 0.525 5.081 4.556 -0.001 0.000 0.360 37 H C 0.810 176.244 175.328 0.176 0.000 1.163 37 H CA -0.173 56.029 56.048 0.258 0.000 1.194 37 H CB 0.732 30.695 29.762 0.336 0.000 1.649 37 H HN 0.762 nan 8.280 nan 0.000 0.532 38 T N -1.620 112.928 114.554 -0.010 0.000 3.085 38 T HA 0.186 4.535 4.350 -0.001 0.000 0.263 38 T C 1.427 176.003 174.700 -0.207 0.000 1.127 38 T CA 0.880 62.958 62.100 -0.035 0.000 1.103 38 T CB -0.548 68.288 68.868 -0.053 0.000 0.921 38 T HN 1.243 nan 8.240 nan 0.000 0.510 39 A N 0.006 122.410 122.820 -0.693 0.000 3.153 39 A HA -0.018 4.302 4.320 -0.001 0.000 0.265 39 A C 1.095 178.494 177.584 -0.309 0.000 1.212 39 A CA 1.276 52.907 52.037 -0.676 0.000 1.018 39 A CB -2.264 16.531 19.000 -0.341 0.000 1.130 39 A HN 1.188 nan 8.150 nan 0.000 0.873 40 G N -1.034 107.620 108.800 -0.244 0.000 2.641 40 G HA2 0.566 4.526 3.960 -0.001 0.000 0.239 40 G HA3 0.566 4.526 3.960 -0.001 0.000 0.239 40 G C 0.185 174.988 174.900 -0.162 0.000 1.402 40 G CA 0.416 45.406 45.100 -0.183 0.000 1.046 40 G HN 0.835 nan 8.290 nan 0.000 0.565 41 S N -0.292 115.319 115.700 -0.149 0.000 2.580 41 S HA 0.402 4.872 4.470 -0.001 0.000 0.274 41 S C -0.094 174.440 174.600 -0.111 0.000 1.329 41 S CA -0.387 57.721 58.200 -0.152 0.000 1.036 41 S CB 0.575 63.667 63.200 -0.181 0.000 0.919 41 S HN 0.741 nan 8.310 nan 0.000 0.515 42 H N -1.373 117.621 119.070 -0.128 0.000 2.517 42 H HA 0.793 5.349 4.556 -0.001 0.000 0.346 42 H C -0.203 175.096 175.328 -0.047 0.000 1.222 42 H CA -1.188 54.814 56.048 -0.075 0.000 1.314 42 H CB 0.556 30.284 29.762 -0.056 0.000 1.609 42 H HN 0.704 nan 8.280 nan 0.000 0.571 43 c N 1.028 119.687 118.600 0.098 0.000 2.985 43 c HA 0.438 5.008 4.570 -0.001 0.000 0.314 43 c C -0.564 173.591 174.090 0.109 0.000 1.215 43 c CA -0.638 55.709 56.329 0.030 0.000 1.414 43 c CB 1.803 44.288 42.510 -0.042 0.000 1.842 43 c HN 1.071 nan 8.230 nan 0.000 0.477 44 D N 0.216 120.672 120.400 0.094 0.000 2.599 44 D HA 0.236 4.876 4.640 -0.001 0.000 0.249 44 D C 0.188 176.537 176.300 0.082 0.000 1.313 44 D CA 0.271 54.335 54.000 0.106 0.000 0.815 44 D CB 0.235 41.107 40.800 0.119 0.000 1.077 44 D HN 0.977 nan 8.370 nan 0.000 0.492 45 T N -3.951 110.645 114.554 0.070 0.000 2.903 45 T HA 0.499 4.848 4.350 -0.001 0.000 0.299 45 T C -2.443 172.311 174.700 0.090 0.000 1.093 45 T CA -1.786 60.355 62.100 0.070 0.000 1.002 45 T CB 2.630 71.528 68.868 0.050 0.000 1.127 45 T HN -0.426 nan 8.240 nan 0.000 0.488 46 P HA -0.007 nan 4.420 nan 0.000 0.218 46 P C 1.541 178.924 177.300 0.138 0.000 1.148 46 P CA 1.459 64.653 63.100 0.157 0.000 0.822 46 P CB -0.110 31.662 31.700 0.119 0.000 0.784 47 A N 0.055 122.927 122.820 0.086 0.000 1.841 47 A HA -0.172 4.148 4.320 -0.001 0.000 0.214 47 A C 2.373 179.982 177.584 0.041 0.000 1.195 47 A CA 2.345 54.422 52.037 0.067 0.000 0.611 47 A CB -1.611 17.417 19.000 0.046 0.000 0.835 47 A HN 0.303 nan 8.150 nan 0.000 0.443 48 S N -0.852 114.858 115.700 0.018 0.000 2.399 48 S HA -0.201 4.268 4.470 -0.001 0.000 0.231 48 S C 1.842 176.404 174.600 -0.064 0.000 1.022 48 S CA 1.443 59.631 58.200 -0.020 0.000 0.983 48 S CB -1.237 61.948 63.200 -0.024 0.000 0.803 48 S HN 0.552 nan 8.310 nan 0.000 0.480 49 c N 1.679 120.238 118.600 -0.067 0.000 2.464 49 c HA 0.402 4.971 4.570 -0.001 0.000 0.278 49 c C 3.181 177.043 174.090 -0.380 0.000 1.375 49 c CA 0.216 56.402 56.329 -0.239 0.000 1.761 49 c CB -1.570 40.819 42.510 -0.201 0.000 1.944 49 c HN 0.761 nan 8.230 nan 0.000 0.509 50 A N -0.132 122.635 122.820 -0.088 0.000 1.929 50 A HA -0.179 4.140 4.320 -0.001 0.000 0.216 50 A C 2.071 179.669 177.584 0.022 0.000 1.176 50 A CA 1.658 53.728 52.037 0.055 0.000 0.628 50 A CB -0.515 18.623 19.000 0.230 0.000 0.816 50 A HN 0.537 nan 8.150 nan 0.000 0.444 51 Q N -0.724 119.070 119.800 -0.010 0.000 2.079 51 Q HA -0.177 4.163 4.340 -0.001 0.000 0.200 51 Q C 2.172 178.130 176.000 -0.070 0.000 0.974 51 Q CA 2.009 57.810 55.803 -0.005 0.000 0.840 51 Q CB -0.306 28.425 28.738 -0.013 0.000 0.898 51 Q HN 0.570 nan 8.270 nan 0.000 0.430 52 Q N -0.322 119.385 119.800 -0.155 0.000 2.084 52 Q HA 0.004 4.343 4.340 -0.001 0.000 0.202 52 Q C 1.854 177.685 176.000 -0.282 0.000 0.978 52 Q CA 1.935 57.616 55.803 -0.203 0.000 0.844 52 Q CB -0.739 27.863 28.738 -0.227 0.000 0.898 52 Q HN 0.449 nan 8.270 nan 0.000 0.426 53 A N 0.035 122.579 122.820 -0.460 0.000 1.972 53 A HA -0.228 4.092 4.320 -0.001 0.000 0.219 53 A C 2.055 179.331 177.584 -0.513 0.000 1.169 53 A CA 1.640 53.230 52.037 -0.745 0.000 0.635 53 A CB -0.536 17.645 19.000 -1.364 0.000 0.810 53 A HN 0.503 nan 8.150 nan 0.000 0.446 54 Q N -0.693 119.057 119.800 -0.083 0.000 2.123 54 Q HA -0.168 4.172 4.340 -0.001 0.000 0.199 54 Q C 1.776 177.832 176.000 0.094 0.000 0.966 54 Q CA 1.387 57.339 55.803 0.249 0.000 0.845 54 Q CB -0.125 28.765 28.738 0.252 0.000 0.907 54 Q HN 0.673 nan 8.270 nan 0.000 0.439 55 N N -0.161 118.532 118.700 -0.012 0.000 2.039 55 N HA -0.148 4.592 4.740 -0.001 0.000 0.193 55 N C 1.782 177.271 175.510 -0.035 0.000 1.044 55 N CA 1.256 54.289 53.050 -0.028 0.000 0.847 55 N CB -0.538 37.903 38.487 -0.076 0.000 1.030 55 N HN 0.009 nan 8.380 nan 0.000 0.422 56 V N 1.283 121.131 119.914 -0.109 0.000 2.332 56 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 56 V C 2.487 178.462 176.094 -0.198 0.000 1.055 56 V CA 1.682 63.880 62.300 -0.169 0.000 1.038 56 V CB -0.592 31.111 31.823 -0.201 0.000 0.651 56 V HN 0.433 nan 8.190 nan 0.000 0.450 57 Q N -0.401 119.365 119.800 -0.056 0.000 2.050 57 Q HA -0.237 4.103 4.340 -0.001 0.000 0.202 57 Q C 2.506 178.563 176.000 0.095 0.000 0.980 57 Q CA 2.208 58.065 55.803 0.090 0.000 0.840 57 Q CB -0.290 28.652 28.738 0.339 0.000 0.898 57 Q HN 0.576 nan 8.270 nan 0.000 0.424 58 S N -0.599 115.160 115.700 0.099 0.000 2.359 58 S HA -0.239 4.231 4.470 -0.001 0.000 0.223 58 S C 1.765 176.405 174.600 0.067 0.000 1.039 58 S CA 1.571 59.820 58.200 0.082 0.000 1.042 58 S CB -0.664 62.584 63.200 0.080 0.000 0.915 58 S HN 0.635 nan 8.310 nan 0.000 0.439 59 Y N 1.670 121.936 120.300 -0.056 0.000 2.114 59 Y HA -0.205 4.345 4.550 -0.001 0.000 0.282 59 Y C 2.187 178.054 175.900 -0.054 0.000 1.165 59 Y CA 2.325 60.388 58.100 -0.063 0.000 1.148 59 Y CB -1.004 37.411 38.460 -0.075 0.000 0.972 59 Y HN 0.561 nan 8.280 nan 0.000 0.504 60 H N -2.195 116.682 119.070 -0.321 0.000 2.428 60 H HA -0.086 4.469 4.556 -0.001 0.000 0.296 60 H C 2.176 177.272 175.328 -0.388 0.000 1.062 60 H CA 1.069 56.771 56.048 -0.575 0.000 1.350 60 H CB 0.210 29.863 29.762 -0.182 0.000 1.403 60 H HN 0.255 nan 8.280 nan 0.000 0.533 61 V N 0.394 120.301 119.914 -0.013 0.000 2.374 61 V HA -0.098 4.022 4.120 -0.001 0.000 0.241 61 V C 2.245 178.310 176.094 -0.048 0.000 1.034 61 V CA 1.154 63.465 62.300 0.019 0.000 1.037 61 V CB -0.150 31.721 31.823 0.080 0.000 0.682 61 V HN 0.252 nan 8.190 nan 0.000 0.463 62 R N 0.372 120.842 120.500 -0.050 0.000 2.090 62 R HA -0.062 4.278 4.340 -0.001 0.000 0.228 62 R C 2.014 178.251 176.300 -0.104 0.000 1.110 62 R CA 1.495 57.565 56.100 -0.050 0.000 0.973 62 R CB -0.165 30.128 30.300 -0.012 0.000 0.869 62 R HN 0.518 nan 8.270 nan 0.000 0.440 63 N N 0.055 118.633 118.700 -0.204 0.000 2.436 63 N HA 0.018 4.758 4.740 -0.001 0.000 0.178 63 N C 1.454 176.734 175.510 -0.382 0.000 1.026 63 N CA 0.824 53.708 53.050 -0.277 0.000 0.880 63 N CB 0.249 38.535 38.487 -0.335 0.000 1.061 63 N HN 0.132 nan 8.380 nan 0.000 0.434 64 L N -0.312 120.559 121.223 -0.587 0.000 2.607 64 L HA 0.354 4.694 4.340 -0.001 0.000 0.228 64 L C 1.087 177.740 176.870 -0.362 0.000 1.123 64 L CA 0.079 54.526 54.840 -0.654 0.000 0.890 64 L CB -0.107 41.133 42.059 -1.365 0.000 1.103 64 L HN 0.135 nan 8.230 nan 0.000 0.468 65 G N -1.045 107.638 108.800 -0.195 0.000 2.166 65 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 65 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 65 G C -0.002 174.999 174.900 0.169 0.000 0.986 65 G CA -0.211 44.887 45.100 -0.004 0.000 0.683 65 G HN 0.191 nan 8.290 nan 0.000 0.527 66 W N -0.360 120.900 121.300 -0.068 0.000 2.123 66 W HA 0.424 5.084 4.660 -0.001 0.000 0.351 66 W C 2.021 178.526 176.519 -0.023 0.000 1.292 66 W CA -0.778 56.534 57.345 -0.056 0.000 1.263 66 W CB -0.381 29.035 29.460 -0.074 0.000 1.165 66 W HN 0.537 nan 8.180 nan 0.000 0.590 67 c N -1.243 117.471 118.600 0.189 0.000 2.472 67 c HA 0.054 4.624 4.570 -0.001 0.000 0.278 67 c C 0.388 174.548 174.090 0.117 0.000 1.447 67 c CA 0.678 57.069 56.329 0.103 0.000 1.773 67 c CB -1.168 41.365 42.510 0.039 0.000 1.793 67 c HN 0.603 nan 8.230 nan 0.000 0.544 68 D N -1.744 118.765 120.400 0.181 0.000 2.769 68 D HA 0.174 4.813 4.640 -0.001 0.000 0.309 68 D C -1.002 175.476 176.300 0.296 0.000 1.315 68 D CA -0.318 53.795 54.000 0.188 0.000 0.780 68 D CB 1.347 42.220 40.800 0.121 0.000 1.312 68 D HN 0.073 nan 8.370 nan 0.000 0.437 69 V N 1.457 121.549 119.914 0.298 0.000 2.788 69 V HA 0.413 4.533 4.120 -0.001 0.000 0.307 69 V C 1.699 178.007 176.094 0.356 0.000 1.069 69 V CA 1.448 63.964 62.300 0.359 0.000 1.173 69 V CB 0.844 32.827 31.823 0.268 0.000 0.925 69 V HN 0.697 nan 8.190 nan 0.000 0.492 70 G N 5.429 114.568 108.800 0.565 0.000 2.553 70 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.218 70 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.218 70 G C 0.335 175.144 174.900 -0.152 0.000 1.195 70 G CA 1.348 46.480 45.100 0.053 0.000 0.779 70 G HN 0.805 nan 8.290 nan 0.000 0.577 71 Y N 0.374 120.794 120.300 0.200 0.000 2.385 71 Y HA 0.201 4.751 4.550 -0.001 0.000 0.346 71 Y C 1.794 177.615 175.900 -0.132 0.000 1.270 71 Y CA -0.332 57.783 58.100 0.026 0.000 1.472 71 Y CB 0.353 38.799 38.460 -0.022 0.000 1.354 71 Y HN -0.035 nan 8.280 nan 0.000 0.611 72 N N 0.208 118.841 118.700 -0.111 0.000 2.251 72 N HA 0.012 4.751 4.740 -0.001 0.000 0.181 72 N C -0.779 174.080 175.510 -1.086 0.000 1.019 72 N CA 1.156 53.876 53.050 -0.550 0.000 0.862 72 N CB 0.106 38.337 38.487 -0.426 0.000 0.992 72 N HN 0.402 nan 8.380 nan 0.000 0.429 73 F N -0.223 119.656 119.950 -0.119 0.000 2.641 73 F HA 0.438 4.965 4.527 -0.000 0.000 0.308 73 F C -1.003 174.692 175.800 -0.176 0.000 1.105 73 F CA -0.925 56.980 58.000 -0.159 0.000 0.964 73 F CB 1.288 40.124 39.000 -0.274 0.000 1.294 73 F HN -0.324 nan 8.300 nan 0.000 0.442 74 L N 3.967 125.208 121.223 0.030 0.000 2.362 74 L HA 0.618 4.958 4.340 -0.001 0.000 0.271 74 L C -0.722 176.101 176.870 -0.079 0.000 1.002 74 L CA -0.557 54.199 54.840 -0.141 0.000 0.818 74 L CB 1.495 43.430 42.059 -0.207 0.000 1.298 74 L HN 0.299 nan 8.230 nan 0.000 0.420 75 I N 1.240 121.665 120.570 -0.241 0.000 2.525 75 I HA 0.692 4.862 4.170 -0.001 0.000 0.301 75 I C 0.662 176.750 176.117 -0.048 0.000 0.992 75 I CA -0.389 60.780 61.300 -0.219 0.000 1.162 75 I CB 1.484 39.067 38.000 -0.694 0.000 1.332 75 I HN 0.648 nan 8.210 nan 0.000 0.458 76 G N 2.986 111.847 108.800 0.102 0.000 2.511 76 G HA2 0.450 4.410 3.960 -0.001 0.000 0.318 76 G HA3 0.450 4.410 3.960 -0.001 0.000 0.318 76 G C 0.232 175.217 174.900 0.142 0.000 1.210 76 G CA -0.319 44.860 45.100 0.130 0.000 0.969 76 G HN 0.674 nan 8.290 nan 0.000 0.484 77 E N -0.121 120.172 120.200 0.154 0.000 2.427 77 E HA -0.092 4.258 4.350 -0.001 0.000 0.196 77 E C 1.266 177.939 176.600 0.121 0.000 1.028 77 E CA 0.885 57.376 56.400 0.152 0.000 0.864 77 E CB 0.291 30.101 29.700 0.183 0.000 0.813 77 E HN 0.657 nan 8.360 nan 0.000 0.514 78 D N -0.175 120.301 120.400 0.127 0.000 2.312 78 D HA -0.055 4.584 4.640 -0.001 0.000 0.211 78 D C 1.329 177.681 176.300 0.088 0.000 0.964 78 D CA 0.920 54.985 54.000 0.109 0.000 0.877 78 D CB -0.145 40.733 40.800 0.130 0.000 0.924 78 D HN 0.180 nan 8.370 nan 0.000 0.515 79 G N -0.429 108.426 108.800 0.092 0.000 2.134 79 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.209 79 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.209 79 G C -0.164 174.754 174.900 0.031 0.000 0.993 79 G CA 0.122 45.257 45.100 0.059 0.000 0.669 79 G HN 0.383 nan 8.290 nan 0.000 0.519 80 L N -0.105 121.147 121.223 0.050 0.000 2.330 80 L HA 0.809 5.148 4.340 -0.001 0.000 0.271 80 L C 0.455 177.282 176.870 -0.073 0.000 1.013 80 L CA -1.532 53.273 54.840 -0.057 0.000 0.816 80 L CB 2.008 43.978 42.059 -0.149 0.000 1.287 80 L HN -0.098 nan 8.230 nan 0.000 0.435 81 V N 1.008 120.809 119.914 -0.189 0.000 2.539 81 V HA 0.347 4.467 4.120 -0.001 0.000 0.292 81 V C -0.983 174.955 176.094 -0.261 0.000 1.045 81 V CA -0.439 61.784 62.300 -0.128 0.000 0.945 81 V CB 1.397 33.130 31.823 -0.150 0.000 0.993 81 V HN 0.409 nan 8.190 nan 0.000 0.464 82 Y N 1.624 121.918 120.300 -0.011 0.000 2.341 82 Y HA 0.357 4.907 4.550 -0.000 0.000 0.338 82 Y C 0.464 176.447 175.900 0.139 0.000 0.965 82 Y CA -0.542 57.558 58.100 -0.000 0.000 1.108 82 Y CB 1.452 39.748 38.460 -0.273 0.000 1.180 82 Y HN 0.622 nan 8.280 nan 0.000 0.458 83 E N 2.351 122.792 120.200 0.401 0.000 2.351 83 E HA 0.216 4.566 4.350 -0.001 0.000 0.266 83 E C 0.113 176.926 176.600 0.355 0.000 1.031 83 E CA 0.174 56.789 56.400 0.360 0.000 0.911 83 E CB 0.714 30.611 29.700 0.327 0.000 0.986 83 E HN 0.985 nan 8.360 nan 0.000 0.446 84 G N 4.107 112.900 108.800 -0.012 0.000 2.968 84 G HA2 0.014 3.973 3.960 -0.001 0.000 0.206 84 G HA3 0.014 3.973 3.960 -0.001 0.000 0.206 84 G C 0.811 175.687 174.900 -0.040 0.000 2.051 84 G CA -0.263 44.878 45.100 0.068 0.000 0.773 84 G HN 0.524 nan 8.290 nan 0.000 0.741 85 R N 0.449 120.837 120.500 -0.186 0.000 2.297 85 R HA 0.283 4.622 4.340 -0.001 0.000 0.197 85 R C 1.351 177.481 176.300 -0.284 0.000 0.943 85 R CA 0.545 56.553 56.100 -0.154 0.000 1.038 85 R CB 0.047 30.290 30.300 -0.096 0.000 0.957 85 R HN 0.697 nan 8.270 nan 0.000 0.484 86 G N 0.651 109.047 108.800 -0.673 0.000 2.598 86 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.244 86 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.244 86 G C 0.161 174.708 174.900 -0.589 0.000 1.302 86 G CA 0.076 44.702 45.100 -0.790 0.000 0.903 86 G HN 0.388 nan 8.290 nan 0.000 0.575 87 W N 0.383 121.748 121.300 0.109 0.000 2.481 87 W HA 0.087 4.747 4.660 -0.000 0.000 0.293 87 W C 2.763 179.333 176.519 0.084 0.000 1.201 87 W CA 0.858 58.306 57.345 0.170 0.000 1.328 87 W CB -0.235 29.343 29.460 0.196 0.000 1.112 87 W HN 0.482 nan 8.180 nan 0.000 0.546 88 N N 0.658 119.516 118.700 0.263 0.000 2.135 88 N HA -0.075 4.665 4.740 -0.001 0.000 0.186 88 N C 0.698 176.266 175.510 0.096 0.000 1.027 88 N CA 0.931 54.078 53.050 0.162 0.000 0.849 88 N CB -0.729 37.834 38.487 0.126 0.000 1.002 88 N HN -0.063 nan 8.380 nan 0.000 0.425 89 I N 2.278 122.877 120.570 0.049 0.000 2.556 89 I HA 0.023 4.193 4.170 -0.001 0.000 0.284 89 I C 1.053 177.181 176.117 0.017 0.000 1.114 89 I CA -0.520 60.792 61.300 0.019 0.000 1.418 89 I CB -0.051 37.944 38.000 -0.008 0.000 1.394 89 I HN 0.053 nan 8.210 nan 0.000 0.552 90 K N 4.593 125.001 120.400 0.013 0.000 2.451 90 K HA 0.266 4.585 4.320 -0.001 0.000 0.280 90 K C 0.182 176.767 176.600 -0.024 0.000 1.020 90 K CA -0.005 56.287 56.287 0.008 0.000 1.008 90 K CB 0.553 33.040 32.500 -0.022 0.000 0.917 90 K HN 0.901 nan 8.250 nan 0.000 0.478 91 G N 1.560 110.369 108.800 0.016 0.000 2.471 91 G HA2 0.594 4.553 3.960 -0.001 0.000 0.332 91 G HA3 0.594 4.553 3.960 -0.001 0.000 0.332 91 G C -1.271 173.515 174.900 -0.188 0.000 1.176 91 G CA -0.818 44.282 45.100 -0.001 0.000 0.949 91 G HN 0.689 nan 8.290 nan 0.000 0.488 92 A N 0.417 123.032 122.820 -0.342 0.000 2.690 92 A HA 0.600 4.920 4.320 -0.001 0.000 0.342 92 A C 0.286 177.577 177.584 -0.488 0.000 1.410 92 A CA -0.444 51.222 52.037 -0.618 0.000 0.958 92 A CB -0.308 17.985 19.000 -1.178 0.000 1.153 92 A HN 1.014 nan 8.150 nan 0.000 0.497 93 H N -1.153 117.770 119.070 -0.245 0.000 3.734 93 H HA 0.574 5.129 4.556 -0.001 0.000 0.253 93 H C 0.409 175.684 175.328 -0.088 0.000 1.072 93 H CA 0.559 56.514 56.048 -0.155 0.000 1.147 93 H CB 0.649 30.393 29.762 -0.031 0.000 1.495 93 H HN 0.555 nan 8.280 nan 0.000 0.588 94 A N 1.108 123.739 122.820 -0.315 0.000 3.045 94 A HA 0.676 4.996 4.320 -0.001 0.000 0.244 94 A C 0.857 178.467 177.584 0.045 0.000 0.917 94 A CA -0.005 52.017 52.037 -0.024 0.000 1.075 94 A CB -0.565 18.460 19.000 0.041 0.000 1.202 94 A HN 1.039 nan 8.150 nan 0.000 0.486 95 G N 0.509 109.304 108.800 -0.009 0.000 2.860 95 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.553 95 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.553 95 G C -1.579 173.309 174.900 -0.020 0.000 1.439 95 G CA -0.189 44.921 45.100 0.016 0.000 0.879 95 G HN 0.174 nan 8.290 nan 0.000 0.545 96 P HA 0.024 nan 4.420 nan 0.000 0.225 96 P C 1.867 179.139 177.300 -0.046 0.000 1.148 96 P CA 1.977 65.050 63.100 -0.045 0.000 0.779 96 P CB 0.095 31.773 31.700 -0.036 0.000 0.780 97 T N -1.879 112.667 114.554 -0.012 0.000 2.706 97 T HA -0.083 4.266 4.350 -0.001 0.000 0.255 97 T C 1.109 175.668 174.700 -0.235 0.000 1.048 97 T CA 1.186 63.198 62.100 -0.147 0.000 1.153 97 T CB -0.804 67.958 68.868 -0.176 0.000 0.865 97 T HN 0.145 nan 8.240 nan 0.000 0.414 98 W N 2.039 123.313 121.300 -0.044 0.000 2.770 98 W HA 0.225 4.885 4.660 -0.001 0.000 0.256 98 W C 2.045 178.534 176.519 -0.051 0.000 1.291 98 W CA -0.460 56.871 57.345 -0.023 0.000 1.396 98 W CB -0.676 28.781 29.460 -0.006 0.000 1.114 98 W HN 0.176 nan 8.180 nan 0.000 0.637 99 N N 0.690 119.393 118.700 0.005 0.000 2.149 99 N HA -0.132 4.608 4.740 -0.001 0.000 0.188 99 N C -1.096 174.406 175.510 -0.013 0.000 1.019 99 N CA 1.421 54.375 53.050 -0.161 0.000 0.857 99 N CB -1.730 36.602 38.487 -0.258 0.000 0.997 99 N HN 0.139 nan 8.380 nan 0.000 0.426 100 P HA 0.111 nan 4.420 nan 0.000 0.240 100 P C 1.234 178.579 177.300 0.075 0.000 1.190 100 P CA 0.570 63.682 63.100 0.021 0.000 0.781 100 P CB 0.058 31.747 31.700 -0.019 0.000 0.931 101 I N -4.898 115.743 120.570 0.119 0.000 4.139 101 I HA 0.283 4.452 4.170 -0.001 0.000 0.335 101 I C 0.388 176.713 176.117 0.348 0.000 1.327 101 I CA -0.175 61.241 61.300 0.195 0.000 1.112 101 I CB 0.225 38.318 38.000 0.156 0.000 1.058 101 I HN -0.185 nan 8.210 nan 0.000 0.396 102 S N 0.626 116.560 115.700 0.390 0.000 2.745 102 S HA 0.658 5.127 4.470 -0.001 0.000 0.306 102 S C -0.653 174.183 174.600 0.392 0.000 1.137 102 S CA -0.760 57.716 58.200 0.461 0.000 0.900 102 S CB 2.375 65.920 63.200 0.575 0.000 1.176 102 S HN 0.087 nan 8.310 nan 0.000 0.520 103 I N 1.490 122.248 120.570 0.314 0.000 2.362 103 I HA 0.422 4.592 4.170 -0.001 0.000 0.289 103 I C 0.545 176.626 176.117 -0.060 0.000 0.994 103 I CA -0.190 61.218 61.300 0.180 0.000 1.158 103 I CB 0.940 39.089 38.000 0.247 0.000 1.315 103 I HN 1.016 nan 8.210 nan 0.000 0.451 104 G N 7.889 116.367 108.800 -0.536 0.000 2.350 104 G HA2 0.566 4.525 3.960 -0.001 0.000 0.306 104 G HA3 0.566 4.525 3.960 -0.001 0.000 0.306 104 G C -0.326 174.434 174.900 -0.234 0.000 1.094 104 G CA -0.361 44.221 45.100 -0.865 0.000 0.953 104 G HN 0.621 nan 8.290 nan 0.000 0.420 105 I N 0.273 120.781 120.570 -0.103 0.000 2.378 105 I HA 0.726 4.896 4.170 -0.001 0.000 0.291 105 I C -0.297 175.726 176.117 -0.156 0.000 0.992 105 I CA -0.732 60.521 61.300 -0.078 0.000 1.154 105 I CB 2.419 40.395 38.000 -0.041 0.000 1.315 105 I HN 0.242 nan 8.210 nan 0.000 0.448 106 S N 5.962 121.454 115.700 -0.347 0.000 2.478 106 S HA 0.602 5.072 4.470 -0.001 0.000 0.312 106 S C -0.737 173.687 174.600 -0.295 0.000 1.094 106 S CA -0.512 57.441 58.200 -0.413 0.000 1.081 106 S CB 0.537 62.978 63.200 -1.264 0.000 1.007 106 S HN 0.478 nan 8.310 nan 0.000 0.475 107 F N 4.265 124.176 119.950 -0.065 0.000 2.472 107 F HA 0.301 4.828 4.527 -0.001 0.000 0.364 107 F C 1.078 176.977 175.800 0.166 0.000 1.090 107 F CA -0.272 57.747 58.000 0.032 0.000 1.188 107 F CB 0.649 39.624 39.000 -0.042 0.000 1.105 107 F HN 0.313 nan 8.300 nan 0.000 0.536 108 M N 4.330 124.056 119.600 0.210 0.000 2.429 108 M HA 0.370 4.850 4.480 -0.001 0.000 0.334 108 M C 0.483 176.919 176.300 0.226 0.000 1.560 108 M CA 0.254 55.625 55.300 0.118 0.000 1.291 108 M CB -0.442 32.125 32.600 -0.056 0.000 1.754 108 M HN 0.865 nan 8.290 nan 0.000 0.456 109 G N 2.530 111.357 108.800 0.046 0.000 2.351 109 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.353 109 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.353 109 G C -1.766 172.811 174.900 -0.537 0.000 1.358 109 G CA -1.011 43.945 45.100 -0.240 0.000 0.995 109 G HN 0.630 nan 8.290 nan 0.000 0.611 110 N N -0.377 117.995 118.700 -0.547 0.000 2.438 110 N HA 0.506 5.245 4.740 -0.001 0.000 0.282 110 N C -0.898 174.340 175.510 -0.453 0.000 1.037 110 N CA -0.349 52.543 53.050 -0.263 0.000 0.942 110 N CB 0.914 39.327 38.487 -0.124 0.000 1.136 110 N HN 0.463 nan 8.380 nan 0.000 0.481 111 Y N 3.226 123.720 120.300 0.323 0.000 2.669 111 Y HA 0.288 4.837 4.550 -0.000 0.000 0.302 111 Y C 1.341 177.216 175.900 -0.041 0.000 1.000 111 Y CA -0.470 57.656 58.100 0.044 0.000 1.222 111 Y CB 0.450 38.895 38.460 -0.025 0.000 1.209 111 Y HN 0.428 nan 8.280 nan 0.000 0.571 112 M N -0.308 119.329 119.600 0.061 0.000 2.193 112 M HA -0.031 4.449 4.480 -0.001 0.000 0.265 112 M C 0.364 176.671 176.300 0.013 0.000 1.071 112 M CA 1.623 56.928 55.300 0.008 0.000 1.140 112 M CB -0.382 32.226 32.600 0.013 0.000 1.369 112 M HN 0.409 nan 8.290 nan 0.000 0.423 113 N N -0.477 118.233 118.700 0.016 0.000 2.282 113 N HA 0.180 4.919 4.740 -0.001 0.000 0.240 113 N C -0.587 174.932 175.510 0.015 0.000 1.182 113 N CA -0.062 52.993 53.050 0.009 0.000 0.874 113 N CB 1.004 39.492 38.487 0.001 0.000 1.126 113 N HN 0.043 nan 8.380 nan 0.000 0.516 114 R N 0.922 121.450 120.500 0.047 0.000 2.628 114 R HA 0.463 4.803 4.340 -0.001 0.000 0.288 114 R C -1.073 175.302 176.300 0.124 0.000 0.980 114 R CA -0.853 55.291 56.100 0.074 0.000 0.891 114 R CB 2.394 32.732 30.300 0.062 0.000 1.188 114 R HN -0.071 nan 8.270 nan 0.000 0.450 115 V N 0.686 120.630 119.914 0.050 0.000 2.435 115 V HA 0.593 4.713 4.120 -0.001 0.000 0.290 115 V C -2.432 173.640 176.094 -0.036 0.000 1.030 115 V CA -2.211 60.075 62.300 -0.023 0.000 0.881 115 V CB 1.257 33.056 31.823 -0.040 0.000 0.983 115 V HN 0.583 nan 8.190 nan 0.000 0.445 116 P HA 0.451 nan 4.420 nan 0.000 0.276 116 P C -2.691 174.567 177.300 -0.070 0.000 1.252 116 P CA -1.330 61.663 63.100 -0.179 0.000 0.802 116 P CB -0.111 31.270 31.700 -0.532 0.000 1.035 117 P HA 0.092 nan 4.420 nan 0.000 0.269 117 P C -2.026 175.295 177.300 0.035 0.000 1.209 117 P CA -1.170 61.946 63.100 0.026 0.000 0.776 117 P CB -0.428 31.304 31.700 0.052 0.000 0.876 118 P HA -0.148 nan 4.420 nan 0.000 0.216 118 P C 1.477 178.805 177.300 0.046 0.000 1.153 118 P CA 1.491 64.613 63.100 0.036 0.000 0.848 118 P CB -0.146 31.567 31.700 0.021 0.000 0.787 119 R N 0.333 120.858 120.500 0.042 0.000 2.117 119 R HA -0.114 4.226 4.340 -0.001 0.000 0.243 119 R C 2.090 178.427 176.300 0.061 0.000 1.143 119 R CA 1.889 58.013 56.100 0.041 0.000 0.968 119 R CB -1.748 28.575 30.300 0.038 0.000 0.863 119 R HN 0.059 nan 8.270 nan 0.000 0.444 120 A N 1.642 124.516 122.820 0.090 0.000 2.015 120 A HA 0.050 4.369 4.320 -0.001 0.000 0.219 120 A C 2.268 179.980 177.584 0.213 0.000 1.163 120 A CA 0.864 52.982 52.037 0.136 0.000 0.646 120 A CB -0.289 18.818 19.000 0.177 0.000 0.806 120 A HN 0.296 nan 8.150 nan 0.000 0.448 121 L N -1.406 119.932 121.223 0.191 0.000 2.072 121 L HA -0.093 4.246 4.340 -0.001 0.000 0.205 121 L C 2.806 179.754 176.870 0.131 0.000 1.079 121 L CA 1.059 56.042 54.840 0.240 0.000 0.752 121 L CB -0.590 41.570 42.059 0.169 0.000 0.906 121 L HN 0.335 nan 8.230 nan 0.000 0.436 122 R N 0.309 120.842 120.500 0.055 0.000 2.081 122 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 122 R C 2.430 178.728 176.300 -0.004 0.000 1.131 122 R CA 1.397 57.495 56.100 -0.002 0.000 0.960 122 R CB -0.434 29.861 30.300 -0.008 0.000 0.856 122 R HN 0.340 nan 8.270 nan 0.000 0.436 123 A N 1.142 123.970 122.820 0.014 0.000 1.933 123 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 123 A C 2.341 179.910 177.584 -0.026 0.000 1.175 123 A CA 1.708 53.735 52.037 -0.016 0.000 0.628 123 A CB -0.518 18.471 19.000 -0.019 0.000 0.814 123 A HN 0.414 nan 8.150 nan 0.000 0.444 124 A N -0.368 122.473 122.820 0.034 0.000 1.877 124 A HA -0.191 4.129 4.320 -0.001 0.000 0.216 124 A C 2.157 179.780 177.584 0.066 0.000 1.186 124 A CA 1.594 53.679 52.037 0.080 0.000 0.620 124 A CB -0.555 18.651 19.000 0.343 0.000 0.822 124 A HN 0.606 nan 8.150 nan 0.000 0.443 125 Q N -0.276 119.519 119.800 -0.008 0.000 2.030 125 Q HA -0.242 4.098 4.340 -0.001 0.000 0.204 125 Q C 1.933 177.892 176.000 -0.068 0.000 0.986 125 Q CA 1.669 57.401 55.803 -0.118 0.000 0.843 125 Q CB -0.791 27.810 28.738 -0.228 0.000 0.904 125 Q HN 0.701 nan 8.270 nan 0.000 0.420 126 N N 1.248 119.911 118.700 -0.062 0.000 2.091 126 N HA -0.191 4.549 4.740 -0.001 0.000 0.193 126 N C 1.696 177.172 175.510 -0.057 0.000 1.021 126 N CA 1.028 54.044 53.050 -0.057 0.000 0.862 126 N CB -0.287 38.169 38.487 -0.052 0.000 1.018 126 N HN 0.212 nan 8.380 nan 0.000 0.429 127 L N 0.165 121.349 121.223 -0.066 0.000 2.056 127 L HA 0.023 4.362 4.340 -0.001 0.000 0.207 127 L C 1.957 178.829 176.870 0.002 0.000 1.078 127 L CA 1.425 56.215 54.840 -0.083 0.000 0.749 127 L CB -0.452 41.487 42.059 -0.201 0.000 0.901 127 L HN 0.251 nan 8.230 nan 0.000 0.433 128 L N -0.659 120.543 121.223 -0.036 0.000 2.093 128 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 128 L C 2.679 179.455 176.870 -0.158 0.000 1.085 128 L CA 0.951 55.704 54.840 -0.145 0.000 0.755 128 L CB -0.958 40.958 42.059 -0.237 0.000 0.904 128 L HN 0.371 nan 8.230 nan 0.000 0.435 129 A N -0.362 122.416 122.820 -0.070 0.000 1.898 129 A HA -0.261 4.058 4.320 -0.001 0.000 0.216 129 A C 2.455 179.983 177.584 -0.095 0.000 1.181 129 A CA 1.645 53.650 52.037 -0.054 0.000 0.620 129 A CB -1.164 17.805 19.000 -0.052 0.000 0.819 129 A HN 0.635 nan 8.150 nan 0.000 0.442 130 c N -0.353 118.188 118.600 -0.099 0.000 2.456 130 c HA 0.222 4.792 4.570 -0.001 0.000 0.279 130 c C 2.619 176.535 174.090 -0.290 0.000 1.427 130 c CA 0.644 56.897 56.329 -0.127 0.000 1.778 130 c CB -1.610 40.865 42.510 -0.058 0.000 1.842 130 c HN 0.530 nan 8.230 nan 0.000 0.531 131 G N 0.709 109.271 108.800 -0.397 0.000 2.403 131 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.216 131 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.216 131 G C 1.669 176.212 174.900 -0.596 0.000 1.154 131 G CA 1.197 45.724 45.100 -0.954 0.000 0.784 131 G HN 0.462 nan 8.290 nan 0.000 0.538 132 V N 1.569 121.307 119.914 -0.293 0.000 2.307 132 V HA -0.081 4.039 4.120 -0.001 0.000 0.245 132 V C 3.326 179.326 176.094 -0.157 0.000 1.045 132 V CA 1.857 64.069 62.300 -0.148 0.000 1.024 132 V CB -0.798 31.015 31.823 -0.017 0.000 0.651 132 V HN 0.437 nan 8.190 nan 0.000 0.449 133 A N -0.381 122.344 122.820 -0.159 0.000 1.948 133 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 133 A C 2.192 179.683 177.584 -0.155 0.000 1.177 133 A CA 1.749 53.708 52.037 -0.130 0.000 0.636 133 A CB -0.482 18.450 19.000 -0.114 0.000 0.815 133 A HN 0.444 nan 8.150 nan 0.000 0.449 134 L N -2.272 118.800 121.223 -0.252 0.000 2.240 134 L HA 0.060 4.399 4.340 -0.001 0.000 0.211 134 L C 1.965 178.712 176.870 -0.205 0.000 1.106 134 L CA 1.560 56.244 54.840 -0.261 0.000 0.793 134 L CB -0.805 40.982 42.059 -0.453 0.000 0.927 134 L HN 0.688 nan 8.230 nan 0.000 0.446 135 G N -1.469 107.209 108.800 -0.203 0.000 2.179 135 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.220 135 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.220 135 G C 1.090 175.918 174.900 -0.120 0.000 0.990 135 G CA 0.647 45.673 45.100 -0.123 0.000 0.646 135 G HN 0.426 nan 8.290 nan 0.000 0.517 136 A N -0.351 122.331 122.820 -0.231 0.000 1.874 136 A HA 0.609 4.929 4.320 -0.001 0.000 0.214 136 A C 1.232 178.776 177.584 -0.067 0.000 1.189 136 A CA 1.099 53.044 52.037 -0.153 0.000 0.615 136 A CB -0.023 18.768 19.000 -0.348 0.000 0.830 136 A HN 0.736 nan 8.150 nan 0.000 0.443 137 L N 1.653 122.774 121.223 -0.169 0.000 2.264 137 L HA 0.257 4.596 4.340 -0.001 0.000 0.289 137 L C 0.556 177.441 176.870 0.026 0.000 1.044 137 L CA -0.840 53.981 54.840 -0.032 0.000 0.807 137 L CB 1.093 43.080 42.059 -0.121 0.000 1.192 137 L HN 0.488 nan 8.230 nan 0.000 0.425 138 R N 1.973 122.520 120.500 0.079 0.000 2.585 138 R HA 0.040 4.379 4.340 -0.001 0.000 0.275 138 R C 0.797 177.175 176.300 0.130 0.000 1.018 138 R CA 0.096 56.238 56.100 0.071 0.000 1.072 138 R CB 0.311 30.639 30.300 0.048 0.000 0.953 138 R HN 0.706 nan 8.270 nan 0.000 0.419 139 S N 2.340 118.090 115.700 0.083 0.000 2.413 139 S HA -0.243 4.226 4.470 -0.001 0.000 0.237 139 S C 0.940 175.623 174.600 0.138 0.000 1.044 139 S CA 1.762 60.019 58.200 0.095 0.000 1.024 139 S CB -0.535 62.692 63.200 0.045 0.000 0.829 139 S HN 0.904 nan 8.310 nan 0.000 0.475 140 N N 1.017 119.784 118.700 0.111 0.000 2.376 140 N HA 0.063 4.802 4.740 -0.001 0.000 0.249 140 N C 0.045 175.605 175.510 0.083 0.000 1.140 140 N CA -0.509 52.588 53.050 0.079 0.000 0.870 140 N CB -0.735 37.758 38.487 0.011 0.000 1.124 140 N HN 0.610 nan 8.380 nan 0.000 0.505 141 Y N 1.135 121.537 120.300 0.168 0.000 2.960 141 Y HA 0.032 4.581 4.550 -0.001 0.000 0.345 141 Y C -0.217 175.817 175.900 0.222 0.000 1.277 141 Y CA -0.578 57.618 58.100 0.160 0.000 1.508 141 Y CB 0.241 38.796 38.460 0.159 0.000 1.317 141 Y HN 0.077 nan 8.280 nan 0.000 0.639 142 E N 2.082 122.545 120.200 0.438 0.000 2.288 142 E HA 0.673 5.023 4.350 -0.001 0.000 0.268 142 E C -1.509 175.399 176.600 0.513 0.000 0.885 142 E CA -1.285 55.333 56.400 0.364 0.000 0.767 142 E CB 2.721 32.548 29.700 0.212 0.000 1.220 142 E HN 0.496 nan 8.360 nan 0.000 0.427 143 V N 2.714 122.878 119.914 0.416 0.000 2.540 143 V HA 0.416 4.536 4.120 -0.001 0.000 0.302 143 V C -0.355 175.862 176.094 0.206 0.000 1.035 143 V CA -0.774 61.764 62.300 0.397 0.000 0.873 143 V CB 1.565 33.719 31.823 0.553 0.000 0.992 143 V HN 0.536 nan 8.190 nan 0.000 0.428 144 K N 2.246 122.756 120.400 0.182 0.000 2.444 144 K HA 0.676 4.996 4.320 -0.001 0.000 0.252 144 K C 0.042 176.721 176.600 0.132 0.000 0.993 144 K CA -0.564 55.774 56.287 0.086 0.000 0.847 144 K CB 2.584 34.992 32.500 -0.153 0.000 1.340 144 K HN 0.800 nan 8.250 nan 0.000 0.446 145 G N -0.798 108.113 108.800 0.185 0.000 2.477 145 G HA2 0.129 4.089 3.960 -0.001 0.000 0.304 145 G HA3 0.129 4.089 3.960 -0.001 0.000 0.304 145 G C 0.543 175.503 174.900 0.099 0.000 1.175 145 G CA -0.195 45.034 45.100 0.216 0.000 0.907 145 G HN 0.821 nan 8.290 nan 0.000 0.509 146 H N 0.228 119.286 119.070 -0.019 0.000 2.353 146 H HA -0.130 4.425 4.556 -0.001 0.000 0.300 146 H C 2.586 177.833 175.328 -0.134 0.000 1.090 146 H CA 1.447 57.465 56.048 -0.050 0.000 1.327 146 H CB 0.305 30.087 29.762 0.034 0.000 1.383 146 H HN 0.555 nan 8.280 nan 0.000 0.508 147 R N 0.202 120.602 120.500 -0.166 0.000 2.280 147 R HA -0.058 4.282 4.340 -0.001 0.000 0.207 147 R C 0.749 176.930 176.300 -0.199 0.000 1.043 147 R CA 1.370 57.297 56.100 -0.288 0.000 1.006 147 R CB 0.056 30.076 30.300 -0.467 0.000 0.885 147 R HN 0.259 nan 8.270 nan 0.000 0.467 148 D N 0.959 121.282 120.400 -0.129 0.000 2.348 148 D HA -0.054 4.586 4.640 -0.001 0.000 0.216 148 D C 1.376 177.563 176.300 -0.188 0.000 0.970 148 D CA 1.142 55.087 54.000 -0.091 0.000 0.889 148 D CB 0.817 41.593 40.800 -0.041 0.000 0.912 148 D HN 0.351 nan 8.370 nan 0.000 0.524 149 V N -3.441 116.329 119.914 -0.241 0.000 3.372 149 V HA 0.373 4.492 4.120 -0.001 0.000 0.304 149 V C -0.006 176.037 176.094 -0.086 0.000 1.530 149 V CA -0.468 61.654 62.300 -0.296 0.000 1.080 149 V CB 0.123 31.344 31.823 -1.004 0.000 0.929 149 V HN -0.142 nan 8.190 nan 0.000 0.455 150 Q N 1.150 120.909 119.800 -0.068 0.000 2.472 150 Q HA 0.476 4.816 4.340 -0.001 0.000 0.281 150 Q C -2.949 172.992 176.000 -0.098 0.000 0.997 150 Q CA -1.420 54.362 55.803 -0.036 0.000 0.828 150 Q CB 3.466 32.210 28.738 0.010 0.000 1.443 150 Q HN 0.143 nan 8.270 nan 0.000 0.390 151 P HA 0.019 nan 4.420 nan 0.000 0.231 151 P C -0.777 176.458 177.300 -0.107 0.000 1.756 151 P CA 0.430 63.487 63.100 -0.071 0.000 0.990 151 P CB -0.026 31.655 31.700 -0.031 0.000 1.973 152 T N 0.049 114.492 114.554 -0.186 0.000 2.887 152 T HA 0.418 4.767 4.350 -0.001 0.000 0.292 152 T C 0.835 175.402 174.700 -0.223 0.000 1.087 152 T CA -0.662 61.305 62.100 -0.222 0.000 1.009 152 T CB 1.322 69.935 68.868 -0.426 0.000 1.203 152 T HN -0.019 nan 8.240 nan 0.000 0.518 153 L N 1.399 122.523 121.223 -0.165 0.000 2.463 153 L HA 0.280 4.620 4.340 -0.001 0.000 0.219 153 L C 1.444 178.175 176.870 -0.230 0.000 1.088 153 L CA 0.076 54.813 54.840 -0.171 0.000 0.849 153 L CB 0.216 42.223 42.059 -0.087 0.000 1.012 153 L HN 0.677 nan 8.230 nan 0.000 0.468 154 S N 1.536 117.141 115.700 -0.158 0.000 2.558 154 S HA 0.057 4.526 4.470 -0.001 0.000 0.288 154 S C -1.566 172.944 174.600 -0.150 0.000 1.318 154 S CA -0.871 57.260 58.200 -0.115 0.000 1.056 154 S CB 0.638 64.056 63.200 0.364 0.000 0.853 154 S HN 0.041 nan 8.310 nan 0.000 0.505 155 P HA 0.296 nan 4.420 nan 0.000 0.262 155 P C 0.440 177.366 177.300 -0.624 0.000 1.304 155 P CA 0.353 63.294 63.100 -0.265 0.000 0.859 155 P CB -0.440 31.243 31.700 -0.028 0.000 1.310 156 G N 1.049 109.532 108.800 -0.527 0.000 2.770 156 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.686 156 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.686 156 G C -0.072 174.760 174.900 -0.113 0.000 1.180 156 G CA -0.498 44.413 45.100 -0.316 0.000 0.767 156 G HN -0.105 nan 8.290 nan 0.000 0.646 157 D N 0.965 121.328 120.400 -0.061 0.000 2.092 157 D HA -0.115 4.524 4.640 -0.001 0.000 0.193 157 D C 2.561 178.866 176.300 0.009 0.000 0.994 157 D CA 1.411 55.415 54.000 0.007 0.000 0.828 157 D CB 0.024 40.823 40.800 -0.002 0.000 0.963 157 D HN 0.386 nan 8.370 nan 0.000 0.450 158 R N 0.303 120.796 120.500 -0.013 0.000 2.081 158 R HA -0.057 4.283 4.340 -0.001 0.000 0.235 158 R C 2.253 178.497 176.300 -0.094 0.000 1.131 158 R CA 0.333 56.411 56.100 -0.037 0.000 0.960 158 R CB -1.318 28.972 30.300 -0.016 0.000 0.856 158 R HN 0.267 nan 8.270 nan 0.000 0.436 159 L N -0.119 121.038 121.223 -0.109 0.000 2.027 159 L HA -0.122 4.218 4.340 -0.001 0.000 0.206 159 L C 2.150 178.880 176.870 -0.234 0.000 1.074 159 L CA 1.664 56.350 54.840 -0.257 0.000 0.745 159 L CB -1.094 40.785 42.059 -0.300 0.000 0.898 159 L HN 0.149 nan 8.230 nan 0.000 0.433 160 Y N 1.522 121.663 120.300 -0.265 0.000 2.165 160 Y HA -0.287 4.263 4.550 -0.001 0.000 0.286 160 Y C 2.563 178.308 175.900 -0.259 0.000 1.155 160 Y CA 2.318 60.268 58.100 -0.250 0.000 1.164 160 Y CB -0.485 37.866 38.460 -0.181 0.000 0.978 160 Y HN 0.631 nan 8.280 nan 0.000 0.513 161 E N 0.536 120.588 120.200 -0.247 0.000 2.058 161 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 161 E C 2.044 178.439 176.600 -0.342 0.000 0.997 161 E CA 2.328 58.542 56.400 -0.310 0.000 0.801 161 E CB -1.125 28.484 29.700 -0.151 0.000 0.746 161 E HN 0.699 nan 8.360 nan 0.000 0.450 162 I N -0.796 119.603 120.570 -0.285 0.000 2.493 162 I HA -0.136 4.033 4.170 -0.001 0.000 0.254 162 I C 2.340 178.226 176.117 -0.384 0.000 1.160 162 I CA 0.633 61.793 61.300 -0.234 0.000 1.445 162 I CB -0.383 37.544 38.000 -0.122 0.000 1.086 162 I HN 0.011 nan 8.210 nan 0.000 0.433 163 I N 1.743 121.925 120.570 -0.648 0.000 2.614 163 I HA -0.183 3.986 4.170 -0.001 0.000 0.258 163 I C 2.492 177.947 176.117 -1.102 0.000 1.189 163 I CA 1.431 62.075 61.300 -1.093 0.000 1.462 163 I CB -0.785 36.702 38.000 -0.856 0.000 1.092 163 I HN 0.516 nan 8.210 nan 0.000 0.442 164 Q N -0.216 119.036 119.800 -0.912 0.000 2.269 164 Q HA -0.094 4.245 4.340 -0.001 0.000 0.201 164 Q C 2.015 177.728 176.000 -0.479 0.000 0.946 164 Q CA 1.731 56.933 55.803 -1.001 0.000 0.877 164 Q CB -0.303 28.024 28.738 -0.685 0.000 0.963 164 Q HN 0.591 nan 8.270 nan 0.000 0.472 165 T N -2.399 112.018 114.554 -0.229 0.000 3.051 165 T HA -0.102 4.247 4.350 -0.001 0.000 0.269 165 T C 0.446 175.259 174.700 0.188 0.000 1.127 165 T CA -0.139 61.962 62.100 0.002 0.000 1.107 165 T CB -0.179 68.715 68.868 0.044 0.000 0.898 165 T HN 0.083 nan 8.240 nan 0.000 0.517 166 W N 2.669 123.899 121.300 -0.118 0.000 2.124 166 W HA 0.400 5.060 4.660 -0.000 0.000 0.356 166 W C 2.022 178.590 176.519 0.081 0.000 1.302 166 W CA -0.580 56.770 57.345 0.008 0.000 1.293 166 W CB 0.343 29.841 29.460 0.062 0.000 1.199 166 W HN 0.279 nan 8.180 nan 0.000 0.606 167 S N 0.491 116.350 115.700 0.265 0.000 2.294 167 S HA -0.186 4.284 4.470 -0.001 0.000 0.203 167 S C 1.652 176.378 174.600 0.209 0.000 1.022 167 S CA 1.598 59.904 58.200 0.177 0.000 0.955 167 S CB -0.928 62.334 63.200 0.104 0.000 0.943 167 S HN 0.550 nan 8.310 nan 0.000 0.472 168 H N 0.424 119.552 119.070 0.097 0.000 2.472 168 H HA -0.016 4.539 4.556 -0.001 0.000 0.296 168 H C 0.447 175.882 175.328 0.177 0.000 1.120 168 H CA 1.448 57.495 56.048 -0.002 0.000 1.250 168 H CB -0.835 28.710 29.762 -0.363 0.000 1.366 168 H HN 0.589 nan 8.280 nan 0.000 0.524 169 Y N 1.202 121.681 120.300 0.298 0.000 2.805 169 Y HA 0.022 4.571 4.550 -0.001 0.000 0.337 169 Y C -0.059 175.916 175.900 0.125 0.000 1.252 169 Y CA -0.041 58.200 58.100 0.235 0.000 1.515 169 Y CB 0.280 38.867 38.460 0.212 0.000 1.305 169 Y HN -0.028 nan 8.280 nan 0.000 0.600 170 R N 4.658 124.864 120.500 -0.490 0.000 2.439 170 R HA 0.580 4.920 4.340 -0.001 0.000 0.310 170 R C -0.199 175.698 176.300 -0.672 0.000 0.955 170 R CA -0.141 55.746 56.100 -0.355 0.000 0.853 170 R CB 1.063 31.297 30.300 -0.111 0.000 1.171 170 R HN 0.880 nan 8.270 nan 0.000 0.449 171 A N 0.000 122.620 122.820 -0.334 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 171 A CA 0.000 51.953 52.037 -0.141 0.000 0.836 171 A CB 0.000 19.020 19.000 0.034 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486