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 3cxa_1_D 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 0.000 176.592 176.600 -0.014 0.000 1.382 1 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 2 D N 0.078 120.468 120.400 -0.015 0.000 2.530 2 D HA 0.245 4.885 4.640 -0.000 0.000 0.253 2 D C -2.114 174.173 176.300 -0.023 0.000 1.338 2 D CA -0.235 53.753 54.000 -0.019 0.000 0.806 2 D CB 0.963 41.751 40.800 -0.019 0.000 1.160 2 D HN 0.079 nan 8.370 nan 0.000 0.514 3 P HA 0.049 nan 4.420 nan 0.000 0.272 3 P C -1.811 175.471 177.300 -0.029 0.000 1.243 3 P CA -0.701 62.386 63.100 -0.023 0.000 0.803 3 P CB -0.014 31.676 31.700 -0.017 0.000 0.974 4 P HA -0.291 nan 4.420 nan 0.000 0.218 4 P C 0.410 177.688 177.300 -0.037 0.000 1.165 4 P CA 2.515 65.591 63.100 -0.041 0.000 0.922 4 P CB -0.555 31.127 31.700 -0.030 0.000 0.794 5 A N -3.704 119.101 122.820 -0.025 0.000 2.704 5 A HA -0.273 4.047 4.320 -0.000 0.000 0.299 5 A C 0.789 178.358 177.584 -0.025 0.000 1.507 5 A CA 0.744 52.768 52.037 -0.022 0.000 0.776 5 A CB -2.452 16.534 19.000 -0.024 0.000 1.027 5 A HN 0.369 nan 8.150 nan 0.000 0.475 6 c N -1.097 117.491 118.600 -0.019 0.000 2.553 6 c HA 0.583 5.153 4.570 -0.000 0.000 0.345 6 c C 2.021 176.105 174.090 -0.009 0.000 1.369 6 c CA 0.243 56.564 56.329 -0.014 0.000 2.447 6 c CB 0.316 42.833 42.510 0.012 0.000 2.358 6 c HN 1.119 nan 8.230 nan 0.000 0.676 7 G N 0.521 109.314 108.800 -0.011 0.000 2.486 7 G HA2 0.364 4.324 3.960 -0.000 0.000 0.272 7 G HA3 0.364 4.324 3.960 -0.000 0.000 0.272 7 G C -0.636 174.257 174.900 -0.013 0.000 1.426 7 G CA -0.047 45.039 45.100 -0.024 0.000 1.058 7 G HN 0.722 nan 8.290 nan 0.000 0.531 8 S N -0.314 115.367 115.700 -0.031 0.000 2.594 8 S HA 0.436 4.906 4.470 -0.000 0.000 0.322 8 S C -0.671 173.899 174.600 -0.049 0.000 1.085 8 S CA -0.232 57.951 58.200 -0.029 0.000 1.116 8 S CB 0.726 63.904 63.200 -0.036 0.000 0.979 8 S HN 0.339 nan 8.310 nan 0.000 0.465 9 I N 3.118 123.681 120.570 -0.010 0.000 2.359 9 I HA 0.276 4.446 4.170 -0.000 0.000 0.294 9 I C 0.006 176.114 176.117 -0.015 0.000 0.987 9 I CA -0.505 60.794 61.300 -0.001 0.000 1.225 9 I CB 1.476 39.551 38.000 0.124 0.000 1.366 9 I HN 0.244 nan 8.210 nan 0.000 0.466 10 V N 9.254 129.101 119.914 -0.112 0.000 2.470 10 V HA 0.181 4.301 4.120 -0.000 0.000 0.276 10 V C -1.960 174.218 176.094 0.139 0.000 1.040 10 V CA -1.215 61.044 62.300 -0.069 0.000 1.008 10 V CB 0.250 31.872 31.823 -0.334 0.000 0.990 10 V HN 0.620 nan 8.190 nan 0.000 0.477 11 P HA 0.285 nan 4.420 nan 0.000 0.274 11 P C 0.672 178.043 177.300 0.118 0.000 1.246 11 P CA -0.454 62.723 63.100 0.128 0.000 0.795 11 P CB 0.767 32.498 31.700 0.051 0.000 1.006 12 R N 0.793 121.263 120.500 -0.050 0.000 2.094 12 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 12 R C 2.229 178.142 176.300 -0.645 0.000 1.137 12 R CA 1.728 57.496 56.100 -0.554 0.000 0.943 12 R CB -0.495 29.569 30.300 -0.393 0.000 0.850 12 R HN 0.443 nan 8.270 nan 0.000 0.433 13 R N 0.572 120.895 120.500 -0.295 0.000 2.113 13 R HA -0.224 4.116 4.340 -0.000 0.000 0.244 13 R C 2.295 178.508 176.300 -0.144 0.000 1.142 13 R CA 1.867 57.845 56.100 -0.204 0.000 0.953 13 R CB -0.345 29.894 30.300 -0.102 0.000 0.860 13 R HN 0.375 nan 8.270 nan 0.000 0.438 14 E N 0.119 120.289 120.200 -0.050 0.000 2.160 14 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 14 E C 1.066 177.771 176.600 0.176 0.000 0.991 14 E CA 1.321 57.763 56.400 0.070 0.000 0.810 14 E CB 0.035 29.810 29.700 0.124 0.000 0.742 14 E HN 0.594 nan 8.360 nan 0.000 0.466 15 W N -0.499 120.855 121.300 0.089 0.000 3.102 15 W HA 0.397 5.057 4.660 0.000 0.000 0.401 15 W C -0.590 175.962 176.519 0.055 0.000 1.070 15 W CA -0.662 56.744 57.345 0.101 0.000 1.921 15 W CB -0.325 29.242 29.460 0.178 0.000 1.118 15 W HN -0.133 nan 8.180 nan 0.000 0.647 16 R N 1.303 121.693 120.500 -0.183 0.000 3.251 16 R HA -0.168 4.172 4.340 -0.000 0.000 0.249 16 R C 0.581 176.672 176.300 -0.349 0.000 0.949 16 R CA 0.713 56.679 56.100 -0.224 0.000 0.645 16 R CB -1.720 28.549 30.300 -0.053 0.000 1.065 16 R HN 0.307 nan 8.270 nan 0.000 0.452 17 A N 0.822 123.145 122.820 -0.828 0.000 2.425 17 A HA 0.348 4.668 4.320 -0.000 0.000 0.242 17 A C 0.846 178.231 177.584 -0.331 0.000 1.077 17 A CA -0.238 51.319 52.037 -0.799 0.000 0.781 17 A CB 0.401 18.607 19.000 -1.325 0.000 1.020 17 A HN 0.367 nan 8.150 nan 0.000 0.494 18 L N 0.845 121.976 121.223 -0.154 0.000 2.464 18 L HA 0.385 4.725 4.340 -0.000 0.000 0.264 18 L C 1.178 177.996 176.870 -0.086 0.000 1.199 18 L CA -0.286 54.507 54.840 -0.078 0.000 0.818 18 L CB 0.534 42.587 42.059 -0.010 0.000 1.102 18 L HN 0.830 nan 8.230 nan 0.000 0.473 19 A N 1.713 124.497 122.820 -0.060 0.000 2.520 19 A HA 0.158 4.478 4.320 -0.000 0.000 0.245 19 A C 0.327 177.896 177.584 -0.025 0.000 1.072 19 A CA 0.039 52.045 52.037 -0.051 0.000 0.761 19 A CB 0.224 19.203 19.000 -0.036 0.000 1.004 19 A HN 0.618 nan 8.150 nan 0.000 0.499 20 S N 0.945 116.630 115.700 -0.026 0.000 2.549 20 S HA 0.155 4.625 4.470 -0.000 0.000 0.279 20 S C 0.782 175.383 174.600 0.001 0.000 1.321 20 S CA -0.294 57.904 58.200 -0.004 0.000 1.054 20 S CB 0.251 63.446 63.200 -0.008 0.000 0.899 20 S HN 0.682 nan 8.310 nan 0.000 0.497 21 E N 2.175 122.384 120.200 0.014 0.000 2.498 21 E HA 0.095 4.445 4.350 -0.000 0.000 0.203 21 E C 0.073 176.676 176.600 0.006 0.000 1.013 21 E CA -0.052 56.355 56.400 0.012 0.000 0.927 21 E CB 0.332 30.046 29.700 0.022 0.000 1.012 21 E HN 0.646 nan 8.360 nan 0.000 0.482 22 c N 0.889 119.490 118.600 0.003 0.000 2.676 22 c HA 0.217 4.787 4.570 -0.000 0.000 0.416 22 c C 1.704 175.789 174.090 -0.008 0.000 1.299 22 c CA -0.109 56.214 56.329 -0.009 0.000 2.048 22 c CB 0.280 42.781 42.510 -0.015 0.000 2.713 22 c HN 0.389 nan 8.230 nan 0.000 0.624 23 R N -0.564 119.928 120.500 -0.012 0.000 2.507 23 R HA 0.100 4.440 4.340 -0.000 0.000 0.230 23 R C 0.298 176.594 176.300 -0.006 0.000 0.897 23 R CA -0.128 55.968 56.100 -0.007 0.000 1.006 23 R CB 0.229 30.524 30.300 -0.007 0.000 1.341 23 R HN 0.758 nan 8.270 nan 0.000 0.604 24 E N 1.465 121.656 120.200 -0.015 0.000 2.413 24 E HA 0.018 4.368 4.350 -0.000 0.000 0.263 24 E C -0.503 176.100 176.600 0.004 0.000 1.015 24 E CA 0.399 56.792 56.400 -0.012 0.000 0.916 24 E CB 0.912 30.595 29.700 -0.029 0.000 0.947 24 E HN -0.112 nan 8.360 nan 0.000 0.440 25 R N 2.344 122.852 120.500 0.013 0.000 2.562 25 R HA 0.366 4.706 4.340 -0.000 0.000 0.298 25 R C -1.039 175.287 176.300 0.043 0.000 0.961 25 R CA -0.465 55.653 56.100 0.030 0.000 0.881 25 R CB 0.799 31.116 30.300 0.028 0.000 1.159 25 R HN 0.397 nan 8.270 nan 0.000 0.450 26 L N 2.010 123.273 121.223 0.067 0.000 2.399 26 L HA 0.458 4.798 4.340 -0.000 0.000 0.266 26 L C 0.111 177.029 176.870 0.079 0.000 1.114 26 L CA -0.520 54.373 54.840 0.087 0.000 0.804 26 L CB 1.742 43.879 42.059 0.130 0.000 1.146 26 L HN 0.757 nan 8.230 nan 0.000 0.451 27 T N -0.502 114.098 114.554 0.076 0.000 2.853 27 T HA 0.355 4.705 4.350 -0.000 0.000 0.317 27 T C -0.043 174.697 174.700 0.066 0.000 1.059 27 T CA -1.019 61.117 62.100 0.061 0.000 0.954 27 T CB 0.394 69.290 68.868 0.046 0.000 0.994 27 T HN 0.600 nan 8.240 nan 0.000 0.479 28 R N 2.896 123.432 120.500 0.059 0.000 2.641 28 R HA 0.418 4.758 4.340 -0.000 0.000 0.269 28 R C -2.277 174.037 176.300 0.023 0.000 1.074 28 R CA -1.312 54.814 56.100 0.044 0.000 1.133 28 R CB -0.441 29.873 30.300 0.023 0.000 1.029 28 R HN 0.377 nan 8.270 nan 0.000 0.488 29 P HA 0.126 nan 4.420 nan 0.000 0.279 29 P C -0.476 176.852 177.300 0.046 0.000 1.239 29 P CA -0.532 62.572 63.100 0.008 0.000 0.789 29 P CB 1.278 32.972 31.700 -0.011 0.000 0.933 30 V N 4.054 124.008 119.914 0.068 0.000 2.732 30 V HA 0.232 4.352 4.120 -0.000 0.000 0.297 30 V C 2.045 178.202 176.094 0.104 0.000 1.060 30 V CA -0.212 62.164 62.300 0.126 0.000 1.038 30 V CB 1.096 33.034 31.823 0.192 0.000 1.003 30 V HN 0.673 nan 8.190 nan 0.000 0.481 31 R N 1.716 122.279 120.500 0.105 0.000 2.175 31 R HA 0.161 4.501 4.340 -0.000 0.000 0.202 31 R C -0.274 175.928 176.300 -0.163 0.000 1.018 31 R CA 0.299 56.352 56.100 -0.078 0.000 1.029 31 R CB 0.285 30.416 30.300 -0.282 0.000 0.959 31 R HN 0.687 nan 8.270 nan 0.000 0.480 32 Y N -0.626 119.853 120.300 0.299 0.000 2.528 32 Y HA 0.522 5.072 4.550 -0.000 0.000 0.335 32 Y C -0.496 175.589 175.900 0.308 0.000 1.093 32 Y CA -1.038 57.268 58.100 0.345 0.000 1.134 32 Y CB 2.174 40.903 38.460 0.448 0.000 1.253 32 Y HN -0.355 nan 8.280 nan 0.000 0.478 33 V N 2.419 122.607 119.914 0.457 0.000 2.623 33 V HA 0.394 4.514 4.120 -0.000 0.000 0.304 33 V C -1.129 175.138 176.094 0.288 0.000 1.054 33 V CA -0.923 61.573 62.300 0.328 0.000 0.882 33 V CB 1.820 33.820 31.823 0.296 0.000 1.002 33 V HN 0.512 nan 8.190 nan 0.000 0.424 34 V N 5.373 125.412 119.914 0.208 0.000 2.334 34 V HA 0.380 4.500 4.120 -0.000 0.000 0.281 34 V C 0.036 176.199 176.094 0.115 0.000 1.016 34 V CA -0.651 61.740 62.300 0.152 0.000 0.832 34 V CB 1.667 33.600 31.823 0.185 0.000 0.999 34 V HN 0.614 nan 8.190 nan 0.000 0.439 35 V N 5.297 125.303 119.914 0.152 0.000 2.488 35 V HA 0.419 4.539 4.120 -0.000 0.000 0.277 35 V C 0.531 176.704 176.094 0.133 0.000 1.046 35 V CA 0.351 62.743 62.300 0.153 0.000 0.986 35 V CB 1.174 33.068 31.823 0.118 0.000 0.989 35 V HN 1.018 nan 8.190 nan 0.000 0.475 36 S N 3.281 119.061 115.700 0.134 0.000 2.823 36 S HA 0.780 5.250 4.470 -0.000 0.000 0.316 36 S C -0.713 174.058 174.600 0.284 0.000 1.116 36 S CA -0.797 57.511 58.200 0.181 0.000 0.911 36 S CB 1.802 65.058 63.200 0.094 0.000 1.276 36 S HN 1.032 nan 8.310 nan 0.000 0.565 37 H N -2.286 116.886 119.070 0.170 0.000 3.087 37 H HA 0.425 4.981 4.556 -0.000 0.000 0.348 37 H C 0.337 175.776 175.328 0.186 0.000 1.092 37 H CA -0.505 55.663 56.048 0.200 0.000 1.285 37 H CB 0.716 30.656 29.762 0.298 0.000 1.875 37 H HN 0.519 nan 8.280 nan 0.000 0.512 38 T N 0.924 115.484 114.554 0.010 0.000 2.977 38 T HA 0.005 4.355 4.350 -0.000 0.000 0.271 38 T C 1.719 176.323 174.700 -0.159 0.000 1.105 38 T CA 0.685 62.792 62.100 0.012 0.000 1.116 38 T CB -0.424 68.457 68.868 0.020 0.000 0.878 38 T HN 1.534 nan 8.240 nan 0.000 0.509 39 A N 0.121 122.628 122.820 -0.522 0.000 2.861 39 A HA -0.007 4.313 4.320 -0.000 0.000 0.261 39 A C 1.056 178.506 177.584 -0.223 0.000 1.351 39 A CA 1.310 53.017 52.037 -0.551 0.000 0.904 39 A CB -2.148 16.596 19.000 -0.427 0.000 1.076 39 A HN 1.156 nan 8.150 nan 0.000 0.729 40 G N -0.834 107.868 108.800 -0.162 0.000 3.019 40 G HA2 0.674 4.634 3.960 -0.000 0.000 0.152 40 G HA3 0.674 4.634 3.960 -0.000 0.000 0.152 40 G C 0.304 175.141 174.900 -0.105 0.000 1.320 40 G CA 0.538 45.566 45.100 -0.119 0.000 1.013 40 G HN 1.685 nan 8.290 nan 0.000 0.593 41 S N -0.105 115.531 115.700 -0.107 0.000 2.585 41 S HA 0.456 4.926 4.470 -0.000 0.000 0.277 41 S C 0.229 174.755 174.600 -0.125 0.000 1.241 41 S CA -0.662 57.457 58.200 -0.135 0.000 1.041 41 S CB 0.926 64.016 63.200 -0.182 0.000 0.987 41 S HN 0.884 nan 8.310 nan 0.000 0.512 42 H N -0.626 118.382 119.070 -0.103 0.000 2.437 42 H HA 0.716 5.272 4.556 -0.000 0.000 0.338 42 H C 0.145 175.446 175.328 -0.045 0.000 1.495 42 H CA -0.810 55.198 56.048 -0.066 0.000 1.453 42 H CB 0.269 29.998 29.762 -0.055 0.000 1.707 42 H HN 1.023 nan 8.280 nan 0.000 0.655 43 c N -0.623 118.023 118.600 0.078 0.000 3.170 43 c HA 0.344 4.914 4.570 -0.000 0.000 0.319 43 c C -0.495 173.652 174.090 0.095 0.000 1.260 43 c CA -0.524 55.810 56.329 0.009 0.000 1.374 43 c CB 1.466 43.938 42.510 -0.062 0.000 1.739 43 c HN 0.955 nan 8.230 nan 0.000 0.479 44 D N -0.002 120.441 120.400 0.072 0.000 2.540 44 D HA 0.303 4.943 4.640 -0.000 0.000 0.229 44 D C 0.296 176.635 176.300 0.065 0.000 1.250 44 D CA 0.308 54.359 54.000 0.086 0.000 0.817 44 D CB 0.345 41.203 40.800 0.096 0.000 1.060 44 D HN 1.036 nan 8.370 nan 0.000 0.508 45 T N -3.866 110.720 114.554 0.054 0.000 2.916 45 T HA 0.481 4.831 4.350 -0.000 0.000 0.305 45 T C -2.531 172.217 174.700 0.080 0.000 1.119 45 T CA -1.901 60.234 62.100 0.058 0.000 1.008 45 T CB 2.631 71.523 68.868 0.040 0.000 1.129 45 T HN -0.415 nan 8.240 nan 0.000 0.480 46 P HA 0.064 nan 4.420 nan 0.000 0.225 46 P C 1.379 178.767 177.300 0.147 0.000 1.148 46 P CA 0.968 64.173 63.100 0.175 0.000 0.779 46 P CB -0.068 31.710 31.700 0.131 0.000 0.780 47 A N -0.071 122.800 122.820 0.084 0.000 1.874 47 A HA -0.102 4.217 4.320 -0.000 0.000 0.214 47 A C 2.334 179.932 177.584 0.024 0.000 1.189 47 A CA 1.867 53.940 52.037 0.059 0.000 0.615 47 A CB -1.316 17.710 19.000 0.043 0.000 0.830 47 A HN 0.309 nan 8.150 nan 0.000 0.443 48 S N -1.273 114.427 115.700 0.000 0.000 2.414 48 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 48 S C 1.852 176.392 174.600 -0.099 0.000 1.022 48 S CA 1.171 59.347 58.200 -0.040 0.000 0.958 48 S CB -1.035 62.140 63.200 -0.041 0.000 0.797 48 S HN 0.506 nan 8.310 nan 0.000 0.493 49 c N 1.953 120.477 118.600 -0.127 0.000 2.450 49 c HA 0.347 4.917 4.570 -0.000 0.000 0.279 49 c C 3.218 176.970 174.090 -0.563 0.000 1.335 49 c CA 0.437 56.563 56.329 -0.339 0.000 1.749 49 c CB -1.566 40.741 42.510 -0.339 0.000 1.963 49 c HN 0.765 nan 8.230 nan 0.000 0.501 50 A N -0.538 122.116 122.820 -0.277 0.000 1.969 50 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 50 A C 2.196 179.745 177.584 -0.059 0.000 1.169 50 A CA 1.219 53.190 52.037 -0.109 0.000 0.635 50 A CB -0.490 18.621 19.000 0.184 0.000 0.810 50 A HN 0.690 nan 8.150 nan 0.000 0.445 51 Q N -1.080 118.682 119.800 -0.064 0.000 2.049 51 Q HA -0.165 4.175 4.340 -0.000 0.000 0.198 51 Q C 2.305 178.258 176.000 -0.079 0.000 0.971 51 Q CA 1.202 56.988 55.803 -0.029 0.000 0.833 51 Q CB -0.204 28.517 28.738 -0.028 0.000 0.896 51 Q HN 0.596 nan 8.270 nan 0.000 0.434 52 Q N 0.133 119.837 119.800 -0.160 0.000 2.077 52 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 52 Q C 1.983 177.853 176.000 -0.217 0.000 0.989 52 Q CA 1.633 57.329 55.803 -0.178 0.000 0.853 52 Q CB -0.384 28.223 28.738 -0.219 0.000 0.907 52 Q HN 0.377 nan 8.270 nan 0.000 0.418 53 A N 1.104 123.692 122.820 -0.386 0.000 1.948 53 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 53 A C 1.998 179.450 177.584 -0.221 0.000 1.177 53 A CA 2.035 53.734 52.037 -0.564 0.000 0.636 53 A CB -0.552 17.740 19.000 -1.180 0.000 0.815 53 A HN 0.585 nan 8.150 nan 0.000 0.449 54 Q N -0.490 119.333 119.800 0.038 0.000 2.123 54 Q HA -0.124 4.216 4.340 -0.000 0.000 0.199 54 Q C 1.678 177.746 176.000 0.114 0.000 0.966 54 Q CA 1.112 57.045 55.803 0.216 0.000 0.845 54 Q CB -0.367 28.508 28.738 0.228 0.000 0.907 54 Q HN 0.625 nan 8.270 nan 0.000 0.439 55 N N 1.324 120.050 118.700 0.044 0.000 2.025 55 N HA -0.140 4.600 4.740 -0.000 0.000 0.194 55 N C 2.057 177.623 175.510 0.094 0.000 1.044 55 N CA 1.444 54.523 53.050 0.048 0.000 0.851 55 N CB -0.844 37.640 38.487 -0.005 0.000 1.036 55 N HN 0.038 nan 8.380 nan 0.000 0.422 56 V N 1.676 121.616 119.914 0.043 0.000 2.278 56 V HA -0.277 3.843 4.120 -0.000 0.000 0.251 56 V C 2.613 178.710 176.094 0.004 0.000 1.062 56 V CA 1.893 64.225 62.300 0.054 0.000 1.038 56 V CB -0.679 31.119 31.823 -0.042 0.000 0.646 56 V HN 0.427 nan 8.190 nan 0.000 0.447 57 Q N 0.162 119.982 119.800 0.033 0.000 2.046 57 Q HA -0.203 4.137 4.340 -0.000 0.000 0.200 57 Q C 2.512 178.602 176.000 0.150 0.000 0.975 57 Q CA 2.293 58.154 55.803 0.098 0.000 0.836 57 Q CB -0.145 28.754 28.738 0.267 0.000 0.896 57 Q HN 0.822 nan 8.270 nan 0.000 0.428 58 S N -0.080 115.713 115.700 0.156 0.000 2.370 58 S HA -0.235 4.235 4.470 -0.000 0.000 0.226 58 S C 1.900 176.591 174.600 0.151 0.000 1.033 58 S CA 1.302 59.583 58.200 0.135 0.000 1.011 58 S CB -1.025 62.243 63.200 0.114 0.000 0.852 58 S HN 0.615 nan 8.310 nan 0.000 0.457 59 Y N 2.673 123.019 120.300 0.077 0.000 2.224 59 Y HA -0.163 4.387 4.550 0.000 0.000 0.289 59 Y C 2.289 178.218 175.900 0.050 0.000 1.146 59 Y CA 1.729 59.866 58.100 0.062 0.000 1.182 59 Y CB -0.933 37.585 38.460 0.096 0.000 0.983 59 Y HN 0.456 nan 8.280 nan 0.000 0.524 60 H N -2.023 116.873 119.070 -0.290 0.000 2.470 60 H HA -0.058 4.498 4.556 -0.000 0.000 0.289 60 H C 2.214 177.395 175.328 -0.246 0.000 1.033 60 H CA 1.098 56.891 56.048 -0.424 0.000 1.331 60 H CB 0.255 29.972 29.762 -0.075 0.000 1.414 60 H HN 0.372 nan 8.280 nan 0.000 0.545 61 V N 1.457 121.397 119.914 0.043 0.000 2.795 61 V HA -0.083 4.037 4.120 -0.000 0.000 0.243 61 V C 2.249 178.341 176.094 -0.002 0.000 1.069 61 V CA 1.017 63.353 62.300 0.060 0.000 1.089 61 V CB 0.031 31.913 31.823 0.099 0.000 0.756 61 V HN 0.405 nan 8.190 nan 0.000 0.471 62 R N -0.948 119.540 120.500 -0.019 0.000 2.254 62 R HA 0.200 4.540 4.340 -0.000 0.000 0.193 62 R C 1.627 177.891 176.300 -0.061 0.000 0.929 62 R CA 0.992 57.079 56.100 -0.021 0.000 1.038 62 R CB -0.526 29.781 30.300 0.011 0.000 1.009 62 R HN 0.481 nan 8.270 nan 0.000 0.512 63 N N 1.095 119.728 118.700 -0.111 0.000 2.220 63 N HA 0.085 4.825 4.740 -0.000 0.000 0.182 63 N C 1.576 176.925 175.510 -0.267 0.000 1.023 63 N CA 0.714 53.683 53.050 -0.134 0.000 0.856 63 N CB 0.164 38.619 38.487 -0.054 0.000 0.997 63 N HN 0.083 nan 8.380 nan 0.000 0.429 64 L N -0.233 120.690 121.223 -0.500 0.000 2.509 64 L HA 0.263 4.603 4.340 -0.000 0.000 0.222 64 L C 0.883 177.483 176.870 -0.450 0.000 1.123 64 L CA 0.045 54.479 54.840 -0.677 0.000 0.856 64 L CB -0.165 41.052 42.059 -1.403 0.000 0.985 64 L HN 0.192 nan 8.230 nan 0.000 0.456 65 G N -0.341 108.313 108.800 -0.242 0.000 2.256 65 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.272 65 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.272 65 G C -0.418 174.587 174.900 0.174 0.000 1.076 65 G CA -0.352 44.731 45.100 -0.029 0.000 0.882 65 G HN 0.155 nan 8.290 nan 0.000 0.497 66 W N -1.264 120.004 121.300 -0.055 0.000 2.415 66 W HA 0.571 5.231 4.660 0.000 0.000 0.355 66 W C 1.836 178.346 176.519 -0.014 0.000 1.161 66 W CA -1.224 56.097 57.345 -0.040 0.000 1.315 66 W CB 0.264 29.692 29.460 -0.052 0.000 1.261 66 W HN 0.591 nan 8.180 nan 0.000 0.636 67 c N -1.026 117.688 118.600 0.189 0.000 2.472 67 c HA 0.078 4.647 4.570 -0.000 0.000 0.278 67 c C 0.220 174.367 174.090 0.095 0.000 1.447 67 c CA 0.709 57.096 56.329 0.095 0.000 1.773 67 c CB -1.366 41.161 42.510 0.029 0.000 1.793 67 c HN 0.585 nan 8.230 nan 0.000 0.544 68 D N -2.192 118.296 120.400 0.146 0.000 2.913 68 D HA 0.158 4.798 4.640 -0.000 0.000 0.293 68 D C -0.972 175.449 176.300 0.202 0.000 1.238 68 D CA -0.318 53.763 54.000 0.135 0.000 0.738 68 D CB 1.073 41.920 40.800 0.077 0.000 1.254 68 D HN 0.097 nan 8.370 nan 0.000 0.429 69 V N 1.565 121.587 119.914 0.180 0.000 2.814 69 V HA 0.374 4.494 4.120 -0.000 0.000 0.307 69 V C 1.686 177.880 176.094 0.168 0.000 1.089 69 V CA 1.593 63.979 62.300 0.144 0.000 1.212 69 V CB 0.969 32.843 31.823 0.085 0.000 0.912 69 V HN 0.721 nan 8.190 nan 0.000 0.497 70 G N 5.259 114.239 108.800 0.299 0.000 2.432 70 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.219 70 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.219 70 G C 0.364 175.219 174.900 -0.075 0.000 1.135 70 G CA 0.564 45.746 45.100 0.136 0.000 0.767 70 G HN 0.736 nan 8.290 nan 0.000 0.550 71 Y N -0.116 120.275 120.300 0.152 0.000 2.300 71 Y HA 0.293 4.843 4.550 0.000 0.000 0.328 71 Y C 1.405 177.269 175.900 -0.060 0.000 1.270 71 Y CA -0.634 57.490 58.100 0.040 0.000 1.352 71 Y CB 0.843 39.306 38.460 0.005 0.000 1.286 71 Y HN -0.091 nan 8.280 nan 0.000 0.536 72 N N 0.378 119.100 118.700 0.036 0.000 2.290 72 N HA 0.064 4.804 4.740 -0.000 0.000 0.179 72 N C -1.081 174.064 175.510 -0.608 0.000 1.016 72 N CA 0.932 53.837 53.050 -0.241 0.000 0.871 72 N CB 0.166 38.565 38.487 -0.147 0.000 0.987 72 N HN 0.393 nan 8.380 nan 0.000 0.431 73 F N -0.595 119.296 119.950 -0.099 0.000 2.601 73 F HA 0.499 5.026 4.527 -0.000 0.000 0.309 73 F C -1.120 174.595 175.800 -0.141 0.000 1.089 73 F CA -0.909 57.000 58.000 -0.151 0.000 0.940 73 F CB 1.742 40.578 39.000 -0.273 0.000 1.273 73 F HN -0.311 nan 8.300 nan 0.000 0.450 74 L N 4.054 125.304 121.223 0.045 0.000 2.343 74 L HA 0.557 4.897 4.340 -0.000 0.000 0.278 74 L C -0.693 176.133 176.870 -0.074 0.000 0.996 74 L CA -0.343 54.439 54.840 -0.096 0.000 0.831 74 L CB 1.628 43.585 42.059 -0.169 0.000 1.232 74 L HN 0.462 nan 8.230 nan 0.000 0.413 75 I N 2.131 122.569 120.570 -0.221 0.000 2.472 75 I HA 0.503 4.673 4.170 -0.000 0.000 0.290 75 I C 0.827 176.857 176.117 -0.144 0.000 1.016 75 I CA -0.121 60.998 61.300 -0.302 0.000 1.348 75 I CB 1.309 38.788 38.000 -0.869 0.000 1.417 75 I HN 0.638 nan 8.210 nan 0.000 0.521 76 G N 3.249 112.047 108.800 -0.003 0.000 2.453 76 G HA2 0.363 4.323 3.960 -0.000 0.000 0.323 76 G HA3 0.363 4.323 3.960 -0.000 0.000 0.323 76 G C 0.057 175.010 174.900 0.088 0.000 1.198 76 G CA -0.391 44.749 45.100 0.067 0.000 0.959 76 G HN 0.727 nan 8.290 nan 0.000 0.482 77 E N 0.199 120.479 120.200 0.133 0.000 2.511 77 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 77 E C 0.926 177.595 176.600 0.115 0.000 1.066 77 E CA 0.519 57.009 56.400 0.150 0.000 0.871 77 E CB 0.373 30.193 29.700 0.200 0.000 0.863 77 E HN 0.655 nan 8.360 nan 0.000 0.520 78 D N -0.178 120.289 120.400 0.112 0.000 2.347 78 D HA -0.036 4.604 4.640 -0.000 0.000 0.215 78 D C 1.369 177.715 176.300 0.076 0.000 0.976 78 D CA 0.834 54.894 54.000 0.100 0.000 0.884 78 D CB 0.025 40.902 40.800 0.128 0.000 0.915 78 D HN 0.179 nan 8.370 nan 0.000 0.526 79 G N -0.409 108.431 108.800 0.066 0.000 2.159 79 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.227 79 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.227 79 G C -0.170 174.725 174.900 -0.008 0.000 0.986 79 G CA 0.138 45.255 45.100 0.027 0.000 0.651 79 G HN 0.382 nan 8.290 nan 0.000 0.523 80 L N 0.271 121.496 121.223 0.003 0.000 2.354 80 L HA 0.740 5.080 4.340 -0.000 0.000 0.269 80 L C 0.320 177.104 176.870 -0.142 0.000 1.005 80 L CA -1.459 53.313 54.840 -0.113 0.000 0.819 80 L CB 2.338 44.257 42.059 -0.233 0.000 1.311 80 L HN -0.097 nan 8.230 nan 0.000 0.423 81 V N 2.061 121.849 119.914 -0.210 0.000 2.432 81 V HA 0.233 4.353 4.120 -0.000 0.000 0.275 81 V C -0.841 175.124 176.094 -0.215 0.000 1.043 81 V CA -0.287 61.928 62.300 -0.140 0.000 0.925 81 V CB 0.784 32.526 31.823 -0.134 0.000 0.985 81 V HN 0.370 nan 8.190 nan 0.000 0.466 82 Y N 2.662 122.917 120.300 -0.075 0.000 2.335 82 Y HA 0.303 4.853 4.550 -0.000 0.000 0.339 82 Y C 0.705 176.592 175.900 -0.021 0.000 0.987 82 Y CA -0.612 57.410 58.100 -0.130 0.000 1.140 82 Y CB 0.915 39.104 38.460 -0.452 0.000 1.173 82 Y HN 0.617 nan 8.280 nan 0.000 0.486 83 E N 2.380 122.716 120.200 0.226 0.000 2.417 83 E HA 0.137 4.487 4.350 -0.000 0.000 0.261 83 E C 0.341 177.010 176.600 0.115 0.000 1.000 83 E CA 0.194 56.660 56.400 0.110 0.000 0.919 83 E CB 0.595 30.390 29.700 0.158 0.000 0.955 83 E HN 0.977 nan 8.360 nan 0.000 0.455 84 G N 3.977 112.639 108.800 -0.229 0.000 3.434 84 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.192 84 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.192 84 G C 0.509 175.326 174.900 -0.139 0.000 1.704 84 G CA -0.342 44.713 45.100 -0.074 0.000 0.936 84 G HN 0.683 nan 8.290 nan 0.000 0.623 85 R N 0.247 120.637 120.500 -0.182 0.000 2.320 85 R HA 0.400 4.740 4.340 -0.000 0.000 0.211 85 R C 1.072 177.229 176.300 -0.238 0.000 0.931 85 R CA 0.480 56.496 56.100 -0.140 0.000 1.071 85 R CB -0.517 29.748 30.300 -0.058 0.000 1.025 85 R HN 1.000 nan 8.270 nan 0.000 0.495 86 G N 1.187 109.651 108.800 -0.560 0.000 2.693 86 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.226 86 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.226 86 G C -0.139 174.574 174.900 -0.311 0.000 1.354 86 G CA -0.054 44.671 45.100 -0.626 0.000 0.873 86 G HN 0.424 nan 8.290 nan 0.000 0.562 87 W N 0.421 121.777 121.300 0.092 0.000 2.905 87 W HA 0.191 4.851 4.660 -0.000 0.000 0.251 87 W C 2.242 178.816 176.519 0.091 0.000 1.305 87 W CA 0.434 57.882 57.345 0.171 0.000 1.465 87 W CB 0.146 29.712 29.460 0.177 0.000 1.122 87 W HN 0.449 nan 8.180 nan 0.000 0.659 88 N N -0.177 118.673 118.700 0.251 0.000 2.273 88 N HA 0.111 4.851 4.740 -0.000 0.000 0.192 88 N C -0.238 175.334 175.510 0.102 0.000 1.132 88 N CA 0.343 53.492 53.050 0.166 0.000 0.887 88 N CB 0.537 39.103 38.487 0.132 0.000 1.048 88 N HN -0.002 nan 8.380 nan 0.000 0.490 89 I N 1.684 122.295 120.570 0.069 0.000 2.331 89 I HA 0.123 4.293 4.170 -0.000 0.000 0.292 89 I C 0.746 176.889 176.117 0.043 0.000 0.998 89 I CA -0.608 60.714 61.300 0.037 0.000 1.267 89 I CB 1.194 39.197 38.000 0.005 0.000 1.386 89 I HN -0.221 nan 8.210 nan 0.000 0.476 90 K N 4.247 124.668 120.400 0.036 0.000 2.447 90 K HA 0.348 4.668 4.320 -0.000 0.000 0.281 90 K C 0.240 176.845 176.600 0.009 0.000 1.031 90 K CA 0.031 56.340 56.287 0.037 0.000 1.019 90 K CB 0.302 32.805 32.500 0.004 0.000 0.918 90 K HN 0.909 nan 8.250 nan 0.000 0.476 91 G N 1.600 110.439 108.800 0.065 0.000 2.509 91 G HA2 0.605 4.565 3.960 -0.000 0.000 0.328 91 G HA3 0.605 4.565 3.960 -0.000 0.000 0.328 91 G C -1.336 173.531 174.900 -0.054 0.000 1.194 91 G CA -0.799 44.334 45.100 0.055 0.000 0.967 91 G HN 0.688 nan 8.290 nan 0.000 0.488 92 A N 0.093 122.806 122.820 -0.178 0.000 2.322 92 A HA 0.649 4.969 4.320 -0.000 0.000 0.327 92 A C 0.147 177.639 177.584 -0.153 0.000 1.394 92 A CA -0.403 51.404 52.037 -0.382 0.000 0.921 92 A CB 0.046 18.472 19.000 -0.957 0.000 1.153 92 A HN 1.128 nan 8.150 nan 0.000 0.523 93 H N -0.573 118.464 119.070 -0.055 0.000 3.881 93 H HA 0.535 5.091 4.556 -0.000 0.000 0.256 93 H C 0.231 175.618 175.328 0.100 0.000 1.069 93 H CA 0.520 56.575 56.048 0.011 0.000 1.145 93 H CB 0.565 30.352 29.762 0.042 0.000 1.445 93 H HN 0.718 nan 8.280 nan 0.000 0.700 94 A N 1.298 124.039 122.820 -0.133 0.000 3.292 94 A HA 0.659 4.979 4.320 -0.000 0.000 0.231 94 A C 0.788 178.440 177.584 0.113 0.000 0.952 94 A CA -0.009 52.106 52.037 0.129 0.000 1.044 94 A CB -0.531 18.588 19.000 0.198 0.000 1.236 94 A HN 1.157 nan 8.150 nan 0.000 0.525 95 G N 1.477 110.316 108.800 0.065 0.000 2.801 95 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.686 95 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.686 95 G C -1.034 173.882 174.900 0.028 0.000 1.507 95 G CA -0.237 44.902 45.100 0.066 0.000 0.980 95 G HN 0.389 nan 8.290 nan 0.000 0.589 96 P HA -0.133 nan 4.420 nan 0.000 0.224 96 P C 1.467 178.733 177.300 -0.056 0.000 1.142 96 P CA 1.982 65.059 63.100 -0.039 0.000 0.778 96 P CB -0.054 31.625 31.700 -0.035 0.000 0.764 97 T N -2.720 111.810 114.554 -0.039 0.000 2.976 97 T HA -0.020 4.330 4.350 -0.000 0.000 0.257 97 T C 1.283 175.759 174.700 -0.373 0.000 1.051 97 T CA 0.972 62.953 62.100 -0.198 0.000 1.141 97 T CB -0.456 68.292 68.868 -0.199 0.000 0.881 97 T HN 0.208 nan 8.240 nan 0.000 0.461 98 W N 1.426 122.675 121.300 -0.084 0.000 2.735 98 W HA 0.320 4.980 4.660 0.000 0.000 0.264 98 W C 2.105 178.582 176.519 -0.070 0.000 1.233 98 W CA -0.654 56.641 57.345 -0.084 0.000 1.408 98 W CB -0.424 29.001 29.460 -0.058 0.000 1.038 98 W HN 0.051 nan 8.180 nan 0.000 0.603 99 N N 1.267 119.981 118.700 0.025 0.000 2.069 99 N HA -0.198 4.542 4.740 -0.000 0.000 0.196 99 N C -0.776 174.749 175.510 0.025 0.000 1.024 99 N CA 2.146 55.126 53.050 -0.117 0.000 0.869 99 N CB -2.030 36.332 38.487 -0.207 0.000 1.035 99 N HN 0.175 nan 8.380 nan 0.000 0.434 100 P HA 0.004 nan 4.420 nan 0.000 0.231 100 P C 1.159 178.512 177.300 0.089 0.000 1.168 100 P CA 0.962 64.083 63.100 0.035 0.000 0.779 100 P CB -0.034 31.660 31.700 -0.011 0.000 0.844 101 I N -3.360 117.283 120.570 0.121 0.000 3.974 101 I HA 0.296 4.466 4.170 -0.000 0.000 0.334 101 I C 0.157 176.509 176.117 0.392 0.000 1.437 101 I CA -0.489 60.940 61.300 0.214 0.000 1.113 101 I CB 0.099 38.202 38.000 0.171 0.000 1.063 101 I HN -0.158 nan 8.210 nan 0.000 0.400 102 S N 0.322 116.255 115.700 0.389 0.000 2.579 102 S HA 0.630 5.100 4.470 -0.000 0.000 0.272 102 S C -0.980 173.883 174.600 0.439 0.000 1.141 102 S CA -0.769 57.723 58.200 0.487 0.000 0.843 102 S CB 2.528 66.092 63.200 0.607 0.000 1.122 102 S HN 0.160 nan 8.310 nan 0.000 0.468 103 I N 1.361 122.143 120.570 0.353 0.000 2.392 103 I HA 0.555 4.725 4.170 -0.000 0.000 0.295 103 I C 0.308 176.417 176.117 -0.014 0.000 0.985 103 I CA -0.445 60.995 61.300 0.233 0.000 1.221 103 I CB 1.535 39.698 38.000 0.272 0.000 1.366 103 I HN 1.035 nan 8.210 nan 0.000 0.467 104 G N 7.950 116.583 108.800 -0.278 0.000 2.415 104 G HA2 0.562 4.522 3.960 -0.000 0.000 0.317 104 G HA3 0.562 4.522 3.960 -0.000 0.000 0.317 104 G C -0.695 174.155 174.900 -0.083 0.000 1.152 104 G CA -0.434 44.323 45.100 -0.572 0.000 0.956 104 G HN 0.622 nan 8.290 nan 0.000 0.458 105 I N 0.343 120.902 120.570 -0.019 0.000 2.404 105 I HA 0.804 4.974 4.170 -0.000 0.000 0.293 105 I C -0.440 175.658 176.117 -0.033 0.000 0.992 105 I CA -0.806 60.506 61.300 0.019 0.000 1.149 105 I CB 2.513 40.537 38.000 0.040 0.000 1.315 105 I HN 0.296 nan 8.210 nan 0.000 0.446 106 S N 5.601 121.173 115.700 -0.213 0.000 2.502 106 S HA 0.626 5.096 4.470 -0.000 0.000 0.304 106 S C -0.978 173.557 174.600 -0.107 0.000 1.097 106 S CA -0.459 57.549 58.200 -0.321 0.000 1.045 106 S CB 0.746 63.154 63.200 -1.319 0.000 1.019 106 S HN 0.468 nan 8.310 nan 0.000 0.481 107 F N 4.267 124.183 119.950 -0.057 0.000 2.424 107 F HA 0.383 4.910 4.527 -0.000 0.000 0.356 107 F C 0.927 176.830 175.800 0.172 0.000 1.110 107 F CA -0.427 57.607 58.000 0.057 0.000 1.161 107 F CB 0.847 39.842 39.000 -0.009 0.000 1.115 107 F HN 0.441 nan 8.300 nan 0.000 0.507 108 M N 4.301 124.024 119.600 0.205 0.000 2.435 108 M HA 0.385 4.865 4.480 -0.000 0.000 0.338 108 M C 0.645 177.061 176.300 0.194 0.000 1.628 108 M CA 0.449 55.816 55.300 0.112 0.000 1.215 108 M CB -0.547 32.032 32.600 -0.034 0.000 1.905 108 M HN 0.849 nan 8.290 nan 0.000 0.457 109 G N 2.498 111.352 108.800 0.089 0.000 2.340 109 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.282 109 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.282 109 G C -1.971 172.784 174.900 -0.242 0.000 1.312 109 G CA -0.929 44.103 45.100 -0.115 0.000 0.942 109 G HN 0.591 nan 8.290 nan 0.000 0.495 110 N N -0.274 118.171 118.700 -0.424 0.000 2.399 110 N HA 0.525 5.265 4.740 -0.000 0.000 0.284 110 N C -1.354 173.960 175.510 -0.327 0.000 1.025 110 N CA -0.464 52.488 53.050 -0.163 0.000 0.885 110 N CB 1.407 39.837 38.487 -0.095 0.000 1.339 110 N HN 0.476 nan 8.380 nan 0.000 0.487 111 Y N 3.290 123.748 120.300 0.263 0.000 2.685 111 Y HA 0.287 4.837 4.550 -0.000 0.000 0.339 111 Y C 1.469 177.352 175.900 -0.028 0.000 0.961 111 Y CA -0.526 57.601 58.100 0.044 0.000 1.330 111 Y CB 0.550 38.987 38.460 -0.038 0.000 1.269 111 Y HN 0.410 nan 8.280 nan 0.000 0.566 112 M N 0.588 120.239 119.600 0.085 0.000 2.236 112 M HA -0.031 4.449 4.480 -0.000 0.000 0.266 112 M C 0.626 176.939 176.300 0.022 0.000 1.070 112 M CA 1.447 56.769 55.300 0.036 0.000 1.137 112 M CB -0.391 32.231 32.600 0.036 0.000 1.378 112 M HN 0.562 nan 8.290 nan 0.000 0.426 113 N N -0.455 118.258 118.700 0.023 0.000 2.466 113 N HA 0.198 4.938 4.740 -0.000 0.000 0.272 113 N C -0.254 175.264 175.510 0.013 0.000 1.455 113 N CA -0.143 52.914 53.050 0.012 0.000 0.875 113 N CB 1.399 39.888 38.487 0.003 0.000 1.372 113 N HN 0.153 nan 8.380 nan 0.000 0.492 114 R N 1.444 121.970 120.500 0.044 0.000 2.522 114 R HA 0.275 4.615 4.340 -0.000 0.000 0.283 114 R C -1.315 175.093 176.300 0.180 0.000 1.074 114 R CA -0.514 55.622 56.100 0.059 0.000 0.925 114 R CB 1.994 32.275 30.300 -0.031 0.000 1.205 114 R HN 0.017 nan 8.270 nan 0.000 0.436 115 V N 1.938 121.915 119.914 0.105 0.000 2.539 115 V HA 0.654 4.774 4.120 -0.000 0.000 0.292 115 V C -2.387 173.765 176.094 0.096 0.000 1.045 115 V CA -2.192 60.147 62.300 0.065 0.000 0.945 115 V CB 0.977 32.800 31.823 -0.001 0.000 0.993 115 V HN 0.659 nan 8.190 nan 0.000 0.464 116 P HA 0.391 nan 4.420 nan 0.000 0.272 116 P C -2.648 174.697 177.300 0.075 0.000 1.223 116 P CA -1.066 62.063 63.100 0.050 0.000 0.784 116 P CB -0.184 31.437 31.700 -0.131 0.000 0.923 117 P HA 0.102 nan 4.420 nan 0.000 0.272 117 P C -1.892 175.456 177.300 0.081 0.000 1.230 117 P CA -1.110 62.038 63.100 0.080 0.000 0.788 117 P CB -0.510 31.239 31.700 0.082 0.000 0.949 118 P HA -0.190 nan 4.420 nan 0.000 0.216 118 P C 1.410 178.746 177.300 0.061 0.000 1.157 118 P CA 1.668 64.802 63.100 0.057 0.000 0.880 118 P CB -0.023 31.700 31.700 0.039 0.000 0.791 119 R N -0.385 120.147 120.500 0.053 0.000 2.143 119 R HA -0.209 4.131 4.340 -0.000 0.000 0.239 119 R C 2.359 178.688 176.300 0.048 0.000 1.126 119 R CA 2.191 58.316 56.100 0.042 0.000 0.927 119 R CB -1.578 28.748 30.300 0.044 0.000 0.860 119 R HN 0.133 nan 8.270 nan 0.000 0.433 120 A N 1.011 123.880 122.820 0.082 0.000 1.884 120 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 120 A C 2.241 179.910 177.584 0.142 0.000 1.197 120 A CA 1.832 53.925 52.037 0.094 0.000 0.637 120 A CB -0.922 18.201 19.000 0.205 0.000 0.827 120 A HN 0.273 nan 8.150 nan 0.000 0.450 121 L N -1.509 119.852 121.223 0.229 0.000 2.079 121 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 121 L C 2.904 179.834 176.870 0.099 0.000 1.081 121 L CA 1.665 56.666 54.840 0.268 0.000 0.752 121 L CB -0.592 41.603 42.059 0.226 0.000 0.896 121 L HN 0.411 nan 8.230 nan 0.000 0.433 122 R N -0.187 120.334 120.500 0.036 0.000 2.073 122 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 122 R C 2.464 178.730 176.300 -0.058 0.000 1.120 122 R CA 1.148 57.232 56.100 -0.027 0.000 0.967 122 R CB -0.317 29.972 30.300 -0.019 0.000 0.862 122 R HN 0.322 nan 8.270 nan 0.000 0.436 123 A N 1.190 123.979 122.820 -0.052 0.000 1.933 123 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 123 A C 2.311 179.814 177.584 -0.136 0.000 1.175 123 A CA 1.690 53.671 52.037 -0.094 0.000 0.628 123 A CB -0.473 18.468 19.000 -0.098 0.000 0.814 123 A HN 0.394 nan 8.150 nan 0.000 0.444 124 A N -1.026 121.723 122.820 -0.119 0.000 1.873 124 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 124 A C 2.147 179.643 177.584 -0.145 0.000 1.186 124 A CA 1.709 53.679 52.037 -0.112 0.000 0.616 124 A CB -0.514 18.558 19.000 0.120 0.000 0.823 124 A HN 0.597 nan 8.150 nan 0.000 0.442 125 Q N -0.955 118.720 119.800 -0.208 0.000 2.123 125 Q HA -0.149 4.191 4.340 -0.000 0.000 0.199 125 Q C 1.991 177.879 176.000 -0.188 0.000 0.966 125 Q CA 1.393 57.015 55.803 -0.301 0.000 0.845 125 Q CB -0.133 28.389 28.738 -0.360 0.000 0.907 125 Q HN 0.728 nan 8.270 nan 0.000 0.439 126 N N -0.070 118.543 118.700 -0.145 0.000 2.166 126 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 126 N C 1.446 176.891 175.510 -0.109 0.000 1.019 126 N CA 0.680 53.664 53.050 -0.110 0.000 0.856 126 N CB -0.063 38.368 38.487 -0.092 0.000 0.993 126 N HN 0.145 nan 8.380 nan 0.000 0.426 127 L N 0.296 121.435 121.223 -0.142 0.000 2.083 127 L HA -0.003 4.337 4.340 -0.000 0.000 0.209 127 L C 1.573 178.410 176.870 -0.056 0.000 1.083 127 L CA 1.477 56.223 54.840 -0.156 0.000 0.752 127 L CB -0.329 41.524 42.059 -0.343 0.000 0.899 127 L HN 0.242 nan 8.230 nan 0.000 0.433 128 L N -1.109 120.043 121.223 -0.117 0.000 2.179 128 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 128 L C 2.651 179.411 176.870 -0.183 0.000 1.096 128 L CA 0.779 55.517 54.840 -0.170 0.000 0.779 128 L CB -0.958 40.959 42.059 -0.238 0.000 0.922 128 L HN 0.287 nan 8.230 nan 0.000 0.443 129 A N -0.347 122.397 122.820 -0.126 0.000 1.902 129 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 129 A C 2.534 180.050 177.584 -0.115 0.000 1.181 129 A CA 1.897 53.876 52.037 -0.096 0.000 0.623 129 A CB -1.281 17.674 19.000 -0.076 0.000 0.818 129 A HN 0.592 nan 8.150 nan 0.000 0.443 130 c N -0.355 118.184 118.600 -0.101 0.000 2.413 130 c HA 0.007 4.577 4.570 -0.000 0.000 0.277 130 c C 2.943 176.879 174.090 -0.258 0.000 1.228 130 c CA 1.348 57.614 56.329 -0.106 0.000 1.731 130 c CB -1.663 40.840 42.510 -0.011 0.000 2.042 130 c HN 0.618 nan 8.230 nan 0.000 0.468 131 G N 0.245 108.838 108.800 -0.345 0.000 2.513 131 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 131 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 131 G C 1.717 176.238 174.900 -0.630 0.000 1.160 131 G CA 1.631 46.178 45.100 -0.922 0.000 0.767 131 G HN 0.513 nan 8.290 nan 0.000 0.571 132 V N 1.339 121.034 119.914 -0.365 0.000 2.358 132 V HA -0.047 4.073 4.120 -0.000 0.000 0.246 132 V C 3.293 179.273 176.094 -0.190 0.000 1.047 132 V CA 1.835 64.002 62.300 -0.221 0.000 1.035 132 V CB -0.747 31.022 31.823 -0.090 0.000 0.658 132 V HN 0.491 nan 8.190 nan 0.000 0.452 133 A N -0.449 122.262 122.820 -0.182 0.000 2.024 133 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 133 A C 2.030 179.515 177.584 -0.165 0.000 1.164 133 A CA 1.524 53.477 52.037 -0.140 0.000 0.643 133 A CB -0.419 18.513 19.000 -0.113 0.000 0.806 133 A HN 0.549 nan 8.150 nan 0.000 0.451 134 L N -1.657 119.412 121.223 -0.258 0.000 2.607 134 L HA 0.255 4.595 4.340 -0.000 0.000 0.228 134 L C 1.603 178.328 176.870 -0.242 0.000 1.123 134 L CA 0.428 55.114 54.840 -0.258 0.000 0.890 134 L CB -0.007 41.829 42.059 -0.372 0.000 1.103 134 L HN 0.531 nan 8.230 nan 0.000 0.468 135 G N 0.084 108.747 108.800 -0.228 0.000 2.148 135 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.254 135 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.254 135 G C 1.022 175.803 174.900 -0.198 0.000 0.981 135 G CA 0.609 45.609 45.100 -0.167 0.000 0.670 135 G HN 0.440 nan 8.290 nan 0.000 0.528 136 A N -0.728 121.876 122.820 -0.360 0.000 1.855 136 A HA 0.595 4.915 4.320 -0.000 0.000 0.213 136 A C 1.318 178.761 177.584 -0.236 0.000 1.195 136 A CA 1.159 52.974 52.037 -0.372 0.000 0.610 136 A CB 0.047 18.497 19.000 -0.917 0.000 0.837 136 A HN 0.709 nan 8.150 nan 0.000 0.444 137 L N -0.073 120.950 121.223 -0.333 0.000 2.325 137 L HA 0.367 4.707 4.340 -0.000 0.000 0.279 137 L C 0.585 177.398 176.870 -0.095 0.000 1.054 137 L CA -0.789 53.938 54.840 -0.188 0.000 0.804 137 L CB 1.391 43.236 42.059 -0.357 0.000 1.200 137 L HN 0.416 nan 8.230 nan 0.000 0.436 138 R N 0.865 121.371 120.500 0.010 0.000 2.491 138 R HA 0.033 4.373 4.340 -0.000 0.000 0.283 138 R C 1.301 177.684 176.300 0.137 0.000 1.072 138 R CA 0.417 56.548 56.100 0.052 0.000 1.048 138 R CB 1.087 31.420 30.300 0.056 0.000 0.983 138 R HN 0.836 nan 8.270 nan 0.000 0.450 139 S N 3.208 118.970 115.700 0.102 0.000 2.374 139 S HA -0.268 4.202 4.470 -0.000 0.000 0.227 139 S C 0.998 175.731 174.600 0.221 0.000 1.037 139 S CA 1.615 59.907 58.200 0.153 0.000 1.024 139 S CB -0.639 62.608 63.200 0.079 0.000 0.861 139 S HN 0.903 nan 8.310 nan 0.000 0.456 140 N N 0.794 119.574 118.700 0.133 0.000 2.466 140 N HA 0.110 4.850 4.740 -0.000 0.000 0.251 140 N C 0.078 175.631 175.510 0.071 0.000 1.164 140 N CA -0.761 52.334 53.050 0.075 0.000 0.888 140 N CB -0.365 38.126 38.487 0.007 0.000 1.177 140 N HN 0.714 nan 8.380 nan 0.000 0.498 141 Y N 0.238 120.608 120.300 0.116 0.000 2.546 141 Y HA 0.146 4.696 4.550 -0.000 0.000 0.351 141 Y C -0.224 175.768 175.900 0.152 0.000 1.266 141 Y CA -0.609 57.518 58.100 0.045 0.000 1.487 141 Y CB 0.425 38.879 38.460 -0.010 0.000 1.365 141 Y HN 0.082 nan 8.280 nan 0.000 0.642 142 E N 1.236 121.529 120.200 0.155 0.000 2.238 142 E HA 0.601 4.951 4.350 -0.000 0.000 0.267 142 E C -1.513 175.290 176.600 0.338 0.000 0.887 142 E CA -1.230 55.255 56.400 0.141 0.000 0.769 142 E CB 2.644 32.377 29.700 0.054 0.000 1.187 142 E HN 0.505 nan 8.360 nan 0.000 0.416 143 V N 2.792 122.882 119.914 0.292 0.000 2.417 143 V HA 0.368 4.488 4.120 -0.000 0.000 0.291 143 V C -0.342 175.836 176.094 0.140 0.000 1.024 143 V CA -0.595 61.916 62.300 0.351 0.000 0.861 143 V CB 1.494 33.642 31.823 0.541 0.000 0.985 143 V HN 0.568 nan 8.190 nan 0.000 0.436 144 K N 2.107 122.590 120.400 0.139 0.000 2.340 144 K HA 0.730 5.050 4.320 -0.000 0.000 0.244 144 K C 0.193 176.890 176.600 0.160 0.000 0.973 144 K CA -0.519 55.780 56.287 0.021 0.000 0.828 144 K CB 2.236 34.652 32.500 -0.141 0.000 1.226 144 K HN 0.843 nan 8.250 nan 0.000 0.437 145 G N -0.382 108.582 108.800 0.273 0.000 2.507 145 G HA2 0.033 3.993 3.960 -0.000 0.000 0.271 145 G HA3 0.033 3.993 3.960 -0.000 0.000 0.271 145 G C 0.289 175.308 174.900 0.199 0.000 1.189 145 G CA -0.089 45.196 45.100 0.308 0.000 0.859 145 G HN 0.890 nan 8.290 nan 0.000 0.542 146 H N 0.655 119.767 119.070 0.070 0.000 2.353 146 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 146 H C 2.621 177.938 175.328 -0.019 0.000 1.090 146 H CA 1.527 57.605 56.048 0.051 0.000 1.327 146 H CB 0.309 30.143 29.762 0.119 0.000 1.383 146 H HN 0.606 nan 8.280 nan 0.000 0.508 147 R N 0.180 120.657 120.500 -0.039 0.000 2.237 147 R HA -0.074 4.266 4.340 -0.000 0.000 0.219 147 R C 0.874 177.102 176.300 -0.121 0.000 1.080 147 R CA 1.478 57.473 56.100 -0.176 0.000 0.995 147 R CB -0.028 30.083 30.300 -0.315 0.000 0.875 147 R HN 0.285 nan 8.270 nan 0.000 0.462 148 D N 1.060 121.431 120.400 -0.048 0.000 2.347 148 D HA -0.050 4.590 4.640 -0.000 0.000 0.215 148 D C 1.474 177.694 176.300 -0.135 0.000 0.976 148 D CA 1.086 55.063 54.000 -0.037 0.000 0.884 148 D CB 0.682 41.498 40.800 0.028 0.000 0.915 148 D HN 0.359 nan 8.370 nan 0.000 0.526 149 V N -3.860 115.948 119.914 -0.177 0.000 3.398 149 V HA 0.357 4.477 4.120 -0.000 0.000 0.298 149 V C 0.037 176.089 176.094 -0.070 0.000 1.496 149 V CA -0.353 61.793 62.300 -0.256 0.000 1.044 149 V CB 0.254 31.615 31.823 -0.769 0.000 0.880 149 V HN -0.147 nan 8.190 nan 0.000 0.443 150 Q N 0.178 119.939 119.800 -0.065 0.000 2.527 150 Q HA 0.382 4.722 4.340 -0.000 0.000 0.280 150 Q C -3.165 172.769 176.000 -0.110 0.000 0.977 150 Q CA -1.551 54.219 55.803 -0.055 0.000 0.837 150 Q CB 2.750 31.456 28.738 -0.054 0.000 1.454 150 Q HN 0.060 nan 8.270 nan 0.000 0.387 151 P HA 0.106 nan 4.420 nan 0.000 0.268 151 P C -0.857 176.375 177.300 -0.113 0.000 1.282 151 P CA 0.652 63.705 63.100 -0.077 0.000 0.880 151 P CB 0.415 32.093 31.700 -0.037 0.000 0.971 152 T N 2.351 116.817 114.554 -0.147 0.000 2.831 152 T HA 0.205 4.555 4.350 -0.000 0.000 0.333 152 T C 0.102 174.720 174.700 -0.136 0.000 1.684 152 T CA -0.440 61.572 62.100 -0.148 0.000 1.049 152 T CB 0.445 69.141 68.868 -0.285 0.000 1.518 152 T HN -0.131 nan 8.240 nan 0.000 0.491 153 L N 2.258 123.439 121.223 -0.070 0.000 2.446 153 L HA 0.371 4.711 4.340 -0.000 0.000 0.219 153 L C 1.626 178.431 176.870 -0.109 0.000 1.116 153 L CA 0.916 55.708 54.840 -0.080 0.000 0.844 153 L CB -0.277 41.775 42.059 -0.013 0.000 0.970 153 L HN 0.681 nan 8.230 nan 0.000 0.457 154 S N 0.459 116.153 115.700 -0.011 0.000 2.563 154 S HA 0.027 4.497 4.470 -0.000 0.000 0.284 154 S C -1.488 173.070 174.600 -0.069 0.000 1.331 154 S CA -0.815 57.401 58.200 0.027 0.000 1.047 154 S CB 0.604 64.088 63.200 0.473 0.000 0.859 154 S HN 0.044 nan 8.310 nan 0.000 0.514 155 P HA 0.238 nan 4.420 nan 0.000 0.237 155 P C 0.372 177.173 177.300 -0.831 0.000 1.178 155 P CA 0.746 63.633 63.100 -0.355 0.000 0.766 155 P CB -0.435 31.183 31.700 -0.138 0.000 0.876 156 G N 0.116 108.609 108.800 -0.513 0.000 2.764 156 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.678 156 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.678 156 G C -0.083 174.736 174.900 -0.135 0.000 1.341 156 G CA -0.447 44.466 45.100 -0.312 0.000 0.836 156 G HN -0.136 nan 8.290 nan 0.000 0.632 157 D N 0.668 121.020 120.400 -0.080 0.000 2.172 157 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 157 D C 2.422 178.718 176.300 -0.008 0.000 0.999 157 D CA 1.241 55.225 54.000 -0.026 0.000 0.856 157 D CB 0.164 40.950 40.800 -0.024 0.000 0.934 157 D HN 0.391 nan 8.370 nan 0.000 0.453 158 R N 0.049 120.530 120.500 -0.032 0.000 2.062 158 R HA -0.003 4.337 4.340 -0.000 0.000 0.226 158 R C 2.376 178.588 176.300 -0.146 0.000 1.125 158 R CA 0.181 56.244 56.100 -0.061 0.000 0.966 158 R CB -1.060 29.226 30.300 -0.024 0.000 0.861 158 R HN 0.222 nan 8.270 nan 0.000 0.433 159 L N 0.373 121.477 121.223 -0.199 0.000 2.131 159 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 159 L C 2.137 178.790 176.870 -0.362 0.000 1.092 159 L CA 1.553 56.157 54.840 -0.394 0.000 0.759 159 L CB -0.700 41.022 42.059 -0.561 0.000 0.903 159 L HN 0.117 nan 8.230 nan 0.000 0.435 160 Y N 0.487 120.578 120.300 -0.348 0.000 2.242 160 Y HA -0.201 4.349 4.550 -0.000 0.000 0.291 160 Y C 2.368 178.043 175.900 -0.374 0.000 1.137 160 Y CA 1.990 59.890 58.100 -0.333 0.000 1.181 160 Y CB -0.099 38.225 38.460 -0.226 0.000 0.989 160 Y HN 0.369 nan 8.280 nan 0.000 0.527 161 E N -0.520 119.500 120.200 -0.299 0.000 2.150 161 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 161 E C 2.041 178.385 176.600 -0.427 0.000 0.985 161 E CA 0.947 57.136 56.400 -0.352 0.000 0.814 161 E CB -0.035 29.558 29.700 -0.179 0.000 0.752 161 E HN 0.402 nan 8.360 nan 0.000 0.466 162 I N 1.228 121.546 120.570 -0.420 0.000 2.202 162 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 162 I C 2.480 178.144 176.117 -0.754 0.000 1.091 162 I CA 0.972 62.021 61.300 -0.419 0.000 1.368 162 I CB -0.901 36.900 38.000 -0.331 0.000 1.058 162 I HN 0.192 nan 8.210 nan 0.000 0.410 163 I N -0.528 119.391 120.570 -1.085 0.000 2.676 163 I HA -0.163 4.007 4.170 -0.000 0.000 0.259 163 I C 2.090 177.512 176.117 -1.158 0.000 1.194 163 I CA 1.248 61.585 61.300 -1.605 0.000 1.473 163 I CB -1.327 35.898 38.000 -1.292 0.000 1.096 163 I HN 0.198 nan 8.210 nan 0.000 0.443 164 Q N 0.416 119.482 119.800 -1.223 0.000 2.364 164 Q HA -0.091 4.249 4.340 -0.000 0.000 0.207 164 Q C 1.900 177.515 176.000 -0.643 0.000 0.970 164 Q CA 1.450 56.373 55.803 -1.467 0.000 0.888 164 Q CB -0.156 27.870 28.738 -1.187 0.000 0.951 164 Q HN 0.609 nan 8.270 nan 0.000 0.469 165 T N -0.241 114.059 114.554 -0.423 0.000 2.978 165 T HA -0.052 4.298 4.350 -0.000 0.000 0.262 165 T C -0.040 174.734 174.700 0.123 0.000 1.063 165 T CA 0.055 62.087 62.100 -0.112 0.000 1.140 165 T CB 0.075 68.911 68.868 -0.054 0.000 0.886 165 T HN 0.214 nan 8.240 nan 0.000 0.470 166 W N 3.588 124.854 121.300 -0.058 0.000 2.209 166 W HA 0.291 4.951 4.660 -0.000 0.000 0.344 166 W C 0.985 177.546 176.519 0.070 0.000 1.285 166 W CA -1.430 55.937 57.345 0.037 0.000 1.267 166 W CB -0.546 28.973 29.460 0.099 0.000 1.167 166 W HN 0.116 nan 8.180 nan 0.000 0.574 167 S N 1.731 117.589 115.700 0.262 0.000 2.601 167 S HA 0.290 4.760 4.470 -0.000 0.000 0.271 167 S C 0.402 175.077 174.600 0.124 0.000 1.305 167 S CA 0.279 58.520 58.200 0.069 0.000 1.022 167 S CB 1.259 64.416 63.200 -0.073 0.000 0.940 167 S HN 0.698 nan 8.310 nan 0.000 0.525 168 H N -1.391 117.670 119.070 -0.015 0.000 4.219 168 H HA -0.197 4.359 4.556 -0.000 0.000 0.125 168 H C -0.446 174.910 175.328 0.047 0.000 0.676 168 H CA 1.304 57.264 56.048 -0.147 0.000 1.235 168 H CB -1.607 27.898 29.762 -0.427 0.000 0.642 168 H HN 0.845 nan 8.280 nan 0.000 0.599 169 Y N 2.956 123.350 120.300 0.157 0.000 2.359 169 Y HA 0.462 5.012 4.550 0.000 0.000 0.334 169 Y C 0.480 176.412 175.900 0.054 0.000 1.058 169 Y CA 0.152 58.318 58.100 0.110 0.000 1.244 169 Y CB 0.513 38.994 38.460 0.034 0.000 1.187 169 Y HN 0.174 nan 8.280 nan 0.000 0.510 170 R N 5.108 125.287 120.500 -0.535 0.000 2.604 170 R HA 0.631 4.971 4.340 -0.000 0.000 0.281 170 R C -0.536 175.531 176.300 -0.388 0.000 1.020 170 R CA -0.070 55.846 56.100 -0.306 0.000 0.899 170 R CB 1.332 31.578 30.300 -0.090 0.000 1.205 170 R HN 1.098 nan 8.270 nan 0.000 0.450 171 A N 0.000 122.711 122.820 -0.181 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 171 A CB 0.000 19.004 19.000 0.006 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486