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_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 0.000 176.627 176.600 0.045 0.000 1.382 1 E CA 0.000 56.418 56.400 0.030 0.000 0.976 1 E CB 0.000 29.713 29.700 0.022 0.000 0.812 2 D N 2.765 123.202 120.400 0.061 0.000 2.683 2 D HA 0.400 5.040 4.640 -0.000 0.000 0.309 2 D C -2.339 174.008 176.300 0.079 0.000 1.238 2 D CA -1.462 52.594 54.000 0.092 0.000 0.936 2 D CB 0.710 41.595 40.800 0.142 0.000 1.001 2 D HN 0.052 nan 8.370 nan 0.000 0.505 3 P HA -0.164 nan 4.420 nan 0.000 0.239 3 P C -2.334 174.970 177.300 0.006 0.000 1.054 3 P CA -0.163 62.949 63.100 0.019 0.000 0.765 3 P CB -0.214 31.494 31.700 0.012 0.000 0.584 4 P HA -0.101 nan 4.420 nan 0.000 0.265 4 P C 0.453 177.742 177.300 -0.019 0.000 1.111 4 P CA 2.307 65.400 63.100 -0.011 0.000 0.748 4 P CB -0.211 31.477 31.700 -0.018 0.000 0.697 5 A N 1.534 124.345 122.820 -0.015 0.000 2.748 5 A HA -0.254 4.066 4.320 -0.000 0.000 0.297 5 A C 0.553 178.125 177.584 -0.021 0.000 1.508 5 A CA 0.994 53.019 52.037 -0.020 0.000 0.799 5 A CB -2.093 16.889 19.000 -0.029 0.000 1.011 5 A HN 0.614 nan 8.150 nan 0.000 0.500 6 c N 0.839 119.438 118.600 -0.001 0.000 2.135 6 c HA 0.492 5.062 4.570 -0.000 0.000 0.345 6 c C 1.814 175.906 174.090 0.005 0.000 1.067 6 c CA -0.200 56.139 56.329 0.016 0.000 1.517 6 c CB -0.719 41.836 42.510 0.075 0.000 1.923 6 c HN 1.467 nan 8.230 nan 0.000 0.466 7 G N 3.647 112.433 108.800 -0.023 0.000 2.390 7 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.265 7 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.265 7 G C 0.601 175.472 174.900 -0.047 0.000 0.614 7 G CA 1.361 46.437 45.100 -0.041 0.000 1.967 7 G HN 1.363 nan 8.290 nan 0.000 0.559 8 S N -1.353 114.329 115.700 -0.029 0.000 3.349 8 S HA -0.202 4.268 4.470 -0.000 0.000 0.437 8 S C 0.324 174.889 174.600 -0.058 0.000 0.771 8 S CA 0.522 58.700 58.200 -0.036 0.000 1.354 8 S CB -1.208 61.965 63.200 -0.044 0.000 1.126 8 S HN 0.669 nan 8.310 nan 0.000 0.687 9 I N 5.244 125.799 120.570 -0.025 0.000 2.404 9 I HA 0.402 4.572 4.170 -0.000 0.000 0.293 9 I C 0.375 176.481 176.117 -0.019 0.000 0.992 9 I CA -1.185 60.104 61.300 -0.018 0.000 1.149 9 I CB 2.004 40.061 38.000 0.094 0.000 1.315 9 I HN 0.256 nan 8.210 nan 0.000 0.446 10 V N 8.049 127.895 119.914 -0.114 0.000 2.470 10 V HA 0.159 4.279 4.120 -0.000 0.000 0.276 10 V C -2.033 174.136 176.094 0.124 0.000 1.040 10 V CA -1.310 60.935 62.300 -0.090 0.000 1.008 10 V CB 0.275 31.855 31.823 -0.404 0.000 0.990 10 V HN 0.573 nan 8.190 nan 0.000 0.477 11 P HA 0.300 nan 4.420 nan 0.000 0.274 11 P C 0.658 177.992 177.300 0.056 0.000 1.237 11 P CA -0.479 62.683 63.100 0.103 0.000 0.793 11 P CB 0.772 32.494 31.700 0.037 0.000 0.977 12 R N 1.599 122.041 120.500 -0.097 0.000 2.096 12 R HA -0.209 4.131 4.340 -0.000 0.000 0.240 12 R C 2.293 178.250 176.300 -0.572 0.000 1.139 12 R CA 1.869 57.616 56.100 -0.589 0.000 0.952 12 R CB -0.606 29.453 30.300 -0.403 0.000 0.854 12 R HN 0.570 nan 8.270 nan 0.000 0.436 13 R N 0.822 121.162 120.500 -0.266 0.000 2.139 13 R HA -0.143 4.197 4.340 -0.000 0.000 0.243 13 R C 1.810 178.036 176.300 -0.124 0.000 1.145 13 R CA 1.510 57.502 56.100 -0.180 0.000 0.976 13 R CB -0.441 29.802 30.300 -0.095 0.000 0.866 13 R HN 0.315 nan 8.270 nan 0.000 0.449 14 E N 0.945 121.110 120.200 -0.058 0.000 2.072 14 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 14 E C 1.409 178.100 176.600 0.151 0.000 0.982 14 E CA 1.121 57.551 56.400 0.050 0.000 0.803 14 E CB -0.015 29.736 29.700 0.086 0.000 0.755 14 E HN 0.674 nan 8.360 nan 0.000 0.453 15 W N 0.336 121.691 121.300 0.091 0.000 3.391 15 W HA 0.355 5.015 4.660 -0.000 0.000 0.372 15 W C -0.132 176.433 176.519 0.076 0.000 1.171 15 W CA -0.603 56.820 57.345 0.130 0.000 1.862 15 W CB -0.629 28.980 29.460 0.248 0.000 1.048 15 W HN -0.003 nan 8.180 nan 0.000 0.726 16 R N 1.126 121.608 120.500 -0.029 0.000 3.416 16 R HA -0.205 4.135 4.340 -0.000 0.000 0.263 16 R C 0.356 176.524 176.300 -0.220 0.000 1.053 16 R CA 0.629 56.676 56.100 -0.089 0.000 0.705 16 R CB -1.380 28.938 30.300 0.030 0.000 1.124 16 R HN 0.327 nan 8.270 nan 0.000 0.444 17 A N 0.519 122.946 122.820 -0.655 0.000 2.346 17 A HA 0.471 4.791 4.320 -0.000 0.000 0.252 17 A C 0.553 177.925 177.584 -0.352 0.000 1.089 17 A CA -0.243 51.312 52.037 -0.802 0.000 0.797 17 A CB 0.409 18.449 19.000 -1.600 0.000 1.047 17 A HN 0.333 nan 8.150 nan 0.000 0.494 18 L N 0.375 121.476 121.223 -0.202 0.000 2.416 18 L HA 0.531 4.871 4.340 -0.000 0.000 0.262 18 L C 0.983 177.793 176.870 -0.100 0.000 1.093 18 L CA -0.639 54.141 54.840 -0.100 0.000 0.801 18 L CB 1.093 43.137 42.059 -0.025 0.000 1.191 18 L HN 0.802 nan 8.230 nan 0.000 0.459 19 A N 1.466 124.247 122.820 -0.066 0.000 2.520 19 A HA 0.231 4.551 4.320 -0.000 0.000 0.245 19 A C 0.304 177.874 177.584 -0.023 0.000 1.072 19 A CA 0.077 52.083 52.037 -0.052 0.000 0.761 19 A CB 0.290 19.269 19.000 -0.036 0.000 1.004 19 A HN 0.643 nan 8.150 nan 0.000 0.499 20 S N 1.230 116.918 115.700 -0.020 0.000 2.592 20 S HA 0.273 4.743 4.470 -0.000 0.000 0.271 20 S C 0.409 175.016 174.600 0.010 0.000 1.326 20 S CA -0.110 58.095 58.200 0.009 0.000 1.024 20 S CB 0.389 63.594 63.200 0.009 0.000 0.921 20 S HN 0.670 nan 8.310 nan 0.000 0.527 21 E N 1.303 121.518 120.200 0.024 0.000 3.029 21 E HA 0.215 4.565 4.350 -0.000 0.000 0.196 21 E C -1.082 175.530 176.600 0.021 0.000 0.973 21 E CA -0.311 56.101 56.400 0.019 0.000 1.242 21 E CB 0.454 30.168 29.700 0.023 0.000 1.056 21 E HN 0.528 nan 8.360 nan 0.000 0.469 22 c N 1.986 120.598 118.600 0.021 0.000 2.415 22 c HA 0.273 4.843 4.570 -0.000 0.000 0.369 22 c C 1.637 175.733 174.090 0.010 0.000 1.279 22 c CA -0.532 55.806 56.329 0.015 0.000 1.886 22 c CB 0.029 42.548 42.510 0.015 0.000 2.468 22 c HN 0.528 nan 8.230 nan 0.000 0.553 23 R N 1.072 121.575 120.500 0.006 0.000 2.437 23 R HA 0.197 4.537 4.340 -0.000 0.000 0.257 23 R C -0.208 176.096 176.300 0.008 0.000 0.927 23 R CA -0.061 56.044 56.100 0.007 0.000 1.078 23 R CB 0.267 30.571 30.300 0.007 0.000 1.161 23 R HN 0.714 nan 8.270 nan 0.000 0.529 24 E N 2.412 122.614 120.200 0.005 0.000 2.290 24 E HA 0.153 4.503 4.350 -0.000 0.000 0.277 24 E C -0.388 176.223 176.600 0.019 0.000 1.035 24 E CA -0.321 56.083 56.400 0.007 0.000 0.873 24 E CB 0.979 30.677 29.700 -0.003 0.000 1.029 24 E HN 0.044 nan 8.360 nan 0.000 0.419 25 R N 2.043 122.558 120.500 0.025 0.000 2.528 25 R HA 0.346 4.686 4.340 -0.000 0.000 0.271 25 R C -0.392 175.938 176.300 0.050 0.000 1.056 25 R CA -0.857 55.267 56.100 0.039 0.000 1.117 25 R CB 0.603 30.925 30.300 0.036 0.000 1.085 25 R HN 0.335 nan 8.270 nan 0.000 0.530 26 L N 0.270 121.535 121.223 0.070 0.000 2.307 26 L HA 0.204 4.544 4.340 -0.000 0.000 0.284 26 L C 0.191 177.112 176.870 0.086 0.000 1.023 26 L CA 0.111 55.005 54.840 0.090 0.000 0.810 26 L CB 1.861 43.996 42.059 0.126 0.000 1.231 26 L HN 0.499 nan 8.230 nan 0.000 0.423 27 T N 5.636 120.238 114.554 0.080 0.000 2.848 27 T HA 0.245 4.594 4.350 -0.000 0.000 0.283 27 T C 0.519 175.266 174.700 0.079 0.000 0.919 27 T CA -0.172 61.969 62.100 0.068 0.000 1.071 27 T CB -0.602 68.299 68.868 0.054 0.000 0.912 27 T HN 0.531 nan 8.240 nan 0.000 0.570 28 R N 4.642 125.185 120.500 0.072 0.000 2.539 28 R HA 0.401 4.741 4.340 -0.000 0.000 0.275 28 R C -2.055 174.273 176.300 0.047 0.000 1.077 28 R CA -1.328 54.812 56.100 0.067 0.000 1.097 28 R CB 0.233 30.566 30.300 0.055 0.000 1.018 28 R HN 0.461 nan 8.270 nan 0.000 0.483 29 P HA 0.168 nan 4.420 nan 0.000 0.281 29 P C -0.988 176.357 177.300 0.076 0.000 1.249 29 P CA -0.578 62.549 63.100 0.046 0.000 0.810 29 P CB 0.882 32.597 31.700 0.025 0.000 1.008 30 V N 3.051 123.026 119.914 0.102 0.000 2.509 30 V HA 0.274 4.394 4.120 -0.000 0.000 0.284 30 V C 1.783 177.959 176.094 0.136 0.000 1.047 30 V CA -0.189 62.201 62.300 0.150 0.000 0.952 30 V CB 1.182 33.127 31.823 0.204 0.000 0.988 30 V HN 0.618 nan 8.190 nan 0.000 0.469 31 R N 3.101 123.673 120.500 0.119 0.000 2.128 31 R HA 0.127 4.467 4.340 -0.000 0.000 0.211 31 R C -0.237 176.016 176.300 -0.079 0.000 1.067 31 R CA 0.482 56.548 56.100 -0.057 0.000 1.010 31 R CB 0.209 30.333 30.300 -0.293 0.000 0.922 31 R HN 0.631 nan 8.270 nan 0.000 0.457 32 Y N -0.490 119.989 120.300 0.299 0.000 2.496 32 Y HA 0.510 5.060 4.550 -0.000 0.000 0.331 32 Y C -0.508 175.595 175.900 0.338 0.000 1.140 32 Y CA -1.033 57.282 58.100 0.360 0.000 1.166 32 Y CB 2.120 40.864 38.460 0.473 0.000 1.249 32 Y HN -0.337 nan 8.280 nan 0.000 0.479 33 V N 2.910 123.127 119.914 0.505 0.000 2.524 33 V HA 0.326 4.446 4.120 -0.000 0.000 0.297 33 V C -1.048 175.247 176.094 0.336 0.000 1.035 33 V CA -0.893 61.632 62.300 0.374 0.000 0.867 33 V CB 1.606 33.630 31.823 0.336 0.000 1.004 33 V HN 0.536 nan 8.190 nan 0.000 0.426 34 V N 5.933 126.004 119.914 0.262 0.000 2.350 34 V HA 0.422 4.542 4.120 -0.000 0.000 0.276 34 V C 0.081 176.253 176.094 0.130 0.000 1.028 34 V CA -0.602 61.817 62.300 0.198 0.000 0.860 34 V CB 1.573 33.545 31.823 0.249 0.000 0.990 34 V HN 0.571 nan 8.190 nan 0.000 0.453 35 V N 5.313 125.304 119.914 0.127 0.000 2.465 35 V HA 0.678 4.798 4.120 -0.000 0.000 0.279 35 V C 0.446 176.562 176.094 0.036 0.000 1.045 35 V CA 0.101 62.451 62.300 0.084 0.000 0.938 35 V CB 1.465 33.294 31.823 0.010 0.000 0.986 35 V HN 1.095 nan 8.190 nan 0.000 0.467 36 S N 3.181 118.897 115.700 0.028 0.000 2.840 36 S HA 0.764 5.234 4.470 -0.000 0.000 0.307 36 S C -0.881 173.818 174.600 0.164 0.000 1.180 36 S CA -0.883 57.343 58.200 0.042 0.000 0.846 36 S CB 2.056 65.189 63.200 -0.113 0.000 1.233 36 S HN 1.030 nan 8.310 nan 0.000 0.548 37 H N -2.271 116.854 119.070 0.093 0.000 2.865 37 H HA 0.573 5.129 4.556 0.000 0.000 0.362 37 H C 0.696 176.111 175.328 0.145 0.000 1.114 37 H CA -0.449 55.697 56.048 0.163 0.000 1.208 37 H CB 1.578 31.521 29.762 0.302 0.000 1.727 37 H HN 0.697 nan 8.280 nan 0.000 0.534 38 T N 0.535 115.123 114.554 0.057 0.000 2.977 38 T HA -0.010 4.339 4.350 -0.000 0.000 0.271 38 T C 1.687 176.307 174.700 -0.133 0.000 1.105 38 T CA 0.684 62.813 62.100 0.047 0.000 1.116 38 T CB -0.456 68.443 68.868 0.053 0.000 0.878 38 T HN 1.410 nan 8.240 nan 0.000 0.509 39 A N 0.193 122.726 122.820 -0.479 0.000 2.861 39 A HA -0.007 4.313 4.320 -0.000 0.000 0.261 39 A C 1.044 178.484 177.584 -0.241 0.000 1.351 39 A CA 1.277 52.984 52.037 -0.549 0.000 0.904 39 A CB -2.245 16.495 19.000 -0.433 0.000 1.076 39 A HN 1.216 nan 8.150 nan 0.000 0.729 40 G N -1.130 107.569 108.800 -0.169 0.000 2.641 40 G HA2 0.576 4.536 3.960 -0.000 0.000 0.239 40 G HA3 0.576 4.536 3.960 -0.000 0.000 0.239 40 G C 0.205 175.035 174.900 -0.117 0.000 1.402 40 G CA 0.356 45.378 45.100 -0.130 0.000 1.046 40 G HN 0.862 nan 8.290 nan 0.000 0.565 41 S N 0.261 115.890 115.700 -0.119 0.000 2.580 41 S HA 0.327 4.797 4.470 -0.000 0.000 0.274 41 S C 0.062 174.596 174.600 -0.111 0.000 1.329 41 S CA -0.537 57.577 58.200 -0.142 0.000 1.036 41 S CB 0.475 63.570 63.200 -0.174 0.000 0.919 41 S HN 0.694 nan 8.310 nan 0.000 0.515 42 H N -0.931 118.074 119.070 -0.109 0.000 2.559 42 H HA 0.741 5.297 4.556 0.000 0.000 0.343 42 H C -0.425 174.870 175.328 -0.054 0.000 1.209 42 H CA -1.101 54.901 56.048 -0.078 0.000 1.287 42 H CB 0.611 30.327 29.762 -0.076 0.000 1.650 42 H HN 0.766 nan 8.280 nan 0.000 0.567 43 c N 1.017 119.674 118.600 0.095 0.000 2.985 43 c HA 0.299 4.869 4.570 -0.000 0.000 0.314 43 c C 0.239 174.383 174.090 0.090 0.000 1.215 43 c CA -0.549 55.797 56.329 0.029 0.000 1.414 43 c CB 1.672 44.156 42.510 -0.044 0.000 1.842 43 c HN 0.978 nan 8.230 nan 0.000 0.477 44 D N 0.304 120.751 120.400 0.078 0.000 2.474 44 D HA 0.180 4.820 4.640 -0.000 0.000 0.213 44 D C 0.582 176.920 176.300 0.063 0.000 1.120 44 D CA 0.488 54.538 54.000 0.083 0.000 0.836 44 D CB 0.185 41.039 40.800 0.090 0.000 1.019 44 D HN 0.882 nan 8.370 nan 0.000 0.507 45 T N -3.370 111.214 114.554 0.051 0.000 2.932 45 T HA 0.509 4.859 4.350 -0.000 0.000 0.289 45 T C -2.252 172.491 174.700 0.072 0.000 1.039 45 T CA -1.980 60.153 62.100 0.054 0.000 1.024 45 T CB 2.613 71.506 68.868 0.041 0.000 1.090 45 T HN -0.406 nan 8.240 nan 0.000 0.496 46 P HA 0.018 nan 4.420 nan 0.000 0.218 46 P C 1.593 178.974 177.300 0.135 0.000 1.149 46 P CA 1.225 64.416 63.100 0.152 0.000 0.817 46 P CB -0.176 31.595 31.700 0.119 0.000 0.785 47 A N 0.127 122.997 122.820 0.084 0.000 1.902 47 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 47 A C 2.341 179.952 177.584 0.045 0.000 1.181 47 A CA 2.332 54.410 52.037 0.068 0.000 0.623 47 A CB -1.544 17.484 19.000 0.047 0.000 0.818 47 A HN 0.337 nan 8.150 nan 0.000 0.443 48 S N -1.422 114.292 115.700 0.023 0.000 2.414 48 S HA -0.126 4.344 4.470 -0.000 0.000 0.227 48 S C 1.756 176.324 174.600 -0.053 0.000 1.022 48 S CA 1.164 59.357 58.200 -0.013 0.000 0.958 48 S CB -1.035 62.153 63.200 -0.019 0.000 0.797 48 S HN 0.525 nan 8.310 nan 0.000 0.493 49 c N 1.732 120.296 118.600 -0.060 0.000 2.500 49 c HA 0.487 5.057 4.570 -0.000 0.000 0.273 49 c C 3.003 176.885 174.090 -0.346 0.000 1.428 49 c CA 0.197 56.392 56.329 -0.222 0.000 1.766 49 c CB -1.561 40.822 42.510 -0.211 0.000 1.817 49 c HN 0.764 nan 8.230 nan 0.000 0.543 50 A N -0.506 122.277 122.820 -0.062 0.000 1.903 50 A HA -0.099 4.221 4.320 -0.000 0.000 0.213 50 A C 2.227 179.832 177.584 0.035 0.000 1.185 50 A CA 0.990 53.076 52.037 0.081 0.000 0.628 50 A CB -0.396 18.741 19.000 0.228 0.000 0.830 50 A HN 0.512 nan 8.150 nan 0.000 0.446 51 Q N -0.792 119.012 119.800 0.007 0.000 2.123 51 Q HA -0.170 4.170 4.340 -0.000 0.000 0.199 51 Q C 2.115 178.084 176.000 -0.053 0.000 0.966 51 Q CA 1.682 57.489 55.803 0.006 0.000 0.845 51 Q CB -0.191 28.548 28.738 0.001 0.000 0.907 51 Q HN 0.719 nan 8.270 nan 0.000 0.439 52 Q N 0.197 119.921 119.800 -0.127 0.000 2.230 52 Q HA 0.011 4.351 4.340 -0.000 0.000 0.202 52 Q C 1.675 177.533 176.000 -0.237 0.000 0.963 52 Q CA 1.317 57.019 55.803 -0.168 0.000 0.866 52 Q CB -0.217 28.409 28.738 -0.187 0.000 0.931 52 Q HN 0.314 nan 8.270 nan 0.000 0.452 53 A N 0.048 122.651 122.820 -0.362 0.000 1.855 53 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 53 A C 2.031 179.436 177.584 -0.299 0.000 1.191 53 A CA 1.493 53.188 52.037 -0.571 0.000 0.613 53 A CB -0.655 17.715 19.000 -1.049 0.000 0.829 53 A HN 0.491 nan 8.150 nan 0.000 0.442 54 Q N -0.321 119.489 119.800 0.016 0.000 2.133 54 Q HA -0.249 4.091 4.340 -0.000 0.000 0.208 54 Q C 1.935 177.995 176.000 0.099 0.000 0.991 54 Q CA 1.790 57.736 55.803 0.238 0.000 0.867 54 Q CB -0.262 28.601 28.738 0.208 0.000 0.911 54 Q HN 0.652 nan 8.270 nan 0.000 0.417 55 N N -0.332 118.373 118.700 0.008 0.000 2.069 55 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 55 N C 1.826 177.333 175.510 -0.005 0.000 1.031 55 N CA 1.304 54.350 53.050 -0.006 0.000 0.852 55 N CB -0.499 37.957 38.487 -0.050 0.000 1.018 55 N HN 0.073 nan 8.380 nan 0.000 0.423 56 V N 1.414 121.284 119.914 -0.073 0.000 2.343 56 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 56 V C 2.542 178.500 176.094 -0.226 0.000 1.051 56 V CA 1.598 63.817 62.300 -0.136 0.000 1.036 56 V CB -0.585 31.143 31.823 -0.158 0.000 0.654 56 V HN 0.387 nan 8.190 nan 0.000 0.451 57 Q N 0.404 120.160 119.800 -0.073 0.000 2.079 57 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 57 Q C 2.507 178.563 176.000 0.093 0.000 0.974 57 Q CA 2.069 57.900 55.803 0.047 0.000 0.840 57 Q CB -0.123 28.792 28.738 0.294 0.000 0.898 57 Q HN 0.782 nan 8.270 nan 0.000 0.430 58 S N -0.396 115.369 115.700 0.108 0.000 2.382 58 S HA -0.215 4.255 4.470 -0.000 0.000 0.228 58 S C 1.895 176.556 174.600 0.102 0.000 1.027 58 S CA 1.125 59.383 58.200 0.096 0.000 0.991 58 S CB -0.850 62.404 63.200 0.090 0.000 0.823 58 S HN 0.603 nan 8.310 nan 0.000 0.469 59 Y N 2.374 122.675 120.300 0.002 0.000 2.274 59 Y HA -0.085 4.465 4.550 -0.000 0.000 0.290 59 Y C 2.226 178.150 175.900 0.040 0.000 1.145 59 Y CA 1.812 59.919 58.100 0.013 0.000 1.203 59 Y CB -0.663 37.814 38.460 0.028 0.000 0.984 59 Y HN 0.347 nan 8.280 nan 0.000 0.533 60 H N -1.549 117.358 119.070 -0.270 0.000 2.436 60 H HA 0.011 4.567 4.556 -0.000 0.000 0.294 60 H C 2.337 177.465 175.328 -0.333 0.000 1.048 60 H CA 1.563 57.340 56.048 -0.453 0.000 1.353 60 H CB -0.461 29.235 29.762 -0.110 0.000 1.414 60 H HN 0.283 nan 8.280 nan 0.000 0.536 61 V N 0.564 120.477 119.914 -0.002 0.000 2.374 61 V HA -0.069 4.051 4.120 -0.000 0.000 0.241 61 V C 2.375 178.438 176.094 -0.051 0.000 1.034 61 V CA 1.193 63.496 62.300 0.005 0.000 1.037 61 V CB -0.015 31.844 31.823 0.061 0.000 0.682 61 V HN 0.291 nan 8.190 nan 0.000 0.463 62 R N 0.658 121.130 120.500 -0.047 0.000 2.052 62 R HA -0.012 4.328 4.340 -0.000 0.000 0.226 62 R C 2.088 178.327 176.300 -0.101 0.000 1.145 62 R CA 1.366 57.439 56.100 -0.046 0.000 0.952 62 R CB -0.807 29.488 30.300 -0.007 0.000 0.847 62 R HN 0.482 nan 8.270 nan 0.000 0.431 63 N N 1.096 119.703 118.700 -0.155 0.000 2.109 63 N HA -0.039 4.701 4.740 -0.000 0.000 0.188 63 N C 1.985 177.274 175.510 -0.368 0.000 1.034 63 N CA 1.011 53.929 53.050 -0.220 0.000 0.846 63 N CB -0.210 38.172 38.487 -0.177 0.000 1.010 63 N HN 0.145 nan 8.380 nan 0.000 0.425 64 L N -0.062 120.780 121.223 -0.635 0.000 2.492 64 L HA 0.171 4.511 4.340 -0.000 0.000 0.223 64 L C 0.872 177.400 176.870 -0.569 0.000 1.132 64 L CA 0.212 54.577 54.840 -0.792 0.000 0.850 64 L CB -0.426 40.731 42.059 -1.503 0.000 0.966 64 L HN 0.237 nan 8.230 nan 0.000 0.454 65 G N -0.653 107.948 108.800 -0.332 0.000 2.221 65 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.265 65 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.265 65 G C -0.277 174.679 174.900 0.092 0.000 1.041 65 G CA -0.249 44.792 45.100 -0.098 0.000 0.807 65 G HN 0.162 nan 8.290 nan 0.000 0.502 66 W N -1.224 120.032 121.300 -0.074 0.000 2.415 66 W HA 0.555 5.215 4.660 0.000 0.000 0.355 66 W C 1.898 178.405 176.519 -0.021 0.000 1.161 66 W CA -1.231 56.080 57.345 -0.056 0.000 1.315 66 W CB -0.048 29.363 29.460 -0.082 0.000 1.261 66 W HN 0.521 nan 8.180 nan 0.000 0.636 67 c N -1.342 117.389 118.600 0.218 0.000 2.432 67 c HA 0.008 4.578 4.570 -0.000 0.000 0.282 67 c C 0.365 174.530 174.090 0.125 0.000 1.388 67 c CA 0.998 57.401 56.329 0.123 0.000 1.777 67 c CB -1.191 41.360 42.510 0.069 0.000 1.882 67 c HN 0.610 nan 8.230 nan 0.000 0.520 68 D N -2.088 118.421 120.400 0.182 0.000 2.764 68 D HA 0.229 4.869 4.640 -0.000 0.000 0.293 68 D C -0.979 175.475 176.300 0.258 0.000 1.287 68 D CA -0.275 53.830 54.000 0.175 0.000 0.768 68 D CB 1.281 42.150 40.800 0.115 0.000 1.288 68 D HN 0.195 nan 8.370 nan 0.000 0.426 69 V N 1.907 121.966 119.914 0.242 0.000 2.625 69 V HA 0.335 4.455 4.120 -0.000 0.000 0.305 69 V C 1.581 177.824 176.094 0.248 0.000 1.055 69 V CA 1.601 64.043 62.300 0.236 0.000 1.209 69 V CB 0.582 32.506 31.823 0.169 0.000 0.877 69 V HN 0.723 nan 8.190 nan 0.000 0.489 70 G N 5.842 114.881 108.800 0.399 0.000 2.479 70 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.220 70 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.220 70 G C 0.398 175.278 174.900 -0.034 0.000 1.115 70 G CA 0.539 45.699 45.100 0.101 0.000 0.757 70 G HN 0.772 nan 8.290 nan 0.000 0.560 71 Y N -0.608 119.811 120.300 0.199 0.000 2.335 71 Y HA 0.276 4.826 4.550 -0.000 0.000 0.323 71 Y C 1.410 177.287 175.900 -0.038 0.000 1.224 71 Y CA -0.753 57.384 58.100 0.062 0.000 1.241 71 Y CB 1.126 39.612 38.460 0.044 0.000 1.235 71 Y HN -0.068 nan 8.280 nan 0.000 0.492 72 N N 0.637 119.361 118.700 0.040 0.000 2.250 72 N HA 0.062 4.802 4.740 -0.000 0.000 0.181 72 N C -1.138 174.137 175.510 -0.392 0.000 1.017 72 N CA 0.838 53.757 53.050 -0.219 0.000 0.866 72 N CB 0.229 38.581 38.487 -0.225 0.000 0.985 72 N HN 0.357 nan 8.380 nan 0.000 0.429 73 F N -0.289 119.596 119.950 -0.107 0.000 2.608 73 F HA 0.443 4.970 4.527 -0.000 0.000 0.309 73 F C -1.192 174.530 175.800 -0.130 0.000 1.103 73 F CA -1.002 56.916 58.000 -0.136 0.000 0.954 73 F CB 1.631 40.479 39.000 -0.254 0.000 1.267 73 F HN -0.289 nan 8.300 nan 0.000 0.444 74 L N 3.842 125.109 121.223 0.073 0.000 2.329 74 L HA 0.647 4.987 4.340 -0.000 0.000 0.279 74 L C -0.999 175.815 176.870 -0.094 0.000 1.014 74 L CA -0.622 54.160 54.840 -0.095 0.000 0.814 74 L CB 1.671 43.626 42.059 -0.174 0.000 1.257 74 L HN 0.358 nan 8.230 nan 0.000 0.424 75 I N 1.563 121.981 120.570 -0.253 0.000 2.441 75 I HA 0.643 4.813 4.170 -0.000 0.000 0.295 75 I C 0.623 176.621 176.117 -0.199 0.000 0.994 75 I CA -0.056 61.060 61.300 -0.307 0.000 1.144 75 I CB 1.751 39.262 38.000 -0.816 0.000 1.314 75 I HN 0.560 nan 8.210 nan 0.000 0.445 76 G N 3.043 111.816 108.800 -0.045 0.000 2.441 76 G HA2 0.438 4.398 3.960 -0.000 0.000 0.334 76 G HA3 0.438 4.398 3.960 -0.000 0.000 0.334 76 G C 0.128 175.050 174.900 0.037 0.000 1.161 76 G CA -0.400 44.694 45.100 -0.009 0.000 0.935 76 G HN 0.693 nan 8.290 nan 0.000 0.488 77 E N -0.028 120.222 120.200 0.084 0.000 2.502 77 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 77 E C 0.801 177.452 176.600 0.084 0.000 1.062 77 E CA 0.384 56.847 56.400 0.106 0.000 0.867 77 E CB 0.360 30.150 29.700 0.151 0.000 0.888 77 E HN 0.642 nan 8.360 nan 0.000 0.510 78 D N -0.257 120.194 120.400 0.083 0.000 2.349 78 D HA -0.008 4.631 4.640 -0.000 0.000 0.224 78 D C 1.237 177.576 176.300 0.065 0.000 1.029 78 D CA 0.598 54.647 54.000 0.082 0.000 0.879 78 D CB -0.034 40.832 40.800 0.110 0.000 0.906 78 D HN 0.120 nan 8.370 nan 0.000 0.528 79 G N 0.048 108.880 108.800 0.054 0.000 2.160 79 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 79 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 79 G C -0.219 174.682 174.900 0.001 0.000 1.022 79 G CA 0.350 45.464 45.100 0.023 0.000 0.741 79 G HN 0.417 nan 8.290 nan 0.000 0.508 80 L N -0.588 120.650 121.223 0.026 0.000 2.370 80 L HA 0.707 5.047 4.340 -0.000 0.000 0.266 80 L C 0.295 177.139 176.870 -0.043 0.000 1.002 80 L CA -1.496 53.318 54.840 -0.045 0.000 0.818 80 L CB 2.282 44.279 42.059 -0.104 0.000 1.325 80 L HN -0.090 nan 8.230 nan 0.000 0.418 81 V N 1.593 121.419 119.914 -0.146 0.000 2.439 81 V HA 0.317 4.437 4.120 -0.000 0.000 0.282 81 V C -0.848 175.159 176.094 -0.145 0.000 1.039 81 V CA -0.431 61.803 62.300 -0.109 0.000 0.913 81 V CB 1.057 32.755 31.823 -0.208 0.000 0.983 81 V HN 0.372 nan 8.190 nan 0.000 0.460 82 Y N 2.069 122.349 120.300 -0.033 0.000 2.360 82 Y HA 0.385 4.935 4.550 -0.000 0.000 0.337 82 Y C 0.510 176.507 175.900 0.162 0.000 1.039 82 Y CA -0.858 57.230 58.100 -0.020 0.000 1.109 82 Y CB 1.279 39.532 38.460 -0.345 0.000 1.201 82 Y HN 0.665 nan 8.280 nan 0.000 0.458 83 E N 2.035 122.478 120.200 0.404 0.000 2.259 83 E HA 0.415 4.765 4.350 -0.000 0.000 0.281 83 E C -0.049 176.755 176.600 0.339 0.000 1.037 83 E CA 0.002 56.577 56.400 0.291 0.000 0.854 83 E CB 0.692 30.532 29.700 0.233 0.000 1.051 83 E HN 0.946 nan 8.360 nan 0.000 0.409 84 G N 4.148 112.953 108.800 0.008 0.000 2.930 84 G HA2 0.028 3.988 3.960 -0.000 0.000 0.209 84 G HA3 0.028 3.988 3.960 -0.000 0.000 0.209 84 G C 0.832 175.715 174.900 -0.029 0.000 2.018 84 G CA -0.308 44.870 45.100 0.130 0.000 0.751 84 G HN 0.540 nan 8.290 nan 0.000 0.770 85 R N 0.368 120.799 120.500 -0.116 0.000 2.275 85 R HA 0.271 4.611 4.340 -0.000 0.000 0.199 85 R C 1.392 177.539 176.300 -0.256 0.000 0.989 85 R CA 0.584 56.613 56.100 -0.118 0.000 1.016 85 R CB -0.159 30.111 30.300 -0.051 0.000 0.918 85 R HN 0.719 nan 8.270 nan 0.000 0.473 86 G N 0.416 108.856 108.800 -0.599 0.000 2.645 86 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.239 86 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.239 86 G C -0.040 174.534 174.900 -0.543 0.000 1.331 86 G CA -0.014 44.589 45.100 -0.828 0.000 0.890 86 G HN 0.459 nan 8.290 nan 0.000 0.572 87 W N 0.303 121.551 121.300 -0.087 0.000 3.047 87 W HA 0.244 4.904 4.660 0.000 0.000 0.250 87 W C 2.300 178.840 176.519 0.035 0.000 1.314 87 W CA 0.413 57.791 57.345 0.055 0.000 1.540 87 W CB 0.153 29.685 29.460 0.121 0.000 1.127 87 W HN 0.429 nan 8.180 nan 0.000 0.679 88 N N -0.378 118.434 118.700 0.187 0.000 2.382 88 N HA 0.075 4.815 4.740 -0.000 0.000 0.200 88 N C -0.231 175.326 175.510 0.079 0.000 1.122 88 N CA 0.232 53.362 53.050 0.135 0.000 0.870 88 N CB 0.537 39.095 38.487 0.117 0.000 1.176 88 N HN -0.063 nan 8.380 nan 0.000 0.474 89 I N 2.652 123.246 120.570 0.040 0.000 2.352 89 I HA 0.046 4.216 4.170 -0.000 0.000 0.290 89 I C 0.778 176.916 176.117 0.035 0.000 1.036 89 I CA -0.571 60.745 61.300 0.027 0.000 1.336 89 I CB 0.707 38.710 38.000 0.005 0.000 1.407 89 I HN -0.111 nan 8.210 nan 0.000 0.497 90 K N 5.267 125.695 120.400 0.047 0.000 2.511 90 K HA 0.171 4.491 4.320 -0.000 0.000 0.280 90 K C 0.423 177.059 176.600 0.061 0.000 1.008 90 K CA 0.058 56.385 56.287 0.066 0.000 1.050 90 K CB 0.293 32.822 32.500 0.048 0.000 0.889 90 K HN 0.826 nan 8.250 nan 0.000 0.484 91 G N 1.801 110.682 108.800 0.135 0.000 2.580 91 G HA2 0.486 4.446 3.960 -0.000 0.000 0.278 91 G HA3 0.486 4.446 3.960 -0.000 0.000 0.278 91 G C -0.935 174.019 174.900 0.090 0.000 1.212 91 G CA -0.464 44.746 45.100 0.182 0.000 0.939 91 G HN 0.723 nan 8.290 nan 0.000 0.513 92 A N -0.039 122.788 122.820 0.013 0.000 2.978 92 A HA 0.600 4.920 4.320 -0.000 0.000 0.341 92 A C 0.136 177.635 177.584 -0.142 0.000 1.105 92 A CA -0.305 51.574 52.037 -0.265 0.000 0.819 92 A CB -0.108 18.515 19.000 -0.629 0.000 1.080 92 A HN 1.003 nan 8.150 nan 0.000 0.476 93 H N -2.162 116.871 119.070 -0.062 0.000 3.436 93 H HA 0.590 5.146 4.556 -0.000 0.000 0.244 93 H C 0.692 176.080 175.328 0.100 0.000 1.009 93 H CA 0.714 56.790 56.048 0.046 0.000 1.129 93 H CB 0.758 30.623 29.762 0.170 0.000 1.473 93 H HN 0.489 nan 8.280 nan 0.000 0.510 94 A N 0.838 123.469 122.820 -0.316 0.000 2.592 94 A HA 0.685 5.005 4.320 -0.000 0.000 0.290 94 A C 0.878 178.476 177.584 0.024 0.000 0.998 94 A CA 0.117 52.142 52.037 -0.019 0.000 0.983 94 A CB -0.295 18.691 19.000 -0.022 0.000 1.240 94 A HN 1.015 nan 8.150 nan 0.000 0.535 95 G N 0.447 109.226 108.800 -0.034 0.000 2.707 95 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.686 95 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.686 95 G C -1.447 173.449 174.900 -0.006 0.000 1.315 95 G CA -0.210 44.894 45.100 0.005 0.000 0.832 95 G HN 0.155 nan 8.290 nan 0.000 0.573 96 P HA -0.082 nan 4.420 nan 0.000 0.220 96 P C 1.615 178.897 177.300 -0.030 0.000 1.148 96 P CA 2.224 65.305 63.100 -0.031 0.000 0.803 96 P CB -0.068 31.614 31.700 -0.031 0.000 0.782 97 T N -2.162 112.392 114.554 0.000 0.000 2.904 97 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 97 T C 1.151 175.683 174.700 -0.280 0.000 1.059 97 T CA 1.216 63.248 62.100 -0.114 0.000 1.137 97 T CB -0.517 68.330 68.868 -0.034 0.000 0.879 97 T HN 0.234 nan 8.240 nan 0.000 0.467 98 W N 0.761 122.007 121.300 -0.091 0.000 2.901 98 W HA 0.360 5.020 4.660 -0.000 0.000 0.281 98 W C 1.870 178.337 176.519 -0.087 0.000 1.167 98 W CA -0.731 56.559 57.345 -0.092 0.000 1.506 98 W CB -0.291 29.116 29.460 -0.088 0.000 0.985 98 W HN 0.041 nan 8.180 nan 0.000 0.590 99 N N 1.234 119.954 118.700 0.034 0.000 2.149 99 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 99 N C -0.878 174.674 175.510 0.070 0.000 1.019 99 N CA 1.583 54.597 53.050 -0.060 0.000 0.857 99 N CB -1.689 36.715 38.487 -0.139 0.000 0.997 99 N HN 0.132 nan 8.380 nan 0.000 0.426 100 P HA 0.086 nan 4.420 nan 0.000 0.249 100 P C 1.011 178.374 177.300 0.104 0.000 1.229 100 P CA 0.693 63.830 63.100 0.062 0.000 0.788 100 P CB 0.040 31.749 31.700 0.016 0.000 1.072 101 I N -3.870 116.784 120.570 0.140 0.000 4.288 101 I HA 0.259 4.429 4.170 -0.000 0.000 0.331 101 I C 0.346 176.676 176.117 0.355 0.000 1.322 101 I CA -0.255 61.165 61.300 0.200 0.000 1.149 101 I CB 0.248 38.321 38.000 0.122 0.000 1.112 101 I HN -0.182 nan 8.210 nan 0.000 0.403 102 S N 0.627 116.572 115.700 0.409 0.000 2.599 102 S HA 0.696 5.166 4.470 -0.000 0.000 0.294 102 S C -0.844 174.021 174.600 0.442 0.000 1.094 102 S CA -0.680 57.823 58.200 0.505 0.000 0.931 102 S CB 2.550 66.136 63.200 0.644 0.000 1.093 102 S HN 0.131 nan 8.310 nan 0.000 0.488 103 I N 1.276 122.053 120.570 0.344 0.000 2.428 103 I HA 0.630 4.800 4.170 -0.000 0.000 0.296 103 I C 0.499 176.599 176.117 -0.029 0.000 0.985 103 I CA -0.010 61.408 61.300 0.197 0.000 1.260 103 I CB 1.289 39.446 38.000 0.262 0.000 1.389 103 I HN 0.961 nan 8.210 nan 0.000 0.484 104 G N 8.366 116.946 108.800 -0.367 0.000 2.533 104 G HA2 0.579 4.539 3.960 -0.000 0.000 0.310 104 G HA3 0.579 4.539 3.960 -0.000 0.000 0.310 104 G C -0.870 173.928 174.900 -0.170 0.000 1.266 104 G CA -0.325 44.393 45.100 -0.636 0.000 0.967 104 G HN 0.499 nan 8.290 nan 0.000 0.493 105 I N 0.172 120.711 120.570 -0.051 0.000 2.404 105 I HA 0.765 4.935 4.170 -0.000 0.000 0.293 105 I C -0.622 175.471 176.117 -0.040 0.000 0.992 105 I CA -1.470 59.829 61.300 -0.002 0.000 1.149 105 I CB 1.202 39.239 38.000 0.062 0.000 1.315 105 I HN 0.261 nan 8.210 nan 0.000 0.446 106 S N 5.365 120.938 115.700 -0.212 0.000 2.513 106 S HA 0.760 5.230 4.470 -0.000 0.000 0.299 106 S C -1.217 173.325 174.600 -0.098 0.000 1.087 106 S CA -0.357 57.678 58.200 -0.276 0.000 1.012 106 S CB 0.903 63.418 63.200 -1.141 0.000 1.044 106 S HN 0.368 nan 8.310 nan 0.000 0.485 107 F N 3.195 123.081 119.950 -0.106 0.000 2.410 107 F HA 0.456 4.983 4.527 -0.000 0.000 0.349 107 F C 0.679 176.570 175.800 0.152 0.000 1.117 107 F CA -0.668 57.339 58.000 0.011 0.000 1.104 107 F CB 1.070 40.020 39.000 -0.084 0.000 1.122 107 F HN 0.459 nan 8.300 nan 0.000 0.483 108 M N 3.778 123.486 119.600 0.180 0.000 2.618 108 M HA 0.426 4.906 4.480 -0.000 0.000 0.322 108 M C 0.427 176.851 176.300 0.206 0.000 1.471 108 M CA 0.451 55.819 55.300 0.113 0.000 1.450 108 M CB -0.516 32.053 32.600 -0.053 0.000 1.444 108 M HN 0.792 nan 8.290 nan 0.000 0.471 109 G N 1.737 110.603 108.800 0.112 0.000 2.341 109 G HA2 0.050 4.009 3.960 -0.000 0.000 0.293 109 G HA3 0.050 4.009 3.960 -0.000 0.000 0.293 109 G C -2.124 172.526 174.900 -0.418 0.000 1.298 109 G CA -0.963 44.008 45.100 -0.215 0.000 0.868 109 G HN 0.469 nan 8.290 nan 0.000 0.540 110 N N -0.426 117.947 118.700 -0.545 0.000 2.518 110 N HA 0.480 5.220 4.740 -0.000 0.000 0.254 110 N C -1.027 174.300 175.510 -0.305 0.000 0.979 110 N CA -0.732 52.161 53.050 -0.261 0.000 0.930 110 N CB 0.790 39.182 38.487 -0.159 0.000 1.152 110 N HN 0.448 nan 8.380 nan 0.000 0.505 111 Y N 3.433 123.935 120.300 0.336 0.000 2.867 111 Y HA 0.248 4.798 4.550 -0.000 0.000 0.351 111 Y C 1.594 177.485 175.900 -0.014 0.000 1.046 111 Y CA -0.436 57.705 58.100 0.068 0.000 1.520 111 Y CB 0.205 38.653 38.460 -0.020 0.000 1.337 111 Y HN 0.420 nan 8.280 nan 0.000 0.525 112 M N 0.107 119.763 119.600 0.093 0.000 2.102 112 M HA -0.060 4.420 4.480 -0.000 0.000 0.259 112 M C 0.968 177.283 176.300 0.025 0.000 1.083 112 M CA 1.508 56.834 55.300 0.043 0.000 1.141 112 M CB -0.407 32.220 32.600 0.044 0.000 1.318 112 M HN 0.393 nan 8.290 nan 0.000 0.421 113 N N 0.259 118.968 118.700 0.016 0.000 2.273 113 N HA 0.153 4.893 4.740 -0.000 0.000 0.231 113 N C -0.301 175.212 175.510 0.005 0.000 1.134 113 N CA 0.061 53.115 53.050 0.007 0.000 0.856 113 N CB 1.286 39.773 38.487 0.000 0.000 1.068 113 N HN 0.227 nan 8.380 nan 0.000 0.510 114 R N 0.843 121.355 120.500 0.020 0.000 2.574 114 R HA 0.392 4.732 4.340 -0.000 0.000 0.288 114 R C -0.948 175.440 176.300 0.146 0.000 1.004 114 R CA -0.512 55.602 56.100 0.023 0.000 0.895 114 R CB 2.283 32.533 30.300 -0.083 0.000 1.191 114 R HN -0.174 nan 8.270 nan 0.000 0.444 115 V N 3.003 122.981 119.914 0.106 0.000 2.617 115 V HA 0.498 4.618 4.120 -0.000 0.000 0.298 115 V C -2.173 174.005 176.094 0.140 0.000 1.048 115 V CA -2.014 60.346 62.300 0.101 0.000 0.964 115 V CB 1.285 33.122 31.823 0.022 0.000 1.004 115 V HN 0.683 nan 8.190 nan 0.000 0.466 116 P HA 0.467 nan 4.420 nan 0.000 0.286 116 P C -2.711 174.625 177.300 0.061 0.000 1.261 116 P CA -1.704 61.425 63.100 0.049 0.000 0.821 116 P CB 0.156 31.758 31.700 -0.164 0.000 1.013 117 P HA 0.132 nan 4.420 nan 0.000 0.272 117 P C -1.920 175.425 177.300 0.074 0.000 1.230 117 P CA -1.121 62.021 63.100 0.070 0.000 0.788 117 P CB -0.504 31.239 31.700 0.071 0.000 0.949 118 P HA -0.154 nan 4.420 nan 0.000 0.217 118 P C 1.322 178.659 177.300 0.062 0.000 1.150 118 P CA 1.467 64.604 63.100 0.062 0.000 0.832 118 P CB -0.133 31.593 31.700 0.042 0.000 0.787 119 R N -0.180 120.350 120.500 0.049 0.000 2.127 119 R HA -0.045 4.295 4.340 -0.000 0.000 0.238 119 R C 2.038 178.361 176.300 0.038 0.000 1.134 119 R CA 1.700 57.821 56.100 0.036 0.000 0.975 119 R CB -1.477 28.841 30.300 0.030 0.000 0.865 119 R HN 0.066 nan 8.270 nan 0.000 0.447 120 A N 1.675 124.534 122.820 0.066 0.000 1.898 120 A HA 0.077 4.397 4.320 -0.000 0.000 0.214 120 A C 2.250 179.912 177.584 0.130 0.000 1.183 120 A CA 0.676 52.746 52.037 0.055 0.000 0.622 120 A CB -0.304 18.749 19.000 0.089 0.000 0.824 120 A HN 0.258 nan 8.150 nan 0.000 0.444 121 L N -1.193 120.165 121.223 0.226 0.000 2.141 121 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 121 L C 2.748 179.719 176.870 0.169 0.000 1.094 121 L CA 1.375 56.420 54.840 0.342 0.000 0.763 121 L CB -0.330 41.908 42.059 0.299 0.000 0.908 121 L HN 0.383 nan 8.230 nan 0.000 0.437 122 R N -0.025 120.516 120.500 0.069 0.000 2.066 122 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 122 R C 2.395 178.666 176.300 -0.048 0.000 1.131 122 R CA 1.399 57.492 56.100 -0.011 0.000 0.955 122 R CB -0.298 29.998 30.300 -0.006 0.000 0.851 122 R HN 0.326 nan 8.270 nan 0.000 0.432 123 A N 0.412 123.209 122.820 -0.038 0.000 1.940 123 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 123 A C 2.264 179.781 177.584 -0.113 0.000 1.176 123 A CA 1.769 53.758 52.037 -0.080 0.000 0.631 123 A CB -0.730 18.219 19.000 -0.086 0.000 0.814 123 A HN 0.518 nan 8.150 nan 0.000 0.446 124 A N -0.738 122.039 122.820 -0.070 0.000 1.873 124 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 124 A C 2.121 179.632 177.584 -0.122 0.000 1.186 124 A CA 1.575 53.590 52.037 -0.036 0.000 0.616 124 A CB -0.573 18.602 19.000 0.292 0.000 0.823 124 A HN 0.621 nan 8.150 nan 0.000 0.442 125 Q N -0.661 118.988 119.800 -0.252 0.000 2.124 125 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 125 Q C 2.028 177.896 176.000 -0.220 0.000 0.977 125 Q CA 1.603 57.170 55.803 -0.394 0.000 0.850 125 Q CB -0.293 28.139 28.738 -0.510 0.000 0.901 125 Q HN 0.813 nan 8.270 nan 0.000 0.429 126 N N 0.621 119.224 118.700 -0.163 0.000 2.244 126 N HA -0.181 4.559 4.740 -0.000 0.000 0.183 126 N C 1.587 177.027 175.510 -0.117 0.000 1.016 126 N CA 0.609 53.586 53.050 -0.121 0.000 0.866 126 N CB -0.089 38.339 38.487 -0.098 0.000 0.980 126 N HN 0.187 nan 8.380 nan 0.000 0.430 127 L N 0.267 121.405 121.223 -0.142 0.000 2.056 127 L HA 0.076 4.416 4.340 -0.000 0.000 0.207 127 L C 1.792 178.638 176.870 -0.040 0.000 1.078 127 L CA 1.435 56.185 54.840 -0.150 0.000 0.749 127 L CB -0.429 41.444 42.059 -0.309 0.000 0.901 127 L HN 0.273 nan 8.230 nan 0.000 0.433 128 L N -0.577 120.585 121.223 -0.101 0.000 2.362 128 L HA -0.069 4.271 4.340 -0.000 0.000 0.219 128 L C 2.576 179.315 176.870 -0.219 0.000 1.134 128 L CA 0.721 55.445 54.840 -0.194 0.000 0.807 128 L CB -0.952 40.910 42.059 -0.328 0.000 0.927 128 L HN 0.367 nan 8.230 nan 0.000 0.447 129 A N -0.314 122.428 122.820 -0.130 0.000 1.897 129 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 129 A C 2.483 179.995 177.584 -0.119 0.000 1.181 129 A CA 1.400 53.381 52.037 -0.094 0.000 0.620 129 A CB -1.056 17.899 19.000 -0.075 0.000 0.821 129 A HN 0.595 nan 8.150 nan 0.000 0.443 130 c N -0.165 118.367 118.600 -0.113 0.000 2.432 130 c HA 0.139 4.709 4.570 -0.000 0.000 0.280 130 c C 2.745 176.646 174.090 -0.316 0.000 1.353 130 c CA 0.855 57.107 56.329 -0.129 0.000 1.766 130 c CB -1.612 40.879 42.510 -0.031 0.000 1.924 130 c HN 0.542 nan 8.230 nan 0.000 0.509 131 G N 0.999 109.533 108.800 -0.443 0.000 2.459 131 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 131 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 131 G C 1.726 176.274 174.900 -0.588 0.000 1.183 131 G CA 1.541 46.053 45.100 -0.980 0.000 0.776 131 G HN 0.474 nan 8.290 nan 0.000 0.552 132 V N 1.768 121.487 119.914 -0.325 0.000 2.332 132 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 132 V C 3.359 179.354 176.094 -0.165 0.000 1.055 132 V CA 2.054 64.254 62.300 -0.167 0.000 1.038 132 V CB -1.078 30.724 31.823 -0.034 0.000 0.651 132 V HN 0.501 nan 8.190 nan 0.000 0.450 133 A N -0.105 122.613 122.820 -0.170 0.000 1.892 133 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 133 A C 2.231 179.721 177.584 -0.156 0.000 1.188 133 A CA 2.110 54.067 52.037 -0.133 0.000 0.631 133 A CB -0.622 18.310 19.000 -0.114 0.000 0.822 133 A HN 0.504 nan 8.150 nan 0.000 0.447 134 L N -1.985 119.090 121.223 -0.247 0.000 2.141 134 L HA 0.038 4.378 4.340 -0.000 0.000 0.209 134 L C 1.841 178.593 176.870 -0.198 0.000 1.094 134 L CA 0.959 55.656 54.840 -0.239 0.000 0.763 134 L CB -0.491 41.340 42.059 -0.381 0.000 0.908 134 L HN 0.702 nan 8.230 nan 0.000 0.437 135 G N -1.526 107.142 108.800 -0.220 0.000 2.138 135 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.193 135 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.193 135 G C 0.791 175.605 174.900 -0.142 0.000 0.998 135 G CA 0.343 45.359 45.100 -0.139 0.000 0.668 135 G HN 0.402 nan 8.290 nan 0.000 0.516 136 A N -0.780 121.883 122.820 -0.262 0.000 1.911 136 A HA 0.698 5.018 4.320 -0.000 0.000 0.212 136 A C 1.176 178.705 177.584 -0.091 0.000 1.189 136 A CA 0.998 52.927 52.037 -0.180 0.000 0.639 136 A CB 0.134 18.918 19.000 -0.360 0.000 0.839 136 A HN 0.680 nan 8.150 nan 0.000 0.449 137 L N 0.546 121.652 121.223 -0.195 0.000 2.334 137 L HA 0.371 4.710 4.340 -0.000 0.000 0.275 137 L C 0.047 176.911 176.870 -0.010 0.000 1.036 137 L CA -0.785 54.008 54.840 -0.079 0.000 0.807 137 L CB 1.493 43.421 42.059 -0.218 0.000 1.231 137 L HN 0.262 nan 8.230 nan 0.000 0.438 138 R N 0.730 121.283 120.500 0.087 0.000 2.438 138 R HA 0.074 4.414 4.340 -0.000 0.000 0.287 138 R C 1.354 177.775 176.300 0.202 0.000 1.077 138 R CA 0.159 56.321 56.100 0.104 0.000 1.034 138 R CB 1.087 31.438 30.300 0.085 0.000 0.993 138 R HN 0.844 nan 8.270 nan 0.000 0.459 139 S N 2.233 118.014 115.700 0.136 0.000 2.413 139 S HA -0.207 4.263 4.470 -0.000 0.000 0.237 139 S C 0.811 175.524 174.600 0.188 0.000 1.044 139 S CA 1.333 59.630 58.200 0.162 0.000 1.024 139 S CB -0.367 62.878 63.200 0.075 0.000 0.829 139 S HN 0.764 nan 8.310 nan 0.000 0.475 140 N N 1.509 120.279 118.700 0.117 0.000 2.949 140 N HA 0.226 4.966 4.740 -0.000 0.000 0.243 140 N C -0.848 174.725 175.510 0.105 0.000 1.113 140 N CA -0.722 52.348 53.050 0.033 0.000 0.980 140 N CB -0.065 38.408 38.487 -0.023 0.000 1.256 140 N HN 0.658 nan 8.380 nan 0.000 0.508 141 Y N -1.084 119.337 120.300 0.202 0.000 2.361 141 Y HA 0.582 5.131 4.550 -0.000 0.000 0.332 141 Y C -0.386 175.661 175.900 0.245 0.000 1.101 141 Y CA -1.289 56.905 58.100 0.158 0.000 1.137 141 Y CB 1.146 39.682 38.460 0.126 0.000 1.207 141 Y HN 0.107 nan 8.280 nan 0.000 0.463 142 E N 3.216 123.567 120.200 0.251 0.000 2.133 142 E HA 0.442 4.792 4.350 -0.000 0.000 0.274 142 E C -1.261 175.581 176.600 0.403 0.000 0.930 142 E CA -1.006 55.527 56.400 0.223 0.000 0.770 142 E CB 2.342 32.079 29.700 0.062 0.000 1.104 142 E HN 0.544 nan 8.360 nan 0.000 0.403 143 V N 4.773 124.937 119.914 0.418 0.000 2.383 143 V HA 0.188 4.308 4.120 -0.000 0.000 0.275 143 V C 0.138 176.445 176.094 0.355 0.000 1.036 143 V CA -0.397 62.180 62.300 0.461 0.000 0.889 143 V CB 0.824 33.000 31.823 0.590 0.000 0.985 143 V HN 0.498 nan 8.190 nan 0.000 0.459 144 K N 3.152 123.736 120.400 0.307 0.000 2.259 144 K HA 0.556 4.876 4.320 -0.000 0.000 0.252 144 K C 0.330 177.071 176.600 0.234 0.000 0.936 144 K CA -0.380 56.024 56.287 0.196 0.000 0.810 144 K CB 2.383 34.893 32.500 0.017 0.000 1.143 144 K HN 0.789 nan 8.250 nan 0.000 0.427 145 G N 0.091 109.104 108.800 0.354 0.000 2.606 145 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.252 145 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.252 145 G C 0.729 175.739 174.900 0.185 0.000 1.206 145 G CA -0.096 45.205 45.100 0.336 0.000 0.861 145 G HN 0.834 nan 8.290 nan 0.000 0.561 146 H N 0.227 119.308 119.070 0.019 0.000 2.423 146 H HA -0.029 4.527 4.556 -0.000 0.000 0.297 146 H C 2.619 177.882 175.328 -0.108 0.000 1.075 146 H CA 0.764 56.789 56.048 -0.038 0.000 1.342 146 H CB 0.347 30.121 29.762 0.020 0.000 1.395 146 H HN 0.526 nan 8.280 nan 0.000 0.530 147 R N 0.321 120.731 120.500 -0.149 0.000 2.081 147 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 147 R C 1.688 177.879 176.300 -0.181 0.000 1.131 147 R CA 1.545 57.477 56.100 -0.279 0.000 0.960 147 R CB -0.041 29.963 30.300 -0.493 0.000 0.856 147 R HN 0.387 nan 8.270 nan 0.000 0.436 148 D N -0.117 120.236 120.400 -0.078 0.000 2.221 148 D HA -0.135 4.504 4.640 -0.000 0.000 0.204 148 D C 1.758 177.942 176.300 -0.193 0.000 0.982 148 D CA 1.375 55.342 54.000 -0.056 0.000 0.857 148 D CB 0.045 40.866 40.800 0.035 0.000 0.934 148 D HN 0.306 nan 8.370 nan 0.000 0.475 149 V N -3.766 115.956 119.914 -0.320 0.000 3.523 149 V HA 0.249 4.369 4.120 -0.000 0.000 0.255 149 V C 0.473 176.417 176.094 -0.251 0.000 1.226 149 V CA 0.034 62.020 62.300 -0.524 0.000 1.092 149 V CB 0.197 31.322 31.823 -1.164 0.000 0.817 149 V HN -0.088 nan 8.190 nan 0.000 0.458 150 Q N 0.989 120.652 119.800 -0.228 0.000 2.416 150 Q HA 0.449 4.789 4.340 -0.000 0.000 0.281 150 Q C -2.926 172.948 176.000 -0.209 0.000 1.067 150 Q CA -2.110 53.581 55.803 -0.185 0.000 0.809 150 Q CB 3.129 31.744 28.738 -0.205 0.000 1.418 150 Q HN 0.125 nan 8.270 nan 0.000 0.411 151 P HA -0.013 nan 4.420 nan 0.000 0.249 151 P C -0.774 176.442 177.300 -0.140 0.000 1.737 151 P CA 0.449 63.480 63.100 -0.115 0.000 1.128 151 P CB -0.029 31.633 31.700 -0.063 0.000 1.942 152 T N 1.493 115.922 114.554 -0.209 0.000 2.903 152 T HA 0.289 4.639 4.350 -0.000 0.000 0.299 152 T C 0.630 175.229 174.700 -0.168 0.000 1.093 152 T CA -0.598 61.386 62.100 -0.194 0.000 1.002 152 T CB 1.421 70.086 68.868 -0.338 0.000 1.127 152 T HN -0.056 nan 8.240 nan 0.000 0.488 153 L N 3.209 124.385 121.223 -0.079 0.000 2.240 153 L HA 0.292 4.632 4.340 -0.000 0.000 0.211 153 L C 1.609 178.423 176.870 -0.095 0.000 1.106 153 L CA 1.123 55.919 54.840 -0.074 0.000 0.793 153 L CB -0.287 41.773 42.059 0.001 0.000 0.927 153 L HN 0.769 nan 8.230 nan 0.000 0.446 154 S N -0.015 115.698 115.700 0.022 0.000 2.559 154 S HA -0.000 4.470 4.470 -0.000 0.000 0.282 154 S C -1.489 173.042 174.600 -0.115 0.000 1.336 154 S CA -0.543 57.671 58.200 0.023 0.000 1.037 154 S CB 0.414 63.932 63.200 0.530 0.000 0.853 154 S HN 0.114 nan 8.310 nan 0.000 0.523 155 P HA 0.231 nan 4.420 nan 0.000 0.239 155 P C 0.469 177.247 177.300 -0.871 0.000 1.184 155 P CA 0.962 63.784 63.100 -0.464 0.000 0.760 155 P CB -0.639 30.920 31.700 -0.236 0.000 0.884 156 G N 0.007 108.489 108.800 -0.531 0.000 3.055 156 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.685 156 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.685 156 G C -0.134 174.695 174.900 -0.119 0.000 1.212 156 G CA -0.389 44.535 45.100 -0.295 0.000 0.822 156 G HN -0.129 nan 8.290 nan 0.000 0.610 157 D N 0.753 121.114 120.400 -0.064 0.000 2.230 157 D HA -0.193 4.446 4.640 -0.000 0.000 0.189 157 D C 2.434 178.725 176.300 -0.014 0.000 1.006 157 D CA 1.883 55.872 54.000 -0.018 0.000 0.853 157 D CB -0.001 40.791 40.800 -0.014 0.000 0.959 157 D HN 0.555 nan 8.370 nan 0.000 0.449 158 R N -0.555 119.932 120.500 -0.023 0.000 2.105 158 R HA -0.091 4.248 4.340 -0.000 0.000 0.239 158 R C 2.069 178.296 176.300 -0.123 0.000 1.135 158 R CA 0.662 56.735 56.100 -0.045 0.000 0.967 158 R CB -0.424 29.877 30.300 0.002 0.000 0.861 158 R HN 0.171 nan 8.270 nan 0.000 0.442 159 L N -1.183 119.940 121.223 -0.166 0.000 2.249 159 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 159 L C 1.546 178.188 176.870 -0.381 0.000 1.090 159 L CA 1.422 56.045 54.840 -0.363 0.000 0.802 159 L CB -0.485 41.265 42.059 -0.516 0.000 0.947 159 L HN 0.181 nan 8.230 nan 0.000 0.453 160 Y N 0.239 120.320 120.300 -0.365 0.000 2.439 160 Y HA -0.113 4.437 4.550 -0.000 0.000 0.292 160 Y C 2.420 178.104 175.900 -0.359 0.000 1.130 160 Y CA 1.652 59.537 58.100 -0.359 0.000 1.254 160 Y CB 0.071 38.379 38.460 -0.253 0.000 1.000 160 Y HN 0.426 nan 8.280 nan 0.000 0.554 161 E N -0.346 119.684 120.200 -0.284 0.000 2.107 161 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 161 E C 1.679 178.059 176.600 -0.368 0.000 0.982 161 E CA 1.357 57.587 56.400 -0.284 0.000 0.809 161 E CB 0.009 29.619 29.700 -0.150 0.000 0.756 161 E HN 0.418 nan 8.360 nan 0.000 0.459 162 I N 1.351 121.687 120.570 -0.389 0.000 2.716 162 I HA -0.120 4.050 4.170 -0.000 0.000 0.259 162 I C 2.418 178.154 176.117 -0.635 0.000 1.172 162 I CA 0.656 61.723 61.300 -0.390 0.000 1.478 162 I CB -0.989 36.835 38.000 -0.292 0.000 1.104 162 I HN 0.258 nan 8.210 nan 0.000 0.439 163 I N -1.354 118.664 120.570 -0.921 0.000 3.111 163 I HA -0.089 4.081 4.170 -0.000 0.000 0.272 163 I C 2.198 177.765 176.117 -0.916 0.000 1.268 163 I CA 0.866 61.403 61.300 -1.272 0.000 1.467 163 I CB -0.516 36.807 38.000 -1.129 0.000 1.087 163 I HN 0.081 nan 8.210 nan 0.000 0.467 164 Q N 1.350 120.587 119.800 -0.938 0.000 2.230 164 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 164 Q C 2.052 177.845 176.000 -0.345 0.000 0.963 164 Q CA 2.096 57.335 55.803 -0.941 0.000 0.866 164 Q CB 0.006 28.305 28.738 -0.731 0.000 0.931 164 Q HN 0.605 nan 8.270 nan 0.000 0.452 165 T N -0.509 113.894 114.554 -0.251 0.000 2.821 165 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 165 T C -0.164 174.651 174.700 0.192 0.000 1.046 165 T CA 0.368 62.457 62.100 -0.018 0.000 1.139 165 T CB -0.194 68.676 68.868 0.002 0.000 0.871 165 T HN 0.252 nan 8.240 nan 0.000 0.454 166 W N 3.424 124.692 121.300 -0.055 0.000 2.347 166 W HA 0.184 4.844 4.660 -0.000 0.000 0.333 166 W C 1.868 178.447 176.519 0.101 0.000 1.383 166 W CA -0.890 56.478 57.345 0.037 0.000 1.283 166 W CB -0.397 29.102 29.460 0.064 0.000 1.253 166 W HN 0.294 nan 8.180 nan 0.000 0.563 167 S N 1.571 117.447 115.700 0.293 0.000 2.387 167 S HA -0.268 4.202 4.470 -0.000 0.000 0.230 167 S C 1.372 176.075 174.600 0.171 0.000 1.035 167 S CA 1.647 59.960 58.200 0.188 0.000 1.014 167 S CB -0.663 62.613 63.200 0.127 0.000 0.836 167 S HN 0.667 nan 8.310 nan 0.000 0.466 168 H N -0.773 118.343 119.070 0.077 0.000 2.556 168 H HA 0.121 4.677 4.556 -0.000 0.000 0.268 168 H C -0.071 175.342 175.328 0.141 0.000 0.996 168 H CA 0.219 56.266 56.048 -0.001 0.000 1.157 168 H CB -0.125 29.499 29.762 -0.230 0.000 1.355 168 H HN 0.538 nan 8.280 nan 0.000 0.597 169 Y N 2.898 123.328 120.300 0.217 0.000 2.650 169 Y HA 0.016 4.566 4.550 -0.000 0.000 0.331 169 Y C 0.083 176.040 175.900 0.096 0.000 1.165 169 Y CA -0.336 57.855 58.100 0.152 0.000 1.473 169 Y CB 0.114 38.619 38.460 0.076 0.000 1.224 169 Y HN -0.076 nan 8.280 nan 0.000 0.533 170 R N 4.567 124.799 120.500 -0.447 0.000 2.604 170 R HA 0.677 5.017 4.340 -0.000 0.000 0.287 170 R C -0.337 175.618 176.300 -0.575 0.000 0.970 170 R CA -0.468 55.420 56.100 -0.352 0.000 0.946 170 R CB 1.550 31.801 30.300 -0.082 0.000 1.127 170 R HN 0.831 nan 8.270 nan 0.000 0.473 171 A N 0.000 122.652 122.820 -0.280 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 51.941 52.037 -0.160 0.000 0.836 171 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486