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 3o4k_1_C 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 0.000 176.590 176.600 -0.017 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 2 D N 3.300 123.687 120.400 -0.020 0.000 2.312 2 D HA 0.269 4.927 4.640 0.030 0.000 0.252 2 D C -2.126 174.158 176.300 -0.027 0.000 1.150 2 D CA -1.441 52.546 54.000 -0.022 0.000 0.870 2 D CB 1.218 42.004 40.800 -0.023 0.000 1.153 2 D HN 0.071 nan 8.370 nan 0.000 0.457 3 P HA 0.425 nan 4.420 nan 0.000 0.295 3 P C -2.808 174.478 177.300 -0.023 0.000 1.404 3 P CA -1.475 61.611 63.100 -0.023 0.000 0.939 3 P CB 1.108 32.799 31.700 -0.015 0.000 1.033 4 P HA 0.464 nan 4.420 nan 0.000 0.300 4 P C -0.764 176.523 177.300 -0.020 0.000 1.326 4 P CA -0.784 62.300 63.100 -0.028 0.000 0.844 4 P CB 2.083 33.760 31.700 -0.039 0.000 0.992 5 A N 2.375 125.188 122.820 -0.012 0.000 3.260 5 A HA 0.279 4.617 4.320 0.030 0.000 0.268 5 A C 1.080 178.662 177.584 -0.004 0.000 1.491 5 A CA -0.587 51.449 52.037 -0.002 0.000 1.181 5 A CB -1.269 17.732 19.000 0.001 0.000 1.137 5 A HN 0.686 nan 8.150 nan 0.000 0.642 6 C N -0.802 118.493 119.300 -0.009 0.000 2.305 6 C HA 0.495 4.973 4.460 0.030 0.000 0.361 6 C C 1.118 176.105 174.990 -0.005 0.000 1.312 6 C CA -0.462 58.548 59.018 -0.014 0.000 1.705 6 C CB -1.488 26.235 27.740 -0.028 0.000 1.882 6 C HN 0.664 nan 8.230 nan 0.000 0.587 7 G N 0.613 109.421 108.800 0.012 0.000 2.571 7 G HA2 0.425 4.403 3.960 0.030 0.000 0.327 7 G HA3 0.425 4.403 3.960 0.030 0.000 0.327 7 G C 0.153 175.050 174.900 -0.005 0.000 1.008 7 G CA -0.077 45.036 45.100 0.021 0.000 1.136 7 G HN 0.427 nan 8.290 nan 0.000 0.444 8 S N 2.446 118.126 115.700 -0.034 0.000 2.577 8 S HA 0.300 4.788 4.470 0.030 0.000 0.239 8 S C 0.577 175.127 174.600 -0.083 0.000 1.236 8 S CA -0.314 57.856 58.200 -0.050 0.000 1.233 8 S CB -0.440 62.727 63.200 -0.054 0.000 0.908 8 S HN 0.516 nan 8.310 nan 0.000 0.493 9 I N 1.237 121.771 120.570 -0.060 0.000 2.392 9 I HA 0.320 4.508 4.170 0.030 0.000 0.295 9 I C -0.117 175.966 176.117 -0.058 0.000 0.985 9 I CA -0.897 60.359 61.300 -0.072 0.000 1.221 9 I CB 1.687 39.688 38.000 0.002 0.000 1.366 9 I HN -0.071 nan 8.210 nan 0.000 0.467 10 V N 7.889 127.719 119.914 -0.141 0.000 2.408 10 V HA 0.178 4.316 4.120 0.030 0.000 0.267 10 V C -2.071 174.119 176.094 0.159 0.000 1.047 10 V CA -1.520 60.737 62.300 -0.071 0.000 0.937 10 V CB 0.494 32.116 31.823 -0.335 0.000 0.999 10 V HN 0.576 nan 8.190 nan 0.000 0.472 11 P HA 0.190 nan 4.420 nan 0.000 0.269 11 P C 0.725 178.046 177.300 0.034 0.000 1.215 11 P CA -0.175 62.984 63.100 0.100 0.000 0.780 11 P CB 0.652 32.373 31.700 0.035 0.000 0.898 12 R N 1.543 121.956 120.500 -0.145 0.000 2.091 12 R HA -0.194 4.164 4.340 0.030 0.000 0.238 12 R C 2.254 178.156 176.300 -0.664 0.000 1.136 12 R CA 1.562 57.243 56.100 -0.697 0.000 0.959 12 R CB -0.449 29.570 30.300 -0.469 0.000 0.856 12 R HN 0.457 nan 8.270 nan 0.000 0.437 13 R N 1.211 121.531 120.500 -0.299 0.000 2.105 13 R HA -0.199 4.160 4.340 0.030 0.000 0.239 13 R C 2.017 178.244 176.300 -0.122 0.000 1.135 13 R CA 1.827 57.811 56.100 -0.193 0.000 0.967 13 R CB -0.073 30.167 30.300 -0.100 0.000 0.861 13 R HN 0.298 nan 8.270 nan 0.000 0.442 14 E N -0.033 120.136 120.200 -0.051 0.000 2.150 14 E HA -0.150 4.218 4.350 0.030 0.000 0.193 14 E C 0.996 177.711 176.600 0.191 0.000 0.985 14 E CA 1.172 57.614 56.400 0.070 0.000 0.814 14 E CB -0.076 29.689 29.700 0.109 0.000 0.752 14 E HN 0.631 nan 8.360 nan 0.000 0.466 15 W N -0.045 121.315 121.300 0.101 0.000 3.325 15 W HA 0.378 5.057 4.660 0.031 0.000 0.370 15 W C -0.537 176.025 176.519 0.072 0.000 1.169 15 W CA -0.555 56.867 57.345 0.128 0.000 1.874 15 W CB -0.326 29.276 29.460 0.236 0.000 1.076 15 W HN -0.094 nan 8.180 nan 0.000 0.684 16 R N 0.856 121.347 120.500 -0.015 0.000 3.267 16 R HA -0.156 4.202 4.340 0.030 0.000 0.254 16 R C 0.417 176.598 176.300 -0.198 0.000 0.993 16 R CA 0.623 56.675 56.100 -0.080 0.000 0.670 16 R CB -1.853 28.471 30.300 0.040 0.000 1.125 16 R HN 0.294 nan 8.270 nan 0.000 0.434 17 A N 0.727 123.163 122.820 -0.640 0.000 2.351 17 A HA 0.482 4.820 4.320 0.030 0.000 0.257 17 A C 0.688 178.082 177.584 -0.317 0.000 1.087 17 A CA -0.385 51.209 52.037 -0.738 0.000 0.798 17 A CB 0.448 18.554 19.000 -1.489 0.000 1.033 17 A HN 0.324 nan 8.150 nan 0.000 0.488 18 L N 1.253 122.381 121.223 -0.158 0.000 2.417 18 L HA 0.412 4.770 4.340 0.030 0.000 0.268 18 L C 1.130 177.943 176.870 -0.094 0.000 1.158 18 L CA -0.349 54.444 54.840 -0.080 0.000 0.819 18 L CB 0.718 42.769 42.059 -0.013 0.000 1.112 18 L HN 0.832 nan 8.230 nan 0.000 0.458 19 A N 2.239 125.017 122.820 -0.070 0.000 2.531 19 A HA 0.174 4.512 4.320 0.030 0.000 0.236 19 A C 0.353 177.919 177.584 -0.030 0.000 1.062 19 A CA 0.064 52.066 52.037 -0.059 0.000 0.760 19 A CB 0.262 19.238 19.000 -0.041 0.000 0.995 19 A HN 0.653 nan 8.150 nan 0.000 0.501 20 S N 0.674 116.357 115.700 -0.028 0.000 2.537 20 S HA 0.266 4.754 4.470 0.030 0.000 0.275 20 S C 0.538 175.140 174.600 0.002 0.000 1.272 20 S CA -0.386 57.813 58.200 -0.002 0.000 1.050 20 S CB 0.457 63.655 63.200 -0.003 0.000 0.961 20 S HN 0.670 nan 8.310 nan 0.000 0.496 21 E N 2.130 122.339 120.200 0.015 0.000 2.501 21 E HA 0.159 4.528 4.350 0.030 0.000 0.200 21 E C -0.384 176.219 176.600 0.005 0.000 1.016 21 E CA -0.252 56.154 56.400 0.011 0.000 0.921 21 E CB 0.331 30.042 29.700 0.018 0.000 1.034 21 E HN 0.585 nan 8.360 nan 0.000 0.468 22 c N 1.059 119.662 118.600 0.005 0.000 2.601 22 c HA 0.308 4.896 4.570 0.030 0.000 0.409 22 c C 1.491 175.576 174.090 -0.008 0.000 1.293 22 c CA -0.529 55.796 56.329 -0.007 0.000 2.101 22 c CB 0.422 42.927 42.510 -0.008 0.000 2.639 22 c HN 0.401 nan 8.230 nan 0.000 0.592 23 R N 0.322 120.814 120.500 -0.014 0.000 2.568 23 R HA 0.153 4.511 4.340 0.030 0.000 0.254 23 R C 0.183 176.478 176.300 -0.008 0.000 0.925 23 R CA -0.122 55.973 56.100 -0.008 0.000 1.025 23 R CB -0.108 30.187 30.300 -0.009 0.000 1.428 23 R HN 0.789 nan 8.270 nan 0.000 0.573 24 E N 1.898 122.089 120.200 -0.017 0.000 2.360 24 E HA 0.090 4.459 4.350 0.030 0.000 0.269 24 E C -0.438 176.163 176.600 0.001 0.000 1.022 24 E CA 0.090 56.482 56.400 -0.014 0.000 0.887 24 E CB 0.659 30.341 29.700 -0.029 0.000 0.990 24 E HN -0.042 nan 8.360 nan 0.000 0.426 25 R N 3.199 123.705 120.500 0.011 0.000 2.643 25 R HA 0.458 4.816 4.340 0.030 0.000 0.272 25 R C -0.429 175.894 176.300 0.039 0.000 0.995 25 R CA -0.833 55.283 56.100 0.028 0.000 1.032 25 R CB 0.981 31.299 30.300 0.030 0.000 1.126 25 R HN 0.477 nan 8.270 nan 0.000 0.505 26 L N 0.974 122.235 121.223 0.063 0.000 2.343 26 L HA 0.348 4.706 4.340 0.030 0.000 0.275 26 L C 0.308 177.223 176.870 0.076 0.000 1.056 26 L CA -0.618 54.271 54.840 0.082 0.000 0.804 26 L CB 1.915 44.049 42.059 0.125 0.000 1.203 26 L HN 0.726 nan 8.230 nan 0.000 0.440 27 T N -0.180 114.416 114.554 0.070 0.000 2.744 27 T HA 0.444 4.812 4.350 0.030 0.000 0.291 27 T C -0.146 174.593 174.700 0.064 0.000 0.957 27 T CA -0.949 61.184 62.100 0.056 0.000 1.002 27 T CB 0.755 69.647 68.868 0.041 0.000 0.919 27 T HN 0.659 nan 8.240 nan 0.000 0.468 28 R N 2.758 123.290 120.500 0.054 0.000 2.500 28 R HA 0.670 5.028 4.340 0.030 0.000 0.277 28 R C -2.348 173.965 176.300 0.022 0.000 1.026 28 R CA -1.652 54.473 56.100 0.043 0.000 1.058 28 R CB -0.138 30.180 30.300 0.028 0.000 1.078 28 R HN 0.407 nan 8.270 nan 0.000 0.509 29 P HA 0.106 nan 4.420 nan 0.000 0.281 29 P C -0.594 176.732 177.300 0.042 0.000 1.252 29 P CA -0.538 62.569 63.100 0.012 0.000 0.778 29 P CB 1.278 32.975 31.700 -0.006 0.000 0.895 30 V N 4.681 124.637 119.914 0.070 0.000 2.614 30 V HA 0.119 4.258 4.120 0.030 0.000 0.291 30 V C 2.138 178.287 176.094 0.091 0.000 1.049 30 V CA -0.030 62.340 62.300 0.117 0.000 1.038 30 V CB 0.727 32.662 31.823 0.188 0.000 0.980 30 V HN 0.665 nan 8.190 nan 0.000 0.481 31 R N 2.856 123.386 120.500 0.050 0.000 2.127 31 R HA 0.067 4.425 4.340 0.030 0.000 0.217 31 R C -0.280 175.900 176.300 -0.200 0.000 1.074 31 R CA 0.688 56.701 56.100 -0.145 0.000 0.991 31 R CB 0.220 30.284 30.300 -0.394 0.000 0.895 31 R HN 0.671 nan 8.270 nan 0.000 0.450 32 Y N -1.048 119.434 120.300 0.303 0.000 2.549 32 Y HA 0.515 5.083 4.550 0.030 0.000 0.339 32 Y C -0.534 175.556 175.900 0.317 0.000 1.053 32 Y CA -1.100 57.216 58.100 0.359 0.000 1.105 32 Y CB 2.181 40.927 38.460 0.477 0.000 1.258 32 Y HN -0.372 nan 8.280 nan 0.000 0.478 33 V N 2.450 122.657 119.914 0.489 0.000 2.623 33 V HA 0.473 4.611 4.120 0.030 0.000 0.304 33 V C -1.117 175.161 176.094 0.307 0.000 1.054 33 V CA -0.880 61.624 62.300 0.340 0.000 0.882 33 V CB 1.853 33.844 31.823 0.280 0.000 1.002 33 V HN 0.520 nan 8.190 nan 0.000 0.424 34 V N 5.423 125.469 119.914 0.219 0.000 2.409 34 V HA 0.458 4.596 4.120 0.030 0.000 0.291 34 V C -0.144 176.027 176.094 0.128 0.000 1.020 34 V CA -0.635 61.761 62.300 0.159 0.000 0.848 34 V CB 1.913 33.829 31.823 0.155 0.000 0.990 34 V HN 0.616 nan 8.190 nan 0.000 0.430 35 V N 5.063 125.085 119.914 0.180 0.000 2.465 35 V HA 0.688 4.826 4.120 0.030 0.000 0.279 35 V C 0.413 176.625 176.094 0.197 0.000 1.045 35 V CA 0.019 62.439 62.300 0.201 0.000 0.938 35 V CB 1.473 33.434 31.823 0.229 0.000 0.986 35 V HN 1.057 nan 8.190 nan 0.000 0.467 36 S N 3.348 119.168 115.700 0.200 0.000 2.732 36 S HA 0.794 5.282 4.470 0.030 0.000 0.293 36 S C -1.051 173.759 174.600 0.350 0.000 1.159 36 S CA -0.827 57.537 58.200 0.274 0.000 0.847 36 S CB 2.390 65.713 63.200 0.206 0.000 1.169 36 S HN 0.980 nan 8.310 nan 0.000 0.501 37 H N -1.402 117.806 119.070 0.230 0.000 2.821 37 H HA 0.554 5.128 4.556 0.029 0.000 0.373 37 H C 0.607 176.048 175.328 0.188 0.000 1.165 37 H CA -0.210 55.994 56.048 0.259 0.000 1.154 37 H CB 0.669 30.668 29.762 0.394 0.000 1.765 37 H HN 0.761 nan 8.280 nan 0.000 0.549 38 T N -1.837 112.740 114.554 0.038 0.000 3.072 38 T HA 0.171 4.539 4.350 0.030 0.000 0.266 38 T C 1.338 175.922 174.700 -0.194 0.000 1.127 38 T CA 0.530 62.631 62.100 0.002 0.000 1.107 38 T CB -0.739 68.145 68.868 0.027 0.000 0.910 38 T HN 1.255 nan 8.240 nan 0.000 0.513 39 A N 0.250 122.687 122.820 -0.639 0.000 2.748 39 A HA 0.082 4.420 4.320 0.030 0.000 0.297 39 A C 0.893 178.327 177.584 -0.250 0.000 1.508 39 A CA 0.978 52.635 52.037 -0.634 0.000 0.799 39 A CB -1.955 16.763 19.000 -0.470 0.000 1.011 39 A HN 1.190 nan 8.150 nan 0.000 0.500 40 G N -1.108 107.581 108.800 -0.185 0.000 3.217 40 G HA2 0.748 4.726 3.960 0.030 0.000 0.213 40 G HA3 0.748 4.726 3.960 0.030 0.000 0.213 40 G C 0.133 174.953 174.900 -0.133 0.000 1.294 40 G CA 0.342 45.360 45.100 -0.137 0.000 0.987 40 G HN 1.641 nan 8.290 nan 0.000 0.584 41 S N -0.754 114.863 115.700 -0.138 0.000 2.565 41 S HA 0.470 4.958 4.470 0.030 0.000 0.274 41 S C 0.098 174.610 174.600 -0.145 0.000 1.309 41 S CA -0.466 57.622 58.200 -0.187 0.000 1.043 41 S CB 0.692 63.769 63.200 -0.205 0.000 0.939 41 S HN 0.937 nan 8.310 nan 0.000 0.504 42 H N -0.772 118.244 119.070 -0.090 0.000 2.497 42 H HA 0.772 5.340 4.556 0.020 0.000 0.348 42 H C 0.128 175.434 175.328 -0.037 0.000 1.335 42 H CA -0.999 55.021 56.048 -0.047 0.000 1.395 42 H CB 0.407 30.158 29.762 -0.019 0.000 1.658 42 H HN 0.992 nan 8.280 nan 0.000 0.613 43 c N 0.328 119.029 118.600 0.170 0.000 2.880 43 c HA 0.446 5.035 4.570 0.030 0.000 0.320 43 c C -0.549 173.621 174.090 0.133 0.000 1.176 43 c CA -0.590 55.786 56.329 0.079 0.000 1.390 43 c CB 1.373 43.866 42.510 -0.029 0.000 1.846 43 c HN 1.045 nan 8.230 nan 0.000 0.478 44 D N 0.309 120.777 120.400 0.113 0.000 2.479 44 D HA 0.268 4.926 4.640 0.030 0.000 0.218 44 D C 0.368 176.715 176.300 0.079 0.000 1.177 44 D CA 0.231 54.294 54.000 0.105 0.000 0.830 44 D CB 0.305 41.170 40.800 0.109 0.000 1.014 44 D HN 0.949 nan 8.370 nan 0.000 0.503 45 T N -3.979 110.615 114.554 0.066 0.000 2.893 45 T HA 0.469 4.838 4.350 0.030 0.000 0.293 45 T C -2.330 172.420 174.700 0.084 0.000 1.027 45 T CA -2.042 60.098 62.100 0.066 0.000 0.988 45 T CB 2.594 71.491 68.868 0.049 0.000 1.043 45 T HN -0.423 nan 8.240 nan 0.000 0.461 46 P HA -0.154 nan 4.420 nan 0.000 0.216 46 P C 1.625 179.010 177.300 0.142 0.000 1.154 46 P CA 1.932 65.129 63.100 0.162 0.000 0.865 46 P CB -0.100 31.673 31.700 0.120 0.000 0.789 47 A N -0.301 122.572 122.820 0.088 0.000 1.873 47 A HA -0.166 4.172 4.320 0.030 0.000 0.215 47 A C 2.379 179.985 177.584 0.035 0.000 1.186 47 A CA 2.261 54.339 52.037 0.068 0.000 0.616 47 A CB -1.559 17.471 19.000 0.050 0.000 0.823 47 A HN 0.337 nan 8.150 nan 0.000 0.442 48 S N -1.410 114.299 115.700 0.016 0.000 2.428 48 S HA -0.137 4.352 4.470 0.030 0.000 0.230 48 S C 1.830 176.385 174.600 -0.074 0.000 1.014 48 S CA 1.237 59.425 58.200 -0.021 0.000 0.957 48 S CB -1.043 62.148 63.200 -0.016 0.000 0.784 48 S HN 0.521 nan 8.310 nan 0.000 0.499 49 c N 1.617 120.165 118.600 -0.086 0.000 2.464 49 c HA 0.427 5.015 4.570 0.030 0.000 0.278 49 c C 3.190 176.970 174.090 -0.518 0.000 1.375 49 c CA 0.300 56.459 56.329 -0.284 0.000 1.761 49 c CB -1.450 40.932 42.510 -0.213 0.000 1.944 49 c HN 0.769 nan 8.230 nan 0.000 0.509 50 A N 0.021 122.727 122.820 -0.189 0.000 1.929 50 A HA -0.196 4.142 4.320 0.030 0.000 0.216 50 A C 2.070 179.620 177.584 -0.057 0.000 1.176 50 A CA 1.838 53.844 52.037 -0.052 0.000 0.628 50 A CB -0.561 18.575 19.000 0.227 0.000 0.816 50 A HN 0.559 nan 8.150 nan 0.000 0.444 51 Q N -0.549 119.222 119.800 -0.048 0.000 2.119 51 Q HA -0.193 4.165 4.340 0.030 0.000 0.201 51 Q C 2.105 178.053 176.000 -0.087 0.000 0.972 51 Q CA 2.152 57.939 55.803 -0.026 0.000 0.847 51 Q CB -0.334 28.392 28.738 -0.020 0.000 0.903 51 Q HN 0.580 nan 8.270 nan 0.000 0.433 52 Q N -0.442 119.256 119.800 -0.170 0.000 2.119 52 Q HA 0.061 4.419 4.340 0.030 0.000 0.201 52 Q C 1.798 177.645 176.000 -0.255 0.000 0.972 52 Q CA 1.719 57.408 55.803 -0.190 0.000 0.847 52 Q CB -0.606 28.010 28.738 -0.204 0.000 0.903 52 Q HN 0.458 nan 8.270 nan 0.000 0.433 53 A N -0.031 122.528 122.820 -0.435 0.000 1.933 53 A HA -0.231 4.108 4.320 0.030 0.000 0.218 53 A C 2.009 179.410 177.584 -0.305 0.000 1.175 53 A CA 1.553 53.204 52.037 -0.644 0.000 0.628 53 A CB -0.497 17.696 19.000 -1.344 0.000 0.814 53 A HN 0.518 nan 8.150 nan 0.000 0.444 54 Q N -0.250 119.537 119.800 -0.022 0.000 2.050 54 Q HA -0.185 4.174 4.340 0.030 0.000 0.202 54 Q C 1.897 177.947 176.000 0.083 0.000 0.980 54 Q CA 1.594 57.520 55.803 0.204 0.000 0.840 54 Q CB -0.211 28.636 28.738 0.182 0.000 0.898 54 Q HN 0.661 nan 8.270 nan 0.000 0.424 55 N N -0.049 118.651 118.700 -0.000 0.000 2.084 55 N HA -0.139 4.619 4.740 0.030 0.000 0.190 55 N C 1.871 177.378 175.510 -0.005 0.000 1.030 55 N CA 1.217 54.261 53.050 -0.010 0.000 0.849 55 N CB -0.612 37.846 38.487 -0.048 0.000 1.012 55 N HN 0.044 nan 8.380 nan 0.000 0.423 56 V N 1.571 121.450 119.914 -0.058 0.000 2.332 56 V HA -0.240 3.898 4.120 0.030 0.000 0.248 56 V C 2.563 178.538 176.094 -0.198 0.000 1.055 56 V CA 1.734 63.979 62.300 -0.091 0.000 1.038 56 V CB -0.640 31.111 31.823 -0.119 0.000 0.651 56 V HN 0.416 nan 8.190 nan 0.000 0.450 57 Q N -0.490 119.264 119.800 -0.077 0.000 2.119 57 Q HA -0.206 4.152 4.340 0.030 0.000 0.201 57 Q C 2.464 178.488 176.000 0.041 0.000 0.972 57 Q CA 1.893 57.699 55.803 0.005 0.000 0.847 57 Q CB -0.182 28.703 28.738 0.245 0.000 0.903 57 Q HN 0.590 nan 8.270 nan 0.000 0.433 58 S N -0.523 115.217 115.700 0.068 0.000 2.382 58 S HA -0.183 4.305 4.470 0.030 0.000 0.228 58 S C 1.721 176.381 174.600 0.100 0.000 1.027 58 S CA 1.145 59.389 58.200 0.074 0.000 0.991 58 S CB -0.478 62.762 63.200 0.066 0.000 0.823 58 S HN 0.651 nan 8.310 nan 0.000 0.469 59 Y N 1.931 122.205 120.300 -0.042 0.000 2.145 59 Y HA -0.114 4.454 4.550 0.030 0.000 0.286 59 Y C 2.087 177.951 175.900 -0.060 0.000 1.145 59 Y CA 2.076 60.154 58.100 -0.035 0.000 1.148 59 Y CB -1.210 37.250 38.460 0.000 0.000 0.981 59 Y HN 0.533 nan 8.280 nan 0.000 0.507 60 H N -1.724 117.100 119.070 -0.410 0.000 2.389 60 H HA -0.090 4.485 4.556 0.033 0.000 0.299 60 H C 2.224 177.274 175.328 -0.463 0.000 1.081 60 H CA 1.294 56.897 56.048 -0.742 0.000 1.345 60 H CB 0.160 29.650 29.762 -0.452 0.000 1.393 60 H HN 0.265 nan 8.280 nan 0.000 0.520 61 V N 0.611 120.509 119.914 -0.027 0.000 2.426 61 V HA -0.107 4.032 4.120 0.030 0.000 0.242 61 V C 2.261 178.352 176.094 -0.005 0.000 1.036 61 V CA 1.287 63.604 62.300 0.028 0.000 1.044 61 V CB -0.152 31.713 31.823 0.070 0.000 0.688 61 V HN 0.299 nan 8.190 nan 0.000 0.462 62 R N 0.195 120.693 120.500 -0.004 0.000 2.100 62 R HA 0.020 4.378 4.340 0.030 0.000 0.220 62 R C 2.100 178.392 176.300 -0.014 0.000 1.091 62 R CA 1.159 57.262 56.100 0.004 0.000 0.986 62 R CB -0.242 30.073 30.300 0.025 0.000 0.888 62 R HN 0.508 nan 8.270 nan 0.000 0.444 63 N N 0.756 119.437 118.700 -0.031 0.000 2.220 63 N HA -0.015 4.743 4.740 0.030 0.000 0.182 63 N C 1.780 177.206 175.510 -0.140 0.000 1.023 63 N CA 0.971 54.006 53.050 -0.026 0.000 0.856 63 N CB 0.085 38.651 38.487 0.130 0.000 0.997 63 N HN 0.141 nan 8.380 nan 0.000 0.429 64 L N 0.058 121.061 121.223 -0.368 0.000 2.558 64 L HA 0.227 4.585 4.340 0.030 0.000 0.225 64 L C 1.006 177.749 176.870 -0.213 0.000 1.128 64 L CA 0.151 54.692 54.840 -0.499 0.000 0.868 64 L CB -0.341 40.918 42.059 -1.333 0.000 1.006 64 L HN 0.182 nan 8.230 nan 0.000 0.454 65 G N -0.681 108.057 108.800 -0.103 0.000 2.198 65 G HA2 -0.249 3.729 3.960 0.030 0.000 0.260 65 G HA3 -0.249 3.729 3.960 0.030 0.000 0.260 65 G C -0.194 174.852 174.900 0.243 0.000 1.025 65 G CA -0.220 44.920 45.100 0.067 0.000 0.769 65 G HN 0.179 nan 8.290 nan 0.000 0.507 66 W N -0.928 120.344 121.300 -0.048 0.000 2.183 66 W HA 0.526 5.205 4.660 0.031 0.000 0.348 66 W C 1.989 178.498 176.519 -0.018 0.000 1.257 66 W CA -1.131 56.186 57.345 -0.046 0.000 1.324 66 W CB -0.362 29.056 29.460 -0.071 0.000 1.144 66 W HN 0.496 nan 8.180 nan 0.000 0.622 67 c N -1.465 117.257 118.600 0.203 0.000 2.422 67 c HA -0.026 4.562 4.570 0.030 0.000 0.279 67 c C 0.503 174.665 174.090 0.120 0.000 1.305 67 c CA 1.195 57.589 56.329 0.107 0.000 1.757 67 c CB -1.053 41.480 42.510 0.038 0.000 1.962 67 c HN 0.628 nan 8.230 nan 0.000 0.499 68 D N -2.008 118.503 120.400 0.184 0.000 2.713 68 D HA 0.296 4.954 4.640 0.030 0.000 0.306 68 D C -1.077 175.392 176.300 0.281 0.000 1.299 68 D CA -0.365 53.742 54.000 0.177 0.000 0.823 68 D CB 1.434 42.300 40.800 0.110 0.000 1.353 68 D HN 0.084 nan 8.370 nan 0.000 0.447 69 V N 1.225 121.281 119.914 0.237 0.000 2.673 69 V HA 0.420 4.558 4.120 0.030 0.000 0.303 69 V C 1.538 177.813 176.094 0.302 0.000 1.046 69 V CA 1.331 63.776 62.300 0.242 0.000 1.126 69 V CB 0.987 32.891 31.823 0.136 0.000 0.934 69 V HN 0.704 nan 8.190 nan 0.000 0.487 70 G N 5.523 114.607 108.800 0.474 0.000 2.471 70 G HA2 -0.117 3.861 3.960 0.030 0.000 0.219 70 G HA3 -0.117 3.861 3.960 0.030 0.000 0.219 70 G C 0.258 175.177 174.900 0.033 0.000 1.125 70 G CA 0.375 45.580 45.100 0.175 0.000 0.775 70 G HN 0.722 nan 8.290 nan 0.000 0.548 71 Y N 0.129 120.587 120.300 0.264 0.000 2.301 71 Y HA 0.291 4.859 4.550 0.031 0.000 0.325 71 Y C 1.430 177.301 175.900 -0.048 0.000 1.203 71 Y CA -1.140 57.017 58.100 0.095 0.000 1.255 71 Y CB 0.593 39.081 38.460 0.046 0.000 1.232 71 Y HN -0.137 nan 8.280 nan 0.000 0.501 72 N N 0.959 119.647 118.700 -0.020 0.000 2.300 72 N HA -0.017 4.742 4.740 0.030 0.000 0.179 72 N C -0.842 174.148 175.510 -0.866 0.000 1.016 72 N CA 1.140 53.951 53.050 -0.398 0.000 0.876 72 N CB 0.137 38.411 38.487 -0.355 0.000 0.979 72 N HN 0.409 nan 8.380 nan 0.000 0.432 73 F N -0.387 119.513 119.950 -0.084 0.000 2.641 73 F HA 0.435 4.979 4.527 0.028 0.000 0.308 73 F C -0.814 174.908 175.800 -0.129 0.000 1.105 73 F CA -0.857 57.062 58.000 -0.134 0.000 0.964 73 F CB 1.246 40.081 39.000 -0.274 0.000 1.294 73 F HN -0.340 nan 8.300 nan 0.000 0.442 74 L N 3.745 125.011 121.223 0.072 0.000 2.342 74 L HA 0.642 5.000 4.340 0.030 0.000 0.271 74 L C -0.960 175.863 176.870 -0.078 0.000 1.008 74 L CA -0.548 54.239 54.840 -0.088 0.000 0.818 74 L CB 1.731 43.707 42.059 -0.138 0.000 1.296 74 L HN 0.305 nan 8.230 nan 0.000 0.427 75 I N 1.576 122.012 120.570 -0.224 0.000 2.389 75 I HA 0.488 4.676 4.170 0.030 0.000 0.288 75 I C 0.590 176.674 176.117 -0.055 0.000 0.999 75 I CA -0.318 60.837 61.300 -0.241 0.000 1.129 75 I CB 1.131 38.670 38.000 -0.768 0.000 1.288 75 I HN 0.632 nan 8.210 nan 0.000 0.444 76 G N 4.154 113.013 108.800 0.098 0.000 2.477 76 G HA2 0.370 4.348 3.960 0.030 0.000 0.304 76 G HA3 0.370 4.348 3.960 0.030 0.000 0.304 76 G C 0.333 175.320 174.900 0.145 0.000 1.175 76 G CA -0.325 44.846 45.100 0.118 0.000 0.907 76 G HN 0.690 nan 8.290 nan 0.000 0.509 77 E N -0.146 120.148 120.200 0.157 0.000 2.502 77 E HA -0.055 4.313 4.350 0.030 0.000 0.194 77 E C 0.772 177.443 176.600 0.119 0.000 1.062 77 E CA 0.262 56.754 56.400 0.152 0.000 0.867 77 E CB 0.351 30.143 29.700 0.154 0.000 0.888 77 E HN 0.637 nan 8.360 nan 0.000 0.510 78 D N -0.506 119.969 120.400 0.124 0.000 2.340 78 D HA -0.004 4.654 4.640 0.030 0.000 0.220 78 D C 1.311 177.664 176.300 0.088 0.000 1.039 78 D CA 0.630 54.695 54.000 0.109 0.000 0.866 78 D CB 0.110 40.991 40.800 0.135 0.000 0.913 78 D HN 0.157 nan 8.370 nan 0.000 0.523 79 G N 0.091 108.943 108.800 0.087 0.000 2.159 79 G HA2 -0.245 3.733 3.960 0.030 0.000 0.256 79 G HA3 -0.245 3.733 3.960 0.030 0.000 0.256 79 G C -0.033 174.877 174.900 0.018 0.000 0.977 79 G CA 0.378 45.509 45.100 0.051 0.000 0.652 79 G HN 0.409 nan 8.290 nan 0.000 0.531 80 L N 0.063 121.305 121.223 0.031 0.000 2.334 80 L HA 0.745 5.103 4.340 0.030 0.000 0.272 80 L C 0.518 177.324 176.870 -0.107 0.000 1.020 80 L CA -1.433 53.360 54.840 -0.079 0.000 0.812 80 L CB 2.001 43.955 42.059 -0.174 0.000 1.264 80 L HN -0.091 nan 8.230 nan 0.000 0.439 81 V N 1.388 121.175 119.914 -0.212 0.000 2.481 81 V HA 0.293 4.431 4.120 0.030 0.000 0.286 81 V C -0.880 175.038 176.094 -0.294 0.000 1.042 81 V CA -0.406 61.792 62.300 -0.171 0.000 0.928 81 V CB 1.276 32.976 31.823 -0.204 0.000 0.986 81 V HN 0.387 nan 8.190 nan 0.000 0.462 82 Y N 2.077 122.345 120.300 -0.054 0.000 2.331 82 Y HA 0.335 4.897 4.550 0.019 0.000 0.338 82 Y C 0.578 176.566 175.900 0.146 0.000 0.992 82 Y CA -0.507 57.560 58.100 -0.056 0.000 1.121 82 Y CB 1.311 39.518 38.460 -0.420 0.000 1.184 82 Y HN 0.649 nan 8.280 nan 0.000 0.469 83 E N 2.542 122.994 120.200 0.420 0.000 2.351 83 E HA 0.230 4.599 4.350 0.030 0.000 0.266 83 E C 0.135 176.956 176.600 0.367 0.000 1.031 83 E CA 0.134 56.757 56.400 0.371 0.000 0.911 83 E CB 0.587 30.465 29.700 0.296 0.000 0.986 83 E HN 0.947 nan 8.360 nan 0.000 0.446 84 G N 4.149 112.945 108.800 -0.006 0.000 3.387 84 G HA2 0.029 4.007 3.960 0.030 0.000 0.195 84 G HA3 0.029 4.007 3.960 0.030 0.000 0.195 84 G C 0.687 175.540 174.900 -0.078 0.000 1.853 84 G CA -0.373 44.764 45.100 0.061 0.000 0.879 84 G HN 0.576 nan 8.290 nan 0.000 0.651 85 R N 0.373 120.774 120.500 -0.166 0.000 2.307 85 R HA 0.255 4.613 4.340 0.030 0.000 0.199 85 R C 1.296 177.440 176.300 -0.259 0.000 1.000 85 R CA 0.604 56.620 56.100 -0.140 0.000 1.023 85 R CB -0.275 29.986 30.300 -0.066 0.000 0.908 85 R HN 0.782 nan 8.270 nan 0.000 0.473 86 G N 0.128 108.558 108.800 -0.615 0.000 2.681 86 G HA2 -0.287 3.691 3.960 0.030 0.000 0.220 86 G HA3 -0.287 3.691 3.960 0.030 0.000 0.220 86 G C -0.026 174.587 174.900 -0.478 0.000 1.353 86 G CA -0.160 44.536 45.100 -0.674 0.000 0.872 86 G HN 0.393 nan 8.290 nan 0.000 0.557 87 W N 0.001 121.329 121.300 0.046 0.000 2.584 87 W HA 0.156 4.835 4.660 0.032 0.000 0.264 87 W C 2.409 178.972 176.519 0.073 0.000 1.264 87 W CA 0.798 58.229 57.345 0.143 0.000 1.306 87 W CB 0.049 29.619 29.460 0.183 0.000 1.110 87 W HN 0.558 nan 8.180 nan 0.000 0.606 88 N N -0.443 118.403 118.700 0.244 0.000 2.282 88 N HA 0.070 4.828 4.740 0.030 0.000 0.185 88 N C 0.046 175.611 175.510 0.092 0.000 1.099 88 N CA 0.085 53.230 53.050 0.158 0.000 0.878 88 N CB 0.434 38.999 38.487 0.130 0.000 0.993 88 N HN -0.176 nan 8.380 nan 0.000 0.481 89 I N 1.659 122.263 120.570 0.055 0.000 2.354 89 I HA 0.149 4.337 4.170 0.030 0.000 0.292 89 I C 0.337 176.475 176.117 0.035 0.000 0.989 89 I CA -0.834 60.484 61.300 0.029 0.000 1.188 89 I CB 1.353 39.354 38.000 0.001 0.000 1.342 89 I HN 0.039 nan 8.210 nan 0.000 0.457 90 K N 4.108 124.529 120.400 0.034 0.000 2.484 90 K HA 0.248 4.586 4.320 0.030 0.000 0.280 90 K C 0.418 177.030 176.600 0.019 0.000 1.013 90 K CA 0.071 56.382 56.287 0.039 0.000 1.029 90 K CB 0.639 33.142 32.500 0.005 0.000 0.902 90 K HN 0.880 nan 8.250 nan 0.000 0.481 91 G N 1.642 110.489 108.800 0.077 0.000 2.535 91 G HA2 0.567 4.545 3.960 0.030 0.000 0.303 91 G HA3 0.567 4.545 3.960 0.030 0.000 0.303 91 G C -1.140 173.691 174.900 -0.115 0.000 1.237 91 G CA -0.618 44.539 45.100 0.096 0.000 0.986 91 G HN 0.699 nan 8.290 nan 0.000 0.494 92 A N -0.314 122.412 122.820 -0.157 0.000 2.842 92 A HA 0.613 4.952 4.320 0.030 0.000 0.339 92 A C 0.032 177.481 177.584 -0.225 0.000 1.177 92 A CA -0.328 51.474 52.037 -0.391 0.000 0.797 92 A CB -0.114 18.423 19.000 -0.771 0.000 1.094 92 A HN 0.994 nan 8.150 nan 0.000 0.474 93 H N -2.089 116.947 119.070 -0.055 0.000 3.899 93 H HA 0.547 5.122 4.556 0.031 0.000 0.260 93 H C 0.591 175.920 175.328 0.003 0.000 1.122 93 H CA 0.683 56.733 56.048 0.004 0.000 1.165 93 H CB 0.552 30.375 29.762 0.102 0.000 1.503 93 H HN 0.501 nan 8.280 nan 0.000 0.671 94 A N 0.737 123.445 122.820 -0.188 0.000 2.592 94 A HA 0.710 5.048 4.320 0.030 0.000 0.290 94 A C 0.964 178.629 177.584 0.135 0.000 0.998 94 A CA 0.157 52.255 52.037 0.102 0.000 0.983 94 A CB -0.291 18.840 19.000 0.217 0.000 1.240 94 A HN 1.057 nan 8.150 nan 0.000 0.535 95 G N 0.330 109.145 108.800 0.026 0.000 2.663 95 G HA2 -0.067 3.911 3.960 0.030 0.000 0.686 95 G HA3 -0.067 3.911 3.960 0.030 0.000 0.686 95 G C -1.653 173.244 174.900 -0.005 0.000 1.288 95 G CA -0.197 44.929 45.100 0.043 0.000 0.836 95 G HN 0.111 nan 8.290 nan 0.000 0.584 96 P HA -0.031 nan 4.420 nan 0.000 0.223 96 P C 1.512 178.771 177.300 -0.067 0.000 1.151 96 P CA 2.062 65.128 63.100 -0.056 0.000 0.787 96 P CB 0.063 31.731 31.700 -0.053 0.000 0.788 97 T N -2.108 112.411 114.554 -0.059 0.000 2.937 97 T HA -0.017 4.351 4.350 0.030 0.000 0.260 97 T C 1.270 175.747 174.700 -0.371 0.000 1.051 97 T CA 1.017 62.989 62.100 -0.213 0.000 1.141 97 T CB -0.474 68.254 68.868 -0.234 0.000 0.879 97 T HN 0.184 nan 8.240 nan 0.000 0.459 98 W N 1.404 122.672 121.300 -0.053 0.000 2.683 98 W HA 0.281 4.960 4.660 0.031 0.000 0.267 98 W C 2.125 178.624 176.519 -0.032 0.000 1.243 98 W CA -0.603 56.717 57.345 -0.041 0.000 1.380 98 W CB -0.257 29.191 29.460 -0.021 0.000 1.063 98 W HN 0.068 nan 8.180 nan 0.000 0.599 99 N N 1.264 119.992 118.700 0.047 0.000 2.060 99 N HA -0.175 4.583 4.740 0.030 0.000 0.195 99 N C -0.830 174.697 175.510 0.028 0.000 1.028 99 N CA 1.930 54.919 53.050 -0.102 0.000 0.861 99 N CB -2.093 36.259 38.487 -0.226 0.000 1.029 99 N HN 0.139 nan 8.380 nan 0.000 0.428 100 P HA -0.018 nan 4.420 nan 0.000 0.230 100 P C 1.038 178.388 177.300 0.084 0.000 1.158 100 P CA 0.981 64.099 63.100 0.030 0.000 0.769 100 P CB -0.111 31.579 31.700 -0.017 0.000 0.807 101 I N -3.901 116.749 120.570 0.134 0.000 4.050 101 I HA 0.332 4.520 4.170 0.030 0.000 0.327 101 I C -0.014 176.346 176.117 0.405 0.000 1.473 101 I CA -0.558 60.876 61.300 0.224 0.000 1.124 101 I CB 0.336 38.446 38.000 0.182 0.000 1.129 101 I HN -0.166 nan 8.210 nan 0.000 0.428 102 S N 0.533 116.472 115.700 0.398 0.000 2.651 102 S HA 0.687 5.175 4.470 0.030 0.000 0.279 102 S C -0.966 173.881 174.600 0.411 0.000 1.148 102 S CA -0.768 57.721 58.200 0.481 0.000 0.837 102 S CB 2.596 66.157 63.200 0.601 0.000 1.138 102 S HN 0.087 nan 8.310 nan 0.000 0.478 103 I N 1.540 122.317 120.570 0.346 0.000 2.378 103 I HA 0.498 4.687 4.170 0.030 0.000 0.291 103 I C 0.627 176.764 176.117 0.035 0.000 0.992 103 I CA -0.208 61.235 61.300 0.239 0.000 1.154 103 I CB 1.066 39.240 38.000 0.291 0.000 1.315 103 I HN 1.022 nan 8.210 nan 0.000 0.448 104 G N 7.622 116.195 108.800 -0.378 0.000 2.335 104 G HA2 0.635 4.613 3.960 0.030 0.000 0.314 104 G HA3 0.635 4.613 3.960 0.030 0.000 0.314 104 G C -0.459 174.303 174.900 -0.229 0.000 1.129 104 G CA -0.411 44.215 45.100 -0.789 0.000 0.912 104 G HN 0.615 nan 8.290 nan 0.000 0.443 105 I N 0.229 120.750 120.570 -0.082 0.000 2.404 105 I HA 0.791 4.979 4.170 0.030 0.000 0.293 105 I C -0.453 175.591 176.117 -0.122 0.000 0.992 105 I CA -0.781 60.488 61.300 -0.052 0.000 1.149 105 I CB 2.484 40.465 38.000 -0.031 0.000 1.315 105 I HN 0.318 nan 8.210 nan 0.000 0.446 106 S N 5.616 121.139 115.700 -0.295 0.000 2.502 106 S HA 0.630 5.118 4.470 0.030 0.000 0.304 106 S C -0.902 173.558 174.600 -0.234 0.000 1.097 106 S CA -0.500 57.478 58.200 -0.370 0.000 1.045 106 S CB 0.750 63.197 63.200 -1.254 0.000 1.019 106 S HN 0.496 nan 8.310 nan 0.000 0.481 107 F N 3.983 123.906 119.950 -0.045 0.000 2.427 107 F HA 0.384 4.927 4.527 0.026 0.000 0.352 107 F C 0.920 176.813 175.800 0.155 0.000 1.100 107 F CA -0.435 57.601 58.000 0.060 0.000 1.191 107 F CB 0.958 39.971 39.000 0.022 0.000 1.128 107 F HN 0.334 nan 8.300 nan 0.000 0.533 108 M N 3.929 123.669 119.600 0.233 0.000 2.156 108 M HA 0.457 4.955 4.480 0.030 0.000 0.345 108 M C 0.428 176.876 176.300 0.247 0.000 1.398 108 M CA 0.180 55.564 55.300 0.139 0.000 1.148 108 M CB 0.014 32.600 32.600 -0.023 0.000 1.663 108 M HN 0.854 nan 8.290 nan 0.000 0.464 109 G N 2.447 111.323 108.800 0.126 0.000 2.369 109 G HA2 -0.073 3.906 3.960 0.030 0.000 0.295 109 G HA3 -0.073 3.906 3.960 0.030 0.000 0.295 109 G C -2.036 172.676 174.900 -0.313 0.000 1.298 109 G CA -0.961 44.089 45.100 -0.083 0.000 0.940 109 G HN 0.604 nan 8.290 nan 0.000 0.536 110 N N -0.319 118.105 118.700 -0.459 0.000 2.407 110 N HA 0.491 5.249 4.740 0.030 0.000 0.277 110 N C -0.985 174.283 175.510 -0.404 0.000 0.995 110 N CA -0.510 52.409 53.050 -0.218 0.000 0.903 110 N CB 1.210 39.626 38.487 -0.119 0.000 1.218 110 N HN 0.448 nan 8.380 nan 0.000 0.487 111 Y N 3.052 123.546 120.300 0.322 0.000 2.801 111 Y HA 0.265 4.830 4.550 0.025 0.000 0.318 111 Y C 1.577 177.457 175.900 -0.033 0.000 1.073 111 Y CA -0.398 57.725 58.100 0.038 0.000 1.360 111 Y CB 0.363 38.773 38.460 -0.084 0.000 1.220 111 Y HN 0.444 nan 8.280 nan 0.000 0.536 112 M N -0.103 119.537 119.600 0.067 0.000 2.236 112 M HA -0.037 4.462 4.480 0.030 0.000 0.266 112 M C 0.564 176.876 176.300 0.021 0.000 1.070 112 M CA 1.346 56.665 55.300 0.032 0.000 1.137 112 M CB -0.170 32.453 32.600 0.039 0.000 1.378 112 M HN 0.321 nan 8.290 nan 0.000 0.426 113 N N 0.237 118.948 118.700 0.019 0.000 2.299 113 N HA 0.222 4.980 4.740 0.030 0.000 0.246 113 N C -0.574 174.946 175.510 0.017 0.000 1.254 113 N CA 0.062 53.120 53.050 0.012 0.000 0.879 113 N CB 1.504 39.994 38.487 0.005 0.000 1.214 113 N HN 0.245 nan 8.380 nan 0.000 0.510 114 R N 0.157 120.683 120.500 0.044 0.000 2.668 114 R HA 0.473 4.831 4.340 0.030 0.000 0.272 114 R C -0.744 175.668 176.300 0.185 0.000 1.019 114 R CA -0.785 55.356 56.100 0.068 0.000 0.894 114 R CB 2.626 32.927 30.300 0.002 0.000 1.228 114 R HN -0.104 nan 8.270 nan 0.000 0.460 115 V N -0.438 119.542 119.914 0.111 0.000 2.732 115 V HA 0.678 4.817 4.120 0.030 0.000 0.310 115 V C -2.547 173.560 176.094 0.021 0.000 1.053 115 V CA -2.572 59.743 62.300 0.026 0.000 0.957 115 V CB 1.530 33.326 31.823 -0.044 0.000 1.018 115 V HN 0.573 nan 8.190 nan 0.000 0.452 116 P HA 0.394 nan 4.420 nan 0.000 0.277 116 P C -2.660 174.614 177.300 -0.043 0.000 1.240 116 P CA -1.396 61.604 63.100 -0.167 0.000 0.798 116 P CB 0.030 31.423 31.700 -0.512 0.000 0.979 117 P HA 0.095 nan 4.420 nan 0.000 0.272 117 P C -2.098 175.226 177.300 0.040 0.000 1.230 117 P CA -1.360 61.758 63.100 0.029 0.000 0.788 117 P CB -0.293 31.432 31.700 0.041 0.000 0.949 118 P HA -0.187 nan 4.420 nan 0.000 0.216 118 P C 1.628 178.960 177.300 0.053 0.000 1.153 118 P CA 1.946 65.070 63.100 0.040 0.000 0.858 118 P CB -0.226 31.490 31.700 0.027 0.000 0.789 119 R N -0.538 119.991 120.500 0.049 0.000 2.152 119 R HA 0.013 4.372 4.340 0.030 0.000 0.232 119 R C 2.021 178.363 176.300 0.070 0.000 1.117 119 R CA 1.543 57.672 56.100 0.048 0.000 0.981 119 R CB -1.287 29.037 30.300 0.041 0.000 0.870 119 R HN 0.065 nan 8.270 nan 0.000 0.451 120 A N 1.856 124.742 122.820 0.111 0.000 1.898 120 A HA 0.060 4.399 4.320 0.030 0.000 0.214 120 A C 2.253 179.992 177.584 0.258 0.000 1.183 120 A CA 0.723 52.867 52.037 0.178 0.000 0.622 120 A CB -0.316 18.842 19.000 0.263 0.000 0.824 120 A HN 0.261 nan 8.150 nan 0.000 0.444 121 L N -1.019 120.355 121.223 0.251 0.000 2.093 121 L HA -0.134 4.224 4.340 0.030 0.000 0.208 121 L C 2.830 179.779 176.870 0.131 0.000 1.085 121 L CA 1.099 56.113 54.840 0.289 0.000 0.755 121 L CB -0.459 41.732 42.059 0.219 0.000 0.904 121 L HN 0.333 nan 8.230 nan 0.000 0.435 122 R N 0.019 120.557 120.500 0.063 0.000 2.081 122 R HA -0.133 4.225 4.340 0.030 0.000 0.235 122 R C 2.463 178.748 176.300 -0.025 0.000 1.131 122 R CA 1.328 57.426 56.100 -0.002 0.000 0.960 122 R CB -0.492 29.807 30.300 -0.002 0.000 0.856 122 R HN 0.350 nan 8.270 nan 0.000 0.436 123 A N 1.334 124.149 122.820 -0.009 0.000 1.883 123 A HA -0.178 4.160 4.320 0.030 0.000 0.217 123 A C 2.380 179.908 177.584 -0.094 0.000 1.186 123 A CA 1.903 53.908 52.037 -0.055 0.000 0.624 123 A CB -0.673 18.295 19.000 -0.054 0.000 0.822 123 A HN 0.419 nan 8.150 nan 0.000 0.444 124 A N -1.280 121.503 122.820 -0.061 0.000 1.902 124 A HA -0.171 4.167 4.320 0.030 0.000 0.217 124 A C 2.135 179.655 177.584 -0.105 0.000 1.181 124 A CA 1.590 53.584 52.037 -0.073 0.000 0.623 124 A CB -0.442 18.641 19.000 0.138 0.000 0.818 124 A HN 0.545 nan 8.150 nan 0.000 0.443 125 Q N -0.550 119.153 119.800 -0.162 0.000 2.172 125 Q HA -0.154 4.204 4.340 0.030 0.000 0.200 125 Q C 1.868 177.772 176.000 -0.159 0.000 0.964 125 Q CA 1.531 57.180 55.803 -0.257 0.000 0.855 125 Q CB -0.451 28.082 28.738 -0.341 0.000 0.918 125 Q HN 0.766 nan 8.270 nan 0.000 0.444 126 N N 1.045 119.672 118.700 -0.122 0.000 2.216 126 N HA -0.139 4.619 4.740 0.030 0.000 0.183 126 N C 1.673 177.125 175.510 -0.096 0.000 1.017 126 N CA 0.516 53.508 53.050 -0.096 0.000 0.861 126 N CB -0.153 38.287 38.487 -0.079 0.000 0.986 126 N HN 0.147 nan 8.380 nan 0.000 0.428 127 L N 0.414 121.563 121.223 -0.124 0.000 2.046 127 L HA 0.035 4.393 4.340 0.030 0.000 0.208 127 L C 1.923 178.768 176.870 -0.041 0.000 1.077 127 L CA 1.485 56.241 54.840 -0.141 0.000 0.747 127 L CB -0.547 41.337 42.059 -0.292 0.000 0.896 127 L HN 0.236 nan 8.230 nan 0.000 0.432 128 L N -0.590 120.575 121.223 -0.097 0.000 2.141 128 L HA -0.121 4.237 4.340 0.030 0.000 0.209 128 L C 2.681 179.445 176.870 -0.178 0.000 1.094 128 L CA 0.989 55.731 54.840 -0.163 0.000 0.763 128 L CB -1.028 40.885 42.059 -0.244 0.000 0.908 128 L HN 0.399 nan 8.230 nan 0.000 0.437 129 A N -0.521 122.232 122.820 -0.112 0.000 1.898 129 A HA -0.263 4.076 4.320 0.030 0.000 0.216 129 A C 2.516 180.036 177.584 -0.107 0.000 1.181 129 A CA 1.658 53.645 52.037 -0.084 0.000 0.620 129 A CB -1.170 17.791 19.000 -0.065 0.000 0.819 129 A HN 0.598 nan 8.150 nan 0.000 0.442 130 C N -0.272 118.970 119.300 -0.096 0.000 2.425 130 C HA 0.047 4.525 4.460 0.030 0.000 0.277 130 C C 2.855 177.683 174.990 -0.270 0.000 1.280 130 C CA 1.175 60.129 59.018 -0.107 0.000 1.744 130 C CB -1.610 26.119 27.740 -0.018 0.000 1.989 130 C HN 0.575 nan 8.230 nan 0.000 0.491 131 G N 0.232 108.802 108.800 -0.382 0.000 2.422 131 G HA2 -0.115 3.863 3.960 0.030 0.000 0.218 131 G HA3 -0.115 3.863 3.960 0.030 0.000 0.218 131 G C 1.721 176.262 174.900 -0.597 0.000 1.146 131 G CA 1.331 45.836 45.100 -0.991 0.000 0.769 131 G HN 0.482 nan 8.290 nan 0.000 0.547 132 V N 1.394 121.113 119.914 -0.325 0.000 2.358 132 V HA -0.065 4.073 4.120 0.030 0.000 0.246 132 V C 3.296 179.294 176.094 -0.161 0.000 1.047 132 V CA 1.880 64.075 62.300 -0.174 0.000 1.035 132 V CB -0.722 31.078 31.823 -0.038 0.000 0.658 132 V HN 0.452 nan 8.190 nan 0.000 0.452 133 A N -0.507 122.218 122.820 -0.158 0.000 2.019 133 A HA -0.106 4.232 4.320 0.030 0.000 0.219 133 A C 2.135 179.628 177.584 -0.152 0.000 1.164 133 A CA 1.532 53.495 52.037 -0.124 0.000 0.644 133 A CB -0.443 18.498 19.000 -0.099 0.000 0.805 133 A HN 0.531 nan 8.150 nan 0.000 0.449 134 L N -1.989 119.089 121.223 -0.242 0.000 2.446 134 L HA 0.183 4.541 4.340 0.030 0.000 0.219 134 L C 1.815 178.551 176.870 -0.224 0.000 1.116 134 L CA 0.658 55.349 54.840 -0.248 0.000 0.844 134 L CB -0.055 41.776 42.059 -0.380 0.000 0.970 134 L HN 0.578 nan 8.230 nan 0.000 0.457 135 G N -0.760 107.903 108.800 -0.228 0.000 2.176 135 G HA2 -0.306 3.672 3.960 0.030 0.000 0.232 135 G HA3 -0.306 3.672 3.960 0.030 0.000 0.232 135 G C 0.997 175.787 174.900 -0.183 0.000 0.986 135 G CA 0.406 45.410 45.100 -0.160 0.000 0.643 135 G HN 0.373 nan 8.290 nan 0.000 0.522 136 A N -0.626 121.994 122.820 -0.334 0.000 1.968 136 A HA 0.611 4.949 4.320 0.030 0.000 0.217 136 A C 1.176 178.658 177.584 -0.169 0.000 1.169 136 A CA 1.260 53.118 52.037 -0.298 0.000 0.638 136 A CB 0.028 18.627 19.000 -0.669 0.000 0.812 136 A HN 0.756 nan 8.150 nan 0.000 0.446 137 L N -0.287 120.797 121.223 -0.233 0.000 2.342 137 L HA 0.410 4.768 4.340 0.030 0.000 0.271 137 L C 0.033 176.888 176.870 -0.025 0.000 1.008 137 L CA -0.975 53.803 54.840 -0.103 0.000 0.818 137 L CB 1.726 43.652 42.059 -0.222 0.000 1.296 137 L HN 0.183 nan 8.230 nan 0.000 0.427 138 R N 0.336 120.872 120.500 0.059 0.000 2.643 138 R HA 0.030 4.388 4.340 0.030 0.000 0.270 138 R C 1.274 177.678 176.300 0.172 0.000 1.061 138 R CA 0.246 56.394 56.100 0.080 0.000 1.107 138 R CB 0.750 31.088 30.300 0.065 0.000 0.999 138 R HN 0.827 nan 8.270 nan 0.000 0.460 139 S N 1.285 117.056 115.700 0.119 0.000 2.442 139 S HA -0.154 4.335 4.470 0.030 0.000 0.236 139 S C 1.026 175.749 174.600 0.204 0.000 1.007 139 S CA 1.179 59.473 58.200 0.156 0.000 0.965 139 S CB -0.179 63.068 63.200 0.078 0.000 0.773 139 S HN 0.793 nan 8.310 nan 0.000 0.504 140 N N 0.961 119.741 118.700 0.133 0.000 2.453 140 N HA 0.063 4.821 4.740 0.030 0.000 0.270 140 N C -0.139 175.418 175.510 0.078 0.000 1.195 140 N CA -0.846 52.239 53.050 0.059 0.000 0.902 140 N CB -0.890 37.593 38.487 -0.007 0.000 1.186 140 N HN 0.660 nan 8.380 nan 0.000 0.510 141 Y N 0.128 120.529 120.300 0.169 0.000 2.652 141 Y HA 0.261 4.829 4.550 0.030 0.000 0.344 141 Y C -0.150 175.874 175.900 0.207 0.000 1.254 141 Y CA -0.653 57.510 58.100 0.104 0.000 1.480 141 Y CB 0.383 38.881 38.460 0.064 0.000 1.345 141 Y HN 0.016 nan 8.280 nan 0.000 0.617 142 E N 2.219 122.569 120.200 0.249 0.000 2.171 142 E HA 0.510 4.878 4.350 0.030 0.000 0.271 142 E C -1.295 175.570 176.600 0.442 0.000 0.916 142 E CA -1.101 55.451 56.400 0.254 0.000 0.774 142 E CB 2.273 32.109 29.700 0.226 0.000 1.128 142 E HN 0.540 nan 8.360 nan 0.000 0.403 143 V N 4.105 124.251 119.914 0.386 0.000 2.481 143 V HA 0.311 4.449 4.120 0.030 0.000 0.286 143 V C -0.059 176.165 176.094 0.216 0.000 1.042 143 V CA -0.587 61.970 62.300 0.429 0.000 0.928 143 V CB 1.076 33.255 31.823 0.594 0.000 0.986 143 V HN 0.534 nan 8.190 nan 0.000 0.462 144 K N 2.789 123.305 120.400 0.193 0.000 2.375 144 K HA 0.595 4.933 4.320 0.030 0.000 0.249 144 K C 0.072 176.790 176.600 0.197 0.000 0.942 144 K CA -0.445 55.873 56.287 0.052 0.000 0.806 144 K CB 2.337 34.722 32.500 -0.191 0.000 1.227 144 K HN 0.792 nan 8.250 nan 0.000 0.430 145 G N -0.152 108.841 108.800 0.321 0.000 2.476 145 G HA2 0.067 4.045 3.960 0.030 0.000 0.269 145 G HA3 0.067 4.045 3.960 0.030 0.000 0.269 145 G C 0.711 175.734 174.900 0.205 0.000 1.195 145 G CA -0.199 45.103 45.100 0.337 0.000 0.843 145 G HN 0.850 nan 8.290 nan 0.000 0.545 146 H N 1.145 120.259 119.070 0.073 0.000 2.352 146 H HA -0.170 4.404 4.556 0.030 0.000 0.299 146 H C 2.584 177.891 175.328 -0.034 0.000 1.097 146 H CA 1.565 57.636 56.048 0.039 0.000 1.311 146 H CB 0.279 30.108 29.762 0.112 0.000 1.377 146 H HN 0.611 nan 8.280 nan 0.000 0.504 147 R N 0.355 120.805 120.500 -0.083 0.000 2.293 147 R HA -0.082 4.276 4.340 0.030 0.000 0.219 147 R C 0.599 176.809 176.300 -0.150 0.000 1.091 147 R CA 1.537 57.501 56.100 -0.226 0.000 1.004 147 R CB 0.014 30.080 30.300 -0.390 0.000 0.865 147 R HN 0.373 nan 8.270 nan 0.000 0.469 148 D N 0.972 121.332 120.400 -0.067 0.000 2.348 148 D HA -0.033 4.625 4.640 0.030 0.000 0.211 148 D C 1.656 177.873 176.300 -0.138 0.000 0.998 148 D CA 1.020 54.989 54.000 -0.052 0.000 0.873 148 D CB 0.830 41.638 40.800 0.013 0.000 0.925 148 D HN 0.361 nan 8.370 nan 0.000 0.524 149 V N -3.386 116.417 119.914 -0.184 0.000 3.502 149 V HA 0.311 4.449 4.120 0.030 0.000 0.288 149 V C 0.243 176.310 176.094 -0.045 0.000 1.461 149 V CA -0.163 61.984 62.300 -0.254 0.000 1.029 149 V CB 0.517 31.868 31.823 -0.786 0.000 0.843 149 V HN -0.153 nan 8.190 nan 0.000 0.438 150 Q N 1.377 121.150 119.800 -0.046 0.000 2.418 150 Q HA 0.434 4.793 4.340 0.030 0.000 0.282 150 Q C -3.113 172.812 176.000 -0.126 0.000 1.044 150 Q CA -1.801 53.976 55.803 -0.043 0.000 0.813 150 Q CB 3.175 31.903 28.738 -0.016 0.000 1.428 150 Q HN 0.136 nan 8.270 nan 0.000 0.402 151 P HA 0.087 nan 4.420 nan 0.000 0.280 151 P C -0.663 176.560 177.300 -0.128 0.000 1.300 151 P CA 0.335 63.380 63.100 -0.092 0.000 0.785 151 P CB 0.891 32.564 31.700 -0.044 0.000 0.874 152 T N 2.057 116.511 114.554 -0.167 0.000 2.774 152 T HA 0.183 4.552 4.350 0.030 0.000 0.325 152 T C 0.698 175.311 174.700 -0.144 0.000 1.753 152 T CA -0.601 61.407 62.100 -0.152 0.000 1.024 152 T CB 0.303 69.016 68.868 -0.258 0.000 1.628 152 T HN 0.082 nan 8.240 nan 0.000 0.497 153 L N 1.405 122.589 121.223 -0.065 0.000 2.341 153 L HA 0.233 4.591 4.340 0.030 0.000 0.214 153 L C 1.695 178.504 176.870 -0.101 0.000 1.115 153 L CA 0.294 55.091 54.840 -0.071 0.000 0.820 153 L CB -0.177 41.887 42.059 0.009 0.000 0.944 153 L HN 0.635 nan 8.230 nan 0.000 0.452 154 S N 1.509 117.222 115.700 0.021 0.000 2.558 154 S HA 0.035 4.523 4.470 0.030 0.000 0.291 154 S C -1.568 172.993 174.600 -0.065 0.000 1.306 154 S CA -0.958 57.276 58.200 0.058 0.000 1.056 154 S CB 0.548 64.024 63.200 0.460 0.000 0.836 154 S HN 0.051 nan 8.310 nan 0.000 0.504 155 P HA 0.249 nan 4.420 nan 0.000 0.249 155 P C 0.374 177.236 177.300 -0.731 0.000 1.544 155 P CA 0.276 63.194 63.100 -0.304 0.000 0.932 155 P CB -0.886 30.787 31.700 -0.045 0.000 1.524 156 G N 1.038 109.455 108.800 -0.638 0.000 2.785 156 G HA2 -0.177 3.801 3.960 0.030 0.000 0.686 156 G HA3 -0.177 3.801 3.960 0.030 0.000 0.686 156 G C 0.076 174.898 174.900 -0.129 0.000 1.155 156 G CA -0.462 44.426 45.100 -0.352 0.000 0.760 156 G HN 0.004 nan 8.290 nan 0.000 0.624 157 D N 0.732 121.096 120.400 -0.060 0.000 2.126 157 D HA -0.144 4.514 4.640 0.030 0.000 0.190 157 D C 2.620 178.919 176.300 -0.002 0.000 1.001 157 D CA 1.691 55.686 54.000 -0.009 0.000 0.841 157 D CB 0.044 40.838 40.800 -0.009 0.000 0.949 157 D HN 0.462 nan 8.370 nan 0.000 0.446 158 R N -0.001 120.488 120.500 -0.019 0.000 2.092 158 R HA -0.052 4.306 4.340 0.030 0.000 0.231 158 R C 2.301 178.522 176.300 -0.132 0.000 1.119 158 R CA 0.327 56.396 56.100 -0.051 0.000 0.970 158 R CB -1.133 29.157 30.300 -0.017 0.000 0.864 158 R HN 0.262 nan 8.270 nan 0.000 0.440 159 L N 0.129 121.254 121.223 -0.163 0.000 2.109 159 L HA -0.100 4.259 4.340 0.030 0.000 0.207 159 L C 2.172 178.845 176.870 -0.328 0.000 1.086 159 L CA 1.482 56.112 54.840 -0.350 0.000 0.760 159 L CB -0.798 40.964 42.059 -0.496 0.000 0.910 159 L HN 0.078 nan 8.230 nan 0.000 0.437 160 Y N 0.589 120.696 120.300 -0.322 0.000 2.224 160 Y HA -0.224 4.343 4.550 0.029 0.000 0.289 160 Y C 2.557 178.246 175.900 -0.352 0.000 1.146 160 Y CA 2.108 60.021 58.100 -0.312 0.000 1.182 160 Y CB -0.178 38.154 38.460 -0.213 0.000 0.983 160 Y HN 0.443 nan 8.280 nan 0.000 0.524 161 E N -0.050 119.967 120.200 -0.305 0.000 2.077 161 E HA -0.200 4.168 4.350 0.030 0.000 0.193 161 E C 2.138 178.479 176.600 -0.431 0.000 0.989 161 E CA 1.635 57.825 56.400 -0.350 0.000 0.800 161 E CB -0.265 29.329 29.700 -0.177 0.000 0.746 161 E HN 0.593 nan 8.360 nan 0.000 0.452 162 I N 1.343 121.662 120.570 -0.419 0.000 2.202 162 I HA -0.245 3.943 4.170 0.030 0.000 0.242 162 I C 2.549 178.201 176.117 -0.775 0.000 1.091 162 I CA 0.933 61.971 61.300 -0.436 0.000 1.368 162 I CB -0.381 37.411 38.000 -0.347 0.000 1.058 162 I HN 0.267 nan 8.210 nan 0.000 0.410 163 I N -1.298 118.624 120.570 -1.081 0.000 2.614 163 I HA -0.222 3.966 4.170 0.030 0.000 0.258 163 I C 2.135 177.580 176.117 -1.120 0.000 1.189 163 I CA 1.286 61.643 61.300 -1.571 0.000 1.462 163 I CB -0.612 36.655 38.000 -1.222 0.000 1.092 163 I HN 0.291 nan 8.210 nan 0.000 0.442 164 Q N 1.340 120.448 119.800 -1.153 0.000 2.364 164 Q HA -0.122 4.236 4.340 0.030 0.000 0.207 164 Q C 2.165 177.781 176.000 -0.640 0.000 0.970 164 Q CA 1.981 56.956 55.803 -1.380 0.000 0.888 164 Q CB -0.075 27.986 28.738 -1.129 0.000 0.951 164 Q HN 0.804 nan 8.270 nan 0.000 0.469 165 T N -3.168 111.152 114.554 -0.390 0.000 3.067 165 T HA -0.032 4.336 4.350 0.030 0.000 0.257 165 T C 0.295 175.089 174.700 0.156 0.000 1.105 165 T CA -0.438 61.609 62.100 -0.088 0.000 1.104 165 T CB -0.015 68.828 68.868 -0.041 0.000 0.925 165 T HN 0.069 nan 8.240 nan 0.000 0.498 166 W N 2.526 123.797 121.300 -0.047 0.000 2.231 166 W HA 0.432 5.108 4.660 0.027 0.000 0.341 166 W C 1.950 178.527 176.519 0.097 0.000 1.298 166 W CA -1.212 56.166 57.345 0.055 0.000 1.266 166 W CB 0.156 29.685 29.460 0.114 0.000 1.172 166 W HN 0.167 nan 8.180 nan 0.000 0.568 167 S N 1.506 117.368 115.700 0.270 0.000 2.387 167 S HA -0.270 4.218 4.470 0.030 0.000 0.230 167 S C 1.365 175.974 174.600 0.015 0.000 1.035 167 S CA 1.895 60.157 58.200 0.103 0.000 1.014 167 S CB -0.230 62.992 63.200 0.037 0.000 0.836 167 S HN 0.515 nan 8.310 nan 0.000 0.466 168 H N -1.456 117.648 119.070 0.057 0.000 2.539 168 H HA 0.285 4.860 4.556 0.031 0.000 0.269 168 H C -0.060 175.335 175.328 0.113 0.000 0.980 168 H CA -0.014 55.997 56.048 -0.061 0.000 1.152 168 H CB -0.203 29.297 29.762 -0.436 0.000 1.407 168 H HN 0.478 nan 8.280 nan 0.000 0.564 169 Y N 1.813 122.244 120.300 0.219 0.000 2.610 169 Y HA 0.183 4.752 4.550 0.030 0.000 0.332 169 Y C 0.286 176.246 175.900 0.100 0.000 1.201 169 Y CA -0.339 57.860 58.100 0.165 0.000 1.465 169 Y CB 0.280 38.797 38.460 0.096 0.000 1.283 169 Y HN 0.030 nan 8.280 nan 0.000 0.563 170 R N 4.861 124.986 120.500 -0.625 0.000 2.538 170 R HA 0.648 5.006 4.340 0.030 0.000 0.292 170 R C -0.514 175.454 176.300 -0.553 0.000 1.008 170 R CA -0.001 55.874 56.100 -0.376 0.000 0.896 170 R CB 0.882 31.127 30.300 -0.092 0.000 1.187 170 R HN 0.979 nan 8.270 nan 0.000 0.440 171 A N 0.000 122.662 122.820 -0.264 0.000 2.254 171 A HA 0.000 4.338 4.320 0.030 0.000 0.244 171 A CA 0.000 51.978 52.037 -0.098 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