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 3c2x_1_A 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 0.000 176.587 176.600 -0.022 0.000 1.382 1 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 2 D N 1.289 121.671 120.400 -0.031 0.000 2.412 2 D HA 0.217 4.857 4.640 0.000 0.000 0.276 2 D C -1.780 174.496 176.300 -0.040 0.000 1.196 2 D CA -1.511 52.468 54.000 -0.035 0.000 0.905 2 D CB 1.561 42.335 40.800 -0.043 0.000 1.081 2 D HN -0.078 nan 8.370 nan 0.000 0.502 3 P HA 0.011 nan 4.420 nan 0.000 0.234 3 P C -1.605 175.681 177.300 -0.023 0.000 1.162 3 P CA 0.101 63.189 63.100 -0.021 0.000 0.759 3 P CB -0.285 31.410 31.700 -0.008 0.000 0.813 4 P HA -0.028 nan 4.420 nan 0.000 0.279 4 P C -0.082 177.201 177.300 -0.027 0.000 1.278 4 P CA 0.037 63.121 63.100 -0.027 0.000 0.846 4 P CB -0.022 31.660 31.700 -0.030 0.000 1.218 5 A N -0.298 122.507 122.820 -0.026 0.000 2.888 5 A HA 0.125 4.446 4.320 0.000 0.000 0.290 5 A C 0.016 177.582 177.584 -0.031 0.000 1.736 5 A CA 0.562 52.584 52.037 -0.025 0.000 1.244 5 A CB -1.702 17.284 19.000 -0.024 0.000 0.973 5 A HN 0.465 nan 8.150 nan 0.000 0.595 6 c N 1.432 120.018 118.600 -0.023 0.000 2.924 6 c HA 0.567 5.137 4.570 0.000 0.000 0.400 6 c C 0.875 174.965 174.090 0.000 0.000 1.032 6 c CA -0.112 56.203 56.329 -0.023 0.000 1.236 6 c CB 0.339 42.822 42.510 -0.046 0.000 1.660 6 c HN 2.073 nan 8.230 nan 0.000 0.510 7 G N 4.313 113.105 108.800 -0.014 0.000 2.869 7 G HA2 -0.087 3.873 3.960 0.000 0.000 0.780 7 G HA3 -0.087 3.873 3.960 0.000 0.000 0.780 7 G C -0.103 174.786 174.900 -0.019 0.000 1.407 7 G CA 0.159 45.244 45.100 -0.024 0.000 0.963 7 G HN 1.483 nan 8.290 nan 0.000 0.551 8 S N -0.421 115.255 115.700 -0.040 0.000 2.457 8 S HA 0.721 5.191 4.470 0.000 0.000 0.289 8 S C 0.073 174.633 174.600 -0.067 0.000 1.163 8 S CA -0.624 57.549 58.200 -0.045 0.000 1.078 8 S CB 1.583 64.751 63.200 -0.053 0.000 0.987 8 S HN 0.674 nan 8.310 nan 0.000 0.482 9 I N 2.315 122.857 120.570 -0.048 0.000 2.534 9 I HA 0.222 4.392 4.170 0.000 0.000 0.288 9 I C -0.848 175.241 176.117 -0.047 0.000 1.077 9 I CA -1.087 60.181 61.300 -0.053 0.000 1.051 9 I CB 2.272 40.288 38.000 0.027 0.000 1.234 9 I HN 0.341 nan 8.210 nan 0.000 0.425 10 V N 8.306 128.134 119.914 -0.143 0.000 2.421 10 V HA 0.123 4.243 4.120 0.000 0.000 0.271 10 V C -1.750 174.435 176.094 0.152 0.000 1.031 10 V CA -1.108 61.142 62.300 -0.083 0.000 1.032 10 V CB 0.029 31.628 31.823 -0.373 0.000 1.009 10 V HN 0.532 nan 8.190 nan 0.000 0.477 11 P HA 0.158 nan 4.420 nan 0.000 0.272 11 P C 0.735 178.090 177.300 0.091 0.000 1.230 11 P CA -0.288 62.891 63.100 0.132 0.000 0.788 11 P CB 1.023 32.756 31.700 0.054 0.000 0.949 12 R N 1.060 121.525 120.500 -0.057 0.000 2.113 12 R HA -0.173 4.167 4.340 0.000 0.000 0.244 12 R C 2.319 178.192 176.300 -0.712 0.000 1.142 12 R CA 1.811 57.571 56.100 -0.568 0.000 0.953 12 R CB -0.379 29.707 30.300 -0.357 0.000 0.860 12 R HN 0.509 nan 8.270 nan 0.000 0.438 13 R N 0.252 120.559 120.500 -0.322 0.000 2.280 13 R HA -0.093 4.247 4.340 0.000 0.000 0.207 13 R C 1.927 178.143 176.300 -0.141 0.000 1.043 13 R CA 0.746 56.706 56.100 -0.233 0.000 1.006 13 R CB -0.024 30.198 30.300 -0.130 0.000 0.885 13 R HN 0.424 nan 8.270 nan 0.000 0.467 14 E N 0.744 120.899 120.200 -0.076 0.000 2.170 14 E HA -0.105 4.245 4.350 0.000 0.000 0.191 14 E C 1.174 177.875 176.600 0.168 0.000 0.981 14 E CA 0.602 57.035 56.400 0.056 0.000 0.830 14 E CB 0.151 29.912 29.700 0.103 0.000 0.775 14 E HN 0.496 nan 8.360 nan 0.000 0.470 15 W N 0.254 121.618 121.300 0.107 0.000 3.330 15 W HA 0.364 5.024 4.660 -0.000 0.000 0.348 15 W C -0.510 176.051 176.519 0.070 0.000 1.205 15 W CA -0.410 57.011 57.345 0.127 0.000 1.841 15 W CB -0.306 29.283 29.460 0.215 0.000 1.084 15 W HN -0.077 nan 8.180 nan 0.000 0.665 16 R N 0.642 121.091 120.500 -0.086 0.000 3.332 16 R HA -0.147 4.193 4.340 0.000 0.000 0.263 16 R C 0.376 176.523 176.300 -0.255 0.000 1.053 16 R CA 0.618 56.640 56.100 -0.129 0.000 0.705 16 R CB -2.058 28.250 30.300 0.012 0.000 1.166 16 R HN 0.258 nan 8.270 nan 0.000 0.427 17 A N 0.802 123.191 122.820 -0.718 0.000 2.407 17 A HA 0.423 4.743 4.320 0.000 0.000 0.248 17 A C 0.771 178.152 177.584 -0.338 0.000 1.082 17 A CA -0.335 51.211 52.037 -0.818 0.000 0.785 17 A CB 0.392 18.426 19.000 -1.611 0.000 1.020 17 A HN 0.323 nan 8.150 nan 0.000 0.489 18 L N 1.445 122.578 121.223 -0.151 0.000 2.452 18 L HA 0.351 4.691 4.340 0.000 0.000 0.267 18 L C 1.185 178.005 176.870 -0.083 0.000 1.188 18 L CA -0.291 54.507 54.840 -0.069 0.000 0.821 18 L CB 0.479 42.539 42.059 0.003 0.000 1.102 18 L HN 0.846 nan 8.230 nan 0.000 0.470 19 A N 2.221 125.005 122.820 -0.061 0.000 2.466 19 A HA 0.234 4.554 4.320 0.000 0.000 0.238 19 A C 0.286 177.862 177.584 -0.014 0.000 1.074 19 A CA -0.043 51.965 52.037 -0.050 0.000 0.774 19 A CB 0.440 19.419 19.000 -0.035 0.000 1.015 19 A HN 0.656 nan 8.150 nan 0.000 0.498 20 S N -0.320 115.376 115.700 -0.006 0.000 2.562 20 S HA 0.336 4.806 4.470 0.000 0.000 0.275 20 S C 0.378 174.990 174.600 0.021 0.000 1.281 20 S CA -0.471 57.742 58.200 0.022 0.000 1.045 20 S CB 0.514 63.729 63.200 0.025 0.000 0.962 20 S HN 0.599 nan 8.310 nan 0.000 0.503 21 E N 2.021 122.241 120.200 0.034 0.000 2.501 21 E HA 0.178 4.528 4.350 0.000 0.000 0.201 21 E C -0.200 176.416 176.600 0.026 0.000 1.016 21 E CA -0.010 56.406 56.400 0.028 0.000 0.920 21 E CB -0.040 29.680 29.700 0.034 0.000 1.023 21 E HN 0.571 nan 8.360 nan 0.000 0.474 22 c N 1.370 119.987 118.600 0.028 0.000 2.593 22 c HA 0.302 4.872 4.570 0.000 0.000 0.409 22 c C 1.665 175.763 174.090 0.012 0.000 1.304 22 c CA -0.431 55.909 56.329 0.018 0.000 2.007 22 c CB 0.551 43.071 42.510 0.017 0.000 2.614 22 c HN 0.272 nan 8.230 nan 0.000 0.585 23 R N 0.506 121.011 120.500 0.008 0.000 2.492 23 R HA 0.132 4.472 4.340 0.000 0.000 0.219 23 R C 0.086 176.390 176.300 0.008 0.000 0.886 23 R CA -0.007 56.098 56.100 0.008 0.000 1.003 23 R CB -0.201 30.104 30.300 0.008 0.000 1.345 23 R HN 0.747 nan 8.270 nan 0.000 0.631 24 E N 2.352 122.553 120.200 0.002 0.000 2.351 24 E HA 0.056 4.406 4.350 0.000 0.000 0.266 24 E C -0.171 176.435 176.600 0.011 0.000 1.031 24 E CA 0.393 56.793 56.400 0.001 0.000 0.911 24 E CB 0.664 30.357 29.700 -0.011 0.000 0.986 24 E HN -0.037 nan 8.360 nan 0.000 0.446 25 R N 2.509 123.021 120.500 0.019 0.000 2.549 25 R HA 0.472 4.812 4.340 0.000 0.000 0.267 25 R C -0.056 176.270 176.300 0.043 0.000 1.045 25 R CA -0.792 55.328 56.100 0.034 0.000 1.115 25 R CB 0.875 31.197 30.300 0.036 0.000 1.121 25 R HN 0.358 nan 8.270 nan 0.000 0.543 26 L N 0.294 121.555 121.223 0.064 0.000 2.375 26 L HA 0.316 4.656 4.340 0.000 0.000 0.268 26 L C 0.085 176.998 176.870 0.072 0.000 1.058 26 L CA -0.518 54.370 54.840 0.079 0.000 0.803 26 L CB 1.869 43.999 42.059 0.119 0.000 1.212 26 L HN 0.557 nan 8.230 nan 0.000 0.451 27 T N 2.311 116.907 114.554 0.069 0.000 2.723 27 T HA 0.290 4.640 4.350 0.000 0.000 0.297 27 T C 0.151 174.887 174.700 0.060 0.000 0.925 27 T CA -0.422 61.711 62.100 0.055 0.000 1.030 27 T CB 0.093 68.989 68.868 0.046 0.000 0.905 27 T HN 0.386 nan 8.240 nan 0.000 0.502 28 R N 4.083 124.612 120.500 0.048 0.000 2.490 28 R HA 0.335 4.675 4.340 0.000 0.000 0.280 28 R C -1.938 174.376 176.300 0.022 0.000 1.077 28 R CA -1.219 54.902 56.100 0.035 0.000 1.065 28 R CB 0.360 30.671 30.300 0.019 0.000 1.003 28 R HN 0.450 nan 8.270 nan 0.000 0.470 29 P HA 0.198 nan 4.420 nan 0.000 0.290 29 P C -0.838 176.485 177.300 0.039 0.000 1.283 29 P CA -0.558 62.549 63.100 0.012 0.000 0.869 29 P CB 1.331 33.027 31.700 -0.007 0.000 1.100 30 V N 3.438 123.391 119.914 0.064 0.000 2.583 30 V HA 0.189 4.309 4.120 0.000 0.000 0.287 30 V C 2.123 178.264 176.094 0.078 0.000 1.051 30 V CA -0.099 62.266 62.300 0.108 0.000 1.010 30 V CB 0.988 32.920 31.823 0.181 0.000 0.988 30 V HN 0.668 nan 8.190 nan 0.000 0.478 31 R N 2.934 123.444 120.500 0.017 0.000 2.140 31 R HA 0.085 4.425 4.340 0.000 0.000 0.213 31 R C -0.327 175.827 176.300 -0.243 0.000 1.059 31 R CA 0.634 56.615 56.100 -0.198 0.000 1.000 31 R CB 0.230 30.226 30.300 -0.507 0.000 0.910 31 R HN 0.674 nan 8.270 nan 0.000 0.455 32 Y N -0.765 119.710 120.300 0.291 0.000 2.509 32 Y HA 0.496 5.046 4.550 -0.000 0.000 0.341 32 Y C -0.595 175.486 175.900 0.301 0.000 1.038 32 Y CA -1.173 57.127 58.100 0.332 0.000 1.089 32 Y CB 2.290 41.005 38.460 0.425 0.000 1.241 32 Y HN -0.363 nan 8.280 nan 0.000 0.468 33 V N 3.233 123.425 119.914 0.463 0.000 2.525 33 V HA 0.394 4.515 4.120 0.000 0.000 0.299 33 V C -0.904 175.360 176.094 0.283 0.000 1.034 33 V CA -0.870 61.628 62.300 0.329 0.000 0.863 33 V CB 1.625 33.623 31.823 0.291 0.000 0.999 33 V HN 0.540 nan 8.190 nan 0.000 0.423 34 V N 5.744 125.784 119.914 0.209 0.000 2.370 34 V HA 0.439 4.559 4.120 0.000 0.000 0.283 34 V C -0.039 176.127 176.094 0.120 0.000 1.023 34 V CA -0.595 61.791 62.300 0.143 0.000 0.857 34 V CB 1.861 33.767 31.823 0.138 0.000 0.985 34 V HN 0.599 nan 8.190 nan 0.000 0.443 35 V N 5.335 125.341 119.914 0.153 0.000 2.383 35 V HA 0.613 4.733 4.120 0.000 0.000 0.275 35 V C 0.394 176.589 176.094 0.168 0.000 1.036 35 V CA 0.002 62.403 62.300 0.168 0.000 0.889 35 V CB 1.523 33.448 31.823 0.170 0.000 0.985 35 V HN 1.062 nan 8.190 nan 0.000 0.459 36 S N 3.709 119.512 115.700 0.172 0.000 2.745 36 S HA 0.769 5.239 4.470 0.000 0.000 0.306 36 S C -0.780 173.994 174.600 0.290 0.000 1.137 36 S CA -0.858 57.478 58.200 0.227 0.000 0.900 36 S CB 2.038 65.379 63.200 0.236 0.000 1.176 36 S HN 0.968 nan 8.310 nan 0.000 0.520 37 H N -2.379 116.830 119.070 0.232 0.000 2.768 37 H HA 0.564 5.120 4.556 0.000 0.000 0.371 37 H C 0.690 176.132 175.328 0.190 0.000 1.151 37 H CA -0.509 55.684 56.048 0.241 0.000 1.165 37 H CB 1.638 31.618 29.762 0.364 0.000 1.722 37 H HN 0.703 nan 8.280 nan 0.000 0.543 38 T N -0.300 114.348 114.554 0.156 0.000 2.995 38 T HA 0.060 4.410 4.350 0.000 0.000 0.269 38 T C 1.558 176.225 174.700 -0.056 0.000 1.091 38 T CA 0.546 62.708 62.100 0.103 0.000 1.128 38 T CB -0.415 68.466 68.868 0.022 0.000 0.891 38 T HN 1.295 nan 8.240 nan 0.000 0.492 39 A N 0.125 122.691 122.820 -0.424 0.000 2.860 39 A HA 0.065 4.385 4.320 0.000 0.000 0.267 39 A C 0.892 178.320 177.584 -0.261 0.000 1.421 39 A CA 1.090 52.812 52.037 -0.524 0.000 0.831 39 A CB -2.112 16.719 19.000 -0.282 0.000 1.041 39 A HN 1.253 nan 8.150 nan 0.000 0.623 40 G N -1.322 107.353 108.800 -0.207 0.000 2.971 40 G HA2 0.628 4.588 3.960 0.000 0.000 0.235 40 G HA3 0.628 4.588 3.960 0.000 0.000 0.235 40 G C 0.091 174.904 174.900 -0.145 0.000 1.351 40 G CA 0.284 45.285 45.100 -0.165 0.000 1.039 40 G HN 0.851 nan 8.290 nan 0.000 0.563 41 S N 0.393 116.012 115.700 -0.134 0.000 2.576 41 S HA 0.294 4.764 4.470 0.000 0.000 0.276 41 S C 0.120 174.667 174.600 -0.088 0.000 1.339 41 S CA -0.478 57.638 58.200 -0.140 0.000 1.039 41 S CB 0.254 63.354 63.200 -0.167 0.000 0.902 41 S HN 0.680 nan 8.310 nan 0.000 0.516 42 H N -0.817 118.192 119.070 -0.102 0.000 2.559 42 H HA 0.744 5.300 4.556 0.000 0.000 0.343 42 H C -0.413 174.891 175.328 -0.040 0.000 1.209 42 H CA -1.106 54.910 56.048 -0.054 0.000 1.287 42 H CB 0.601 30.346 29.762 -0.029 0.000 1.650 42 H HN 0.756 nan 8.280 nan 0.000 0.567 43 c N 0.695 119.361 118.600 0.109 0.000 2.985 43 c HA 0.335 4.906 4.570 0.000 0.000 0.314 43 c C -0.218 173.940 174.090 0.114 0.000 1.215 43 c CA -0.667 55.681 56.329 0.031 0.000 1.414 43 c CB 1.455 43.944 42.510 -0.035 0.000 1.842 43 c HN 0.979 nan 8.230 nan 0.000 0.477 44 D N 0.022 120.479 120.400 0.095 0.000 2.563 44 D HA 0.275 4.915 4.640 0.000 0.000 0.237 44 D C 0.276 176.624 176.300 0.081 0.000 1.282 44 D CA 0.207 54.271 54.000 0.106 0.000 0.816 44 D CB 0.198 41.070 40.800 0.120 0.000 1.066 44 D HN 0.963 nan 8.370 nan 0.000 0.501 45 T N -4.181 110.415 114.554 0.069 0.000 2.906 45 T HA 0.507 4.858 4.350 0.000 0.000 0.295 45 T C -2.365 172.390 174.700 0.091 0.000 1.061 45 T CA -1.953 60.188 62.100 0.069 0.000 1.000 45 T CB 2.622 71.520 68.868 0.049 0.000 1.103 45 T HN -0.417 nan 8.240 nan 0.000 0.486 46 P HA -0.026 nan 4.420 nan 0.000 0.216 46 P C 1.696 179.080 177.300 0.141 0.000 1.150 46 P CA 1.617 64.810 63.100 0.156 0.000 0.837 46 P CB -0.192 31.577 31.700 0.114 0.000 0.786 47 A N 0.147 123.021 122.820 0.090 0.000 1.883 47 A HA -0.215 4.105 4.320 0.000 0.000 0.217 47 A C 2.367 179.981 177.584 0.050 0.000 1.186 47 A CA 2.637 54.717 52.037 0.071 0.000 0.624 47 A CB -1.633 17.396 19.000 0.049 0.000 0.822 47 A HN 0.352 nan 8.150 nan 0.000 0.444 48 S N -1.719 113.998 115.700 0.028 0.000 2.436 48 S HA -0.106 4.364 4.470 0.000 0.000 0.228 48 S C 1.793 176.361 174.600 -0.054 0.000 1.014 48 S CA 1.092 59.286 58.200 -0.010 0.000 0.950 48 S CB -0.971 62.218 63.200 -0.017 0.000 0.784 48 S HN 0.534 nan 8.310 nan 0.000 0.504 49 c N 1.691 120.259 118.600 -0.053 0.000 2.464 49 c HA 0.437 5.007 4.570 0.000 0.000 0.278 49 c C 3.162 176.987 174.090 -0.440 0.000 1.375 49 c CA 0.289 56.478 56.329 -0.233 0.000 1.761 49 c CB -1.413 41.017 42.510 -0.134 0.000 1.944 49 c HN 0.762 nan 8.230 nan 0.000 0.509 50 A N 0.013 122.777 122.820 -0.093 0.000 1.929 50 A HA -0.199 4.121 4.320 0.000 0.000 0.216 50 A C 2.077 179.669 177.584 0.014 0.000 1.176 50 A CA 1.815 53.890 52.037 0.063 0.000 0.628 50 A CB -0.569 18.599 19.000 0.279 0.000 0.816 50 A HN 0.537 nan 8.150 nan 0.000 0.444 51 Q N -0.477 119.320 119.800 -0.005 0.000 2.084 51 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 51 Q C 2.144 178.107 176.000 -0.061 0.000 0.978 51 Q CA 2.247 58.051 55.803 0.001 0.000 0.844 51 Q CB -0.378 28.357 28.738 -0.005 0.000 0.898 51 Q HN 0.615 nan 8.270 nan 0.000 0.426 52 Q N -0.494 119.217 119.800 -0.149 0.000 2.124 52 Q HA -0.015 4.325 4.340 0.000 0.000 0.202 52 Q C 1.786 177.633 176.000 -0.256 0.000 0.977 52 Q CA 1.849 57.540 55.803 -0.187 0.000 0.850 52 Q CB -0.612 28.000 28.738 -0.210 0.000 0.901 52 Q HN 0.449 nan 8.270 nan 0.000 0.429 53 A N 0.030 122.597 122.820 -0.422 0.000 1.898 53 A HA -0.236 4.084 4.320 0.000 0.000 0.216 53 A C 2.069 179.462 177.584 -0.318 0.000 1.181 53 A CA 1.603 53.261 52.037 -0.631 0.000 0.620 53 A CB -0.708 17.552 19.000 -1.234 0.000 0.819 53 A HN 0.552 nan 8.150 nan 0.000 0.442 54 Q N -0.393 119.432 119.800 0.042 0.000 2.096 54 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 54 Q C 1.763 177.840 176.000 0.128 0.000 0.982 54 Q CA 1.820 57.806 55.803 0.305 0.000 0.850 54 Q CB -0.162 28.737 28.738 0.268 0.000 0.901 54 Q HN 0.670 nan 8.270 nan 0.000 0.422 55 N N -0.344 118.370 118.700 0.023 0.000 2.120 55 N HA -0.137 4.603 4.740 0.000 0.000 0.188 55 N C 1.747 177.253 175.510 -0.007 0.000 1.024 55 N CA 1.219 54.271 53.050 0.004 0.000 0.852 55 N CB -0.441 38.021 38.487 -0.042 0.000 1.003 55 N HN 0.069 nan 8.380 nan 0.000 0.424 56 V N 1.351 121.217 119.914 -0.080 0.000 2.427 56 V HA -0.201 3.919 4.120 0.000 0.000 0.248 56 V C 2.521 178.519 176.094 -0.160 0.000 1.051 56 V CA 1.512 63.729 62.300 -0.138 0.000 1.048 56 V CB -0.541 31.172 31.823 -0.183 0.000 0.666 56 V HN 0.403 nan 8.190 nan 0.000 0.456 57 Q N -0.407 119.378 119.800 -0.024 0.000 2.079 57 Q HA -0.219 4.121 4.340 0.000 0.000 0.200 57 Q C 2.479 178.554 176.000 0.126 0.000 0.974 57 Q CA 2.021 57.892 55.803 0.113 0.000 0.840 57 Q CB -0.222 28.720 28.738 0.340 0.000 0.898 57 Q HN 0.578 nan 8.270 nan 0.000 0.430 58 S N -0.626 115.145 115.700 0.118 0.000 2.365 58 S HA -0.224 4.246 4.470 0.000 0.000 0.225 58 S C 1.737 176.397 174.600 0.100 0.000 1.039 58 S CA 1.459 59.720 58.200 0.101 0.000 1.033 58 S CB -0.547 62.709 63.200 0.093 0.000 0.887 58 S HN 0.628 nan 8.310 nan 0.000 0.447 59 Y N 1.599 121.888 120.300 -0.019 0.000 2.114 59 Y HA -0.154 4.396 4.550 0.000 0.000 0.284 59 Y C 2.263 178.155 175.900 -0.014 0.000 1.143 59 Y CA 2.240 60.328 58.100 -0.021 0.000 1.135 59 Y CB -0.894 37.558 38.460 -0.013 0.000 0.980 59 Y HN 0.523 nan 8.280 nan 0.000 0.499 60 H N -2.057 116.951 119.070 -0.103 0.000 2.321 60 H HA -0.172 4.384 4.556 0.000 0.000 0.300 60 H C 2.285 177.432 175.328 -0.302 0.000 1.087 60 H CA 1.469 57.320 56.048 -0.329 0.000 1.319 60 H CB -0.165 29.609 29.762 0.021 0.000 1.379 60 H HN 0.221 nan 8.280 nan 0.000 0.501 61 V N 0.591 120.541 119.914 0.059 0.000 2.255 61 V HA -0.196 3.924 4.120 0.000 0.000 0.243 61 V C 2.383 178.443 176.094 -0.057 0.000 1.038 61 V CA 1.641 63.963 62.300 0.037 0.000 1.008 61 V CB -0.273 31.602 31.823 0.087 0.000 0.645 61 V HN 0.198 nan 8.190 nan 0.000 0.449 62 R N 0.500 120.964 120.500 -0.061 0.000 2.092 62 R HA -0.065 4.275 4.340 0.000 0.000 0.231 62 R C 1.951 178.153 176.300 -0.163 0.000 1.119 62 R CA 1.743 57.794 56.100 -0.081 0.000 0.970 62 R CB -0.517 29.760 30.300 -0.039 0.000 0.864 62 R HN 0.599 nan 8.270 nan 0.000 0.440 63 N N -1.096 117.424 118.700 -0.299 0.000 2.436 63 N HA 0.110 4.850 4.740 0.000 0.000 0.178 63 N C 1.071 176.297 175.510 -0.473 0.000 1.026 63 N CA 0.628 53.427 53.050 -0.417 0.000 0.880 63 N CB 0.245 38.314 38.487 -0.696 0.000 1.061 63 N HN 0.072 nan 8.380 nan 0.000 0.434 64 L N -0.938 119.903 121.223 -0.637 0.000 2.529 64 L HA 0.312 4.652 4.340 0.000 0.000 0.223 64 L C 0.993 177.562 176.870 -0.502 0.000 1.113 64 L CA 0.360 54.754 54.840 -0.743 0.000 0.861 64 L CB -0.214 40.956 42.059 -1.483 0.000 1.012 64 L HN 0.277 nan 8.230 nan 0.000 0.461 65 G N -1.047 107.570 108.800 -0.304 0.000 2.148 65 G HA2 -0.232 3.728 3.960 0.000 0.000 0.254 65 G HA3 -0.232 3.728 3.960 0.000 0.000 0.254 65 G C -0.061 174.902 174.900 0.105 0.000 0.981 65 G CA -0.311 44.742 45.100 -0.077 0.000 0.670 65 G HN 0.139 nan 8.290 nan 0.000 0.528 66 W N -0.457 120.815 121.300 -0.047 0.000 2.093 66 W HA 0.491 5.151 4.660 0.001 0.000 0.352 66 W C 1.965 178.481 176.519 -0.005 0.000 1.294 66 W CA -0.780 56.543 57.345 -0.037 0.000 1.290 66 W CB -0.489 28.934 29.460 -0.062 0.000 1.149 66 W HN 0.534 nan 8.180 nan 0.000 0.606 67 c N -1.468 117.270 118.600 0.230 0.000 2.500 67 c HA 0.089 4.659 4.570 0.000 0.000 0.273 67 c C 0.314 174.485 174.090 0.135 0.000 1.428 67 c CA 0.526 56.933 56.329 0.131 0.000 1.766 67 c CB -1.255 41.298 42.510 0.071 0.000 1.817 67 c HN 0.579 nan 8.230 nan 0.000 0.543 68 D N -1.886 118.634 120.400 0.199 0.000 2.769 68 D HA 0.193 4.833 4.640 0.000 0.000 0.309 68 D C -1.000 175.491 176.300 0.319 0.000 1.315 68 D CA -0.363 53.760 54.000 0.206 0.000 0.780 68 D CB 1.321 42.206 40.800 0.141 0.000 1.312 68 D HN 0.035 nan 8.370 nan 0.000 0.437 69 V N 1.195 121.302 119.914 0.322 0.000 2.814 69 V HA 0.383 4.503 4.120 0.000 0.000 0.307 69 V C 1.539 177.873 176.094 0.399 0.000 1.089 69 V CA 1.578 64.120 62.300 0.404 0.000 1.212 69 V CB 1.002 32.993 31.823 0.280 0.000 0.912 69 V HN 0.694 nan 8.190 nan 0.000 0.497 70 G N 5.226 114.379 108.800 0.588 0.000 2.421 70 G HA2 -0.105 3.855 3.960 0.000 0.000 0.217 70 G HA3 -0.105 3.855 3.960 0.000 0.000 0.217 70 G C 0.345 175.204 174.900 -0.068 0.000 1.143 70 G CA 0.271 45.399 45.100 0.047 0.000 0.784 70 G HN 0.734 nan 8.290 nan 0.000 0.541 71 Y N 0.157 120.589 120.300 0.220 0.000 2.304 71 Y HA 0.246 4.796 4.550 0.000 0.000 0.327 71 Y C 1.417 177.250 175.900 -0.111 0.000 1.209 71 Y CA -0.545 57.569 58.100 0.023 0.000 1.299 71 Y CB 0.852 39.318 38.460 0.009 0.000 1.249 71 Y HN -0.056 nan 8.280 nan 0.000 0.519 72 N N 0.804 119.450 118.700 -0.091 0.000 2.270 72 N HA 0.029 4.769 4.740 0.000 0.000 0.181 72 N C -1.128 173.834 175.510 -0.913 0.000 1.016 72 N CA 1.002 53.782 53.050 -0.450 0.000 0.870 72 N CB 0.124 38.365 38.487 -0.409 0.000 0.979 72 N HN 0.385 nan 8.380 nan 0.000 0.431 73 F N -0.923 118.944 119.950 -0.138 0.000 2.631 73 F HA 0.492 5.019 4.527 -0.000 0.000 0.308 73 F C -1.115 174.578 175.800 -0.178 0.000 1.097 73 F CA -1.121 56.770 58.000 -0.181 0.000 0.952 73 F CB 1.371 40.183 39.000 -0.313 0.000 1.307 73 F HN -0.338 nan 8.300 nan 0.000 0.450 74 L N 3.521 124.757 121.223 0.022 0.000 2.354 74 L HA 0.648 4.988 4.340 0.000 0.000 0.269 74 L C -0.986 175.826 176.870 -0.096 0.000 1.005 74 L CA -0.605 54.156 54.840 -0.132 0.000 0.819 74 L CB 1.835 43.774 42.059 -0.199 0.000 1.311 74 L HN 0.308 nan 8.230 nan 0.000 0.423 75 I N 1.214 121.647 120.570 -0.228 0.000 2.406 75 I HA 0.568 4.738 4.170 0.000 0.000 0.290 75 I C 0.469 176.569 176.117 -0.028 0.000 0.999 75 I CA -0.330 60.847 61.300 -0.206 0.000 1.124 75 I CB 1.332 38.923 38.000 -0.680 0.000 1.289 75 I HN 0.647 nan 8.210 nan 0.000 0.441 76 G N 3.789 112.659 108.800 0.117 0.000 2.434 76 G HA2 0.406 4.366 3.960 0.000 0.000 0.330 76 G HA3 0.406 4.366 3.960 0.000 0.000 0.330 76 G C 0.294 175.293 174.900 0.164 0.000 1.155 76 G CA -0.334 44.843 45.100 0.128 0.000 0.917 76 G HN 0.691 nan 8.290 nan 0.000 0.493 77 E N -0.046 120.257 120.200 0.172 0.000 2.511 77 E HA -0.077 4.273 4.350 0.000 0.000 0.196 77 E C 0.893 177.573 176.600 0.133 0.000 1.066 77 E CA 0.470 56.971 56.400 0.168 0.000 0.871 77 E CB 0.337 30.149 29.700 0.188 0.000 0.863 77 E HN 0.638 nan 8.360 nan 0.000 0.520 78 D N -0.578 119.903 120.400 0.135 0.000 2.340 78 D HA -0.007 4.633 4.640 0.000 0.000 0.220 78 D C 1.302 177.660 176.300 0.096 0.000 1.039 78 D CA 0.678 54.748 54.000 0.116 0.000 0.866 78 D CB 0.086 40.968 40.800 0.138 0.000 0.913 78 D HN 0.143 nan 8.370 nan 0.000 0.523 79 G N 0.070 108.930 108.800 0.101 0.000 2.141 79 G HA2 -0.226 3.734 3.960 0.000 0.000 0.242 79 G HA3 -0.226 3.734 3.960 0.000 0.000 0.242 79 G C -0.102 174.816 174.900 0.030 0.000 0.982 79 G CA 0.313 45.452 45.100 0.065 0.000 0.662 79 G HN 0.399 nan 8.290 nan 0.000 0.527 80 L N -0.074 121.178 121.223 0.048 0.000 2.330 80 L HA 0.745 5.085 4.340 0.000 0.000 0.271 80 L C 0.444 177.252 176.870 -0.104 0.000 1.013 80 L CA -1.456 53.340 54.840 -0.073 0.000 0.816 80 L CB 2.084 44.035 42.059 -0.180 0.000 1.287 80 L HN -0.094 nan 8.230 nan 0.000 0.435 81 V N 1.395 121.177 119.914 -0.219 0.000 2.439 81 V HA 0.293 4.413 4.120 0.000 0.000 0.282 81 V C -0.930 174.982 176.094 -0.302 0.000 1.039 81 V CA -0.420 61.778 62.300 -0.171 0.000 0.913 81 V CB 1.196 32.907 31.823 -0.187 0.000 0.983 81 V HN 0.371 nan 8.190 nan 0.000 0.460 82 Y N 2.035 122.297 120.300 -0.063 0.000 2.328 82 Y HA 0.414 4.964 4.550 0.000 0.000 0.337 82 Y C 0.428 176.374 175.900 0.075 0.000 0.966 82 Y CA -0.924 57.130 58.100 -0.076 0.000 1.136 82 Y CB 1.315 39.531 38.460 -0.408 0.000 1.170 82 Y HN 0.712 nan 8.280 nan 0.000 0.470 83 E N 2.141 122.549 120.200 0.346 0.000 2.415 83 E HA 0.316 4.666 4.350 0.000 0.000 0.260 83 E C 0.429 177.196 176.600 0.279 0.000 1.016 83 E CA 0.391 56.977 56.400 0.310 0.000 0.924 83 E CB 0.407 30.279 29.700 0.286 0.000 0.961 83 E HN 0.842 nan 8.360 nan 0.000 0.459 84 G N 4.123 112.868 108.800 -0.092 0.000 3.365 84 G HA2 0.049 4.009 3.960 0.000 0.000 0.185 84 G HA3 0.049 4.009 3.960 0.000 0.000 0.185 84 G C 0.448 175.288 174.900 -0.100 0.000 1.565 84 G CA -0.468 44.627 45.100 -0.007 0.000 0.984 84 G HN 0.579 nan 8.290 nan 0.000 0.604 85 R N 0.302 120.701 120.500 -0.169 0.000 2.235 85 R HA 0.213 4.553 4.340 0.000 0.000 0.213 85 R C 1.363 177.511 176.300 -0.253 0.000 1.059 85 R CA 0.657 56.677 56.100 -0.134 0.000 0.997 85 R CB -0.442 29.812 30.300 -0.078 0.000 0.884 85 R HN 0.824 nan 8.270 nan 0.000 0.462 86 G N 0.001 108.428 108.800 -0.620 0.000 2.725 86 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 86 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 86 G C -0.008 174.632 174.900 -0.434 0.000 1.357 86 G CA -0.143 44.529 45.100 -0.714 0.000 0.866 86 G HN 0.394 nan 8.290 nan 0.000 0.548 87 W N -0.005 121.329 121.300 0.057 0.000 2.519 87 W HA 0.124 4.784 4.660 0.000 0.000 0.266 87 W C 2.302 178.863 176.519 0.071 0.000 1.253 87 W CA 0.641 58.074 57.345 0.146 0.000 1.274 87 W CB 0.045 29.618 29.460 0.188 0.000 1.114 87 W HN 0.432 nan 8.180 nan 0.000 0.596 88 N N -0.251 118.597 118.700 0.247 0.000 2.236 88 N HA 0.086 4.827 4.740 0.000 0.000 0.196 88 N C 0.081 175.647 175.510 0.094 0.000 1.114 88 N CA 0.618 53.763 53.050 0.158 0.000 0.859 88 N CB 0.684 39.249 38.487 0.131 0.000 0.982 88 N HN -0.030 nan 8.380 nan 0.000 0.493 89 I N 1.317 121.924 120.570 0.062 0.000 2.404 89 I HA 0.180 4.350 4.170 0.000 0.000 0.293 89 I C 0.666 176.804 176.117 0.034 0.000 0.992 89 I CA -0.843 60.477 61.300 0.033 0.000 1.149 89 I CB 2.071 40.076 38.000 0.007 0.000 1.315 89 I HN -0.147 nan 8.210 nan 0.000 0.446 90 K N 3.782 124.199 120.400 0.029 0.000 2.489 90 K HA 0.260 4.580 4.320 0.000 0.000 0.278 90 K C 0.313 176.914 176.600 0.001 0.000 1.000 90 K CA 0.093 56.396 56.287 0.026 0.000 1.012 90 K CB 0.743 33.239 32.500 -0.006 0.000 0.903 90 K HN 0.874 nan 8.250 nan 0.000 0.485 91 G N 1.508 110.334 108.800 0.043 0.000 2.583 91 G HA2 0.623 4.583 3.960 0.000 0.000 0.280 91 G HA3 0.623 4.583 3.960 0.000 0.000 0.280 91 G C -1.246 173.546 174.900 -0.180 0.000 1.376 91 G CA -0.536 44.584 45.100 0.033 0.000 1.043 91 G HN 0.714 nan 8.290 nan 0.000 0.538 92 A N -0.205 122.440 122.820 -0.292 0.000 2.855 92 A HA 0.611 4.932 4.320 0.000 0.000 0.313 92 A C -0.028 177.197 177.584 -0.598 0.000 1.173 92 A CA -0.275 51.341 52.037 -0.702 0.000 0.753 92 A CB -0.050 18.149 19.000 -1.335 0.000 1.200 92 A HN 1.000 nan 8.150 nan 0.000 0.442 93 H N -0.818 118.054 119.070 -0.329 0.000 3.950 93 H HA 0.399 4.955 4.556 0.000 0.000 0.262 93 H C 0.419 175.658 175.328 -0.149 0.000 1.115 93 H CA 0.721 56.637 56.048 -0.221 0.000 1.171 93 H CB 0.545 30.248 29.762 -0.098 0.000 1.477 93 H HN 0.814 nan 8.280 nan 0.000 0.729 94 A N 1.345 123.910 122.820 -0.424 0.000 2.585 94 A HA 0.601 4.921 4.320 0.000 0.000 0.281 94 A C 0.938 178.547 177.584 0.041 0.000 0.945 94 A CA 0.252 52.242 52.037 -0.078 0.000 1.031 94 A CB -0.132 18.858 19.000 -0.017 0.000 1.221 94 A HN 0.884 nan 8.150 nan 0.000 0.496 95 G N 0.752 109.534 108.800 -0.029 0.000 2.755 95 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 95 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 95 G C -1.191 173.703 174.900 -0.010 0.000 1.427 95 G CA -0.241 44.869 45.100 0.017 0.000 0.873 95 G HN 0.223 nan 8.290 nan 0.000 0.580 96 P HA -0.153 nan 4.420 nan 0.000 0.221 96 P C 1.714 178.974 177.300 -0.068 0.000 1.145 96 P CA 2.539 65.608 63.100 -0.053 0.000 0.795 96 P CB -0.078 31.594 31.700 -0.047 0.000 0.775 97 T N -5.460 109.053 114.554 -0.069 0.000 3.054 97 T HA -0.001 4.349 4.350 0.000 0.000 0.259 97 T C 1.422 175.888 174.700 -0.389 0.000 1.092 97 T CA 0.170 62.130 62.100 -0.233 0.000 1.121 97 T CB -0.692 67.994 68.868 -0.303 0.000 0.912 97 T HN 0.072 nan 8.240 nan 0.000 0.489 98 W N 0.942 122.195 121.300 -0.078 0.000 2.735 98 W HA 0.447 5.107 4.660 0.001 0.000 0.264 98 W C 2.234 178.701 176.519 -0.086 0.000 1.233 98 W CA -0.530 56.769 57.345 -0.076 0.000 1.408 98 W CB -0.002 29.417 29.460 -0.068 0.000 1.038 98 W HN 0.079 nan 8.180 nan 0.000 0.603 99 N N 1.101 119.809 118.700 0.013 0.000 2.137 99 N HA -0.155 4.585 4.740 0.000 0.000 0.190 99 N C -0.929 174.574 175.510 -0.012 0.000 1.017 99 N CA 1.679 54.641 53.050 -0.146 0.000 0.859 99 N CB -1.807 36.530 38.487 -0.250 0.000 1.002 99 N HN 0.158 nan 8.380 nan 0.000 0.428 100 P HA 0.040 nan 4.420 nan 0.000 0.241 100 P C 0.788 178.132 177.300 0.075 0.000 1.191 100 P CA 0.856 63.967 63.100 0.019 0.000 0.771 100 P CB -0.035 31.652 31.700 -0.021 0.000 0.929 101 I N -3.390 117.258 120.570 0.131 0.000 3.817 101 I HA 0.347 4.517 4.170 0.000 0.000 0.325 101 I C -0.134 176.216 176.117 0.388 0.000 1.550 101 I CA -0.627 60.806 61.300 0.221 0.000 1.100 101 I CB 0.335 38.456 38.000 0.203 0.000 1.216 101 I HN -0.183 nan 8.210 nan 0.000 0.481 102 S N 0.572 116.496 115.700 0.373 0.000 2.618 102 S HA 0.693 5.163 4.470 0.000 0.000 0.277 102 S C -1.003 173.832 174.600 0.392 0.000 1.138 102 S CA -0.757 57.718 58.200 0.459 0.000 0.844 102 S CB 2.685 66.227 63.200 0.570 0.000 1.127 102 S HN 0.082 nan 8.310 nan 0.000 0.474 103 I N 1.818 122.587 120.570 0.332 0.000 2.354 103 I HA 0.495 4.666 4.170 0.000 0.000 0.292 103 I C 0.718 176.856 176.117 0.035 0.000 0.989 103 I CA -0.161 61.269 61.300 0.218 0.000 1.188 103 I CB 0.940 39.112 38.000 0.286 0.000 1.342 103 I HN 1.020 nan 8.210 nan 0.000 0.457 104 G N 7.613 116.188 108.800 -0.375 0.000 2.335 104 G HA2 0.658 4.618 3.960 0.000 0.000 0.314 104 G HA3 0.658 4.618 3.960 0.000 0.000 0.314 104 G C -0.538 174.218 174.900 -0.240 0.000 1.129 104 G CA -0.406 44.230 45.100 -0.775 0.000 0.912 104 G HN 0.620 nan 8.290 nan 0.000 0.443 105 I N 0.030 120.545 120.570 -0.093 0.000 2.465 105 I HA 0.808 4.978 4.170 0.000 0.000 0.291 105 I C -0.491 175.533 176.117 -0.155 0.000 1.014 105 I CA -0.822 60.433 61.300 -0.075 0.000 1.093 105 I CB 2.593 40.562 38.000 -0.051 0.000 1.267 105 I HN 0.329 nan 8.210 nan 0.000 0.431 106 S N 5.307 120.794 115.700 -0.354 0.000 2.502 106 S HA 0.665 5.135 4.470 0.000 0.000 0.304 106 S C -0.966 173.454 174.600 -0.299 0.000 1.097 106 S CA -0.456 57.484 58.200 -0.433 0.000 1.045 106 S CB 0.786 63.194 63.200 -1.321 0.000 1.019 106 S HN 0.465 nan 8.310 nan 0.000 0.481 107 F N 3.761 123.660 119.950 -0.086 0.000 2.410 107 F HA 0.418 4.945 4.527 -0.000 0.000 0.348 107 F C 0.893 176.746 175.800 0.089 0.000 1.106 107 F CA -0.462 57.537 58.000 -0.001 0.000 1.163 107 F CB 0.939 39.904 39.000 -0.058 0.000 1.129 107 F HN 0.368 nan 8.300 nan 0.000 0.516 108 M N 3.759 123.474 119.600 0.190 0.000 2.220 108 M HA 0.462 4.942 4.480 0.000 0.000 0.343 108 M C 0.477 176.918 176.300 0.234 0.000 1.470 108 M CA 0.246 55.611 55.300 0.109 0.000 1.161 108 M CB -0.144 32.433 32.600 -0.037 0.000 1.737 108 M HN 0.851 nan 8.290 nan 0.000 0.464 109 G N 2.427 111.294 108.800 0.111 0.000 2.369 109 G HA2 -0.046 3.914 3.960 0.000 0.000 0.293 109 G HA3 -0.046 3.914 3.960 0.000 0.000 0.293 109 G C -2.044 172.563 174.900 -0.487 0.000 1.301 109 G CA -0.926 44.080 45.100 -0.155 0.000 0.913 109 G HN 0.578 nan 8.290 nan 0.000 0.540 110 N N -0.262 117.973 118.700 -0.775 0.000 2.483 110 N HA 0.475 5.215 4.740 0.000 0.000 0.267 110 N C -1.104 174.020 175.510 -0.643 0.000 0.998 110 N CA -0.518 52.150 53.050 -0.637 0.000 0.918 110 N CB 1.150 39.414 38.487 -0.372 0.000 1.215 110 N HN 0.468 nan 8.380 nan 0.000 0.500 111 Y N 3.112 123.584 120.300 0.287 0.000 2.833 111 Y HA 0.258 4.808 4.550 0.000 0.000 0.339 111 Y C 1.632 177.575 175.900 0.072 0.000 1.032 111 Y CA -0.469 57.704 58.100 0.121 0.000 1.450 111 Y CB 0.414 38.896 38.460 0.036 0.000 1.296 111 Y HN 0.411 nan 8.280 nan 0.000 0.535 112 M N -0.149 119.526 119.600 0.125 0.000 2.156 112 M HA -0.068 4.412 4.480 0.000 0.000 0.264 112 M C 0.452 176.773 176.300 0.035 0.000 1.067 112 M CA 1.593 56.937 55.300 0.073 0.000 1.131 112 M CB -0.502 32.132 32.600 0.056 0.000 1.368 112 M HN 0.407 nan 8.290 nan 0.000 0.416 113 N N -0.739 117.970 118.700 0.015 0.000 2.241 113 N HA 0.202 4.943 4.740 0.000 0.000 0.238 113 N C -0.615 174.898 175.510 0.004 0.000 1.244 113 N CA -0.057 52.996 53.050 0.004 0.000 0.880 113 N CB 1.192 39.675 38.487 -0.008 0.000 1.179 113 N HN 0.065 nan 8.380 nan 0.000 0.513 114 R N 0.342 120.857 120.500 0.025 0.000 2.740 114 R HA 0.571 4.911 4.340 0.000 0.000 0.273 114 R C -1.160 175.254 176.300 0.189 0.000 0.998 114 R CA -0.960 55.167 56.100 0.046 0.000 0.900 114 R CB 2.316 32.588 30.300 -0.047 0.000 1.223 114 R HN -0.082 nan 8.270 nan 0.000 0.466 115 V N -0.592 119.401 119.914 0.131 0.000 2.769 115 V HA 0.673 4.793 4.120 0.000 0.000 0.312 115 V C -2.573 173.537 176.094 0.027 0.000 1.058 115 V CA -2.660 59.674 62.300 0.056 0.000 0.952 115 V CB 1.632 33.424 31.823 -0.051 0.000 1.019 115 V HN 0.564 nan 8.190 nan 0.000 0.445 116 P HA 0.374 nan 4.420 nan 0.000 0.274 116 P C -2.698 174.560 177.300 -0.070 0.000 1.237 116 P CA -1.203 61.757 63.100 -0.233 0.000 0.793 116 P CB -0.098 31.256 31.700 -0.578 0.000 0.977 117 P HA 0.154 nan 4.420 nan 0.000 0.274 117 P C -2.105 175.217 177.300 0.037 0.000 1.237 117 P CA -1.655 61.462 63.100 0.028 0.000 0.793 117 P CB -0.321 31.408 31.700 0.048 0.000 0.977 118 P HA -0.204 nan 4.420 nan 0.000 0.217 118 P C 1.615 178.947 177.300 0.053 0.000 1.151 118 P CA 1.948 65.072 63.100 0.040 0.000 0.849 118 P CB -0.207 31.509 31.700 0.027 0.000 0.787 119 R N -0.526 120.004 120.500 0.050 0.000 2.120 119 R HA -0.028 4.312 4.340 0.000 0.000 0.234 119 R C 2.062 178.406 176.300 0.074 0.000 1.123 119 R CA 1.649 57.778 56.100 0.049 0.000 0.975 119 R CB -1.393 28.933 30.300 0.044 0.000 0.866 119 R HN 0.059 nan 8.270 nan 0.000 0.446 120 A N 2.059 124.949 122.820 0.116 0.000 1.897 120 A HA 0.026 4.346 4.320 0.000 0.000 0.215 120 A C 2.326 180.084 177.584 0.289 0.000 1.181 120 A CA 0.911 53.065 52.037 0.194 0.000 0.620 120 A CB -0.400 18.759 19.000 0.265 0.000 0.821 120 A HN 0.269 nan 8.150 nan 0.000 0.443 121 L N -0.979 120.402 121.223 0.263 0.000 2.083 121 L HA -0.183 4.157 4.340 0.000 0.000 0.209 121 L C 2.845 179.796 176.870 0.135 0.000 1.083 121 L CA 1.363 56.394 54.840 0.319 0.000 0.752 121 L CB -0.554 41.648 42.059 0.239 0.000 0.899 121 L HN 0.354 nan 8.230 nan 0.000 0.433 122 R N 0.114 120.647 120.500 0.054 0.000 2.081 122 R HA -0.120 4.220 4.340 0.000 0.000 0.235 122 R C 2.494 178.764 176.300 -0.051 0.000 1.131 122 R CA 1.300 57.384 56.100 -0.027 0.000 0.960 122 R CB -0.516 29.774 30.300 -0.017 0.000 0.856 122 R HN 0.350 nan 8.270 nan 0.000 0.436 123 A N 1.524 124.331 122.820 -0.022 0.000 1.883 123 A HA -0.176 4.144 4.320 0.000 0.000 0.217 123 A C 2.417 179.935 177.584 -0.111 0.000 1.186 123 A CA 1.878 53.876 52.037 -0.065 0.000 0.624 123 A CB -0.766 18.202 19.000 -0.053 0.000 0.822 123 A HN 0.409 nan 8.150 nan 0.000 0.444 124 A N -0.832 121.939 122.820 -0.082 0.000 1.865 124 A HA -0.256 4.064 4.320 0.000 0.000 0.217 124 A C 2.159 179.643 177.584 -0.167 0.000 1.191 124 A CA 1.830 53.804 52.037 -0.105 0.000 0.623 124 A CB -0.733 18.345 19.000 0.130 0.000 0.826 124 A HN 0.658 nan 8.150 nan 0.000 0.444 125 Q N -0.500 119.135 119.800 -0.276 0.000 2.096 125 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 125 Q C 1.943 177.804 176.000 -0.231 0.000 0.982 125 Q CA 1.768 57.327 55.803 -0.407 0.000 0.850 125 Q CB -0.318 28.083 28.738 -0.561 0.000 0.901 125 Q HN 0.809 nan 8.270 nan 0.000 0.422 126 N N 0.288 118.886 118.700 -0.171 0.000 2.244 126 N HA -0.135 4.605 4.740 0.000 0.000 0.183 126 N C 1.740 177.178 175.510 -0.119 0.000 1.016 126 N CA 0.312 53.286 53.050 -0.126 0.000 0.866 126 N CB -0.020 38.408 38.487 -0.098 0.000 0.980 126 N HN 0.087 nan 8.380 nan 0.000 0.430 127 L N 1.419 122.556 121.223 -0.144 0.000 2.046 127 L HA -0.111 4.229 4.340 0.000 0.000 0.208 127 L C 1.763 178.609 176.870 -0.040 0.000 1.077 127 L CA 1.473 56.225 54.840 -0.147 0.000 0.747 127 L CB -0.433 41.444 42.059 -0.304 0.000 0.896 127 L HN 0.173 nan 8.230 nan 0.000 0.432 128 L N -0.612 120.547 121.223 -0.107 0.000 2.017 128 L HA -0.161 4.179 4.340 0.000 0.000 0.208 128 L C 2.740 179.474 176.870 -0.226 0.000 1.073 128 L CA 1.169 55.900 54.840 -0.181 0.000 0.745 128 L CB -1.172 40.719 42.059 -0.280 0.000 0.894 128 L HN 0.385 nan 8.230 nan 0.000 0.432 129 A N -0.560 122.171 122.820 -0.148 0.000 1.948 129 A HA -0.255 4.065 4.320 0.000 0.000 0.220 129 A C 2.422 179.922 177.584 -0.140 0.000 1.177 129 A CA 2.052 54.024 52.037 -0.110 0.000 0.636 129 A CB -1.208 17.744 19.000 -0.080 0.000 0.815 129 A HN 0.553 nan 8.150 nan 0.000 0.449 130 c N -1.155 117.367 118.600 -0.129 0.000 2.425 130 c HA 0.017 4.587 4.570 0.000 0.000 0.277 130 c C 2.994 176.878 174.090 -0.344 0.000 1.280 130 c CA 0.550 56.792 56.329 -0.145 0.000 1.744 130 c CB -1.632 40.854 42.510 -0.040 0.000 1.989 130 c HN 0.721 nan 8.230 nan 0.000 0.491 131 G N 0.296 108.778 108.800 -0.530 0.000 2.442 131 G HA2 -0.162 3.798 3.960 0.000 0.000 0.219 131 G HA3 -0.162 3.798 3.960 0.000 0.000 0.219 131 G C 1.647 176.132 174.900 -0.693 0.000 1.141 131 G CA 1.378 45.726 45.100 -1.254 0.000 0.763 131 G HN 0.408 nan 8.290 nan 0.000 0.554 132 V N 1.528 121.203 119.914 -0.398 0.000 2.270 132 V HA -0.112 4.008 4.120 0.000 0.000 0.245 132 V C 3.335 179.317 176.094 -0.186 0.000 1.043 132 V CA 2.010 64.182 62.300 -0.213 0.000 1.014 132 V CB -0.968 30.809 31.823 -0.075 0.000 0.645 132 V HN 0.462 nan 8.190 nan 0.000 0.447 133 A N -0.509 122.205 122.820 -0.176 0.000 1.978 133 A HA -0.165 4.156 4.320 0.000 0.000 0.220 133 A C 2.180 179.667 177.584 -0.161 0.000 1.170 133 A CA 1.737 53.694 52.037 -0.135 0.000 0.636 133 A CB -0.566 18.368 19.000 -0.110 0.000 0.810 133 A HN 0.521 nan 8.150 nan 0.000 0.448 134 L N -1.621 119.450 121.223 -0.254 0.000 2.478 134 L HA 0.087 4.427 4.340 0.000 0.000 0.223 134 L C 1.859 178.591 176.870 -0.230 0.000 1.140 134 L CA 0.661 55.343 54.840 -0.264 0.000 0.842 134 L CB -0.203 41.599 42.059 -0.428 0.000 0.953 134 L HN 0.623 nan 8.230 nan 0.000 0.452 135 G N -0.879 107.786 108.800 -0.225 0.000 2.179 135 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 135 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 135 G C 1.019 175.814 174.900 -0.176 0.000 0.977 135 G CA 0.522 45.529 45.100 -0.155 0.000 0.641 135 G HN 0.434 nan 8.290 nan 0.000 0.533 136 A N -0.788 121.840 122.820 -0.319 0.000 1.968 136 A HA 0.602 4.922 4.320 0.000 0.000 0.217 136 A C 1.206 178.683 177.584 -0.178 0.000 1.169 136 A CA 1.298 53.163 52.037 -0.288 0.000 0.638 136 A CB 0.062 18.672 19.000 -0.649 0.000 0.812 136 A HN 0.758 nan 8.150 nan 0.000 0.446 137 L N -0.366 120.707 121.223 -0.251 0.000 2.342 137 L HA 0.410 4.750 4.340 0.000 0.000 0.271 137 L C -0.021 176.827 176.870 -0.036 0.000 1.008 137 L CA -1.069 53.698 54.840 -0.121 0.000 0.818 137 L CB 1.692 43.601 42.059 -0.249 0.000 1.296 137 L HN 0.197 nan 8.230 nan 0.000 0.427 138 R N 0.258 120.792 120.500 0.056 0.000 2.694 138 R HA 0.039 4.379 4.340 0.000 0.000 0.268 138 R C 1.229 177.624 176.300 0.157 0.000 1.061 138 R CA 0.280 56.426 56.100 0.076 0.000 1.133 138 R CB 0.668 31.006 30.300 0.064 0.000 1.020 138 R HN 0.826 nan 8.270 nan 0.000 0.475 139 S N 1.053 116.816 115.700 0.105 0.000 2.423 139 S HA -0.138 4.333 4.470 0.000 0.000 0.231 139 S C 0.959 175.667 174.600 0.180 0.000 1.014 139 S CA 1.042 59.323 58.200 0.135 0.000 0.965 139 S CB -0.154 63.087 63.200 0.067 0.000 0.785 139 S HN 0.776 nan 8.310 nan 0.000 0.495 140 N N 1.161 119.927 118.700 0.110 0.000 2.546 140 N HA 0.110 4.850 4.740 0.000 0.000 0.286 140 N C -0.205 175.333 175.510 0.047 0.000 1.259 140 N CA -0.897 52.179 53.050 0.043 0.000 0.939 140 N CB -1.004 37.473 38.487 -0.016 0.000 1.243 140 N HN 0.668 nan 8.380 nan 0.000 0.511 141 Y N -0.048 120.341 120.300 0.148 0.000 2.511 141 Y HA 0.385 4.935 4.550 -0.000 0.000 0.347 141 Y C -0.169 175.849 175.900 0.197 0.000 1.257 141 Y CA -0.762 57.385 58.100 0.080 0.000 1.469 141 Y CB 0.476 38.955 38.460 0.032 0.000 1.353 141 Y HN 0.038 nan 8.280 nan 0.000 0.617 142 E N 1.503 121.852 120.200 0.248 0.000 2.222 142 E HA 0.538 4.889 4.350 0.000 0.000 0.267 142 E C -1.450 175.398 176.600 0.414 0.000 0.884 142 E CA -1.151 55.389 56.400 0.233 0.000 0.764 142 E CB 2.551 32.374 29.700 0.205 0.000 1.169 142 E HN 0.520 nan 8.360 nan 0.000 0.413 143 V N 3.448 123.579 119.914 0.362 0.000 2.427 143 V HA 0.331 4.451 4.120 0.000 0.000 0.286 143 V C -0.113 176.102 176.094 0.201 0.000 1.034 143 V CA -0.445 62.098 62.300 0.406 0.000 0.893 143 V CB 1.201 33.369 31.823 0.575 0.000 0.982 143 V HN 0.561 nan 8.190 nan 0.000 0.452 144 K N 2.519 123.030 120.400 0.186 0.000 2.375 144 K HA 0.631 4.951 4.320 0.000 0.000 0.249 144 K C 0.067 176.779 176.600 0.188 0.000 0.942 144 K CA -0.671 55.662 56.287 0.078 0.000 0.806 144 K CB 2.506 34.940 32.500 -0.110 0.000 1.227 144 K HN 0.825 nan 8.250 nan 0.000 0.430 145 G N -0.122 108.865 108.800 0.312 0.000 2.476 145 G HA2 0.025 3.985 3.960 0.000 0.000 0.269 145 G HA3 0.025 3.985 3.960 0.000 0.000 0.269 145 G C 0.529 175.555 174.900 0.209 0.000 1.195 145 G CA -0.105 45.189 45.100 0.324 0.000 0.843 145 G HN 0.895 nan 8.290 nan 0.000 0.545 146 H N 1.190 120.299 119.070 0.065 0.000 2.353 146 H HA -0.201 4.355 4.556 0.000 0.000 0.298 146 H C 2.600 177.899 175.328 -0.049 0.000 1.103 146 H CA 1.696 57.755 56.048 0.019 0.000 1.293 146 H CB 0.281 30.087 29.762 0.073 0.000 1.372 146 H HN 0.619 nan 8.280 nan 0.000 0.501 147 R N 0.299 120.782 120.500 -0.028 0.000 2.241 147 R HA -0.089 4.251 4.340 0.000 0.000 0.224 147 R C 0.916 177.145 176.300 -0.119 0.000 1.101 147 R CA 1.610 57.606 56.100 -0.174 0.000 0.995 147 R CB -0.003 30.111 30.300 -0.310 0.000 0.870 147 R HN 0.368 nan 8.270 nan 0.000 0.463 148 D N 0.999 121.373 120.400 -0.043 0.000 2.277 148 D HA -0.058 4.583 4.640 0.000 0.000 0.208 148 D C 1.745 177.951 176.300 -0.156 0.000 0.962 148 D CA 1.337 55.308 54.000 -0.048 0.000 0.865 148 D CB 0.640 41.445 40.800 0.008 0.000 0.939 148 D HN 0.367 nan 8.370 nan 0.000 0.510 149 V N -3.188 116.583 119.914 -0.238 0.000 3.556 149 V HA 0.329 4.449 4.120 0.000 0.000 0.287 149 V C 0.310 176.346 176.094 -0.097 0.000 1.422 149 V CA -0.147 61.928 62.300 -0.375 0.000 1.038 149 V CB 0.441 31.602 31.823 -1.102 0.000 0.850 149 V HN -0.155 nan 8.190 nan 0.000 0.437 150 Q N 0.240 120.001 119.800 -0.066 0.000 2.386 150 Q HA 0.438 4.778 4.340 0.000 0.000 0.274 150 Q C -3.065 172.852 176.000 -0.137 0.000 1.011 150 Q CA -1.752 54.019 55.803 -0.053 0.000 0.867 150 Q CB 3.388 32.130 28.738 0.007 0.000 1.409 150 Q HN 0.075 nan 8.270 nan 0.000 0.395 151 P HA 0.022 nan 4.420 nan 0.000 0.263 151 P C -1.014 176.207 177.300 -0.132 0.000 1.247 151 P CA 0.734 63.779 63.100 -0.091 0.000 0.876 151 P CB 0.386 32.060 31.700 -0.044 0.000 0.928 152 T N 2.151 116.600 114.554 -0.175 0.000 2.770 152 T HA 0.175 4.525 4.350 0.000 0.000 0.323 152 T C 0.362 174.960 174.700 -0.170 0.000 1.683 152 T CA -0.544 61.450 62.100 -0.177 0.000 1.024 152 T CB 0.261 68.952 68.868 -0.296 0.000 1.557 152 T HN -0.172 nan 8.240 nan 0.000 0.494 153 L N 2.029 123.190 121.223 -0.103 0.000 2.156 153 L HA 0.286 4.626 4.340 0.000 0.000 0.208 153 L C 1.857 178.621 176.870 -0.176 0.000 1.095 153 L CA 1.171 55.949 54.840 -0.104 0.000 0.770 153 L CB -0.849 41.203 42.059 -0.011 0.000 0.914 153 L HN 0.697 nan 8.230 nan 0.000 0.439 154 S N 1.714 117.324 115.700 -0.151 0.000 2.573 154 S HA 0.006 4.476 4.470 0.000 0.000 0.297 154 S C -1.607 172.899 174.600 -0.156 0.000 1.280 154 S CA -0.740 57.322 58.200 -0.229 0.000 1.061 154 S CB 0.380 63.678 63.200 0.163 0.000 0.812 154 S HN 0.120 nan 8.310 nan 0.000 0.500 155 P HA 0.263 nan 4.420 nan 0.000 0.253 155 P C 0.319 177.236 177.300 -0.638 0.000 1.459 155 P CA 0.272 63.160 63.100 -0.353 0.000 0.908 155 P CB -0.750 30.917 31.700 -0.056 0.000 1.470 156 G N 0.858 109.336 108.800 -0.536 0.000 2.697 156 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 156 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 156 G C 0.024 174.886 174.900 -0.064 0.000 1.179 156 G CA -0.521 44.460 45.100 -0.199 0.000 0.765 156 G HN -0.023 nan 8.290 nan 0.000 0.649 157 D N 0.698 121.085 120.400 -0.022 0.000 2.097 157 D HA -0.100 4.540 4.640 0.000 0.000 0.195 157 D C 2.553 178.864 176.300 0.019 0.000 0.989 157 D CA 1.165 55.161 54.000 -0.006 0.000 0.827 157 D CB 0.057 40.850 40.800 -0.012 0.000 0.966 157 D HN 0.387 nan 8.370 nan 0.000 0.456 158 R N 0.382 120.893 120.500 0.017 0.000 2.092 158 R HA -0.057 4.283 4.340 0.000 0.000 0.231 158 R C 2.292 178.546 176.300 -0.077 0.000 1.119 158 R CA 0.294 56.388 56.100 -0.009 0.000 0.970 158 R CB -1.079 29.234 30.300 0.022 0.000 0.864 158 R HN 0.244 nan 8.270 nan 0.000 0.440 159 L N -0.112 121.053 121.223 -0.096 0.000 2.179 159 L HA -0.069 4.271 4.340 0.000 0.000 0.208 159 L C 2.097 178.788 176.870 -0.297 0.000 1.096 159 L CA 1.402 56.072 54.840 -0.283 0.000 0.779 159 L CB -0.708 41.117 42.059 -0.391 0.000 0.922 159 L HN 0.087 nan 8.230 nan 0.000 0.443 160 Y N 1.007 121.134 120.300 -0.288 0.000 2.224 160 Y HA -0.217 4.333 4.550 -0.000 0.000 0.289 160 Y C 2.280 177.972 175.900 -0.347 0.000 1.146 160 Y CA 2.130 60.050 58.100 -0.299 0.000 1.182 160 Y CB -0.057 38.280 38.460 -0.205 0.000 0.983 160 Y HN 0.502 nan 8.280 nan 0.000 0.524 161 E N -0.167 119.875 120.200 -0.263 0.000 2.072 161 E HA -0.177 4.173 4.350 0.000 0.000 0.190 161 E C 2.262 178.617 176.600 -0.409 0.000 0.982 161 E CA 1.568 57.773 56.400 -0.324 0.000 0.803 161 E CB -0.556 29.057 29.700 -0.146 0.000 0.755 161 E HN 0.507 nan 8.360 nan 0.000 0.453 162 I N 2.361 122.711 120.570 -0.365 0.000 2.118 162 I HA -0.286 3.884 4.170 0.000 0.000 0.241 162 I C 2.869 178.617 176.117 -0.614 0.000 1.070 162 I CA 1.521 62.608 61.300 -0.355 0.000 1.327 162 I CB -0.483 37.337 38.000 -0.300 0.000 1.034 162 I HN 0.186 nan 8.210 nan 0.000 0.405 163 I N -1.479 118.518 120.570 -0.955 0.000 2.614 163 I HA -0.237 3.933 4.170 0.000 0.000 0.258 163 I C 2.212 177.699 176.117 -1.050 0.000 1.189 163 I CA 1.267 61.721 61.300 -1.410 0.000 1.462 163 I CB -0.618 36.597 38.000 -1.308 0.000 1.092 163 I HN 0.273 nan 8.210 nan 0.000 0.442 164 Q N 1.257 120.388 119.800 -1.115 0.000 2.291 164 Q HA -0.154 4.187 4.340 0.000 0.000 0.206 164 Q C 2.096 177.766 176.000 -0.551 0.000 0.976 164 Q CA 2.077 57.127 55.803 -1.256 0.000 0.875 164 Q CB -0.165 28.013 28.738 -0.935 0.000 0.927 164 Q HN 0.819 nan 8.270 nan 0.000 0.450 165 T N -3.401 110.958 114.554 -0.325 0.000 3.081 165 T HA -0.010 4.341 4.350 0.000 0.000 0.250 165 T C 0.142 174.950 174.700 0.179 0.000 1.100 165 T CA -0.499 61.572 62.100 -0.049 0.000 1.038 165 T CB 0.022 68.885 68.868 -0.009 0.000 0.962 165 T HN 0.065 nan 8.240 nan 0.000 0.516 166 W N 2.187 123.460 121.300 -0.046 0.000 2.181 166 W HA 0.508 5.168 4.660 -0.000 0.000 0.335 166 W C 1.886 178.465 176.519 0.100 0.000 1.310 166 W CA -1.432 55.946 57.345 0.054 0.000 1.226 166 W CB 0.509 30.034 29.460 0.108 0.000 1.155 166 W HN 0.101 nan 8.180 nan 0.000 0.565 167 S N 1.141 117.015 115.700 0.290 0.000 2.374 167 S HA -0.218 4.252 4.470 0.000 0.000 0.227 167 S C 1.389 176.028 174.600 0.065 0.000 1.037 167 S CA 1.385 59.671 58.200 0.144 0.000 1.024 167 S CB -0.348 62.911 63.200 0.098 0.000 0.861 167 S HN 0.452 nan 8.310 nan 0.000 0.456 168 H N -1.439 117.676 119.070 0.075 0.000 2.524 168 H HA 0.109 4.665 4.556 0.000 0.000 0.280 168 H C -0.340 175.041 175.328 0.088 0.000 1.018 168 H CA -0.168 55.843 56.048 -0.062 0.000 1.165 168 H CB -0.040 29.461 29.762 -0.435 0.000 1.411 168 H HN 0.455 nan 8.280 nan 0.000 0.569 169 Y N 2.397 122.803 120.300 0.175 0.000 2.442 169 Y HA 0.130 4.680 4.550 0.001 0.000 0.330 169 Y C -0.132 175.809 175.900 0.069 0.000 1.129 169 Y CA -0.298 57.877 58.100 0.124 0.000 1.365 169 Y CB 0.401 38.894 38.460 0.055 0.000 1.233 169 Y HN -0.067 nan 8.280 nan 0.000 0.529 170 R N 5.367 125.400 120.500 -0.777 0.000 2.539 170 R HA 0.461 4.801 4.340 0.000 0.000 0.295 170 R C -0.362 175.511 176.300 -0.711 0.000 1.138 170 R CA -0.659 55.134 56.100 -0.511 0.000 0.936 170 R CB 1.115 31.326 30.300 -0.148 0.000 1.182 170 R HN 0.851 nan 8.270 nan 0.000 0.459 171 A N 0.000 122.483 122.820 -0.562 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 51.927 52.037 -0.183 0.000 0.836 171 A CB 0.000 19.088 19.000 0.147 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486