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 3cg9_1_B DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.613 176.600 0.022 0.000 1.382 1 E CA 0.000 56.410 56.400 0.017 0.000 0.976 1 E CB 0.000 29.706 29.700 0.009 0.000 0.812 2 D N 2.817 123.238 120.400 0.035 0.000 2.376 2 D HA 0.129 4.769 4.640 -0.001 0.000 0.278 2 D C -1.656 174.658 176.300 0.024 0.000 1.384 2 D CA -0.856 53.171 54.000 0.046 0.000 1.033 2 D CB -0.001 40.850 40.800 0.085 0.000 1.102 2 D HN 0.126 nan 8.370 nan 0.000 0.530 3 P HA -0.268 nan 4.420 nan 0.000 0.280 3 P C -1.793 175.497 177.300 -0.017 0.000 0.826 3 P CA 2.172 65.266 63.100 -0.010 0.000 0.987 3 P CB -1.594 30.091 31.700 -0.024 0.000 0.917 4 P HA 0.311 nan 4.420 nan 0.000 0.345 4 P C -0.882 176.402 177.300 -0.026 0.000 1.344 4 P CA 0.016 63.096 63.100 -0.033 0.000 0.803 4 P CB 0.240 31.910 31.700 -0.051 0.000 1.876 5 A N -0.237 122.565 122.820 -0.031 0.000 2.899 5 A HA 0.205 4.524 4.320 -0.001 0.000 0.287 5 A C 0.382 177.949 177.584 -0.027 0.000 1.715 5 A CA -0.258 51.764 52.037 -0.026 0.000 1.393 5 A CB -1.915 17.069 19.000 -0.028 0.000 1.070 5 A HN 0.413 nan 8.150 nan 0.000 0.587 6 c N 2.741 121.335 118.600 -0.010 0.000 2.138 6 c HA 0.384 4.953 4.570 -0.001 0.000 0.398 6 c C 1.609 175.704 174.090 0.008 0.000 1.029 6 c CA -0.409 55.926 56.329 0.009 0.000 1.426 6 c CB -1.212 41.331 42.510 0.054 0.000 1.652 6 c HN 0.995 nan 8.230 nan 0.000 0.486 7 G N 3.491 112.281 108.800 -0.016 0.000 2.859 7 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.327 7 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.327 7 G C 0.626 175.508 174.900 -0.030 0.000 0.283 7 G CA 1.192 46.275 45.100 -0.028 0.000 1.236 7 G HN 1.179 nan 8.290 nan 0.000 0.291 8 S N 0.769 116.457 115.700 -0.020 0.000 4.235 8 S HA -0.211 4.259 4.470 -0.001 0.000 0.191 8 S C 0.669 175.242 174.600 -0.044 0.000 0.553 8 S CA 0.461 58.646 58.200 -0.025 0.000 1.319 8 S CB -0.896 62.284 63.200 -0.034 0.000 1.952 8 S HN 0.559 nan 8.310 nan 0.000 0.332 9 I N 5.543 126.106 120.570 -0.012 0.000 2.412 9 I HA 0.326 4.495 4.170 -0.001 0.000 0.296 9 I C 0.308 176.414 176.117 -0.018 0.000 0.987 9 I CA -1.159 60.135 61.300 -0.010 0.000 1.180 9 I CB 1.903 39.958 38.000 0.092 0.000 1.340 9 I HN 0.218 nan 8.210 nan 0.000 0.455 10 V N 7.748 127.597 119.914 -0.107 0.000 2.470 10 V HA 0.156 4.276 4.120 -0.001 0.000 0.276 10 V C -2.115 174.066 176.094 0.144 0.000 1.040 10 V CA -1.421 60.841 62.300 -0.062 0.000 1.008 10 V CB 0.202 31.829 31.823 -0.327 0.000 0.990 10 V HN 0.576 nan 8.190 nan 0.000 0.477 11 P HA 0.254 nan 4.420 nan 0.000 0.272 11 P C 0.729 178.065 177.300 0.061 0.000 1.230 11 P CA -0.335 62.828 63.100 0.104 0.000 0.788 11 P CB 0.706 32.431 31.700 0.041 0.000 0.949 12 R N 1.687 122.127 120.500 -0.099 0.000 2.083 12 R HA -0.195 4.144 4.340 -0.001 0.000 0.237 12 R C 2.342 178.291 176.300 -0.585 0.000 1.137 12 R CA 1.709 57.481 56.100 -0.546 0.000 0.951 12 R CB -0.552 29.522 30.300 -0.376 0.000 0.851 12 R HN 0.561 nan 8.270 nan 0.000 0.434 13 R N 1.036 121.375 120.500 -0.268 0.000 2.117 13 R HA -0.187 4.152 4.340 -0.001 0.000 0.243 13 R C 1.799 178.026 176.300 -0.120 0.000 1.143 13 R CA 1.985 57.975 56.100 -0.182 0.000 0.968 13 R CB -0.466 29.778 30.300 -0.092 0.000 0.863 13 R HN 0.352 nan 8.270 nan 0.000 0.444 14 E N 1.046 121.219 120.200 -0.045 0.000 2.150 14 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 14 E C 1.261 177.970 176.600 0.182 0.000 0.985 14 E CA 1.175 57.617 56.400 0.070 0.000 0.814 14 E CB -0.055 29.713 29.700 0.113 0.000 0.752 14 E HN 0.706 nan 8.360 nan 0.000 0.466 15 W N 0.401 121.760 121.300 0.099 0.000 3.325 15 W HA 0.308 4.967 4.660 -0.001 0.000 0.370 15 W C -0.639 175.917 176.519 0.062 0.000 1.169 15 W CA -0.381 57.034 57.345 0.116 0.000 1.874 15 W CB -0.286 29.295 29.460 0.202 0.000 1.076 15 W HN -0.098 nan 8.180 nan 0.000 0.684 16 R N 0.630 121.117 120.500 -0.021 0.000 3.333 16 R HA -0.169 4.170 4.340 -0.001 0.000 0.256 16 R C 0.309 176.478 176.300 -0.218 0.000 1.010 16 R CA 0.890 56.936 56.100 -0.090 0.000 0.680 16 R CB -2.256 28.061 30.300 0.028 0.000 1.102 16 R HN 0.275 nan 8.270 nan 0.000 0.440 17 A N 1.109 123.523 122.820 -0.677 0.000 2.388 17 A HA 0.473 4.793 4.320 -0.001 0.000 0.257 17 A C 0.975 178.333 177.584 -0.377 0.000 1.095 17 A CA -0.453 51.066 52.037 -0.864 0.000 0.791 17 A CB 0.466 18.364 19.000 -1.836 0.000 1.029 17 A HN 0.346 nan 8.150 nan 0.000 0.489 18 L N 1.398 122.511 121.223 -0.183 0.000 2.467 18 L HA 0.280 4.620 4.340 -0.001 0.000 0.270 18 L C 1.200 178.010 176.870 -0.100 0.000 1.205 18 L CA -0.263 54.523 54.840 -0.089 0.000 0.828 18 L CB 0.442 42.494 42.059 -0.013 0.000 1.101 18 L HN 0.830 nan 8.230 nan 0.000 0.479 19 A N 2.474 125.253 122.820 -0.070 0.000 2.520 19 A HA 0.201 4.521 4.320 -0.001 0.000 0.245 19 A C 0.356 177.924 177.584 -0.027 0.000 1.072 19 A CA 0.039 52.041 52.037 -0.058 0.000 0.761 19 A CB 0.336 19.311 19.000 -0.041 0.000 1.004 19 A HN 0.667 nan 8.150 nan 0.000 0.499 20 S N 1.019 116.705 115.700 -0.025 0.000 2.592 20 S HA 0.286 4.756 4.470 -0.001 0.000 0.271 20 S C 0.494 175.098 174.600 0.007 0.000 1.326 20 S CA -0.241 57.962 58.200 0.004 0.000 1.024 20 S CB 0.336 63.538 63.200 0.003 0.000 0.921 20 S HN 0.676 nan 8.310 nan 0.000 0.527 21 E N 1.369 121.581 120.200 0.020 0.000 2.921 21 E HA 0.173 4.523 4.350 -0.001 0.000 0.203 21 E C -0.668 175.942 176.600 0.016 0.000 0.975 21 E CA -0.254 56.155 56.400 0.016 0.000 1.225 21 E CB 0.413 30.125 29.700 0.020 0.000 1.048 21 E HN 0.533 nan 8.360 nan 0.000 0.477 22 c N 1.224 119.833 118.600 0.015 0.000 2.520 22 c HA 0.367 4.936 4.570 -0.001 0.000 0.376 22 c C 1.484 175.575 174.090 0.002 0.000 1.268 22 c CA -0.375 55.957 56.329 0.005 0.000 2.414 22 c CB 0.116 42.626 42.510 -0.000 0.000 2.521 22 c HN 0.524 nan 8.230 nan 0.000 0.618 23 R N -0.225 120.274 120.500 -0.002 0.000 2.504 23 R HA 0.259 4.599 4.340 -0.001 0.000 0.396 23 R C -0.478 175.822 176.300 0.001 0.000 0.896 23 R CA -0.298 55.803 56.100 0.002 0.000 1.152 23 R CB 0.027 30.329 30.300 0.003 0.000 1.681 23 R HN 0.671 nan 8.270 nan 0.000 0.537 24 E N 2.476 122.674 120.200 -0.005 0.000 2.194 24 E HA 0.226 4.576 4.350 -0.001 0.000 0.284 24 E C -0.393 176.213 176.600 0.010 0.000 1.035 24 E CA -0.504 55.894 56.400 -0.004 0.000 0.836 24 E CB 1.070 30.759 29.700 -0.019 0.000 1.070 24 E HN 0.061 nan 8.360 nan 0.000 0.401 25 R N 2.510 123.021 120.500 0.019 0.000 2.528 25 R HA 0.369 4.709 4.340 -0.001 0.000 0.271 25 R C 0.003 176.330 176.300 0.046 0.000 1.056 25 R CA -0.581 55.540 56.100 0.035 0.000 1.117 25 R CB 0.718 31.040 30.300 0.035 0.000 1.085 25 R HN 0.479 nan 8.270 nan 0.000 0.530 26 L N 0.951 122.215 121.223 0.069 0.000 2.289 26 L HA 0.141 4.481 4.340 -0.001 0.000 0.285 26 L C 0.738 177.658 176.870 0.083 0.000 1.049 26 L CA -0.315 54.579 54.840 0.089 0.000 0.804 26 L CB 1.755 43.893 42.059 0.132 0.000 1.195 26 L HN 0.561 nan 8.230 nan 0.000 0.428 27 T N 5.297 119.895 114.554 0.074 0.000 2.775 27 T HA 0.056 4.406 4.350 -0.001 0.000 0.281 27 T C 0.412 175.156 174.700 0.073 0.000 0.908 27 T CA -0.239 61.898 62.100 0.062 0.000 1.123 27 T CB -0.228 68.671 68.868 0.050 0.000 0.879 27 T HN 0.483 nan 8.240 nan 0.000 0.547 28 R N 5.459 125.999 120.500 0.066 0.000 2.491 28 R HA 0.333 4.672 4.340 -0.001 0.000 0.283 28 R C -1.947 174.378 176.300 0.042 0.000 1.072 28 R CA -1.296 54.840 56.100 0.060 0.000 1.048 28 R CB 0.475 30.803 30.300 0.047 0.000 0.983 28 R HN 0.558 nan 8.270 nan 0.000 0.450 29 P HA 0.171 nan 4.420 nan 0.000 0.292 29 P C -0.846 176.497 177.300 0.072 0.000 1.283 29 P CA -0.545 62.580 63.100 0.043 0.000 0.835 29 P CB 1.569 33.280 31.700 0.018 0.000 1.017 30 V N 3.794 123.771 119.914 0.105 0.000 2.775 30 V HA 0.163 4.283 4.120 -0.001 0.000 0.299 30 V C 2.126 178.297 176.094 0.128 0.000 1.062 30 V CA -0.010 62.380 62.300 0.150 0.000 1.063 30 V CB 0.978 32.931 31.823 0.216 0.000 0.994 30 V HN 0.723 nan 8.190 nan 0.000 0.483 31 R N 2.266 122.839 120.500 0.123 0.000 2.167 31 R HA 0.136 4.475 4.340 -0.001 0.000 0.201 31 R C -0.205 176.053 176.300 -0.070 0.000 1.024 31 R CA 0.249 56.328 56.100 -0.034 0.000 1.053 31 R CB 0.207 30.372 30.300 -0.225 0.000 0.987 31 R HN 0.633 nan 8.270 nan 0.000 0.493 32 Y N -0.259 120.204 120.300 0.272 0.000 2.457 32 Y HA 0.511 5.061 4.550 -0.000 0.000 0.333 32 Y C -0.534 175.552 175.900 0.311 0.000 1.119 32 Y CA -1.011 57.290 58.100 0.334 0.000 1.143 32 Y CB 2.254 40.981 38.460 0.445 0.000 1.230 32 Y HN -0.328 nan 8.280 nan 0.000 0.469 33 V N 3.297 123.503 119.914 0.485 0.000 2.419 33 V HA 0.288 4.408 4.120 -0.001 0.000 0.287 33 V C -0.828 175.463 176.094 0.329 0.000 1.017 33 V CA -0.837 61.675 62.300 0.353 0.000 0.844 33 V CB 1.333 33.331 31.823 0.291 0.000 1.011 33 V HN 0.538 nan 8.190 nan 0.000 0.429 34 V N 5.903 125.977 119.914 0.267 0.000 2.509 34 V HA 0.479 4.599 4.120 -0.001 0.000 0.284 34 V C 0.115 176.293 176.094 0.140 0.000 1.047 34 V CA -0.372 62.034 62.300 0.177 0.000 0.952 34 V CB 1.847 33.765 31.823 0.157 0.000 0.988 34 V HN 0.561 nan 8.190 nan 0.000 0.469 35 V N 4.561 124.553 119.914 0.131 0.000 2.667 35 V HA 0.827 4.947 4.120 -0.001 0.000 0.308 35 V C 0.141 176.296 176.094 0.102 0.000 1.048 35 V CA -0.036 62.347 62.300 0.139 0.000 0.928 35 V CB 2.001 33.884 31.823 0.101 0.000 1.004 35 V HN 1.122 nan 8.190 nan 0.000 0.444 36 S N 2.214 118.004 115.700 0.151 0.000 2.790 36 S HA 0.706 5.176 4.470 -0.001 0.000 0.292 36 S C -1.027 173.739 174.600 0.278 0.000 1.197 36 S CA -0.879 57.440 58.200 0.199 0.000 0.851 36 S CB 1.984 65.325 63.200 0.234 0.000 1.217 36 S HN 1.071 nan 8.310 nan 0.000 0.526 37 H N -2.162 117.026 119.070 0.196 0.000 2.894 37 H HA 0.596 5.152 4.556 -0.001 0.000 0.367 37 H C 0.775 176.202 175.328 0.165 0.000 1.144 37 H CA -0.487 55.692 56.048 0.217 0.000 1.180 37 H CB 1.618 31.585 29.762 0.340 0.000 1.758 37 H HN 0.729 nan 8.280 nan 0.000 0.541 38 T N 0.253 114.863 114.554 0.094 0.000 2.881 38 T HA -0.016 4.333 4.350 -0.001 0.000 0.270 38 T C 1.575 176.200 174.700 -0.125 0.000 1.068 38 T CA 0.737 62.854 62.100 0.028 0.000 1.131 38 T CB -0.484 68.369 68.868 -0.026 0.000 0.871 38 T HN 1.475 nan 8.240 nan 0.000 0.479 39 A N 0.228 122.779 122.820 -0.448 0.000 2.872 39 A HA 0.102 4.421 4.320 -0.001 0.000 0.273 39 A C 0.860 178.283 177.584 -0.269 0.000 1.442 39 A CA 1.069 52.749 52.037 -0.595 0.000 0.801 39 A CB -2.058 16.633 19.000 -0.515 0.000 1.031 39 A HN 1.275 nan 8.150 nan 0.000 0.582 40 G N -1.172 107.507 108.800 -0.203 0.000 3.122 40 G HA2 0.650 4.610 3.960 -0.001 0.000 0.180 40 G HA3 0.650 4.610 3.960 -0.001 0.000 0.180 40 G C 0.102 174.900 174.900 -0.169 0.000 1.279 40 G CA 0.297 45.295 45.100 -0.169 0.000 0.987 40 G HN 0.918 nan 8.290 nan 0.000 0.589 41 S N 0.586 116.177 115.700 -0.183 0.000 2.580 41 S HA 0.335 4.805 4.470 -0.001 0.000 0.274 41 S C -0.116 174.359 174.600 -0.209 0.000 1.329 41 S CA -0.481 57.569 58.200 -0.250 0.000 1.036 41 S CB 0.318 63.370 63.200 -0.247 0.000 0.919 41 S HN 0.643 nan 8.310 nan 0.000 0.515 42 H N -0.929 118.073 119.070 -0.113 0.000 2.525 42 H HA 0.694 5.250 4.556 -0.001 0.000 0.340 42 H C -0.423 174.873 175.328 -0.054 0.000 1.168 42 H CA -1.146 54.858 56.048 -0.073 0.000 1.247 42 H CB 0.539 30.256 29.762 -0.075 0.000 1.568 42 H HN 0.742 nan 8.280 nan 0.000 0.536 43 c N 1.473 120.125 118.600 0.087 0.000 2.797 43 c HA 0.343 4.913 4.570 -0.001 0.000 0.306 43 c C 0.337 174.480 174.090 0.089 0.000 1.207 43 c CA -0.741 55.607 56.329 0.032 0.000 1.507 43 c CB 1.634 44.113 42.510 -0.052 0.000 2.028 43 c HN 0.984 nan 8.230 nan 0.000 0.475 44 D N 0.267 120.715 120.400 0.080 0.000 2.513 44 D HA 0.202 4.842 4.640 -0.001 0.000 0.222 44 D C 0.302 176.643 176.300 0.067 0.000 1.210 44 D CA 0.227 54.277 54.000 0.085 0.000 0.825 44 D CB 0.147 41.001 40.800 0.090 0.000 1.037 44 D HN 0.892 nan 8.370 nan 0.000 0.506 45 T N -3.989 110.599 114.554 0.057 0.000 2.903 45 T HA 0.482 4.832 4.350 -0.001 0.000 0.299 45 T C -2.393 172.354 174.700 0.077 0.000 1.093 45 T CA -1.840 60.295 62.100 0.059 0.000 1.002 45 T CB 2.586 71.480 68.868 0.044 0.000 1.127 45 T HN -0.430 nan 8.240 nan 0.000 0.488 46 P HA -0.098 nan 4.420 nan 0.000 0.216 46 P C 1.702 179.079 177.300 0.129 0.000 1.153 46 P CA 1.815 65.005 63.100 0.151 0.000 0.858 46 P CB -0.180 31.590 31.700 0.116 0.000 0.789 47 A N 0.086 122.954 122.820 0.081 0.000 1.865 47 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 47 A C 2.432 180.036 177.584 0.032 0.000 1.191 47 A CA 2.767 54.840 52.037 0.060 0.000 0.623 47 A CB -1.714 17.312 19.000 0.043 0.000 0.826 47 A HN 0.348 nan 8.150 nan 0.000 0.444 48 S N -1.312 114.395 115.700 0.012 0.000 2.383 48 S HA -0.170 4.300 4.470 -0.001 0.000 0.227 48 S C 1.857 176.411 174.600 -0.077 0.000 1.026 48 S CA 1.372 59.557 58.200 -0.025 0.000 0.981 48 S CB -1.198 61.988 63.200 -0.022 0.000 0.818 48 S HN 0.537 nan 8.310 nan 0.000 0.472 49 c N 1.595 120.144 118.600 -0.085 0.000 2.456 49 c HA 0.440 5.010 4.570 -0.001 0.000 0.279 49 c C 3.083 176.871 174.090 -0.504 0.000 1.427 49 c CA 0.305 56.476 56.329 -0.263 0.000 1.778 49 c CB -1.561 40.840 42.510 -0.182 0.000 1.842 49 c HN 0.776 nan 8.230 nan 0.000 0.531 50 A N -0.378 122.324 122.820 -0.195 0.000 1.935 50 A HA -0.115 4.205 4.320 -0.001 0.000 0.214 50 A C 2.057 179.611 177.584 -0.050 0.000 1.178 50 A CA 1.262 53.255 52.037 -0.072 0.000 0.640 50 A CB -0.493 18.634 19.000 0.212 0.000 0.825 50 A HN 0.504 nan 8.150 nan 0.000 0.447 51 Q N -0.487 119.287 119.800 -0.044 0.000 2.167 51 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 51 Q C 2.069 178.019 176.000 -0.083 0.000 0.970 51 Q CA 2.028 57.817 55.803 -0.024 0.000 0.855 51 Q CB -0.256 28.469 28.738 -0.021 0.000 0.911 51 Q HN 0.619 nan 8.270 nan 0.000 0.438 52 Q N -0.643 119.056 119.800 -0.170 0.000 2.083 52 Q HA 0.077 4.417 4.340 -0.001 0.000 0.198 52 Q C 1.825 177.666 176.000 -0.266 0.000 0.969 52 Q CA 1.673 57.354 55.803 -0.203 0.000 0.838 52 Q CB -0.556 28.046 28.738 -0.227 0.000 0.900 52 Q HN 0.433 nan 8.270 nan 0.000 0.436 53 A N 0.129 122.685 122.820 -0.439 0.000 1.940 53 A HA -0.260 4.060 4.320 -0.001 0.000 0.219 53 A C 2.032 179.401 177.584 -0.359 0.000 1.176 53 A CA 1.673 53.325 52.037 -0.642 0.000 0.631 53 A CB -0.584 17.651 19.000 -1.275 0.000 0.814 53 A HN 0.522 nan 8.150 nan 0.000 0.446 54 Q N -0.403 119.364 119.800 -0.055 0.000 2.084 54 Q HA -0.203 4.136 4.340 -0.001 0.000 0.202 54 Q C 1.984 178.038 176.000 0.091 0.000 0.978 54 Q CA 1.815 57.745 55.803 0.211 0.000 0.844 54 Q CB -0.252 28.603 28.738 0.195 0.000 0.898 54 Q HN 0.843 nan 8.270 nan 0.000 0.426 55 N N -0.660 118.037 118.700 -0.006 0.000 2.043 55 N HA -0.169 4.570 4.740 -0.001 0.000 0.193 55 N C 1.859 177.352 175.510 -0.028 0.000 1.037 55 N CA 1.412 54.450 53.050 -0.020 0.000 0.851 55 N CB -0.021 38.424 38.487 -0.069 0.000 1.027 55 N HN -0.003 nan 8.380 nan 0.000 0.422 56 V N 1.432 121.287 119.914 -0.099 0.000 2.287 56 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 56 V C 2.476 178.444 176.094 -0.209 0.000 1.053 56 V CA 1.763 63.964 62.300 -0.165 0.000 1.027 56 V CB -0.747 30.972 31.823 -0.173 0.000 0.646 56 V HN 0.414 nan 8.190 nan 0.000 0.447 57 Q N 0.382 120.157 119.800 -0.041 0.000 2.046 57 Q HA -0.221 4.119 4.340 -0.001 0.000 0.200 57 Q C 2.507 178.570 176.000 0.105 0.000 0.975 57 Q CA 2.282 58.144 55.803 0.099 0.000 0.836 57 Q CB -0.218 28.735 28.738 0.358 0.000 0.896 57 Q HN 0.754 nan 8.270 nan 0.000 0.428 58 S N -0.566 115.198 115.700 0.106 0.000 2.399 58 S HA -0.218 4.251 4.470 -0.001 0.000 0.231 58 S C 1.879 176.516 174.600 0.060 0.000 1.022 58 S CA 1.111 59.360 58.200 0.082 0.000 0.983 58 S CB -0.715 62.531 63.200 0.077 0.000 0.803 58 S HN 0.619 nan 8.310 nan 0.000 0.480 59 Y N 2.106 122.373 120.300 -0.054 0.000 2.200 59 Y HA -0.068 4.482 4.550 -0.001 0.000 0.290 59 Y C 2.391 178.270 175.900 -0.036 0.000 1.137 59 Y CA 2.003 60.065 58.100 -0.063 0.000 1.163 59 Y CB -0.659 37.749 38.460 -0.086 0.000 0.988 59 Y HN 0.361 nan 8.280 nan 0.000 0.518 60 H N -1.273 117.687 119.070 -0.183 0.000 2.457 60 H HA -0.044 4.511 4.556 -0.001 0.000 0.294 60 H C 2.238 177.361 175.328 -0.341 0.000 1.064 60 H CA 1.488 57.296 56.048 -0.400 0.000 1.330 60 H CB -0.491 29.273 29.762 0.004 0.000 1.395 60 H HN 0.307 nan 8.280 nan 0.000 0.541 61 V N 0.623 120.528 119.914 -0.015 0.000 2.398 61 V HA -0.079 4.041 4.120 -0.001 0.000 0.236 61 V C 2.430 178.474 176.094 -0.082 0.000 1.054 61 V CA 0.874 63.170 62.300 -0.006 0.000 1.060 61 V CB -0.061 31.798 31.823 0.060 0.000 0.707 61 V HN 0.217 nan 8.190 nan 0.000 0.480 62 R N 1.403 121.860 120.500 -0.071 0.000 2.091 62 R HA -0.107 4.233 4.340 -0.001 0.000 0.238 62 R C 1.809 178.023 176.300 -0.143 0.000 1.136 62 R CA 1.570 57.625 56.100 -0.075 0.000 0.959 62 R CB -1.160 29.119 30.300 -0.035 0.000 0.856 62 R HN 0.542 nan 8.270 nan 0.000 0.437 63 N N 0.103 118.641 118.700 -0.271 0.000 2.428 63 N HA 0.072 4.812 4.740 -0.001 0.000 0.181 63 N C 1.925 177.169 175.510 -0.444 0.000 1.028 63 N CA 0.582 53.416 53.050 -0.360 0.000 0.877 63 N CB -0.091 38.102 38.487 -0.491 0.000 1.064 63 N HN 0.133 nan 8.380 nan 0.000 0.434 64 L N -0.014 120.814 121.223 -0.659 0.000 2.418 64 L HA 0.200 4.540 4.340 -0.001 0.000 0.218 64 L C 0.915 177.497 176.870 -0.481 0.000 1.125 64 L CA 0.441 54.845 54.840 -0.726 0.000 0.835 64 L CB -0.418 40.809 42.059 -1.387 0.000 0.953 64 L HN 0.255 nan 8.230 nan 0.000 0.454 65 G N -0.932 107.687 108.800 -0.302 0.000 2.176 65 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.252 65 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.252 65 G C -0.221 174.744 174.900 0.109 0.000 1.024 65 G CA -0.353 44.700 45.100 -0.078 0.000 0.755 65 G HN 0.140 nan 8.290 nan 0.000 0.507 66 W N -0.777 120.492 121.300 -0.052 0.000 2.215 66 W HA 0.520 5.180 4.660 -0.001 0.000 0.342 66 W C 1.903 178.414 176.519 -0.015 0.000 1.237 66 W CA -1.112 56.207 57.345 -0.043 0.000 1.283 66 W CB -0.098 29.323 29.460 -0.064 0.000 1.131 66 W HN 0.559 nan 8.180 nan 0.000 0.606 67 c N -1.017 117.712 118.600 0.214 0.000 2.466 67 c HA 0.063 4.632 4.570 -0.001 0.000 0.283 67 c C 0.246 174.411 174.090 0.124 0.000 1.472 67 c CA 0.606 57.005 56.329 0.118 0.000 1.765 67 c CB -1.773 40.771 42.510 0.056 0.000 1.724 67 c HN 0.618 nan 8.230 nan 0.000 0.560 68 D N -2.435 118.082 120.400 0.196 0.000 2.993 68 D HA 0.142 4.782 4.640 -0.001 0.000 0.284 68 D C -0.894 175.591 176.300 0.308 0.000 1.172 68 D CA -0.209 53.909 54.000 0.196 0.000 0.729 68 D CB 0.826 41.699 40.800 0.121 0.000 1.270 68 D HN 0.209 nan 8.370 nan 0.000 0.436 69 V N 1.800 121.910 119.914 0.325 0.000 2.752 69 V HA 0.366 4.486 4.120 -0.001 0.000 0.306 69 V C 1.634 177.958 176.094 0.382 0.000 1.099 69 V CA 1.665 64.229 62.300 0.440 0.000 1.240 69 V CB 0.785 32.823 31.823 0.358 0.000 0.887 69 V HN 0.748 nan 8.190 nan 0.000 0.499 70 G N 5.496 114.597 108.800 0.503 0.000 2.432 70 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.219 70 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.219 70 G C 0.336 175.118 174.900 -0.195 0.000 1.135 70 G CA 0.595 45.669 45.100 -0.044 0.000 0.767 70 G HN 0.755 nan 8.290 nan 0.000 0.550 71 Y N -0.231 120.185 120.300 0.193 0.000 2.316 71 Y HA 0.325 4.875 4.550 -0.001 0.000 0.324 71 Y C 1.356 177.194 175.900 -0.104 0.000 1.267 71 Y CA -0.698 57.416 58.100 0.023 0.000 1.311 71 Y CB 0.875 39.346 38.460 0.019 0.000 1.267 71 Y HN -0.092 nan 8.280 nan 0.000 0.516 72 N N 0.333 118.993 118.700 -0.067 0.000 2.250 72 N HA 0.058 4.797 4.740 -0.001 0.000 0.181 72 N C -1.152 173.852 175.510 -0.843 0.000 1.017 72 N CA 0.945 53.760 53.050 -0.392 0.000 0.866 72 N CB 0.140 38.464 38.487 -0.271 0.000 0.985 72 N HN 0.383 nan 8.380 nan 0.000 0.429 73 F N -0.512 119.370 119.950 -0.113 0.000 2.608 73 F HA 0.473 4.999 4.527 -0.000 0.000 0.309 73 F C -1.032 174.684 175.800 -0.140 0.000 1.103 73 F CA -0.906 57.006 58.000 -0.147 0.000 0.954 73 F CB 1.546 40.383 39.000 -0.272 0.000 1.267 73 F HN -0.304 nan 8.300 nan 0.000 0.444 74 L N 4.359 125.604 121.223 0.037 0.000 2.329 74 L HA 0.607 4.947 4.340 -0.001 0.000 0.279 74 L C -0.956 175.862 176.870 -0.087 0.000 1.014 74 L CA -0.730 54.043 54.840 -0.112 0.000 0.814 74 L CB 1.588 43.537 42.059 -0.182 0.000 1.257 74 L HN 0.367 nan 8.230 nan 0.000 0.424 75 I N 2.027 122.446 120.570 -0.252 0.000 2.404 75 I HA 0.497 4.666 4.170 -0.001 0.000 0.293 75 I C 0.605 176.643 176.117 -0.132 0.000 0.992 75 I CA -0.293 60.837 61.300 -0.283 0.000 1.149 75 I CB 1.372 38.894 38.000 -0.796 0.000 1.315 75 I HN 0.601 nan 8.210 nan 0.000 0.446 76 G N 3.911 112.732 108.800 0.034 0.000 2.434 76 G HA2 0.414 4.373 3.960 -0.001 0.000 0.330 76 G HA3 0.414 4.373 3.960 -0.001 0.000 0.330 76 G C 0.333 175.298 174.900 0.109 0.000 1.155 76 G CA -0.341 44.804 45.100 0.074 0.000 0.917 76 G HN 0.685 nan 8.290 nan 0.000 0.493 77 E N 0.050 120.335 120.200 0.142 0.000 2.511 77 E HA -0.084 4.265 4.350 -0.001 0.000 0.196 77 E C 0.920 177.588 176.600 0.114 0.000 1.066 77 E CA 0.506 56.997 56.400 0.152 0.000 0.871 77 E CB 0.323 30.129 29.700 0.176 0.000 0.863 77 E HN 0.655 nan 8.360 nan 0.000 0.520 78 D N -0.140 120.328 120.400 0.112 0.000 2.349 78 D HA -0.019 4.620 4.640 -0.001 0.000 0.224 78 D C 1.256 177.607 176.300 0.085 0.000 1.029 78 D CA 0.645 54.706 54.000 0.102 0.000 0.879 78 D CB -0.109 40.768 40.800 0.129 0.000 0.906 78 D HN 0.135 nan 8.370 nan 0.000 0.528 79 G N 0.094 108.942 108.800 0.079 0.000 2.160 79 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.251 79 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.251 79 G C -0.117 174.793 174.900 0.017 0.000 1.008 79 G CA 0.439 45.567 45.100 0.047 0.000 0.724 79 G HN 0.424 nan 8.290 nan 0.000 0.514 80 L N -0.590 120.653 121.223 0.032 0.000 2.333 80 L HA 0.722 5.061 4.340 -0.001 0.000 0.269 80 L C 0.236 177.051 176.870 -0.091 0.000 1.010 80 L CA -1.425 53.376 54.840 -0.066 0.000 0.818 80 L CB 2.257 44.229 42.059 -0.145 0.000 1.306 80 L HN -0.097 nan 8.230 nan 0.000 0.430 81 V N 1.632 121.431 119.914 -0.192 0.000 2.370 81 V HA 0.304 4.424 4.120 -0.001 0.000 0.279 81 V C -0.914 175.057 176.094 -0.206 0.000 1.029 81 V CA -0.487 61.737 62.300 -0.127 0.000 0.870 81 V CB 1.094 32.843 31.823 -0.123 0.000 0.984 81 V HN 0.367 nan 8.190 nan 0.000 0.451 82 Y N 2.472 122.745 120.300 -0.044 0.000 2.326 82 Y HA 0.337 4.887 4.550 -0.000 0.000 0.337 82 Y C 0.677 176.619 175.900 0.070 0.000 1.023 82 Y CA -0.717 57.348 58.100 -0.059 0.000 1.143 82 Y CB 0.993 39.225 38.460 -0.380 0.000 1.183 82 Y HN 0.681 nan 8.280 nan 0.000 0.485 83 E N 2.289 122.682 120.200 0.322 0.000 2.366 83 E HA 0.306 4.655 4.350 -0.001 0.000 0.266 83 E C 0.211 176.966 176.600 0.259 0.000 1.015 83 E CA 0.203 56.742 56.400 0.232 0.000 0.906 83 E CB 0.502 30.344 29.700 0.236 0.000 0.979 83 E HN 0.923 nan 8.360 nan 0.000 0.443 84 G N 4.109 112.831 108.800 -0.131 0.000 3.345 84 G HA2 0.045 4.005 3.960 -0.001 0.000 0.202 84 G HA3 0.045 4.005 3.960 -0.001 0.000 0.202 84 G C 0.693 175.529 174.900 -0.107 0.000 1.740 84 G CA -0.357 44.748 45.100 0.007 0.000 0.806 84 G HN 0.556 nan 8.290 nan 0.000 0.718 85 R N 0.172 120.563 120.500 -0.182 0.000 2.148 85 R HA 0.232 4.572 4.340 -0.001 0.000 0.223 85 R C 1.349 177.496 176.300 -0.255 0.000 1.088 85 R CA 0.801 56.812 56.100 -0.147 0.000 0.985 85 R CB -0.364 29.883 30.300 -0.088 0.000 0.880 85 R HN 0.814 nan 8.270 nan 0.000 0.451 86 G N -0.417 108.019 108.800 -0.607 0.000 2.582 86 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.222 86 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.222 86 G C -0.194 174.498 174.900 -0.347 0.000 1.311 86 G CA -0.215 44.494 45.100 -0.651 0.000 0.915 86 G HN 0.371 nan 8.290 nan 0.000 0.528 87 W N 0.382 121.774 121.300 0.153 0.000 2.678 87 W HA 0.168 4.828 4.660 -0.000 0.000 0.256 87 W C 2.277 178.861 176.519 0.108 0.000 1.280 87 W CA 0.610 58.080 57.345 0.208 0.000 1.345 87 W CB 0.123 29.703 29.460 0.200 0.000 1.118 87 W HN 0.450 nan 8.180 nan 0.000 0.629 88 N N -0.522 118.331 118.700 0.254 0.000 2.273 88 N HA 0.064 4.803 4.740 -0.001 0.000 0.192 88 N C 0.179 175.748 175.510 0.099 0.000 1.132 88 N CA 0.436 53.586 53.050 0.168 0.000 0.887 88 N CB 0.770 39.341 38.487 0.140 0.000 1.048 88 N HN -0.080 nan 8.380 nan 0.000 0.490 89 I N 2.265 122.870 120.570 0.058 0.000 2.331 89 I HA 0.122 4.292 4.170 -0.001 0.000 0.292 89 I C 0.861 176.998 176.117 0.034 0.000 0.998 89 I CA -0.781 60.537 61.300 0.030 0.000 1.267 89 I CB 1.209 39.210 38.000 0.002 0.000 1.386 89 I HN -0.100 nan 8.210 nan 0.000 0.476 90 K N 4.534 124.954 120.400 0.033 0.000 2.484 90 K HA 0.189 4.509 4.320 -0.001 0.000 0.280 90 K C 0.429 177.038 176.600 0.015 0.000 1.013 90 K CA 0.058 56.367 56.287 0.037 0.000 1.029 90 K CB 0.611 33.116 32.500 0.008 0.000 0.902 90 K HN 0.854 nan 8.250 nan 0.000 0.481 91 G N 1.731 110.575 108.800 0.074 0.000 2.510 91 G HA2 0.556 4.516 3.960 -0.001 0.000 0.280 91 G HA3 0.556 4.516 3.960 -0.001 0.000 0.280 91 G C -1.074 173.779 174.900 -0.078 0.000 1.386 91 G CA -0.383 44.766 45.100 0.082 0.000 1.047 91 G HN 0.718 nan 8.290 nan 0.000 0.527 92 A N -0.793 121.926 122.820 -0.168 0.000 3.007 92 A HA 0.606 4.925 4.320 -0.001 0.000 0.314 92 A C -0.192 177.154 177.584 -0.397 0.000 1.153 92 A CA -0.103 51.647 52.037 -0.478 0.000 0.780 92 A CB -0.100 18.348 19.000 -0.919 0.000 1.258 92 A HN 1.052 nan 8.150 nan 0.000 0.460 93 H N -2.018 116.905 119.070 -0.244 0.000 3.899 93 H HA 0.602 5.158 4.556 -0.001 0.000 0.260 93 H C 0.461 175.732 175.328 -0.095 0.000 1.122 93 H CA 0.635 56.579 56.048 -0.172 0.000 1.165 93 H CB 0.721 30.435 29.762 -0.081 0.000 1.503 93 H HN 0.642 nan 8.280 nan 0.000 0.671 94 A N 1.056 123.614 122.820 -0.438 0.000 2.676 94 A HA 0.670 4.990 4.320 -0.001 0.000 0.258 94 A C 0.849 178.422 177.584 -0.019 0.000 0.898 94 A CA 0.048 51.993 52.037 -0.153 0.000 1.087 94 A CB -0.476 18.419 19.000 -0.175 0.000 1.214 94 A HN 1.073 nan 8.150 nan 0.000 0.474 95 G N 0.857 109.629 108.800 -0.048 0.000 2.787 95 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.685 95 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.685 95 G C -1.176 173.715 174.900 -0.015 0.000 1.437 95 G CA -0.211 44.892 45.100 0.006 0.000 0.872 95 G HN 0.286 nan 8.290 nan 0.000 0.566 96 P HA -0.110 nan 4.420 nan 0.000 0.219 96 P C 1.627 178.895 177.300 -0.053 0.000 1.146 96 P CA 2.144 65.216 63.100 -0.048 0.000 0.808 96 P CB -0.041 31.635 31.700 -0.040 0.000 0.779 97 T N -1.641 112.900 114.554 -0.022 0.000 2.812 97 T HA -0.086 4.263 4.350 -0.001 0.000 0.264 97 T C 1.210 175.713 174.700 -0.328 0.000 1.042 97 T CA 1.373 63.375 62.100 -0.162 0.000 1.140 97 T CB -0.582 68.213 68.868 -0.122 0.000 0.870 97 T HN 0.234 nan 8.240 nan 0.000 0.445 98 W N 1.246 122.478 121.300 -0.114 0.000 3.013 98 W HA 0.345 5.004 4.660 -0.001 0.000 0.280 98 W C 1.977 178.418 176.519 -0.130 0.000 1.249 98 W CA -0.743 56.528 57.345 -0.124 0.000 1.577 98 W CB -0.341 29.045 29.460 -0.124 0.000 1.057 98 W HN 0.091 nan 8.180 nan 0.000 0.613 99 N N 1.507 120.199 118.700 -0.013 0.000 2.104 99 N HA -0.139 4.601 4.740 -0.001 0.000 0.190 99 N C -0.754 174.763 175.510 0.011 0.000 1.024 99 N CA 1.664 54.644 53.050 -0.118 0.000 0.853 99 N CB -1.968 36.401 38.487 -0.198 0.000 1.008 99 N HN 0.151 nan 8.380 nan 0.000 0.424 100 P HA 0.027 nan 4.420 nan 0.000 0.241 100 P C 1.120 178.462 177.300 0.070 0.000 1.191 100 P CA 0.862 63.976 63.100 0.024 0.000 0.771 100 P CB -0.016 31.675 31.700 -0.014 0.000 0.929 101 I N -4.276 116.357 120.570 0.105 0.000 4.327 101 I HA 0.269 4.439 4.170 -0.001 0.000 0.331 101 I C 0.409 176.718 176.117 0.320 0.000 1.348 101 I CA -0.361 61.043 61.300 0.174 0.000 1.152 101 I CB 0.355 38.424 38.000 0.115 0.000 1.151 101 I HN -0.160 nan 8.210 nan 0.000 0.410 102 S N 0.650 116.563 115.700 0.355 0.000 2.638 102 S HA 0.726 5.195 4.470 -0.001 0.000 0.302 102 S C -0.886 173.958 174.600 0.407 0.000 1.096 102 S CA -0.634 57.838 58.200 0.455 0.000 0.953 102 S CB 2.629 66.169 63.200 0.566 0.000 1.107 102 S HN 0.120 nan 8.310 nan 0.000 0.503 103 I N 1.064 121.842 120.570 0.347 0.000 2.437 103 I HA 0.661 4.830 4.170 -0.001 0.000 0.298 103 I C 0.463 176.607 176.117 0.045 0.000 0.984 103 I CA -0.104 61.336 61.300 0.234 0.000 1.214 103 I CB 1.399 39.563 38.000 0.273 0.000 1.365 103 I HN 0.968 nan 8.210 nan 0.000 0.469 104 G N 7.759 116.362 108.800 -0.328 0.000 2.417 104 G HA2 0.644 4.603 3.960 -0.001 0.000 0.320 104 G HA3 0.644 4.603 3.960 -0.001 0.000 0.320 104 G C -0.973 173.826 174.900 -0.169 0.000 1.204 104 G CA -0.471 44.214 45.100 -0.692 0.000 0.923 104 G HN 0.701 nan 8.290 nan 0.000 0.466 105 I N -0.134 120.418 120.570 -0.030 0.000 2.466 105 I HA 0.766 4.935 4.170 -0.001 0.000 0.289 105 I C -0.585 175.524 176.117 -0.013 0.000 1.026 105 I CA -0.826 60.480 61.300 0.010 0.000 1.078 105 I CB 2.441 40.454 38.000 0.022 0.000 1.249 105 I HN 0.344 nan 8.210 nan 0.000 0.429 106 S N 5.355 120.936 115.700 -0.198 0.000 2.482 106 S HA 0.699 5.169 4.470 -0.001 0.000 0.303 106 S C -0.992 173.521 174.600 -0.146 0.000 1.091 106 S CA -0.418 57.635 58.200 -0.246 0.000 1.057 106 S CB 0.898 63.468 63.200 -1.050 0.000 1.031 106 S HN 0.447 nan 8.310 nan 0.000 0.485 107 F N 3.652 123.557 119.950 -0.074 0.000 2.411 107 F HA 0.440 4.966 4.527 -0.001 0.000 0.350 107 F C 0.761 176.647 175.800 0.145 0.000 1.114 107 F CA -0.606 57.396 58.000 0.003 0.000 1.135 107 F CB 0.955 39.869 39.000 -0.144 0.000 1.120 107 F HN 0.404 nan 8.300 nan 0.000 0.495 108 M N 3.492 123.216 119.600 0.207 0.000 2.251 108 M HA 0.454 4.934 4.480 -0.001 0.000 0.346 108 M C 0.546 176.987 176.300 0.234 0.000 1.499 108 M CA 0.471 55.843 55.300 0.120 0.000 1.128 108 M CB -0.109 32.465 32.600 -0.045 0.000 1.809 108 M HN 0.847 nan 8.290 nan 0.000 0.464 109 G N 2.625 111.480 108.800 0.091 0.000 2.354 109 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.582 109 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.582 109 G C -1.918 172.799 174.900 -0.306 0.000 1.316 109 G CA -1.057 43.989 45.100 -0.089 0.000 0.995 109 G HN 0.663 nan 8.290 nan 0.000 0.573 110 N N -0.603 117.833 118.700 -0.441 0.000 2.417 110 N HA 0.599 5.339 4.740 -0.001 0.000 0.274 110 N C -0.711 174.569 175.510 -0.384 0.000 0.987 110 N CA -0.772 52.069 53.050 -0.349 0.000 0.912 110 N CB 0.801 39.158 38.487 -0.216 0.000 1.177 110 N HN 0.474 nan 8.380 nan 0.000 0.490 111 Y N 3.548 124.077 120.300 0.381 0.000 2.833 111 Y HA 0.266 4.815 4.550 -0.000 0.000 0.339 111 Y C 1.337 177.268 175.900 0.051 0.000 1.032 111 Y CA -0.449 57.728 58.100 0.128 0.000 1.450 111 Y CB 0.223 38.700 38.460 0.028 0.000 1.296 111 Y HN 0.453 nan 8.280 nan 0.000 0.535 112 M N 0.108 119.781 119.600 0.121 0.000 2.191 112 M HA -0.011 4.469 4.480 -0.001 0.000 0.262 112 M C 0.711 177.031 176.300 0.033 0.000 1.083 112 M CA 1.405 56.746 55.300 0.069 0.000 1.154 112 M CB -0.300 32.338 32.600 0.064 0.000 1.344 112 M HN 0.317 nan 8.290 nan 0.000 0.431 113 N N 0.454 119.161 118.700 0.011 0.000 2.328 113 N HA 0.213 4.953 4.740 -0.001 0.000 0.247 113 N C -0.478 175.023 175.510 -0.015 0.000 1.165 113 N CA 0.075 53.124 53.050 -0.002 0.000 0.873 113 N CB 1.267 39.749 38.487 -0.009 0.000 1.125 113 N HN 0.242 nan 8.380 nan 0.000 0.513 114 R N -0.285 120.210 120.500 -0.007 0.000 2.740 114 R HA 0.593 4.933 4.340 -0.001 0.000 0.273 114 R C -1.158 175.214 176.300 0.120 0.000 0.998 114 R CA -0.686 55.405 56.100 -0.016 0.000 0.900 114 R CB 2.462 32.663 30.300 -0.166 0.000 1.223 114 R HN -0.188 nan 8.270 nan 0.000 0.466 115 V N 2.534 122.516 119.914 0.113 0.000 2.628 115 V HA 0.437 4.557 4.120 -0.001 0.000 0.306 115 V C -2.290 173.907 176.094 0.172 0.000 1.045 115 V CA -2.094 60.283 62.300 0.129 0.000 0.905 115 V CB 1.960 33.804 31.823 0.035 0.000 0.997 115 V HN 0.664 nan 8.190 nan 0.000 0.436 116 P HA 0.352 nan 4.420 nan 0.000 0.275 116 P C -2.660 174.684 177.300 0.073 0.000 1.227 116 P CA -1.296 61.840 63.100 0.060 0.000 0.781 116 P CB 0.072 31.634 31.700 -0.229 0.000 0.906 117 P HA 0.087 nan 4.420 nan 0.000 0.270 117 P C -1.904 175.446 177.300 0.082 0.000 1.223 117 P CA -1.043 62.105 63.100 0.079 0.000 0.785 117 P CB -0.417 31.332 31.700 0.082 0.000 0.923 118 P HA -0.140 nan 4.420 nan 0.000 0.218 118 P C 1.265 178.606 177.300 0.069 0.000 1.149 118 P CA 1.395 64.535 63.100 0.066 0.000 0.817 118 P CB -0.118 31.610 31.700 0.046 0.000 0.785 119 R N -0.419 120.118 120.500 0.061 0.000 2.152 119 R HA 0.011 4.351 4.340 -0.001 0.000 0.232 119 R C 1.950 178.288 176.300 0.064 0.000 1.117 119 R CA 1.552 57.683 56.100 0.051 0.000 0.981 119 R CB -1.271 29.056 30.300 0.045 0.000 0.870 119 R HN 0.059 nan 8.270 nan 0.000 0.451 120 A N 1.782 124.664 122.820 0.102 0.000 1.878 120 A HA 0.097 4.417 4.320 -0.001 0.000 0.213 120 A C 2.240 179.944 177.584 0.201 0.000 1.192 120 A CA 0.615 52.731 52.037 0.132 0.000 0.619 120 A CB -0.320 18.801 19.000 0.201 0.000 0.837 120 A HN 0.249 nan 8.150 nan 0.000 0.446 121 L N -1.016 120.359 121.223 0.253 0.000 2.083 121 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 121 L C 2.752 179.712 176.870 0.151 0.000 1.083 121 L CA 1.569 56.603 54.840 0.323 0.000 0.752 121 L CB -0.409 41.812 42.059 0.269 0.000 0.899 121 L HN 0.400 nan 8.230 nan 0.000 0.433 122 R N 0.203 120.748 120.500 0.075 0.000 2.075 122 R HA -0.140 4.199 4.340 -0.001 0.000 0.232 122 R C 2.376 178.660 176.300 -0.026 0.000 1.126 122 R CA 1.352 57.454 56.100 0.003 0.000 0.963 122 R CB -0.234 30.070 30.300 0.008 0.000 0.858 122 R HN 0.337 nan 8.270 nan 0.000 0.435 123 A N 0.312 123.124 122.820 -0.012 0.000 1.972 123 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 123 A C 2.233 179.764 177.584 -0.089 0.000 1.169 123 A CA 1.624 53.630 52.037 -0.052 0.000 0.635 123 A CB -0.599 18.369 19.000 -0.053 0.000 0.810 123 A HN 0.515 nan 8.150 nan 0.000 0.446 124 A N -0.555 122.227 122.820 -0.062 0.000 1.854 124 A HA -0.147 4.172 4.320 -0.001 0.000 0.214 124 A C 2.121 179.630 177.584 -0.125 0.000 1.192 124 A CA 1.430 53.428 52.037 -0.066 0.000 0.611 124 A CB -0.572 18.527 19.000 0.164 0.000 0.832 124 A HN 0.611 nan 8.150 nan 0.000 0.442 125 Q N -0.460 119.210 119.800 -0.216 0.000 2.124 125 Q HA -0.221 4.119 4.340 -0.001 0.000 0.202 125 Q C 1.959 177.849 176.000 -0.183 0.000 0.977 125 Q CA 1.574 57.182 55.803 -0.325 0.000 0.850 125 Q CB -0.366 28.105 28.738 -0.444 0.000 0.901 125 Q HN 0.818 nan 8.270 nan 0.000 0.429 126 N N 0.941 119.560 118.700 -0.135 0.000 2.309 126 N HA -0.176 4.564 4.740 -0.001 0.000 0.182 126 N C 1.601 177.052 175.510 -0.098 0.000 1.018 126 N CA 0.560 53.551 53.050 -0.098 0.000 0.876 126 N CB -0.081 38.360 38.487 -0.076 0.000 0.972 126 N HN 0.186 nan 8.380 nan 0.000 0.434 127 L N 0.076 121.227 121.223 -0.121 0.000 2.109 127 L HA 0.140 4.480 4.340 -0.001 0.000 0.207 127 L C 1.820 178.648 176.870 -0.071 0.000 1.086 127 L CA 1.353 56.116 54.840 -0.129 0.000 0.760 127 L CB -0.444 41.472 42.059 -0.239 0.000 0.910 127 L HN 0.262 nan 8.230 nan 0.000 0.437 128 L N -0.508 120.637 121.223 -0.131 0.000 2.141 128 L HA -0.085 4.254 4.340 -0.001 0.000 0.209 128 L C 2.684 179.415 176.870 -0.233 0.000 1.094 128 L CA 0.906 55.610 54.840 -0.227 0.000 0.763 128 L CB -0.999 40.844 42.059 -0.360 0.000 0.908 128 L HN 0.358 nan 8.230 nan 0.000 0.437 129 A N -0.210 122.531 122.820 -0.132 0.000 1.877 129 A HA -0.285 4.035 4.320 -0.001 0.000 0.216 129 A C 2.525 180.032 177.584 -0.129 0.000 1.186 129 A CA 1.766 53.750 52.037 -0.087 0.000 0.620 129 A CB -1.291 17.674 19.000 -0.058 0.000 0.822 129 A HN 0.630 nan 8.150 nan 0.000 0.443 130 c N -0.117 118.407 118.600 -0.126 0.000 2.419 130 c HA 0.083 4.653 4.570 -0.001 0.000 0.281 130 c C 2.753 176.633 174.090 -0.349 0.000 1.336 130 c CA 0.910 57.148 56.329 -0.152 0.000 1.770 130 c CB -1.736 40.740 42.510 -0.057 0.000 1.929 130 c HN 0.566 nan 8.230 nan 0.000 0.509 131 G N 0.909 109.443 108.800 -0.444 0.000 2.433 131 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.216 131 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.216 131 G C 1.702 176.232 174.900 -0.617 0.000 1.186 131 G CA 1.551 46.076 45.100 -0.958 0.000 0.779 131 G HN 0.478 nan 8.290 nan 0.000 0.543 132 V N 1.893 121.605 119.914 -0.338 0.000 2.220 132 V HA -0.174 3.945 4.120 -0.001 0.000 0.246 132 V C 3.383 179.364 176.094 -0.188 0.000 1.049 132 V CA 2.267 64.458 62.300 -0.182 0.000 1.003 132 V CB -1.297 30.503 31.823 -0.038 0.000 0.634 132 V HN 0.510 nan 8.190 nan 0.000 0.444 133 A N -0.349 122.372 122.820 -0.165 0.000 1.929 133 A HA -0.306 4.014 4.320 -0.001 0.000 0.221 133 A C 2.245 179.727 177.584 -0.171 0.000 1.211 133 A CA 2.569 54.523 52.037 -0.138 0.000 0.657 133 A CB -0.850 18.078 19.000 -0.120 0.000 0.827 133 A HN 0.525 nan 8.150 nan 0.000 0.462 134 L N -2.062 118.996 121.223 -0.273 0.000 2.275 134 L HA -0.009 4.331 4.340 -0.001 0.000 0.215 134 L C 1.935 178.666 176.870 -0.232 0.000 1.119 134 L CA 0.928 55.595 54.840 -0.288 0.000 0.790 134 L CB -0.371 41.390 42.059 -0.497 0.000 0.919 134 L HN 0.748 nan 8.230 nan 0.000 0.443 135 G N -1.527 107.136 108.800 -0.229 0.000 2.157 135 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.239 135 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.239 135 G C 0.867 175.677 174.900 -0.149 0.000 0.982 135 G CA 0.382 45.395 45.100 -0.145 0.000 0.650 135 G HN 0.435 nan 8.290 nan 0.000 0.527 136 A N -0.772 121.884 122.820 -0.274 0.000 2.123 136 A HA 0.680 5.000 4.320 -0.001 0.000 0.214 136 A C 1.026 178.549 177.584 -0.101 0.000 1.152 136 A CA 1.036 52.954 52.037 -0.198 0.000 0.728 136 A CB 0.156 18.906 19.000 -0.417 0.000 0.814 136 A HN 0.718 nan 8.150 nan 0.000 0.464 137 L N -0.229 120.894 121.223 -0.166 0.000 2.381 137 L HA 0.398 4.738 4.340 -0.001 0.000 0.268 137 L C -0.256 176.616 176.870 0.005 0.000 0.997 137 L CA -0.927 53.875 54.840 -0.063 0.000 0.818 137 L CB 2.046 44.000 42.059 -0.176 0.000 1.310 137 L HN 0.150 nan 8.230 nan 0.000 0.416 138 R N 0.632 121.179 120.500 0.079 0.000 2.442 138 R HA 0.046 4.385 4.340 -0.001 0.000 0.291 138 R C 1.304 177.697 176.300 0.154 0.000 1.069 138 R CA 0.173 56.323 56.100 0.085 0.000 1.022 138 R CB 0.982 31.323 30.300 0.067 0.000 0.976 138 R HN 0.824 nan 8.270 nan 0.000 0.443 139 S N 2.161 117.920 115.700 0.098 0.000 2.441 139 S HA -0.195 4.275 4.470 -0.001 0.000 0.242 139 S C 0.903 175.565 174.600 0.104 0.000 1.018 139 S CA 1.371 59.637 58.200 0.111 0.000 0.988 139 S CB -0.287 62.944 63.200 0.053 0.000 0.778 139 S HN 0.777 nan 8.310 nan 0.000 0.498 140 N N 0.955 119.699 118.700 0.072 0.000 3.025 140 N HA 0.132 4.872 4.740 -0.001 0.000 0.315 140 N C -0.563 174.968 175.510 0.035 0.000 1.511 140 N CA -0.790 52.277 53.050 0.028 0.000 1.097 140 N CB -0.361 38.128 38.487 0.003 0.000 1.395 140 N HN 0.626 nan 8.380 nan 0.000 0.511 141 Y N -0.570 119.775 120.300 0.075 0.000 2.309 141 Y HA 0.507 5.057 4.550 -0.001 0.000 0.327 141 Y C -0.142 175.834 175.900 0.127 0.000 1.172 141 Y CA -1.056 57.057 58.100 0.022 0.000 1.280 141 Y CB 0.672 39.110 38.460 -0.036 0.000 1.234 141 Y HN 0.033 nan 8.280 nan 0.000 0.512 142 E N 2.610 122.939 120.200 0.216 0.000 2.171 142 E HA 0.517 4.867 4.350 -0.001 0.000 0.271 142 E C -1.350 175.500 176.600 0.417 0.000 0.916 142 E CA -1.081 55.462 56.400 0.239 0.000 0.774 142 E CB 2.298 32.059 29.700 0.100 0.000 1.128 142 E HN 0.563 nan 8.360 nan 0.000 0.403 143 V N 4.418 124.608 119.914 0.460 0.000 2.394 143 V HA 0.271 4.391 4.120 -0.001 0.000 0.282 143 V C 0.020 176.392 176.094 0.463 0.000 1.031 143 V CA -0.545 62.062 62.300 0.511 0.000 0.881 143 V CB 1.107 33.313 31.823 0.637 0.000 0.982 143 V HN 0.520 nan 8.190 nan 0.000 0.451 144 K N 2.722 123.349 120.400 0.378 0.000 2.267 144 K HA 0.612 4.932 4.320 -0.001 0.000 0.246 144 K C 0.189 176.949 176.600 0.267 0.000 0.954 144 K CA -0.436 56.023 56.287 0.287 0.000 0.824 144 K CB 2.466 34.994 32.500 0.047 0.000 1.167 144 K HN 0.805 nan 8.250 nan 0.000 0.431 145 G N -0.332 108.667 108.800 0.332 0.000 2.476 145 G HA2 0.077 4.037 3.960 -0.001 0.000 0.286 145 G HA3 0.077 4.037 3.960 -0.001 0.000 0.286 145 G C 0.712 175.649 174.900 0.061 0.000 1.177 145 G CA -0.148 45.074 45.100 0.204 0.000 0.870 145 G HN 0.843 nan 8.290 nan 0.000 0.528 146 H N 0.525 119.541 119.070 -0.090 0.000 2.353 146 H HA -0.140 4.416 4.556 -0.000 0.000 0.298 146 H C 2.674 177.887 175.328 -0.192 0.000 1.103 146 H CA 1.448 57.430 56.048 -0.111 0.000 1.293 146 H CB 0.280 30.017 29.762 -0.043 0.000 1.372 146 H HN 0.539 nan 8.280 nan 0.000 0.501 147 R N 0.270 120.654 120.500 -0.193 0.000 2.103 147 R HA -0.147 4.193 4.340 -0.001 0.000 0.242 147 R C 1.700 177.885 176.300 -0.192 0.000 1.142 147 R CA 1.642 57.561 56.100 -0.303 0.000 0.960 147 R CB -0.161 29.801 30.300 -0.563 0.000 0.858 147 R HN 0.498 nan 8.270 nan 0.000 0.439 148 D N -0.011 120.308 120.400 -0.135 0.000 2.263 148 D HA -0.108 4.531 4.640 -0.001 0.000 0.208 148 D C 1.740 177.931 176.300 -0.181 0.000 0.971 148 D CA 1.281 55.233 54.000 -0.080 0.000 0.867 148 D CB 0.072 40.879 40.800 0.011 0.000 0.929 148 D HN 0.331 nan 8.370 nan 0.000 0.492 149 V N -3.691 116.040 119.914 -0.305 0.000 3.605 149 V HA 0.291 4.410 4.120 -0.001 0.000 0.284 149 V C 0.271 176.243 176.094 -0.202 0.000 1.386 149 V CA -0.109 61.887 62.300 -0.507 0.000 1.053 149 V CB 0.217 31.209 31.823 -1.385 0.000 0.857 149 V HN -0.101 nan 8.190 nan 0.000 0.436 150 Q N 1.088 120.825 119.800 -0.106 0.000 2.435 150 Q HA 0.404 4.744 4.340 -0.001 0.000 0.282 150 Q C -3.039 172.891 176.000 -0.117 0.000 1.020 150 Q CA -1.777 53.992 55.803 -0.057 0.000 0.820 150 Q CB 3.068 31.805 28.738 -0.001 0.000 1.436 150 Q HN 0.100 nan 8.270 nan 0.000 0.395 151 P HA 0.012 nan 4.420 nan 0.000 0.263 151 P C -0.785 176.435 177.300 -0.134 0.000 1.601 151 P CA 0.424 63.469 63.100 -0.092 0.000 1.161 151 P CB 0.199 31.871 31.700 -0.046 0.000 1.730 152 T N 2.182 116.612 114.554 -0.208 0.000 2.868 152 T HA 0.258 4.608 4.350 -0.001 0.000 0.306 152 T C 0.526 175.094 174.700 -0.221 0.000 1.224 152 T CA -0.537 61.421 62.100 -0.237 0.000 1.012 152 T CB 1.223 69.823 68.868 -0.447 0.000 1.221 152 T HN -0.091 nan 8.240 nan 0.000 0.499 153 L N 3.046 124.184 121.223 -0.142 0.000 2.240 153 L HA 0.288 4.628 4.340 -0.001 0.000 0.211 153 L C 1.658 178.422 176.870 -0.177 0.000 1.106 153 L CA 1.304 56.070 54.840 -0.123 0.000 0.793 153 L CB -0.557 41.481 42.059 -0.035 0.000 0.927 153 L HN 0.829 nan 8.230 nan 0.000 0.446 154 S N 0.344 115.959 115.700 -0.140 0.000 2.569 154 S HA 0.065 4.535 4.470 -0.001 0.000 0.274 154 S C -1.889 172.534 174.600 -0.294 0.000 1.353 154 S CA -0.660 57.383 58.200 -0.262 0.000 1.023 154 S CB 0.405 63.701 63.200 0.161 0.000 0.876 154 S HN 0.083 nan 8.310 nan 0.000 0.540 155 P HA 0.300 nan 4.420 nan 0.000 0.253 155 P C 0.409 177.228 177.300 -0.802 0.000 1.508 155 P CA 0.563 63.330 63.100 -0.555 0.000 0.883 155 P CB -0.527 31.026 31.700 -0.245 0.000 1.519 156 G N 0.497 108.906 108.800 -0.651 0.000 2.895 156 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.686 156 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.686 156 G C 0.084 174.927 174.900 -0.095 0.000 1.108 156 G CA -0.532 44.416 45.100 -0.253 0.000 0.761 156 G HN -0.005 nan 8.290 nan 0.000 0.611 157 D N 1.126 121.510 120.400 -0.028 0.000 2.242 157 D HA -0.167 4.473 4.640 -0.001 0.000 0.193 157 D C 2.537 178.842 176.300 0.008 0.000 1.005 157 D CA 1.879 55.888 54.000 0.015 0.000 0.856 157 D CB -0.119 40.689 40.800 0.013 0.000 1.001 157 D HN 0.574 nan 8.370 nan 0.000 0.452 158 R N -0.339 120.160 120.500 -0.000 0.000 2.134 158 R HA -0.165 4.175 4.340 -0.001 0.000 0.248 158 R C 2.204 178.447 176.300 -0.094 0.000 1.143 158 R CA 0.928 57.013 56.100 -0.025 0.000 0.957 158 R CB -0.842 29.470 30.300 0.020 0.000 0.867 158 R HN 0.187 nan 8.270 nan 0.000 0.441 159 L N -0.848 120.304 121.223 -0.119 0.000 2.109 159 L HA -0.105 4.234 4.340 -0.001 0.000 0.207 159 L C 1.859 178.535 176.870 -0.325 0.000 1.086 159 L CA 1.620 56.273 54.840 -0.311 0.000 0.760 159 L CB -0.768 41.004 42.059 -0.478 0.000 0.910 159 L HN 0.230 nan 8.230 nan 0.000 0.437 160 Y N 0.833 120.922 120.300 -0.352 0.000 2.181 160 Y HA -0.266 4.284 4.550 -0.001 0.000 0.288 160 Y C 2.556 178.229 175.900 -0.379 0.000 1.146 160 Y CA 2.052 59.934 58.100 -0.364 0.000 1.164 160 Y CB -0.395 37.913 38.460 -0.253 0.000 0.982 160 Y HN 0.465 nan 8.280 nan 0.000 0.515 161 E N -0.033 119.976 120.200 -0.317 0.000 2.086 161 E HA -0.252 4.098 4.350 -0.001 0.000 0.200 161 E C 2.111 178.472 176.600 -0.398 0.000 1.012 161 E CA 2.257 58.451 56.400 -0.344 0.000 0.812 161 E CB -0.367 29.224 29.700 -0.180 0.000 0.743 161 E HN 0.619 nan 8.360 nan 0.000 0.453 162 I N 1.087 121.426 120.570 -0.385 0.000 2.333 162 I HA -0.198 3.972 4.170 -0.001 0.000 0.246 162 I C 2.486 178.219 176.117 -0.640 0.000 1.106 162 I CA 0.728 61.802 61.300 -0.377 0.000 1.411 162 I CB -0.416 37.415 38.000 -0.282 0.000 1.082 162 I HN 0.258 nan 8.210 nan 0.000 0.420 163 I N -0.751 119.243 120.570 -0.961 0.000 2.423 163 I HA -0.286 3.884 4.170 -0.001 0.000 0.254 163 I C 2.130 177.594 176.117 -1.088 0.000 1.151 163 I CA 1.474 61.903 61.300 -1.451 0.000 1.421 163 I CB -0.772 36.502 38.000 -1.211 0.000 1.079 163 I HN 0.309 nan 8.210 nan 0.000 0.431 164 Q N 1.063 120.233 119.800 -1.050 0.000 2.291 164 Q HA -0.102 4.237 4.340 -0.001 0.000 0.205 164 Q C 2.073 177.905 176.000 -0.280 0.000 0.970 164 Q CA 1.866 57.099 55.803 -0.950 0.000 0.876 164 Q CB -0.165 28.132 28.738 -0.735 0.000 0.935 164 Q HN 0.586 nan 8.270 nan 0.000 0.455 165 T N -0.182 114.234 114.554 -0.230 0.000 2.951 165 T HA -0.095 4.255 4.350 -0.001 0.000 0.268 165 T C -0.046 174.801 174.700 0.245 0.000 1.073 165 T CA 0.271 62.383 62.100 0.020 0.000 1.134 165 T CB -0.057 68.841 68.868 0.050 0.000 0.884 165 T HN 0.247 nan 8.240 nan 0.000 0.479 166 W N 3.074 124.371 121.300 -0.006 0.000 2.264 166 W HA 0.189 4.849 4.660 -0.000 0.000 0.331 166 W C 1.772 178.361 176.519 0.116 0.000 1.364 166 W CA -1.201 56.193 57.345 0.081 0.000 1.253 166 W CB -0.424 29.115 29.460 0.132 0.000 1.215 166 W HN 0.221 nan 8.180 nan 0.000 0.561 167 S N 1.006 116.863 115.700 0.262 0.000 2.442 167 S HA -0.220 4.250 4.470 -0.001 0.000 0.236 167 S C 1.179 175.776 174.600 -0.005 0.000 1.007 167 S CA 1.318 59.562 58.200 0.074 0.000 0.965 167 S CB -0.448 62.718 63.200 -0.055 0.000 0.773 167 S HN 0.607 nan 8.310 nan 0.000 0.504 168 H N -0.878 118.280 119.070 0.147 0.000 2.551 168 H HA 0.231 4.786 4.556 -0.001 0.000 0.271 168 H C -0.247 175.211 175.328 0.217 0.000 0.984 168 H CA -0.172 55.918 56.048 0.070 0.000 1.164 168 H CB -0.052 29.663 29.762 -0.079 0.000 1.437 168 H HN 0.516 nan 8.280 nan 0.000 0.550 169 Y N 2.472 122.925 120.300 0.255 0.000 2.425 169 Y HA 0.179 4.729 4.550 -0.001 0.000 0.331 169 Y C 0.125 176.101 175.900 0.127 0.000 1.157 169 Y CA -0.324 57.891 58.100 0.192 0.000 1.372 169 Y CB 0.332 38.861 38.460 0.116 0.000 1.253 169 Y HN -0.088 nan 8.280 nan 0.000 0.536 170 R N 3.200 123.355 120.500 -0.575 0.000 2.919 170 R HA 0.797 5.136 4.340 -0.001 0.000 0.260 170 R C -0.779 175.081 176.300 -0.733 0.000 1.067 170 R CA -0.767 55.058 56.100 -0.458 0.000 1.003 170 R CB 1.591 31.834 30.300 -0.095 0.000 1.192 170 R HN 0.793 nan 8.270 nan 0.000 0.488 171 A N 0.000 122.626 122.820 -0.323 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 171 A CA 0.000 51.928 52.037 -0.182 0.000 0.836 171 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486