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 3c79_1_D DATA FIRST_RESID -3 DATA SEQUENCE DDKLHSQANL MRLKSDLFNR SPMYPGPTKD DPLTVTLGFT LQDIVKADSS DATA SEQUENCE TNEVDLVYYE QQRWKLNSLM WDPNEYGNIT DFRTSAADIW TPDITAYSST DATA SEQUENCE RPVQVLSPQI AVVTHDGSVM FIPAQRLSFM cDPTGVDSEE GATcAVKFGS DATA SEQUENCE WVYSGFEIDL KTDTDQVDLS SYYASSKYEI LSATQTRQVQ HYSCCPEPYI DATA SEQUENCE DVNLVVKFRE RR 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 -3 D HA 0.000 nan 4.640 nan 0.000 0.175 -3 D C 0.000 176.328 176.300 0.046 0.000 2.045 -3 D CA 0.000 54.014 54.000 0.024 0.000 0.868 -3 D CB 0.000 40.807 40.800 0.012 0.000 0.688 -2 D N 1.513 121.944 120.400 0.052 0.000 2.350 -2 D HA -0.046 4.796 4.640 0.336 0.000 0.216 -2 D C 1.591 177.949 176.300 0.097 0.000 0.968 -2 D CA 0.616 54.676 54.000 0.099 0.000 0.894 -2 D CB 0.128 40.976 40.800 0.080 0.000 0.909 -2 D HN 0.355 nan 8.370 nan 0.000 0.520 -1 K N 0.076 120.510 120.400 0.056 0.000 2.057 -1 K HA -0.050 4.472 4.320 0.336 0.000 0.206 -1 K C 2.046 178.664 176.600 0.029 0.000 1.050 -1 K CA 0.321 56.628 56.287 0.034 0.000 0.935 -1 K CB -0.107 32.406 32.500 0.022 0.000 0.715 -1 K HN 0.016 nan 8.250 nan 0.000 0.439 0 L N 0.490 121.739 121.223 0.042 0.000 2.017 0 L HA -0.212 4.330 4.340 0.336 0.000 0.208 0 L C 2.413 179.319 176.870 0.060 0.000 1.073 0 L CA 1.770 56.634 54.840 0.039 0.000 0.745 0 L CB -0.423 41.661 42.059 0.041 0.000 0.894 0 L HN 0.247 nan 8.230 nan 0.000 0.432 1 H N -0.827 118.237 119.070 -0.010 0.000 2.267 1 H HA -0.180 4.578 4.556 0.337 0.000 0.297 1 H C 2.458 177.781 175.328 -0.009 0.000 1.080 1 H CA 2.023 58.065 56.048 -0.010 0.000 1.278 1 H CB -0.352 29.405 29.762 -0.008 0.000 1.365 1 H HN 0.524 nan 8.280 nan 0.000 0.489 2 S N -0.288 115.342 115.700 -0.116 0.000 2.419 2 S HA -0.230 4.442 4.470 0.336 0.000 0.235 2 S C 2.077 176.602 174.600 -0.125 0.000 1.019 2 S CA 1.412 59.522 58.200 -0.150 0.000 0.982 2 S CB -0.308 62.861 63.200 -0.052 0.000 0.789 2 S HN 0.615 nan 8.310 nan 0.000 0.490 3 Q N 1.092 120.843 119.800 -0.081 0.000 2.046 3 Q HA 0.034 4.576 4.340 0.336 0.000 0.200 3 Q C 2.707 178.645 176.000 -0.102 0.000 0.975 3 Q CA 1.446 57.203 55.803 -0.076 0.000 0.836 3 Q CB -0.575 28.139 28.738 -0.041 0.000 0.896 3 Q HN 0.769 nan 8.270 nan 0.000 0.428 4 A N 1.566 124.329 122.820 -0.095 0.000 1.908 4 A HA -0.247 4.275 4.320 0.336 0.000 0.218 4 A C 1.776 179.280 177.584 -0.133 0.000 1.181 4 A CA 1.675 53.657 52.037 -0.091 0.000 0.627 4 A CB -0.606 18.373 19.000 -0.035 0.000 0.818 4 A HN 0.322 nan 8.150 nan 0.000 0.445 5 N N -0.194 118.382 118.700 -0.207 0.000 2.043 5 N HA -0.160 4.782 4.740 0.336 0.000 0.193 5 N C 1.619 177.033 175.510 -0.160 0.000 1.037 5 N CA 1.611 54.564 53.050 -0.161 0.000 0.851 5 N CB -0.646 37.702 38.487 -0.232 0.000 1.027 5 N HN 0.393 nan 8.380 nan 0.000 0.422 6 L N 0.965 122.057 121.223 -0.218 0.000 2.042 6 L HA -0.050 4.491 4.340 0.336 0.000 0.210 6 L C 2.128 178.779 176.870 -0.364 0.000 1.076 6 L CA 1.475 56.117 54.840 -0.330 0.000 0.749 6 L CB -0.518 41.387 42.059 -0.256 0.000 0.893 6 L HN 0.096 nan 8.230 nan 0.000 0.432 7 M N -0.943 118.515 119.600 -0.236 0.000 2.132 7 M HA -0.176 4.506 4.480 0.336 0.000 0.263 7 M C 2.437 178.606 176.300 -0.218 0.000 1.065 7 M CA 1.512 56.688 55.300 -0.207 0.000 1.122 7 M CB -1.110 31.417 32.600 -0.121 0.000 1.365 7 M HN 0.326 nan 8.290 nan 0.000 0.411 8 R N 0.305 120.707 120.500 -0.162 0.000 2.073 8 R HA -0.193 4.349 4.340 0.336 0.000 0.234 8 R C 2.218 178.411 176.300 -0.178 0.000 1.134 8 R CA 1.439 57.482 56.100 -0.096 0.000 0.952 8 R CB -0.454 29.851 30.300 0.008 0.000 0.850 8 R HN 0.262 nan 8.270 nan 0.000 0.433 9 L N 1.499 122.485 121.223 -0.395 0.000 1.989 9 L HA -0.180 4.362 4.340 0.336 0.000 0.211 9 L C 1.948 178.295 176.870 -0.871 0.000 1.071 9 L CA 1.987 56.265 54.840 -0.937 0.000 0.749 9 L CB -0.495 40.743 42.059 -1.369 0.000 0.890 9 L HN 0.098 nan 8.230 nan 0.000 0.431 10 K N -0.309 119.558 120.400 -0.889 0.000 2.034 10 K HA -0.240 4.282 4.320 0.336 0.000 0.214 10 K C 2.261 178.458 176.600 -0.670 0.000 1.051 10 K CA 2.302 58.030 56.287 -0.931 0.000 0.931 10 K CB -0.527 31.604 32.500 -0.615 0.000 0.715 10 K HN 0.668 nan 8.250 nan 0.000 0.446 11 S N 1.032 116.523 115.700 -0.347 0.000 2.383 11 S HA -0.161 4.511 4.470 0.336 0.000 0.227 11 S C 1.507 176.011 174.600 -0.159 0.000 1.026 11 S CA 1.492 59.589 58.200 -0.172 0.000 0.981 11 S CB -0.269 62.882 63.200 -0.082 0.000 0.818 11 S HN 0.155 nan 8.310 nan 0.000 0.472 12 D N 1.804 122.088 120.400 -0.193 0.000 2.149 12 D HA -0.020 4.821 4.640 0.336 0.000 0.198 12 D C 1.941 178.148 176.300 -0.155 0.000 0.990 12 D CA 1.023 54.952 54.000 -0.118 0.000 0.839 12 D CB -0.386 40.397 40.800 -0.029 0.000 0.948 12 D HN 0.409 nan 8.370 nan 0.000 0.460 13 L N -0.853 120.151 121.223 -0.364 0.000 2.044 13 L HA -0.068 4.474 4.340 0.336 0.000 0.205 13 L C 2.306 179.132 176.870 -0.074 0.000 1.075 13 L CA 0.959 55.601 54.840 -0.330 0.000 0.747 13 L CB -0.276 41.360 42.059 -0.704 0.000 0.903 13 L HN 0.021 nan 8.230 nan 0.000 0.435 14 F N -0.707 119.235 119.950 -0.012 0.000 2.374 14 F HA 0.020 4.749 4.527 0.336 0.000 0.291 14 F C 1.382 177.196 175.800 0.025 0.000 1.084 14 F CA -0.112 57.899 58.000 0.019 0.000 1.413 14 F CB 0.048 39.052 39.000 0.007 0.000 1.099 14 F HN 0.100 nan 8.300 nan 0.000 0.534 15 N N 1.157 119.958 118.700 0.168 0.000 2.346 15 N HA 0.192 5.134 4.740 0.336 0.000 0.225 15 N C -0.818 174.736 175.510 0.074 0.000 1.144 15 N CA 0.227 53.339 53.050 0.105 0.000 0.837 15 N CB 0.171 38.700 38.487 0.069 0.000 1.069 15 N HN 0.247 nan 8.380 nan 0.000 0.487 16 R N -0.857 119.694 120.500 0.084 0.000 2.633 16 R HA 0.190 4.732 4.340 0.336 0.000 0.255 16 R C -0.728 175.621 176.300 0.083 0.000 1.106 16 R CA -0.543 55.597 56.100 0.068 0.000 0.959 16 R CB 1.025 31.352 30.300 0.046 0.000 1.259 16 R HN -0.056 nan 8.270 nan 0.000 0.453 17 S N 2.996 118.743 115.700 0.079 0.000 2.657 17 S HA -0.046 4.626 4.470 0.336 0.000 0.318 17 S C -1.875 172.796 174.600 0.118 0.000 1.244 17 S CA 0.160 58.412 58.200 0.087 0.000 1.024 17 S CB -0.142 63.106 63.200 0.080 0.000 0.714 17 S HN 0.471 nan 8.310 nan 0.000 0.478 18 P HA 0.460 nan 4.420 nan 0.000 0.322 18 P C -1.189 176.191 177.300 0.133 0.000 1.106 18 P CA -1.128 62.056 63.100 0.141 0.000 0.940 18 P CB 0.730 32.500 31.700 0.116 0.000 1.349 19 M N 1.286 120.962 119.600 0.127 0.000 2.284 19 M HA 0.135 4.817 4.480 0.336 0.000 0.351 19 M C -0.560 175.851 176.300 0.185 0.000 1.443 19 M CA -0.051 55.346 55.300 0.162 0.000 1.031 19 M CB -0.465 32.209 32.600 0.124 0.000 1.893 19 M HN 0.291 nan 8.290 nan 0.000 0.456 20 Y N 8.596 128.943 120.300 0.077 0.000 2.442 20 Y HA 0.435 5.186 4.550 0.335 0.000 0.330 20 Y C -1.986 173.896 175.900 -0.029 0.000 1.129 20 Y CA -2.129 55.980 58.100 0.015 0.000 1.365 20 Y CB 0.300 38.759 38.460 -0.002 0.000 1.233 20 Y HN 0.708 nan 8.280 nan 0.000 0.529 21 P HA 0.221 nan 4.420 nan 0.000 0.253 21 P C 0.240 177.201 177.300 -0.565 0.000 1.281 21 P CA 1.094 63.975 63.100 -0.364 0.000 0.792 21 P CB -0.201 31.356 31.700 -0.239 0.000 1.193 22 G N 1.063 109.046 108.800 -1.362 0.000 2.655 22 G HA2 -0.090 4.072 3.960 0.336 0.000 0.680 22 G HA3 -0.090 4.072 3.960 0.336 0.000 0.680 22 G C -3.297 170.948 174.900 -1.093 0.000 1.302 22 G CA -0.786 43.540 45.100 -1.290 0.000 0.872 22 G HN 0.072 nan 8.290 nan 0.000 0.540 23 P HA 0.580 nan 4.420 nan 0.000 0.278 23 P C 0.039 177.184 177.300 -0.258 0.000 1.258 23 P CA 0.356 63.174 63.100 -0.469 0.000 0.811 23 P CB 1.626 33.031 31.700 -0.492 0.000 1.063 24 T N -3.336 111.141 114.554 -0.128 0.000 2.812 24 T HA 0.385 4.936 4.350 0.336 0.000 0.294 24 T C 1.016 175.714 174.700 -0.002 0.000 1.159 24 T CA -0.812 61.273 62.100 -0.026 0.000 1.008 24 T CB 1.445 70.290 68.868 -0.038 0.000 1.289 24 T HN 0.154 nan 8.240 nan 0.000 0.514 25 K N 0.074 120.491 120.400 0.028 0.000 2.113 25 K HA -0.128 4.393 4.320 0.336 0.000 0.208 25 K C 1.397 177.985 176.600 -0.020 0.000 1.047 25 K CA 1.981 58.277 56.287 0.015 0.000 0.928 25 K CB -0.116 32.375 32.500 -0.015 0.000 0.716 25 K HN 0.541 nan 8.250 nan 0.000 0.446 26 D N -0.017 120.369 120.400 -0.023 0.000 2.323 26 D HA -0.081 4.761 4.640 0.336 0.000 0.209 26 D C -0.010 176.279 176.300 -0.018 0.000 0.973 26 D CA 0.943 54.928 54.000 -0.026 0.000 0.874 26 D CB 0.211 40.997 40.800 -0.023 0.000 0.930 26 D HN 0.148 nan 8.370 nan 0.000 0.521 27 D N 0.226 120.613 120.400 -0.021 0.000 2.656 27 D HA 0.183 5.025 4.640 0.336 0.000 0.303 27 D C -2.681 173.601 176.300 -0.030 0.000 1.199 27 D CA -1.913 52.078 54.000 -0.014 0.000 0.797 27 D CB 1.199 41.995 40.800 -0.007 0.000 1.170 27 D HN -0.139 nan 8.370 nan 0.000 0.509 28 P HA 0.397 nan 4.420 nan 0.000 0.274 28 P C -1.007 176.276 177.300 -0.028 0.000 1.256 28 P CA -0.787 62.300 63.100 -0.022 0.000 0.795 28 P CB 0.951 32.664 31.700 0.021 0.000 1.038 29 L N -0.417 120.784 121.223 -0.037 0.000 2.472 29 L HA 0.519 5.061 4.340 0.336 0.000 0.260 29 L C -1.247 175.634 176.870 0.019 0.000 0.963 29 L CA -0.057 54.772 54.840 -0.018 0.000 0.829 29 L CB 1.904 43.907 42.059 -0.094 0.000 1.348 29 L HN 0.238 nan 8.230 nan 0.000 0.408 30 T N 3.768 118.360 114.554 0.063 0.000 2.770 30 T HA 0.639 5.190 4.350 0.336 0.000 0.283 30 T C -0.596 174.190 174.700 0.143 0.000 0.988 30 T CA -0.407 61.742 62.100 0.082 0.000 0.957 30 T CB 1.322 70.231 68.868 0.067 0.000 0.930 30 T HN 0.385 nan 8.240 nan 0.000 0.443 31 V N 3.815 123.816 119.914 0.144 0.000 2.427 31 V HA 0.389 4.711 4.120 0.336 0.000 0.286 31 V C 0.548 176.724 176.094 0.136 0.000 1.034 31 V CA -0.647 61.773 62.300 0.201 0.000 0.893 31 V CB 1.644 33.564 31.823 0.162 0.000 0.982 31 V HN 0.922 nan 8.190 nan 0.000 0.452 32 T N 6.888 121.521 114.554 0.133 0.000 2.767 32 T HA 0.584 5.136 4.350 0.336 0.000 0.288 32 T C -0.328 174.388 174.700 0.027 0.000 0.963 32 T CA -0.143 61.995 62.100 0.065 0.000 1.019 32 T CB 0.473 69.369 68.868 0.046 0.000 0.923 32 T HN 0.334 nan 8.240 nan 0.000 0.468 33 L N 2.689 123.891 121.223 -0.034 0.000 2.346 33 L HA 0.816 5.358 4.340 0.336 0.000 0.274 33 L C 0.454 177.178 176.870 -0.242 0.000 1.007 33 L CA -0.738 53.995 54.840 -0.178 0.000 0.818 33 L CB 1.954 43.911 42.059 -0.170 0.000 1.284 33 L HN 0.773 nan 8.230 nan 0.000 0.424 34 G N 1.952 110.502 108.800 -0.418 0.000 2.719 34 G HA2 0.663 4.825 3.960 0.336 0.000 0.298 34 G HA3 0.663 4.825 3.960 0.336 0.000 0.298 34 G C -1.738 172.854 174.900 -0.514 0.000 1.411 34 G CA -0.311 44.604 45.100 -0.307 0.000 0.991 34 G HN 0.250 nan 8.290 nan 0.000 0.509 35 F N 0.367 120.227 119.950 -0.149 0.000 2.508 35 F HA 0.601 5.328 4.527 0.333 0.000 0.325 35 F C 0.524 176.261 175.800 -0.106 0.000 1.090 35 F CA -0.651 57.237 58.000 -0.187 0.000 0.945 35 F CB 3.071 41.854 39.000 -0.361 0.000 1.156 35 F HN 0.232 nan 8.300 nan 0.000 0.463 36 T N 4.395 119.009 114.554 0.101 0.000 2.842 36 T HA 0.348 4.900 4.350 0.336 0.000 0.308 36 T C -0.943 173.728 174.700 -0.048 0.000 1.041 36 T CA -0.395 61.701 62.100 -0.007 0.000 0.964 36 T CB 0.607 69.438 68.868 -0.063 0.000 0.972 36 T HN 0.330 nan 8.240 nan 0.000 0.460 37 L N 4.051 125.290 121.223 0.026 0.000 2.281 37 L HA 0.379 4.921 4.340 0.336 0.000 0.285 37 L C 1.056 178.012 176.870 0.143 0.000 1.074 37 L CA 0.458 55.360 54.840 0.103 0.000 0.817 37 L CB 0.815 42.939 42.059 0.108 0.000 1.168 37 L HN 0.627 nan 8.230 nan 0.000 0.434 38 Q N 1.872 121.691 119.800 0.031 0.000 2.324 38 Q HA 0.187 4.728 4.340 0.336 0.000 0.207 38 Q C -0.505 175.328 176.000 -0.278 0.000 0.928 38 Q CA 0.427 56.165 55.803 -0.109 0.000 0.890 38 Q CB 0.764 29.377 28.738 -0.208 0.000 1.001 38 Q HN 0.719 nan 8.270 nan 0.000 0.517 39 D N -1.046 119.301 120.400 -0.089 0.000 2.745 39 D HA 0.259 5.101 4.640 0.336 0.000 0.221 39 D C -1.670 174.728 176.300 0.163 0.000 1.237 39 D CA -0.363 53.565 54.000 -0.120 0.000 0.781 39 D CB 1.436 42.169 40.800 -0.113 0.000 1.575 39 D HN -0.055 nan 8.370 nan 0.000 0.482 40 I N 3.863 124.601 120.570 0.280 0.000 2.307 40 I HA 0.150 4.522 4.170 0.336 0.000 0.287 40 I C 1.485 177.752 176.117 0.250 0.000 1.054 40 I CA -0.512 60.891 61.300 0.170 0.000 1.218 40 I CB 1.484 39.487 38.000 0.005 0.000 1.398 40 I HN 0.278 nan 8.210 nan 0.000 0.475 41 V N 4.994 125.002 119.914 0.157 0.000 2.427 41 V HA -0.091 4.231 4.120 0.336 0.000 0.248 41 V C 0.831 177.052 176.094 0.212 0.000 1.051 41 V CA 1.457 63.846 62.300 0.148 0.000 1.048 41 V CB -0.491 31.375 31.823 0.071 0.000 0.666 41 V HN 0.705 nan 8.190 nan 0.000 0.456 42 K N -0.816 119.696 120.400 0.186 0.000 2.569 42 K HA 0.612 5.134 4.320 0.336 0.000 0.259 42 K C -1.724 174.898 176.600 0.036 0.000 0.932 42 K CA -0.157 56.235 56.287 0.175 0.000 0.833 42 K CB 2.002 34.557 32.500 0.092 0.000 1.340 42 K HN 0.084 nan 8.250 nan 0.000 0.429 43 A N 3.115 125.963 122.820 0.046 0.000 2.340 43 A HA 0.337 4.859 4.320 0.336 0.000 0.297 43 A C -1.517 176.078 177.584 0.019 0.000 1.195 43 A CA -0.578 51.420 52.037 -0.066 0.000 0.769 43 A CB 1.075 19.963 19.000 -0.187 0.000 1.163 43 A HN 0.642 nan 8.150 nan 0.000 0.472 44 D N 2.658 123.048 120.400 -0.017 0.000 2.412 44 D HA 0.250 5.092 4.640 0.336 0.000 0.224 44 D C 1.209 177.504 176.300 -0.007 0.000 1.093 44 D CA 0.282 54.284 54.000 0.003 0.000 0.850 44 D CB 1.331 42.127 40.800 -0.007 0.000 1.046 44 D HN 0.402 nan 8.370 nan 0.000 0.507 45 S N 1.568 117.275 115.700 0.011 0.000 2.561 45 S HA -0.114 4.558 4.470 0.336 0.000 0.225 45 S C 1.597 176.196 174.600 -0.003 0.000 0.977 45 S CA 0.671 58.872 58.200 0.002 0.000 0.926 45 S CB -0.169 63.039 63.200 0.013 0.000 0.769 45 S HN 0.352 nan 8.310 nan 0.000 0.533 46 S N 1.199 116.898 115.700 -0.001 0.000 2.503 46 S HA 0.023 4.695 4.470 0.336 0.000 0.217 46 S C 1.554 176.149 174.600 -0.009 0.000 0.999 46 S CA 0.610 58.808 58.200 -0.002 0.000 0.914 46 S CB -0.511 62.690 63.200 0.003 0.000 0.782 46 S HN 0.713 nan 8.310 nan 0.000 0.520 47 T N -2.325 112.219 114.554 -0.016 0.000 3.004 47 T HA 0.290 4.842 4.350 0.336 0.000 0.266 47 T C 0.118 174.797 174.700 -0.036 0.000 0.986 47 T CA -0.169 61.918 62.100 -0.022 0.000 0.902 47 T CB -0.410 68.446 68.868 -0.020 0.000 1.118 47 T HN 0.212 nan 8.240 nan 0.000 0.522 48 N N 2.348 121.021 118.700 -0.045 0.000 2.725 48 N HA -0.128 4.814 4.740 0.336 0.000 0.251 48 N C -0.953 174.487 175.510 -0.117 0.000 1.031 48 N CA 0.799 53.806 53.050 -0.070 0.000 0.720 48 N CB -1.301 37.154 38.487 -0.054 0.000 0.930 48 N HN 0.760 nan 8.380 nan 0.000 0.543 49 E N -0.555 119.569 120.200 -0.125 0.000 2.183 49 E HA 0.611 5.163 4.350 0.336 0.000 0.271 49 E C -0.265 176.188 176.600 -0.246 0.000 0.919 49 E CA -0.892 55.398 56.400 -0.184 0.000 0.781 49 E CB 2.104 31.747 29.700 -0.096 0.000 1.140 49 E HN -0.052 nan 8.360 nan 0.000 0.402 50 V N 2.283 121.928 119.914 -0.448 0.000 2.628 50 V HA 0.262 4.584 4.120 0.336 0.000 0.306 50 V C -0.856 175.151 176.094 -0.144 0.000 1.045 50 V CA -0.904 61.173 62.300 -0.372 0.000 0.905 50 V CB 2.091 33.588 31.823 -0.544 0.000 0.997 50 V HN 0.632 nan 8.190 nan 0.000 0.436 51 D N 3.724 124.112 120.400 -0.021 0.000 2.303 51 D HA 0.666 5.508 4.640 0.336 0.000 0.236 51 D C -0.643 175.736 176.300 0.131 0.000 1.068 51 D CA -0.011 54.042 54.000 0.089 0.000 0.830 51 D CB 1.507 42.340 40.800 0.055 0.000 1.109 51 D HN 0.305 nan 8.370 nan 0.000 0.496 52 L N 1.346 122.696 121.223 0.211 0.000 2.341 52 L HA 0.686 5.228 4.340 0.336 0.000 0.267 52 L C -0.568 176.384 176.870 0.137 0.000 1.009 52 L CA -1.259 53.705 54.840 0.207 0.000 0.819 52 L CB 2.078 44.329 42.059 0.319 0.000 1.323 52 L HN -0.017 nan 8.230 nan 0.000 0.425 53 V N 1.963 121.924 119.914 0.078 0.000 2.540 53 V HA 0.609 4.931 4.120 0.336 0.000 0.302 53 V C -1.147 174.932 176.094 -0.025 0.000 1.035 53 V CA -0.495 61.765 62.300 -0.066 0.000 0.873 53 V CB 1.606 33.393 31.823 -0.059 0.000 0.992 53 V HN 0.717 nan 8.190 nan 0.000 0.428 54 Y N 2.739 123.040 120.300 0.002 0.000 2.677 54 Y HA 0.698 5.452 4.550 0.339 0.000 0.334 54 Y C -1.888 174.064 175.900 0.086 0.000 1.196 54 Y CA -2.103 55.954 58.100 -0.072 0.000 1.059 54 Y CB 1.046 39.502 38.460 -0.007 0.000 1.315 54 Y HN 0.506 nan 8.280 nan 0.000 0.455 55 Y N 0.784 121.225 120.300 0.235 0.000 2.377 55 Y HA 0.475 5.226 4.550 0.336 0.000 0.339 55 Y C -0.107 175.861 175.900 0.115 0.000 1.011 55 Y CA -1.093 57.051 58.100 0.073 0.000 1.093 55 Y CB 2.156 40.608 38.460 -0.014 0.000 1.201 55 Y HN 0.646 nan 8.280 nan 0.000 0.455 56 E N 3.548 123.833 120.200 0.142 0.000 2.114 56 E HA 0.100 4.652 4.350 0.336 0.000 0.266 56 E C -1.135 175.314 176.600 -0.252 0.000 0.896 56 E CA -0.626 55.643 56.400 -0.218 0.000 0.750 56 E CB 1.107 30.715 29.700 -0.153 0.000 1.121 56 E HN 0.635 nan 8.360 nan 0.000 0.413 57 Q N 3.714 123.347 119.800 -0.279 0.000 2.323 57 Q HA 0.111 4.653 4.340 0.336 0.000 0.257 57 Q C -0.924 174.985 176.000 -0.151 0.000 1.022 57 Q CA -0.006 55.691 55.803 -0.177 0.000 0.919 57 Q CB 0.810 29.474 28.738 -0.124 0.000 1.220 57 Q HN 0.528 nan 8.270 nan 0.000 0.427 58 Q N 2.830 122.615 119.800 -0.024 0.000 2.312 58 Q HA 0.528 5.070 4.340 0.336 0.000 0.263 58 Q C -0.839 175.278 176.000 0.194 0.000 0.995 58 Q CA -0.775 55.126 55.803 0.164 0.000 0.853 58 Q CB 2.104 31.082 28.738 0.401 0.000 1.300 58 Q HN 0.242 nan 8.270 nan 0.000 0.448 59 R N 2.579 123.226 120.500 0.246 0.000 2.533 59 R HA 0.455 4.997 4.340 0.336 0.000 0.288 59 R C -2.118 174.364 176.300 0.303 0.000 1.039 59 R CA -0.356 55.795 56.100 0.084 0.000 0.909 59 R CB 1.188 31.484 30.300 -0.007 0.000 1.195 59 R HN 0.844 nan 8.270 nan 0.000 0.438 60 W N 2.450 123.771 121.300 0.035 0.000 2.940 60 W HA 0.656 5.519 4.660 0.338 0.000 0.394 60 W C -1.550 174.971 176.519 0.003 0.000 1.155 60 W CA -0.941 56.428 57.345 0.041 0.000 1.165 60 W CB 0.899 30.431 29.460 0.120 0.000 1.492 60 W HN 0.479 nan 8.180 nan 0.000 0.593 61 K N 1.291 121.809 120.400 0.198 0.000 2.535 61 K HA 0.642 5.164 4.320 0.336 0.000 0.251 61 K C -2.144 174.500 176.600 0.072 0.000 0.942 61 K CA -0.582 55.718 56.287 0.021 0.000 0.798 61 K CB 1.745 34.231 32.500 -0.023 0.000 1.267 61 K HN 0.723 nan 8.250 nan 0.000 0.434 62 L N 4.203 125.425 121.223 -0.001 0.000 2.381 62 L HA 0.338 4.879 4.340 0.336 0.000 0.274 62 L C 0.690 177.523 176.870 -0.062 0.000 0.988 62 L CA -1.086 53.709 54.840 -0.075 0.000 0.824 62 L CB 1.737 43.692 42.059 -0.172 0.000 1.263 62 L HN 0.749 nan 8.230 nan 0.000 0.410 63 N N 0.724 119.395 118.700 -0.049 0.000 2.132 63 N HA -0.174 4.768 4.740 0.336 0.000 0.191 63 N C 1.491 177.007 175.510 0.008 0.000 1.015 63 N CA 1.777 54.818 53.050 -0.016 0.000 0.864 63 N CB -0.027 38.460 38.487 0.001 0.000 1.006 63 N HN 0.629 nan 8.380 nan 0.000 0.430 64 S N -0.353 115.342 115.700 -0.009 0.000 2.603 64 S HA 0.081 4.753 4.470 0.336 0.000 0.229 64 S C 1.424 176.078 174.600 0.091 0.000 0.972 64 S CA 0.350 58.575 58.200 0.041 0.000 0.935 64 S CB 0.054 63.270 63.200 0.027 0.000 0.769 64 S HN 0.273 nan 8.310 nan 0.000 0.536 65 L N 0.070 121.348 121.223 0.091 0.000 3.069 65 L HA 0.402 4.944 4.340 0.336 0.000 0.271 65 L C 0.065 177.080 176.870 0.241 0.000 1.201 65 L CA -0.077 54.875 54.840 0.186 0.000 1.015 65 L CB 0.130 42.278 42.059 0.149 0.000 1.371 65 L HN 0.253 nan 8.230 nan 0.000 0.574 66 M N 0.761 120.444 119.600 0.139 0.000 2.211 66 M HA 0.221 4.903 4.480 0.336 0.000 0.356 66 M C -0.734 175.727 176.300 0.268 0.000 1.216 66 M CA 0.127 55.471 55.300 0.073 0.000 1.134 66 M CB 0.662 33.269 32.600 0.013 0.000 1.564 66 M HN 0.151 nan 8.290 nan 0.000 0.463 67 W N 1.589 122.935 121.300 0.078 0.000 3.032 67 W HA 0.581 5.443 4.660 0.336 0.000 0.341 67 W C -1.546 175.061 176.519 0.148 0.000 1.202 67 W CA -1.037 56.370 57.345 0.104 0.000 1.132 67 W CB 0.517 29.984 29.460 0.012 0.000 1.465 67 W HN 0.385 nan 8.180 nan 0.000 0.576 68 D N 1.972 122.592 120.400 0.367 0.000 2.313 68 D HA 0.324 5.166 4.640 0.336 0.000 0.239 68 D C -1.399 175.118 176.300 0.362 0.000 1.142 68 D CA -2.529 51.584 54.000 0.189 0.000 0.847 68 D CB 1.839 42.727 40.800 0.147 0.000 1.082 68 D HN 0.005 nan 8.370 nan 0.000 0.480 69 P HA -0.190 nan 4.420 nan 0.000 0.217 69 P C 0.779 178.184 177.300 0.174 0.000 1.158 69 P CA 1.255 64.464 63.100 0.183 0.000 0.887 69 P CB 0.124 31.738 31.700 -0.143 0.000 0.792 70 N N -0.495 118.247 118.700 0.071 0.000 2.453 70 N HA -0.160 4.782 4.740 0.336 0.000 0.183 70 N C 1.463 176.980 175.510 0.011 0.000 1.041 70 N CA 0.767 53.839 53.050 0.036 0.000 0.900 70 N CB -0.327 38.164 38.487 0.006 0.000 0.961 70 N HN 0.256 nan 8.380 nan 0.000 0.443 71 E N -0.120 120.082 120.200 0.004 0.000 2.478 71 E HA 0.027 4.579 4.350 0.336 0.000 0.194 71 E C -0.425 175.864 176.600 -0.518 0.000 1.045 71 E CA 0.342 56.604 56.400 -0.231 0.000 0.868 71 E CB 0.130 29.680 29.700 -0.250 0.000 0.885 71 E HN 0.363 nan 8.360 nan 0.000 0.505 72 Y N -1.299 119.022 120.300 0.036 0.000 2.577 72 Y HA 0.334 5.086 4.550 0.337 0.000 0.307 72 Y C 0.913 176.787 175.900 -0.043 0.000 0.940 72 Y CA -0.324 57.752 58.100 -0.039 0.000 1.132 72 Y CB 1.138 39.537 38.460 -0.101 0.000 1.184 72 Y HN 0.026 nan 8.280 nan 0.000 0.611 73 G N 1.416 110.251 108.800 0.059 0.000 2.321 73 G HA2 -0.397 3.765 3.960 0.336 0.000 0.287 73 G HA3 -0.397 3.765 3.960 0.336 0.000 0.287 73 G C 0.423 175.369 174.900 0.077 0.000 1.018 73 G CA 0.760 45.892 45.100 0.053 0.000 0.855 73 G HN 0.630 nan 8.290 nan 0.000 0.507 74 N N -2.073 116.694 118.700 0.110 0.000 2.815 74 N HA -0.166 4.776 4.740 0.336 0.000 0.249 74 N C 0.510 176.099 175.510 0.132 0.000 1.114 74 N CA 1.373 54.483 53.050 0.098 0.000 0.717 74 N CB -1.372 37.148 38.487 0.056 0.000 1.074 74 N HN 0.737 nan 8.380 nan 0.000 0.555 75 I N 1.255 121.944 120.570 0.199 0.000 2.517 75 I HA -0.025 4.346 4.170 0.336 0.000 0.285 75 I C 1.919 178.310 176.117 0.457 0.000 1.106 75 I CA 0.571 62.023 61.300 0.254 0.000 1.402 75 I CB 0.738 38.831 38.000 0.156 0.000 1.399 75 I HN 0.198 nan 8.210 nan 0.000 0.535 76 T N 0.493 115.268 114.554 0.368 0.000 3.015 76 T HA 0.179 4.731 4.350 0.336 0.000 0.250 76 T C 0.019 175.043 174.700 0.539 0.000 1.057 76 T CA 0.041 62.378 62.100 0.396 0.000 1.066 76 T CB -0.051 68.960 68.868 0.239 0.000 0.959 76 T HN 0.723 nan 8.240 nan 0.000 0.488 77 D N 0.382 121.077 120.400 0.490 0.000 2.665 77 D HA 0.572 5.414 4.640 0.336 0.000 0.287 77 D C -0.993 175.547 176.300 0.400 0.000 1.266 77 D CA -1.137 53.127 54.000 0.440 0.000 0.830 77 D CB 0.739 41.630 40.800 0.150 0.000 1.356 77 D HN 0.318 nan 8.370 nan 0.000 0.437 78 F N -3.042 116.984 119.950 0.127 0.000 2.713 78 F HA 0.788 5.518 4.527 0.337 0.000 0.311 78 F C -1.187 174.630 175.800 0.027 0.000 1.141 78 F CA -1.338 56.678 58.000 0.027 0.000 0.939 78 F CB 1.195 40.153 39.000 -0.070 0.000 1.325 78 F HN 0.209 nan 8.300 nan 0.000 0.453 79 R N 0.705 121.344 120.500 0.233 0.000 2.457 79 R HA 0.763 5.305 4.340 0.336 0.000 0.284 79 R C -0.735 175.731 176.300 0.276 0.000 1.024 79 R CA -0.446 55.735 56.100 0.135 0.000 1.025 79 R CB 1.528 31.888 30.300 0.099 0.000 1.063 79 R HN 0.895 nan 8.270 nan 0.000 0.493 80 T N -0.094 114.556 114.554 0.161 0.000 2.942 80 T HA 0.243 4.795 4.350 0.336 0.000 0.327 80 T C -1.034 173.703 174.700 0.063 0.000 1.360 80 T CA -0.613 61.607 62.100 0.201 0.000 1.055 80 T CB 1.007 70.118 68.868 0.405 0.000 1.261 80 T HN 0.549 nan 8.240 nan 0.000 0.485 81 S N 2.476 118.199 115.700 0.038 0.000 2.552 81 S HA 0.389 5.061 4.470 0.336 0.000 0.289 81 S C 1.693 176.241 174.600 -0.087 0.000 1.304 81 S CA 0.322 58.512 58.200 -0.018 0.000 1.063 81 S CB 0.434 63.624 63.200 -0.017 0.000 0.848 81 S HN 0.954 nan 8.310 nan 0.000 0.499 82 A N 5.138 127.869 122.820 -0.149 0.000 1.969 82 A HA 0.176 4.698 4.320 0.336 0.000 0.218 82 A C 2.421 179.883 177.584 -0.204 0.000 1.169 82 A CA 1.544 53.407 52.037 -0.289 0.000 0.635 82 A CB -1.444 17.241 19.000 -0.526 0.000 0.810 82 A HN 1.461 nan 8.150 nan 0.000 0.445 83 A N -0.002 122.737 122.820 -0.136 0.000 2.093 83 A HA -0.231 4.291 4.320 0.336 0.000 0.222 83 A C 1.572 179.080 177.584 -0.127 0.000 1.162 83 A CA 2.041 54.015 52.037 -0.106 0.000 0.655 83 A CB -0.541 18.416 19.000 -0.071 0.000 0.805 83 A HN 0.459 nan 8.150 nan 0.000 0.461 84 D N -0.773 119.523 120.400 -0.174 0.000 2.277 84 D HA 0.138 4.980 4.640 0.336 0.000 0.208 84 D C 0.943 177.021 176.300 -0.371 0.000 0.962 84 D CA 1.072 54.882 54.000 -0.317 0.000 0.865 84 D CB 0.020 40.590 40.800 -0.383 0.000 0.939 84 D HN 0.747 nan 8.370 nan 0.000 0.510 85 I N -4.995 115.472 120.570 -0.172 0.000 3.239 85 I HA 0.503 4.875 4.170 0.336 0.000 0.314 85 I C -0.920 175.274 176.117 0.127 0.000 1.126 85 I CA -1.523 59.773 61.300 -0.006 0.000 0.973 85 I CB 1.593 39.644 38.000 0.085 0.000 1.252 85 I HN -0.218 nan 8.210 nan 0.000 0.463 86 W N 2.854 124.213 121.300 0.098 0.000 2.261 86 W HA 0.614 5.473 4.660 0.332 0.000 0.323 86 W C -0.473 176.090 176.519 0.073 0.000 1.243 86 W CA 0.411 57.821 57.345 0.108 0.000 1.210 86 W CB 1.145 30.747 29.460 0.236 0.000 1.149 86 W HN 0.780 nan 8.180 nan 0.000 0.562 87 T N 4.036 117.991 114.554 -0.998 0.000 2.901 87 T HA 0.621 5.173 4.350 0.336 0.000 0.293 87 T C -2.714 170.799 174.700 -1.977 0.000 1.084 87 T CA -2.177 59.233 62.100 -1.150 0.000 1.008 87 T CB 1.719 70.290 68.868 -0.495 0.000 1.170 87 T HN 0.298 nan 8.240 nan 0.000 0.509 88 P HA 0.275 nan 4.420 nan 0.000 0.281 88 P C -0.592 176.475 177.300 -0.387 0.000 1.249 88 P CA -0.316 62.191 63.100 -0.988 0.000 0.810 88 P CB 0.609 31.960 31.700 -0.581 0.000 1.008 89 D N 1.864 122.208 120.400 -0.094 0.000 3.057 89 D HA 0.123 4.965 4.640 0.336 0.000 0.246 89 D C -0.049 176.337 176.300 0.145 0.000 1.238 89 D CA -0.369 53.664 54.000 0.054 0.000 0.949 89 D CB -0.867 40.037 40.800 0.174 0.000 1.086 89 D HN 0.168 nan 8.370 nan 0.000 0.487 90 I N 1.017 121.649 120.570 0.104 0.000 2.452 90 I HA 0.083 4.455 4.170 0.336 0.000 0.287 90 I C 0.483 176.717 176.117 0.196 0.000 1.079 90 I CA 0.550 61.951 61.300 0.169 0.000 1.387 90 I CB 0.917 39.005 38.000 0.148 0.000 1.404 90 I HN -0.011 nan 8.210 nan 0.000 0.522 91 T N 5.374 120.045 114.554 0.195 0.000 2.861 91 T HA 0.669 5.221 4.350 0.336 0.000 0.287 91 T C -0.106 174.541 174.700 -0.089 0.000 1.003 91 T CA -0.744 61.428 62.100 0.120 0.000 0.977 91 T CB 1.681 70.649 68.868 0.167 0.000 0.996 91 T HN 0.628 nan 8.240 nan 0.000 0.448 92 A N 1.635 124.342 122.820 -0.188 0.000 2.477 92 A HA 0.427 4.949 4.320 0.336 0.000 0.246 92 A C 0.129 177.597 177.584 -0.194 0.000 1.078 92 A CA -0.054 51.613 52.037 -0.617 0.000 0.770 92 A CB -0.064 18.653 19.000 -0.472 0.000 1.011 92 A HN 0.901 nan 8.150 nan 0.000 0.494 93 Y N 1.179 121.376 120.300 -0.172 0.000 2.503 93 Y HA 0.048 4.796 4.550 0.329 0.000 0.278 93 Y C 1.866 177.783 175.900 0.030 0.000 1.111 93 Y CA 0.754 58.881 58.100 0.044 0.000 1.270 93 Y CB 0.042 38.555 38.460 0.088 0.000 1.063 93 Y HN 0.690 nan 8.280 nan 0.000 0.548 94 S N -0.817 114.958 115.700 0.124 0.000 2.592 94 S HA 0.283 4.955 4.470 0.336 0.000 0.243 94 S C 0.184 174.852 174.600 0.113 0.000 1.160 94 S CA -0.575 57.697 58.200 0.121 0.000 1.145 94 S CB -0.484 62.801 63.200 0.141 0.000 0.909 94 S HN 0.141 nan 8.310 nan 0.000 0.487 95 S N 1.105 116.844 115.700 0.066 0.000 2.614 95 S HA 0.483 5.155 4.470 0.336 0.000 0.265 95 S C 0.958 175.593 174.600 0.059 0.000 1.303 95 S CA 0.157 58.405 58.200 0.080 0.000 1.000 95 S CB 1.015 64.234 63.200 0.032 0.000 0.935 95 S HN 0.602 nan 8.310 nan 0.000 0.551 96 T N -2.129 112.459 114.554 0.057 0.000 2.975 96 T HA 0.361 4.913 4.350 0.336 0.000 0.261 96 T C 0.398 175.107 174.700 0.015 0.000 0.984 96 T CA -0.524 61.593 62.100 0.028 0.000 0.911 96 T CB -0.065 68.815 68.868 0.019 0.000 1.127 96 T HN 0.642 nan 8.240 nan 0.000 0.514 97 R N 1.273 121.787 120.500 0.023 0.000 2.808 97 R HA 0.588 5.130 4.340 0.336 0.000 0.272 97 R C -3.145 173.158 176.300 0.005 0.000 0.995 97 R CA -2.088 54.018 56.100 0.010 0.000 0.917 97 R CB 0.762 31.071 30.300 0.016 0.000 1.217 97 R HN 0.068 nan 8.270 nan 0.000 0.471 98 P HA 0.054 nan 4.420 nan 0.000 0.269 98 P C -0.331 176.973 177.300 0.007 0.000 1.215 98 P CA -0.402 62.690 63.100 -0.013 0.000 0.780 98 P CB 0.481 32.168 31.700 -0.021 0.000 0.898 99 V N 3.100 123.024 119.914 0.015 0.000 2.637 99 V HA 0.016 4.338 4.120 0.336 0.000 0.296 99 V C 0.615 176.714 176.094 0.008 0.000 1.046 99 V CA 0.225 62.545 62.300 0.033 0.000 1.066 99 V CB 0.199 32.058 31.823 0.060 0.000 0.968 99 V HN 0.491 nan 8.190 nan 0.000 0.483 100 Q N 3.115 122.912 119.800 -0.005 0.000 2.290 100 Q HA 0.457 4.999 4.340 0.336 0.000 0.259 100 Q C -0.898 175.079 176.000 -0.038 0.000 0.941 100 Q CA -0.575 55.217 55.803 -0.019 0.000 0.912 100 Q CB 2.070 30.797 28.738 -0.018 0.000 1.244 100 Q HN 0.586 nan 8.270 nan 0.000 0.441 101 V N 5.000 124.896 119.914 -0.030 0.000 2.461 101 V HA 0.073 4.395 4.120 0.336 0.000 0.275 101 V C 0.774 176.839 176.094 -0.048 0.000 1.047 101 V CA 0.150 62.426 62.300 -0.041 0.000 0.955 101 V CB 0.728 32.543 31.823 -0.012 0.000 0.988 101 V HN 0.780 nan 8.190 nan 0.000 0.471 102 L N 3.967 125.149 121.223 -0.069 0.000 2.693 102 L HA 0.253 4.794 4.340 0.336 0.000 0.235 102 L C 0.809 177.637 176.870 -0.069 0.000 1.127 102 L CA 0.171 54.974 54.840 -0.061 0.000 0.914 102 L CB 0.256 42.278 42.059 -0.063 0.000 1.193 102 L HN 0.760 nan 8.230 nan 0.000 0.502 103 S N -1.413 114.238 115.700 -0.081 0.000 2.599 103 S HA 0.717 5.389 4.470 0.336 0.000 0.294 103 S C -2.818 171.757 174.600 -0.042 0.000 1.094 103 S CA -1.477 56.669 58.200 -0.090 0.000 0.931 103 S CB 1.771 64.871 63.200 -0.166 0.000 1.093 103 S HN -0.232 nan 8.310 nan 0.000 0.488 104 P HA 0.247 nan 4.420 nan 0.000 0.269 104 P C -0.814 176.541 177.300 0.090 0.000 1.209 104 P CA -0.190 62.923 63.100 0.021 0.000 0.776 104 P CB 0.235 31.942 31.700 0.011 0.000 0.876 105 Q N 2.315 122.192 119.800 0.128 0.000 2.835 105 Q HA 0.378 4.919 4.340 0.336 0.000 0.235 105 Q C -0.355 175.746 176.000 0.168 0.000 1.313 105 Q CA 0.228 56.186 55.803 0.259 0.000 1.053 105 Q CB -0.397 28.447 28.738 0.177 0.000 1.443 105 Q HN 0.463 nan 8.270 nan 0.000 0.576 106 I N 0.496 121.207 120.570 0.236 0.000 2.533 106 I HA 0.633 5.005 4.170 0.336 0.000 0.290 106 I C -0.393 175.823 176.117 0.165 0.000 1.056 106 I CA -0.954 60.410 61.300 0.108 0.000 1.057 106 I CB 2.101 40.144 38.000 0.072 0.000 1.240 106 I HN 0.255 nan 8.210 nan 0.000 0.423 107 A N 5.524 128.355 122.820 0.018 0.000 2.309 107 A HA 0.921 5.443 4.320 0.336 0.000 0.317 107 A C -1.020 176.519 177.584 -0.075 0.000 1.134 107 A CA -0.604 51.435 52.037 0.004 0.000 0.866 107 A CB 1.716 20.615 19.000 -0.168 0.000 1.329 107 A HN 0.395 nan 8.150 nan 0.000 0.477 108 V N 0.637 120.468 119.914 -0.139 0.000 2.448 108 V HA 0.486 4.808 4.120 0.336 0.000 0.295 108 V C -0.530 175.367 176.094 -0.327 0.000 1.025 108 V CA -0.425 61.751 62.300 -0.207 0.000 0.859 108 V CB 1.463 33.207 31.823 -0.131 0.000 0.988 108 V HN 0.650 nan 8.190 nan 0.000 0.431 109 V N 3.654 123.255 119.914 -0.522 0.000 2.547 109 V HA 0.637 4.959 4.120 0.336 0.000 0.299 109 V C 0.238 176.176 176.094 -0.260 0.000 1.040 109 V CA -0.328 61.682 62.300 -0.483 0.000 0.913 109 V CB 2.087 33.465 31.823 -0.741 0.000 0.992 109 V HN 0.924 nan 8.190 nan 0.000 0.449 110 T N 1.347 115.786 114.554 -0.191 0.000 2.932 110 T HA 0.329 4.880 4.350 0.336 0.000 0.289 110 T C 0.947 175.280 174.700 -0.611 0.000 1.039 110 T CA -0.143 61.821 62.100 -0.227 0.000 1.024 110 T CB 1.292 69.980 68.868 -0.300 0.000 1.090 110 T HN 1.007 nan 8.240 nan 0.000 0.496 111 H N 0.672 119.131 119.070 -1.018 0.000 2.518 111 H HA -0.085 4.673 4.556 0.337 0.000 0.292 111 H C 1.373 176.103 175.328 -0.997 0.000 1.068 111 H CA 1.874 56.705 56.048 -2.028 0.000 1.275 111 H CB -0.094 28.703 29.762 -1.608 0.000 1.375 111 H HN 0.547 nan 8.280 nan 0.000 0.563 112 D N -0.700 119.140 120.400 -0.933 0.000 2.340 112 D HA 0.090 4.931 4.640 0.336 0.000 0.220 112 D C 1.632 177.734 176.300 -0.332 0.000 1.039 112 D CA 0.589 54.266 54.000 -0.538 0.000 0.866 112 D CB -0.203 40.283 40.800 -0.523 0.000 0.913 112 D HN 0.643 nan 8.370 nan 0.000 0.523 113 G N 0.317 108.924 108.800 -0.321 0.000 2.184 113 G HA2 -0.234 3.927 3.960 0.336 0.000 0.206 113 G HA3 -0.234 3.927 3.960 0.336 0.000 0.206 113 G C 0.315 175.106 174.900 -0.181 0.000 0.995 113 G CA 0.191 45.197 45.100 -0.158 0.000 0.651 113 G HN 0.668 nan 8.290 nan 0.000 0.511 114 S N -0.656 114.892 115.700 -0.253 0.000 2.617 114 S HA 0.793 5.465 4.470 0.336 0.000 0.269 114 S C -0.039 174.339 174.600 -0.370 0.000 1.292 114 S CA -0.278 57.752 58.200 -0.284 0.000 1.010 114 S CB 2.769 65.818 63.200 -0.251 0.000 0.944 114 S HN 1.069 nan 8.310 nan 0.000 0.536 115 V N 2.072 121.643 119.914 -0.571 0.000 2.709 115 V HA 0.547 4.869 4.120 0.336 0.000 0.308 115 V C -0.482 175.191 176.094 -0.702 0.000 1.062 115 V CA -0.691 61.176 62.300 -0.720 0.000 0.901 115 V CB 1.771 32.845 31.823 -1.249 0.000 1.003 115 V HN 1.017 nan 8.190 nan 0.000 0.425 116 M N 4.681 124.010 119.600 -0.452 0.000 2.456 116 M HA 0.766 5.448 4.480 0.336 0.000 0.324 116 M C -2.053 174.198 176.300 -0.081 0.000 1.124 116 M CA -0.491 54.644 55.300 -0.275 0.000 0.959 116 M CB 1.838 34.338 32.600 -0.166 0.000 1.692 116 M HN 0.643 nan 8.290 nan 0.000 0.444 117 F N 6.035 125.874 119.950 -0.186 0.000 2.588 117 F HA 0.575 5.303 4.527 0.335 0.000 0.318 117 F C -1.860 173.920 175.800 -0.034 0.000 1.155 117 F CA -1.190 56.768 58.000 -0.069 0.000 0.967 117 F CB 1.398 40.438 39.000 0.066 0.000 1.236 117 F HN 0.495 nan 8.300 nan 0.000 0.455 118 I N 8.001 128.332 120.570 -0.399 0.000 2.833 118 I HA 0.251 4.623 4.170 0.336 0.000 0.286 118 I C -2.499 173.292 176.117 -0.543 0.000 1.287 118 I CA -1.588 59.475 61.300 -0.395 0.000 1.046 118 I CB 0.981 38.846 38.000 -0.224 0.000 1.612 118 I HN 0.274 nan 8.210 nan 0.000 0.585 119 P HA 0.213 nan 4.420 nan 0.000 0.276 119 P C -0.169 176.971 177.300 -0.266 0.000 1.235 119 P CA -0.039 62.731 63.100 -0.550 0.000 0.772 119 P CB 1.431 32.794 31.700 -0.562 0.000 0.871 120 A N 4.257 126.947 122.820 -0.217 0.000 2.354 120 A HA 0.396 4.918 4.320 0.336 0.000 0.269 120 A C 0.087 177.572 177.584 -0.166 0.000 1.109 120 A CA -0.104 51.877 52.037 -0.094 0.000 0.800 120 A CB 0.224 19.170 19.000 -0.090 0.000 1.045 120 A HN 0.610 nan 8.150 nan 0.000 0.489 121 Q N -0.116 119.490 119.800 -0.323 0.000 2.456 121 Q HA 0.483 5.025 4.340 0.336 0.000 0.284 121 Q C -0.860 174.908 176.000 -0.387 0.000 1.061 121 Q CA -0.790 54.803 55.803 -0.351 0.000 0.799 121 Q CB 2.771 31.282 28.738 -0.378 0.000 1.445 121 Q HN 0.785 nan 8.270 nan 0.000 0.411 122 R N 1.664 122.050 120.500 -0.190 0.000 2.338 122 R HA 0.548 5.090 4.340 0.336 0.000 0.317 122 R C -1.684 174.610 176.300 -0.010 0.000 0.968 122 R CA -0.539 55.495 56.100 -0.111 0.000 0.849 122 R CB 0.741 31.012 30.300 -0.048 0.000 1.128 122 R HN 0.516 nan 8.270 nan 0.000 0.448 123 L N 3.012 124.291 121.223 0.093 0.000 2.341 123 L HA 0.466 5.007 4.340 0.336 0.000 0.278 123 L C -1.134 175.881 176.870 0.241 0.000 1.005 123 L CA -0.001 54.960 54.840 0.201 0.000 0.818 123 L CB 2.354 44.627 42.059 0.357 0.000 1.259 123 L HN 0.569 nan 8.230 nan 0.000 0.418 124 S N 5.631 121.443 115.700 0.188 0.000 2.438 124 S HA 0.678 5.350 4.470 0.336 0.000 0.293 124 S C -0.617 174.136 174.600 0.254 0.000 1.141 124 S CA -0.360 57.946 58.200 0.177 0.000 1.080 124 S CB 0.143 63.388 63.200 0.074 0.000 0.978 124 S HN 0.510 nan 8.310 nan 0.000 0.479 125 F N -0.106 119.846 119.950 0.003 0.000 2.640 125 F HA 0.692 5.420 4.527 0.336 0.000 0.324 125 F C -0.568 175.227 175.800 -0.009 0.000 1.077 125 F CA -1.764 56.229 58.000 -0.012 0.000 0.965 125 F CB 0.991 39.972 39.000 -0.031 0.000 1.351 125 F HN 0.219 nan 8.300 nan 0.000 0.487 126 M N 2.866 122.477 119.600 0.019 0.000 2.251 126 M HA 0.332 5.014 4.480 0.336 0.000 0.346 126 M C -0.853 175.314 176.300 -0.222 0.000 1.499 126 M CA 0.082 55.328 55.300 -0.090 0.000 1.128 126 M CB 0.396 33.016 32.600 0.034 0.000 1.809 126 M HN 0.719 nan 8.290 nan 0.000 0.464 127 c N 3.984 122.411 118.600 -0.287 0.000 2.947 127 c HA 0.286 5.058 4.570 0.336 0.000 0.401 127 c C -1.288 172.717 174.090 -0.141 0.000 1.019 127 c CA -1.014 55.163 56.329 -0.253 0.000 1.230 127 c CB 1.344 43.517 42.510 -0.561 0.000 1.644 127 c HN 0.886 nan 8.230 nan 0.000 0.523 128 D N 6.723 127.086 120.400 -0.062 0.000 2.339 128 D HA 0.387 5.229 4.640 0.336 0.000 0.241 128 D C -1.417 174.860 176.300 -0.038 0.000 1.183 128 D CA -1.748 52.225 54.000 -0.045 0.000 0.859 128 D CB 1.428 42.210 40.800 -0.030 0.000 1.067 128 D HN 0.528 nan 8.370 nan 0.000 0.484 129 P HA 0.074 nan 4.420 nan 0.000 0.255 129 P C -0.249 176.996 177.300 -0.091 0.000 1.427 129 P CA -0.280 62.790 63.100 -0.051 0.000 0.863 129 P CB -0.248 31.454 31.700 0.004 0.000 1.444 130 T N 0.664 115.175 114.554 -0.071 0.000 2.867 130 T HA 0.337 4.889 4.350 0.336 0.000 0.297 130 T C 1.503 176.145 174.700 -0.097 0.000 0.989 130 T CA 1.423 63.484 62.100 -0.064 0.000 1.159 130 T CB 0.108 68.949 68.868 -0.045 0.000 0.928 130 T HN 0.384 nan 8.240 nan 0.000 0.538 131 G N 2.194 110.942 108.800 -0.086 0.000 2.218 131 G HA2 -0.277 3.885 3.960 0.336 0.000 0.216 131 G HA3 -0.277 3.885 3.960 0.336 0.000 0.216 131 G C 1.086 175.907 174.900 -0.132 0.000 0.994 131 G CA 0.124 45.163 45.100 -0.102 0.000 0.637 131 G HN 0.670 nan 8.290 nan 0.000 0.505 132 V N 2.252 122.069 119.914 -0.161 0.000 2.720 132 V HA -0.009 4.313 4.120 0.336 0.000 0.256 132 V C 2.180 178.264 176.094 -0.016 0.000 1.082 132 V CA 2.927 65.128 62.300 -0.165 0.000 1.101 132 V CB -0.197 31.558 31.823 -0.113 0.000 0.693 132 V HN 0.668 nan 8.190 nan 0.000 0.479 133 D N -0.367 120.033 120.400 -0.001 0.000 2.328 133 D HA 0.066 4.908 4.640 0.336 0.000 0.221 133 D C 0.961 177.259 176.300 -0.004 0.000 1.072 133 D CA 0.732 54.743 54.000 0.018 0.000 0.850 133 D CB -0.125 40.689 40.800 0.023 0.000 0.922 133 D HN 0.598 nan 8.370 nan 0.000 0.516 134 S N -1.027 114.658 115.700 -0.025 0.000 2.748 134 S HA 0.394 5.066 4.470 0.336 0.000 0.299 134 S C 1.010 175.593 174.600 -0.028 0.000 1.119 134 S CA -0.599 57.585 58.200 -0.026 0.000 0.997 134 S CB 2.159 65.339 63.200 -0.033 0.000 1.223 134 S HN -0.115 nan 8.310 nan 0.000 0.541 135 E N 0.291 120.476 120.200 -0.024 0.000 2.072 135 E HA -0.042 4.510 4.350 0.336 0.000 0.190 135 E C 1.794 178.377 176.600 -0.029 0.000 0.982 135 E CA 1.382 57.770 56.400 -0.020 0.000 0.803 135 E CB -0.198 29.492 29.700 -0.016 0.000 0.755 135 E HN 0.741 nan 8.360 nan 0.000 0.453 136 E N -0.196 119.980 120.200 -0.039 0.000 2.152 136 E HA 0.035 4.587 4.350 0.336 0.000 0.192 136 E C 1.127 177.680 176.600 -0.078 0.000 0.983 136 E CA 0.374 56.745 56.400 -0.048 0.000 0.818 136 E CB -0.089 29.583 29.700 -0.048 0.000 0.758 136 E HN 0.340 nan 8.360 nan 0.000 0.467 137 G N 1.148 109.888 108.800 -0.100 0.000 2.598 137 G HA2 -0.189 3.973 3.960 0.336 0.000 0.244 137 G HA3 -0.189 3.973 3.960 0.336 0.000 0.244 137 G C -0.299 174.442 174.900 -0.264 0.000 1.302 137 G CA -0.290 44.701 45.100 -0.182 0.000 0.903 137 G HN 0.550 nan 8.290 nan 0.000 0.575 138 A N -1.687 120.832 122.820 -0.501 0.000 2.386 138 A HA 0.944 5.465 4.320 0.336 0.000 0.308 138 A C 0.002 177.364 177.584 -0.370 0.000 1.128 138 A CA 0.631 52.374 52.037 -0.490 0.000 0.789 138 A CB 1.892 20.467 19.000 -0.707 0.000 1.325 138 A HN 1.582 nan 8.150 nan 0.000 0.437 139 T N 0.325 114.796 114.554 -0.138 0.000 2.848 139 T HA 0.560 5.111 4.350 0.336 0.000 0.285 139 T C -0.905 173.874 174.700 0.132 0.000 0.995 139 T CA -0.174 61.943 62.100 0.028 0.000 0.970 139 T CB 0.834 69.713 68.868 0.018 0.000 0.976 139 T HN 0.759 nan 8.240 nan 0.000 0.441 140 c N 2.116 120.874 118.600 0.262 0.000 2.971 140 c HA 1.009 5.781 4.570 0.336 0.000 0.310 140 c C -0.406 173.823 174.090 0.231 0.000 1.285 140 c CA -0.491 56.003 56.329 0.275 0.000 1.593 140 c CB 1.447 44.191 42.510 0.390 0.000 2.076 140 c HN 1.065 nan 8.230 nan 0.000 0.472 141 A N 0.760 123.719 122.820 0.232 0.000 2.488 141 A HA 0.795 5.317 4.320 0.336 0.000 0.298 141 A C -1.540 176.087 177.584 0.071 0.000 1.044 141 A CA -0.392 51.704 52.037 0.098 0.000 0.693 141 A CB 1.515 20.556 19.000 0.068 0.000 1.272 141 A HN 1.354 nan 8.150 nan 0.000 0.402 142 V N 2.754 122.586 119.914 -0.137 0.000 2.733 142 V HA 0.559 4.881 4.120 0.336 0.000 0.306 142 V C -0.928 174.948 176.094 -0.364 0.000 1.084 142 V CA -0.763 61.368 62.300 -0.281 0.000 0.905 142 V CB 1.935 33.364 31.823 -0.656 0.000 1.010 142 V HN 0.912 nan 8.190 nan 0.000 0.424 143 K N 5.922 126.139 120.400 -0.305 0.000 2.174 143 K HA 0.578 5.100 4.320 0.336 0.000 0.275 143 K C -1.383 174.739 176.600 -0.796 0.000 1.015 143 K CA -0.062 56.046 56.287 -0.298 0.000 0.933 143 K CB 1.244 33.753 32.500 0.015 0.000 1.025 143 K HN 0.533 nan 8.250 nan 0.000 0.463 144 F N 0.352 120.123 119.950 -0.298 0.000 2.482 144 F HA 0.600 5.328 4.527 0.334 0.000 0.331 144 F C 0.712 176.352 175.800 -0.266 0.000 1.115 144 F CA -0.432 57.389 58.000 -0.298 0.000 0.955 144 F CB 2.427 41.453 39.000 0.042 0.000 1.136 144 F HN 0.663 nan 8.300 nan 0.000 0.452 145 G N 0.442 109.143 108.800 -0.165 0.000 2.547 145 G HA2 0.367 4.529 3.960 0.336 0.000 0.291 145 G HA3 0.367 4.529 3.960 0.336 0.000 0.291 145 G C -1.436 173.658 174.900 0.323 0.000 1.471 145 G CA -0.941 44.244 45.100 0.142 0.000 0.798 145 G HN 0.615 nan 8.290 nan 0.000 0.504 146 S N -0.604 115.320 115.700 0.373 0.000 2.558 146 S HA 0.026 4.698 4.470 0.336 0.000 0.287 146 S C 0.947 175.911 174.600 0.606 0.000 1.321 146 S CA 0.289 58.755 58.200 0.442 0.000 1.048 146 S CB 0.224 63.694 63.200 0.449 0.000 0.844 146 S HN 0.618 nan 8.310 nan 0.000 0.512 147 W N 4.147 125.634 121.300 0.311 0.000 2.704 147 W HA 0.086 4.955 4.660 0.349 0.000 0.266 147 W C 1.207 177.829 176.519 0.171 0.000 1.266 147 W CA 0.973 58.449 57.345 0.217 0.000 1.377 147 W CB 0.128 29.654 29.460 0.111 0.000 1.082 147 W HN 0.700 nan 8.180 nan 0.000 0.608 148 V N -2.864 117.242 119.914 0.320 0.000 3.556 148 V HA 0.275 4.597 4.120 0.336 0.000 0.287 148 V C -0.621 175.479 176.094 0.011 0.000 1.422 148 V CA -0.064 62.288 62.300 0.087 0.000 1.038 148 V CB -0.854 30.910 31.823 -0.098 0.000 0.850 148 V HN -0.058 nan 8.190 nan 0.000 0.437 149 Y N 2.758 123.192 120.300 0.223 0.000 2.335 149 Y HA 0.691 5.440 4.550 0.331 0.000 0.339 149 Y C 1.169 176.848 175.900 -0.368 0.000 0.987 149 Y CA -0.235 57.872 58.100 0.011 0.000 1.140 149 Y CB 1.577 40.079 38.460 0.070 0.000 1.173 149 Y HN 0.335 nan 8.280 nan 0.000 0.486 150 S N 1.085 116.434 115.700 -0.585 0.000 2.606 150 S HA 0.152 4.824 4.470 0.336 0.000 0.257 150 S C 1.627 175.929 174.600 -0.498 0.000 1.327 150 S CA -0.186 57.325 58.200 -1.147 0.000 0.984 150 S CB 0.718 63.429 63.200 -0.815 0.000 0.941 150 S HN 0.935 nan 8.310 nan 0.000 0.576 151 G N -0.244 108.239 108.800 -0.529 0.000 2.479 151 G HA2 -0.095 4.067 3.960 0.336 0.000 0.220 151 G HA3 -0.095 4.067 3.960 0.336 0.000 0.220 151 G C 0.690 175.493 174.900 -0.162 0.000 1.115 151 G CA 0.418 45.324 45.100 -0.323 0.000 0.757 151 G HN 0.631 nan 8.290 nan 0.000 0.560 152 F N 0.279 120.177 119.950 -0.086 0.000 2.780 152 F HA 0.279 5.027 4.527 0.368 0.000 0.299 152 F C 2.239 178.014 175.800 -0.042 0.000 1.146 152 F CA 0.256 58.227 58.000 -0.048 0.000 1.428 152 F CB 0.209 39.187 39.000 -0.036 0.000 1.115 152 F HN 0.169 nan 8.300 nan 0.000 0.583 153 E N -0.715 119.547 120.200 0.105 0.000 2.357 153 E HA 0.303 4.855 4.350 0.336 0.000 0.202 153 E C 0.228 176.786 176.600 -0.070 0.000 0.855 153 E CA 0.447 56.868 56.400 0.035 0.000 1.048 153 E CB 0.891 30.676 29.700 0.141 0.000 1.037 153 E HN 0.006 nan 8.360 nan 0.000 0.499 154 I N 1.798 122.345 120.570 -0.039 0.000 2.439 154 I HA 0.271 4.642 4.170 0.336 0.000 0.285 154 I C -0.949 175.175 176.117 0.011 0.000 1.021 154 I CA -0.810 60.474 61.300 -0.026 0.000 1.091 154 I CB 1.577 39.587 38.000 0.017 0.000 1.242 154 I HN 0.013 nan 8.210 nan 0.000 0.439 155 D N 6.713 127.127 120.400 0.023 0.000 2.229 155 D HA 0.611 5.453 4.640 0.336 0.000 0.249 155 D C -0.826 175.507 176.300 0.055 0.000 1.027 155 D CA -0.114 53.905 54.000 0.031 0.000 0.923 155 D CB 1.643 42.464 40.800 0.035 0.000 1.174 155 D HN 0.303 nan 8.370 nan 0.000 0.443 156 L N 1.808 123.067 121.223 0.060 0.000 2.333 156 L HA 0.560 5.102 4.340 0.336 0.000 0.269 156 L C 0.173 177.080 176.870 0.063 0.000 1.010 156 L CA -0.892 53.992 54.840 0.073 0.000 0.818 156 L CB 1.831 43.946 42.059 0.093 0.000 1.306 156 L HN 0.362 nan 8.230 nan 0.000 0.430 157 K N 0.399 120.835 120.400 0.060 0.000 2.512 157 K HA 0.684 5.206 4.320 0.336 0.000 0.263 157 K C -1.128 175.497 176.600 0.041 0.000 0.966 157 K CA -0.539 55.777 56.287 0.049 0.000 0.851 157 K CB 2.537 35.062 32.500 0.042 0.000 1.395 157 K HN 0.666 nan 8.250 nan 0.000 0.440 158 T N -1.579 112.997 114.554 0.036 0.000 2.950 158 T HA 0.316 4.868 4.350 0.336 0.000 0.288 158 T C 0.050 174.760 174.700 0.017 0.000 1.035 158 T CA -0.563 61.552 62.100 0.026 0.000 1.028 158 T CB 1.438 70.331 68.868 0.042 0.000 1.109 158 T HN 0.527 nan 8.240 nan 0.000 0.514 159 D N 0.026 120.430 120.400 0.007 0.000 2.327 159 D HA 0.196 5.038 4.640 0.336 0.000 0.205 159 D C 0.636 176.941 176.300 0.009 0.000 0.989 159 D CA 0.850 54.852 54.000 0.004 0.000 0.873 159 D CB 0.762 41.559 40.800 -0.005 0.000 0.955 159 D HN 0.731 nan 8.370 nan 0.000 0.515 160 T N -1.177 113.385 114.554 0.014 0.000 2.786 160 T HA 0.112 4.663 4.350 0.336 0.000 0.316 160 T C -1.012 173.703 174.700 0.025 0.000 1.503 160 T CA -0.619 61.492 62.100 0.017 0.000 1.019 160 T CB 1.388 70.265 68.868 0.014 0.000 1.415 160 T HN -0.373 nan 8.240 nan 0.000 0.496 161 D N 1.086 121.499 120.400 0.023 0.000 2.340 161 D HA 0.131 4.973 4.640 0.336 0.000 0.220 161 D C 0.289 176.602 176.300 0.022 0.000 1.039 161 D CA 0.532 54.547 54.000 0.025 0.000 0.866 161 D CB 0.503 41.316 40.800 0.020 0.000 0.913 161 D HN 0.335 nan 8.370 nan 0.000 0.523 162 Q N 0.617 120.429 119.800 0.019 0.000 2.290 162 Q HA 0.266 4.807 4.340 0.336 0.000 0.259 162 Q C -0.798 175.214 176.000 0.020 0.000 0.941 162 Q CA -0.496 55.316 55.803 0.014 0.000 0.912 162 Q CB 1.753 30.498 28.738 0.011 0.000 1.244 162 Q HN -0.205 nan 8.270 nan 0.000 0.441 163 V N 3.912 123.834 119.914 0.014 0.000 2.599 163 V HA -0.047 4.274 4.120 0.336 0.000 0.300 163 V C 0.339 176.445 176.094 0.020 0.000 1.034 163 V CA 0.015 62.328 62.300 0.022 0.000 1.115 163 V CB 0.728 32.547 31.823 -0.008 0.000 0.934 163 V HN 0.780 nan 8.190 nan 0.000 0.485 164 D N 4.445 124.863 120.400 0.031 0.000 2.426 164 D HA 0.032 4.874 4.640 0.336 0.000 0.261 164 D C 0.588 176.907 176.300 0.031 0.000 1.245 164 D CA 0.439 54.455 54.000 0.028 0.000 0.917 164 D CB 0.581 41.399 40.800 0.030 0.000 1.123 164 D HN 0.485 nan 8.370 nan 0.000 0.508 165 L N 2.786 124.029 121.223 0.033 0.000 2.769 165 L HA 0.028 4.570 4.340 0.336 0.000 0.240 165 L C 2.058 178.981 176.870 0.088 0.000 1.163 165 L CA -0.093 54.784 54.840 0.062 0.000 0.962 165 L CB 0.007 42.072 42.059 0.010 0.000 1.258 165 L HN 0.302 nan 8.230 nan 0.000 0.513 166 S N -2.025 113.713 115.700 0.063 0.000 2.555 166 S HA -0.034 4.638 4.470 0.336 0.000 0.230 166 S C 1.434 176.081 174.600 0.078 0.000 0.978 166 S CA 0.584 58.823 58.200 0.065 0.000 0.934 166 S CB -0.017 63.212 63.200 0.049 0.000 0.766 166 S HN 0.277 nan 8.310 nan 0.000 0.533 167 S N 0.330 116.076 115.700 0.076 0.000 2.602 167 S HA 0.308 4.980 4.470 0.336 0.000 0.240 167 S C -0.328 174.314 174.600 0.070 0.000 0.992 167 S CA -0.713 57.523 58.200 0.060 0.000 0.971 167 S CB -0.257 62.949 63.200 0.010 0.000 0.855 167 S HN 0.660 nan 8.310 nan 0.000 0.481 168 Y N 2.785 123.093 120.300 0.014 0.000 2.544 168 Y HA 0.164 4.915 4.550 0.337 0.000 0.330 168 Y C 0.104 176.059 175.900 0.092 0.000 1.136 168 Y CA -1.161 56.962 58.100 0.038 0.000 1.417 168 Y CB 0.014 38.490 38.460 0.027 0.000 1.229 168 Y HN 0.303 nan 8.280 nan 0.000 0.532 169 Y N 6.567 126.439 120.300 -0.714 0.000 2.846 169 Y HA 0.066 4.818 4.550 0.336 0.000 0.352 169 Y C 1.107 176.862 175.900 -0.241 0.000 1.298 169 Y CA -0.057 57.785 58.100 -0.429 0.000 1.634 169 Y CB 0.172 38.387 38.460 -0.407 0.000 1.214 169 Y HN 0.810 nan 8.280 nan 0.000 0.529 170 A N 3.616 126.236 122.820 -0.333 0.000 2.024 170 A HA -0.132 4.390 4.320 0.336 0.000 0.220 170 A C 1.796 179.092 177.584 -0.479 0.000 1.164 170 A CA 1.813 53.691 52.037 -0.265 0.000 0.643 170 A CB -0.359 18.545 19.000 -0.161 0.000 0.806 170 A HN 0.637 nan 8.150 nan 0.000 0.451 171 S N -0.238 114.763 115.700 -1.166 0.000 2.588 171 S HA 0.241 4.913 4.470 0.336 0.000 0.245 171 S C 0.551 174.779 174.600 -0.621 0.000 1.021 171 S CA 0.156 57.867 58.200 -0.814 0.000 1.006 171 S CB -0.121 62.716 63.200 -0.605 0.000 0.830 171 S HN 0.587 nan 8.310 nan 0.000 0.468 172 S N 1.635 117.078 115.700 -0.428 0.000 2.572 172 S HA 0.107 4.778 4.470 0.336 0.000 0.267 172 S C 1.393 176.005 174.600 0.020 0.000 1.361 172 S CA -0.130 58.119 58.200 0.083 0.000 1.009 172 S CB 0.466 63.770 63.200 0.173 0.000 0.888 172 S HN 0.188 nan 8.310 nan 0.000 0.553 173 K N 1.078 121.462 120.400 -0.026 0.000 2.217 173 K HA 0.031 4.553 4.320 0.336 0.000 0.202 173 K C -0.320 176.008 176.600 -0.454 0.000 1.051 173 K CA 1.036 57.138 56.287 -0.308 0.000 0.952 173 K CB -0.285 31.897 32.500 -0.530 0.000 0.736 173 K HN 0.651 nan 8.250 nan 0.000 0.453 174 Y N 1.442 121.866 120.300 0.207 0.000 2.377 174 Y HA 0.187 4.940 4.550 0.338 0.000 0.339 174 Y C 0.504 176.561 175.900 0.262 0.000 1.011 174 Y CA -1.440 56.812 58.100 0.253 0.000 1.093 174 Y CB 1.226 39.877 38.460 0.319 0.000 1.201 174 Y HN -0.001 nan 8.280 nan 0.000 0.455 175 E N 2.554 122.933 120.200 0.297 0.000 2.227 175 E HA 0.539 5.091 4.350 0.336 0.000 0.268 175 E C -1.106 175.529 176.600 0.060 0.000 0.990 175 E CA -0.809 55.681 56.400 0.150 0.000 0.856 175 E CB 1.637 31.390 29.700 0.088 0.000 1.159 175 E HN 0.361 nan 8.360 nan 0.000 0.401 176 I N 3.084 123.551 120.570 -0.171 0.000 2.315 176 I HA 0.084 4.456 4.170 0.336 0.000 0.291 176 I C 0.996 177.070 176.117 -0.072 0.000 1.006 176 I CA -0.430 60.762 61.300 -0.181 0.000 1.265 176 I CB 0.953 38.686 38.000 -0.445 0.000 1.387 176 I HN 0.743 nan 8.210 nan 0.000 0.475 177 L N 4.216 125.438 121.223 -0.002 0.000 2.221 177 L HA 0.085 4.627 4.340 0.336 0.000 0.202 177 L C 0.702 177.564 176.870 -0.013 0.000 1.074 177 L CA 0.613 55.450 54.840 -0.005 0.000 0.795 177 L CB -0.109 41.955 42.059 0.008 0.000 0.960 177 L HN 0.786 nan 8.230 nan 0.000 0.458 178 S N -1.128 114.570 115.700 -0.004 0.000 2.567 178 S HA 0.782 5.454 4.470 0.336 0.000 0.270 178 S C -1.065 173.531 174.600 -0.008 0.000 1.152 178 S CA -0.385 57.809 58.200 -0.010 0.000 0.835 178 S CB 2.468 65.668 63.200 -0.001 0.000 1.115 178 S HN 0.112 nan 8.310 nan 0.000 0.459 179 A N 1.509 124.317 122.820 -0.020 0.000 2.509 179 A HA 0.768 5.290 4.320 0.336 0.000 0.282 179 A C -0.228 177.341 177.584 -0.026 0.000 1.054 179 A CA -0.188 51.830 52.037 -0.032 0.000 0.820 179 A CB 0.710 19.676 19.000 -0.057 0.000 1.333 179 A HN 1.729 nan 8.150 nan 0.000 0.409 180 T N -0.342 114.198 114.554 -0.023 0.000 2.940 180 T HA 0.804 5.356 4.350 0.336 0.000 0.288 180 T C -0.606 174.081 174.700 -0.021 0.000 1.045 180 T CA -0.613 61.480 62.100 -0.012 0.000 1.018 180 T CB 1.673 70.540 68.868 -0.000 0.000 1.151 180 T HN 1.081 nan 8.240 nan 0.000 0.529 181 Q N 0.301 120.107 119.800 0.010 0.000 2.350 181 Q HA 0.547 5.089 4.340 0.336 0.000 0.255 181 Q C -1.661 174.371 176.000 0.054 0.000 0.951 181 Q CA -0.857 54.969 55.803 0.037 0.000 0.751 181 Q CB 1.492 30.297 28.738 0.113 0.000 1.296 181 Q HN 0.631 nan 8.270 nan 0.000 0.453 182 T N 1.885 116.469 114.554 0.051 0.000 2.848 182 T HA 0.388 4.940 4.350 0.336 0.000 0.285 182 T C -0.518 174.221 174.700 0.064 0.000 0.995 182 T CA -0.755 61.374 62.100 0.050 0.000 0.970 182 T CB 1.694 70.584 68.868 0.036 0.000 0.976 182 T HN 0.568 nan 8.240 nan 0.000 0.441 183 R N 2.572 123.110 120.500 0.063 0.000 2.538 183 R HA 0.134 4.676 4.340 0.336 0.000 0.282 183 R C -0.393 175.940 176.300 0.055 0.000 1.009 183 R CA 0.494 56.633 56.100 0.066 0.000 1.063 183 R CB 0.365 30.699 30.300 0.056 0.000 0.945 183 R HN 0.658 nan 8.270 nan 0.000 0.414 184 Q N 1.921 121.757 119.800 0.061 0.000 2.458 184 Q HA 0.454 4.996 4.340 0.336 0.000 0.282 184 Q C -1.282 174.737 176.000 0.032 0.000 1.106 184 Q CA -1.127 54.703 55.803 0.046 0.000 0.814 184 Q CB 2.752 31.521 28.738 0.052 0.000 1.425 184 Q HN 0.343 nan 8.270 nan 0.000 0.437 185 V N 1.920 121.834 119.914 0.000 0.000 2.483 185 V HA 0.364 4.686 4.120 0.336 0.000 0.295 185 V C -0.523 175.506 176.094 -0.109 0.000 1.035 185 V CA -0.515 61.749 62.300 -0.059 0.000 0.896 185 V CB 1.545 33.332 31.823 -0.060 0.000 0.986 185 V HN 0.620 nan 8.190 nan 0.000 0.447 186 Q N 2.472 122.133 119.800 -0.231 0.000 2.451 186 Q HA 0.603 5.145 4.340 0.336 0.000 0.281 186 Q C -1.427 174.175 176.000 -0.663 0.000 1.099 186 Q CA -0.796 54.786 55.803 -0.369 0.000 0.806 186 Q CB 2.772 31.219 28.738 -0.485 0.000 1.419 186 Q HN 0.817 nan 8.270 nan 0.000 0.427 187 H N -0.579 118.211 119.070 -0.466 0.000 2.622 187 H HA 0.584 5.111 4.556 -0.048 0.000 0.363 187 H C -1.116 173.825 175.328 -0.644 0.000 1.151 187 H CA -0.283 55.517 56.048 -0.413 0.000 1.184 187 H CB 1.407 31.057 29.762 -0.186 0.000 1.643 187 H HN 0.416 nan 8.280 nan 0.000 0.531 188 Y N -0.172 120.060 120.300 -0.112 0.000 2.499 188 Y HA 0.151 4.935 4.550 0.389 0.000 0.347 188 Y C 1.258 177.067 175.900 -0.152 0.000 0.987 188 Y CA -0.835 57.120 58.100 -0.241 0.000 1.044 188 Y CB 2.196 40.342 38.460 -0.524 0.000 1.245 188 Y HN 0.672 nan 8.280 nan 0.000 0.461 189 S N 0.033 115.757 115.700 0.039 0.000 2.407 189 S HA -0.275 4.397 4.470 0.336 0.000 0.235 189 S C 1.884 176.479 174.600 -0.008 0.000 1.036 189 S CA 1.794 59.994 58.200 -0.000 0.000 1.013 189 S CB -0.582 62.607 63.200 -0.018 0.000 0.820 189 S HN 0.913 nan 8.310 nan 0.000 0.476 190 C N -0.079 119.201 119.300 -0.033 0.000 2.448 190 C HA 0.322 4.984 4.460 0.336 0.000 0.280 190 C C 0.957 175.956 174.990 0.014 0.000 1.398 190 C CA -1.398 57.599 59.018 -0.035 0.000 1.774 190 C CB -1.761 25.922 27.740 -0.095 0.000 1.888 190 C HN 0.525 nan 8.230 nan 0.000 0.519 191 C N 0.087 119.417 119.300 0.050 0.000 2.985 191 C HA 0.479 5.141 4.460 0.336 0.000 0.332 191 C C -1.489 173.588 174.990 0.145 0.000 1.164 191 C CA -0.532 58.555 59.018 0.116 0.000 1.347 191 C CB 1.630 29.491 27.740 0.201 0.000 1.764 191 C HN 0.233 nan 8.230 nan 0.000 0.489 192 P HA 0.006 nan 4.420 nan 0.000 0.227 192 P C 0.040 177.482 177.300 0.237 0.000 1.161 192 P CA 0.954 64.148 63.100 0.157 0.000 0.788 192 P CB 0.304 32.075 31.700 0.118 0.000 0.822 193 E N 2.636 122.956 120.200 0.200 0.000 2.413 193 E HA 0.111 4.663 4.350 0.336 0.000 0.263 193 E C -2.055 174.527 176.600 -0.029 0.000 1.015 193 E CA -1.642 54.788 56.400 0.051 0.000 0.916 193 E CB -0.551 29.136 29.700 -0.022 0.000 0.947 193 E HN 0.315 nan 8.360 nan 0.000 0.440 194 P HA 0.021 nan 4.420 nan 0.000 0.276 194 P C -1.195 175.900 177.300 -0.342 0.000 1.230 194 P CA 0.121 62.896 63.100 -0.543 0.000 0.776 194 P CB 0.347 31.772 31.700 -0.458 0.000 0.888 195 Y N 2.134 122.200 120.300 -0.391 0.000 2.420 195 Y HA 0.383 5.119 4.550 0.310 0.000 0.334 195 Y C 0.759 176.609 175.900 -0.083 0.000 1.094 195 Y CA -1.167 56.852 58.100 -0.136 0.000 1.126 195 Y CB 1.413 39.907 38.460 0.056 0.000 1.217 195 Y HN 0.160 nan 8.280 nan 0.000 0.462 196 I N 3.597 124.241 120.570 0.123 0.000 2.412 196 I HA 0.234 4.606 4.170 0.336 0.000 0.296 196 I C -0.313 175.928 176.117 0.206 0.000 0.987 196 I CA -1.297 60.065 61.300 0.103 0.000 1.180 196 I CB 1.128 39.156 38.000 0.047 0.000 1.340 196 I HN 0.653 nan 8.210 nan 0.000 0.455 197 D N 5.029 125.539 120.400 0.184 0.000 2.523 197 D HA 0.481 5.323 4.640 0.336 0.000 0.236 197 D C -1.236 175.153 176.300 0.148 0.000 1.094 197 D CA -0.486 53.625 54.000 0.186 0.000 0.942 197 D CB 2.732 43.663 40.800 0.217 0.000 1.447 197 D HN 0.117 nan 8.370 nan 0.000 0.479 198 V N 1.416 121.438 119.914 0.180 0.000 2.370 198 V HA 0.224 4.546 4.120 0.336 0.000 0.283 198 V C -0.070 176.129 176.094 0.176 0.000 1.023 198 V CA -0.797 61.615 62.300 0.187 0.000 0.857 198 V CB 0.882 32.858 31.823 0.256 0.000 0.985 198 V HN 0.542 nan 8.190 nan 0.000 0.443 199 N N 4.067 122.824 118.700 0.096 0.000 2.414 199 N HA 0.321 5.263 4.740 0.336 0.000 0.256 199 N C -0.865 174.637 175.510 -0.014 0.000 1.029 199 N CA -0.374 52.700 53.050 0.040 0.000 0.948 199 N CB 1.178 39.686 38.487 0.035 0.000 1.102 199 N HN 0.582 nan 8.380 nan 0.000 0.496 200 L N 5.225 126.395 121.223 -0.090 0.000 2.260 200 L HA 0.468 5.010 4.340 0.336 0.000 0.289 200 L C -1.184 175.610 176.870 -0.126 0.000 1.057 200 L CA -0.408 54.309 54.840 -0.205 0.000 0.811 200 L CB 0.784 42.571 42.059 -0.454 0.000 1.184 200 L HN 0.275 nan 8.230 nan 0.000 0.429 201 V N 6.205 126.077 119.914 -0.070 0.000 2.384 201 V HA 0.540 4.862 4.120 0.336 0.000 0.287 201 V C -0.421 175.677 176.094 0.007 0.000 1.020 201 V CA -0.608 61.687 62.300 -0.007 0.000 0.850 201 V CB 1.708 33.538 31.823 0.012 0.000 0.987 201 V HN 0.500 nan 8.190 nan 0.000 0.436 202 V N 5.306 125.260 119.914 0.066 0.000 2.483 202 V HA 0.454 4.775 4.120 0.336 0.000 0.297 202 V C -0.146 176.090 176.094 0.236 0.000 1.027 202 V CA -0.987 61.374 62.300 0.103 0.000 0.855 202 V CB 1.979 33.846 31.823 0.073 0.000 0.995 202 V HN 0.770 nan 8.190 nan 0.000 0.424 203 K N 5.288 125.797 120.400 0.181 0.000 2.240 203 K HA 0.709 5.231 4.320 0.336 0.000 0.271 203 K C -0.941 175.807 176.600 0.247 0.000 1.018 203 K CA -0.180 56.203 56.287 0.160 0.000 0.874 203 K CB 1.446 33.971 32.500 0.041 0.000 1.098 203 K HN 0.651 nan 8.250 nan 0.000 0.458 204 F N 0.158 120.100 119.950 -0.013 0.000 2.726 204 F HA 0.694 5.422 4.527 0.335 0.000 0.324 204 F C -0.830 174.997 175.800 0.045 0.000 1.140 204 F CA -1.463 56.539 58.000 0.004 0.000 0.964 204 F CB 1.348 40.352 39.000 0.007 0.000 1.399 204 F HN 0.456 nan 8.300 nan 0.000 0.491 205 R N -0.420 120.224 120.500 0.239 0.000 2.709 205 R HA 0.347 4.889 4.340 0.336 0.000 0.270 205 R C -1.911 174.585 176.300 0.326 0.000 1.038 205 R CA -0.987 55.201 56.100 0.147 0.000 0.872 205 R CB 1.316 31.629 30.300 0.022 0.000 1.259 205 R HN 0.767 nan 8.270 nan 0.000 0.473 206 E N 1.709 122.071 120.200 0.269 0.000 2.502 206 E HA -0.036 4.516 4.350 0.336 0.000 0.261 206 E C -0.390 176.242 176.600 0.053 0.000 0.974 206 E CA 0.239 56.717 56.400 0.130 0.000 0.936 206 E CB 0.654 30.395 29.700 0.069 0.000 0.926 206 E HN 0.223 nan 8.360 nan 0.000 0.459 207 R N 2.463 122.957 120.500 -0.009 0.000 2.537 207 R HA 0.018 4.560 4.340 0.336 0.000 0.280 207 R C 0.260 176.552 176.300 -0.013 0.000 1.058 207 R CA -0.393 55.705 56.100 -0.003 0.000 1.057 207 R CB 0.449 30.734 30.300 -0.025 0.000 0.973 207 R HN 0.323 nan 8.270 nan 0.000 0.438 208 R N 0.000 120.498 120.500 -0.004 0.000 2.786 208 R HA 0.000 4.542 4.340 0.336 0.000 0.208 208 R CA 0.000 56.096 56.100 -0.008 0.000 0.921 208 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535