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 2q5r_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHXILTLTLN PSVDISYPLT ALKLDDVNRV QEVSKTAGGK GLNVTRVLAQ DATA SEQUENCE VGEPVLASGF IGGELGQFIA KKLDHADIKH AFYNIKGETR NCIAILHEGQ DATA SEQUENCE QTEILEQGPE IDNQEAAGFI KHFEQLLEKV EAVAISGSLP KGLNQDYYAQ DATA SEQUENCE IIERCQNKGV PVILDCSGAT LQTVLENPYK PTVIKPNISE LYQLLNQPLD DATA SEQUENCE ESLESLKQAV SQPLFEGIEW IIVSLGAQGA FAKHNHTFYR VNIPTISVLN DATA SEQUENCE PVGSGDSTVA GITSAILNHE NDHDLLKKAN TLGXLNAQEA QTGYVNLNNY DATA SEQUENCE DDLFNQIEVL EV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.619 174.600 0.031 0.000 1.055 -1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 -1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 3 L N 6.373 127.561 121.223 -0.059 0.000 2.264 3 L HA 0.682 5.026 4.340 0.005 0.000 0.289 3 L C 0.289 177.179 176.870 0.033 0.000 1.044 3 L CA 0.356 55.184 54.840 -0.021 0.000 0.807 3 L CB 1.269 43.308 42.059 -0.033 0.000 1.192 3 L HN 0.715 nan 8.230 nan 0.000 0.425 4 T N 2.939 117.521 114.554 0.047 0.000 2.875 4 T HA 0.657 5.010 4.350 0.005 0.000 0.284 4 T C -0.478 174.313 174.700 0.151 0.000 0.995 4 T CA -0.769 61.381 62.100 0.082 0.000 1.060 4 T CB 1.287 70.195 68.868 0.068 0.000 0.967 4 T HN 0.363 nan 8.240 nan 0.000 0.476 5 L N 2.862 124.187 121.223 0.170 0.000 2.325 5 L HA 0.527 4.871 4.340 0.005 0.000 0.281 5 L C 0.112 177.101 176.870 0.199 0.000 1.004 5 L CA -0.223 54.755 54.840 0.229 0.000 0.823 5 L CB 1.937 44.141 42.059 0.242 0.000 1.236 5 L HN 0.968 nan 8.230 nan 0.000 0.415 6 T N 4.946 119.636 114.554 0.227 0.000 3.241 6 T HA 0.312 4.665 4.350 0.005 0.000 0.387 6 T C 1.479 176.273 174.700 0.157 0.000 1.451 6 T CA -0.351 61.865 62.100 0.193 0.000 1.363 6 T CB 0.329 69.322 68.868 0.208 0.000 1.074 6 T HN 0.370 nan 8.240 nan 0.000 0.598 7 L N 1.016 122.327 121.223 0.147 0.000 2.275 7 L HA 0.100 4.443 4.340 0.005 0.000 0.215 7 L C 1.089 178.056 176.870 0.162 0.000 1.119 7 L CA 0.900 55.819 54.840 0.132 0.000 0.790 7 L CB -0.013 42.139 42.059 0.154 0.000 0.919 7 L HN 0.398 nan 8.230 nan 0.000 0.443 8 N N -0.037 118.723 118.700 0.100 0.000 2.790 8 N HA 0.236 4.979 4.740 0.005 0.000 0.256 8 N C -2.491 173.036 175.510 0.028 0.000 1.409 8 N CA -1.566 51.512 53.050 0.046 0.000 0.799 8 N CB 0.982 39.482 38.487 0.022 0.000 1.170 8 N HN -0.084 nan 8.380 nan 0.000 0.507 9 P HA 0.394 nan 4.420 nan 0.000 0.279 9 P C -0.827 176.455 177.300 -0.030 0.000 1.282 9 P CA -0.303 62.787 63.100 -0.017 0.000 0.788 9 P CB 0.952 32.601 31.700 -0.085 0.000 1.139 10 S N -2.143 113.543 115.700 -0.024 0.000 2.579 10 S HA 0.400 4.873 4.470 0.005 0.000 0.272 10 S C -0.763 173.830 174.600 -0.012 0.000 1.141 10 S CA -0.837 57.348 58.200 -0.025 0.000 0.843 10 S CB 0.830 64.020 63.200 -0.016 0.000 1.122 10 S HN 0.126 nan 8.310 nan 0.000 0.468 11 V N 2.590 122.491 119.914 -0.022 0.000 2.338 11 V HA 0.256 4.379 4.120 0.005 0.000 0.255 11 V C -0.549 175.516 176.094 -0.049 0.000 1.082 11 V CA -0.355 61.937 62.300 -0.015 0.000 0.951 11 V CB -0.176 31.593 31.823 -0.090 0.000 1.102 11 V HN 0.797 nan 8.190 nan 0.000 0.489 12 D N 5.242 125.628 120.400 -0.023 0.000 2.343 12 D HA 0.358 5.001 4.640 0.005 0.000 0.255 12 D C 0.030 176.270 176.300 -0.100 0.000 1.187 12 D CA 0.262 54.234 54.000 -0.047 0.000 0.875 12 D CB 1.329 42.117 40.800 -0.021 0.000 1.136 12 D HN 0.376 nan 8.370 nan 0.000 0.469 13 I N 1.039 121.512 120.570 -0.161 0.000 2.377 13 I HA 0.200 4.373 4.170 0.005 0.000 0.293 13 I C 0.403 176.298 176.117 -0.369 0.000 0.987 13 I CA -0.651 60.461 61.300 -0.313 0.000 1.185 13 I CB 1.676 39.423 38.000 -0.421 0.000 1.341 13 I HN 0.106 nan 8.210 nan 0.000 0.455 14 S N 5.821 121.279 115.700 -0.403 0.000 2.596 14 S HA 0.508 4.981 4.470 0.005 0.000 0.318 14 S C -1.222 173.201 174.600 -0.295 0.000 1.097 14 S CA -0.414 57.629 58.200 -0.260 0.000 1.080 14 S CB 0.337 63.468 63.200 -0.115 0.000 0.991 14 S HN 0.366 nan 8.310 nan 0.000 0.471 15 Y N 5.663 125.970 120.300 0.013 0.000 2.721 15 Y HA 0.374 4.924 4.550 0.001 0.000 0.328 15 Y C -2.154 173.762 175.900 0.027 0.000 1.003 15 Y CA -2.606 55.501 58.100 0.012 0.000 1.275 15 Y CB 1.099 39.560 38.460 0.001 0.000 1.097 15 Y HN 0.488 nan 8.280 nan 0.000 0.514 16 P HA 0.207 nan 4.420 nan 0.000 0.281 16 P C -0.626 176.739 177.300 0.109 0.000 1.286 16 P CA 0.245 63.411 63.100 0.111 0.000 0.772 16 P CB 1.249 32.990 31.700 0.068 0.000 0.862 17 L N 2.688 123.978 121.223 0.111 0.000 2.323 17 L HA 0.412 4.756 4.340 0.005 0.000 0.265 17 L C 2.053 178.971 176.870 0.080 0.000 1.012 17 L CA -0.605 54.285 54.840 0.082 0.000 0.820 17 L CB 1.918 44.013 42.059 0.060 0.000 1.334 17 L HN 0.274 nan 8.230 nan 0.000 0.427 18 T N -1.588 112.998 114.554 0.054 0.000 2.770 18 T HA 0.185 4.538 4.350 0.005 0.000 0.258 18 T C 0.548 175.285 174.700 0.062 0.000 1.039 18 T CA 0.605 62.734 62.100 0.048 0.000 1.143 18 T CB 0.108 68.994 68.868 0.030 0.000 0.866 18 T HN 0.580 nan 8.240 nan 0.000 0.428 19 A N 0.771 123.622 122.820 0.051 0.000 2.422 19 A HA 0.702 5.026 4.320 0.005 0.000 0.302 19 A C -1.198 176.391 177.584 0.008 0.000 1.041 19 A CA -0.906 51.167 52.037 0.059 0.000 0.708 19 A CB 1.424 20.445 19.000 0.035 0.000 1.257 19 A HN 0.413 nan 8.150 nan 0.000 0.414 20 L N 1.991 123.190 121.223 -0.041 0.000 2.295 20 L HA 0.382 4.725 4.340 0.005 0.000 0.288 20 L C -0.102 176.690 176.870 -0.130 0.000 1.079 20 L CA 0.283 54.999 54.840 -0.206 0.000 0.830 20 L CB -0.047 41.624 42.059 -0.646 0.000 1.200 20 L HN 0.557 nan 8.230 nan 0.000 0.438 21 K N 6.507 126.851 120.400 -0.094 0.000 2.263 21 K HA 0.370 4.693 4.320 0.005 0.000 0.282 21 K C -0.726 175.828 176.600 -0.076 0.000 1.089 21 K CA -0.354 55.893 56.287 -0.065 0.000 0.907 21 K CB 0.630 33.102 32.500 -0.047 0.000 1.148 21 K HN 0.592 nan 8.250 nan 0.000 0.470 22 L N 2.388 123.571 121.223 -0.067 0.000 2.417 22 L HA 0.052 4.395 4.340 0.005 0.000 0.268 22 L C 0.837 177.678 176.870 -0.047 0.000 1.158 22 L CA 0.043 54.846 54.840 -0.062 0.000 0.819 22 L CB 0.220 42.249 42.059 -0.049 0.000 1.112 22 L HN 0.756 nan 8.230 nan 0.000 0.458 23 D N -0.126 120.246 120.400 -0.047 0.000 3.076 23 D HA -0.208 4.435 4.640 0.005 0.000 0.218 23 D C -0.445 175.831 176.300 -0.039 0.000 1.156 23 D CA 1.265 55.242 54.000 -0.038 0.000 0.921 23 D CB -0.458 40.325 40.800 -0.029 0.000 1.113 23 D HN 0.750 nan 8.370 nan 0.000 0.418 24 D N -1.907 118.464 120.400 -0.049 0.000 2.559 24 D HA 0.499 5.142 4.640 0.005 0.000 0.250 24 D C -0.789 175.475 176.300 -0.060 0.000 1.135 24 D CA -0.574 53.397 54.000 -0.047 0.000 0.955 24 D CB 1.922 42.697 40.800 -0.042 0.000 1.442 24 D HN -0.124 nan 8.370 nan 0.000 0.471 25 V N 2.634 122.515 119.914 -0.055 0.000 2.488 25 V HA 0.306 4.429 4.120 0.005 0.000 0.277 25 V C -0.057 175.994 176.094 -0.071 0.000 1.046 25 V CA -0.350 61.910 62.300 -0.066 0.000 0.986 25 V CB 0.719 32.510 31.823 -0.053 0.000 0.989 25 V HN 0.390 nan 8.190 nan 0.000 0.475 26 N N 5.949 124.591 118.700 -0.097 0.000 2.476 26 N HA 0.385 5.128 4.740 0.005 0.000 0.257 26 N C -0.477 174.969 175.510 -0.106 0.000 0.970 26 N CA -0.571 52.419 53.050 -0.100 0.000 0.938 26 N CB 1.792 40.202 38.487 -0.128 0.000 1.144 26 N HN 0.549 nan 8.380 nan 0.000 0.500 27 R N 0.882 121.340 120.500 -0.069 0.000 2.357 27 R HA 0.485 4.829 4.340 0.005 0.000 0.296 27 R C -0.397 175.880 176.300 -0.039 0.000 1.052 27 R CA -0.501 55.566 56.100 -0.055 0.000 0.988 27 R CB 1.705 31.986 30.300 -0.033 0.000 1.025 27 R HN 0.210 nan 8.270 nan 0.000 0.469 28 V N 2.387 122.285 119.914 -0.026 0.000 2.962 28 V HA 0.183 4.306 4.120 0.005 0.000 0.313 28 V C -0.721 175.401 176.094 0.047 0.000 1.099 28 V CA -0.282 62.033 62.300 0.025 0.000 0.971 28 V CB 2.292 34.154 31.823 0.064 0.000 1.028 28 V HN 0.830 nan 8.190 nan 0.000 0.430 29 Q N 1.697 121.531 119.800 0.056 0.000 2.527 29 Q HA 0.363 4.707 4.340 0.005 0.000 0.252 29 Q C -0.144 175.887 176.000 0.052 0.000 0.827 29 Q CA 0.248 56.078 55.803 0.046 0.000 0.979 29 Q CB 0.646 29.403 28.738 0.030 0.000 1.248 29 Q HN 0.780 nan 8.270 nan 0.000 0.578 30 E N 1.303 121.537 120.200 0.056 0.000 1.986 30 E HA 0.317 4.671 4.350 0.005 0.000 0.264 30 E C -1.220 175.414 176.600 0.056 0.000 1.023 30 E CA -0.197 56.231 56.400 0.046 0.000 0.834 30 E CB 1.267 30.989 29.700 0.036 0.000 1.111 30 E HN -0.079 nan 8.360 nan 0.000 0.417 31 V N 2.213 122.154 119.914 0.044 0.000 2.495 31 V HA 0.230 4.354 4.120 0.005 0.000 0.298 31 V C -0.033 176.041 176.094 -0.035 0.000 1.031 31 V CA -0.678 61.624 62.300 0.004 0.000 0.871 31 V CB 1.906 33.748 31.823 0.032 0.000 0.988 31 V HN 0.457 nan 8.190 nan 0.000 0.432 32 S N 5.203 120.855 115.700 -0.079 0.000 2.433 32 S HA 0.589 5.062 4.470 0.005 0.000 0.310 32 S C -0.613 173.942 174.600 -0.076 0.000 1.097 32 S CA -0.699 57.471 58.200 -0.050 0.000 1.103 32 S CB 0.348 63.524 63.200 -0.039 0.000 0.992 32 S HN 0.705 nan 8.310 nan 0.000 0.469 33 K N 3.311 123.709 120.400 -0.003 0.000 2.413 33 K HA 0.528 4.851 4.320 0.005 0.000 0.257 33 K C -0.639 176.076 176.600 0.191 0.000 0.946 33 K CA -0.689 55.614 56.287 0.027 0.000 0.823 33 K CB 1.927 34.396 32.500 -0.052 0.000 1.109 33 K HN 0.756 nan 8.250 nan 0.000 0.427 34 T N -1.898 112.749 114.554 0.156 0.000 2.883 34 T HA 0.606 4.960 4.350 0.005 0.000 0.296 34 T C -0.464 174.325 174.700 0.147 0.000 1.117 34 T CA -1.102 61.082 62.100 0.140 0.000 1.006 34 T CB 1.680 70.581 68.868 0.056 0.000 1.191 34 T HN 0.456 nan 8.240 nan 0.000 0.508 35 A N 0.818 123.685 122.820 0.079 0.000 2.410 35 A HA 0.648 4.972 4.320 0.005 0.000 0.292 35 A C 0.767 178.378 177.584 0.045 0.000 1.232 35 A CA -0.046 52.022 52.037 0.051 0.000 0.893 35 A CB -0.912 18.092 19.000 0.006 0.000 1.131 35 A HN 1.238 nan 8.150 nan 0.000 0.530 36 G N 0.669 109.491 108.800 0.036 0.000 2.471 36 G HA2 0.788 4.751 3.960 0.005 0.000 0.332 36 G HA3 0.788 4.751 3.960 0.005 0.000 0.332 36 G C 0.114 175.035 174.900 0.034 0.000 1.176 36 G CA -0.328 44.792 45.100 0.032 0.000 0.949 36 G HN 2.016 nan 8.290 nan 0.000 0.488 37 G N -0.645 108.179 108.800 0.041 0.000 2.627 37 G HA2 -0.044 3.919 3.960 0.005 0.000 0.680 37 G HA3 -0.044 3.919 3.960 0.005 0.000 0.680 37 G C 0.416 175.353 174.900 0.062 0.000 1.341 37 G CA -0.036 45.095 45.100 0.051 0.000 0.835 37 G HN 0.707 nan 8.290 nan 0.000 0.643 38 K N 0.549 120.987 120.400 0.063 0.000 2.044 38 K HA -0.137 4.187 4.320 0.005 0.000 0.210 38 K C 2.733 179.374 176.600 0.067 0.000 1.049 38 K CA 2.058 58.382 56.287 0.062 0.000 0.927 38 K CB -0.178 32.359 32.500 0.061 0.000 0.713 38 K HN 0.742 nan 8.250 nan 0.000 0.443 39 G N 1.116 109.966 108.800 0.084 0.000 2.432 39 G HA2 -0.194 3.769 3.960 0.005 0.000 0.219 39 G HA3 -0.194 3.769 3.960 0.005 0.000 0.219 39 G C 1.447 176.406 174.900 0.099 0.000 1.135 39 G CA 0.463 45.619 45.100 0.093 0.000 0.767 39 G HN 0.097 nan 8.290 nan 0.000 0.550 40 L N 0.345 121.633 121.223 0.108 0.000 2.156 40 L HA -0.022 4.321 4.340 0.005 0.000 0.208 40 L C 2.599 179.517 176.870 0.080 0.000 1.095 40 L CA 0.528 55.433 54.840 0.108 0.000 0.770 40 L CB -0.377 41.749 42.059 0.112 0.000 0.914 40 L HN 0.115 nan 8.230 nan 0.000 0.439 41 N N 0.007 118.749 118.700 0.069 0.000 2.120 41 N HA -0.141 4.603 4.740 0.005 0.000 0.188 41 N C 1.928 177.467 175.510 0.049 0.000 1.024 41 N CA 1.181 54.267 53.050 0.061 0.000 0.852 41 N CB -0.576 37.946 38.487 0.058 0.000 1.003 41 N HN 0.077 nan 8.380 nan 0.000 0.424 42 V N 1.314 121.254 119.914 0.043 0.000 2.282 42 V HA -0.260 3.864 4.120 0.005 0.000 0.249 42 V C 2.229 178.336 176.094 0.021 0.000 1.057 42 V CA 2.059 64.375 62.300 0.026 0.000 1.032 42 V CB -1.193 30.645 31.823 0.024 0.000 0.645 42 V HN 0.362 nan 8.190 nan 0.000 0.447 43 T N -0.306 114.270 114.554 0.037 0.000 2.652 43 T HA -0.250 4.104 4.350 0.005 0.000 0.267 43 T C 2.061 176.777 174.700 0.027 0.000 1.039 43 T CA 1.840 63.960 62.100 0.034 0.000 1.153 43 T CB -0.312 68.592 68.868 0.060 0.000 0.863 43 T HN 0.401 nan 8.240 nan 0.000 0.428 44 R N 0.253 120.779 120.500 0.043 0.000 2.083 44 R HA -0.071 4.272 4.340 0.005 0.000 0.237 44 R C 2.565 178.877 176.300 0.021 0.000 1.137 44 R CA 1.212 57.340 56.100 0.046 0.000 0.951 44 R CB -0.791 29.553 30.300 0.074 0.000 0.851 44 R HN 0.251 nan 8.270 nan 0.000 0.434 45 V N 1.440 121.359 119.914 0.010 0.000 2.343 45 V HA -0.226 3.897 4.120 0.005 0.000 0.247 45 V C 2.300 178.367 176.094 -0.045 0.000 1.051 45 V CA 1.596 63.880 62.300 -0.028 0.000 1.036 45 V CB -0.416 31.395 31.823 -0.020 0.000 0.654 45 V HN 0.302 nan 8.190 nan 0.000 0.451 46 L N 0.053 121.257 121.223 -0.033 0.000 2.131 46 L HA -0.155 4.188 4.340 0.005 0.000 0.210 46 L C 2.635 179.476 176.870 -0.049 0.000 1.092 46 L CA 1.474 56.286 54.840 -0.047 0.000 0.759 46 L CB -0.652 41.382 42.059 -0.042 0.000 0.903 46 L HN 0.375 nan 8.230 nan 0.000 0.435 47 A N -0.967 121.835 122.820 -0.031 0.000 1.968 47 A HA -0.175 4.148 4.320 0.005 0.000 0.217 47 A C 2.215 179.777 177.584 -0.037 0.000 1.169 47 A CA 0.964 52.986 52.037 -0.025 0.000 0.638 47 A CB -0.262 18.738 19.000 -0.000 0.000 0.812 47 A HN 0.420 nan 8.150 nan 0.000 0.446 48 Q N -0.325 119.445 119.800 -0.050 0.000 2.050 48 Q HA -0.127 4.216 4.340 0.005 0.000 0.202 48 Q C 2.047 177.982 176.000 -0.109 0.000 0.980 48 Q CA 1.795 57.549 55.803 -0.082 0.000 0.840 48 Q CB -0.336 28.325 28.738 -0.128 0.000 0.898 48 Q HN 0.490 nan 8.270 nan 0.000 0.424 49 V N -0.304 119.537 119.914 -0.122 0.000 2.867 49 V HA -0.119 4.004 4.120 0.005 0.000 0.260 49 V C 1.393 177.413 176.094 -0.123 0.000 1.099 49 V CA 1.435 63.641 62.300 -0.155 0.000 1.122 49 V CB -0.660 31.070 31.823 -0.155 0.000 0.708 49 V HN 0.706 nan 8.190 nan 0.000 0.490 50 G N 0.073 108.821 108.800 -0.087 0.000 2.130 50 G HA2 -0.178 3.786 3.960 0.005 0.000 0.216 50 G HA3 -0.178 3.786 3.960 0.005 0.000 0.216 50 G C -0.147 174.720 174.900 -0.054 0.000 0.999 50 G CA -0.135 44.926 45.100 -0.065 0.000 0.686 50 G HN 0.462 nan 8.290 nan 0.000 0.515 51 E N 0.790 120.953 120.200 -0.062 0.000 2.313 51 E HA 0.359 4.712 4.350 0.005 0.000 0.276 51 E C -2.336 174.229 176.600 -0.059 0.000 1.031 51 E CA -1.855 54.507 56.400 -0.063 0.000 0.857 51 E CB 0.987 30.637 29.700 -0.083 0.000 1.040 51 E HN 0.141 nan 8.360 nan 0.000 0.408 52 P HA 0.031 nan 4.420 nan 0.000 0.266 52 P C -0.686 176.567 177.300 -0.079 0.000 1.215 52 P CA 0.181 63.246 63.100 -0.059 0.000 0.763 52 P CB 0.531 32.198 31.700 -0.054 0.000 0.806 53 V N 5.430 125.308 119.914 -0.060 0.000 2.971 53 V HA 0.665 4.788 4.120 0.005 0.000 0.309 53 V C -1.663 174.399 176.094 -0.053 0.000 1.130 53 V CA -0.949 61.316 62.300 -0.058 0.000 0.964 53 V CB 2.437 34.235 31.823 -0.042 0.000 1.029 53 V HN 0.289 nan 8.190 nan 0.000 0.427 54 L N 5.487 126.674 121.223 -0.059 0.000 2.438 54 L HA 0.961 5.304 4.340 0.005 0.000 0.270 54 L C -0.192 176.639 176.870 -0.064 0.000 0.972 54 L CA 0.040 54.836 54.840 -0.073 0.000 0.831 54 L CB 1.731 43.733 42.059 -0.095 0.000 1.273 54 L HN 0.901 nan 8.230 nan 0.000 0.405 55 A N 3.348 126.111 122.820 -0.096 0.000 2.301 55 A HA 0.845 5.169 4.320 0.005 0.000 0.312 55 A C -0.259 177.130 177.584 -0.324 0.000 1.182 55 A CA -0.079 51.889 52.037 -0.115 0.000 0.826 55 A CB 1.163 20.132 19.000 -0.052 0.000 1.134 55 A HN 0.776 nan 8.150 nan 0.000 0.501 56 S N 0.483 116.142 115.700 -0.068 0.000 2.794 56 S HA 0.940 5.413 4.470 0.005 0.000 0.299 56 S C -0.015 174.860 174.600 0.459 0.000 1.179 56 S CA 0.494 58.744 58.200 0.083 0.000 0.838 56 S CB 1.457 64.826 63.200 0.281 0.000 1.206 56 S HN 2.620 nan 8.310 nan 0.000 0.523 57 G N 0.259 109.376 108.800 0.528 0.000 2.293 57 G HA2 0.160 4.123 3.960 0.005 0.000 0.282 57 G HA3 0.160 4.123 3.960 0.005 0.000 0.282 57 G C -1.848 173.033 174.900 -0.032 0.000 1.299 57 G CA -0.758 44.418 45.100 0.126 0.000 1.018 57 G HN 0.659 nan 8.290 nan 0.000 0.478 58 F N 0.871 120.822 119.950 0.002 0.000 2.450 58 F HA 0.787 5.317 4.527 0.005 0.000 0.332 58 F C 0.939 176.660 175.800 -0.132 0.000 1.093 58 F CA -0.598 57.386 58.000 -0.027 0.000 1.003 58 F CB 1.899 40.832 39.000 -0.111 0.000 1.151 58 F HN 0.612 nan 8.300 nan 0.000 0.474 59 I N -0.103 120.513 120.570 0.077 0.000 2.865 59 I HA 1.020 5.194 4.170 0.005 0.000 0.302 59 I C -0.709 175.396 176.117 -0.020 0.000 1.140 59 I CA -0.864 60.381 61.300 -0.091 0.000 1.021 59 I CB 2.363 40.188 38.000 -0.292 0.000 1.233 59 I HN 0.620 nan 8.210 nan 0.000 0.427 60 G N 1.640 110.412 108.800 -0.047 0.000 2.667 60 G HA2 0.671 4.634 3.960 0.005 0.000 0.298 60 G HA3 0.671 4.634 3.960 0.005 0.000 0.298 60 G C -0.223 174.655 174.900 -0.035 0.000 1.377 60 G CA -0.381 44.699 45.100 -0.034 0.000 0.964 60 G HN 1.473 nan 8.290 nan 0.000 0.493 61 G N 1.172 109.957 108.800 -0.025 0.000 2.641 61 G HA2 -0.209 3.754 3.960 0.005 0.000 0.254 61 G HA3 -0.209 3.754 3.960 0.005 0.000 0.254 61 G C 0.830 175.724 174.900 -0.009 0.000 1.315 61 G CA 0.783 45.872 45.100 -0.018 0.000 0.907 61 G HN 0.881 nan 8.290 nan 0.000 0.572 62 E N -0.231 119.966 120.200 -0.005 0.000 2.118 62 E HA -0.043 4.310 4.350 0.005 0.000 0.195 62 E C 2.682 179.298 176.600 0.027 0.000 0.992 62 E CA 1.595 58.002 56.400 0.011 0.000 0.804 62 E CB -0.181 29.520 29.700 0.002 0.000 0.741 62 E HN 0.482 nan 8.360 nan 0.000 0.458 63 L N -0.263 120.958 121.223 -0.004 0.000 2.291 63 L HA -0.008 4.335 4.340 0.005 0.000 0.214 63 L C 2.286 179.167 176.870 0.019 0.000 1.120 63 L CA 0.937 55.778 54.840 0.002 0.000 0.799 63 L CB -0.536 41.491 42.059 -0.053 0.000 0.925 63 L HN 0.262 nan 8.230 nan 0.000 0.446 64 G N -1.033 107.753 108.800 -0.024 0.000 2.394 64 G HA2 -0.198 3.766 3.960 0.005 0.000 0.215 64 G HA3 -0.198 3.766 3.960 0.005 0.000 0.215 64 G C 1.519 176.389 174.900 -0.051 0.000 1.165 64 G CA 0.071 45.125 45.100 -0.077 0.000 0.784 64 G HN 0.212 nan 8.290 nan 0.000 0.535 65 Q N -0.346 119.457 119.800 0.006 0.000 2.167 65 Q HA -0.006 4.337 4.340 0.005 0.000 0.202 65 Q C 2.112 178.122 176.000 0.018 0.000 0.970 65 Q CA 0.506 56.320 55.803 0.019 0.000 0.855 65 Q CB -0.455 28.305 28.738 0.037 0.000 0.911 65 Q HN 0.561 nan 8.270 nan 0.000 0.438 66 F N 1.069 120.969 119.950 -0.085 0.000 2.134 66 F HA -0.186 4.341 4.527 0.000 0.000 0.299 66 F C 2.000 177.724 175.800 -0.128 0.000 1.097 66 F CA 1.045 58.985 58.000 -0.099 0.000 1.264 66 F CB -0.147 38.802 39.000 -0.086 0.000 1.001 66 F HN -0.036 nan 8.300 nan 0.000 0.479 67 I N 0.105 120.652 120.570 -0.037 0.000 2.142 67 I HA -0.341 3.832 4.170 0.005 0.000 0.240 67 I C 2.730 178.707 176.117 -0.234 0.000 1.078 67 I CA 1.278 62.489 61.300 -0.148 0.000 1.343 67 I CB -1.061 36.829 38.000 -0.183 0.000 1.046 67 I HN 0.233 nan 8.210 nan 0.000 0.405 68 A N 0.640 123.319 122.820 -0.235 0.000 1.917 68 A HA -0.292 4.031 4.320 0.005 0.000 0.219 68 A C 2.414 179.871 177.584 -0.212 0.000 1.182 68 A CA 2.076 53.913 52.037 -0.333 0.000 0.633 68 A CB -0.611 18.325 19.000 -0.107 0.000 0.819 68 A HN 0.359 nan 8.150 nan 0.000 0.448 69 K N -0.633 119.622 120.400 -0.241 0.000 2.026 69 K HA -0.175 4.149 4.320 0.005 0.000 0.208 69 K C 1.934 178.205 176.600 -0.549 0.000 1.048 69 K CA 1.418 57.501 56.287 -0.341 0.000 0.929 69 K CB -0.133 32.119 32.500 -0.413 0.000 0.713 69 K HN 0.201 nan 8.250 nan 0.000 0.439 70 K N 0.938 120.973 120.400 -0.609 0.000 2.103 70 K HA -0.131 4.193 4.320 0.005 0.000 0.207 70 K C 2.171 178.655 176.600 -0.193 0.000 1.048 70 K CA 1.119 57.114 56.287 -0.486 0.000 0.930 70 K CB -0.324 31.905 32.500 -0.453 0.000 0.716 70 K HN 0.264 nan 8.250 nan 0.000 0.444 71 L N 0.890 122.036 121.223 -0.128 0.000 2.072 71 L HA -0.183 4.160 4.340 0.005 0.000 0.205 71 L C 1.914 178.843 176.870 0.099 0.000 1.079 71 L CA 1.069 55.917 54.840 0.014 0.000 0.752 71 L CB -0.524 41.554 42.059 0.033 0.000 0.906 71 L HN 0.089 nan 8.230 nan 0.000 0.436 72 D N -0.502 119.971 120.400 0.121 0.000 2.133 72 D HA -0.223 4.420 4.640 0.005 0.000 0.195 72 D C 2.036 178.458 176.300 0.204 0.000 0.997 72 D CA 1.497 55.605 54.000 0.179 0.000 0.840 72 D CB -0.371 40.547 40.800 0.197 0.000 0.947 72 D HN 0.478 nan 8.370 nan 0.000 0.452 73 H N -0.108 118.957 119.070 -0.008 0.000 2.389 73 H HA 0.063 4.621 4.556 0.003 0.000 0.299 73 H C 1.675 177.000 175.328 -0.004 0.000 1.081 73 H CA 0.809 56.846 56.048 -0.018 0.000 1.345 73 H CB 0.194 29.927 29.762 -0.048 0.000 1.393 73 H HN 0.095 nan 8.280 nan 0.000 0.520 74 A N 0.540 123.439 122.820 0.131 0.000 2.235 74 A HA -0.062 4.261 4.320 0.005 0.000 0.208 74 A C 0.253 177.876 177.584 0.065 0.000 1.172 74 A CA 0.355 52.440 52.037 0.080 0.000 0.786 74 A CB 0.056 19.094 19.000 0.065 0.000 0.804 74 A HN 0.412 nan 8.150 nan 0.000 0.479 75 D N -0.921 119.523 120.400 0.073 0.000 2.751 75 D HA -0.162 4.481 4.640 0.005 0.000 0.233 75 D C -0.354 175.977 176.300 0.052 0.000 1.149 75 D CA 0.998 55.030 54.000 0.054 0.000 0.682 75 D CB -1.162 39.656 40.800 0.030 0.000 1.068 75 D HN 0.570 nan 8.370 nan 0.000 0.429 76 I N 0.724 121.340 120.570 0.078 0.000 2.315 76 I HA 0.101 4.274 4.170 0.005 0.000 0.291 76 I C 0.977 177.160 176.117 0.111 0.000 1.006 76 I CA -0.470 60.877 61.300 0.077 0.000 1.265 76 I CB 1.014 39.064 38.000 0.083 0.000 1.387 76 I HN -0.326 nan 8.210 nan 0.000 0.475 77 K N 5.551 125.970 120.400 0.031 0.000 2.326 77 K HA 0.303 4.626 4.320 0.005 0.000 0.275 77 K C -0.695 175.874 176.600 -0.052 0.000 1.018 77 K CA -0.157 56.099 56.287 -0.051 0.000 0.962 77 K CB 0.526 32.975 32.500 -0.084 0.000 0.953 77 K HN 0.617 nan 8.250 nan 0.000 0.475 78 H N -1.546 117.430 119.070 -0.156 0.000 2.961 78 H HA 0.661 5.220 4.556 0.006 0.000 0.371 78 H C -1.438 173.716 175.328 -0.289 0.000 1.190 78 H CA -1.300 54.526 56.048 -0.370 0.000 1.138 78 H CB 1.862 31.305 29.762 -0.532 0.000 1.816 78 H HN 0.476 nan 8.280 nan 0.000 0.551 79 A N 2.566 125.214 122.820 -0.287 0.000 3.410 79 A HA 0.396 4.720 4.320 0.005 0.000 0.276 79 A C -1.270 176.418 177.584 0.173 0.000 0.995 79 A CA -0.605 51.429 52.037 -0.005 0.000 0.934 79 A CB -0.720 18.298 19.000 0.030 0.000 1.191 79 A HN 0.406 nan 8.150 nan 0.000 0.511 80 F N -0.356 119.782 119.950 0.313 0.000 2.480 80 F HA 0.351 4.881 4.527 0.004 0.000 0.319 80 F C 0.414 176.263 175.800 0.081 0.000 1.230 80 F CA 0.252 58.387 58.000 0.225 0.000 1.285 80 F CB 0.321 39.421 39.000 0.166 0.000 1.208 80 F HN 0.456 nan 8.300 nan 0.000 0.579 81 Y N 1.180 121.574 120.300 0.157 0.000 2.335 81 Y HA 0.371 4.924 4.550 0.005 0.000 0.338 81 Y C -0.504 175.507 175.900 0.184 0.000 0.977 81 Y CA -1.118 56.985 58.100 0.004 0.000 1.114 81 Y CB 0.616 39.116 38.460 0.067 0.000 1.182 81 Y HN 0.532 nan 8.280 nan 0.000 0.463 82 N N 5.507 124.039 118.700 -0.280 0.000 2.529 82 N HA 0.430 5.173 4.740 0.005 0.000 0.278 82 N C -0.869 174.602 175.510 -0.065 0.000 1.146 82 N CA -0.165 52.818 53.050 -0.112 0.000 0.980 82 N CB 0.762 39.175 38.487 -0.122 0.000 1.124 82 N HN 0.644 nan 8.380 nan 0.000 0.458 83 I N -1.950 118.641 120.570 0.035 0.000 2.957 83 I HA 0.463 4.637 4.170 0.005 0.000 0.310 83 I C 0.516 176.622 176.117 -0.017 0.000 1.063 83 I CA -0.917 60.400 61.300 0.029 0.000 1.033 83 I CB 2.175 40.166 38.000 -0.014 0.000 1.230 83 I HN 0.308 nan 8.210 nan 0.000 0.447 84 K N 1.985 122.372 120.400 -0.022 0.000 2.217 84 K HA 0.112 4.436 4.320 0.005 0.000 0.202 84 K C 1.053 177.630 176.600 -0.038 0.000 1.051 84 K CA 0.854 57.124 56.287 -0.027 0.000 0.952 84 K CB -0.162 32.325 32.500 -0.022 0.000 0.736 84 K HN 0.872 nan 8.250 nan 0.000 0.453 85 G N 1.058 109.825 108.800 -0.055 0.000 2.621 85 G HA2 0.089 4.053 3.960 0.005 0.000 0.271 85 G HA3 0.089 4.053 3.960 0.005 0.000 0.271 85 G C -0.860 174.007 174.900 -0.054 0.000 1.236 85 G CA -0.521 44.542 45.100 -0.061 0.000 0.958 85 G HN 0.110 nan 8.290 nan 0.000 0.512 86 E N -0.280 119.888 120.200 -0.055 0.000 2.216 86 E HA 0.308 4.661 4.350 0.005 0.000 0.279 86 E C -0.180 176.384 176.600 -0.059 0.000 0.997 86 E CA -0.315 56.054 56.400 -0.051 0.000 0.817 86 E CB 1.222 30.895 29.700 -0.046 0.000 1.096 86 E HN 0.282 nan 8.360 nan 0.000 0.393 87 T N 3.307 117.825 114.554 -0.060 0.000 2.934 87 T HA -0.017 4.337 4.350 0.005 0.000 0.306 87 T C 0.511 175.175 174.700 -0.060 0.000 1.042 87 T CA 0.045 62.106 62.100 -0.065 0.000 1.145 87 T CB 0.133 68.955 68.868 -0.078 0.000 0.982 87 T HN 0.424 nan 8.240 nan 0.000 0.544 88 R N 2.895 123.361 120.500 -0.056 0.000 2.637 88 R HA 0.285 4.628 4.340 0.005 0.000 0.269 88 R C -0.451 175.817 176.300 -0.052 0.000 1.089 88 R CA -0.568 55.502 56.100 -0.050 0.000 1.177 88 R CB 0.430 30.705 30.300 -0.043 0.000 1.091 88 R HN 0.544 nan 8.270 nan 0.000 0.540 89 N N -0.733 117.937 118.700 -0.051 0.000 2.489 89 N HA 0.366 5.109 4.740 0.005 0.000 0.284 89 N C -1.331 174.157 175.510 -0.036 0.000 1.158 89 N CA -0.469 52.548 53.050 -0.055 0.000 0.965 89 N CB 1.685 40.137 38.487 -0.059 0.000 1.195 89 N HN 0.442 nan 8.380 nan 0.000 0.506 90 C N 1.336 120.615 119.300 -0.036 0.000 2.609 90 C HA 0.585 5.048 4.460 0.005 0.000 0.313 90 C C -0.514 174.461 174.990 -0.025 0.000 1.175 90 C CA -0.894 58.112 59.018 -0.019 0.000 1.434 90 C CB 0.273 28.006 27.740 -0.011 0.000 2.005 90 C HN 0.688 nan 8.230 nan 0.000 0.471 91 I N 2.071 122.642 120.570 0.002 0.000 2.530 91 I HA 0.874 5.048 4.170 0.005 0.000 0.297 91 I C -0.450 175.689 176.117 0.037 0.000 1.011 91 I CA -0.209 61.101 61.300 0.016 0.000 1.107 91 I CB 1.674 39.736 38.000 0.102 0.000 1.285 91 I HN 0.740 nan 8.210 nan 0.000 0.436 92 A N 8.053 130.892 122.820 0.032 0.000 2.357 92 A HA 0.700 5.023 4.320 0.005 0.000 0.295 92 A C -0.928 176.728 177.584 0.119 0.000 1.121 92 A CA -0.526 51.547 52.037 0.060 0.000 0.742 92 A CB 0.687 19.702 19.000 0.025 0.000 1.181 92 A HN 0.692 nan 8.150 nan 0.000 0.454 93 I N 3.283 123.954 120.570 0.168 0.000 2.315 93 I HA 0.298 4.471 4.170 0.005 0.000 0.291 93 I C -0.608 175.665 176.117 0.260 0.000 1.006 93 I CA -0.216 61.216 61.300 0.220 0.000 1.265 93 I CB 1.217 39.310 38.000 0.156 0.000 1.387 93 I HN 0.471 nan 8.210 nan 0.000 0.475 94 L N 7.648 128.994 121.223 0.205 0.000 2.262 94 L HA 0.486 4.829 4.340 0.005 0.000 0.288 94 L C -0.686 176.294 176.870 0.184 0.000 1.035 94 L CA -0.605 54.319 54.840 0.141 0.000 0.820 94 L CB 0.205 42.309 42.059 0.075 0.000 1.204 94 L HN 0.721 nan 8.230 nan 0.000 0.424 95 H N 0.324 119.411 119.070 0.029 0.000 3.096 95 H HA 0.305 4.862 4.556 0.003 0.000 0.335 95 H C -0.498 174.840 175.328 0.016 0.000 0.990 95 H CA -0.967 55.095 56.048 0.022 0.000 1.393 95 H CB 1.117 30.891 29.762 0.020 0.000 1.742 95 H HN 0.650 nan 8.280 nan 0.000 0.501 96 E N 2.648 122.845 120.200 -0.004 0.000 2.252 96 E HA -0.259 4.094 4.350 0.005 0.000 0.218 96 E C 0.980 177.519 176.600 -0.103 0.000 1.253 96 E CA 1.140 57.519 56.400 -0.035 0.000 0.705 96 E CB -1.371 28.335 29.700 0.010 0.000 1.172 96 E HN 1.487 nan 8.360 nan 0.000 0.369 97 G N -0.213 108.530 108.800 -0.095 0.000 2.176 97 G HA2 -0.353 3.611 3.960 0.005 0.000 0.253 97 G HA3 -0.353 3.611 3.960 0.005 0.000 0.253 97 G C 0.077 174.900 174.900 -0.128 0.000 0.979 97 G CA 0.595 45.643 45.100 -0.087 0.000 0.641 97 G HN 0.419 nan 8.290 nan 0.000 0.530 98 Q N -0.354 119.296 119.800 -0.249 0.000 2.266 98 Q HA 0.654 4.998 4.340 0.005 0.000 0.261 98 Q C -0.203 175.689 176.000 -0.181 0.000 0.985 98 Q CA -0.486 55.151 55.803 -0.275 0.000 0.873 98 Q CB 1.526 29.959 28.738 -0.508 0.000 1.306 98 Q HN 0.288 nan 8.270 nan 0.000 0.447 99 Q N 1.453 121.213 119.800 -0.067 0.000 2.462 99 Q HA 0.259 4.603 4.340 0.005 0.000 0.247 99 Q C -1.117 174.918 176.000 0.058 0.000 1.044 99 Q CA -0.241 55.571 55.803 0.014 0.000 0.803 99 Q CB 1.305 30.052 28.738 0.014 0.000 1.190 99 Q HN 0.558 nan 8.270 nan 0.000 0.507 100 T N 3.129 117.766 114.554 0.138 0.000 2.738 100 T HA 0.256 4.609 4.350 0.005 0.000 0.298 100 T C -0.332 174.429 174.700 0.103 0.000 0.962 100 T CA -0.355 61.832 62.100 0.146 0.000 0.972 100 T CB 0.570 69.576 68.868 0.230 0.000 0.928 100 T HN 0.389 nan 8.240 nan 0.000 0.474 101 E N 2.602 122.844 120.200 0.069 0.000 2.191 101 E HA 0.525 4.878 4.350 0.005 0.000 0.274 101 E C -0.484 176.141 176.600 0.043 0.000 0.948 101 E CA -0.649 55.783 56.400 0.053 0.000 0.802 101 E CB 1.838 31.562 29.700 0.040 0.000 1.137 101 E HN 0.535 nan 8.360 nan 0.000 0.397 102 I N 3.945 124.539 120.570 0.039 0.000 2.382 102 I HA 0.265 4.439 4.170 0.005 0.000 0.286 102 I C -0.850 175.278 176.117 0.018 0.000 1.002 102 I CA -0.557 60.760 61.300 0.028 0.000 1.135 102 I CB 0.712 38.730 38.000 0.030 0.000 1.288 102 I HN 0.295 nan 8.210 nan 0.000 0.448 103 L N 6.465 127.695 121.223 0.012 0.000 2.298 103 L HA 0.476 4.820 4.340 0.005 0.000 0.284 103 L C -0.052 176.816 176.870 -0.002 0.000 1.013 103 L CA -0.655 54.188 54.840 0.005 0.000 0.824 103 L CB 1.426 43.491 42.059 0.009 0.000 1.221 103 L HN 0.568 nan 8.230 nan 0.000 0.418 104 E N 1.655 121.849 120.200 -0.009 0.000 2.331 104 E HA 0.033 4.386 4.350 0.005 0.000 0.272 104 E C 0.406 176.993 176.600 -0.021 0.000 1.036 104 E CA -0.221 56.169 56.400 -0.016 0.000 0.864 104 E CB 1.712 31.398 29.700 -0.023 0.000 1.035 104 E HN 0.514 nan 8.360 nan 0.000 0.408 105 Q N 2.258 122.043 119.800 -0.025 0.000 2.124 105 Q HA -0.122 4.221 4.340 0.005 0.000 0.202 105 Q C 0.642 176.617 176.000 -0.043 0.000 0.977 105 Q CA 1.426 57.211 55.803 -0.031 0.000 0.850 105 Q CB -0.007 28.711 28.738 -0.034 0.000 0.901 105 Q HN 0.798 nan 8.270 nan 0.000 0.429 106 G N 0.230 109.002 108.800 -0.046 0.000 2.660 106 G HA2 -0.190 3.773 3.960 0.005 0.000 0.247 106 G HA3 -0.190 3.773 3.960 0.005 0.000 0.247 106 G C -2.611 172.245 174.900 -0.074 0.000 1.328 106 G CA -0.391 44.674 45.100 -0.058 0.000 0.884 106 G HN 0.346 nan 8.290 nan 0.000 0.531 107 P HA 0.418 nan 4.420 nan 0.000 0.276 107 P C -0.512 176.705 177.300 -0.138 0.000 1.252 107 P CA -0.228 62.808 63.100 -0.107 0.000 0.802 107 P CB 1.215 32.846 31.700 -0.115 0.000 1.035 108 E N 0.816 120.936 120.200 -0.134 0.000 2.249 108 E HA 0.324 4.678 4.350 0.005 0.000 0.280 108 E C -0.483 175.993 176.600 -0.207 0.000 1.016 108 E CA -0.677 55.629 56.400 -0.157 0.000 0.830 108 E CB 0.448 30.079 29.700 -0.115 0.000 1.081 108 E HN 0.237 nan 8.360 nan 0.000 0.395 109 I N 4.528 124.928 120.570 -0.283 0.000 2.331 109 I HA 0.147 4.321 4.170 0.005 0.000 0.292 109 I C 0.123 176.095 176.117 -0.242 0.000 0.998 109 I CA -0.748 60.333 61.300 -0.365 0.000 1.267 109 I CB 0.644 38.251 38.000 -0.656 0.000 1.386 109 I HN 0.640 nan 8.210 nan 0.000 0.476 110 D N 4.956 125.259 120.400 -0.162 0.000 2.387 110 D HA 0.105 4.748 4.640 0.005 0.000 0.251 110 D C 0.616 176.878 176.300 -0.065 0.000 1.141 110 D CA -0.442 53.503 54.000 -0.092 0.000 0.987 110 D CB 0.592 41.363 40.800 -0.048 0.000 1.116 110 D HN 0.260 nan 8.370 nan 0.000 0.491 111 N N -0.263 118.420 118.700 -0.028 0.000 2.223 111 N HA -0.184 4.559 4.740 0.005 0.000 0.185 111 N C 1.468 177.007 175.510 0.049 0.000 1.016 111 N CA 1.069 54.123 53.050 0.007 0.000 0.863 111 N CB -0.393 38.103 38.487 0.014 0.000 0.983 111 N HN 0.720 nan 8.380 nan 0.000 0.429 112 Q N 1.067 120.900 119.800 0.056 0.000 2.079 112 Q HA -0.090 4.253 4.340 0.005 0.000 0.200 112 Q C 1.452 177.542 176.000 0.150 0.000 0.974 112 Q CA 1.299 57.159 55.803 0.095 0.000 0.840 112 Q CB 0.071 28.863 28.738 0.090 0.000 0.898 112 Q HN 0.389 nan 8.270 nan 0.000 0.430 113 E N 0.258 120.550 120.200 0.153 0.000 2.072 113 E HA -0.180 4.173 4.350 0.005 0.000 0.191 113 E C 2.005 178.755 176.600 0.249 0.000 0.985 113 E CA 0.977 57.540 56.400 0.271 0.000 0.801 113 E CB -0.201 29.593 29.700 0.156 0.000 0.750 113 E HN 0.515 nan 8.360 nan 0.000 0.452 114 A N 1.495 124.394 122.820 0.132 0.000 1.883 114 A HA -0.163 4.160 4.320 0.005 0.000 0.217 114 A C 2.382 180.188 177.584 0.370 0.000 1.186 114 A CA 1.900 54.071 52.037 0.223 0.000 0.624 114 A CB -0.701 18.305 19.000 0.010 0.000 0.822 114 A HN 0.302 nan 8.150 nan 0.000 0.444 115 A N -0.707 122.241 122.820 0.213 0.000 1.929 115 A HA 0.229 4.553 4.320 0.005 0.000 0.216 115 A C 2.399 180.034 177.584 0.085 0.000 1.176 115 A CA 1.670 53.801 52.037 0.156 0.000 0.628 115 A CB -1.324 17.743 19.000 0.110 0.000 0.816 115 A HN 0.719 nan 8.150 nan 0.000 0.444 116 G N -0.823 108.008 108.800 0.052 0.000 2.446 116 G HA2 -0.289 3.674 3.960 0.005 0.000 0.217 116 G HA3 -0.289 3.674 3.960 0.005 0.000 0.217 116 G C 1.470 176.065 174.900 -0.509 0.000 1.168 116 G CA 1.264 46.301 45.100 -0.105 0.000 0.771 116 G HN 0.509 nan 8.290 nan 0.000 0.551 117 F N 1.299 120.821 119.950 -0.714 0.000 2.171 117 F HA -0.035 4.495 4.527 0.006 0.000 0.300 117 F C 2.424 178.174 175.800 -0.083 0.000 1.090 117 F CA 0.770 58.443 58.000 -0.544 0.000 1.293 117 F CB 0.011 38.816 39.000 -0.325 0.000 1.013 117 F HN 0.008 nan 8.300 nan 0.000 0.486 118 I N 0.751 121.305 120.570 -0.026 0.000 2.127 118 I HA -0.322 3.851 4.170 0.005 0.000 0.241 118 I C 2.462 178.528 176.117 -0.085 0.000 1.075 118 I CA 1.621 62.867 61.300 -0.090 0.000 1.334 118 I CB -1.397 36.594 38.000 -0.014 0.000 1.040 118 I HN 0.213 nan 8.210 nan 0.000 0.405 119 K N 0.065 120.435 120.400 -0.051 0.000 2.032 119 K HA -0.276 4.047 4.320 0.005 0.000 0.209 119 K C 2.330 178.906 176.600 -0.041 0.000 1.048 119 K CA 1.842 58.113 56.287 -0.026 0.000 0.927 119 K CB -0.264 32.247 32.500 0.018 0.000 0.712 119 K HN 0.335 nan 8.250 nan 0.000 0.441 120 H N -0.748 118.228 119.070 -0.156 0.000 2.352 120 H HA -0.179 4.380 4.556 0.005 0.000 0.299 120 H C 1.827 177.008 175.328 -0.245 0.000 1.097 120 H CA 2.279 58.245 56.048 -0.136 0.000 1.311 120 H CB -0.284 29.448 29.762 -0.051 0.000 1.377 120 H HN 0.296 nan 8.280 nan 0.000 0.504 121 F N 1.336 120.977 119.950 -0.515 0.000 2.134 121 F HA -0.101 4.429 4.527 0.005 0.000 0.299 121 F C 2.144 177.744 175.800 -0.333 0.000 1.097 121 F CA 1.719 59.389 58.000 -0.550 0.000 1.264 121 F CB -0.135 38.393 39.000 -0.788 0.000 1.001 121 F HN 0.262 nan 8.300 nan 0.000 0.479 122 E N -0.209 119.877 120.200 -0.191 0.000 2.077 122 E HA -0.263 4.091 4.350 0.005 0.000 0.193 122 E C 2.188 178.626 176.600 -0.271 0.000 0.989 122 E CA 1.495 57.773 56.400 -0.202 0.000 0.800 122 E CB -0.278 29.377 29.700 -0.075 0.000 0.746 122 E HN 0.602 nan 8.360 nan 0.000 0.452 123 Q N -0.033 119.614 119.800 -0.256 0.000 2.172 123 Q HA -0.125 4.218 4.340 0.005 0.000 0.200 123 Q C 2.021 177.838 176.000 -0.305 0.000 0.964 123 Q CA 0.556 56.215 55.803 -0.240 0.000 0.855 123 Q CB 0.106 28.733 28.738 -0.185 0.000 0.918 123 Q HN 0.168 nan 8.270 nan 0.000 0.444 124 L N 0.130 121.097 121.223 -0.427 0.000 2.141 124 L HA -0.158 4.186 4.340 0.005 0.000 0.209 124 L C 1.956 178.576 176.870 -0.417 0.000 1.094 124 L CA 1.224 55.808 54.840 -0.427 0.000 0.763 124 L CB -0.622 41.140 42.059 -0.495 0.000 0.908 124 L HN 0.236 nan 8.230 nan 0.000 0.437 125 L N 0.095 121.002 121.223 -0.525 0.000 2.275 125 L HA -0.166 4.177 4.340 0.005 0.000 0.215 125 L C 2.485 179.199 176.870 -0.260 0.000 1.119 125 L CA 1.391 55.956 54.840 -0.459 0.000 0.790 125 L CB -0.739 41.008 42.059 -0.520 0.000 0.919 125 L HN 0.554 nan 8.230 nan 0.000 0.443 126 E N 0.348 120.416 120.200 -0.220 0.000 2.418 126 E HA -0.205 4.148 4.350 0.005 0.000 0.197 126 E C 0.961 177.486 176.600 -0.126 0.000 1.026 126 E CA 0.879 57.191 56.400 -0.147 0.000 0.862 126 E CB -0.072 29.553 29.700 -0.125 0.000 0.799 126 E HN 0.645 nan 8.360 nan 0.000 0.518 127 K N 0.779 121.089 120.400 -0.150 0.000 2.537 127 K HA 0.256 4.579 4.320 0.005 0.000 0.206 127 K C -0.032 176.499 176.600 -0.114 0.000 1.041 127 K CA -0.164 56.052 56.287 -0.118 0.000 1.090 127 K CB 1.083 33.511 32.500 -0.120 0.000 0.833 127 K HN 0.074 nan 8.250 nan 0.000 0.493 128 V N -3.005 116.834 119.914 -0.124 0.000 3.147 128 V HA 0.410 4.533 4.120 0.005 0.000 0.306 128 V C -0.266 175.770 176.094 -0.096 0.000 1.209 128 V CA -0.894 61.335 62.300 -0.120 0.000 1.023 128 V CB 2.132 33.868 31.823 -0.146 0.000 1.059 128 V HN 0.168 nan 8.190 nan 0.000 0.435 129 E N 0.892 121.034 120.200 -0.097 0.000 2.539 129 E HA 0.677 5.030 4.350 0.005 0.000 0.215 129 E C 0.236 176.787 176.600 -0.081 0.000 0.965 129 E CA 0.632 56.990 56.400 -0.070 0.000 1.019 129 E CB 1.517 31.187 29.700 -0.049 0.000 1.059 129 E HN 1.110 nan 8.360 nan 0.000 0.496 130 A N 0.537 123.300 122.820 -0.094 0.000 2.589 130 A HA 0.570 4.893 4.320 0.005 0.000 0.296 130 A C -1.381 176.174 177.584 -0.048 0.000 1.062 130 A CA -0.522 51.472 52.037 -0.072 0.000 0.686 130 A CB 1.677 20.616 19.000 -0.102 0.000 1.282 130 A HN -0.030 nan 8.150 nan 0.000 0.404 131 V N 0.990 120.899 119.914 -0.009 0.000 2.531 131 V HA 0.744 4.867 4.120 0.005 0.000 0.301 131 V C 0.281 176.388 176.094 0.022 0.000 1.034 131 V CA -0.138 62.183 62.300 0.036 0.000 0.865 131 V CB 1.617 33.515 31.823 0.125 0.000 0.995 131 V HN 1.541 nan 8.190 nan 0.000 0.424 132 A N 6.487 129.320 122.820 0.021 0.000 2.287 132 A HA 0.863 5.187 4.320 0.005 0.000 0.317 132 A C -0.677 176.915 177.584 0.013 0.000 1.220 132 A CA -0.407 51.631 52.037 0.003 0.000 0.835 132 A CB 0.399 19.395 19.000 -0.007 0.000 1.180 132 A HN 0.777 nan 8.150 nan 0.000 0.500 133 I N 2.395 122.943 120.570 -0.037 0.000 2.362 133 I HA 0.362 4.536 4.170 0.005 0.000 0.289 133 I C -0.203 175.860 176.117 -0.090 0.000 0.994 133 I CA -0.084 61.160 61.300 -0.093 0.000 1.158 133 I CB 1.940 39.765 38.000 -0.291 0.000 1.315 133 I HN 0.540 nan 8.210 nan 0.000 0.451 134 S N 3.889 119.587 115.700 -0.004 0.000 2.521 134 S HA 0.908 5.382 4.470 0.005 0.000 0.295 134 S C 0.029 174.693 174.600 0.107 0.000 1.098 134 S CA -0.588 57.634 58.200 0.036 0.000 0.999 134 S CB 2.063 65.293 63.200 0.051 0.000 1.034 134 S HN 1.133 nan 8.310 nan 0.000 0.483 135 G N 1.855 110.728 108.800 0.122 0.000 2.661 135 G HA2 0.043 4.007 3.960 0.005 0.000 0.685 135 G HA3 0.043 4.007 3.960 0.005 0.000 0.685 135 G C -0.332 174.723 174.900 0.258 0.000 1.298 135 G CA -0.471 44.726 45.100 0.161 0.000 0.855 135 G HN 1.368 nan 8.290 nan 0.000 0.560 136 S N -0.840 114.968 115.700 0.179 0.000 2.730 136 S HA 0.778 5.252 4.470 0.005 0.000 0.284 136 S C 0.141 174.770 174.600 0.048 0.000 1.153 136 S CA -0.861 57.425 58.200 0.143 0.000 0.995 136 S CB 1.616 64.862 63.200 0.076 0.000 1.058 136 S HN 1.141 nan 8.310 nan 0.000 0.552 137 L N 2.745 123.918 121.223 -0.085 0.000 2.367 137 L HA 0.420 4.763 4.340 0.005 0.000 0.275 137 L C -1.759 175.042 176.870 -0.116 0.000 1.129 137 L CA -1.750 52.983 54.840 -0.177 0.000 0.839 137 L CB -0.456 41.450 42.059 -0.255 0.000 1.133 137 L HN 0.595 nan 8.230 nan 0.000 0.453 138 P HA 0.006 nan 4.420 nan 0.000 0.270 138 P C -0.428 176.766 177.300 -0.175 0.000 1.223 138 P CA -0.563 62.453 63.100 -0.141 0.000 0.785 138 P CB 0.514 32.105 31.700 -0.182 0.000 0.923 139 K N 0.532 120.845 120.400 -0.145 0.000 2.550 139 K HA 0.069 4.393 4.320 0.005 0.000 0.280 139 K C 1.224 177.717 176.600 -0.179 0.000 0.987 139 K CA 1.359 57.564 56.287 -0.136 0.000 1.048 139 K CB -0.619 31.816 32.500 -0.108 0.000 0.879 139 K HN 0.817 nan 8.250 nan 0.000 0.491 140 G N 2.931 111.638 108.800 -0.156 0.000 2.258 140 G HA2 -0.251 3.712 3.960 0.005 0.000 0.233 140 G HA3 -0.251 3.712 3.960 0.005 0.000 0.233 140 G C 0.064 174.848 174.900 -0.194 0.000 1.006 140 G CA 0.005 45.006 45.100 -0.164 0.000 0.620 140 G HN 0.516 nan 8.290 nan 0.000 0.511 141 L N 1.536 122.606 121.223 -0.255 0.000 2.380 141 L HA 0.299 4.642 4.340 0.005 0.000 0.273 141 L C 0.973 177.741 176.870 -0.171 0.000 1.138 141 L CA -0.863 53.787 54.840 -0.318 0.000 0.832 141 L CB 0.698 42.453 42.059 -0.506 0.000 1.124 141 L HN 0.256 nan 8.230 nan 0.000 0.454 142 N N 2.282 120.926 118.700 -0.092 0.000 2.294 142 N HA -0.106 4.638 4.740 0.005 0.000 0.248 142 N C 0.774 176.292 175.510 0.013 0.000 1.242 142 N CA 0.549 53.596 53.050 -0.004 0.000 0.848 142 N CB 0.830 39.355 38.487 0.065 0.000 1.084 142 N HN 0.604 nan 8.380 nan 0.000 0.457 143 Q N 0.543 120.350 119.800 0.012 0.000 2.291 143 Q HA -0.173 4.170 4.340 0.005 0.000 0.206 143 Q C 0.453 176.484 176.000 0.053 0.000 0.976 143 Q CA 1.317 57.129 55.803 0.015 0.000 0.875 143 Q CB 0.012 28.759 28.738 0.015 0.000 0.927 143 Q HN 0.674 nan 8.270 nan 0.000 0.450 144 D N -1.053 119.395 120.400 0.081 0.000 2.363 144 D HA -0.160 4.484 4.640 0.005 0.000 0.226 144 D C 1.229 177.605 176.300 0.127 0.000 1.020 144 D CA 0.204 54.264 54.000 0.099 0.000 0.892 144 D CB -0.344 40.509 40.800 0.087 0.000 0.900 144 D HN 0.209 nan 8.370 nan 0.000 0.531 145 Y N 0.442 120.727 120.300 -0.025 0.000 2.181 145 Y HA -0.244 4.309 4.550 0.005 0.000 0.288 145 Y C 1.512 177.437 175.900 0.041 0.000 1.146 145 Y CA 1.516 59.598 58.100 -0.030 0.000 1.164 145 Y CB -0.288 38.111 38.460 -0.101 0.000 0.982 145 Y HN -0.098 nan 8.280 nan 0.000 0.515 146 Y N -0.886 119.467 120.300 0.088 0.000 2.200 146 Y HA -0.150 4.403 4.550 0.005 0.000 0.290 146 Y C 2.604 178.485 175.900 -0.033 0.000 1.137 146 Y CA 0.661 58.763 58.100 0.004 0.000 1.163 146 Y CB -1.388 37.106 38.460 0.056 0.000 0.988 146 Y HN 0.165 nan 8.280 nan 0.000 0.518 147 A N -0.029 122.898 122.820 0.178 0.000 1.908 147 A HA -0.232 4.091 4.320 0.005 0.000 0.218 147 A C 2.215 179.832 177.584 0.055 0.000 1.181 147 A CA 1.679 53.797 52.037 0.135 0.000 0.627 147 A CB -0.543 18.543 19.000 0.145 0.000 0.818 147 A HN 0.398 nan 8.150 nan 0.000 0.445 148 Q N -0.437 119.345 119.800 -0.030 0.000 2.050 148 Q HA -0.138 4.205 4.340 0.005 0.000 0.202 148 Q C 2.199 178.070 176.000 -0.215 0.000 0.980 148 Q CA 1.542 57.262 55.803 -0.138 0.000 0.840 148 Q CB -0.425 28.184 28.738 -0.216 0.000 0.898 148 Q HN 0.777 nan 8.270 nan 0.000 0.424 149 I N 0.521 120.923 120.570 -0.280 0.000 2.179 149 I HA -0.283 3.890 4.170 0.005 0.000 0.242 149 I C 2.308 178.326 176.117 -0.165 0.000 1.088 149 I CA 1.066 62.133 61.300 -0.388 0.000 1.357 149 I CB -0.251 37.475 38.000 -0.457 0.000 1.051 149 I HN 0.121 nan 8.210 nan 0.000 0.409 150 I N 0.388 120.919 120.570 -0.065 0.000 2.315 150 I HA -0.283 3.890 4.170 0.005 0.000 0.248 150 I C 2.555 178.654 176.117 -0.031 0.000 1.117 150 I CA 1.256 62.563 61.300 0.012 0.000 1.404 150 I CB -0.459 37.583 38.000 0.071 0.000 1.071 150 I HN 0.314 nan 8.210 nan 0.000 0.419 151 E N 1.324 121.426 120.200 -0.164 0.000 2.086 151 E HA -0.285 4.069 4.350 0.005 0.000 0.200 151 E C 2.359 178.757 176.600 -0.336 0.000 1.012 151 E CA 1.505 57.556 56.400 -0.583 0.000 0.812 151 E CB 0.098 29.377 29.700 -0.703 0.000 0.743 151 E HN 0.254 nan 8.360 nan 0.000 0.453 152 R N 0.326 120.734 120.500 -0.152 0.000 2.081 152 R HA -0.117 4.226 4.340 0.005 0.000 0.235 152 R C 2.538 178.851 176.300 0.021 0.000 1.131 152 R CA 1.392 57.474 56.100 -0.030 0.000 0.960 152 R CB -1.495 28.878 30.300 0.121 0.000 0.856 152 R HN 0.394 nan 8.270 nan 0.000 0.436 153 C N 1.034 120.384 119.300 0.084 0.000 2.432 153 C HA -0.052 4.411 4.460 0.005 0.000 0.277 153 C C 2.732 177.741 174.990 0.032 0.000 1.249 153 C CA 0.417 59.481 59.018 0.077 0.000 1.725 153 C CB -0.639 27.173 27.740 0.120 0.000 2.028 153 C HN 0.468 nan 8.230 nan 0.000 0.477 154 Q N 1.196 121.011 119.800 0.024 0.000 2.061 154 Q HA -0.157 4.186 4.340 0.005 0.000 0.204 154 Q C 1.969 177.983 176.000 0.022 0.000 0.984 154 Q CA 1.513 57.346 55.803 0.050 0.000 0.846 154 Q CB -0.708 28.105 28.738 0.125 0.000 0.902 154 Q HN 0.675 nan 8.270 nan 0.000 0.421 155 N N 0.708 119.388 118.700 -0.033 0.000 2.137 155 N HA -0.143 4.600 4.740 0.005 0.000 0.190 155 N C 1.240 176.744 175.510 -0.011 0.000 1.017 155 N CA 1.099 54.133 53.050 -0.028 0.000 0.859 155 N CB -0.089 38.360 38.487 -0.064 0.000 1.002 155 N HN 0.127 nan 8.380 nan 0.000 0.428 156 K N -0.138 120.253 120.400 -0.015 0.000 2.404 156 K HA 0.185 4.509 4.320 0.005 0.000 0.194 156 K C 0.577 177.175 176.600 -0.004 0.000 1.023 156 K CA 0.100 56.375 56.287 -0.019 0.000 1.094 156 K CB -0.003 32.471 32.500 -0.043 0.000 0.841 156 K HN 0.244 nan 8.250 nan 0.000 0.523 157 G N 1.665 110.474 108.800 0.014 0.000 2.323 157 G HA2 -0.229 3.735 3.960 0.005 0.000 0.292 157 G HA3 -0.229 3.735 3.960 0.005 0.000 0.292 157 G C -0.116 174.800 174.900 0.026 0.000 1.040 157 G CA 0.257 45.374 45.100 0.028 0.000 0.942 157 G HN 0.107 nan 8.290 nan 0.000 0.506 158 V N 2.081 122.007 119.914 0.020 0.000 2.357 158 V HA 0.438 4.561 4.120 0.005 0.000 0.284 158 V C -1.336 174.775 176.094 0.029 0.000 1.018 158 V CA -1.721 60.585 62.300 0.011 0.000 0.841 158 V CB 1.805 33.618 31.823 -0.016 0.000 0.991 158 V HN 0.282 nan 8.190 nan 0.000 0.437 159 P HA 0.126 nan 4.420 nan 0.000 0.268 159 P C -0.682 176.636 177.300 0.030 0.000 1.205 159 P CA 0.132 63.253 63.100 0.036 0.000 0.771 159 P CB 1.163 32.879 31.700 0.026 0.000 0.858 160 V N 4.987 124.927 119.914 0.042 0.000 2.384 160 V HA 0.231 4.354 4.120 0.005 0.000 0.287 160 V C 0.387 176.491 176.094 0.018 0.000 1.020 160 V CA -0.567 61.752 62.300 0.031 0.000 0.850 160 V CB 1.244 33.087 31.823 0.034 0.000 0.987 160 V HN 0.325 nan 8.190 nan 0.000 0.436 161 I N 6.214 126.780 120.570 -0.006 0.000 2.297 161 I HA 0.358 4.531 4.170 0.005 0.000 0.291 161 I C -0.355 175.743 176.117 -0.033 0.000 1.033 161 I CA -0.111 61.178 61.300 -0.019 0.000 1.253 161 I CB 1.263 39.236 38.000 -0.044 0.000 1.396 161 I HN 0.402 nan 8.210 nan 0.000 0.476 162 L N 6.906 128.113 121.223 -0.027 0.000 2.287 162 L HA 0.513 4.856 4.340 0.005 0.000 0.287 162 L C -0.648 176.204 176.870 -0.031 0.000 1.022 162 L CA 0.036 54.840 54.840 -0.060 0.000 0.814 162 L CB 1.032 43.057 42.059 -0.056 0.000 1.217 162 L HN 0.470 nan 8.230 nan 0.000 0.420 163 D N 4.930 125.304 120.400 -0.042 0.000 2.434 163 D HA 0.407 5.050 4.640 0.005 0.000 0.275 163 D C -0.950 175.358 176.300 0.014 0.000 1.172 163 D CA -0.160 53.838 54.000 -0.002 0.000 0.916 163 D CB 0.433 41.236 40.800 0.004 0.000 1.041 163 D HN 0.685 nan 8.370 nan 0.000 0.501 164 C N 0.916 120.237 119.300 0.034 0.000 3.291 164 C HA 0.986 5.449 4.460 0.005 0.000 0.316 164 C C -0.623 174.425 174.990 0.097 0.000 1.391 164 C CA -0.624 58.444 59.018 0.083 0.000 1.394 164 C CB 1.270 29.084 27.740 0.124 0.000 1.744 164 C HN 0.465 nan 8.230 nan 0.000 0.461 165 S N 0.180 115.947 115.700 0.111 0.000 2.651 165 S HA 0.936 5.409 4.470 0.005 0.000 0.279 165 S C 0.331 174.989 174.600 0.097 0.000 1.148 165 S CA 0.592 58.851 58.200 0.100 0.000 0.837 165 S CB 0.816 64.067 63.200 0.085 0.000 1.138 165 S HN 3.091 nan 8.310 nan 0.000 0.478 166 G N 1.474 110.327 108.800 0.089 0.000 2.574 166 G HA2 -0.028 3.935 3.960 0.005 0.000 0.286 166 G HA3 -0.028 3.935 3.960 0.005 0.000 0.286 166 G C 1.096 176.039 174.900 0.072 0.000 1.212 166 G CA 0.847 45.992 45.100 0.075 0.000 0.979 166 G HN 1.991 nan 8.290 nan 0.000 0.557 167 A N -1.636 121.220 122.820 0.059 0.000 2.070 167 A HA 0.176 4.499 4.320 0.005 0.000 0.220 167 A C 2.545 180.169 177.584 0.067 0.000 1.159 167 A CA 2.974 55.042 52.037 0.051 0.000 0.656 167 A CB -0.833 18.190 19.000 0.037 0.000 0.800 167 A HN 1.211 nan 8.150 nan 0.000 0.453 168 T N 0.003 114.610 114.554 0.088 0.000 2.701 168 T HA -0.107 4.246 4.350 0.005 0.000 0.263 168 T C 1.841 176.641 174.700 0.166 0.000 1.040 168 T CA 1.456 63.633 62.100 0.129 0.000 1.147 168 T CB -0.352 68.612 68.868 0.161 0.000 0.865 168 T HN 0.357 nan 8.240 nan 0.000 0.426 169 L N 1.136 122.446 121.223 0.145 0.000 2.046 169 L HA -0.026 4.318 4.340 0.005 0.000 0.208 169 L C 2.484 179.416 176.870 0.103 0.000 1.077 169 L CA 1.799 56.719 54.840 0.133 0.000 0.747 169 L CB -0.739 41.395 42.059 0.126 0.000 0.896 169 L HN 0.217 nan 8.230 nan 0.000 0.432 170 Q N -1.316 118.530 119.800 0.077 0.000 2.124 170 Q HA -0.193 4.150 4.340 0.005 0.000 0.202 170 Q C 1.929 177.949 176.000 0.033 0.000 0.977 170 Q CA 2.178 58.002 55.803 0.035 0.000 0.850 170 Q CB -0.049 28.702 28.738 0.023 0.000 0.901 170 Q HN 0.583 nan 8.270 nan 0.000 0.429 171 T N -0.209 114.379 114.554 0.058 0.000 2.759 171 T HA -0.129 4.224 4.350 0.005 0.000 0.269 171 T C 1.772 176.516 174.700 0.074 0.000 1.042 171 T CA 1.319 63.455 62.100 0.061 0.000 1.140 171 T CB -0.161 68.751 68.868 0.073 0.000 0.864 171 T HN 0.088 nan 8.240 nan 0.000 0.455 172 V N 1.406 121.380 119.914 0.101 0.000 2.270 172 V HA -0.090 4.033 4.120 0.005 0.000 0.245 172 V C 2.483 178.618 176.094 0.068 0.000 1.043 172 V CA 1.412 63.775 62.300 0.106 0.000 1.014 172 V CB -0.658 31.242 31.823 0.129 0.000 0.645 172 V HN 0.437 nan 8.190 nan 0.000 0.447 173 L N -0.258 120.995 121.223 0.049 0.000 2.081 173 L HA -0.248 4.095 4.340 0.005 0.000 0.212 173 L C 2.407 179.262 176.870 -0.024 0.000 1.080 173 L CA 1.785 56.630 54.840 0.008 0.000 0.754 173 L CB -0.587 41.440 42.059 -0.054 0.000 0.893 173 L HN 0.385 nan 8.230 nan 0.000 0.433 174 E N -0.192 119.996 120.200 -0.020 0.000 2.427 174 E HA -0.078 4.275 4.350 0.005 0.000 0.196 174 E C 0.580 177.169 176.600 -0.018 0.000 1.028 174 E CA -0.007 56.376 56.400 -0.028 0.000 0.864 174 E CB -0.016 29.670 29.700 -0.024 0.000 0.813 174 E HN 0.581 nan 8.360 nan 0.000 0.514 175 N N -0.032 118.669 118.700 0.002 0.000 2.493 175 N HA 0.073 4.816 4.740 0.005 0.000 0.275 175 N C -2.067 173.406 175.510 -0.062 0.000 1.186 175 N CA -1.339 51.710 53.050 -0.002 0.000 0.978 175 N CB 1.229 39.752 38.487 0.060 0.000 1.184 175 N HN -0.355 nan 8.380 nan 0.000 0.487 176 P HA -0.021 nan 4.420 nan 0.000 0.222 176 P C -0.765 176.293 177.300 -0.404 0.000 1.153 176 P CA 0.993 63.880 63.100 -0.355 0.000 0.798 176 P CB -0.014 31.337 31.700 -0.582 0.000 0.796 177 Y N 0.831 121.146 120.300 0.025 0.000 2.383 177 Y HA 0.271 4.825 4.550 0.005 0.000 0.344 177 Y C 0.975 176.895 175.900 0.034 0.000 0.986 177 Y CA -0.601 57.516 58.100 0.028 0.000 1.175 177 Y CB 0.369 38.844 38.460 0.025 0.000 1.152 177 Y HN -0.294 nan 8.280 nan 0.000 0.511 178 K N 5.577 126.070 120.400 0.156 0.000 2.138 178 K HA 0.413 4.736 4.320 0.005 0.000 0.263 178 K C -2.706 173.958 176.600 0.107 0.000 0.965 178 K CA -2.187 54.164 56.287 0.107 0.000 0.868 178 K CB 1.259 33.804 32.500 0.076 0.000 1.083 178 K HN 0.352 nan 8.250 nan 0.000 0.443 179 P HA 0.082 nan 4.420 nan 0.000 0.272 179 P C 0.163 177.521 177.300 0.096 0.000 1.223 179 P CA -0.083 63.064 63.100 0.079 0.000 0.784 179 P CB 0.637 32.375 31.700 0.065 0.000 0.923 180 T N -0.227 114.386 114.554 0.098 0.000 2.937 180 T HA 0.074 4.427 4.350 0.005 0.000 0.260 180 T C 0.785 175.597 174.700 0.187 0.000 1.051 180 T CA 0.831 63.013 62.100 0.137 0.000 1.141 180 T CB 0.027 68.974 68.868 0.132 0.000 0.879 180 T HN 0.244 nan 8.240 nan 0.000 0.459 181 V N 2.954 122.948 119.914 0.134 0.000 2.577 181 V HA 0.564 4.687 4.120 0.005 0.000 0.303 181 V C -0.471 175.676 176.094 0.087 0.000 1.042 181 V CA -1.361 61.020 62.300 0.135 0.000 0.872 181 V CB 1.725 33.568 31.823 0.034 0.000 0.998 181 V HN 0.385 nan 8.190 nan 0.000 0.423 182 I N 1.919 122.551 120.570 0.104 0.000 2.797 182 I HA 0.788 4.961 4.170 0.005 0.000 0.307 182 I C -0.189 175.962 176.117 0.056 0.000 1.033 182 I CA -0.924 60.422 61.300 0.077 0.000 1.071 182 I CB 2.239 40.305 38.000 0.110 0.000 1.255 182 I HN 0.733 nan 8.210 nan 0.000 0.445 183 K N 1.996 122.421 120.400 0.043 0.000 3.350 183 K HA 0.474 4.797 4.320 0.005 0.000 0.181 183 K C -2.901 173.724 176.600 0.040 0.000 1.064 183 K CA -1.090 55.216 56.287 0.032 0.000 0.839 183 K CB 0.198 32.705 32.500 0.012 0.000 0.819 183 K HN 0.406 nan 8.250 nan 0.000 0.523 184 P HA 0.016 nan 4.420 nan 0.000 0.276 184 P C -0.796 176.536 177.300 0.054 0.000 1.230 184 P CA -0.279 62.854 63.100 0.056 0.000 0.776 184 P CB 0.799 32.537 31.700 0.063 0.000 0.888 185 N N 2.530 121.270 118.700 0.065 0.000 2.317 185 N HA -0.009 4.734 4.740 0.005 0.000 0.245 185 N C 1.189 176.754 175.510 0.092 0.000 1.294 185 N CA -0.327 52.767 53.050 0.074 0.000 0.924 185 N CB 0.114 38.641 38.487 0.066 0.000 1.186 185 N HN 0.386 nan 8.380 nan 0.000 0.495 186 I N -0.736 119.899 120.570 0.109 0.000 2.226 186 I HA -0.285 3.889 4.170 0.005 0.000 0.245 186 I C 2.112 178.374 176.117 0.241 0.000 1.100 186 I CA 1.421 62.820 61.300 0.166 0.000 1.374 186 I CB -0.325 37.761 38.000 0.144 0.000 1.057 186 I HN 0.768 nan 8.210 nan 0.000 0.413 187 S N 0.367 116.161 115.700 0.156 0.000 2.368 187 S HA -0.257 4.217 4.470 0.005 0.000 0.225 187 S C 1.822 176.521 174.600 0.165 0.000 1.030 187 S CA 1.855 60.142 58.200 0.145 0.000 0.999 187 S CB -0.298 62.953 63.200 0.083 0.000 0.844 187 S HN 0.532 nan 8.310 nan 0.000 0.459 188 E N 0.243 120.523 120.200 0.133 0.000 2.072 188 E HA -0.111 4.243 4.350 0.005 0.000 0.191 188 E C 2.067 178.752 176.600 0.141 0.000 0.985 188 E CA 1.131 57.605 56.400 0.124 0.000 0.801 188 E CB -0.289 29.472 29.700 0.102 0.000 0.750 188 E HN 0.384 nan 8.360 nan 0.000 0.452 189 L N 0.250 121.540 121.223 0.113 0.000 2.021 189 L HA -0.253 4.091 4.340 0.005 0.000 0.215 189 L C 1.918 178.795 176.870 0.012 0.000 1.074 189 L CA 1.850 56.709 54.840 0.031 0.000 0.760 189 L CB -0.450 41.517 42.059 -0.153 0.000 0.889 189 L HN 0.162 nan 8.230 nan 0.000 0.433 190 Y N -0.941 119.421 120.300 0.103 0.000 2.395 190 Y HA -0.097 4.456 4.550 0.005 0.000 0.293 190 Y C 2.635 178.582 175.900 0.079 0.000 1.123 190 Y CA 0.994 59.145 58.100 0.086 0.000 1.227 190 Y CB -0.303 38.183 38.460 0.044 0.000 1.012 190 Y HN 0.320 nan 8.280 nan 0.000 0.552 191 Q N -0.005 119.920 119.800 0.209 0.000 2.170 191 Q HA -0.167 4.176 4.340 0.005 0.000 0.203 191 Q C 2.036 178.102 176.000 0.109 0.000 0.976 191 Q CA 1.331 57.216 55.803 0.137 0.000 0.858 191 Q CB -0.212 28.595 28.738 0.114 0.000 0.907 191 Q HN 0.526 nan 8.270 nan 0.000 0.433 192 L N -0.158 121.139 121.223 0.123 0.000 2.093 192 L HA -0.168 4.176 4.340 0.005 0.000 0.208 192 L C 1.807 178.697 176.870 0.033 0.000 1.085 192 L CA 0.869 55.761 54.840 0.086 0.000 0.755 192 L CB -0.139 42.012 42.059 0.153 0.000 0.904 192 L HN 0.219 nan 8.230 nan 0.000 0.435 193 L N -0.893 120.370 121.223 0.066 0.000 2.591 193 L HA 0.085 4.429 4.340 0.005 0.000 0.228 193 L C 0.258 177.164 176.870 0.060 0.000 1.133 193 L CA 0.060 54.926 54.840 0.044 0.000 0.880 193 L CB -0.576 41.525 42.059 0.071 0.000 1.033 193 L HN 0.314 nan 8.230 nan 0.000 0.450 194 N N 0.172 118.916 118.700 0.073 0.000 2.721 194 N HA -0.227 4.516 4.740 0.005 0.000 0.249 194 N C -0.126 175.436 175.510 0.087 0.000 1.072 194 N CA 0.463 53.555 53.050 0.070 0.000 0.710 194 N CB -0.858 37.655 38.487 0.043 0.000 0.993 194 N HN 0.534 nan 8.380 nan 0.000 0.547 195 Q N 0.182 120.066 119.800 0.140 0.000 2.235 195 Q HA 0.411 4.754 4.340 0.005 0.000 0.256 195 Q C -2.227 173.861 176.000 0.147 0.000 0.951 195 Q CA -1.867 54.036 55.803 0.168 0.000 0.890 195 Q CB 1.362 30.266 28.738 0.277 0.000 1.279 195 Q HN 0.085 nan 8.270 nan 0.000 0.444 196 P HA -0.024 nan 4.420 nan 0.000 0.269 196 P C -0.658 176.519 177.300 -0.205 0.000 1.209 196 P CA -0.358 62.720 63.100 -0.035 0.000 0.776 196 P CB 0.497 32.169 31.700 -0.046 0.000 0.876 197 L N 3.194 124.260 121.223 -0.262 0.000 2.597 197 L HA 0.136 4.479 4.340 0.005 0.000 0.271 197 L C -0.370 176.157 176.870 -0.571 0.000 1.157 197 L CA 1.059 55.585 54.840 -0.524 0.000 0.928 197 L CB -0.808 41.109 42.059 -0.236 0.000 1.216 197 L HN 0.195 nan 8.230 nan 0.000 0.481 198 D N 3.849 123.672 120.400 -0.962 0.000 2.593 198 D HA 0.208 4.851 4.640 0.005 0.000 0.251 198 D C 0.370 176.451 176.300 -0.366 0.000 1.140 198 D CA -0.242 53.456 54.000 -0.503 0.000 0.855 198 D CB 1.655 42.261 40.800 -0.323 0.000 1.267 198 D HN 0.610 nan 8.370 nan 0.000 0.532 199 E N 0.163 120.242 120.200 -0.202 0.000 2.481 199 E HA -0.006 4.347 4.350 0.005 0.000 0.195 199 E C 0.563 177.102 176.600 -0.102 0.000 1.047 199 E CA 0.143 56.472 56.400 -0.117 0.000 0.867 199 E CB 0.361 30.010 29.700 -0.085 0.000 0.858 199 E HN 0.149 nan 8.360 nan 0.000 0.513 200 S N 0.758 116.397 115.700 -0.103 0.000 2.558 200 S HA -0.059 4.414 4.470 0.005 0.000 0.293 200 S C 1.054 175.579 174.600 -0.125 0.000 1.292 200 S CA -0.404 57.742 58.200 -0.090 0.000 1.063 200 S CB 0.490 63.646 63.200 -0.074 0.000 0.831 200 S HN 0.248 nan 8.310 nan 0.000 0.499 201 L N 4.979 126.126 121.223 -0.127 0.000 2.093 201 L HA 0.020 4.364 4.340 0.005 0.000 0.208 201 L C 2.151 178.893 176.870 -0.214 0.000 1.085 201 L CA 1.854 56.582 54.840 -0.186 0.000 0.755 201 L CB -0.637 41.367 42.059 -0.092 0.000 0.904 201 L HN 0.661 nan 8.230 nan 0.000 0.435 202 E N -0.229 119.889 120.200 -0.136 0.000 2.072 202 E HA -0.141 4.212 4.350 0.005 0.000 0.190 202 E C 2.422 178.958 176.600 -0.107 0.000 0.982 202 E CA 1.340 57.666 56.400 -0.122 0.000 0.803 202 E CB -0.558 29.098 29.700 -0.074 0.000 0.755 202 E HN 0.717 nan 8.360 nan 0.000 0.453 203 S N 0.881 116.541 115.700 -0.068 0.000 2.383 203 S HA -0.119 4.355 4.470 0.005 0.000 0.229 203 S C 2.206 176.801 174.600 -0.009 0.000 1.030 203 S CA 0.839 59.042 58.200 0.006 0.000 1.002 203 S CB -0.548 62.684 63.200 0.054 0.000 0.829 203 S HN 0.171 nan 8.310 nan 0.000 0.467 204 L N 0.776 121.907 121.223 -0.152 0.000 2.056 204 L HA -0.036 4.307 4.340 0.005 0.000 0.207 204 L C 2.910 179.563 176.870 -0.361 0.000 1.078 204 L CA 1.521 56.123 54.840 -0.396 0.000 0.749 204 L CB -0.395 41.121 42.059 -0.906 0.000 0.901 204 L HN 0.330 nan 8.230 nan 0.000 0.433 205 K N -0.422 119.783 120.400 -0.325 0.000 2.057 205 K HA -0.210 4.114 4.320 0.005 0.000 0.207 205 K C 2.146 178.694 176.600 -0.086 0.000 1.049 205 K CA 1.389 57.496 56.287 -0.300 0.000 0.931 205 K CB -0.069 32.083 32.500 -0.580 0.000 0.714 205 K HN 0.360 nan 8.250 nan 0.000 0.440 206 Q N 0.152 119.915 119.800 -0.062 0.000 2.016 206 Q HA -0.126 4.217 4.340 0.005 0.000 0.200 206 Q C 2.218 178.251 176.000 0.055 0.000 0.978 206 Q CA 1.609 57.423 55.803 0.018 0.000 0.833 206 Q CB -0.239 28.508 28.738 0.014 0.000 0.895 206 Q HN 0.332 nan 8.270 nan 0.000 0.427 207 A N 0.342 123.164 122.820 0.004 0.000 1.917 207 A HA -0.185 4.138 4.320 0.005 0.000 0.219 207 A C 2.261 179.893 177.584 0.080 0.000 1.182 207 A CA 1.677 53.699 52.037 -0.025 0.000 0.633 207 A CB -0.941 17.861 19.000 -0.330 0.000 0.819 207 A HN 0.298 nan 8.150 nan 0.000 0.448 208 V N -0.478 119.469 119.914 0.054 0.000 2.970 208 V HA -0.055 4.068 4.120 0.005 0.000 0.260 208 V C 1.890 178.121 176.094 0.227 0.000 1.100 208 V CA 2.115 64.456 62.300 0.068 0.000 1.122 208 V CB -0.057 31.923 31.823 0.261 0.000 0.721 208 V HN 0.508 nan 8.190 nan 0.000 0.483 209 S N -0.910 114.941 115.700 0.252 0.000 2.540 209 S HA 0.226 4.699 4.470 0.005 0.000 0.218 209 S C 0.617 175.338 174.600 0.202 0.000 0.977 209 S CA -0.262 58.084 58.200 0.244 0.000 0.918 209 S CB 0.192 63.543 63.200 0.253 0.000 0.806 209 S HN 0.559 nan 8.310 nan 0.000 0.496 210 Q N 2.371 122.306 119.800 0.225 0.000 2.392 210 Q HA 0.174 4.518 4.340 0.005 0.000 0.262 210 Q C -1.689 174.374 176.000 0.106 0.000 1.003 210 Q CA -1.749 54.143 55.803 0.147 0.000 0.888 210 Q CB 0.507 29.323 28.738 0.130 0.000 1.260 210 Q HN 0.006 nan 8.270 nan 0.000 0.435 211 P HA -0.223 nan 4.420 nan 0.000 0.220 211 P C 0.760 178.017 177.300 -0.072 0.000 1.142 211 P CA 0.808 63.907 63.100 -0.002 0.000 0.801 211 P CB 0.205 31.898 31.700 -0.012 0.000 0.764 212 L N -1.636 119.474 121.223 -0.189 0.000 2.156 212 L HA 0.017 4.360 4.340 0.005 0.000 0.208 212 L C 1.585 178.170 176.870 -0.475 0.000 1.095 212 L CA 1.716 56.305 54.840 -0.419 0.000 0.770 212 L CB -0.937 40.702 42.059 -0.700 0.000 0.914 212 L HN -0.203 nan 8.230 nan 0.000 0.439 213 F N 0.179 120.143 119.950 0.023 0.000 2.639 213 F HA 0.222 4.753 4.527 0.005 0.000 0.300 213 F C 0.908 176.721 175.800 0.022 0.000 1.109 213 F CA -0.921 57.097 58.000 0.029 0.000 1.335 213 F CB -0.764 38.261 39.000 0.042 0.000 1.014 213 F HN 0.158 nan 8.300 nan 0.000 0.537 214 E N 0.097 120.367 120.200 0.116 0.000 2.414 214 E HA 0.318 4.671 4.350 0.005 0.000 0.263 214 E C 1.229 177.858 176.600 0.049 0.000 1.000 214 E CA 0.494 56.937 56.400 0.071 0.000 0.914 214 E CB 0.612 30.332 29.700 0.033 0.000 0.948 214 E HN 0.359 nan 8.360 nan 0.000 0.444 215 G N 3.306 112.122 108.800 0.027 0.000 2.143 215 G HA2 -0.275 3.688 3.960 0.005 0.000 0.248 215 G HA3 -0.275 3.688 3.960 0.005 0.000 0.248 215 G C 0.035 174.953 174.900 0.031 0.000 0.991 215 G CA 0.225 45.332 45.100 0.011 0.000 0.689 215 G HN 0.571 nan 8.290 nan 0.000 0.522 216 I N 0.453 121.054 120.570 0.053 0.000 2.336 216 I HA 0.300 4.473 4.170 0.005 0.000 0.292 216 I C 1.392 177.529 176.117 0.034 0.000 0.991 216 I CA -0.442 60.904 61.300 0.077 0.000 1.227 216 I CB 1.573 39.656 38.000 0.138 0.000 1.366 216 I HN 0.297 nan 8.210 nan 0.000 0.466 217 E N 5.638 125.870 120.200 0.054 0.000 2.006 217 E HA -0.111 4.242 4.350 0.005 0.000 0.192 217 E C -0.328 176.273 176.600 0.002 0.000 0.993 217 E CA 1.268 57.674 56.400 0.010 0.000 0.808 217 E CB 0.238 29.999 29.700 0.101 0.000 0.764 217 E HN 0.546 nan 8.360 nan 0.000 0.449 218 W N 0.386 121.739 121.300 0.089 0.000 2.376 218 W HA 0.470 5.135 4.660 0.007 0.000 0.312 218 W C -0.974 175.547 176.519 0.003 0.000 1.060 218 W CA -0.601 56.772 57.345 0.046 0.000 1.221 218 W CB 1.101 30.549 29.460 -0.021 0.000 1.281 218 W HN 0.019 nan 8.180 nan 0.000 0.456 219 I N 5.692 126.399 120.570 0.229 0.000 2.382 219 I HA 0.330 4.504 4.170 0.005 0.000 0.285 219 I C -0.482 175.713 176.117 0.130 0.000 1.007 219 I CA -0.640 60.725 61.300 0.108 0.000 1.142 219 I CB 0.783 38.764 38.000 -0.033 0.000 1.289 219 I HN 0.188 nan 8.210 nan 0.000 0.453 220 I N 7.234 127.870 120.570 0.109 0.000 2.359 220 I HA 0.314 4.487 4.170 0.005 0.000 0.284 220 I C -0.560 175.604 176.117 0.077 0.000 1.018 220 I CA -0.699 60.654 61.300 0.089 0.000 1.173 220 I CB 1.432 39.450 38.000 0.029 0.000 1.326 220 I HN 0.178 nan 8.210 nan 0.000 0.462 221 V N 5.273 125.266 119.914 0.132 0.000 2.328 221 V HA 0.252 4.375 4.120 0.005 0.000 0.278 221 V C 0.506 176.685 176.094 0.141 0.000 1.021 221 V CA -0.640 61.751 62.300 0.151 0.000 0.838 221 V CB 1.403 33.372 31.823 0.243 0.000 0.999 221 V HN 0.842 nan 8.190 nan 0.000 0.447 222 S N 5.830 121.585 115.700 0.091 0.000 2.531 222 S HA 0.427 4.900 4.470 0.005 0.000 0.279 222 S C 0.365 175.013 174.600 0.080 0.000 1.305 222 S CA -0.421 57.823 58.200 0.073 0.000 1.058 222 S CB 0.611 63.840 63.200 0.048 0.000 0.899 222 S HN 0.586 nan 8.310 nan 0.000 0.493 223 L N 3.257 124.524 121.223 0.073 0.000 2.728 223 L HA 0.407 4.750 4.340 0.005 0.000 0.238 223 L C 1.500 178.395 176.870 0.041 0.000 1.143 223 L CA 0.149 55.026 54.840 0.063 0.000 0.937 223 L CB -0.992 41.108 42.059 0.069 0.000 1.225 223 L HN 1.169 nan 8.230 nan 0.000 0.507 224 G N 0.598 109.419 108.800 0.036 0.000 2.475 224 G HA2 -0.282 3.682 3.960 0.005 0.000 0.223 224 G HA3 -0.282 3.682 3.960 0.005 0.000 0.223 224 G C 0.709 175.620 174.900 0.019 0.000 1.201 224 G CA 0.101 45.216 45.100 0.025 0.000 0.962 224 G HN 0.097 nan 8.290 nan 0.000 0.586 225 A N -0.839 121.989 122.820 0.014 0.000 1.883 225 A HA -0.043 4.280 4.320 0.005 0.000 0.217 225 A C 2.358 179.947 177.584 0.008 0.000 1.186 225 A CA 3.067 55.109 52.037 0.008 0.000 0.624 225 A CB -0.862 18.142 19.000 0.006 0.000 0.822 225 A HN 1.525 nan 8.150 nan 0.000 0.444 226 Q N -1.332 118.476 119.800 0.012 0.000 2.146 226 Q HA -0.058 4.285 4.340 0.005 0.000 0.217 226 Q C 1.144 177.155 176.000 0.017 0.000 1.023 226 Q CA 2.990 58.803 55.803 0.016 0.000 0.903 226 Q CB -0.361 28.392 28.738 0.024 0.000 0.990 226 Q HN 1.086 nan 8.270 nan 0.000 0.413 227 G N -2.185 106.629 108.800 0.023 0.000 2.217 227 G HA2 0.333 4.296 3.960 0.005 0.000 0.126 227 G HA3 0.333 4.296 3.960 0.005 0.000 0.126 227 G C -1.516 173.410 174.900 0.043 0.000 1.293 227 G CA -0.185 44.926 45.100 0.018 0.000 1.219 227 G HN 0.883 nan 8.290 nan 0.000 0.477 228 A N -0.870 121.984 122.820 0.058 0.000 2.479 228 A HA 0.891 5.214 4.320 0.005 0.000 0.296 228 A C -1.509 176.187 177.584 0.187 0.000 1.121 228 A CA -0.204 51.893 52.037 0.101 0.000 0.743 228 A CB 1.792 20.823 19.000 0.051 0.000 1.323 228 A HN 2.050 nan 8.150 nan 0.000 0.415 229 F N 0.900 120.891 119.950 0.068 0.000 2.507 229 F HA 0.751 5.281 4.527 0.005 0.000 0.325 229 F C -0.122 175.764 175.800 0.143 0.000 1.116 229 F CA -0.197 57.865 58.000 0.104 0.000 0.930 229 F CB 1.601 40.647 39.000 0.076 0.000 1.146 229 F HN 0.898 nan 8.300 nan 0.000 0.447 230 A N 5.922 128.452 122.820 -0.483 0.000 2.498 230 A HA 0.656 4.980 4.320 0.005 0.000 0.298 230 A C -1.670 175.717 177.584 -0.329 0.000 1.075 230 A CA -0.946 50.962 52.037 -0.214 0.000 0.714 230 A CB 1.795 20.899 19.000 0.173 0.000 1.299 230 A HN 0.757 nan 8.150 nan 0.000 0.407 231 K N 1.631 121.953 120.400 -0.130 0.000 2.450 231 K HA 0.346 4.669 4.320 0.005 0.000 0.257 231 K C -1.473 174.982 176.600 -0.243 0.000 0.953 231 K CA -0.328 55.827 56.287 -0.221 0.000 0.844 231 K CB 0.754 33.198 32.500 -0.094 0.000 1.103 231 K HN 0.957 nan 8.250 nan 0.000 0.429 232 H N 6.097 124.810 119.070 -0.595 0.000 2.638 232 H HA 0.151 4.711 4.556 0.006 0.000 0.303 232 H C -0.116 174.809 175.328 -0.671 0.000 1.034 232 H CA -0.305 55.200 56.048 -0.904 0.000 1.225 232 H CB 0.521 29.393 29.762 -1.482 0.000 1.394 232 H HN 0.881 nan 8.280 nan 0.000 0.477 233 N N 2.543 120.786 118.700 -0.762 0.000 1.518 233 N HA -0.323 4.420 4.740 0.005 0.000 0.146 233 N C 0.669 175.721 175.510 -0.764 0.000 0.621 233 N CA 1.944 54.541 53.050 -0.756 0.000 1.108 233 N CB -0.947 37.062 38.487 -0.795 0.000 1.310 233 N HN 0.762 nan 8.380 nan 0.000 0.457 234 H N 0.767 119.551 119.070 -0.477 0.000 2.622 234 H HA 0.246 4.806 4.556 0.006 0.000 0.269 234 H C 0.090 174.994 175.328 -0.706 0.000 0.977 234 H CA 0.627 56.382 56.048 -0.489 0.000 1.179 234 H CB 0.223 29.819 29.762 -0.276 0.000 1.458 234 H HN 0.296 nan 8.280 nan 0.000 0.531 235 T N 1.862 116.048 114.554 -0.614 0.000 2.856 235 T HA 0.300 4.653 4.350 0.005 0.000 0.292 235 T C -0.204 173.946 174.700 -0.915 0.000 0.980 235 T CA -0.167 61.539 62.100 -0.657 0.000 1.091 235 T CB 0.546 69.083 68.868 -0.552 0.000 0.936 235 T HN -0.085 nan 8.240 nan 0.000 0.503 236 F N 2.141 121.831 119.950 -0.433 0.000 2.482 236 F HA 0.548 5.078 4.527 0.005 0.000 0.331 236 F C -0.341 175.166 175.800 -0.488 0.000 1.115 236 F CA -1.096 56.657 58.000 -0.411 0.000 0.955 236 F CB 1.052 39.943 39.000 -0.181 0.000 1.136 236 F HN 0.484 nan 8.300 nan 0.000 0.452 237 Y N 1.254 121.529 120.300 -0.041 0.000 2.509 237 Y HA 0.673 5.227 4.550 0.006 0.000 0.341 237 Y C -0.064 175.813 175.900 -0.037 0.000 1.038 237 Y CA -1.204 56.878 58.100 -0.030 0.000 1.089 237 Y CB 1.849 40.285 38.460 -0.039 0.000 1.241 237 Y HN 0.426 nan 8.280 nan 0.000 0.468 238 R N 1.048 121.660 120.500 0.187 0.000 2.534 238 R HA 0.711 5.054 4.340 0.005 0.000 0.301 238 R C -2.026 174.315 176.300 0.068 0.000 0.961 238 R CA -0.713 55.476 56.100 0.148 0.000 0.871 238 R CB 1.415 31.808 30.300 0.154 0.000 1.170 238 R HN 0.568 nan 8.270 nan 0.000 0.446 239 V N 4.385 124.324 119.914 0.041 0.000 2.333 239 V HA 0.246 4.369 4.120 0.005 0.000 0.274 239 V C -0.350 175.731 176.094 -0.022 0.000 1.028 239 V CA -0.758 61.524 62.300 -0.031 0.000 0.851 239 V CB 1.241 33.029 31.823 -0.060 0.000 1.000 239 V HN 0.795 nan 8.190 nan 0.000 0.456 240 N N 5.732 124.407 118.700 -0.041 0.000 2.437 240 N HA 0.538 5.281 4.740 0.005 0.000 0.243 240 N C -0.398 175.078 175.510 -0.057 0.000 1.041 240 N CA -0.423 52.608 53.050 -0.033 0.000 0.940 240 N CB 1.095 39.569 38.487 -0.023 0.000 1.133 240 N HN 0.792 nan 8.380 nan 0.000 0.506 241 I N -0.368 120.176 120.570 -0.043 0.000 2.493 241 I HA 0.683 4.857 4.170 0.005 0.000 0.298 241 I C -2.066 174.028 176.117 -0.038 0.000 0.998 241 I CA -2.198 59.069 61.300 -0.054 0.000 1.137 241 I CB 1.382 39.351 38.000 -0.052 0.000 1.310 241 I HN 0.273 nan 8.210 nan 0.000 0.445 242 P HA 0.192 nan 4.420 nan 0.000 0.296 242 P C -0.523 176.767 177.300 -0.018 0.000 1.295 242 P CA -0.155 62.928 63.100 -0.028 0.000 0.754 242 P CB 0.138 31.820 31.700 -0.031 0.000 1.311 243 T N -0.014 114.533 114.554 -0.011 0.000 2.829 243 T HA 0.667 5.020 4.350 0.005 0.000 0.282 243 T C 0.397 175.095 174.700 -0.003 0.000 0.990 243 T CA -0.458 61.639 62.100 -0.006 0.000 1.028 243 T CB 0.368 69.235 68.868 -0.002 0.000 0.951 243 T HN 0.426 nan 8.240 nan 0.000 0.460 244 I N -1.666 118.905 120.570 0.000 0.000 3.074 244 I HA 0.753 4.926 4.170 0.005 0.000 0.310 244 I C -0.694 175.427 176.117 0.008 0.000 1.153 244 I CA -1.152 60.151 61.300 0.005 0.000 0.993 244 I CB 2.370 40.373 38.000 0.006 0.000 1.237 244 I HN 0.353 nan 8.210 nan 0.000 0.443 245 S N 2.761 118.468 115.700 0.011 0.000 2.438 245 S HA 0.432 4.905 4.470 0.005 0.000 0.293 245 S C -0.114 174.496 174.600 0.016 0.000 1.141 245 S CA -0.740 57.468 58.200 0.012 0.000 1.080 245 S CB 1.147 64.355 63.200 0.013 0.000 0.978 245 S HN 0.570 nan 8.310 nan 0.000 0.479 246 V N 4.109 124.032 119.914 0.014 0.000 2.427 246 V HA 0.337 4.460 4.120 0.005 0.000 0.268 246 V C 0.684 176.789 176.094 0.018 0.000 1.046 246 V CA -0.092 62.218 62.300 0.017 0.000 0.970 246 V CB -0.120 31.713 31.823 0.016 0.000 1.001 246 V HN 0.888 nan 8.190 nan 0.000 0.476 247 L N 2.623 123.860 121.223 0.022 0.000 2.221 247 L HA 0.368 4.712 4.340 0.005 0.000 0.202 247 L C 0.854 177.737 176.870 0.021 0.000 1.074 247 L CA 0.755 55.608 54.840 0.021 0.000 0.795 247 L CB 0.174 42.248 42.059 0.025 0.000 0.960 247 L HN 0.799 nan 8.230 nan 0.000 0.458 248 N N -0.830 117.886 118.700 0.027 0.000 2.599 248 N HA 0.192 4.936 4.740 0.005 0.000 0.283 248 N C -2.436 173.093 175.510 0.031 0.000 1.160 248 N CA -1.269 51.798 53.050 0.027 0.000 0.869 248 N CB 1.766 40.270 38.487 0.029 0.000 1.448 248 N HN -0.234 nan 8.380 nan 0.000 0.535 249 P HA 0.117 nan 4.420 nan 0.000 0.257 249 P C -0.326 176.992 177.300 0.030 0.000 1.325 249 P CA 0.098 63.215 63.100 0.028 0.000 0.850 249 P CB 0.298 32.012 31.700 0.023 0.000 1.324 250 V N 0.689 120.622 119.914 0.032 0.000 2.488 250 V HA 0.480 4.603 4.120 0.005 0.000 0.277 250 V C 1.626 177.744 176.094 0.040 0.000 1.046 250 V CA 0.846 63.166 62.300 0.034 0.000 0.986 250 V CB 0.033 31.875 31.823 0.031 0.000 0.989 250 V HN 0.449 nan 8.190 nan 0.000 0.475 251 G N 3.850 112.674 108.800 0.039 0.000 2.157 251 G HA2 -0.309 3.655 3.960 0.005 0.000 0.248 251 G HA3 -0.309 3.655 3.960 0.005 0.000 0.248 251 G C 1.135 176.058 174.900 0.039 0.000 0.979 251 G CA 0.681 45.806 45.100 0.042 0.000 0.650 251 G HN 0.880 nan 8.290 nan 0.000 0.529 252 S N -0.189 115.531 115.700 0.035 0.000 2.383 252 S HA 0.087 4.560 4.470 0.005 0.000 0.227 252 S C 2.624 177.237 174.600 0.022 0.000 1.026 252 S CA 1.946 60.163 58.200 0.029 0.000 0.981 252 S CB -0.537 62.679 63.200 0.026 0.000 0.818 252 S HN 1.465 nan 8.310 nan 0.000 0.472 253 G N 1.298 110.113 108.800 0.024 0.000 2.418 253 G HA2 -0.191 3.772 3.960 0.005 0.000 0.217 253 G HA3 -0.191 3.772 3.960 0.005 0.000 0.217 253 G C 1.173 176.082 174.900 0.016 0.000 1.158 253 G CA 1.082 46.194 45.100 0.020 0.000 0.771 253 G HN 0.536 nan 8.290 nan 0.000 0.545 254 D N 0.925 121.339 120.400 0.023 0.000 2.106 254 D HA -0.102 4.542 4.640 0.005 0.000 0.191 254 D C 2.789 179.097 176.300 0.013 0.000 0.997 254 D CA 1.399 55.413 54.000 0.023 0.000 0.834 254 D CB -0.531 40.289 40.800 0.035 0.000 0.956 254 D HN 0.240 nan 8.370 nan 0.000 0.448 255 S N -0.033 115.676 115.700 0.016 0.000 2.370 255 S HA -0.124 4.349 4.470 0.005 0.000 0.226 255 S C 2.118 176.718 174.600 -0.001 0.000 1.033 255 S CA 1.460 59.665 58.200 0.009 0.000 1.011 255 S CB -0.328 62.882 63.200 0.016 0.000 0.852 255 S HN 0.324 nan 8.310 nan 0.000 0.457 256 T N 1.788 116.339 114.554 -0.004 0.000 2.821 256 T HA -0.039 4.314 4.350 0.005 0.000 0.267 256 T C 1.918 176.593 174.700 -0.041 0.000 1.046 256 T CA 1.111 63.198 62.100 -0.022 0.000 1.139 256 T CB -0.363 68.493 68.868 -0.021 0.000 0.871 256 T HN 0.197 nan 8.240 nan 0.000 0.454 257 V N 1.876 121.772 119.914 -0.030 0.000 2.295 257 V HA -0.176 3.947 4.120 0.005 0.000 0.246 257 V C 2.933 178.999 176.094 -0.047 0.000 1.049 257 V CA 1.697 63.974 62.300 -0.039 0.000 1.024 257 V CB -1.265 30.547 31.823 -0.019 0.000 0.648 257 V HN 0.527 nan 8.190 nan 0.000 0.447 258 A N 0.464 123.265 122.820 -0.032 0.000 1.940 258 A HA -0.124 4.199 4.320 0.005 0.000 0.219 258 A C 2.374 179.927 177.584 -0.051 0.000 1.176 258 A CA 2.085 54.100 52.037 -0.038 0.000 0.631 258 A CB -1.103 17.882 19.000 -0.026 0.000 0.814 258 A HN 0.548 nan 8.150 nan 0.000 0.446 259 G N -0.179 108.595 108.800 -0.044 0.000 2.394 259 G HA2 -0.088 3.876 3.960 0.005 0.000 0.214 259 G HA3 -0.088 3.876 3.960 0.005 0.000 0.214 259 G C 1.513 176.356 174.900 -0.095 0.000 1.176 259 G CA 0.936 46.011 45.100 -0.041 0.000 0.786 259 G HN 0.458 nan 8.290 nan 0.000 0.533 260 I N 1.223 121.713 120.570 -0.133 0.000 2.208 260 I HA -0.191 3.982 4.170 0.005 0.000 0.245 260 I C 2.943 178.945 176.117 -0.192 0.000 1.097 260 I CA 1.615 62.785 61.300 -0.215 0.000 1.363 260 I CB -0.404 37.463 38.000 -0.223 0.000 1.051 260 I HN 0.103 nan 8.210 nan 0.000 0.413 261 T N -0.719 113.755 114.554 -0.134 0.000 2.857 261 T HA -0.163 4.190 4.350 0.005 0.000 0.266 261 T C 2.066 176.690 174.700 -0.127 0.000 1.048 261 T CA 1.540 63.568 62.100 -0.119 0.000 1.139 261 T CB -0.267 68.549 68.868 -0.087 0.000 0.874 261 T HN 0.400 nan 8.240 nan 0.000 0.455 262 S N 1.592 117.225 115.700 -0.112 0.000 2.368 262 S HA -0.068 4.406 4.470 0.005 0.000 0.225 262 S C 2.426 176.961 174.600 -0.109 0.000 1.030 262 S CA 1.297 59.433 58.200 -0.107 0.000 0.999 262 S CB -0.576 62.572 63.200 -0.087 0.000 0.844 262 S HN 0.495 nan 8.310 nan 0.000 0.459 263 A N 1.880 124.630 122.820 -0.115 0.000 1.902 263 A HA 0.036 4.359 4.320 0.005 0.000 0.217 263 A C 2.193 179.695 177.584 -0.138 0.000 1.181 263 A CA 1.501 53.470 52.037 -0.114 0.000 0.623 263 A CB -0.688 18.221 19.000 -0.151 0.000 0.818 263 A HN 0.594 nan 8.150 nan 0.000 0.443 264 I N -0.692 119.775 120.570 -0.173 0.000 2.252 264 I HA -0.188 3.985 4.170 0.005 0.000 0.245 264 I C 2.448 178.402 176.117 -0.271 0.000 1.102 264 I CA 1.197 62.387 61.300 -0.184 0.000 1.385 264 I CB -1.205 36.706 38.000 -0.147 0.000 1.064 264 I HN 0.374 nan 8.210 nan 0.000 0.414 265 L N 1.422 122.508 121.223 -0.227 0.000 2.042 265 L HA -0.148 4.195 4.340 0.005 0.000 0.210 265 L C 1.703 178.464 176.870 -0.181 0.000 1.076 265 L CA 1.924 56.613 54.840 -0.253 0.000 0.749 265 L CB -0.582 41.322 42.059 -0.259 0.000 0.893 265 L HN 0.248 nan 8.230 nan 0.000 0.432 266 N N -0.969 117.678 118.700 -0.089 0.000 2.268 266 N HA -0.000 4.743 4.740 0.005 0.000 0.204 266 N C -0.352 175.231 175.510 0.120 0.000 1.124 266 N CA 0.266 53.360 53.050 0.074 0.000 0.838 266 N CB -0.217 38.305 38.487 0.058 0.000 0.994 266 N HN 0.473 nan 8.380 nan 0.000 0.489 267 H N 0.075 119.175 119.070 0.050 0.000 2.690 267 H HA -0.169 4.390 4.556 0.006 0.000 0.309 267 H C -0.176 175.179 175.328 0.046 0.000 1.138 267 H CA 0.703 56.781 56.048 0.050 0.000 1.142 267 H CB -1.965 27.830 29.762 0.054 0.000 1.410 267 H HN 0.390 nan 8.280 nan 0.000 0.409 268 E N 1.377 121.629 120.200 0.087 0.000 2.422 268 E HA 0.012 4.366 4.350 0.005 0.000 0.260 268 E C 1.123 177.777 176.600 0.090 0.000 1.108 268 E CA -0.206 56.238 56.400 0.074 0.000 0.943 268 E CB 0.469 30.190 29.700 0.036 0.000 0.961 268 E HN 0.505 nan 8.360 nan 0.000 0.443 269 N N 1.967 120.725 118.700 0.097 0.000 2.317 269 N HA -0.062 4.682 4.740 0.005 0.000 0.245 269 N C -0.079 175.504 175.510 0.122 0.000 1.294 269 N CA -0.123 52.998 53.050 0.118 0.000 0.924 269 N CB 0.688 39.233 38.487 0.097 0.000 1.186 269 N HN 0.288 nan 8.380 nan 0.000 0.495 270 D N -0.412 120.097 120.400 0.182 0.000 2.144 270 D HA -0.117 4.527 4.640 0.005 0.000 0.200 270 D C 1.597 177.891 176.300 -0.011 0.000 0.978 270 D CA 1.320 55.446 54.000 0.211 0.000 0.833 270 D CB -0.384 40.604 40.800 0.314 0.000 0.961 270 D HN 0.595 nan 8.370 nan 0.000 0.470 271 H N 0.267 119.239 119.070 -0.163 0.000 2.321 271 H HA -0.093 4.466 4.556 0.005 0.000 0.300 271 H C 1.384 176.634 175.328 -0.130 0.000 1.087 271 H CA 1.183 57.115 56.048 -0.194 0.000 1.319 271 H CB 0.154 29.856 29.762 -0.099 0.000 1.379 271 H HN 0.088 nan 8.280 nan 0.000 0.501 272 D N 0.594 121.066 120.400 0.120 0.000 2.182 272 D HA -0.126 4.518 4.640 0.005 0.000 0.201 272 D C 2.222 178.576 176.300 0.090 0.000 0.986 272 D CA 0.455 54.565 54.000 0.182 0.000 0.847 272 D CB -0.055 40.861 40.800 0.193 0.000 0.942 272 D HN 0.239 nan 8.370 nan 0.000 0.467 273 L N -0.250 120.933 121.223 -0.065 0.000 2.044 273 L HA -0.053 4.290 4.340 0.005 0.000 0.205 273 L C 1.958 178.668 176.870 -0.267 0.000 1.075 273 L CA 0.917 55.627 54.840 -0.218 0.000 0.747 273 L CB -0.050 41.738 42.059 -0.452 0.000 0.903 273 L HN 0.054 nan 8.230 nan 0.000 0.435 274 L N -0.166 120.871 121.223 -0.310 0.000 2.083 274 L HA -0.213 4.130 4.340 0.005 0.000 0.209 274 L C 2.687 179.432 176.870 -0.208 0.000 1.083 274 L CA 1.399 56.070 54.840 -0.282 0.000 0.752 274 L CB -0.469 41.413 42.059 -0.294 0.000 0.899 274 L HN 0.257 nan 8.230 nan 0.000 0.433 275 K N 0.035 120.304 120.400 -0.219 0.000 2.025 275 K HA -0.219 4.104 4.320 0.005 0.000 0.207 275 K C 2.147 178.701 176.600 -0.076 0.000 1.049 275 K CA 1.215 57.331 56.287 -0.285 0.000 0.933 275 K CB -0.172 31.895 32.500 -0.722 0.000 0.714 275 K HN 0.173 nan 8.250 nan 0.000 0.438 276 K N 1.166 121.641 120.400 0.125 0.000 2.026 276 K HA -0.141 4.182 4.320 0.005 0.000 0.208 276 K C 2.231 178.872 176.600 0.069 0.000 1.048 276 K CA 1.260 57.674 56.287 0.212 0.000 0.929 276 K CB -0.150 32.483 32.500 0.221 0.000 0.713 276 K HN 0.127 nan 8.250 nan 0.000 0.439 277 A N 1.807 124.605 122.820 -0.036 0.000 1.917 277 A HA -0.217 4.106 4.320 0.005 0.000 0.219 277 A C 1.841 179.397 177.584 -0.046 0.000 1.182 277 A CA 1.928 53.923 52.037 -0.070 0.000 0.633 277 A CB -0.625 18.288 19.000 -0.146 0.000 0.819 277 A HN 0.446 nan 8.150 nan 0.000 0.448 278 N N -1.092 117.570 118.700 -0.064 0.000 2.333 278 N HA -0.073 4.670 4.740 0.005 0.000 0.178 278 N C 1.601 177.080 175.510 -0.053 0.000 1.018 278 N CA 1.581 54.594 53.050 -0.062 0.000 0.882 278 N CB -0.239 38.195 38.487 -0.089 0.000 0.984 278 N HN 0.489 nan 8.380 nan 0.000 0.434 279 T N 2.176 116.695 114.554 -0.059 0.000 2.777 279 T HA 0.030 4.383 4.350 0.005 0.000 0.266 279 T C 2.167 176.867 174.700 0.000 0.000 1.040 279 T CA 0.577 62.625 62.100 -0.086 0.000 1.141 279 T CB -0.079 68.632 68.868 -0.260 0.000 0.868 279 T HN 0.130 nan 8.240 nan 0.000 0.444 280 L N 0.607 121.870 121.223 0.066 0.000 2.056 280 L HA 0.102 4.446 4.340 0.005 0.000 0.207 280 L C 2.017 178.907 176.870 0.033 0.000 1.078 280 L CA 0.513 55.402 54.840 0.081 0.000 0.749 280 L CB -1.286 40.821 42.059 0.080 0.000 0.901 280 L HN 0.295 nan 8.230 nan 0.000 0.433 284 N N 1.532 120.256 118.700 0.039 0.000 2.142 284 N HA -0.089 4.654 4.740 0.005 0.000 0.186 284 N C 1.642 177.188 175.510 0.061 0.000 1.023 284 N CA 1.775 54.860 53.050 0.058 0.000 0.852 284 N CB 0.099 38.615 38.487 0.049 0.000 0.998 284 N HN 0.390 nan 8.380 nan 0.000 0.424 285 A N 0.095 122.940 122.820 0.043 0.000 2.024 285 A HA -0.175 4.148 4.320 0.005 0.000 0.220 285 A C 1.987 179.595 177.584 0.040 0.000 1.164 285 A CA 1.375 53.435 52.037 0.037 0.000 0.643 285 A CB -0.525 18.491 19.000 0.026 0.000 0.806 285 A HN 0.541 nan 8.150 nan 0.000 0.451 286 Q N -0.493 119.335 119.800 0.046 0.000 2.389 286 Q HA 0.016 4.359 4.340 0.005 0.000 0.204 286 Q C -0.050 175.989 176.000 0.065 0.000 0.944 286 Q CA 0.264 56.096 55.803 0.048 0.000 0.908 286 Q CB 0.182 28.947 28.738 0.046 0.000 1.002 286 Q HN 0.539 nan 8.270 nan 0.000 0.493 287 E N -0.380 119.873 120.200 0.088 0.000 2.283 287 E HA 0.246 4.599 4.350 0.005 0.000 0.267 287 E C 0.180 176.826 176.600 0.077 0.000 1.045 287 E CA -0.103 56.368 56.400 0.119 0.000 0.884 287 E CB 1.381 31.216 29.700 0.226 0.000 1.106 287 E HN 0.078 nan 8.360 nan 0.000 0.408 288 A N 2.443 125.294 122.820 0.052 0.000 2.021 288 A HA -0.066 4.258 4.320 0.005 0.000 0.216 288 A C 0.707 178.300 177.584 0.014 0.000 1.163 288 A CA 0.648 52.698 52.037 0.021 0.000 0.676 288 A CB 0.016 19.014 19.000 -0.003 0.000 0.818 288 A HN 0.519 nan 8.150 nan 0.000 0.453 289 Q N 1.381 121.187 119.800 0.011 0.000 2.314 289 Q HA 0.289 4.633 4.340 0.005 0.000 0.257 289 Q C -0.850 175.206 176.000 0.093 0.000 0.975 289 Q CA -0.296 55.509 55.803 0.002 0.000 0.933 289 Q CB 0.700 29.346 28.738 -0.152 0.000 1.195 289 Q HN 0.280 nan 8.270 nan 0.000 0.426 290 T N 1.827 116.420 114.554 0.065 0.000 2.817 290 T HA 0.235 4.588 4.350 0.005 0.000 0.295 290 T C 0.971 175.729 174.700 0.098 0.000 0.958 290 T CA 0.500 62.644 62.100 0.073 0.000 1.157 290 T CB 0.364 69.260 68.868 0.048 0.000 0.898 290 T HN 0.922 nan 8.240 nan 0.000 0.536 291 G N 2.432 111.293 108.800 0.101 0.000 2.298 291 G HA2 -0.243 3.720 3.960 0.005 0.000 0.287 291 G HA3 -0.243 3.720 3.960 0.005 0.000 0.287 291 G C -0.408 174.590 174.900 0.163 0.000 1.075 291 G CA 0.020 45.181 45.100 0.101 0.000 0.960 291 G HN 0.889 nan 8.290 nan 0.000 0.502 292 Y N -0.626 119.687 120.300 0.022 0.000 2.470 292 Y HA 0.567 5.128 4.550 0.019 0.000 0.341 292 Y C -0.259 175.657 175.900 0.026 0.000 1.021 292 Y CA -0.630 57.482 58.100 0.021 0.000 1.025 292 Y CB 2.202 40.673 38.460 0.019 0.000 1.266 292 Y HN 0.880 nan 8.280 nan 0.000 0.448 293 V N 2.688 122.214 119.914 -0.646 0.000 2.656 293 V HA 0.579 4.703 4.120 0.005 0.000 0.307 293 V C -1.109 174.651 176.094 -0.556 0.000 1.051 293 V CA -0.947 61.117 62.300 -0.394 0.000 0.893 293 V CB 1.842 33.562 31.823 -0.173 0.000 0.999 293 V HN 0.846 nan 8.190 nan 0.000 0.426 294 N N 3.069 121.652 118.700 -0.196 0.000 2.469 294 N HA 0.376 5.119 4.740 0.005 0.000 0.239 294 N C 0.275 175.769 175.510 -0.028 0.000 1.053 294 N CA -0.437 52.566 53.050 -0.078 0.000 0.937 294 N CB 0.996 39.517 38.487 0.056 0.000 1.163 294 N HN 0.782 nan 8.380 nan 0.000 0.509 295 L N 2.753 123.942 121.223 -0.057 0.000 2.599 295 L HA 0.136 4.479 4.340 0.005 0.000 0.230 295 L C 1.561 178.453 176.870 0.037 0.000 1.141 295 L CA 0.157 54.990 54.840 -0.012 0.000 0.877 295 L CB -0.326 41.654 42.059 -0.131 0.000 1.009 295 L HN 0.413 nan 8.230 nan 0.000 0.447 296 N N 0.480 119.200 118.700 0.034 0.000 2.216 296 N HA -0.120 4.623 4.740 0.005 0.000 0.183 296 N C 1.166 176.717 175.510 0.068 0.000 1.017 296 N CA 1.160 54.236 53.050 0.043 0.000 0.861 296 N CB -0.273 38.235 38.487 0.035 0.000 0.986 296 N HN 0.481 nan 8.380 nan 0.000 0.428 297 N N -0.669 118.077 118.700 0.077 0.000 2.398 297 N HA -0.003 4.740 4.740 0.005 0.000 0.188 297 N C 1.044 176.611 175.510 0.094 0.000 1.122 297 N CA -0.201 52.892 53.050 0.071 0.000 0.866 297 N CB 0.055 38.573 38.487 0.051 0.000 0.970 297 N HN 0.236 nan 8.380 nan 0.000 0.462 298 Y N 2.003 122.303 120.300 0.001 0.000 2.070 298 Y HA -0.274 4.278 4.550 0.004 0.000 0.280 298 Y C 1.670 177.600 175.900 0.050 0.000 1.148 298 Y CA 1.799 59.905 58.100 0.010 0.000 1.125 298 Y CB -0.092 38.345 38.460 -0.038 0.000 0.975 298 Y HN 0.027 nan 8.280 nan 0.000 0.492 299 D N 0.156 120.678 120.400 0.204 0.000 2.092 299 D HA -0.186 4.458 4.640 0.005 0.000 0.193 299 D C 1.759 178.114 176.300 0.092 0.000 0.994 299 D CA 1.875 55.954 54.000 0.131 0.000 0.828 299 D CB -0.552 40.315 40.800 0.111 0.000 0.963 299 D HN 0.428 nan 8.370 nan 0.000 0.450 300 D N -0.024 120.413 120.400 0.062 0.000 2.117 300 D HA -0.098 4.546 4.640 0.005 0.000 0.197 300 D C 2.118 178.428 176.300 0.017 0.000 0.987 300 D CA 0.272 54.297 54.000 0.042 0.000 0.829 300 D CB -0.287 40.532 40.800 0.032 0.000 0.961 300 D HN 0.145 nan 8.370 nan 0.000 0.460 301 L N -0.637 120.581 121.223 -0.010 0.000 2.093 301 L HA -0.106 4.237 4.340 0.005 0.000 0.208 301 L C 2.101 178.924 176.870 -0.079 0.000 1.085 301 L CA 0.895 55.705 54.840 -0.049 0.000 0.755 301 L CB -0.158 41.861 42.059 -0.067 0.000 0.904 301 L HN -0.011 nan 8.230 nan 0.000 0.435 302 F N 0.927 120.713 119.950 -0.273 0.000 2.134 302 F HA -0.254 4.275 4.527 0.005 0.000 0.299 302 F C 2.065 177.782 175.800 -0.139 0.000 1.097 302 F CA 1.850 59.679 58.000 -0.285 0.000 1.264 302 F CB -0.185 38.568 39.000 -0.413 0.000 1.001 302 F HN 0.200 nan 8.300 nan 0.000 0.479 303 N N 0.026 118.782 118.700 0.092 0.000 2.459 303 N HA -0.123 4.620 4.740 0.005 0.000 0.181 303 N C 1.473 176.957 175.510 -0.043 0.000 1.046 303 N CA 0.747 53.824 53.050 0.045 0.000 0.904 303 N CB -0.352 38.194 38.487 0.097 0.000 0.964 303 N HN 0.497 nan 8.380 nan 0.000 0.444 304 Q N -0.079 119.683 119.800 -0.064 0.000 2.392 304 Q HA 0.229 4.572 4.340 0.005 0.000 0.203 304 Q C -0.276 175.664 176.000 -0.099 0.000 0.917 304 Q CA -0.029 55.737 55.803 -0.062 0.000 0.939 304 Q CB 0.391 29.104 28.738 -0.041 0.000 1.063 304 Q HN 0.282 nan 8.270 nan 0.000 0.516 305 I N 1.856 122.320 120.570 -0.176 0.000 2.371 305 I HA 0.108 4.281 4.170 0.005 0.000 0.290 305 I C 0.144 176.142 176.117 -0.199 0.000 1.028 305 I CA 0.006 61.178 61.300 -0.213 0.000 1.345 305 I CB 0.977 38.784 38.000 -0.323 0.000 1.407 305 I HN 0.079 nan 8.210 nan 0.000 0.501 306 E N 5.067 125.188 120.200 -0.132 0.000 2.214 306 E HA 0.523 4.877 4.350 0.005 0.000 0.274 306 E C -1.223 175.300 176.600 -0.129 0.000 0.977 306 E CA -0.695 55.645 56.400 -0.099 0.000 0.827 306 E CB 2.729 32.403 29.700 -0.043 0.000 1.130 306 E HN 0.253 nan 8.360 nan 0.000 0.394 307 V N 4.432 124.257 119.914 -0.149 0.000 2.483 307 V HA 0.344 4.467 4.120 0.005 0.000 0.297 307 V C -0.523 175.499 176.094 -0.120 0.000 1.027 307 V CA -0.601 61.538 62.300 -0.269 0.000 0.855 307 V CB 1.279 32.676 31.823 -0.711 0.000 0.995 307 V HN 0.480 nan 8.190 nan 0.000 0.424 308 L N 4.116 125.344 121.223 0.007 0.000 2.333 308 L HA 0.560 4.903 4.340 0.005 0.000 0.280 308 L C 0.121 177.103 176.870 0.186 0.000 1.004 308 L CA -0.615 54.291 54.840 0.110 0.000 0.820 308 L CB 2.065 44.173 42.059 0.082 0.000 1.247 308 L HN 0.573 nan 8.230 nan 0.000 0.416 309 E N 2.474 122.799 120.200 0.208 0.000 2.299 309 E HA 0.276 4.630 4.350 0.005 0.000 0.272 309 E C -0.378 176.260 176.600 0.064 0.000 1.043 309 E CA -0.136 56.305 56.400 0.067 0.000 0.895 309 E CB 1.102 30.823 29.700 0.036 0.000 1.011 309 E HN 0.403 nan 8.360 nan 0.000 0.432 310 V N 0.000 119.954 119.914 0.067 0.000 2.409 310 V HA 0.000 4.123 4.120 0.005 0.000 0.244 310 V CA 0.000 62.355 62.300 0.091 0.000 1.235 310 V CB 0.000 31.895 31.823 0.119 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556