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 3p85_1_A DATA FIRST_RESID 4 DATA SEQUENCE EILLSNTEER VRTLTLNRPQ ARNALSAALR DRFFGALADA ETDDDVDVVI DATA SEQUENCE ITGADPVFCA GLDLKELXXX XXXPDISPRW PALTKPVIGA INGAAVTGGL DATA SEQUENCE ELALYCDILI ASENARFADT HARVGLLPTW GLSVRLPQKV GIGLARRMSL DATA SEQUENCE TGDYLSAADA LRAGLVTEVV PHDQLLGAAR AVAASIVGNN QNAVRALLTS DATA SEQUENCE YHRIDDAQTS AGLWQEAMAA RQFRTSGDDI 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.598 176.600 -0.003 0.000 1.382 4 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 4 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 5 I N -1.439 119.129 120.570 -0.003 0.000 2.614 5 I HA 0.375 4.545 4.170 0.000 0.000 0.258 5 I C 0.917 177.030 176.117 -0.007 0.000 1.189 5 I CA 0.697 61.993 61.300 -0.006 0.000 1.462 5 I CB 0.270 38.268 38.000 -0.004 0.000 1.092 5 I HN 0.230 nan 8.210 nan 0.000 0.442 6 L N 2.192 123.416 121.223 0.000 0.000 2.372 6 L HA 0.560 4.900 4.340 0.000 0.000 0.274 6 L C -0.740 176.131 176.870 0.002 0.000 0.988 6 L CA -0.524 54.320 54.840 0.007 0.000 0.833 6 L CB 1.733 43.802 42.059 0.018 0.000 1.236 6 L HN 0.062 nan 8.230 nan 0.000 0.410 7 L N 3.324 124.550 121.223 0.005 0.000 2.375 7 L HA 0.663 5.003 4.340 0.000 0.000 0.271 7 L C 0.235 177.105 176.870 0.000 0.000 1.107 7 L CA -0.341 54.501 54.840 0.002 0.000 0.806 7 L CB 1.611 43.673 42.059 0.006 0.000 1.146 7 L HN 0.675 nan 8.230 nan 0.000 0.447 8 S N 1.830 117.526 115.700 -0.007 0.000 2.541 8 S HA 0.605 5.075 4.470 0.000 0.000 0.280 8 S C -1.225 173.369 174.600 -0.010 0.000 1.112 8 S CA -0.705 57.487 58.200 -0.014 0.000 0.925 8 S CB 1.689 64.871 63.200 -0.030 0.000 1.067 8 S HN 0.723 nan 8.310 nan 0.000 0.479 9 N N 1.243 119.938 118.700 -0.008 0.000 2.369 9 N HA 0.505 5.246 4.740 0.000 0.000 0.287 9 N C -1.802 173.704 175.510 -0.007 0.000 1.067 9 N CA -0.300 52.747 53.050 -0.005 0.000 0.888 9 N CB 2.116 40.604 38.487 0.002 0.000 1.616 9 N HN 0.415 nan 8.380 nan 0.000 0.482 10 T N 1.963 116.512 114.554 -0.008 0.000 2.792 10 T HA 0.457 4.808 4.350 0.000 0.000 0.280 10 T C -1.229 173.469 174.700 -0.003 0.000 0.990 10 T CA -0.462 61.633 62.100 -0.007 0.000 0.960 10 T CB 1.029 69.890 68.868 -0.012 0.000 0.939 10 T HN 0.549 nan 8.240 nan 0.000 0.439 11 E N 2.616 122.815 120.200 -0.001 0.000 2.307 11 E HA 0.194 4.544 4.350 0.000 0.000 0.280 11 E C -0.723 175.879 176.600 0.003 0.000 0.900 11 E CA -0.576 55.825 56.400 0.001 0.000 0.790 11 E CB 0.757 30.459 29.700 0.003 0.000 1.261 11 E HN 0.633 nan 8.360 nan 0.000 0.405 12 E N 4.142 124.344 120.200 0.002 0.000 2.269 12 E HA -0.284 4.066 4.350 0.000 0.000 0.223 12 E C -0.275 176.327 176.600 0.004 0.000 1.244 12 E CA 1.026 57.428 56.400 0.003 0.000 0.713 12 E CB -1.091 28.612 29.700 0.005 0.000 1.178 12 E HN 0.827 nan 8.360 nan 0.000 0.370 13 R N -3.438 117.063 120.500 0.002 0.000 3.963 13 R HA -0.204 4.136 4.340 0.000 0.000 0.394 13 R C -0.338 175.964 176.300 0.004 0.000 1.131 13 R CA 1.179 57.280 56.100 0.002 0.000 1.059 13 R CB -1.812 28.490 30.300 0.003 0.000 1.614 13 R HN 0.127 nan 8.270 nan 0.000 0.546 14 V N 1.087 121.005 119.914 0.005 0.000 2.409 14 V HA 0.332 4.452 4.120 0.000 0.000 0.291 14 V C 0.322 176.419 176.094 0.004 0.000 1.020 14 V CA -0.692 61.614 62.300 0.009 0.000 0.848 14 V CB 1.756 33.589 31.823 0.015 0.000 0.990 14 V HN 0.132 nan 8.190 nan 0.000 0.430 15 R N 2.819 123.318 120.500 -0.000 0.000 2.207 15 R HA 0.524 4.864 4.340 0.000 0.000 0.334 15 R C -0.418 175.883 176.300 0.001 0.000 1.013 15 R CA -0.121 55.973 56.100 -0.010 0.000 0.858 15 R CB 0.922 31.203 30.300 -0.032 0.000 1.094 15 R HN 0.771 nan 8.270 nan 0.000 0.457 16 T N 6.086 120.645 114.554 0.009 0.000 2.767 16 T HA 0.343 4.693 4.350 0.000 0.000 0.284 16 T C -0.296 174.417 174.700 0.022 0.000 0.973 16 T CA -0.470 61.647 62.100 0.027 0.000 0.996 16 T CB 0.645 69.532 68.868 0.032 0.000 0.927 16 T HN 0.383 nan 8.240 nan 0.000 0.456 17 L N 3.621 124.870 121.223 0.042 0.000 2.305 17 L HA 0.471 4.811 4.340 0.000 0.000 0.284 17 L C 0.124 177.050 176.870 0.094 0.000 1.013 17 L CA -0.722 54.145 54.840 0.046 0.000 0.819 17 L CB 1.454 43.522 42.059 0.014 0.000 1.227 17 L HN 0.583 nan 8.230 nan 0.000 0.417 18 T N 4.273 118.863 114.554 0.061 0.000 2.791 18 T HA 0.449 4.799 4.350 0.000 0.000 0.288 18 T C 0.105 174.812 174.700 0.013 0.000 0.999 18 T CA -0.547 61.580 62.100 0.045 0.000 0.952 18 T CB 0.904 69.791 68.868 0.032 0.000 0.938 18 T HN 0.297 nan 8.240 nan 0.000 0.444 19 L N 3.755 124.956 121.223 -0.038 0.000 2.513 19 L HA 0.245 4.585 4.340 0.000 0.000 0.272 19 L C 0.803 177.630 176.870 -0.071 0.000 1.187 19 L CA -0.151 54.631 54.840 -0.098 0.000 0.895 19 L CB -0.032 41.880 42.059 -0.246 0.000 1.147 19 L HN 0.570 nan 8.230 nan 0.000 0.483 20 N N 3.349 122.020 118.700 -0.049 0.000 2.733 20 N HA 0.227 4.967 4.740 0.000 0.000 0.271 20 N C -0.741 174.752 175.510 -0.029 0.000 1.720 20 N CA -0.415 52.616 53.050 -0.031 0.000 0.803 20 N CB 0.478 38.956 38.487 -0.014 0.000 1.208 20 N HN 0.455 nan 8.380 nan 0.000 0.498 21 R N 1.153 121.629 120.500 -0.040 0.000 2.782 21 R HA 0.273 4.613 4.340 0.000 0.000 0.293 21 R C -1.847 174.435 176.300 -0.031 0.000 1.333 21 R CA -1.272 54.810 56.100 -0.031 0.000 1.479 21 R CB 1.143 31.422 30.300 -0.033 0.000 1.306 21 R HN 0.255 nan 8.270 nan 0.000 0.654 22 P HA -0.237 nan 4.420 nan 0.000 0.220 22 P C 1.164 178.454 177.300 -0.017 0.000 1.148 22 P CA 1.211 64.299 63.100 -0.020 0.000 0.803 22 P CB 0.372 32.066 31.700 -0.010 0.000 0.782 23 Q N 0.541 120.332 119.800 -0.015 0.000 2.230 23 Q HA -0.027 4.313 4.340 0.000 0.000 0.202 23 Q C 1.445 177.437 176.000 -0.014 0.000 0.963 23 Q CA 1.758 57.553 55.803 -0.012 0.000 0.866 23 Q CB -1.265 27.467 28.738 -0.009 0.000 0.931 23 Q HN 0.187 nan 8.270 nan 0.000 0.452 24 A N 1.131 123.940 122.820 -0.018 0.000 2.577 24 A HA 0.296 4.616 4.320 0.000 0.000 0.280 24 A C -0.042 177.527 177.584 -0.026 0.000 1.331 24 A CA -0.437 51.588 52.037 -0.020 0.000 0.935 24 A CB -0.202 18.786 19.000 -0.020 0.000 1.082 24 A HN 0.348 nan 8.150 nan 0.000 0.525 25 R N 0.415 120.900 120.500 -0.026 0.000 3.405 25 R HA -0.200 4.140 4.340 0.000 0.000 0.258 25 R C -0.396 175.872 176.300 -0.053 0.000 1.030 25 R CA 0.557 56.639 56.100 -0.029 0.000 0.691 25 R CB -2.192 28.098 30.300 -0.017 0.000 1.093 25 R HN 0.657 nan 8.270 nan 0.000 0.448 26 N N -2.784 115.877 118.700 -0.065 0.000 2.708 26 N HA -0.214 4.526 4.740 0.000 0.000 0.249 26 N C 0.154 175.599 175.510 -0.109 0.000 1.097 26 N CA 1.465 54.452 53.050 -0.104 0.000 0.710 26 N CB -1.050 37.336 38.487 -0.167 0.000 1.032 26 N HN 0.680 nan 8.380 nan 0.000 0.551 27 A N 0.191 122.970 122.820 -0.068 0.000 2.498 27 A HA 0.318 4.638 4.320 0.000 0.000 0.239 27 A C 0.902 178.458 177.584 -0.046 0.000 1.068 27 A CA -0.026 51.979 52.037 -0.054 0.000 0.766 27 A CB 0.266 19.244 19.000 -0.036 0.000 1.003 27 A HN 0.334 nan 8.150 nan 0.000 0.497 28 L N 3.745 124.951 121.223 -0.029 0.000 2.356 28 L HA 0.169 4.509 4.340 0.000 0.000 0.282 28 L C 0.993 177.888 176.870 0.041 0.000 1.132 28 L CA -0.380 54.466 54.840 0.009 0.000 0.923 28 L CB -0.400 41.705 42.059 0.077 0.000 1.278 28 L HN 0.878 nan 8.230 nan 0.000 0.436 29 S N 1.409 117.127 115.700 0.029 0.000 2.596 29 S HA 0.274 4.744 4.470 0.000 0.000 0.260 29 S C 1.445 176.093 174.600 0.081 0.000 1.336 29 S CA -0.096 58.129 58.200 0.042 0.000 0.993 29 S CB 1.474 64.690 63.200 0.027 0.000 0.923 29 S HN 0.569 nan 8.310 nan 0.000 0.567 30 A N 1.474 124.342 122.820 0.081 0.000 1.883 30 A HA 0.047 4.368 4.320 0.000 0.000 0.217 30 A C 2.447 180.093 177.584 0.103 0.000 1.186 30 A CA 2.144 54.245 52.037 0.105 0.000 0.624 30 A CB -1.792 17.257 19.000 0.081 0.000 0.822 30 A HN 1.358 nan 8.150 nan 0.000 0.444 31 A N -0.758 122.104 122.820 0.070 0.000 1.877 31 A HA -0.041 4.279 4.320 0.000 0.000 0.216 31 A C 2.127 179.748 177.584 0.062 0.000 1.186 31 A CA 1.797 53.870 52.037 0.059 0.000 0.620 31 A CB -0.625 18.397 19.000 0.037 0.000 0.822 31 A HN 0.693 nan 8.150 nan 0.000 0.443 32 L N -0.020 121.235 121.223 0.053 0.000 2.093 32 L HA -0.101 4.240 4.340 0.000 0.000 0.208 32 L C 2.403 179.310 176.870 0.063 0.000 1.085 32 L CA 1.686 56.549 54.840 0.038 0.000 0.755 32 L CB -0.707 41.353 42.059 0.001 0.000 0.904 32 L HN 0.346 nan 8.230 nan 0.000 0.435 33 R N -0.386 120.190 120.500 0.127 0.000 2.080 33 R HA -0.172 4.168 4.340 0.000 0.000 0.236 33 R C 1.915 178.383 176.300 0.281 0.000 1.137 33 R CA 1.679 57.925 56.100 0.243 0.000 0.943 33 R CB -0.646 29.914 30.300 0.433 0.000 0.846 33 R HN 0.406 nan 8.270 nan 0.000 0.431 34 D N -0.011 120.515 120.400 0.211 0.000 2.123 34 D HA -0.132 4.509 4.640 0.000 0.000 0.196 34 D C 2.070 178.430 176.300 0.101 0.000 0.992 34 D CA 1.041 55.140 54.000 0.165 0.000 0.833 34 D CB -0.097 40.767 40.800 0.107 0.000 0.954 34 D HN 0.089 nan 8.370 nan 0.000 0.455 35 R N -0.293 120.247 120.500 0.067 0.000 2.075 35 R HA -0.067 4.273 4.340 0.000 0.000 0.232 35 R C 2.317 178.604 176.300 -0.023 0.000 1.126 35 R CA 0.404 56.516 56.100 0.020 0.000 0.963 35 R CB -0.941 29.371 30.300 0.020 0.000 0.858 35 R HN 0.278 nan 8.270 nan 0.000 0.435 36 F N 0.744 120.578 119.950 -0.194 0.000 2.084 36 F HA -0.170 4.357 4.527 0.000 0.000 0.296 36 F C 1.904 177.458 175.800 -0.409 0.000 1.111 36 F CA 1.415 59.200 58.000 -0.359 0.000 1.224 36 F CB -0.369 38.304 39.000 -0.544 0.000 0.991 36 F HN -0.170 nan 8.300 nan 0.000 0.471 37 F N 0.707 120.602 119.950 -0.091 0.000 2.234 37 F HA 0.043 4.570 4.527 -0.000 0.000 0.299 37 F C 2.667 178.285 175.800 -0.304 0.000 1.087 37 F CA 1.143 58.973 58.000 -0.283 0.000 1.340 37 F CB -1.511 37.407 39.000 -0.135 0.000 1.031 37 F HN 0.065 nan 8.300 nan 0.000 0.500 38 G N -0.345 108.433 108.800 -0.036 0.000 2.418 38 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 38 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 38 G C 1.926 176.730 174.900 -0.159 0.000 1.158 38 G CA 0.812 45.867 45.100 -0.076 0.000 0.771 38 G HN 0.436 nan 8.290 nan 0.000 0.545 39 A N 0.433 123.114 122.820 -0.232 0.000 1.972 39 A HA 0.126 4.446 4.320 0.000 0.000 0.219 39 A C 2.419 179.794 177.584 -0.347 0.000 1.169 39 A CA 1.124 53.001 52.037 -0.267 0.000 0.635 39 A CB -0.326 18.503 19.000 -0.285 0.000 0.810 39 A HN 0.365 nan 8.150 nan 0.000 0.446 40 L N -0.959 119.954 121.223 -0.516 0.000 2.056 40 L HA -0.175 4.165 4.340 0.000 0.000 0.207 40 L C 3.118 179.795 176.870 -0.322 0.000 1.078 40 L CA 1.021 55.543 54.840 -0.531 0.000 0.749 40 L CB -0.567 40.994 42.059 -0.830 0.000 0.901 40 L HN 0.441 nan 8.230 nan 0.000 0.433 41 A N -0.069 122.598 122.820 -0.254 0.000 1.902 41 A HA -0.234 4.086 4.320 0.000 0.000 0.217 41 A C 1.911 179.422 177.584 -0.121 0.000 1.181 41 A CA 1.986 53.928 52.037 -0.159 0.000 0.623 41 A CB -0.517 18.413 19.000 -0.117 0.000 0.818 41 A HN 0.353 nan 8.150 nan 0.000 0.443 42 D N 0.115 120.441 120.400 -0.124 0.000 2.144 42 D HA -0.054 4.586 4.640 0.000 0.000 0.199 42 D C 2.222 178.468 176.300 -0.090 0.000 0.984 42 D CA 1.451 55.394 54.000 -0.094 0.000 0.834 42 D CB -0.455 40.291 40.800 -0.090 0.000 0.955 42 D HN 0.429 nan 8.370 nan 0.000 0.465 43 A N 0.951 123.700 122.820 -0.118 0.000 1.908 43 A HA -0.231 4.090 4.320 0.000 0.000 0.218 43 A C 2.143 179.686 177.584 -0.070 0.000 1.181 43 A CA 1.946 53.925 52.037 -0.097 0.000 0.627 43 A CB -0.553 18.371 19.000 -0.125 0.000 0.818 43 A HN 0.149 nan 8.150 nan 0.000 0.445 44 E N 0.246 120.400 120.200 -0.077 0.000 2.085 44 E HA -0.168 4.182 4.350 0.000 0.000 0.194 44 E C 1.992 178.572 176.600 -0.033 0.000 0.994 44 E CA 2.301 58.674 56.400 -0.046 0.000 0.801 44 E CB -0.491 29.181 29.700 -0.047 0.000 0.743 44 E HN 0.672 nan 8.360 nan 0.000 0.453 45 T N -2.207 112.323 114.554 -0.041 0.000 3.081 45 T HA 0.016 4.366 4.350 0.000 0.000 0.255 45 T C 0.599 175.282 174.700 -0.028 0.000 1.113 45 T CA 0.214 62.296 62.100 -0.030 0.000 1.082 45 T CB -0.045 68.805 68.868 -0.031 0.000 0.939 45 T HN -0.026 nan 8.240 nan 0.000 0.506 46 D N 2.157 122.537 120.400 -0.033 0.000 2.336 46 D HA 0.098 4.738 4.640 0.000 0.000 0.249 46 D C 0.049 176.337 176.300 -0.020 0.000 1.213 46 D CA -0.243 53.740 54.000 -0.028 0.000 0.870 46 D CB 0.905 41.684 40.800 -0.034 0.000 1.076 46 D HN 0.054 nan 8.370 nan 0.000 0.483 47 D N 2.212 122.602 120.400 -0.016 0.000 2.350 47 D HA -0.103 4.537 4.640 0.000 0.000 0.216 47 D C 0.629 176.923 176.300 -0.010 0.000 0.968 47 D CA 0.612 54.605 54.000 -0.011 0.000 0.894 47 D CB 0.313 41.107 40.800 -0.009 0.000 0.909 47 D HN 0.518 nan 8.370 nan 0.000 0.520 48 D N -0.058 120.335 120.400 -0.012 0.000 2.340 48 D HA 0.002 4.642 4.640 0.000 0.000 0.220 48 D C 0.262 176.557 176.300 -0.009 0.000 1.039 48 D CA 0.178 54.172 54.000 -0.010 0.000 0.866 48 D CB 1.007 41.800 40.800 -0.011 0.000 0.913 48 D HN 0.043 nan 8.370 nan 0.000 0.523 49 V N 1.762 121.669 119.914 -0.011 0.000 2.417 49 V HA 0.126 4.247 4.120 0.000 0.000 0.291 49 V C 0.477 176.569 176.094 -0.004 0.000 1.024 49 V CA -0.492 61.802 62.300 -0.010 0.000 0.861 49 V CB 2.355 34.166 31.823 -0.020 0.000 0.985 49 V HN -0.183 nan 8.190 nan 0.000 0.436 50 D N 2.479 122.881 120.400 0.003 0.000 2.379 50 D HA 0.171 4.811 4.640 0.000 0.000 0.218 50 D C 0.182 176.494 176.300 0.019 0.000 1.006 50 D CA 0.967 54.973 54.000 0.010 0.000 0.893 50 D CB 1.167 41.974 40.800 0.011 0.000 1.019 50 D HN 0.352 nan 8.370 nan 0.000 0.503 51 V N 0.899 120.825 119.914 0.020 0.000 2.925 51 V HA 0.415 4.535 4.120 0.000 0.000 0.311 51 V C -0.390 175.722 176.094 0.030 0.000 1.104 51 V CA -0.919 61.401 62.300 0.034 0.000 0.954 51 V CB 3.005 34.851 31.823 0.038 0.000 1.022 51 V HN -0.287 nan 8.190 nan 0.000 0.427 52 V N 4.631 124.572 119.914 0.045 0.000 2.555 52 V HA 0.571 4.691 4.120 0.000 0.000 0.302 52 V C -0.414 175.727 176.094 0.079 0.000 1.038 52 V CA -0.457 61.867 62.300 0.039 0.000 0.887 52 V CB 1.885 33.716 31.823 0.013 0.000 0.991 52 V HN 0.675 nan 8.190 nan 0.000 0.434 53 I N 5.668 126.284 120.570 0.076 0.000 2.404 53 I HA 0.551 4.721 4.170 0.000 0.000 0.293 53 I C -0.297 175.908 176.117 0.145 0.000 0.992 53 I CA -0.576 60.791 61.300 0.111 0.000 1.149 53 I CB 1.761 39.812 38.000 0.085 0.000 1.315 53 I HN 0.621 nan 8.210 nan 0.000 0.446 54 I N 2.689 123.398 120.570 0.232 0.000 2.493 54 I HA 0.795 4.965 4.170 0.000 0.000 0.298 54 I C -0.445 175.898 176.117 0.376 0.000 0.998 54 I CA -0.007 61.487 61.300 0.324 0.000 1.137 54 I CB 2.167 40.462 38.000 0.492 0.000 1.310 54 I HN 0.529 nan 8.210 nan 0.000 0.445 55 T N 2.725 117.482 114.554 0.338 0.000 2.731 55 T HA 0.746 5.096 4.350 0.000 0.000 0.300 55 T C -0.816 173.984 174.700 0.165 0.000 1.283 55 T CA -0.315 62.005 62.100 0.368 0.000 1.005 55 T CB 1.716 70.714 68.868 0.218 0.000 1.420 55 T HN 1.094 nan 8.240 nan 0.000 0.503 56 G N 0.324 109.217 108.800 0.156 0.000 2.519 56 G HA2 0.698 4.658 3.960 0.000 0.000 0.307 56 G HA3 0.698 4.658 3.960 0.000 0.000 0.307 56 G C -0.512 174.411 174.900 0.037 0.000 1.266 56 G CA -0.198 44.888 45.100 -0.023 0.000 0.970 56 G HN 0.956 nan 8.290 nan 0.000 0.481 57 A N 1.309 124.130 122.820 0.001 0.000 2.477 57 A HA 0.446 4.766 4.320 0.000 0.000 0.246 57 A C 0.240 177.846 177.584 0.036 0.000 1.078 57 A CA -0.248 51.802 52.037 0.021 0.000 0.770 57 A CB 0.075 19.076 19.000 0.003 0.000 1.011 57 A HN 0.581 nan 8.150 nan 0.000 0.494 58 D N 2.341 122.780 120.400 0.064 0.000 2.400 58 D HA 0.232 4.872 4.640 0.000 0.000 0.238 58 D C -1.433 174.883 176.300 0.026 0.000 1.157 58 D CA -0.557 53.487 54.000 0.073 0.000 0.889 58 D CB 0.553 41.422 40.800 0.115 0.000 1.199 58 D HN 0.384 nan 8.370 nan 0.000 0.436 59 P HA 0.125 nan 4.420 nan 0.000 0.272 59 P C -0.551 176.750 177.300 0.001 0.000 1.408 59 P CA 0.052 63.147 63.100 -0.008 0.000 0.996 59 P CB 0.678 32.348 31.700 -0.049 0.000 1.481 60 V N 0.584 120.510 119.914 0.020 0.000 2.680 60 V HA 0.246 4.367 4.120 0.000 0.000 0.309 60 V C 1.035 177.172 176.094 0.071 0.000 1.052 60 V CA -0.651 61.666 62.300 0.028 0.000 0.908 60 V CB 1.977 33.802 31.823 0.003 0.000 1.001 60 V HN -0.106 nan 8.190 nan 0.000 0.431 61 F N 2.837 122.764 119.950 -0.037 0.000 2.037 61 F HA 0.167 4.694 4.527 0.001 0.000 0.291 61 F C 0.830 176.618 175.800 -0.019 0.000 1.137 61 F CA 1.194 59.180 58.000 -0.023 0.000 1.178 61 F CB 0.260 39.236 39.000 -0.040 0.000 0.995 61 F HN 0.560 nan 8.300 nan 0.000 0.472 62 C N 0.554 119.782 119.300 -0.120 0.000 2.947 62 C HA 0.651 5.111 4.460 0.000 0.000 0.401 62 C C 0.866 175.850 174.990 -0.010 0.000 1.019 62 C CA -0.444 58.454 59.018 -0.200 0.000 1.230 62 C CB 0.144 27.643 27.740 -0.403 0.000 1.644 62 C HN 0.707 nan 8.230 nan 0.000 0.523 63 A N 3.525 126.328 122.820 -0.030 0.000 2.206 63 A HA 0.591 4.911 4.320 0.000 0.000 0.211 63 A C 1.385 178.954 177.584 -0.024 0.000 1.158 63 A CA 1.532 53.566 52.037 -0.005 0.000 0.761 63 A CB -0.694 18.298 19.000 -0.013 0.000 0.801 63 A HN 2.666 nan 8.150 nan 0.000 0.473 64 G N -1.828 106.953 108.800 -0.030 0.000 2.362 64 G HA2 0.116 4.076 3.960 0.000 0.000 0.517 64 G HA3 0.116 4.076 3.960 0.000 0.000 0.517 64 G C -0.769 174.096 174.900 -0.060 0.000 1.256 64 G CA -0.600 44.470 45.100 -0.049 0.000 1.027 64 G HN 0.464 nan 8.290 nan 0.000 0.491 65 L N 1.263 122.424 121.223 -0.103 0.000 2.461 65 L HA 0.290 4.630 4.340 0.000 0.000 0.272 65 L C 1.009 177.846 176.870 -0.055 0.000 1.197 65 L CA 0.120 54.910 54.840 -0.082 0.000 0.836 65 L CB 0.665 42.637 42.059 -0.145 0.000 1.105 65 L HN 0.596 nan 8.230 nan 0.000 0.477 66 D N 2.409 122.793 120.400 -0.026 0.000 2.367 66 D HA 0.104 4.744 4.640 0.000 0.000 0.255 66 D C 0.865 177.153 176.300 -0.020 0.000 1.300 66 D CA 0.156 54.145 54.000 -0.019 0.000 0.959 66 D CB 1.138 41.936 40.800 -0.003 0.000 1.064 66 D HN 0.466 nan 8.370 nan 0.000 0.509 67 L N 4.347 125.552 121.223 -0.030 0.000 2.095 67 L HA -0.090 4.250 4.340 0.000 0.000 0.204 67 L C 2.874 179.734 176.870 -0.016 0.000 1.080 67 L CA 1.884 56.707 54.840 -0.028 0.000 0.759 67 L CB -1.818 40.218 42.059 -0.038 0.000 0.914 67 L HN 0.581 nan 8.230 nan 0.000 0.439 68 K N 0.063 120.454 120.400 -0.014 0.000 2.049 68 K HA -0.353 3.967 4.320 0.000 0.000 0.219 68 K C 2.103 178.701 176.600 -0.003 0.000 1.056 68 K CA 2.284 58.566 56.287 -0.009 0.000 0.946 68 K CB -1.390 31.105 32.500 -0.008 0.000 0.723 68 K HN 0.835 nan 8.250 nan 0.000 0.453 69 E N -0.314 119.886 120.200 -0.001 0.000 2.160 69 E HA -0.015 4.335 4.350 0.000 0.000 0.195 69 E C 1.265 177.870 176.600 0.009 0.000 0.991 69 E CA 0.991 57.394 56.400 0.006 0.000 0.810 69 E CB -0.462 29.245 29.700 0.011 0.000 0.742 69 E HN 0.577 nan 8.360 nan 0.000 0.466 78 D N 2.513 122.927 120.400 0.022 0.000 2.456 78 D HA 0.284 4.924 4.640 0.000 0.000 0.219 78 D C -0.396 175.931 176.300 0.045 0.000 1.126 78 D CA -0.265 53.752 54.000 0.028 0.000 0.890 78 D CB 0.223 41.039 40.800 0.027 0.000 1.025 78 D HN 0.324 nan 8.370 nan 0.000 0.511 79 I N 3.562 124.154 120.570 0.037 0.000 2.313 79 I HA 0.075 4.245 4.170 0.000 0.000 0.286 79 I C 0.732 176.972 176.117 0.204 0.000 1.091 79 I CA -0.604 60.740 61.300 0.074 0.000 1.216 79 I CB 0.372 38.326 38.000 -0.075 0.000 1.434 79 I HN 0.246 nan 8.210 nan 0.000 0.487 80 S N 6.992 122.831 115.700 0.231 0.000 2.579 80 S HA 0.333 4.803 4.470 0.000 0.000 0.275 80 S C -2.240 172.588 174.600 0.380 0.000 1.345 80 S CA -1.171 57.172 58.200 0.238 0.000 1.031 80 S CB 0.234 63.510 63.200 0.126 0.000 0.892 80 S HN 0.358 nan 8.310 nan 0.000 0.529 81 P HA 0.301 nan 4.420 nan 0.000 0.275 81 P C -0.475 176.664 177.300 -0.268 0.000 1.227 81 P CA -0.474 62.634 63.100 0.013 0.000 0.781 81 P CB 0.724 32.501 31.700 0.128 0.000 0.906 82 R N 0.733 120.781 120.500 -0.752 0.000 2.521 82 R HA 0.130 4.470 4.340 0.000 0.000 0.289 82 R C 0.355 176.124 176.300 -0.886 0.000 0.936 82 R CA -0.406 55.140 56.100 -0.924 0.000 1.089 82 R CB 0.327 29.814 30.300 -1.355 0.000 1.348 82 R HN 0.548 nan 8.270 nan 0.000 0.536 83 W N 6.238 126.962 121.300 -0.961 0.000 2.397 83 W HA 0.093 4.753 4.660 0.000 0.000 0.327 83 W C -2.271 174.050 176.519 -0.331 0.000 1.421 83 W CA -1.110 55.891 57.345 -0.574 0.000 1.288 83 W CB 0.442 29.236 29.460 -1.111 0.000 1.312 83 W HN -0.030 nan 8.180 nan 0.000 0.559 84 P HA 0.268 nan 4.420 nan 0.000 0.278 84 P C -1.015 176.321 177.300 0.060 0.000 1.258 84 P CA -0.424 62.630 63.100 -0.077 0.000 0.811 84 P CB 0.748 32.358 31.700 -0.150 0.000 1.063 85 A N 2.154 125.010 122.820 0.061 0.000 2.515 85 A HA 0.320 4.640 4.320 0.000 0.000 0.263 85 A C 0.184 177.832 177.584 0.106 0.000 1.096 85 A CA 0.113 52.214 52.037 0.105 0.000 0.769 85 A CB -1.069 17.979 19.000 0.079 0.000 1.040 85 A HN 0.470 nan 8.150 nan 0.000 0.505 86 L N 2.449 123.787 121.223 0.192 0.000 2.342 86 L HA 0.530 4.870 4.340 0.000 0.000 0.271 86 L C 1.194 178.204 176.870 0.233 0.000 1.008 86 L CA -0.381 54.566 54.840 0.179 0.000 0.818 86 L CB 2.448 44.633 42.059 0.210 0.000 1.296 86 L HN 0.831 nan 8.230 nan 0.000 0.427 87 T N -2.677 111.949 114.554 0.120 0.000 3.129 87 T HA 0.292 4.642 4.350 0.000 0.000 0.267 87 T C 0.271 174.990 174.700 0.032 0.000 1.018 87 T CA -0.295 61.840 62.100 0.059 0.000 0.903 87 T CB -0.058 68.828 68.868 0.031 0.000 1.067 87 T HN 0.416 nan 8.240 nan 0.000 0.549 88 K N 2.368 122.813 120.400 0.075 0.000 2.316 88 K HA 0.544 4.864 4.320 0.000 0.000 0.251 88 K C -3.004 173.663 176.600 0.112 0.000 0.934 88 K CA -2.526 53.798 56.287 0.063 0.000 0.802 88 K CB 1.997 34.522 32.500 0.042 0.000 1.171 88 K HN 0.008 nan 8.250 nan 0.000 0.426 89 P HA 0.094 nan 4.420 nan 0.000 0.275 89 P C -0.756 176.636 177.300 0.153 0.000 1.228 89 P CA -0.408 62.774 63.100 0.136 0.000 0.786 89 P CB 0.864 32.622 31.700 0.097 0.000 0.927 90 V N 4.776 124.817 119.914 0.212 0.000 2.378 90 V HA 0.339 4.459 4.120 0.000 0.000 0.288 90 V C 0.485 176.706 176.094 0.211 0.000 1.016 90 V CA -0.537 61.907 62.300 0.239 0.000 0.840 90 V CB 1.146 33.210 31.823 0.402 0.000 0.994 90 V HN 0.389 nan 8.190 nan 0.000 0.431 91 I N 3.916 124.586 120.570 0.166 0.000 2.331 91 I HA 0.551 4.721 4.170 0.000 0.000 0.292 91 I C 0.945 177.159 176.117 0.162 0.000 0.998 91 I CA -0.158 61.223 61.300 0.135 0.000 1.267 91 I CB 1.594 39.651 38.000 0.095 0.000 1.386 91 I HN 0.699 nan 8.210 nan 0.000 0.476 92 G N 4.714 113.598 108.800 0.140 0.000 2.319 92 G HA2 0.574 4.534 3.960 0.000 0.000 0.308 92 G HA3 0.574 4.534 3.960 0.000 0.000 0.308 92 G C -0.325 174.603 174.900 0.047 0.000 1.117 92 G CA -0.426 44.751 45.100 0.128 0.000 0.903 92 G HN 0.755 nan 8.290 nan 0.000 0.436 93 A N 4.295 127.164 122.820 0.080 0.000 2.582 93 A HA 0.520 4.840 4.320 0.000 0.000 0.336 93 A C 0.141 177.733 177.584 0.012 0.000 1.445 93 A CA -0.569 51.498 52.037 0.050 0.000 0.997 93 A CB -0.034 19.013 19.000 0.078 0.000 1.148 93 A HN 0.558 nan 8.150 nan 0.000 0.514 94 I N 3.970 124.473 120.570 -0.112 0.000 2.308 94 I HA 0.051 4.221 4.170 0.000 0.000 0.293 94 I C 0.863 176.954 176.117 -0.042 0.000 1.078 94 I CA -0.159 60.983 61.300 -0.263 0.000 1.292 94 I CB -0.081 37.714 38.000 -0.342 0.000 1.423 94 I HN 0.789 nan 8.210 nan 0.000 0.493 95 N N 4.385 123.144 118.700 0.100 0.000 2.299 95 N HA 0.100 4.840 4.740 0.000 0.000 0.187 95 N C 0.573 176.186 175.510 0.171 0.000 1.099 95 N CA 0.174 53.330 53.050 0.176 0.000 0.867 95 N CB 1.519 40.136 38.487 0.218 0.000 0.974 95 N HN 0.603 nan 8.380 nan 0.000 0.477 96 G N -0.288 108.553 108.800 0.070 0.000 2.500 96 G HA2 0.534 4.494 3.960 0.000 0.000 0.299 96 G HA3 0.534 4.494 3.960 0.000 0.000 0.299 96 G C -1.711 173.137 174.900 -0.086 0.000 1.242 96 G CA -0.275 44.817 45.100 -0.014 0.000 0.859 96 G HN 0.311 nan 8.290 nan 0.000 0.481 97 A N -0.692 122.081 122.820 -0.079 0.000 2.511 97 A HA 0.626 4.946 4.320 0.000 0.000 0.242 97 A C 0.548 178.154 177.584 0.037 0.000 1.069 97 A CA 0.949 52.941 52.037 -0.075 0.000 0.763 97 A CB 0.042 19.052 19.000 0.016 0.000 1.001 97 A HN 2.203 nan 8.150 nan 0.000 0.498 98 A N 2.941 125.748 122.820 -0.023 0.000 2.363 98 A HA 0.594 4.914 4.320 0.000 0.000 0.296 98 A C -0.757 176.924 177.584 0.162 0.000 1.237 98 A CA -0.387 51.743 52.037 0.155 0.000 0.773 98 A CB 0.774 19.804 19.000 0.050 0.000 1.153 98 A HN 1.044 nan 8.150 nan 0.000 0.473 99 V N 3.079 123.080 119.914 0.145 0.000 2.487 99 V HA 0.630 4.750 4.120 0.000 0.000 0.298 99 V C 0.855 176.958 176.094 0.015 0.000 1.028 99 V CA 0.514 62.857 62.300 0.072 0.000 0.860 99 V CB 0.640 32.484 31.823 0.036 0.000 0.991 99 V HN 1.222 nan 8.190 nan 0.000 0.427 100 T N 4.292 118.827 114.554 -0.030 0.000 14.009 100 T HA -0.315 4.036 4.350 0.000 0.000 0.419 100 T C 1.602 176.295 174.700 -0.012 0.000 1.441 100 T CA 1.681 63.675 62.100 -0.176 0.000 2.337 100 T CB -1.592 67.017 68.868 -0.431 0.000 2.767 100 T HN 1.226 nan 8.240 nan 0.000 0.345 101 G N 0.903 109.659 108.800 -0.072 0.000 2.462 101 G HA2 0.074 4.034 3.960 0.000 0.000 0.220 101 G HA3 0.074 4.034 3.960 0.000 0.000 0.220 101 G C 1.517 176.578 174.900 0.269 0.000 1.121 101 G CA 1.508 46.642 45.100 0.057 0.000 0.758 101 G HN 1.147 nan 8.290 nan 0.000 0.559 102 G N 0.498 109.408 108.800 0.183 0.000 2.421 102 G HA2 -0.029 3.931 3.960 0.000 0.000 0.217 102 G HA3 -0.029 3.931 3.960 0.000 0.000 0.217 102 G C 1.665 176.792 174.900 0.379 0.000 1.143 102 G CA 0.837 46.097 45.100 0.267 0.000 0.784 102 G HN 0.393 nan 8.290 nan 0.000 0.541 103 L N 0.800 122.191 121.223 0.280 0.000 2.093 103 L HA 0.077 4.417 4.340 0.000 0.000 0.208 103 L C 2.479 179.492 176.870 0.238 0.000 1.085 103 L CA 1.858 56.863 54.840 0.274 0.000 0.755 103 L CB -0.640 41.551 42.059 0.219 0.000 0.904 103 L HN 0.336 nan 8.230 nan 0.000 0.435 104 E N -0.544 119.815 120.200 0.265 0.000 2.077 104 E HA -0.221 4.129 4.350 0.000 0.000 0.193 104 E C 2.274 179.060 176.600 0.309 0.000 0.989 104 E CA 1.435 57.974 56.400 0.233 0.000 0.800 104 E CB -0.251 29.686 29.700 0.395 0.000 0.746 104 E HN 0.512 nan 8.360 nan 0.000 0.452 105 L N 0.549 122.085 121.223 0.522 0.000 2.012 105 L HA -0.227 4.114 4.340 0.000 0.000 0.210 105 L C 2.624 179.741 176.870 0.412 0.000 1.073 105 L CA 1.128 56.316 54.840 0.581 0.000 0.748 105 L CB -0.576 41.781 42.059 0.497 0.000 0.891 105 L HN 0.174 nan 8.230 nan 0.000 0.431 106 A N 0.065 123.092 122.820 0.346 0.000 1.902 106 A HA -0.168 4.152 4.320 0.000 0.000 0.217 106 A C 2.215 179.832 177.584 0.054 0.000 1.181 106 A CA 1.422 53.557 52.037 0.162 0.000 0.623 106 A CB -0.676 18.393 19.000 0.115 0.000 0.818 106 A HN 0.386 nan 8.150 nan 0.000 0.443 107 L N -2.188 119.034 121.223 -0.003 0.000 2.275 107 L HA -0.149 4.191 4.340 0.000 0.000 0.215 107 L C 2.283 179.003 176.870 -0.250 0.000 1.119 107 L CA 0.828 55.586 54.840 -0.135 0.000 0.790 107 L CB -0.459 41.495 42.059 -0.176 0.000 0.919 107 L HN 0.433 nan 8.230 nan 0.000 0.443 108 Y N -0.493 119.601 120.300 -0.343 0.000 2.439 108 Y HA -0.084 4.466 4.550 0.000 0.000 0.292 108 Y C 1.807 177.361 175.900 -0.575 0.000 1.130 108 Y CA -0.594 57.048 58.100 -0.763 0.000 1.254 108 Y CB -0.568 36.824 38.460 -1.779 0.000 1.000 108 Y HN 0.144 nan 8.280 nan 0.000 0.554 109 C N 1.543 120.786 119.300 -0.095 0.000 2.676 109 C HA -0.061 4.399 4.460 0.000 0.000 0.416 109 C C 1.873 176.897 174.990 0.058 0.000 1.299 109 C CA -0.885 58.190 59.018 0.094 0.000 2.048 109 C CB 0.267 28.101 27.740 0.156 0.000 2.713 109 C HN 0.506 nan 8.230 nan 0.000 0.624 110 D N 0.617 121.095 120.400 0.130 0.000 2.144 110 D HA 0.024 4.664 4.640 0.000 0.000 0.200 110 D C 0.289 176.611 176.300 0.037 0.000 0.978 110 D CA 1.585 55.644 54.000 0.097 0.000 0.833 110 D CB 0.251 41.146 40.800 0.157 0.000 0.961 110 D HN 0.525 nan 8.370 nan 0.000 0.470 111 I N 0.574 121.176 120.570 0.053 0.000 2.656 111 I HA 0.249 4.419 4.170 0.000 0.000 0.292 111 I C -0.891 175.245 176.117 0.032 0.000 1.144 111 I CA -0.555 60.760 61.300 0.026 0.000 1.038 111 I CB 2.896 40.916 38.000 0.034 0.000 1.244 111 I HN -0.281 nan 8.210 nan 0.000 0.420 112 L N 6.302 127.529 121.223 0.007 0.000 2.362 112 L HA 0.665 5.005 4.340 0.000 0.000 0.271 112 L C -0.876 176.001 176.870 0.012 0.000 1.002 112 L CA -0.700 54.146 54.840 0.009 0.000 0.818 112 L CB 2.308 44.360 42.059 -0.011 0.000 1.298 112 L HN 0.427 nan 8.230 nan 0.000 0.420 113 I N 1.706 122.289 120.570 0.021 0.000 2.608 113 I HA 0.697 4.868 4.170 0.000 0.000 0.295 113 I C -0.409 175.728 176.117 0.034 0.000 1.049 113 I CA -0.568 60.747 61.300 0.025 0.000 1.063 113 I CB 2.299 40.312 38.000 0.022 0.000 1.248 113 I HN 0.636 nan 8.210 nan 0.000 0.424 114 A N 3.572 126.423 122.820 0.051 0.000 2.371 114 A HA 0.677 4.997 4.320 0.000 0.000 0.311 114 A C -0.329 177.288 177.584 0.055 0.000 1.068 114 A CA -0.524 51.556 52.037 0.071 0.000 0.744 114 A CB 1.775 20.864 19.000 0.149 0.000 1.239 114 A HN 0.649 nan 8.150 nan 0.000 0.435 115 S N 0.424 116.158 115.700 0.057 0.000 2.579 115 S HA 0.065 4.535 4.470 0.000 0.000 0.275 115 S C 1.010 175.660 174.600 0.083 0.000 1.345 115 S CA 0.264 58.522 58.200 0.096 0.000 1.031 115 S CB 0.265 63.603 63.200 0.229 0.000 0.892 115 S HN 0.686 nan 8.310 nan 0.000 0.529 116 E N 1.850 122.098 120.200 0.080 0.000 2.273 116 E HA -0.168 4.182 4.350 0.000 0.000 0.198 116 E C 0.887 177.497 176.600 0.015 0.000 1.002 116 E CA 0.978 57.406 56.400 0.046 0.000 0.828 116 E CB -0.111 29.613 29.700 0.039 0.000 0.747 116 E HN 0.529 nan 8.360 nan 0.000 0.491 117 N N 0.225 118.938 118.700 0.022 0.000 2.398 117 N HA 0.050 4.790 4.740 0.000 0.000 0.188 117 N C -0.174 175.283 175.510 -0.088 0.000 1.122 117 N CA 0.235 53.249 53.050 -0.060 0.000 0.866 117 N CB 0.223 38.623 38.487 -0.143 0.000 0.970 117 N HN 0.054 nan 8.380 nan 0.000 0.462 118 A N 1.523 124.305 122.820 -0.064 0.000 2.445 118 A HA 0.464 4.784 4.320 0.000 0.000 0.242 118 A C 0.568 177.999 177.584 -0.254 0.000 1.075 118 A CA -0.123 51.800 52.037 -0.191 0.000 0.777 118 A CB 0.338 19.253 19.000 -0.140 0.000 1.013 118 A HN 0.355 nan 8.150 nan 0.000 0.493 119 R N 0.233 120.441 120.500 -0.488 0.000 2.734 119 R HA 0.734 5.075 4.340 0.000 0.000 0.271 119 R C -2.042 173.947 176.300 -0.518 0.000 1.021 119 R CA -0.737 55.154 56.100 -0.349 0.000 0.893 119 R CB 1.133 31.242 30.300 -0.318 0.000 1.244 119 R HN 0.414 nan 8.270 nan 0.000 0.464 120 F N -0.013 120.054 119.950 0.194 0.000 2.556 120 F HA 0.842 5.369 4.527 0.000 0.000 0.314 120 F C -0.340 175.581 175.800 0.202 0.000 1.106 120 F CA -0.652 57.451 58.000 0.172 0.000 0.911 120 F CB 2.708 41.753 39.000 0.075 0.000 1.190 120 F HN 0.918 nan 8.300 nan 0.000 0.448 121 A N 1.407 124.374 122.820 0.244 0.000 2.574 121 A HA 0.609 4.929 4.320 0.000 0.000 0.297 121 A C -2.140 175.449 177.584 0.008 0.000 1.062 121 A CA -0.649 51.403 52.037 0.025 0.000 0.686 121 A CB 1.789 20.592 19.000 -0.328 0.000 1.285 121 A HN 0.611 nan 8.150 nan 0.000 0.403 122 D N 1.445 121.831 120.400 -0.023 0.000 2.453 122 D HA 0.435 5.075 4.640 0.000 0.000 0.238 122 D C 0.874 177.131 176.300 -0.071 0.000 1.088 122 D CA 0.445 54.438 54.000 -0.011 0.000 0.854 122 D CB 1.207 42.041 40.800 0.056 0.000 1.076 122 D HN 0.525 nan 8.370 nan 0.000 0.533 123 T N 0.083 114.548 114.554 -0.149 0.000 3.145 123 T HA 0.084 4.434 4.350 0.000 0.000 0.255 123 T C 1.276 175.897 174.700 -0.132 0.000 1.039 123 T CA 0.130 62.142 62.100 -0.147 0.000 0.928 123 T CB -0.373 68.394 68.868 -0.167 0.000 1.029 123 T HN 0.333 nan 8.240 nan 0.000 0.554 124 H N 1.920 120.940 119.070 -0.083 0.000 2.289 124 H HA 0.011 4.567 4.556 0.000 0.000 0.294 124 H C 2.608 177.878 175.328 -0.098 0.000 1.095 124 H CA 2.317 58.307 56.048 -0.097 0.000 1.256 124 H CB -0.300 29.390 29.762 -0.119 0.000 1.359 124 H HN 0.569 nan 8.280 nan 0.000 0.487 125 A N 0.578 123.416 122.820 0.028 0.000 1.969 125 A HA -0.160 4.160 4.320 0.000 0.000 0.218 125 A C 2.259 179.835 177.584 -0.012 0.000 1.169 125 A CA 1.398 53.422 52.037 -0.022 0.000 0.635 125 A CB -0.390 18.587 19.000 -0.038 0.000 0.810 125 A HN 0.308 nan 8.150 nan 0.000 0.445 126 R N -0.446 120.038 120.500 -0.026 0.000 2.083 126 R HA -0.142 4.199 4.340 0.000 0.000 0.237 126 R C 1.888 178.179 176.300 -0.015 0.000 1.137 126 R CA 1.984 58.066 56.100 -0.029 0.000 0.951 126 R CB -0.409 29.858 30.300 -0.054 0.000 0.851 126 R HN 0.568 nan 8.270 nan 0.000 0.434 127 V N -2.646 117.255 119.914 -0.022 0.000 3.623 127 V HA 0.342 4.462 4.120 0.000 0.000 0.271 127 V C 0.832 176.946 176.094 0.034 0.000 1.248 127 V CA 0.493 62.787 62.300 -0.010 0.000 1.156 127 V CB -0.092 31.705 31.823 -0.043 0.000 0.870 127 V HN 0.479 nan 8.190 nan 0.000 0.453 128 G N -0.561 108.275 108.800 0.061 0.000 2.246 128 G HA2 0.016 3.977 3.960 0.000 0.000 0.273 128 G HA3 0.016 3.977 3.960 0.000 0.000 0.273 128 G C -0.282 174.753 174.900 0.225 0.000 1.055 128 G CA 0.773 45.964 45.100 0.152 0.000 0.851 128 G HN 1.746 nan 8.290 nan 0.000 0.500 129 L N -1.002 120.286 121.223 0.108 0.000 2.354 129 L HA 0.975 5.315 4.340 0.000 0.000 0.269 129 L C 0.199 177.017 176.870 -0.086 0.000 1.005 129 L CA -1.351 53.551 54.840 0.104 0.000 0.819 129 L CB 1.426 43.565 42.059 0.133 0.000 1.311 129 L HN 0.291 nan 8.230 nan 0.000 0.423 130 L N 2.910 123.991 121.223 -0.237 0.000 2.360 130 L HA 0.806 5.146 4.340 0.000 0.000 0.271 130 L C -1.766 174.857 176.870 -0.411 0.000 1.057 130 L CA -1.622 52.984 54.840 -0.390 0.000 0.803 130 L CB 1.730 43.523 42.059 -0.443 0.000 1.207 130 L HN 0.656 nan 8.230 nan 0.000 0.445 131 P HA 0.207 nan 4.420 nan 0.000 0.275 131 P C -0.245 176.897 177.300 -0.262 0.000 1.228 131 P CA -0.220 62.472 63.100 -0.679 0.000 0.786 131 P CB 0.835 32.123 31.700 -0.687 0.000 0.927 132 T N -3.971 110.507 114.554 -0.126 0.000 3.087 132 T HA 0.176 4.526 4.350 0.000 0.000 0.283 132 T C -0.097 174.798 174.700 0.323 0.000 0.956 132 T CA -0.118 62.006 62.100 0.040 0.000 0.894 132 T CB -0.300 68.591 68.868 0.038 0.000 1.160 132 T HN 0.239 nan 8.240 nan 0.000 0.532 133 W N 2.017 123.342 121.300 0.041 0.000 2.764 133 W HA 0.684 5.344 4.660 -0.000 0.000 0.427 133 W C 1.442 177.888 176.519 -0.123 0.000 0.896 133 W CA -1.041 56.374 57.345 0.116 0.000 2.307 133 W CB -0.150 29.478 29.460 0.280 0.000 1.192 133 W HN 0.494 nan 8.180 nan 0.000 0.731 134 G N 0.455 109.288 108.800 0.054 0.000 2.176 134 G HA2 -0.378 3.582 3.960 0.000 0.000 0.253 134 G HA3 -0.378 3.582 3.960 0.000 0.000 0.253 134 G C 1.131 175.955 174.900 -0.126 0.000 0.979 134 G CA 0.323 45.364 45.100 -0.098 0.000 0.641 134 G HN 0.383 nan 8.290 nan 0.000 0.530 135 L N 1.573 122.747 121.223 -0.081 0.000 2.043 135 L HA -0.108 4.232 4.340 0.000 0.000 0.212 135 L C 2.961 179.779 176.870 -0.087 0.000 1.075 135 L CA 3.083 57.882 54.840 -0.069 0.000 0.752 135 L CB -0.253 41.793 42.059 -0.022 0.000 0.891 135 L HN 0.677 nan 8.230 nan 0.000 0.432 136 S N -2.310 113.327 115.700 -0.104 0.000 2.489 136 S HA -0.044 4.426 4.470 0.000 0.000 0.228 136 S C 1.583 176.139 174.600 -0.074 0.000 0.995 136 S CA 0.805 58.948 58.200 -0.095 0.000 0.934 136 S CB -0.197 62.934 63.200 -0.116 0.000 0.771 136 S HN 0.280 nan 8.310 nan 0.000 0.522 137 V N 1.591 121.461 119.914 -0.074 0.000 2.492 137 V HA 0.156 4.277 4.120 0.000 0.000 0.241 137 V C 2.716 178.764 176.094 -0.077 0.000 1.041 137 V CA 1.064 63.326 62.300 -0.063 0.000 1.057 137 V CB -0.455 31.337 31.823 -0.052 0.000 0.711 137 V HN 0.398 nan 8.190 nan 0.000 0.468 138 R N -0.561 119.876 120.500 -0.106 0.000 2.173 138 R HA 0.105 4.445 4.340 0.000 0.000 0.208 138 R C 2.085 178.322 176.300 -0.105 0.000 1.035 138 R CA 0.453 56.481 56.100 -0.122 0.000 1.004 138 R CB -0.228 29.960 30.300 -0.187 0.000 0.917 138 R HN 0.312 nan 8.270 nan 0.000 0.462 139 L N 2.348 123.517 121.223 -0.089 0.000 2.005 139 L HA -0.047 4.294 4.340 0.000 0.000 0.207 139 L C -1.029 175.799 176.870 -0.071 0.000 1.072 139 L CA 1.930 56.725 54.840 -0.075 0.000 0.744 139 L CB -0.876 41.152 42.059 -0.052 0.000 0.895 139 L HN -0.004 nan 8.230 nan 0.000 0.433 140 P HA -0.230 nan 4.420 nan 0.000 0.218 140 P C 1.477 178.744 177.300 -0.055 0.000 1.149 140 P CA 1.384 64.453 63.100 -0.053 0.000 0.817 140 P CB -0.133 31.540 31.700 -0.045 0.000 0.785 141 Q N 0.402 120.165 119.800 -0.061 0.000 2.135 141 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 141 Q C 1.684 177.642 176.000 -0.069 0.000 0.981 141 Q CA 1.689 57.456 55.803 -0.060 0.000 0.856 141 Q CB -0.090 28.610 28.738 -0.065 0.000 0.902 141 Q HN 0.238 nan 8.270 nan 0.000 0.425 142 K N -0.874 119.475 120.400 -0.084 0.000 2.367 142 K HA 0.056 4.376 4.320 0.000 0.000 0.195 142 K C 1.378 177.915 176.600 -0.104 0.000 1.060 142 K CA 0.712 56.940 56.287 -0.098 0.000 1.022 142 K CB 1.308 33.738 32.500 -0.118 0.000 0.894 142 K HN 0.195 nan 8.250 nan 0.000 0.540 143 V N -3.402 116.455 119.914 -0.094 0.000 3.451 143 V HA 0.446 4.566 4.120 0.000 0.000 0.288 143 V C 0.279 176.335 176.094 -0.064 0.000 1.502 143 V CA 0.144 62.390 62.300 -0.090 0.000 1.026 143 V CB 0.326 32.087 31.823 -0.103 0.000 0.840 143 V HN 0.220 nan 8.190 nan 0.000 0.437 144 G N 0.411 109.178 108.800 -0.055 0.000 2.712 144 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 144 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 144 G C -0.023 174.854 174.900 -0.038 0.000 1.181 144 G CA -0.218 44.857 45.100 -0.042 0.000 0.762 144 G HN 0.307 nan 8.290 nan 0.000 0.641 145 I N 1.604 122.155 120.570 -0.032 0.000 2.118 145 I HA -0.174 3.996 4.170 0.000 0.000 0.241 145 I C 3.042 179.143 176.117 -0.027 0.000 1.070 145 I CA 2.338 63.620 61.300 -0.029 0.000 1.327 145 I CB -0.534 37.452 38.000 -0.024 0.000 1.034 145 I HN 0.779 nan 8.210 nan 0.000 0.405 146 G N 0.878 109.664 108.800 -0.023 0.000 2.446 146 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 146 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 146 G C 1.638 176.526 174.900 -0.020 0.000 1.168 146 G CA 0.786 45.874 45.100 -0.020 0.000 0.771 146 G HN 0.260 nan 8.290 nan 0.000 0.551 147 L N 1.221 122.430 121.223 -0.023 0.000 2.093 147 L HA 0.247 4.588 4.340 0.000 0.000 0.208 147 L C 3.059 179.914 176.870 -0.024 0.000 1.085 147 L CA 1.884 56.710 54.840 -0.022 0.000 0.755 147 L CB -0.633 41.409 42.059 -0.028 0.000 0.904 147 L HN 0.243 nan 8.230 nan 0.000 0.435 148 A N -0.403 122.398 122.820 -0.031 0.000 1.877 148 A HA -0.211 4.109 4.320 0.000 0.000 0.216 148 A C 2.434 180.002 177.584 -0.026 0.000 1.186 148 A CA 1.773 53.791 52.037 -0.032 0.000 0.620 148 A CB -0.493 18.483 19.000 -0.040 0.000 0.822 148 A HN 0.468 nan 8.150 nan 0.000 0.443 149 R N -1.114 119.370 120.500 -0.027 0.000 2.075 149 R HA -0.087 4.253 4.340 0.000 0.000 0.232 149 R C 2.542 178.829 176.300 -0.021 0.000 1.126 149 R CA 1.442 57.526 56.100 -0.026 0.000 0.963 149 R CB -0.309 29.976 30.300 -0.025 0.000 0.858 149 R HN 0.585 nan 8.270 nan 0.000 0.435 150 R N 0.804 121.294 120.500 -0.017 0.000 2.083 150 R HA -0.142 4.198 4.340 0.000 0.000 0.237 150 R C 2.225 178.517 176.300 -0.012 0.000 1.137 150 R CA 1.781 57.874 56.100 -0.012 0.000 0.951 150 R CB -0.133 30.162 30.300 -0.008 0.000 0.851 150 R HN 0.157 nan 8.270 nan 0.000 0.434 151 M N -0.316 119.278 119.600 -0.009 0.000 2.065 151 M HA -0.166 4.314 4.480 0.000 0.000 0.259 151 M C 2.381 178.673 176.300 -0.014 0.000 1.069 151 M CA 1.967 57.264 55.300 -0.005 0.000 1.110 151 M CB -0.119 32.485 32.600 0.006 0.000 1.328 151 M HN 0.153 nan 8.290 nan 0.000 0.405 152 S N 0.537 116.228 115.700 -0.014 0.000 2.382 152 S HA -0.033 4.437 4.470 0.000 0.000 0.228 152 S C 1.802 176.387 174.600 -0.024 0.000 1.027 152 S CA 1.043 59.234 58.200 -0.014 0.000 0.991 152 S CB -0.292 62.895 63.200 -0.023 0.000 0.823 152 S HN 0.386 nan 8.310 nan 0.000 0.469 153 L N 0.999 122.206 121.223 -0.027 0.000 2.375 153 L HA 0.018 4.358 4.340 0.000 0.000 0.215 153 L C 2.716 179.570 176.870 -0.026 0.000 1.108 153 L CA 1.279 56.103 54.840 -0.028 0.000 0.830 153 L CB -0.783 41.261 42.059 -0.025 0.000 0.959 153 L HN 0.449 nan 8.230 nan 0.000 0.457 154 T N -3.979 110.559 114.554 -0.027 0.000 2.976 154 T HA 0.110 4.460 4.350 0.000 0.000 0.257 154 T C 1.613 176.285 174.700 -0.047 0.000 1.051 154 T CA 0.718 62.800 62.100 -0.029 0.000 1.141 154 T CB 0.183 69.038 68.868 -0.021 0.000 0.881 154 T HN 0.361 nan 8.240 nan 0.000 0.461 155 G N 1.828 110.593 108.800 -0.058 0.000 2.148 155 G HA2 -0.196 3.764 3.960 0.000 0.000 0.254 155 G HA3 -0.196 3.764 3.960 0.000 0.000 0.254 155 G C -0.380 174.430 174.900 -0.150 0.000 0.981 155 G CA 0.138 45.178 45.100 -0.100 0.000 0.670 155 G HN 0.616 nan 8.290 nan 0.000 0.528 156 D N -0.550 119.795 120.400 -0.092 0.000 2.362 156 D HA 0.393 5.033 4.640 0.000 0.000 0.242 156 D C 0.643 176.910 176.300 -0.055 0.000 1.132 156 D CA -0.047 53.911 54.000 -0.070 0.000 0.907 156 D CB 0.303 41.102 40.800 -0.001 0.000 1.195 156 D HN 0.144 nan 8.370 nan 0.000 0.429 157 Y N 0.694 121.010 120.300 0.028 0.000 2.425 157 Y HA 0.152 4.702 4.550 -0.000 0.000 0.331 157 Y C 0.503 176.441 175.900 0.064 0.000 1.157 157 Y CA -0.323 57.804 58.100 0.045 0.000 1.372 157 Y CB 0.455 38.931 38.460 0.027 0.000 1.253 157 Y HN 0.170 nan 8.280 nan 0.000 0.536 158 L N 4.540 125.949 121.223 0.311 0.000 2.264 158 L HA 0.374 4.714 4.340 0.000 0.000 0.289 158 L C 0.270 177.302 176.870 0.269 0.000 1.044 158 L CA -0.299 54.683 54.840 0.236 0.000 0.807 158 L CB 0.376 42.555 42.059 0.201 0.000 1.192 158 L HN 0.714 nan 8.230 nan 0.000 0.425 159 S N 3.806 119.604 115.700 0.164 0.000 2.580 159 S HA 0.340 4.811 4.470 0.000 0.000 0.266 159 S C 1.436 176.144 174.600 0.180 0.000 1.354 159 S CA -0.041 58.232 58.200 0.123 0.000 1.008 159 S CB 0.891 64.129 63.200 0.064 0.000 0.898 159 S HN 0.909 nan 8.310 nan 0.000 0.555 160 A N 2.121 125.029 122.820 0.146 0.000 1.883 160 A HA 0.072 4.393 4.320 0.000 0.000 0.217 160 A C 2.477 180.123 177.584 0.103 0.000 1.186 160 A CA 2.111 54.252 52.037 0.173 0.000 0.624 160 A CB -1.791 17.270 19.000 0.102 0.000 0.822 160 A HN 1.433 nan 8.150 nan 0.000 0.444 161 A N -0.233 122.625 122.820 0.063 0.000 1.902 161 A HA -0.193 4.127 4.320 0.000 0.000 0.217 161 A C 1.784 179.383 177.584 0.026 0.000 1.181 161 A CA 1.983 54.042 52.037 0.036 0.000 0.623 161 A CB -0.617 18.399 19.000 0.026 0.000 0.818 161 A HN 0.463 nan 8.150 nan 0.000 0.443 162 D N -0.089 120.331 120.400 0.034 0.000 2.178 162 D HA 0.007 4.647 4.640 0.000 0.000 0.202 162 D C 2.203 178.494 176.300 -0.015 0.000 0.974 162 D CA 1.328 55.337 54.000 0.015 0.000 0.841 162 D CB -0.381 40.436 40.800 0.027 0.000 0.953 162 D HN 0.419 nan 8.370 nan 0.000 0.478 163 A N 0.630 123.441 122.820 -0.015 0.000 1.902 163 A HA -0.144 4.176 4.320 0.000 0.000 0.217 163 A C 2.149 179.669 177.584 -0.107 0.000 1.181 163 A CA 1.001 52.960 52.037 -0.131 0.000 0.623 163 A CB -0.662 18.212 19.000 -0.209 0.000 0.818 163 A HN 0.260 nan 8.150 nan 0.000 0.443 164 L N -0.222 120.976 121.223 -0.040 0.000 2.027 164 L HA -0.099 4.241 4.340 0.000 0.000 0.206 164 L C 2.451 179.300 176.870 -0.035 0.000 1.074 164 L CA 1.912 56.733 54.840 -0.032 0.000 0.745 164 L CB -0.500 41.557 42.059 -0.004 0.000 0.898 164 L HN 0.335 nan 8.230 nan 0.000 0.433 165 R N -0.460 120.025 120.500 -0.026 0.000 2.105 165 R HA -0.089 4.251 4.340 0.000 0.000 0.239 165 R C 2.060 178.338 176.300 -0.036 0.000 1.135 165 R CA 1.244 57.329 56.100 -0.024 0.000 0.967 165 R CB -0.581 29.710 30.300 -0.015 0.000 0.861 165 R HN 0.517 nan 8.270 nan 0.000 0.442 166 A N -0.300 122.488 122.820 -0.053 0.000 2.208 166 A HA 0.218 4.538 4.320 0.000 0.000 0.209 166 A C 1.473 179.012 177.584 -0.076 0.000 1.161 166 A CA 0.802 52.800 52.037 -0.063 0.000 0.782 166 A CB 0.039 18.993 19.000 -0.077 0.000 0.816 166 A HN 0.453 nan 8.150 nan 0.000 0.477 167 G N -1.523 107.229 108.800 -0.080 0.000 2.157 167 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 167 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 167 G C 0.752 175.583 174.900 -0.116 0.000 0.979 167 G CA 0.549 45.599 45.100 -0.083 0.000 0.650 167 G HN 0.797 nan 8.290 nan 0.000 0.529 168 L N 0.593 121.715 121.223 -0.167 0.000 2.109 168 L HA 0.447 4.787 4.340 0.000 0.000 0.207 168 L C 1.569 178.312 176.870 -0.211 0.000 1.086 168 L CA 2.256 56.950 54.840 -0.244 0.000 0.760 168 L CB 0.019 41.820 42.059 -0.431 0.000 0.910 168 L HN 0.932 nan 8.230 nan 0.000 0.437 169 V N -4.687 115.132 119.914 -0.159 0.000 2.960 169 V HA 0.490 4.610 4.120 0.000 0.000 0.315 169 V C 1.038 177.102 176.094 -0.050 0.000 1.087 169 V CA 0.074 62.324 62.300 -0.083 0.000 0.982 169 V CB 1.025 32.828 31.823 -0.033 0.000 1.039 169 V HN 0.267 nan 8.190 nan 0.000 0.437 170 T N -1.411 113.126 114.554 -0.027 0.000 3.054 170 T HA 0.297 4.648 4.350 0.000 0.000 0.259 170 T C 0.399 175.095 174.700 -0.007 0.000 1.092 170 T CA 1.006 63.095 62.100 -0.019 0.000 1.121 170 T CB -0.089 68.771 68.868 -0.012 0.000 0.912 170 T HN 0.974 nan 8.240 nan 0.000 0.489 171 E N -0.481 119.720 120.200 0.001 0.000 2.388 171 E HA 0.535 4.885 4.350 0.000 0.000 0.280 171 E C -2.264 174.349 176.600 0.021 0.000 1.019 171 E CA -0.817 55.589 56.400 0.010 0.000 0.806 171 E CB 2.524 32.230 29.700 0.010 0.000 1.246 171 E HN 0.019 nan 8.360 nan 0.000 0.443 172 V N 2.990 122.918 119.914 0.024 0.000 2.531 172 V HA 0.525 4.646 4.120 0.000 0.000 0.301 172 V C -0.308 175.803 176.094 0.028 0.000 1.034 172 V CA -0.647 61.674 62.300 0.034 0.000 0.865 172 V CB 1.525 33.372 31.823 0.040 0.000 0.995 172 V HN 0.523 nan 8.190 nan 0.000 0.424 173 V N 3.156 123.088 119.914 0.030 0.000 2.960 173 V HA 0.788 4.908 4.120 0.000 0.000 0.315 173 V C -2.831 173.284 176.094 0.035 0.000 1.087 173 V CA -3.120 59.194 62.300 0.024 0.000 0.982 173 V CB 1.956 33.786 31.823 0.013 0.000 1.039 173 V HN 0.646 nan 8.190 nan 0.000 0.437 174 P HA 0.080 nan 4.420 nan 0.000 0.265 174 P C 0.444 177.782 177.300 0.063 0.000 1.187 174 P CA 0.549 63.680 63.100 0.051 0.000 0.766 174 P CB 0.198 31.921 31.700 0.037 0.000 0.820 175 H N 2.571 121.643 119.070 0.002 0.000 2.325 175 H HA -0.225 4.331 4.556 0.000 0.000 0.293 175 H C 1.016 176.349 175.328 0.008 0.000 1.106 175 H CA 2.308 58.358 56.048 0.003 0.000 1.247 175 H CB -0.259 29.502 29.762 -0.002 0.000 1.359 175 H HN 0.402 nan 8.280 nan 0.000 0.488 176 D N -0.278 120.113 120.400 -0.015 0.000 2.371 176 D HA -0.072 4.568 4.640 0.000 0.000 0.221 176 D C 1.346 177.606 176.300 -0.068 0.000 0.986 176 D CA 0.694 54.657 54.000 -0.060 0.000 0.899 176 D CB -0.068 40.742 40.800 0.016 0.000 0.902 176 D HN 0.629 nan 8.370 nan 0.000 0.530 177 Q N -0.352 119.415 119.800 -0.055 0.000 2.282 177 Q HA 0.102 4.442 4.340 0.000 0.000 0.206 177 Q C 1.689 177.661 176.000 -0.047 0.000 0.878 177 Q CA -0.267 55.514 55.803 -0.036 0.000 0.944 177 Q CB 0.540 29.271 28.738 -0.012 0.000 1.100 177 Q HN 0.137 nan 8.270 nan 0.000 0.509 178 L N 0.619 121.787 121.223 -0.091 0.000 1.970 178 L HA -0.209 4.132 4.340 0.000 0.000 0.212 178 L C 1.768 178.613 176.870 -0.041 0.000 1.071 178 L CA 1.834 56.631 54.840 -0.073 0.000 0.751 178 L CB -0.447 41.535 42.059 -0.129 0.000 0.889 178 L HN 0.236 nan 8.230 nan 0.000 0.432 179 L N -0.339 120.855 121.223 -0.049 0.000 2.156 179 L HA -0.037 4.303 4.340 0.000 0.000 0.208 179 L C 2.535 179.401 176.870 -0.007 0.000 1.095 179 L CA 1.614 56.445 54.840 -0.016 0.000 0.770 179 L CB -2.148 39.902 42.059 -0.016 0.000 0.914 179 L HN 0.516 nan 8.230 nan 0.000 0.439 180 G N -0.395 108.397 108.800 -0.014 0.000 2.418 180 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 180 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 180 G C 1.740 176.641 174.900 0.000 0.000 1.158 180 G CA 0.912 46.008 45.100 -0.005 0.000 0.771 180 G HN 0.475 nan 8.290 nan 0.000 0.545 181 A N 1.016 123.835 122.820 -0.001 0.000 1.930 181 A HA 0.343 4.664 4.320 0.000 0.000 0.217 181 A C 2.786 180.377 177.584 0.012 0.000 1.175 181 A CA 2.114 54.154 52.037 0.005 0.000 0.627 181 A CB -0.668 18.334 19.000 0.004 0.000 0.815 181 A HN 0.728 nan 8.150 nan 0.000 0.443 182 A N -0.215 122.613 122.820 0.014 0.000 1.898 182 A HA -0.105 4.215 4.320 0.000 0.000 0.216 182 A C 2.226 179.825 177.584 0.026 0.000 1.181 182 A CA 1.331 53.383 52.037 0.026 0.000 0.620 182 A CB -0.425 18.595 19.000 0.034 0.000 0.819 182 A HN 0.523 nan 8.150 nan 0.000 0.442 183 R N -0.457 120.055 120.500 0.020 0.000 2.096 183 R HA -0.073 4.267 4.340 0.000 0.000 0.235 183 R C 2.435 178.745 176.300 0.016 0.000 1.127 183 R CA 1.114 57.225 56.100 0.018 0.000 0.968 183 R CB -0.420 29.888 30.300 0.013 0.000 0.861 183 R HN 0.519 nan 8.270 nan 0.000 0.440 184 A N 0.656 123.484 122.820 0.014 0.000 1.898 184 A HA -0.105 4.215 4.320 0.000 0.000 0.216 184 A C 2.339 179.932 177.584 0.016 0.000 1.181 184 A CA 1.290 53.335 52.037 0.013 0.000 0.620 184 A CB -0.504 18.502 19.000 0.011 0.000 0.819 184 A HN 0.107 nan 8.150 nan 0.000 0.442 185 V N -0.091 119.834 119.914 0.019 0.000 2.343 185 V HA -0.253 3.868 4.120 0.000 0.000 0.247 185 V C 3.052 179.162 176.094 0.026 0.000 1.051 185 V CA 1.957 64.271 62.300 0.023 0.000 1.036 185 V CB -1.207 30.632 31.823 0.026 0.000 0.654 185 V HN 0.617 nan 8.190 nan 0.000 0.451 186 A N -0.057 122.780 122.820 0.028 0.000 1.902 186 A HA -0.100 4.220 4.320 0.000 0.000 0.217 186 A C 2.424 180.021 177.584 0.023 0.000 1.181 186 A CA 2.009 54.063 52.037 0.030 0.000 0.623 186 A CB -0.751 18.268 19.000 0.031 0.000 0.818 186 A HN 0.570 nan 8.150 nan 0.000 0.443 187 A N -0.506 122.326 122.820 0.019 0.000 1.933 187 A HA -0.068 4.252 4.320 0.000 0.000 0.218 187 A C 2.422 180.015 177.584 0.015 0.000 1.175 187 A CA 2.037 54.083 52.037 0.015 0.000 0.628 187 A CB -0.825 18.182 19.000 0.012 0.000 0.814 187 A HN 0.452 nan 8.150 nan 0.000 0.444 188 S N -0.150 115.560 115.700 0.017 0.000 2.382 188 S HA -0.109 4.361 4.470 0.000 0.000 0.228 188 S C 1.784 176.396 174.600 0.019 0.000 1.027 188 S CA 1.482 59.692 58.200 0.017 0.000 0.991 188 S CB -0.468 62.742 63.200 0.018 0.000 0.823 188 S HN 0.563 nan 8.310 nan 0.000 0.469 189 I N 0.964 121.548 120.570 0.023 0.000 2.202 189 I HA -0.120 4.050 4.170 0.000 0.000 0.242 189 I C 2.158 178.287 176.117 0.020 0.000 1.091 189 I CA 0.848 62.163 61.300 0.025 0.000 1.368 189 I CB -0.483 37.536 38.000 0.032 0.000 1.058 189 I HN 0.131 nan 8.210 nan 0.000 0.410 190 V N 1.168 121.093 119.914 0.018 0.000 2.392 190 V HA -0.229 3.891 4.120 0.000 0.000 0.249 190 V C 2.424 178.524 176.094 0.010 0.000 1.059 190 V CA 2.136 64.444 62.300 0.013 0.000 1.051 190 V CB -1.271 30.559 31.823 0.012 0.000 0.658 190 V HN 0.606 nan 8.190 nan 0.000 0.455 191 G N -0.284 108.522 108.800 0.011 0.000 2.679 191 G HA2 -0.077 3.883 3.960 0.000 0.000 0.212 191 G HA3 -0.077 3.883 3.960 0.000 0.000 0.212 191 G C 0.685 175.590 174.900 0.008 0.000 1.137 191 G CA 0.021 45.127 45.100 0.009 0.000 0.787 191 G HN 0.479 nan 8.290 nan 0.000 0.534 192 N N 0.267 118.972 118.700 0.010 0.000 2.491 192 N HA 0.093 4.834 4.740 0.000 0.000 0.279 192 N C -0.395 175.118 175.510 0.006 0.000 1.236 192 N CA -0.754 52.301 53.050 0.008 0.000 0.982 192 N CB 0.289 38.783 38.487 0.012 0.000 1.194 192 N HN -0.042 nan 8.380 nan 0.000 0.582 193 N N 1.771 120.472 118.700 0.003 0.000 2.427 193 N HA -0.056 4.684 4.740 0.000 0.000 0.269 193 N C 0.553 176.062 175.510 -0.001 0.000 1.235 193 N CA 0.178 53.228 53.050 -0.000 0.000 0.934 193 N CB 0.485 38.970 38.487 -0.003 0.000 1.121 193 N HN 0.279 nan 8.380 nan 0.000 0.480 194 Q N 2.761 122.561 119.800 -0.000 0.000 2.167 194 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 194 Q C 0.952 176.950 176.000 -0.004 0.000 0.970 194 Q CA 1.027 56.830 55.803 -0.000 0.000 0.855 194 Q CB -0.084 28.654 28.738 0.001 0.000 0.911 194 Q HN 0.616 nan 8.270 nan 0.000 0.438 195 N N 0.664 119.360 118.700 -0.006 0.000 2.166 195 N HA -0.108 4.632 4.740 0.000 0.000 0.186 195 N C 1.594 177.095 175.510 -0.015 0.000 1.019 195 N CA 1.382 54.426 53.050 -0.010 0.000 0.856 195 N CB -0.096 38.386 38.487 -0.010 0.000 0.993 195 N HN 0.253 nan 8.380 nan 0.000 0.426 196 A N 0.672 123.483 122.820 -0.015 0.000 1.898 196 A HA 0.001 4.321 4.320 0.000 0.000 0.214 196 A C 2.532 180.103 177.584 -0.023 0.000 1.183 196 A CA 0.817 52.841 52.037 -0.022 0.000 0.622 196 A CB -0.687 18.302 19.000 -0.019 0.000 0.824 196 A HN 0.067 nan 8.150 nan 0.000 0.444 197 V N 0.302 120.211 119.914 -0.010 0.000 2.282 197 V HA -0.307 3.813 4.120 0.000 0.000 0.249 197 V C 2.693 178.781 176.094 -0.010 0.000 1.057 197 V CA 2.452 64.752 62.300 -0.000 0.000 1.032 197 V CB -0.774 31.055 31.823 0.010 0.000 0.645 197 V HN 0.531 nan 8.190 nan 0.000 0.447 198 R N -0.416 120.076 120.500 -0.014 0.000 2.093 198 R HA 0.028 4.368 4.340 0.000 0.000 0.224 198 R C 2.408 178.686 176.300 -0.037 0.000 1.101 198 R CA 1.170 57.257 56.100 -0.022 0.000 0.979 198 R CB -0.481 29.812 30.300 -0.011 0.000 0.877 198 R HN 0.532 nan 8.270 nan 0.000 0.441 199 A N 1.341 124.139 122.820 -0.037 0.000 1.902 199 A HA -0.152 4.168 4.320 0.000 0.000 0.217 199 A C 2.039 179.577 177.584 -0.077 0.000 1.181 199 A CA 1.031 53.040 52.037 -0.047 0.000 0.623 199 A CB -0.374 18.601 19.000 -0.042 0.000 0.818 199 A HN 0.206 nan 8.150 nan 0.000 0.443 200 L N -0.910 120.259 121.223 -0.091 0.000 2.072 200 L HA -0.035 4.305 4.340 0.000 0.000 0.205 200 L C 2.199 178.983 176.870 -0.142 0.000 1.079 200 L CA 1.807 56.549 54.840 -0.165 0.000 0.752 200 L CB -0.714 41.252 42.059 -0.155 0.000 0.906 200 L HN 0.320 nan 8.230 nan 0.000 0.436 201 L N -0.813 120.381 121.223 -0.049 0.000 2.046 201 L HA -0.182 4.158 4.340 0.000 0.000 0.208 201 L C 2.348 179.079 176.870 -0.233 0.000 1.077 201 L CA 2.382 57.180 54.840 -0.069 0.000 0.747 201 L CB -1.105 40.879 42.059 -0.124 0.000 0.896 201 L HN 0.324 nan 8.230 nan 0.000 0.432 202 T N -1.489 112.971 114.554 -0.158 0.000 2.684 202 T HA -0.214 4.136 4.350 0.000 0.000 0.267 202 T C 2.095 176.790 174.700 -0.008 0.000 1.036 202 T CA 1.664 63.711 62.100 -0.089 0.000 1.148 202 T CB -0.397 68.454 68.868 -0.028 0.000 0.863 202 T HN 0.461 nan 8.240 nan 0.000 0.436 203 S N -0.311 115.368 115.700 -0.035 0.000 2.356 203 S HA -0.134 4.336 4.470 0.000 0.000 0.223 203 S C 1.864 176.501 174.600 0.062 0.000 1.032 203 S CA 1.025 59.212 58.200 -0.021 0.000 1.005 203 S CB -0.548 62.588 63.200 -0.107 0.000 0.867 203 S HN 0.491 nan 8.310 nan 0.000 0.449 204 Y N 1.650 121.948 120.300 -0.004 0.000 2.151 204 Y HA -0.142 4.409 4.550 0.000 0.000 0.284 204 Y C 2.415 178.400 175.900 0.143 0.000 1.166 204 Y CA 1.658 59.784 58.100 0.043 0.000 1.163 204 Y CB -1.090 37.383 38.460 0.022 0.000 0.974 204 Y HN 0.568 nan 8.280 nan 0.000 0.511 205 H N -1.818 117.375 119.070 0.205 0.000 2.389 205 H HA -0.129 4.427 4.556 0.000 0.000 0.299 205 H C 2.495 177.882 175.328 0.099 0.000 1.081 205 H CA 0.922 57.048 56.048 0.130 0.000 1.345 205 H CB 0.180 30.013 29.762 0.118 0.000 1.393 205 H HN 0.271 nan 8.280 nan 0.000 0.520 206 R N 1.341 121.974 120.500 0.222 0.000 2.092 206 R HA -0.059 4.281 4.340 0.000 0.000 0.231 206 R C 2.064 178.427 176.300 0.105 0.000 1.119 206 R CA 1.375 57.553 56.100 0.129 0.000 0.970 206 R CB -1.359 28.993 30.300 0.087 0.000 0.864 206 R HN 0.308 nan 8.270 nan 0.000 0.440 207 I N 0.922 121.564 120.570 0.120 0.000 2.179 207 I HA -0.216 3.954 4.170 0.000 0.000 0.242 207 I C 2.466 178.640 176.117 0.096 0.000 1.088 207 I CA 2.005 63.367 61.300 0.104 0.000 1.357 207 I CB -0.264 37.815 38.000 0.131 0.000 1.051 207 I HN 0.426 nan 8.210 nan 0.000 0.409 208 D N 0.874 121.345 120.400 0.119 0.000 2.097 208 D HA -0.213 4.427 4.640 0.000 0.000 0.197 208 D C 1.748 178.079 176.300 0.052 0.000 0.984 208 D CA 1.430 55.476 54.000 0.077 0.000 0.826 208 D CB -0.015 40.830 40.800 0.075 0.000 0.973 208 D HN 0.170 nan 8.370 nan 0.000 0.460 209 D N -0.035 120.403 120.400 0.064 0.000 2.149 209 D HA -0.135 4.505 4.640 0.000 0.000 0.198 209 D C 1.971 178.295 176.300 0.041 0.000 0.990 209 D CA 1.379 55.408 54.000 0.048 0.000 0.839 209 D CB -0.574 40.261 40.800 0.059 0.000 0.948 209 D HN 0.338 nan 8.370 nan 0.000 0.460 210 A N 0.479 123.325 122.820 0.044 0.000 1.972 210 A HA -0.226 4.094 4.320 0.000 0.000 0.219 210 A C 2.058 179.658 177.584 0.027 0.000 1.169 210 A CA 1.449 53.506 52.037 0.032 0.000 0.635 210 A CB -0.452 18.567 19.000 0.032 0.000 0.810 210 A HN 0.266 nan 8.150 nan 0.000 0.446 211 Q N -1.118 118.699 119.800 0.029 0.000 2.250 211 Q HA -0.045 4.295 4.340 0.000 0.000 0.200 211 Q C 2.078 178.089 176.000 0.019 0.000 0.941 211 Q CA 1.492 57.307 55.803 0.022 0.000 0.872 211 Q CB -0.078 28.672 28.738 0.020 0.000 0.965 211 Q HN 0.834 nan 8.270 nan 0.000 0.480 212 T N -2.979 111.587 114.554 0.019 0.000 3.057 212 T HA 0.129 4.480 4.350 0.000 0.000 0.254 212 T C 1.950 176.673 174.700 0.038 0.000 1.094 212 T CA 0.521 62.631 62.100 0.016 0.000 1.088 212 T CB 0.106 68.974 68.868 -0.000 0.000 0.934 212 T HN -0.052 nan 8.240 nan 0.000 0.497 213 S N 2.082 117.809 115.700 0.044 0.000 2.353 213 S HA -0.035 4.435 4.470 0.000 0.000 0.222 213 S C 2.606 177.265 174.600 0.098 0.000 1.035 213 S CA 1.343 59.582 58.200 0.065 0.000 1.025 213 S CB -0.956 62.268 63.200 0.040 0.000 0.902 213 S HN 0.781 nan 8.310 nan 0.000 0.440 214 A N 1.403 124.268 122.820 0.074 0.000 1.892 214 A HA -0.042 4.278 4.320 0.000 0.000 0.218 214 A C 2.352 180.018 177.584 0.138 0.000 1.188 214 A CA 2.009 54.108 52.037 0.103 0.000 0.631 214 A CB -1.556 17.480 19.000 0.061 0.000 0.822 214 A HN 0.546 nan 8.150 nan 0.000 0.447 215 G N -0.273 108.577 108.800 0.084 0.000 2.446 215 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 215 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 215 G C 1.552 176.492 174.900 0.068 0.000 1.168 215 G CA 1.080 46.216 45.100 0.060 0.000 0.771 215 G HN 0.453 nan 8.290 nan 0.000 0.551 216 L N -0.902 120.373 121.223 0.088 0.000 2.083 216 L HA -0.055 4.285 4.340 0.000 0.000 0.209 216 L C 2.643 179.601 176.870 0.146 0.000 1.083 216 L CA 0.988 55.884 54.840 0.094 0.000 0.752 216 L CB -0.386 41.735 42.059 0.103 0.000 0.899 216 L HN 0.470 nan 8.230 nan 0.000 0.433 217 W N 1.359 122.664 121.300 0.008 0.000 2.379 217 W HA -0.272 4.389 4.660 0.000 0.000 0.307 217 W C 2.542 179.065 176.519 0.007 0.000 1.200 217 W CA 1.865 59.217 57.345 0.012 0.000 1.297 217 W CB -0.009 29.457 29.460 0.011 0.000 1.140 217 W HN 0.269 nan 8.180 nan 0.000 0.507 218 Q N 1.209 121.056 119.800 0.078 0.000 2.084 218 Q HA -0.282 4.058 4.340 0.000 0.000 0.202 218 Q C 2.127 178.057 176.000 -0.118 0.000 0.978 218 Q CA 2.582 58.363 55.803 -0.038 0.000 0.844 218 Q CB -1.047 27.716 28.738 0.042 0.000 0.898 218 Q HN 0.478 nan 8.270 nan 0.000 0.426 219 E N -0.684 119.467 120.200 -0.082 0.000 2.058 219 E HA -0.247 4.104 4.350 0.000 0.000 0.194 219 E C 1.769 178.279 176.600 -0.149 0.000 0.997 219 E CA 1.322 57.660 56.400 -0.104 0.000 0.801 219 E CB -0.347 29.310 29.700 -0.071 0.000 0.746 219 E HN 0.487 nan 8.360 nan 0.000 0.450 220 A N 0.927 123.633 122.820 -0.191 0.000 1.902 220 A HA -0.177 4.143 4.320 0.000 0.000 0.217 220 A C 2.192 179.582 177.584 -0.323 0.000 1.181 220 A CA 1.711 53.600 52.037 -0.246 0.000 0.623 220 A CB -0.379 18.431 19.000 -0.316 0.000 0.818 220 A HN 0.296 nan 8.150 nan 0.000 0.443 221 M N -0.550 118.778 119.600 -0.454 0.000 2.254 221 M HA -0.031 4.449 4.480 0.000 0.000 0.265 221 M C 2.480 178.670 176.300 -0.184 0.000 1.066 221 M CA 1.387 56.459 55.300 -0.379 0.000 1.123 221 M CB -1.432 30.910 32.600 -0.430 0.000 1.388 221 M HN 0.491 nan 8.290 nan 0.000 0.425 222 A N 0.458 123.188 122.820 -0.150 0.000 1.902 222 A HA 0.011 4.332 4.320 0.000 0.000 0.217 222 A C 2.449 180.006 177.584 -0.045 0.000 1.181 222 A CA 2.030 54.016 52.037 -0.085 0.000 0.623 222 A CB -0.859 18.080 19.000 -0.100 0.000 0.818 222 A HN 0.454 nan 8.150 nan 0.000 0.443 223 A N -0.372 122.401 122.820 -0.078 0.000 1.902 223 A HA -0.171 4.149 4.320 0.000 0.000 0.217 223 A C 2.277 179.879 177.584 0.031 0.000 1.181 223 A CA 1.731 53.751 52.037 -0.027 0.000 0.623 223 A CB -0.524 18.435 19.000 -0.069 0.000 0.818 223 A HN 0.545 nan 8.150 nan 0.000 0.443 224 R N -1.024 119.454 120.500 -0.036 0.000 2.073 224 R HA -0.196 4.144 4.340 0.000 0.000 0.234 224 R C 2.651 178.952 176.300 0.003 0.000 1.134 224 R CA 2.138 58.220 56.100 -0.029 0.000 0.952 224 R CB -0.532 29.716 30.300 -0.086 0.000 0.850 224 R HN 0.592 nan 8.270 nan 0.000 0.433 225 Q N 0.081 119.885 119.800 0.006 0.000 2.124 225 Q HA -0.196 4.145 4.340 0.000 0.000 0.202 225 Q C 1.818 177.858 176.000 0.066 0.000 0.977 225 Q CA 1.744 57.561 55.803 0.023 0.000 0.850 225 Q CB -0.982 27.767 28.738 0.019 0.000 0.901 225 Q HN 0.551 nan 8.270 nan 0.000 0.429 226 F N 0.974 120.892 119.950 -0.053 0.000 2.134 226 F HA -0.069 4.458 4.527 0.000 0.000 0.299 226 F C 2.450 178.227 175.800 -0.037 0.000 1.097 226 F CA 1.679 59.653 58.000 -0.044 0.000 1.264 226 F CB 0.008 38.978 39.000 -0.050 0.000 1.001 226 F HN 0.210 nan 8.300 nan 0.000 0.479 227 R N -0.772 119.751 120.500 0.039 0.000 2.081 227 R HA -0.118 4.222 4.340 0.000 0.000 0.235 227 R C 2.115 178.357 176.300 -0.098 0.000 1.131 227 R CA 1.926 57.998 56.100 -0.047 0.000 0.960 227 R CB -0.990 29.320 30.300 0.018 0.000 0.856 227 R HN 0.242 nan 8.270 nan 0.000 0.436 228 T N 0.630 115.146 114.554 -0.064 0.000 2.777 228 T HA -0.150 4.200 4.350 0.000 0.000 0.266 228 T C 2.041 176.687 174.700 -0.089 0.000 1.040 228 T CA 1.771 63.835 62.100 -0.061 0.000 1.141 228 T CB -0.219 68.627 68.868 -0.036 0.000 0.868 228 T HN 0.416 nan 8.240 nan 0.000 0.444 229 S N 1.291 116.921 115.700 -0.116 0.000 2.402 229 S HA 0.006 4.476 4.470 0.000 0.000 0.229 229 S C 2.410 176.898 174.600 -0.187 0.000 1.021 229 S CA 1.211 59.331 58.200 -0.133 0.000 0.974 229 S CB -1.015 62.110 63.200 -0.126 0.000 0.800 229 S HN 0.501 nan 8.310 nan 0.000 0.484 230 G N 1.756 110.386 108.800 -0.282 0.000 2.432 230 G HA2 -0.117 3.844 3.960 0.000 0.000 0.219 230 G HA3 -0.117 3.844 3.960 0.000 0.000 0.219 230 G C 0.554 175.360 174.900 -0.157 0.000 1.135 230 G CA 0.807 45.738 45.100 -0.280 0.000 0.767 230 G HN 0.569 nan 8.290 nan 0.000 0.550 231 D N 1.294 121.622 120.400 -0.119 0.000 2.856 231 D HA 0.294 4.935 4.640 0.000 0.000 0.242 231 D C 0.394 176.654 176.300 -0.067 0.000 1.226 231 D CA 0.608 54.562 54.000 -0.077 0.000 0.855 231 D CB -0.454 40.312 40.800 -0.057 0.000 1.065 231 D HN 0.447 nan 8.370 nan 0.000 0.462 232 D N -0.072 120.282 120.400 -0.077 0.000 2.551 232 D HA 0.561 5.201 4.640 0.000 0.000 0.294 232 D C 0.375 176.640 176.300 -0.058 0.000 1.201 232 D CA -0.185 53.779 54.000 -0.060 0.000 0.941 232 D CB -0.186 40.578 40.800 -0.060 0.000 0.995 232 D HN 0.289 nan 8.370 nan 0.000 0.502 233 I N 0.000 120.540 120.570 -0.050 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.274 61.300 -0.044 0.000 1.566 233 I CB 0.000 37.968 38.000 -0.054 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494