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 2xdn_1_B DATA FIRST_RESID 6 DATA SEQUENCE KEEAQETRAQ IIEAAERAFY KRGVARTTLA DIAELAGVTR GAIYWHFNNK DATA SEQUENCE AELVQALLDS LAETHDHLAR ASESEDEVDP LGCMRKLLLQ VFNELVLDAR DATA SEQUENCE TRRINEILHH KCEFTDDMCE IRQQRQSAVL DCHKGITLAL ANAVRRGQLP DATA SEQUENCE GELDAERAAV AMFAYVDGLI RRWLLLPDSV DLLGDVEKWV DTGLDMLRLS DATA SEQUENCE PALRK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.644 176.600 0.073 0.000 0.988 6 K CA 0.000 56.315 56.287 0.047 0.000 0.838 6 K CB 0.000 32.516 32.500 0.026 0.000 1.064 7 E N 1.726 121.967 120.200 0.068 0.000 2.860 7 E HA 0.199 4.560 4.350 0.017 0.000 0.318 7 E C 1.054 177.694 176.600 0.067 0.000 1.481 7 E CA 0.670 57.117 56.400 0.078 0.000 1.613 7 E CB -0.089 29.646 29.700 0.059 0.000 1.279 7 E HN 0.766 nan 8.360 nan 0.000 0.489 8 E N 0.524 120.768 120.200 0.073 0.000 2.476 8 E HA 0.212 4.572 4.350 0.017 0.000 0.199 8 E C 1.817 178.478 176.600 0.101 0.000 1.021 8 E CA 0.685 57.120 56.400 0.060 0.000 0.907 8 E CB 0.128 29.849 29.700 0.034 0.000 0.974 8 E HN 0.382 nan 8.360 nan 0.000 0.489 9 A N 0.460 123.384 122.820 0.175 0.000 1.978 9 A HA -0.030 4.300 4.320 0.017 0.000 0.220 9 A C 2.668 180.375 177.584 0.205 0.000 1.170 9 A CA 2.656 54.900 52.037 0.345 0.000 0.636 9 A CB -0.815 18.484 19.000 0.498 0.000 0.810 9 A HN 0.745 nan 8.150 nan 0.000 0.448 10 Q N -1.662 118.209 119.800 0.117 0.000 2.167 10 Q HA -0.045 4.305 4.340 0.017 0.000 0.202 10 Q C 1.960 177.966 176.000 0.011 0.000 0.970 10 Q CA 2.561 58.395 55.803 0.051 0.000 0.855 10 Q CB -1.359 27.406 28.738 0.045 0.000 0.911 10 Q HN 0.984 nan 8.270 nan 0.000 0.438 11 E N 0.294 120.505 120.200 0.018 0.000 2.060 11 E HA -0.112 4.248 4.350 0.017 0.000 0.189 11 E C 2.263 178.851 176.600 -0.020 0.000 0.974 11 E CA 1.991 58.391 56.400 0.001 0.000 0.808 11 E CB -1.159 28.547 29.700 0.010 0.000 0.768 11 E HN 0.926 nan 8.360 nan 0.000 0.453 12 T N -1.018 113.526 114.554 -0.016 0.000 2.867 12 T HA -0.174 4.186 4.350 0.017 0.000 0.268 12 T C 2.153 176.762 174.700 -0.152 0.000 1.057 12 T CA 1.437 63.516 62.100 -0.035 0.000 1.136 12 T CB -0.212 68.687 68.868 0.052 0.000 0.874 12 T HN 0.336 nan 8.240 nan 0.000 0.466 13 R N 0.680 120.974 120.500 -0.343 0.000 2.091 13 R HA 0.007 4.358 4.340 0.017 0.000 0.238 13 R C 2.724 178.981 176.300 -0.071 0.000 1.136 13 R CA 1.521 57.388 56.100 -0.388 0.000 0.959 13 R CB -0.866 29.195 30.300 -0.398 0.000 0.856 13 R HN 0.567 nan 8.270 nan 0.000 0.437 14 A N 1.385 124.174 122.820 -0.050 0.000 1.969 14 A HA -0.212 4.118 4.320 0.017 0.000 0.218 14 A C 2.032 179.606 177.584 -0.017 0.000 1.169 14 A CA 1.523 53.553 52.037 -0.012 0.000 0.635 14 A CB -0.373 18.621 19.000 -0.010 0.000 0.810 14 A HN 0.647 nan 8.150 nan 0.000 0.445 15 Q N -0.548 119.237 119.800 -0.025 0.000 2.311 15 Q HA 0.054 4.404 4.340 0.017 0.000 0.203 15 Q C 1.803 177.785 176.000 -0.030 0.000 0.954 15 Q CA 1.078 56.866 55.803 -0.025 0.000 0.885 15 Q CB -0.446 28.281 28.738 -0.018 0.000 0.963 15 Q HN 0.629 nan 8.270 nan 0.000 0.471 16 I N 1.136 121.699 120.570 -0.011 0.000 2.163 16 I HA -0.257 3.924 4.170 0.017 0.000 0.240 16 I C 2.410 178.475 176.117 -0.087 0.000 1.081 16 I CA 1.190 62.485 61.300 -0.009 0.000 1.353 16 I CB -0.271 37.809 38.000 0.133 0.000 1.054 16 I HN 0.183 nan 8.210 nan 0.000 0.407 17 I N 0.803 121.343 120.570 -0.050 0.000 2.163 17 I HA -0.329 3.851 4.170 0.017 0.000 0.243 17 I C 2.659 178.718 176.117 -0.097 0.000 1.085 17 I CA 1.772 63.013 61.300 -0.097 0.000 1.347 17 I CB -0.403 37.593 38.000 -0.007 0.000 1.044 17 I HN 0.320 nan 8.210 nan 0.000 0.408 18 E N 1.380 121.542 120.200 -0.063 0.000 2.118 18 E HA -0.255 4.105 4.350 0.017 0.000 0.195 18 E C 2.097 178.641 176.600 -0.093 0.000 0.992 18 E CA 1.671 58.033 56.400 -0.063 0.000 0.804 18 E CB -0.066 29.607 29.700 -0.045 0.000 0.741 18 E HN 0.480 nan 8.360 nan 0.000 0.458 19 A N 0.564 123.316 122.820 -0.113 0.000 2.014 19 A HA 0.134 4.465 4.320 0.017 0.000 0.218 19 A C 2.344 179.784 177.584 -0.240 0.000 1.163 19 A CA 1.272 53.226 52.037 -0.138 0.000 0.652 19 A CB -0.565 18.366 19.000 -0.115 0.000 0.808 19 A HN 0.417 nan 8.150 nan 0.000 0.449 20 A N 0.268 122.888 122.820 -0.333 0.000 1.930 20 A HA -0.125 4.205 4.320 0.017 0.000 0.217 20 A C 1.872 179.133 177.584 -0.538 0.000 1.175 20 A CA 1.448 53.089 52.037 -0.661 0.000 0.627 20 A CB -0.428 18.198 19.000 -0.622 0.000 0.815 20 A HN 0.629 nan 8.150 nan 0.000 0.443 21 E N -0.397 119.686 120.200 -0.195 0.000 2.077 21 E HA -0.180 4.180 4.350 0.017 0.000 0.193 21 E C 2.313 178.921 176.600 0.013 0.000 0.989 21 E CA 0.960 57.349 56.400 -0.017 0.000 0.800 21 E CB -0.217 29.476 29.700 -0.012 0.000 0.746 21 E HN 0.492 nan 8.360 nan 0.000 0.452 22 R N 0.401 120.867 120.500 -0.057 0.000 2.073 22 R HA -0.095 4.255 4.340 0.017 0.000 0.234 22 R C 2.372 178.691 176.300 0.032 0.000 1.134 22 R CA 1.232 57.325 56.100 -0.013 0.000 0.952 22 R CB -0.235 30.038 30.300 -0.044 0.000 0.850 22 R HN 0.126 nan 8.270 nan 0.000 0.433 23 A N 0.340 123.114 122.820 -0.077 0.000 1.872 23 A HA -0.093 4.237 4.320 0.017 0.000 0.214 23 A C 2.012 179.648 177.584 0.087 0.000 1.187 23 A CA 0.973 52.974 52.037 -0.059 0.000 0.614 23 A CB -0.706 18.179 19.000 -0.191 0.000 0.826 23 A HN 0.273 nan 8.150 nan 0.000 0.442 24 F N -2.204 117.773 119.950 0.045 0.000 2.102 24 F HA -0.213 4.322 4.527 0.014 0.000 0.298 24 F C 2.360 178.199 175.800 0.065 0.000 1.105 24 F CA 1.395 59.419 58.000 0.039 0.000 1.239 24 F CB -0.425 38.593 39.000 0.030 0.000 0.991 24 F HN 0.373 nan 8.300 nan 0.000 0.474 25 Y N 1.617 122.028 120.300 0.185 0.000 2.128 25 Y HA -0.327 4.233 4.550 0.017 0.000 0.284 25 Y C 2.597 178.541 175.900 0.074 0.000 1.154 25 Y CA 2.724 60.888 58.100 0.107 0.000 1.149 25 Y CB -0.720 37.783 38.460 0.072 0.000 0.976 25 Y HN -0.047 nan 8.280 nan 0.000 0.505 26 K N 0.558 121.094 120.400 0.227 0.000 2.103 26 K HA 0.021 4.351 4.320 0.017 0.000 0.204 26 K C 1.984 178.611 176.600 0.043 0.000 1.052 26 K CA 1.842 58.201 56.287 0.121 0.000 0.945 26 K CB -0.501 32.073 32.500 0.124 0.000 0.722 26 K HN 0.539 nan 8.250 nan 0.000 0.443 27 R N -1.880 118.664 120.500 0.073 0.000 2.476 27 R HA 0.313 4.664 4.340 0.017 0.000 0.276 27 R C 0.460 176.799 176.300 0.065 0.000 0.941 27 R CA 0.232 56.368 56.100 0.060 0.000 1.088 27 R CB 1.017 31.361 30.300 0.072 0.000 1.216 27 R HN 0.582 nan 8.270 nan 0.000 0.533 28 G N 0.365 109.215 108.800 0.084 0.000 2.757 28 G HA2 -0.236 3.734 3.960 0.017 0.000 0.686 28 G HA3 -0.236 3.734 3.960 0.017 0.000 0.686 28 G C 0.570 175.511 174.900 0.069 0.000 1.452 28 G CA -0.413 44.715 45.100 0.046 0.000 0.922 28 G HN -0.053 nan 8.290 nan 0.000 0.588 29 V N 2.030 121.865 119.914 -0.132 0.000 2.343 29 V HA -0.118 4.013 4.120 0.017 0.000 0.247 29 V C 3.406 179.433 176.094 -0.111 0.000 1.051 29 V CA 3.322 65.402 62.300 -0.367 0.000 1.036 29 V CB -1.350 30.098 31.823 -0.625 0.000 0.654 29 V HN 1.781 nan 8.190 nan 0.000 0.451 30 A N 0.474 123.250 122.820 -0.073 0.000 1.884 30 A HA -0.274 4.056 4.320 0.017 0.000 0.219 30 A C 2.230 179.824 177.584 0.017 0.000 1.197 30 A CA 2.280 54.300 52.037 -0.028 0.000 0.637 30 A CB -0.436 18.550 19.000 -0.024 0.000 0.827 30 A HN 0.599 nan 8.150 nan 0.000 0.450 31 R N -0.980 119.543 120.500 0.038 0.000 2.427 31 R HA 0.147 4.498 4.340 0.017 0.000 0.262 31 R C -0.532 175.820 176.300 0.087 0.000 0.943 31 R CA 0.086 56.218 56.100 0.054 0.000 1.081 31 R CB 0.249 30.572 30.300 0.038 0.000 1.166 31 R HN 0.292 nan 8.270 nan 0.000 0.534 32 T N 1.951 116.591 114.554 0.143 0.000 2.744 32 T HA 0.158 4.518 4.350 0.017 0.000 0.291 32 T C 0.403 175.211 174.700 0.181 0.000 0.957 32 T CA -0.286 61.924 62.100 0.184 0.000 1.002 32 T CB 1.538 70.602 68.868 0.327 0.000 0.919 32 T HN 0.190 nan 8.240 nan 0.000 0.468 33 T N 1.374 115.996 114.554 0.113 0.000 2.934 33 T HA 0.485 4.846 4.350 0.017 0.000 0.283 33 T C 1.655 176.390 174.700 0.059 0.000 1.005 33 T CA -1.066 61.096 62.100 0.104 0.000 1.041 33 T CB 0.728 69.656 68.868 0.101 0.000 1.042 33 T HN 0.377 nan 8.240 nan 0.000 0.505 34 L N 1.230 122.471 121.223 0.031 0.000 2.042 34 L HA -0.103 4.247 4.340 0.017 0.000 0.210 34 L C 3.204 180.039 176.870 -0.057 0.000 1.076 34 L CA 1.823 56.605 54.840 -0.096 0.000 0.749 34 L CB -1.107 40.746 42.059 -0.344 0.000 0.893 34 L HN 0.953 nan 8.230 nan 0.000 0.432 35 A N -0.283 122.570 122.820 0.055 0.000 1.978 35 A HA -0.241 4.089 4.320 0.017 0.000 0.220 35 A C 1.905 179.515 177.584 0.044 0.000 1.170 35 A CA 1.984 54.078 52.037 0.094 0.000 0.636 35 A CB -0.485 18.604 19.000 0.149 0.000 0.810 35 A HN 0.366 nan 8.150 nan 0.000 0.448 36 D N 0.014 120.432 120.400 0.031 0.000 2.117 36 D HA -0.117 4.533 4.640 0.017 0.000 0.197 36 D C 1.831 178.113 176.300 -0.030 0.000 0.987 36 D CA 1.263 55.268 54.000 0.008 0.000 0.829 36 D CB -0.272 40.537 40.800 0.016 0.000 0.961 36 D HN 0.551 nan 8.370 nan 0.000 0.460 37 I N 0.848 121.377 120.570 -0.067 0.000 2.353 37 I HA -0.168 4.012 4.170 0.017 0.000 0.248 37 I C 2.470 178.544 176.117 -0.071 0.000 1.119 37 I CA 0.629 61.857 61.300 -0.119 0.000 1.417 37 I CB -0.203 37.670 38.000 -0.212 0.000 1.078 37 I HN -0.099 nan 8.210 nan 0.000 0.421 38 A N 1.132 123.930 122.820 -0.037 0.000 1.859 38 A HA -0.279 4.051 4.320 0.017 0.000 0.217 38 A C 2.182 179.769 177.584 0.004 0.000 1.198 38 A CA 2.091 54.129 52.037 0.002 0.000 0.629 38 A CB -0.818 18.203 19.000 0.035 0.000 0.830 38 A HN 0.451 nan 8.150 nan 0.000 0.446 39 E N -0.816 119.389 120.200 0.008 0.000 2.035 39 E HA -0.276 4.084 4.350 0.017 0.000 0.204 39 E C 1.947 178.543 176.600 -0.007 0.000 1.025 39 E CA 1.496 57.899 56.400 0.006 0.000 0.835 39 E CB -0.472 29.234 29.700 0.008 0.000 0.764 39 E HN 0.417 nan 8.360 nan 0.000 0.457 40 L N 0.630 121.840 121.223 -0.021 0.000 2.089 40 L HA -0.212 4.138 4.340 0.017 0.000 0.213 40 L C 2.183 179.034 176.870 -0.031 0.000 1.079 40 L CA 1.938 56.759 54.840 -0.031 0.000 0.758 40 L CB -0.451 41.576 42.059 -0.053 0.000 0.891 40 L HN 0.138 nan 8.230 nan 0.000 0.433 41 A N -1.407 121.394 122.820 -0.032 0.000 2.238 41 A HA 0.324 4.654 4.320 0.017 0.000 0.208 41 A C 1.702 179.280 177.584 -0.009 0.000 1.177 41 A CA 0.645 52.667 52.037 -0.025 0.000 0.804 41 A CB -0.861 18.124 19.000 -0.024 0.000 0.823 41 A HN 0.624 nan 8.150 nan 0.000 0.482 42 G N -0.658 108.140 108.800 -0.004 0.000 2.225 42 G HA2 -0.164 3.806 3.960 0.017 0.000 0.267 42 G HA3 -0.164 3.806 3.960 0.017 0.000 0.267 42 G C 0.383 175.289 174.900 0.011 0.000 1.024 42 G CA 0.918 46.019 45.100 0.003 0.000 0.784 42 G HN 1.701 nan 8.290 nan 0.000 0.507 43 V N -3.714 116.212 119.914 0.020 0.000 3.166 43 V HA 0.952 5.082 4.120 0.017 0.000 0.317 43 V C 0.626 176.747 176.094 0.045 0.000 1.136 43 V CA -0.110 62.211 62.300 0.035 0.000 1.035 43 V CB 1.565 33.421 31.823 0.056 0.000 1.110 43 V HN 0.710 nan 8.190 nan 0.000 0.450 44 T N -0.611 113.975 114.554 0.054 0.000 2.918 44 T HA 0.387 4.748 4.350 0.017 0.000 0.283 44 T C 1.001 175.766 174.700 0.107 0.000 1.001 44 T CA -0.184 61.953 62.100 0.062 0.000 1.041 44 T CB 1.157 70.049 68.868 0.040 0.000 1.028 44 T HN 0.759 nan 8.240 nan 0.000 0.511 45 R N 1.723 122.305 120.500 0.136 0.000 2.148 45 R HA 0.052 4.402 4.340 0.017 0.000 0.227 45 R C 2.508 179.007 176.300 0.332 0.000 1.103 45 R CA 1.175 57.422 56.100 0.247 0.000 0.983 45 R CB -0.602 29.857 30.300 0.265 0.000 0.874 45 R HN 0.822 nan 8.270 nan 0.000 0.451 46 G N 0.990 109.906 108.800 0.194 0.000 2.459 46 G HA2 -0.310 3.660 3.960 0.017 0.000 0.217 46 G HA3 -0.310 3.660 3.960 0.017 0.000 0.217 46 G C 1.546 176.560 174.900 0.190 0.000 1.183 46 G CA 0.891 46.090 45.100 0.164 0.000 0.776 46 G HN 0.400 nan 8.290 nan 0.000 0.552 47 A N 0.744 123.641 122.820 0.128 0.000 1.859 47 A HA -0.070 4.260 4.320 0.017 0.000 0.217 47 A C 2.431 180.207 177.584 0.320 0.000 1.198 47 A CA 1.637 53.776 52.037 0.170 0.000 0.629 47 A CB -0.624 18.458 19.000 0.137 0.000 0.830 47 A HN 0.413 nan 8.150 nan 0.000 0.446 48 I N -1.917 118.801 120.570 0.247 0.000 2.208 48 I HA -0.299 3.881 4.170 0.017 0.000 0.245 48 I C 2.170 178.396 176.117 0.181 0.000 1.097 48 I CA 1.670 63.096 61.300 0.210 0.000 1.363 48 I CB -0.114 37.903 38.000 0.029 0.000 1.051 48 I HN 0.498 nan 8.210 nan 0.000 0.413 49 Y N -1.470 118.972 120.300 0.236 0.000 2.571 49 Y HA -0.229 4.329 4.550 0.013 0.000 0.294 49 Y C 1.884 177.897 175.900 0.188 0.000 1.141 49 Y CA 0.839 59.058 58.100 0.198 0.000 1.308 49 Y CB -0.226 38.322 38.460 0.147 0.000 1.002 49 Y HN 0.362 nan 8.280 nan 0.000 0.551 50 W N -0.047 121.301 121.300 0.081 0.000 2.444 50 W HA -0.136 4.533 4.660 0.015 0.000 0.308 50 W C 2.357 178.739 176.519 -0.228 0.000 1.183 50 W CA 1.776 59.059 57.345 -0.103 0.000 1.340 50 W CB -0.514 28.809 29.460 -0.228 0.000 1.138 50 W HN 0.076 nan 8.180 nan 0.000 0.510 51 H N -2.181 116.909 119.070 0.033 0.000 2.428 51 H HA 0.065 4.631 4.556 0.016 0.000 0.296 51 H C -0.279 174.563 175.328 -0.810 0.000 1.062 51 H CA 1.094 56.866 56.048 -0.460 0.000 1.350 51 H CB -0.261 29.212 29.762 -0.481 0.000 1.403 51 H HN -0.041 nan 8.280 nan 0.000 0.533 52 F N 0.647 120.670 119.950 0.123 0.000 2.579 52 F HA 0.255 4.791 4.527 0.016 0.000 0.325 52 F C 0.860 176.698 175.800 0.064 0.000 1.162 52 F CA -0.935 57.099 58.000 0.057 0.000 0.946 52 F CB 1.269 40.286 39.000 0.029 0.000 1.211 52 F HN -0.226 nan 8.300 nan 0.000 0.447 53 N N 1.922 120.759 118.700 0.228 0.000 2.166 53 N HA -0.121 4.630 4.740 0.017 0.000 0.186 53 N C -0.020 175.649 175.510 0.266 0.000 1.019 53 N CA 1.097 54.284 53.050 0.229 0.000 0.856 53 N CB -0.317 38.254 38.487 0.139 0.000 0.993 53 N HN 0.730 nan 8.380 nan 0.000 0.426 54 N N -1.510 117.318 118.700 0.212 0.000 2.927 54 N HA 0.206 4.956 4.740 0.017 0.000 0.248 54 N C -0.068 175.519 175.510 0.129 0.000 1.443 54 N CA -0.657 52.496 53.050 0.172 0.000 0.870 54 N CB 1.158 39.730 38.487 0.141 0.000 1.444 54 N HN -0.348 nan 8.380 nan 0.000 0.519 55 K N -0.297 120.165 120.400 0.104 0.000 2.103 55 K HA -0.083 4.247 4.320 0.017 0.000 0.207 55 K C 1.747 178.382 176.600 0.058 0.000 1.048 55 K CA 1.975 58.321 56.287 0.099 0.000 0.930 55 K CB -0.477 32.090 32.500 0.112 0.000 0.716 55 K HN 0.614 nan 8.250 nan 0.000 0.444 56 A N 1.609 124.458 122.820 0.048 0.000 1.948 56 A HA -0.265 4.065 4.320 0.017 0.000 0.220 56 A C 1.835 179.452 177.584 0.055 0.000 1.177 56 A CA 1.791 53.847 52.037 0.032 0.000 0.636 56 A CB -0.426 18.595 19.000 0.034 0.000 0.815 56 A HN 0.368 nan 8.150 nan 0.000 0.449 57 E N -0.385 119.876 120.200 0.101 0.000 2.072 57 E HA -0.117 4.243 4.350 0.017 0.000 0.191 57 E C 1.999 178.669 176.600 0.116 0.000 0.985 57 E CA 0.904 57.403 56.400 0.165 0.000 0.801 57 E CB -0.280 29.594 29.700 0.291 0.000 0.750 57 E HN 0.629 nan 8.360 nan 0.000 0.452 58 L N 0.738 121.923 121.223 -0.064 0.000 1.994 58 L HA -0.201 4.149 4.340 0.017 0.000 0.208 58 L C 2.555 179.402 176.870 -0.038 0.000 1.071 58 L CA 0.935 55.575 54.840 -0.334 0.000 0.745 58 L CB -0.338 41.512 42.059 -0.349 0.000 0.892 58 L HN 0.052 nan 8.230 nan 0.000 0.431 59 V N -0.127 119.821 119.914 0.057 0.000 2.282 59 V HA -0.394 3.736 4.120 0.017 0.000 0.249 59 V C 2.482 178.600 176.094 0.039 0.000 1.057 59 V CA 2.302 64.622 62.300 0.034 0.000 1.032 59 V CB -0.534 31.241 31.823 -0.081 0.000 0.645 59 V HN 0.581 nan 8.190 nan 0.000 0.447 60 Q N 0.382 120.207 119.800 0.042 0.000 2.152 60 Q HA -0.210 4.141 4.340 0.017 0.000 0.206 60 Q C 2.041 178.083 176.000 0.071 0.000 0.985 60 Q CA 2.485 58.321 55.803 0.056 0.000 0.863 60 Q CB -0.540 28.236 28.738 0.063 0.000 0.904 60 Q HN 0.608 nan 8.270 nan 0.000 0.422 61 A N 0.557 123.427 122.820 0.083 0.000 1.883 61 A HA -0.171 4.159 4.320 0.017 0.000 0.217 61 A C 2.130 179.756 177.584 0.070 0.000 1.186 61 A CA 1.693 53.790 52.037 0.100 0.000 0.624 61 A CB -0.902 18.168 19.000 0.116 0.000 0.822 61 A HN 0.486 nan 8.150 nan 0.000 0.444 62 L N -0.647 120.611 121.223 0.059 0.000 2.046 62 L HA -0.169 4.181 4.340 0.017 0.000 0.208 62 L C 2.684 179.594 176.870 0.068 0.000 1.077 62 L CA 1.501 56.382 54.840 0.067 0.000 0.747 62 L CB -0.756 41.362 42.059 0.100 0.000 0.896 62 L HN 0.604 nan 8.230 nan 0.000 0.432 63 L N 0.054 121.317 121.223 0.066 0.000 1.971 63 L HA -0.279 4.071 4.340 0.017 0.000 0.215 63 L C 2.228 179.136 176.870 0.062 0.000 1.072 63 L CA 1.949 56.827 54.840 0.063 0.000 0.758 63 L CB -0.521 41.571 42.059 0.055 0.000 0.889 63 L HN 0.249 nan 8.230 nan 0.000 0.433 64 D N 0.263 120.699 120.400 0.059 0.000 2.172 64 D HA -0.209 4.441 4.640 0.017 0.000 0.196 64 D C 2.432 178.761 176.300 0.049 0.000 0.999 64 D CA 1.726 55.758 54.000 0.054 0.000 0.856 64 D CB -0.253 40.581 40.800 0.056 0.000 0.934 64 D HN 0.627 nan 8.370 nan 0.000 0.453 65 S N -0.306 115.422 115.700 0.048 0.000 2.507 65 S HA -0.035 4.445 4.470 0.017 0.000 0.235 65 S C 2.088 176.700 174.600 0.019 0.000 0.988 65 S CA 0.217 58.437 58.200 0.032 0.000 0.944 65 S CB -0.435 62.785 63.200 0.034 0.000 0.762 65 S HN 0.261 nan 8.310 nan 0.000 0.526 66 L N 0.823 122.070 121.223 0.039 0.000 2.109 66 L HA 0.056 4.406 4.340 0.017 0.000 0.207 66 L C 3.137 180.026 176.870 0.032 0.000 1.086 66 L CA 1.051 55.919 54.840 0.046 0.000 0.760 66 L CB -0.778 41.336 42.059 0.091 0.000 0.910 66 L HN 0.464 nan 8.230 nan 0.000 0.437 67 A N 0.352 123.204 122.820 0.053 0.000 1.930 67 A HA -0.214 4.116 4.320 0.017 0.000 0.217 67 A C 2.423 180.004 177.584 -0.006 0.000 1.175 67 A CA 1.916 53.995 52.037 0.070 0.000 0.627 67 A CB -0.835 18.205 19.000 0.067 0.000 0.815 67 A HN 0.413 nan 8.150 nan 0.000 0.443 68 E N -0.492 119.687 120.200 -0.034 0.000 2.082 68 E HA -0.327 4.033 4.350 0.017 0.000 0.215 68 E C 1.982 178.520 176.600 -0.103 0.000 1.048 68 E CA 2.582 58.953 56.400 -0.048 0.000 0.869 68 E CB -2.114 27.560 29.700 -0.042 0.000 0.773 68 E HN 0.638 nan 8.360 nan 0.000 0.466 69 T N -0.314 114.098 114.554 -0.236 0.000 2.822 69 T HA -0.160 4.201 4.350 0.017 0.000 0.270 69 T C 1.395 175.939 174.700 -0.261 0.000 1.064 69 T CA 1.380 63.294 62.100 -0.311 0.000 1.131 69 T CB -0.309 68.270 68.868 -0.482 0.000 0.858 69 T HN 0.669 nan 8.240 nan 0.000 0.483 70 H N -0.345 118.736 119.070 0.020 0.000 2.586 70 H HA 0.251 4.817 4.556 0.017 0.000 0.273 70 H C 1.694 177.042 175.328 0.034 0.000 0.997 70 H CA -0.130 55.930 56.048 0.020 0.000 1.177 70 H CB -0.086 29.675 29.762 -0.002 0.000 1.471 70 H HN 0.346 nan 8.280 nan 0.000 0.538 71 D N 0.980 121.447 120.400 0.111 0.000 2.106 71 D HA -0.223 4.428 4.640 0.017 0.000 0.191 71 D C 2.190 178.544 176.300 0.090 0.000 0.997 71 D CA 1.556 55.608 54.000 0.087 0.000 0.834 71 D CB 0.079 40.917 40.800 0.063 0.000 0.956 71 D HN 0.403 nan 8.370 nan 0.000 0.448 72 H N -0.587 118.501 119.070 0.031 0.000 2.293 72 H HA 0.010 4.576 4.556 0.017 0.000 0.300 72 H C 2.132 177.477 175.328 0.029 0.000 1.082 72 H CA 1.554 57.616 56.048 0.024 0.000 1.308 72 H CB -0.329 29.444 29.762 0.018 0.000 1.375 72 H HN 0.153 nan 8.280 nan 0.000 0.495 73 L N -0.446 120.850 121.223 0.121 0.000 2.191 73 L HA -0.137 4.213 4.340 0.017 0.000 0.212 73 L C 2.636 179.507 176.870 0.002 0.000 1.103 73 L CA 0.884 55.761 54.840 0.062 0.000 0.769 73 L CB -0.392 41.727 42.059 0.099 0.000 0.908 73 L HN 0.456 nan 8.230 nan 0.000 0.438 74 A N 0.158 122.987 122.820 0.014 0.000 1.874 74 A HA -0.132 4.198 4.320 0.017 0.000 0.214 74 A C 2.694 180.258 177.584 -0.034 0.000 1.189 74 A CA 1.501 53.537 52.037 -0.002 0.000 0.615 74 A CB -0.706 18.310 19.000 0.027 0.000 0.830 74 A HN 0.332 nan 8.150 nan 0.000 0.443 75 R N -0.338 120.128 120.500 -0.057 0.000 2.127 75 R HA 0.055 4.405 4.340 0.017 0.000 0.238 75 R C 2.453 178.682 176.300 -0.118 0.000 1.134 75 R CA 2.286 58.334 56.100 -0.086 0.000 0.975 75 R CB -1.735 28.501 30.300 -0.106 0.000 0.865 75 R HN 0.903 nan 8.270 nan 0.000 0.447 76 A N 1.274 123.998 122.820 -0.161 0.000 1.877 76 A HA -0.144 4.187 4.320 0.017 0.000 0.216 76 A C 2.599 180.142 177.584 -0.069 0.000 1.186 76 A CA 2.313 54.267 52.037 -0.139 0.000 0.620 76 A CB -0.599 18.317 19.000 -0.139 0.000 0.822 76 A HN 0.854 nan 8.150 nan 0.000 0.443 77 S N -0.222 115.450 115.700 -0.048 0.000 2.481 77 S HA -0.042 4.438 4.470 0.017 0.000 0.231 77 S C 1.194 175.776 174.600 -0.029 0.000 0.996 77 S CA 1.042 59.225 58.200 -0.029 0.000 0.942 77 S CB -0.263 62.926 63.200 -0.018 0.000 0.768 77 S HN 0.691 nan 8.310 nan 0.000 0.520 78 E N 1.503 121.681 120.200 -0.037 0.000 2.479 78 E HA 0.239 4.599 4.350 0.017 0.000 0.193 78 E C 0.521 177.100 176.600 -0.035 0.000 1.049 78 E CA 0.273 56.652 56.400 -0.035 0.000 0.870 78 E CB 0.127 29.806 29.700 -0.035 0.000 0.944 78 E HN 0.691 nan 8.360 nan 0.000 0.492 79 S N 1.513 117.190 115.700 -0.039 0.000 2.411 79 S HA 0.124 4.604 4.470 0.017 0.000 0.294 79 S C 0.766 175.350 174.600 -0.026 0.000 1.115 79 S CA -0.525 57.654 58.200 -0.035 0.000 1.071 79 S CB 0.327 63.501 63.200 -0.044 0.000 0.967 79 S HN 0.041 nan 8.310 nan 0.000 0.488 80 E N 1.949 122.136 120.200 -0.022 0.000 2.267 80 E HA -0.153 4.208 4.350 0.017 0.000 0.197 80 E C 1.613 178.205 176.600 -0.014 0.000 0.998 80 E CA 1.400 57.790 56.400 -0.017 0.000 0.830 80 E CB -0.144 29.547 29.700 -0.016 0.000 0.751 80 E HN 0.907 nan 8.360 nan 0.000 0.491 81 D N 1.569 121.960 120.400 -0.015 0.000 2.355 81 D HA -0.045 4.605 4.640 0.017 0.000 0.218 81 D C 0.835 177.129 176.300 -0.010 0.000 1.004 81 D CA 0.359 54.352 54.000 -0.011 0.000 0.880 81 D CB -0.221 40.573 40.800 -0.010 0.000 0.911 81 D HN 0.080 nan 8.370 nan 0.000 0.528 82 E N 0.218 120.409 120.200 -0.014 0.000 2.290 82 E HA 0.279 4.639 4.350 0.017 0.000 0.277 82 E C 1.158 177.753 176.600 -0.007 0.000 1.035 82 E CA -0.139 56.254 56.400 -0.012 0.000 0.873 82 E CB 1.610 31.298 29.700 -0.021 0.000 1.029 82 E HN 0.080 nan 8.360 nan 0.000 0.419 83 V N 2.910 122.822 119.914 -0.002 0.000 2.548 83 V HA -0.070 4.060 4.120 0.017 0.000 0.249 83 V C 0.883 176.977 176.094 0.001 0.000 1.055 83 V CA 1.660 63.960 62.300 -0.000 0.000 1.065 83 V CB -0.447 31.377 31.823 0.002 0.000 0.681 83 V HN 0.695 nan 8.190 nan 0.000 0.462 84 D N 0.224 120.625 120.400 0.002 0.000 2.863 84 D HA 0.232 4.882 4.640 0.017 0.000 0.323 84 D C -1.387 174.914 176.300 0.002 0.000 1.286 84 D CA -2.157 51.846 54.000 0.004 0.000 0.921 84 D CB 0.902 41.706 40.800 0.008 0.000 1.024 84 D HN 0.190 nan 8.370 nan 0.000 0.505 85 P HA -0.148 nan 4.420 nan 0.000 0.218 85 P C 1.696 178.996 177.300 0.000 0.000 1.148 85 P CA 0.467 63.564 63.100 -0.005 0.000 0.822 85 P CB 0.737 32.433 31.700 -0.007 0.000 0.784 86 L N -0.553 120.672 121.223 0.004 0.000 2.179 86 L HA 0.098 4.449 4.340 0.017 0.000 0.208 86 L C 2.529 179.407 176.870 0.013 0.000 1.096 86 L CA 1.578 56.423 54.840 0.009 0.000 0.779 86 L CB -0.993 41.072 42.059 0.010 0.000 0.922 86 L HN -0.038 nan 8.230 nan 0.000 0.443 87 G N -1.605 107.202 108.800 0.012 0.000 2.464 87 G HA2 -0.199 3.771 3.960 0.017 0.000 0.217 87 G HA3 -0.199 3.771 3.960 0.017 0.000 0.217 87 G C 1.509 176.419 174.900 0.017 0.000 1.138 87 G CA 0.739 45.848 45.100 0.016 0.000 0.793 87 G HN 0.459 nan 8.290 nan 0.000 0.539 88 C N 0.075 119.382 119.300 0.012 0.000 2.446 88 C HA 0.088 4.558 4.460 0.017 0.000 0.277 88 C C 2.746 177.739 174.990 0.006 0.000 1.275 88 C CA 1.013 60.038 59.018 0.011 0.000 1.727 88 C CB -0.736 27.004 27.740 -0.000 0.000 2.010 88 C HN 0.519 nan 8.230 nan 0.000 0.486 89 M N 0.486 120.088 119.600 0.004 0.000 2.175 89 M HA -0.151 4.339 4.480 0.017 0.000 0.264 89 M C 2.515 178.816 176.300 0.002 0.000 1.063 89 M CA 1.504 56.804 55.300 -0.001 0.000 1.119 89 M CB -0.355 32.250 32.600 0.008 0.000 1.377 89 M HN 0.366 nan 8.290 nan 0.000 0.415 90 R N 0.356 120.868 120.500 0.019 0.000 2.083 90 R HA -0.224 4.126 4.340 0.017 0.000 0.237 90 R C 2.095 178.411 176.300 0.027 0.000 1.137 90 R CA 2.127 58.247 56.100 0.034 0.000 0.951 90 R CB -0.235 30.088 30.300 0.038 0.000 0.851 90 R HN 0.253 nan 8.270 nan 0.000 0.434 91 K N 0.310 120.723 120.400 0.021 0.000 2.217 91 K HA -0.060 4.270 4.320 0.017 0.000 0.202 91 K C 2.056 178.658 176.600 0.005 0.000 1.051 91 K CA 0.972 57.273 56.287 0.024 0.000 0.952 91 K CB -0.085 32.434 32.500 0.033 0.000 0.736 91 K HN 0.315 nan 8.250 nan 0.000 0.453 92 L N 0.496 121.707 121.223 -0.020 0.000 2.109 92 L HA -0.094 4.257 4.340 0.017 0.000 0.207 92 L C 1.755 178.517 176.870 -0.182 0.000 1.086 92 L CA 1.083 55.880 54.840 -0.072 0.000 0.760 92 L CB -0.056 41.963 42.059 -0.066 0.000 0.910 92 L HN 0.222 nan 8.230 nan 0.000 0.437 93 L N -0.457 120.675 121.223 -0.153 0.000 2.109 93 L HA -0.187 4.163 4.340 0.017 0.000 0.207 93 L C 2.525 179.273 176.870 -0.203 0.000 1.086 93 L CA 0.840 55.518 54.840 -0.270 0.000 0.760 93 L CB -0.353 41.632 42.059 -0.125 0.000 0.910 93 L HN 0.299 nan 8.230 nan 0.000 0.437 94 L N -0.693 120.527 121.223 -0.005 0.000 2.012 94 L HA -0.271 4.079 4.340 0.017 0.000 0.210 94 L C 2.705 179.594 176.870 0.031 0.000 1.073 94 L CA 1.412 56.304 54.840 0.086 0.000 0.748 94 L CB -0.529 41.578 42.059 0.079 0.000 0.891 94 L HN 0.348 nan 8.230 nan 0.000 0.431 95 Q N -0.218 119.572 119.800 -0.017 0.000 2.050 95 Q HA -0.194 4.156 4.340 0.017 0.000 0.202 95 Q C 2.361 178.346 176.000 -0.024 0.000 0.980 95 Q CA 1.842 57.659 55.803 0.022 0.000 0.840 95 Q CB -0.018 28.773 28.738 0.088 0.000 0.898 95 Q HN 0.323 nan 8.270 nan 0.000 0.424 96 V N 0.564 120.287 119.914 -0.318 0.000 2.324 96 V HA -0.282 3.848 4.120 0.017 0.000 0.250 96 V C 1.993 177.932 176.094 -0.258 0.000 1.060 96 V CA 1.856 63.877 62.300 -0.465 0.000 1.042 96 V CB -0.608 30.764 31.823 -0.752 0.000 0.650 96 V HN 0.324 nan 8.190 nan 0.000 0.450 97 F N 0.304 120.172 119.950 -0.137 0.000 2.163 97 F HA -0.027 4.510 4.527 0.017 0.000 0.297 97 F C 2.360 178.046 175.800 -0.190 0.000 1.094 97 F CA 0.953 58.837 58.000 -0.193 0.000 1.290 97 F CB -1.118 37.780 39.000 -0.170 0.000 1.017 97 F HN 0.159 nan 8.300 nan 0.000 0.483 98 N N 0.519 119.265 118.700 0.076 0.000 2.060 98 N HA -0.243 4.507 4.740 0.017 0.000 0.195 98 N C 1.976 177.483 175.510 -0.004 0.000 1.028 98 N CA 1.613 54.676 53.050 0.021 0.000 0.861 98 N CB -0.570 37.941 38.487 0.040 0.000 1.029 98 N HN 0.425 nan 8.380 nan 0.000 0.428 99 E N 0.611 120.827 120.200 0.027 0.000 2.051 99 E HA -0.122 4.239 4.350 0.017 0.000 0.192 99 E C 2.079 178.674 176.600 -0.009 0.000 0.991 99 E CA 0.385 56.802 56.400 0.029 0.000 0.799 99 E CB -0.092 29.661 29.700 0.087 0.000 0.748 99 E HN 0.200 nan 8.360 nan 0.000 0.449 100 L N 1.024 122.220 121.223 -0.045 0.000 1.990 100 L HA -0.209 4.142 4.340 0.017 0.000 0.213 100 L C 2.442 179.165 176.870 -0.244 0.000 1.072 100 L CA 1.853 56.618 54.840 -0.124 0.000 0.755 100 L CB -0.611 41.337 42.059 -0.183 0.000 0.889 100 L HN 0.182 nan 8.230 nan 0.000 0.432 101 V N -0.363 119.336 119.914 -0.358 0.000 2.295 101 V HA -0.296 3.834 4.120 0.017 0.000 0.246 101 V C 2.514 178.602 176.094 -0.009 0.000 1.049 101 V CA 1.787 63.922 62.300 -0.276 0.000 1.024 101 V CB -0.653 31.037 31.823 -0.222 0.000 0.648 101 V HN 0.393 nan 8.190 nan 0.000 0.447 102 L N -0.375 120.839 121.223 -0.014 0.000 2.145 102 L HA 0.156 4.507 4.340 0.017 0.000 0.201 102 L C 1.056 177.943 176.870 0.028 0.000 1.075 102 L CA 0.679 55.531 54.840 0.019 0.000 0.773 102 L CB -0.262 41.803 42.059 0.010 0.000 0.936 102 L HN 0.298 nan 8.230 nan 0.000 0.451 103 D N 0.619 121.031 120.400 0.020 0.000 2.336 103 D HA 0.224 4.874 4.640 0.017 0.000 0.249 103 D C 0.981 177.297 176.300 0.027 0.000 1.213 103 D CA 0.322 54.333 54.000 0.017 0.000 0.870 103 D CB 1.692 42.497 40.800 0.009 0.000 1.076 103 D HN 0.163 nan 8.370 nan 0.000 0.483 104 A N 4.829 127.656 122.820 0.012 0.000 1.927 104 A HA -0.260 4.070 4.320 0.017 0.000 0.220 104 A C 2.109 179.680 177.584 -0.023 0.000 1.185 104 A CA 1.890 53.921 52.037 -0.009 0.000 0.639 104 A CB -0.353 18.625 19.000 -0.038 0.000 0.820 104 A HN 0.620 nan 8.150 nan 0.000 0.451 105 R N -0.866 119.625 120.500 -0.014 0.000 2.075 105 R HA -0.085 4.266 4.340 0.017 0.000 0.230 105 R C 2.313 178.626 176.300 0.022 0.000 1.140 105 R CA 2.410 58.504 56.100 -0.011 0.000 0.928 105 R CB -1.135 29.160 30.300 -0.008 0.000 0.834 105 R HN 0.426 nan 8.270 nan 0.000 0.429 106 T N 0.764 115.337 114.554 0.032 0.000 2.699 106 T HA -0.238 4.122 4.350 0.017 0.000 0.268 106 T C 1.756 176.512 174.700 0.093 0.000 1.036 106 T CA 1.829 63.962 62.100 0.056 0.000 1.147 106 T CB -0.350 68.544 68.868 0.044 0.000 0.862 106 T HN 0.330 nan 8.240 nan 0.000 0.446 107 R N 0.830 121.393 120.500 0.104 0.000 2.080 107 R HA -0.064 4.286 4.340 0.017 0.000 0.236 107 R C 2.614 179.031 176.300 0.195 0.000 1.137 107 R CA 1.464 57.675 56.100 0.185 0.000 0.943 107 R CB -0.136 30.303 30.300 0.232 0.000 0.846 107 R HN 0.299 nan 8.270 nan 0.000 0.431 108 R N 0.086 120.649 120.500 0.104 0.000 2.105 108 R HA -0.112 4.238 4.340 0.017 0.000 0.239 108 R C 2.351 178.801 176.300 0.251 0.000 1.135 108 R CA 1.865 58.041 56.100 0.126 0.000 0.967 108 R CB -0.334 29.879 30.300 -0.145 0.000 0.861 108 R HN 0.351 nan 8.270 nan 0.000 0.442 109 I N 0.647 121.314 120.570 0.162 0.000 2.202 109 I HA -0.263 3.917 4.170 0.017 0.000 0.242 109 I C 1.570 177.790 176.117 0.171 0.000 1.091 109 I CA 1.398 62.793 61.300 0.158 0.000 1.368 109 I CB -0.376 37.691 38.000 0.112 0.000 1.058 109 I HN 0.176 nan 8.210 nan 0.000 0.410 110 N N 0.626 119.434 118.700 0.180 0.000 2.069 110 N HA -0.258 4.492 4.740 0.017 0.000 0.191 110 N C 1.765 177.416 175.510 0.235 0.000 1.031 110 N CA 1.378 54.566 53.050 0.230 0.000 0.852 110 N CB -0.174 38.422 38.487 0.180 0.000 1.018 110 N HN 0.242 nan 8.380 nan 0.000 0.423 111 E N 0.985 121.309 120.200 0.208 0.000 2.070 111 E HA -0.160 4.201 4.350 0.017 0.000 0.197 111 E C 1.700 178.376 176.600 0.127 0.000 1.004 111 E CA 1.288 57.798 56.400 0.184 0.000 0.805 111 E CB -0.382 29.514 29.700 0.327 0.000 0.744 111 E HN 0.406 nan 8.360 nan 0.000 0.451 112 I N 0.032 120.706 120.570 0.174 0.000 2.179 112 I HA -0.286 3.894 4.170 0.017 0.000 0.242 112 I C 2.394 178.521 176.117 0.018 0.000 1.088 112 I CA 1.020 62.383 61.300 0.105 0.000 1.357 112 I CB -0.288 37.819 38.000 0.180 0.000 1.051 112 I HN 0.156 nan 8.210 nan 0.000 0.409 113 L N -0.422 120.820 121.223 0.031 0.000 2.042 113 L HA -0.257 4.093 4.340 0.017 0.000 0.210 113 L C 2.661 179.422 176.870 -0.182 0.000 1.076 113 L CA 1.467 56.270 54.840 -0.062 0.000 0.749 113 L CB -0.953 41.080 42.059 -0.042 0.000 0.893 113 L HN 0.404 nan 8.230 nan 0.000 0.432 114 H N -1.486 117.464 119.070 -0.200 0.000 2.329 114 H HA -0.002 4.564 4.556 0.017 0.000 0.306 114 H C 1.711 176.818 175.328 -0.368 0.000 1.062 114 H CA 1.190 57.020 56.048 -0.362 0.000 1.364 114 H CB 0.314 29.725 29.762 -0.585 0.000 1.409 114 H HN 0.391 nan 8.280 nan 0.000 0.519 115 H N -0.344 118.749 119.070 0.038 0.000 2.705 115 H HA 0.233 4.798 4.556 0.016 0.000 0.269 115 H C 0.782 176.053 175.328 -0.094 0.000 0.998 115 H CA 0.228 56.248 56.048 -0.046 0.000 1.193 115 H CB 0.949 30.675 29.762 -0.059 0.000 1.485 115 H HN 0.179 nan 8.280 nan 0.000 0.521 116 K N -0.048 120.345 120.400 -0.013 0.000 2.589 116 K HA 0.222 4.552 4.320 0.017 0.000 0.198 116 K C -0.901 175.633 176.600 -0.110 0.000 1.114 116 K CA 0.035 56.289 56.287 -0.055 0.000 1.070 116 K CB 1.289 33.759 32.500 -0.049 0.000 0.860 116 K HN 0.004 nan 8.250 nan 0.000 0.536 117 C N 1.613 120.823 119.300 -0.149 0.000 2.571 117 C HA 0.334 4.805 4.460 0.017 0.000 0.343 117 C C -0.956 173.896 174.990 -0.231 0.000 1.082 117 C CA -0.619 58.284 59.018 -0.192 0.000 1.339 117 C CB 0.199 27.826 27.740 -0.188 0.000 1.893 117 C HN 0.395 nan 8.230 nan 0.000 0.445 118 E N 3.712 123.815 120.200 -0.162 0.000 2.301 118 E HA 0.266 4.627 4.350 0.017 0.000 0.275 118 E C -0.784 175.821 176.600 0.008 0.000 1.030 118 E CA -0.153 56.160 56.400 -0.145 0.000 0.852 118 E CB 1.024 30.681 29.700 -0.072 0.000 1.060 118 E HN 0.660 nan 8.360 nan 0.000 0.401 119 F N 2.657 122.580 119.950 -0.046 0.000 2.509 119 F HA 0.115 4.651 4.527 0.014 0.000 0.350 119 F C 0.457 176.239 175.800 -0.030 0.000 1.220 119 F CA -0.583 57.393 58.000 -0.039 0.000 1.151 119 F CB 0.273 39.253 39.000 -0.033 0.000 1.379 119 F HN 0.284 nan 8.300 nan 0.000 0.610 120 T N -1.898 112.747 114.554 0.152 0.000 2.824 120 T HA 0.148 4.509 4.350 0.017 0.000 0.282 120 T C 0.387 175.117 174.700 0.051 0.000 0.993 120 T CA -1.007 61.139 62.100 0.078 0.000 0.967 120 T CB 1.641 70.535 68.868 0.044 0.000 0.960 120 T HN 0.460 nan 8.240 nan 0.000 0.441 121 D N 1.149 121.569 120.400 0.034 0.000 2.392 121 D HA -0.149 4.501 4.640 0.017 0.000 0.228 121 D C 1.224 177.532 176.300 0.013 0.000 1.003 121 D CA 0.292 54.300 54.000 0.013 0.000 0.917 121 D CB -0.088 40.715 40.800 0.006 0.000 0.890 121 D HN 0.711 nan 8.370 nan 0.000 0.532 122 D N -0.126 120.285 120.400 0.019 0.000 2.363 122 D HA -0.143 4.507 4.640 0.017 0.000 0.220 122 D C 0.700 177.012 176.300 0.021 0.000 0.994 122 D CA 0.264 54.275 54.000 0.019 0.000 0.890 122 D CB -0.044 40.769 40.800 0.020 0.000 0.906 122 D HN 0.199 nan 8.370 nan 0.000 0.530 123 M N 1.097 120.709 119.600 0.021 0.000 4.045 123 M HA 0.087 4.577 4.480 0.017 0.000 0.498 123 M C 1.091 177.397 176.300 0.010 0.000 1.896 123 M CA -0.340 54.971 55.300 0.020 0.000 0.626 123 M CB 0.341 32.954 32.600 0.022 0.000 1.458 123 M HN 0.193 nan 8.290 nan 0.000 0.556 124 C N -1.404 117.893 119.300 -0.004 0.000 2.401 124 C HA -0.105 4.365 4.460 0.017 0.000 0.286 124 C C 1.780 176.733 174.990 -0.063 0.000 1.332 124 C CA 0.835 59.831 59.018 -0.037 0.000 1.795 124 C CB -0.976 26.743 27.740 -0.036 0.000 1.922 124 C HN 0.602 nan 8.230 nan 0.000 0.520 125 E N 1.109 121.288 120.200 -0.034 0.000 2.153 125 E HA -0.115 4.246 4.350 0.017 0.000 0.194 125 E C 2.061 178.630 176.600 -0.052 0.000 0.988 125 E CA 1.368 57.746 56.400 -0.037 0.000 0.811 125 E CB -0.195 29.501 29.700 -0.006 0.000 0.746 125 E HN 0.775 nan 8.360 nan 0.000 0.466 126 I N 0.793 121.345 120.570 -0.031 0.000 2.052 126 I HA -0.344 3.836 4.170 0.017 0.000 0.235 126 I C 2.822 178.852 176.117 -0.144 0.000 1.046 126 I CA 1.401 62.705 61.300 0.006 0.000 1.308 126 I CB -0.361 37.713 38.000 0.123 0.000 1.031 126 I HN 0.035 nan 8.210 nan 0.000 0.395 127 R N 0.737 120.972 120.500 -0.441 0.000 2.083 127 R HA -0.246 4.105 4.340 0.017 0.000 0.237 127 R C 2.379 178.368 176.300 -0.519 0.000 1.137 127 R CA 1.957 57.417 56.100 -1.068 0.000 0.951 127 R CB -0.214 29.448 30.300 -1.063 0.000 0.851 127 R HN 0.448 nan 8.270 nan 0.000 0.434 128 Q N -0.264 119.362 119.800 -0.291 0.000 2.181 128 Q HA -0.223 4.127 4.340 0.017 0.000 0.205 128 Q C 2.123 178.044 176.000 -0.133 0.000 0.980 128 Q CA 1.778 57.475 55.803 -0.178 0.000 0.862 128 Q CB -0.006 28.664 28.738 -0.113 0.000 0.905 128 Q HN 0.499 nan 8.270 nan 0.000 0.429 129 Q N -0.297 119.435 119.800 -0.114 0.000 2.245 129 Q HA -0.055 4.295 4.340 0.017 0.000 0.201 129 Q C 1.893 177.865 176.000 -0.047 0.000 0.955 129 Q CA 0.622 56.390 55.803 -0.057 0.000 0.870 129 Q CB 0.172 28.896 28.738 -0.023 0.000 0.945 129 Q HN 0.129 nan 8.270 nan 0.000 0.461 130 R N 0.269 120.723 120.500 -0.077 0.000 2.119 130 R HA -0.054 4.296 4.340 0.017 0.000 0.222 130 R C 2.025 178.294 176.300 -0.051 0.000 1.088 130 R CA 1.039 57.126 56.100 -0.022 0.000 0.984 130 R CB 0.219 30.564 30.300 0.074 0.000 0.884 130 R HN 0.251 nan 8.270 nan 0.000 0.447 131 Q N -0.863 118.867 119.800 -0.117 0.000 2.077 131 Q HA -0.200 4.150 4.340 0.017 0.000 0.206 131 Q C 2.112 178.067 176.000 -0.074 0.000 0.989 131 Q CA 1.935 57.677 55.803 -0.103 0.000 0.853 131 Q CB -0.239 28.423 28.738 -0.127 0.000 0.907 131 Q HN 0.212 nan 8.270 nan 0.000 0.418 132 S N -0.014 115.650 115.700 -0.061 0.000 2.356 132 S HA -0.143 4.337 4.470 0.017 0.000 0.223 132 S C 1.998 176.581 174.600 -0.029 0.000 1.032 132 S CA 1.064 59.239 58.200 -0.041 0.000 1.005 132 S CB -0.219 62.962 63.200 -0.033 0.000 0.867 132 S HN 0.486 nan 8.310 nan 0.000 0.449 133 A N 0.567 123.378 122.820 -0.015 0.000 1.972 133 A HA -0.020 4.310 4.320 0.017 0.000 0.219 133 A C 2.225 179.802 177.584 -0.012 0.000 1.169 133 A CA 1.663 53.703 52.037 0.006 0.000 0.635 133 A CB -0.729 18.291 19.000 0.034 0.000 0.810 133 A HN 0.440 nan 8.150 nan 0.000 0.446 134 V N -0.435 119.448 119.914 -0.052 0.000 2.323 134 V HA -0.190 3.941 4.120 0.017 0.000 0.244 134 V C 2.477 178.452 176.094 -0.198 0.000 1.041 134 V CA 1.723 63.911 62.300 -0.188 0.000 1.025 134 V CB -0.771 30.929 31.823 -0.205 0.000 0.656 134 V HN 0.528 nan 8.190 nan 0.000 0.451 135 L N -0.195 120.962 121.223 -0.110 0.000 2.131 135 L HA -0.160 4.190 4.340 0.017 0.000 0.210 135 L C 2.369 179.231 176.870 -0.012 0.000 1.092 135 L CA 1.504 56.316 54.840 -0.047 0.000 0.759 135 L CB -0.534 41.503 42.059 -0.037 0.000 0.903 135 L HN 0.374 nan 8.230 nan 0.000 0.435 136 D N -1.006 119.378 120.400 -0.026 0.000 2.084 136 D HA -0.222 4.428 4.640 0.017 0.000 0.196 136 D C 2.177 178.468 176.300 -0.015 0.000 0.985 136 D CA 1.609 55.599 54.000 -0.016 0.000 0.826 136 D CB -0.295 40.501 40.800 -0.007 0.000 0.978 136 D HN 0.409 nan 8.370 nan 0.000 0.456 137 C N 1.008 120.298 119.300 -0.017 0.000 2.403 137 C HA -0.210 4.260 4.460 0.017 0.000 0.279 137 C C 2.690 177.677 174.990 -0.005 0.000 1.269 137 C CA 1.280 60.301 59.018 0.005 0.000 1.774 137 C CB -1.297 26.466 27.740 0.038 0.000 1.993 137 C HN 0.369 nan 8.230 nan 0.000 0.496 138 H N 1.071 120.040 119.070 -0.168 0.000 2.357 138 H HA 0.026 4.593 4.556 0.017 0.000 0.301 138 H C 2.300 177.583 175.328 -0.074 0.000 1.082 138 H CA 2.953 58.908 56.048 -0.155 0.000 1.342 138 H CB -0.229 29.410 29.762 -0.205 0.000 1.389 138 H HN 0.483 nan 8.280 nan 0.000 0.511 139 K N 0.259 120.552 120.400 -0.178 0.000 2.211 139 K HA 0.047 4.377 4.320 0.017 0.000 0.203 139 K C 2.547 179.065 176.600 -0.137 0.000 1.050 139 K CA 1.166 57.333 56.287 -0.200 0.000 0.945 139 K CB -1.384 31.054 32.500 -0.104 0.000 0.732 139 K HN 0.582 nan 8.250 nan 0.000 0.451 140 G N 0.701 109.453 108.800 -0.080 0.000 2.403 140 G HA2 -0.048 3.922 3.960 0.017 0.000 0.216 140 G HA3 -0.048 3.922 3.960 0.017 0.000 0.216 140 G C 1.747 176.623 174.900 -0.039 0.000 1.154 140 G CA 0.912 45.985 45.100 -0.044 0.000 0.784 140 G HN 0.507 nan 8.290 nan 0.000 0.538 141 I N 0.770 121.319 120.570 -0.034 0.000 2.286 141 I HA -0.102 4.078 4.170 0.017 0.000 0.245 141 I C 2.858 178.948 176.117 -0.045 0.000 1.104 141 I CA 1.204 62.503 61.300 -0.002 0.000 1.397 141 I CB -0.445 37.602 38.000 0.079 0.000 1.072 141 I HN 0.027 nan 8.210 nan 0.000 0.417 142 T N 1.524 115.995 114.554 -0.139 0.000 2.821 142 T HA -0.053 4.308 4.350 0.017 0.000 0.267 142 T C 1.974 176.622 174.700 -0.088 0.000 1.046 142 T CA 1.115 63.127 62.100 -0.146 0.000 1.139 142 T CB -0.190 68.509 68.868 -0.281 0.000 0.871 142 T HN 0.227 nan 8.240 nan 0.000 0.454 143 L N 0.787 121.960 121.223 -0.083 0.000 2.027 143 L HA -0.057 4.293 4.340 0.017 0.000 0.206 143 L C 3.128 179.976 176.870 -0.036 0.000 1.074 143 L CA 1.260 56.067 54.840 -0.055 0.000 0.745 143 L CB -0.838 41.190 42.059 -0.051 0.000 0.898 143 L HN 0.237 nan 8.230 nan 0.000 0.433 144 A N 0.272 123.074 122.820 -0.030 0.000 1.948 144 A HA -0.193 4.137 4.320 0.017 0.000 0.220 144 A C 2.242 179.820 177.584 -0.011 0.000 1.177 144 A CA 1.627 53.654 52.037 -0.017 0.000 0.636 144 A CB -0.614 18.381 19.000 -0.008 0.000 0.815 144 A HN 0.382 nan 8.150 nan 0.000 0.449 145 L N -1.429 119.787 121.223 -0.011 0.000 2.049 145 L HA -0.066 4.284 4.340 0.017 0.000 0.203 145 L C 3.137 180.002 176.870 -0.008 0.000 1.074 145 L CA 0.924 55.763 54.840 -0.003 0.000 0.749 145 L CB -0.877 41.184 42.059 0.005 0.000 0.907 145 L HN 0.412 nan 8.230 nan 0.000 0.439 146 A N 0.840 123.650 122.820 -0.018 0.000 1.892 146 A HA -0.262 4.068 4.320 0.017 0.000 0.218 146 A C 2.041 179.617 177.584 -0.013 0.000 1.188 146 A CA 2.241 54.268 52.037 -0.017 0.000 0.631 146 A CB -0.708 18.277 19.000 -0.025 0.000 0.822 146 A HN 0.456 nan 8.150 nan 0.000 0.447 147 N N 0.489 119.180 118.700 -0.015 0.000 2.025 147 N HA -0.142 4.609 4.740 0.017 0.000 0.194 147 N C 1.882 177.387 175.510 -0.008 0.000 1.044 147 N CA 1.941 54.984 53.050 -0.012 0.000 0.851 147 N CB -0.838 37.640 38.487 -0.015 0.000 1.036 147 N HN 0.472 nan 8.380 nan 0.000 0.422 148 A N 0.545 123.362 122.820 -0.005 0.000 2.024 148 A HA -0.067 4.263 4.320 0.017 0.000 0.220 148 A C 2.419 180.003 177.584 -0.000 0.000 1.164 148 A CA 1.087 53.123 52.037 -0.001 0.000 0.643 148 A CB -0.670 18.331 19.000 0.002 0.000 0.806 148 A HN 0.145 nan 8.150 nan 0.000 0.451 149 V N -0.555 119.358 119.914 -0.001 0.000 2.667 149 V HA -0.155 3.975 4.120 0.017 0.000 0.252 149 V C 2.542 178.635 176.094 -0.002 0.000 1.065 149 V CA 1.985 64.284 62.300 -0.000 0.000 1.083 149 V CB -0.650 31.172 31.823 -0.001 0.000 0.692 149 V HN 0.600 nan 8.190 nan 0.000 0.468 150 R N -0.286 120.211 120.500 -0.003 0.000 2.127 150 R HA 0.054 4.405 4.340 0.017 0.000 0.217 150 R C 1.842 178.140 176.300 -0.003 0.000 1.074 150 R CA 0.461 56.559 56.100 -0.004 0.000 0.991 150 R CB 0.114 30.411 30.300 -0.006 0.000 0.895 150 R HN 0.299 nan 8.270 nan 0.000 0.450 151 R N -0.089 120.410 120.500 -0.002 0.000 2.391 151 R HA 0.102 4.453 4.340 0.017 0.000 0.249 151 R C 0.286 176.586 176.300 -0.000 0.000 0.957 151 R CA 0.610 56.709 56.100 -0.002 0.000 1.093 151 R CB 0.692 30.991 30.300 -0.002 0.000 1.156 151 R HN 0.402 nan 8.270 nan 0.000 0.526 152 G N 1.765 110.565 108.800 -0.000 0.000 2.273 152 G HA2 -0.317 3.654 3.960 0.017 0.000 0.280 152 G HA3 -0.317 3.654 3.960 0.017 0.000 0.280 152 G C 0.579 175.479 174.900 0.001 0.000 1.047 152 G CA 0.480 45.580 45.100 0.000 0.000 0.869 152 G HN 0.422 nan 8.290 nan 0.000 0.502 153 Q N -1.793 118.008 119.800 0.002 0.000 2.390 153 Q HA 0.537 4.888 4.340 0.017 0.000 0.216 153 Q C 1.716 177.718 176.000 0.004 0.000 0.916 153 Q CA 1.206 57.011 55.803 0.003 0.000 0.911 153 Q CB 0.380 29.120 28.738 0.004 0.000 1.035 153 Q HN 1.068 nan 8.270 nan 0.000 0.541 154 L N 0.866 122.091 121.223 0.004 0.000 2.319 154 L HA 0.642 4.992 4.340 0.017 0.000 0.267 154 L C -2.424 174.448 176.870 0.004 0.000 1.011 154 L CA -2.395 52.448 54.840 0.005 0.000 0.818 154 L CB -0.142 41.921 42.059 0.008 0.000 1.316 154 L HN -0.180 nan 8.230 nan 0.000 0.432 155 P HA 0.095 nan 4.420 nan 0.000 0.268 155 P C 1.226 178.528 177.300 0.003 0.000 1.189 155 P CA 1.065 64.167 63.100 0.003 0.000 0.771 155 P CB 0.492 32.194 31.700 0.004 0.000 0.822 156 G N 1.573 110.374 108.800 0.002 0.000 2.448 156 G HA2 -0.164 3.806 3.960 0.017 0.000 0.218 156 G HA3 -0.164 3.806 3.960 0.017 0.000 0.218 156 G C 0.574 175.476 174.900 0.002 0.000 1.135 156 G CA 0.203 45.303 45.100 0.001 0.000 0.784 156 G HN 0.687 nan 8.290 nan 0.000 0.543 157 E N 0.185 120.387 120.200 0.003 0.000 2.437 157 E HA 0.278 4.638 4.350 0.017 0.000 0.195 157 E C 0.173 176.777 176.600 0.006 0.000 1.029 157 E CA -0.535 55.867 56.400 0.004 0.000 0.948 157 E CB 0.283 29.985 29.700 0.004 0.000 1.082 157 E HN 0.136 nan 8.360 nan 0.000 0.456 158 L N 2.953 124.180 121.223 0.007 0.000 2.369 158 L HA 0.115 4.465 4.340 0.017 0.000 0.279 158 L C 0.083 176.961 176.870 0.014 0.000 1.108 158 L CA 0.236 55.082 54.840 0.011 0.000 0.852 158 L CB 0.630 42.696 42.059 0.011 0.000 1.169 158 L HN 0.139 nan 8.230 nan 0.000 0.452 159 D N 4.347 124.758 120.400 0.018 0.000 2.383 159 D HA 0.003 4.653 4.640 0.017 0.000 0.275 159 D C 0.928 177.246 176.300 0.029 0.000 1.344 159 D CA 0.410 54.423 54.000 0.022 0.000 0.984 159 D CB 1.349 42.165 40.800 0.026 0.000 1.104 159 D HN 0.696 nan 8.370 nan 0.000 0.524 160 A N 4.107 126.940 122.820 0.021 0.000 1.877 160 A HA -0.166 4.164 4.320 0.017 0.000 0.216 160 A C 2.136 179.743 177.584 0.039 0.000 1.186 160 A CA 2.087 54.135 52.037 0.019 0.000 0.620 160 A CB -0.721 18.276 19.000 -0.005 0.000 0.822 160 A HN 0.632 nan 8.150 nan 0.000 0.443 161 E N 0.206 120.435 120.200 0.050 0.000 2.106 161 E HA -0.193 4.167 4.350 0.017 0.000 0.192 161 E C 2.103 178.820 176.600 0.195 0.000 0.984 161 E CA 1.400 57.876 56.400 0.125 0.000 0.806 161 E CB -0.589 29.189 29.700 0.130 0.000 0.750 161 E HN 0.766 nan 8.360 nan 0.000 0.458 162 R N -0.221 120.344 120.500 0.110 0.000 2.075 162 R HA 0.136 4.486 4.340 0.017 0.000 0.232 162 R C 2.849 179.208 176.300 0.097 0.000 1.126 162 R CA 1.114 57.267 56.100 0.089 0.000 0.963 162 R CB -0.318 30.016 30.300 0.057 0.000 0.858 162 R HN 0.414 nan 8.270 nan 0.000 0.435 163 A N 1.444 124.316 122.820 0.087 0.000 1.908 163 A HA -0.165 4.166 4.320 0.017 0.000 0.218 163 A C 2.376 180.035 177.584 0.124 0.000 1.181 163 A CA 1.828 53.915 52.037 0.084 0.000 0.627 163 A CB -0.695 18.341 19.000 0.061 0.000 0.818 163 A HN 0.406 nan 8.150 nan 0.000 0.445 164 A N -0.564 122.351 122.820 0.158 0.000 1.902 164 A HA 0.017 4.347 4.320 0.017 0.000 0.217 164 A C 2.232 179.979 177.584 0.271 0.000 1.181 164 A CA 1.776 53.948 52.037 0.224 0.000 0.623 164 A CB -0.963 18.170 19.000 0.222 0.000 0.818 164 A HN 0.425 nan 8.150 nan 0.000 0.443 165 V N 0.035 120.072 119.914 0.204 0.000 2.295 165 V HA -0.268 3.862 4.120 0.017 0.000 0.246 165 V C 3.057 179.262 176.094 0.184 0.000 1.049 165 V CA 2.007 64.370 62.300 0.104 0.000 1.024 165 V CB -1.448 30.377 31.823 0.002 0.000 0.648 165 V HN 0.614 nan 8.190 nan 0.000 0.447 166 A N -0.502 122.409 122.820 0.152 0.000 1.883 166 A HA -0.272 4.058 4.320 0.017 0.000 0.217 166 A C 2.258 179.960 177.584 0.197 0.000 1.186 166 A CA 2.349 54.475 52.037 0.147 0.000 0.624 166 A CB -0.611 18.448 19.000 0.099 0.000 0.822 166 A HN 0.393 nan 8.150 nan 0.000 0.444 167 M N -1.469 118.251 119.600 0.201 0.000 2.073 167 M HA -0.135 4.355 4.480 0.017 0.000 0.258 167 M C 2.035 178.499 176.300 0.273 0.000 1.070 167 M CA 1.676 57.116 55.300 0.232 0.000 1.103 167 M CB -1.209 31.507 32.600 0.194 0.000 1.321 167 M HN 0.510 nan 8.290 nan 0.000 0.405 168 F N 0.571 120.599 119.950 0.130 0.000 2.075 168 F HA -0.146 4.391 4.527 0.016 0.000 0.297 168 F C 2.234 178.096 175.800 0.103 0.000 1.113 168 F CA 2.063 60.123 58.000 0.100 0.000 1.218 168 F CB -0.664 38.384 39.000 0.080 0.000 0.984 168 F HN 0.215 nan 8.300 nan 0.000 0.472 169 A N -0.229 122.749 122.820 0.264 0.000 1.892 169 A HA -0.319 4.011 4.320 0.017 0.000 0.218 169 A C 2.132 179.767 177.584 0.085 0.000 1.188 169 A CA 2.092 54.221 52.037 0.153 0.000 0.631 169 A CB -1.823 17.289 19.000 0.186 0.000 0.822 169 A HN 0.674 nan 8.150 nan 0.000 0.447 170 Y N 0.552 120.877 120.300 0.041 0.000 2.089 170 Y HA -0.176 4.384 4.550 0.017 0.000 0.282 170 Y C 2.371 178.292 175.900 0.036 0.000 1.139 170 Y CA 1.945 60.077 58.100 0.052 0.000 1.123 170 Y CB -0.734 37.781 38.460 0.091 0.000 0.980 170 Y HN 0.045 nan 8.280 nan 0.000 0.493 171 V N 0.992 120.828 119.914 -0.129 0.000 2.252 171 V HA -0.359 3.771 4.120 0.017 0.000 0.249 171 V C 2.191 178.148 176.094 -0.229 0.000 1.056 171 V CA 2.489 64.688 62.300 -0.169 0.000 1.022 171 V CB -0.918 30.820 31.823 -0.142 0.000 0.641 171 V HN 0.535 nan 8.190 nan 0.000 0.445 172 D N -0.026 120.167 120.400 -0.344 0.000 2.117 172 D HA -0.097 4.553 4.640 0.017 0.000 0.197 172 D C 2.156 178.374 176.300 -0.136 0.000 0.987 172 D CA 1.511 55.338 54.000 -0.288 0.000 0.829 172 D CB -0.483 40.036 40.800 -0.467 0.000 0.961 172 D HN 0.353 nan 8.370 nan 0.000 0.460 173 G N 0.212 108.934 108.800 -0.131 0.000 2.418 173 G HA2 -0.237 3.733 3.960 0.017 0.000 0.217 173 G HA3 -0.237 3.733 3.960 0.017 0.000 0.217 173 G C 1.541 176.343 174.900 -0.164 0.000 1.158 173 G CA 0.881 45.926 45.100 -0.092 0.000 0.771 173 G HN 0.350 nan 8.290 nan 0.000 0.545 174 L N 0.546 121.593 121.223 -0.294 0.000 2.093 174 L HA 0.173 4.523 4.340 0.017 0.000 0.208 174 L C 2.682 179.399 176.870 -0.255 0.000 1.085 174 L CA 1.106 55.715 54.840 -0.387 0.000 0.755 174 L CB -0.296 41.358 42.059 -0.675 0.000 0.904 174 L HN 0.249 nan 8.230 nan 0.000 0.435 175 I N -0.809 119.666 120.570 -0.157 0.000 2.179 175 I HA -0.324 3.856 4.170 0.017 0.000 0.242 175 I C 2.700 178.730 176.117 -0.145 0.000 1.088 175 I CA 1.466 62.707 61.300 -0.098 0.000 1.357 175 I CB -0.285 37.645 38.000 -0.118 0.000 1.051 175 I HN 0.259 nan 8.210 nan 0.000 0.409 176 R N 0.737 121.080 120.500 -0.262 0.000 2.115 176 R HA -0.202 4.148 4.340 0.017 0.000 0.230 176 R C 2.429 178.710 176.300 -0.032 0.000 1.111 176 R CA 1.253 57.203 56.100 -0.249 0.000 0.976 176 R CB -0.088 30.128 30.300 -0.139 0.000 0.870 176 R HN 0.077 nan 8.270 nan 0.000 0.445 177 R N -0.262 120.205 120.500 -0.056 0.000 2.075 177 R HA -0.170 4.180 4.340 0.017 0.000 0.232 177 R C 1.692 177.960 176.300 -0.052 0.000 1.126 177 R CA 1.914 57.979 56.100 -0.059 0.000 0.963 177 R CB -0.913 29.319 30.300 -0.113 0.000 0.858 177 R HN 0.455 nan 8.270 nan 0.000 0.435 178 W N 0.231 121.402 121.300 -0.216 0.000 2.388 178 W HA -0.046 4.624 4.660 0.017 0.000 0.294 178 W C 1.297 177.751 176.519 -0.108 0.000 1.212 178 W CA 1.274 58.501 57.345 -0.198 0.000 1.271 178 W CB -0.058 29.249 29.460 -0.254 0.000 1.126 178 W HN 0.095 nan 8.180 nan 0.000 0.535 179 L N -0.064 121.151 121.223 -0.015 0.000 2.027 179 L HA -0.205 4.145 4.340 0.017 0.000 0.206 179 L C 2.450 179.218 176.870 -0.170 0.000 1.074 179 L CA 1.005 55.773 54.840 -0.120 0.000 0.745 179 L CB -1.286 40.841 42.059 0.113 0.000 0.898 179 L HN 0.064 nan 8.230 nan 0.000 0.433 180 L N -0.293 120.894 121.223 -0.061 0.000 2.012 180 L HA -0.100 4.250 4.340 0.017 0.000 0.210 180 L C 0.796 177.530 176.870 -0.226 0.000 1.073 180 L CA 1.865 56.592 54.840 -0.188 0.000 0.748 180 L CB 0.035 42.011 42.059 -0.138 0.000 0.891 180 L HN 0.120 nan 8.230 nan 0.000 0.431 181 L N -0.677 120.402 121.223 -0.241 0.000 2.480 181 L HA 0.260 4.611 4.340 0.017 0.000 0.253 181 L C -1.779 174.895 176.870 -0.328 0.000 1.324 181 L CA -1.165 53.534 54.840 -0.235 0.000 0.916 181 L CB 1.047 43.018 42.059 -0.147 0.000 1.160 181 L HN -0.092 nan 8.230 nan 0.000 0.503 182 P HA -0.175 nan 4.420 nan 0.000 0.216 182 P C 0.525 177.673 177.300 -0.252 0.000 1.154 182 P CA 1.316 63.982 63.100 -0.724 0.000 0.865 182 P CB 0.236 31.526 31.700 -0.683 0.000 0.789 183 D N -1.727 118.578 120.400 -0.159 0.000 2.323 183 D HA 0.010 4.660 4.640 0.017 0.000 0.239 183 D C 0.907 177.196 176.300 -0.018 0.000 1.129 183 D CA 0.590 54.558 54.000 -0.054 0.000 0.865 183 D CB -0.456 40.313 40.800 -0.051 0.000 0.913 183 D HN 0.256 nan 8.370 nan 0.000 0.517 184 S N -1.509 114.176 115.700 -0.025 0.000 2.780 184 S HA 0.221 4.701 4.470 0.017 0.000 0.248 184 S C 0.150 174.773 174.600 0.039 0.000 1.036 184 S CA -0.462 57.744 58.200 0.010 0.000 1.061 184 S CB 0.458 63.645 63.200 -0.021 0.000 1.037 184 S HN -0.087 nan 8.310 nan 0.000 0.584 185 V N 1.839 121.788 119.914 0.057 0.000 2.629 185 V HA 0.360 4.491 4.120 0.017 0.000 0.263 185 V C -0.957 175.229 176.094 0.154 0.000 0.959 185 V CA -0.670 61.643 62.300 0.022 0.000 0.869 185 V CB 0.921 32.689 31.823 -0.091 0.000 1.060 185 V HN 0.232 nan 8.190 nan 0.000 0.474 186 D N 2.764 123.301 120.400 0.228 0.000 2.598 186 D HA 0.040 4.691 4.640 0.017 0.000 0.231 186 D C 1.174 177.571 176.300 0.161 0.000 1.127 186 D CA 0.049 54.170 54.000 0.202 0.000 1.126 186 D CB 0.691 41.599 40.800 0.180 0.000 1.124 186 D HN 0.400 nan 8.370 nan 0.000 0.485 187 L N 3.148 124.363 121.223 -0.014 0.000 2.081 187 L HA -0.149 4.202 4.340 0.017 0.000 0.212 187 L C 1.778 178.563 176.870 -0.141 0.000 1.080 187 L CA 1.645 56.299 54.840 -0.310 0.000 0.754 187 L CB -0.635 40.949 42.059 -0.792 0.000 0.893 187 L HN 0.466 nan 8.230 nan 0.000 0.433 188 L N -1.325 119.861 121.223 -0.062 0.000 2.202 188 L HA 0.285 4.635 4.340 0.017 0.000 0.205 188 L C 2.167 179.061 176.870 0.041 0.000 1.083 188 L CA 1.667 56.498 54.840 -0.015 0.000 0.790 188 L CB -1.080 40.974 42.059 -0.008 0.000 0.942 188 L HN 0.150 nan 8.230 nan 0.000 0.452 189 G N -1.268 107.573 108.800 0.067 0.000 2.430 189 G HA2 -0.131 3.839 3.960 0.017 0.000 0.216 189 G HA3 -0.131 3.839 3.960 0.017 0.000 0.216 189 G C 0.827 175.769 174.900 0.069 0.000 1.146 189 G CA 0.658 45.797 45.100 0.066 0.000 0.793 189 G HN 0.424 nan 8.290 nan 0.000 0.537 190 D N 0.189 120.660 120.400 0.118 0.000 2.462 190 D HA 0.149 4.800 4.640 0.017 0.000 0.221 190 D C 2.442 178.820 176.300 0.130 0.000 1.173 190 D CA -0.126 53.922 54.000 0.080 0.000 0.831 190 D CB 0.954 41.784 40.800 0.051 0.000 1.001 190 D HN 0.156 nan 8.370 nan 0.000 0.499 191 V N 0.614 120.616 119.914 0.147 0.000 2.277 191 V HA -0.321 3.809 4.120 0.017 0.000 0.253 191 V C 2.214 178.398 176.094 0.149 0.000 1.067 191 V CA 1.649 64.037 62.300 0.148 0.000 1.047 191 V CB -0.642 31.250 31.823 0.115 0.000 0.649 191 V HN 0.240 nan 8.190 nan 0.000 0.447 192 E N 0.365 120.615 120.200 0.084 0.000 2.085 192 E HA -0.228 4.132 4.350 0.017 0.000 0.194 192 E C 2.327 178.939 176.600 0.020 0.000 0.994 192 E CA 1.382 57.819 56.400 0.061 0.000 0.801 192 E CB -0.246 29.471 29.700 0.027 0.000 0.743 192 E HN 0.643 nan 8.360 nan 0.000 0.453 193 K N 0.162 120.515 120.400 -0.078 0.000 2.026 193 K HA -0.158 4.172 4.320 0.017 0.000 0.208 193 K C 1.987 178.456 176.600 -0.219 0.000 1.048 193 K CA 1.366 57.517 56.287 -0.226 0.000 0.929 193 K CB -0.288 31.963 32.500 -0.415 0.000 0.713 193 K HN 0.243 nan 8.250 nan 0.000 0.439 194 W N 0.994 122.299 121.300 0.007 0.000 2.358 194 W HA -0.192 4.479 4.660 0.018 0.000 0.303 194 W C 2.213 178.842 176.519 0.183 0.000 1.208 194 W CA 0.319 57.680 57.345 0.027 0.000 1.274 194 W CB -0.574 28.747 29.460 -0.232 0.000 1.138 194 W HN -0.184 nan 8.180 nan 0.000 0.515 195 V N 0.403 120.551 119.914 0.391 0.000 2.295 195 V HA -0.297 3.834 4.120 0.017 0.000 0.246 195 V C 1.756 178.000 176.094 0.251 0.000 1.049 195 V CA 2.143 64.680 62.300 0.395 0.000 1.024 195 V CB -0.812 31.192 31.823 0.303 0.000 0.648 195 V HN 0.111 nan 8.190 nan 0.000 0.447 196 D N -0.353 120.130 120.400 0.138 0.000 2.183 196 D HA -0.105 4.546 4.640 0.017 0.000 0.203 196 D C 2.259 178.568 176.300 0.015 0.000 0.969 196 D CA 1.495 55.529 54.000 0.056 0.000 0.842 196 D CB -0.290 40.517 40.800 0.011 0.000 0.957 196 D HN 0.376 nan 8.370 nan 0.000 0.484 197 T N 0.065 114.627 114.554 0.013 0.000 2.737 197 T HA -0.125 4.236 4.350 0.017 0.000 0.269 197 T C 1.897 176.482 174.700 -0.192 0.000 1.040 197 T CA 1.493 63.552 62.100 -0.068 0.000 1.142 197 T CB -0.406 68.457 68.868 -0.009 0.000 0.861 197 T HN 0.275 nan 8.240 nan 0.000 0.456 198 G N 0.796 109.532 108.800 -0.107 0.000 2.408 198 G HA2 0.015 3.986 3.960 0.017 0.000 0.215 198 G HA3 0.015 3.986 3.960 0.017 0.000 0.215 198 G C 1.475 176.348 174.900 -0.045 0.000 1.156 198 G CA 0.124 45.105 45.100 -0.199 0.000 0.793 198 G HN 0.431 nan 8.290 nan 0.000 0.535 199 L N 0.521 121.758 121.223 0.022 0.000 2.027 199 L HA -0.030 4.320 4.340 0.017 0.000 0.206 199 L C 2.502 179.365 176.870 -0.013 0.000 1.074 199 L CA 1.123 55.975 54.840 0.019 0.000 0.745 199 L CB -0.613 41.466 42.059 0.035 0.000 0.898 199 L HN 0.051 nan 8.230 nan 0.000 0.433 200 D N 0.294 120.676 120.400 -0.030 0.000 2.160 200 D HA -0.308 4.342 4.640 0.017 0.000 0.189 200 D C 2.114 178.386 176.300 -0.046 0.000 1.003 200 D CA 1.856 55.832 54.000 -0.040 0.000 0.846 200 D CB -0.290 40.478 40.800 -0.054 0.000 0.949 200 D HN 0.283 nan 8.370 nan 0.000 0.446 201 M N 0.281 119.835 119.600 -0.077 0.000 2.113 201 M HA -0.244 4.246 4.480 0.017 0.000 0.255 201 M C 2.110 178.390 176.300 -0.032 0.000 1.073 201 M CA 1.642 56.900 55.300 -0.071 0.000 1.091 201 M CB -0.111 32.415 32.600 -0.124 0.000 1.309 201 M HN 0.011 nan 8.290 nan 0.000 0.407 202 L N -0.762 120.449 121.223 -0.019 0.000 2.027 202 L HA -0.193 4.158 4.340 0.017 0.000 0.206 202 L C 2.770 179.641 176.870 0.002 0.000 1.074 202 L CA 1.878 56.720 54.840 0.004 0.000 0.745 202 L CB -0.991 41.081 42.059 0.020 0.000 0.898 202 L HN 0.476 nan 8.230 nan 0.000 0.433 203 R N 0.768 121.266 120.500 -0.002 0.000 2.119 203 R HA -0.065 4.285 4.340 0.017 0.000 0.222 203 R C 2.001 178.297 176.300 -0.005 0.000 1.088 203 R CA 1.032 57.131 56.100 -0.002 0.000 0.984 203 R CB 0.044 30.343 30.300 -0.001 0.000 0.884 203 R HN 0.336 nan 8.270 nan 0.000 0.447 204 L N 0.291 121.507 121.223 -0.011 0.000 2.556 204 L HA 0.194 4.544 4.340 0.017 0.000 0.226 204 L C 0.938 177.802 176.870 -0.010 0.000 1.089 204 L CA -0.133 54.700 54.840 -0.012 0.000 0.864 204 L CB 0.456 42.504 42.059 -0.018 0.000 1.067 204 L HN 0.053 nan 8.230 nan 0.000 0.477 205 S N 0.980 116.674 115.700 -0.009 0.000 2.416 205 S HA 0.224 4.705 4.470 0.017 0.000 0.287 205 S C -1.502 173.098 174.600 -0.000 0.000 1.139 205 S CA -1.387 56.809 58.200 -0.007 0.000 1.058 205 S CB 0.920 64.115 63.200 -0.008 0.000 0.967 205 S HN -0.102 nan 8.310 nan 0.000 0.495 206 P HA -0.141 nan 4.420 nan 0.000 0.217 206 P C 1.374 178.678 177.300 0.006 0.000 1.151 206 P CA 1.651 64.752 63.100 0.003 0.000 0.849 206 P CB -0.006 31.695 31.700 0.002 0.000 0.787 207 A N -0.984 121.840 122.820 0.007 0.000 2.015 207 A HA -0.107 4.223 4.320 0.017 0.000 0.219 207 A C 2.020 179.613 177.584 0.014 0.000 1.163 207 A CA 1.119 53.162 52.037 0.010 0.000 0.646 207 A CB -1.419 17.588 19.000 0.011 0.000 0.806 207 A HN 0.174 nan 8.150 nan 0.000 0.448 208 L N -0.917 120.314 121.223 0.014 0.000 2.591 208 L HA 0.091 4.441 4.340 0.017 0.000 0.228 208 L C 0.860 177.741 176.870 0.018 0.000 1.133 208 L CA -0.048 54.804 54.840 0.019 0.000 0.880 208 L CB -0.157 41.915 42.059 0.021 0.000 1.033 208 L HN 0.287 nan 8.230 nan 0.000 0.450 209 R N -0.172 120.336 120.500 0.013 0.000 2.674 209 R HA 0.404 4.754 4.340 0.017 0.000 0.266 209 R C -0.088 176.218 176.300 0.011 0.000 1.016 209 R CA -0.646 55.461 56.100 0.011 0.000 1.062 209 R CB 1.257 31.562 30.300 0.008 0.000 1.142 209 R HN -0.015 nan 8.270 nan 0.000 0.517 210 K N 0.000 120.406 120.400 0.010 0.000 2.780 210 K HA 0.000 4.330 4.320 0.017 0.000 0.191 210 K CA 0.000 56.292 56.287 0.009 0.000 0.838 210 K CB 0.000 32.505 32.500 0.009 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543