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 3f1h_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.954 176.300 -0.577 0.000 1.140 1 M CA 0.000 55.206 55.300 -0.156 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 K N 1.401 121.442 120.400 -0.599 0.000 2.219 2 K HA 0.848 5.168 4.320 -0.000 0.000 0.258 2 K C 0.439 176.637 176.600 -0.671 0.000 1.008 2 K CA -0.087 55.605 56.287 -0.991 0.000 0.928 2 K CB 0.764 32.942 32.500 -0.538 0.000 0.983 2 K HN 0.801 nan 8.250 nan 0.000 0.484 3 G N 0.644 109.085 108.800 -0.598 0.000 2.655 3 G HA2 0.510 4.470 3.960 -0.000 0.000 0.296 3 G HA3 0.510 4.470 3.960 -0.000 0.000 0.296 3 G C -2.022 172.916 174.900 0.064 0.000 1.485 3 G CA -0.592 44.477 45.100 -0.051 0.000 0.869 3 G HN 0.520 nan 8.290 nan 0.000 0.540 4 I N 0.379 120.989 120.570 0.067 0.000 2.752 4 I HA 0.538 4.708 4.170 -0.000 0.000 0.290 4 I C -1.348 174.738 176.117 -0.052 0.000 1.507 4 I CA -0.845 60.451 61.300 -0.006 0.000 1.038 4 I CB 1.453 39.411 38.000 -0.070 0.000 1.390 4 I HN 0.575 nan 8.210 nan 0.000 0.435 5 L N 6.151 127.259 121.223 -0.193 0.000 2.456 5 L HA 0.945 5.285 4.340 -0.000 0.000 0.257 5 L C 0.789 177.313 176.870 -0.576 0.000 1.162 5 L CA -0.111 54.548 54.840 -0.301 0.000 0.808 5 L CB 0.753 42.637 42.059 -0.292 0.000 1.136 5 L HN 0.921 nan 8.230 nan 0.000 0.466 6 G N -0.139 108.489 108.800 -0.287 0.000 2.488 6 G HA2 0.517 4.476 3.960 -0.000 0.000 0.301 6 G HA3 0.517 4.476 3.960 -0.000 0.000 0.301 6 G C -1.696 173.404 174.900 0.334 0.000 1.339 6 G CA -0.182 44.888 45.100 -0.050 0.000 0.803 6 G HN 0.628 nan 8.290 nan 0.000 0.482 7 V N -1.878 118.204 119.914 0.280 0.000 2.760 7 V HA 0.816 4.936 4.120 -0.000 0.000 0.309 7 V C -0.309 175.851 176.094 0.109 0.000 1.077 7 V CA -1.149 61.269 62.300 0.196 0.000 0.910 7 V CB 1.667 33.597 31.823 0.177 0.000 1.008 7 V HN 0.988 nan 8.190 nan 0.000 0.424 8 K N 3.499 123.943 120.400 0.072 0.000 2.378 8 K HA 0.373 4.693 4.320 -0.000 0.000 0.288 8 K C 0.795 177.417 176.600 0.038 0.000 1.057 8 K CA 0.324 56.638 56.287 0.044 0.000 0.971 8 K CB 1.535 34.051 32.500 0.027 0.000 0.975 8 K HN 1.120 nan 8.250 nan 0.000 0.475 9 V N 1.786 121.721 119.914 0.035 0.000 2.825 9 V HA 0.393 4.513 4.120 -0.000 0.000 0.246 9 V C 0.702 176.806 176.094 0.017 0.000 1.068 9 V CA 1.294 63.611 62.300 0.029 0.000 1.088 9 V CB -0.547 31.296 31.823 0.033 0.000 0.733 9 V HN 0.981 nan 8.190 nan 0.000 0.468 10 G N 0.288 109.096 108.800 0.013 0.000 2.369 10 G HA2 0.402 4.362 3.960 -0.000 0.000 0.293 10 G HA3 0.402 4.362 3.960 -0.000 0.000 0.293 10 G C -1.111 173.792 174.900 0.004 0.000 1.301 10 G CA -0.443 44.661 45.100 0.007 0.000 0.913 10 G HN 1.266 nan 8.290 nan 0.000 0.540 11 M N -0.670 118.929 119.600 -0.001 0.000 2.413 11 M HA 0.836 5.316 4.480 -0.000 0.000 0.287 11 M C -0.227 176.070 176.300 -0.007 0.000 1.186 11 M CA -0.200 55.096 55.300 -0.005 0.000 0.927 11 M CB 2.142 34.735 32.600 -0.012 0.000 1.715 11 M HN 1.501 nan 8.290 nan 0.000 0.478 12 T N -0.509 114.040 114.554 -0.009 0.000 2.544 12 T HA 0.823 5.173 4.350 -0.000 0.000 0.244 12 T C -0.850 173.831 174.700 -0.031 0.000 0.829 12 T CA -0.954 61.139 62.100 -0.011 0.000 1.210 12 T CB 1.459 70.331 68.868 0.007 0.000 1.487 12 T HN 1.077 nan 8.240 nan 0.000 0.488 13 R N -0.012 120.467 120.500 -0.036 0.000 2.740 13 R HA 0.818 5.158 4.340 -0.000 0.000 0.273 13 R C -1.367 174.887 176.300 -0.076 0.000 0.998 13 R CA -1.076 54.966 56.100 -0.096 0.000 0.900 13 R CB 1.430 31.626 30.300 -0.173 0.000 1.223 13 R HN 0.840 nan 8.270 nan 0.000 0.466 14 I N -2.150 118.345 120.570 -0.125 0.000 3.042 14 I HA 0.610 4.780 4.170 -0.000 0.000 0.310 14 I C -1.423 174.610 176.117 -0.139 0.000 1.117 14 I CA -1.281 60.022 61.300 0.005 0.000 1.003 14 I CB 1.902 39.929 38.000 0.045 0.000 1.228 14 I HN 0.576 nan 8.210 nan 0.000 0.443 15 F N 2.075 122.025 119.950 -0.001 0.000 2.361 15 F HA 0.622 5.149 4.527 -0.000 0.000 0.364 15 F C 0.436 176.236 175.800 -0.001 0.000 1.117 15 F CA -0.559 57.440 58.000 -0.001 0.000 1.071 15 F CB 1.295 40.295 39.000 -0.001 0.000 1.188 15 F HN 0.396 nan 8.300 nan 0.000 0.464 16 R N 4.362 124.923 120.500 0.101 0.000 2.316 16 R HA 0.084 4.424 4.340 -0.000 0.000 0.314 16 R C 0.753 177.103 176.300 0.083 0.000 1.069 16 R CA 0.522 56.663 56.100 0.068 0.000 0.959 16 R CB -0.028 30.285 30.300 0.022 0.000 0.987 16 R HN 0.902 nan 8.270 nan 0.000 0.446 17 D N 2.209 122.652 120.400 0.071 0.000 4.581 17 D HA -0.334 4.306 4.640 -0.000 0.000 0.261 17 D C -0.430 175.918 176.300 0.079 0.000 0.490 17 D CA 1.796 55.831 54.000 0.059 0.000 1.265 17 D CB -0.494 40.330 40.800 0.040 0.000 0.776 17 D HN 0.557 nan 8.370 nan 0.000 0.351 18 D N 0.819 121.270 120.400 0.085 0.000 3.100 18 D HA 0.405 5.045 4.640 -0.000 0.000 0.350 18 D C -0.536 175.837 176.300 0.122 0.000 1.310 18 D CA -0.239 53.824 54.000 0.106 0.000 0.741 18 D CB 0.618 41.454 40.800 0.060 0.000 1.248 18 D HN 0.386 nan 8.370 nan 0.000 0.527 19 R N 0.507 121.094 120.500 0.145 0.000 2.603 19 R HA 0.551 4.891 4.340 -0.000 0.000 0.280 19 R C -1.396 174.893 176.300 -0.018 0.000 1.185 19 R CA -0.505 55.639 56.100 0.073 0.000 1.039 19 R CB 0.949 31.267 30.300 0.030 0.000 1.247 19 R HN 0.031 nan 8.270 nan 0.000 0.413 20 A N 2.969 125.692 122.820 -0.161 0.000 2.462 20 A HA 0.469 4.789 4.320 -0.000 0.000 0.243 20 A C -0.474 176.916 177.584 -0.323 0.000 1.076 20 A CA -0.136 51.569 52.037 -0.552 0.000 0.773 20 A CB 0.916 19.448 19.000 -0.780 0.000 1.010 20 A HN 0.407 nan 8.150 nan 0.000 0.493 21 V N 5.512 125.228 119.914 -0.330 0.000 2.447 21 V HA 0.338 4.458 4.120 -0.000 0.000 0.292 21 V C -2.339 173.659 176.094 -0.159 0.000 1.021 21 V CA -1.285 60.907 62.300 -0.180 0.000 0.850 21 V CB 1.913 33.668 31.823 -0.113 0.000 1.005 21 V HN 0.879 nan 8.190 nan 0.000 0.426 22 P HA 0.296 nan 4.420 nan 0.000 0.271 22 P C -0.830 176.429 177.300 -0.068 0.000 1.220 22 P CA 0.137 63.181 63.100 -0.093 0.000 0.768 22 P CB 1.590 33.244 31.700 -0.076 0.000 0.848 23 V N -0.418 119.464 119.914 -0.054 0.000 2.932 23 V HA 0.604 4.724 4.120 -0.000 0.000 0.307 23 V C -0.486 175.592 176.094 -0.028 0.000 1.147 23 V CA -0.707 61.569 62.300 -0.040 0.000 0.951 23 V CB 1.655 33.457 31.823 -0.035 0.000 1.031 23 V HN 0.538 nan 8.190 nan 0.000 0.426 24 T N 2.662 117.201 114.554 -0.025 0.000 2.837 24 T HA 0.591 4.941 4.350 -0.000 0.000 0.285 24 T C -0.381 174.314 174.700 -0.008 0.000 0.984 24 T CA -0.255 61.836 62.100 -0.015 0.000 1.049 24 T CB 1.159 70.017 68.868 -0.016 0.000 0.947 24 T HN 0.961 nan 8.240 nan 0.000 0.472 25 V N 7.560 127.475 119.914 0.002 0.000 2.299 25 V HA 0.291 4.411 4.120 -0.000 0.000 0.255 25 V C 0.445 176.551 176.094 0.021 0.000 1.100 25 V CA -0.847 61.460 62.300 0.011 0.000 0.938 25 V CB -0.341 31.492 31.823 0.017 0.000 1.139 25 V HN 0.734 nan 8.190 nan 0.000 0.490 26 I N 4.589 125.171 120.570 0.020 0.000 2.823 26 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 26 I C 0.074 176.220 176.117 0.049 0.000 1.091 26 I CA -0.220 61.101 61.300 0.034 0.000 1.365 26 I CB 1.233 39.248 38.000 0.025 0.000 1.427 26 I HN 0.466 nan 8.210 nan 0.000 0.583 27 L N 4.377 125.644 121.223 0.073 0.000 2.401 27 L HA 0.546 4.886 4.340 -0.000 0.000 0.263 27 L C 0.254 177.171 176.870 0.079 0.000 1.004 27 L CA -0.450 54.443 54.840 0.088 0.000 0.881 27 L CB 1.037 43.164 42.059 0.114 0.000 1.219 27 L HN 0.676 nan 8.230 nan 0.000 0.441 28 A N 4.180 127.012 122.820 0.019 0.000 3.074 28 A HA 0.465 4.785 4.320 -0.000 0.000 0.251 28 A C 1.015 178.528 177.584 -0.118 0.000 1.695 28 A CA 0.154 52.137 52.037 -0.091 0.000 1.343 28 A CB -1.065 17.918 19.000 -0.028 0.000 1.078 28 A HN 0.801 nan 8.150 nan 0.000 0.644 29 G N 1.125 109.915 108.800 -0.018 0.000 2.568 29 G HA2 0.302 4.262 3.960 -0.000 0.000 0.231 29 G HA3 0.302 4.262 3.960 -0.000 0.000 0.231 29 G C -2.465 172.455 174.900 0.033 0.000 1.261 29 G CA -0.644 44.542 45.100 0.144 0.000 0.855 29 G HN 0.373 nan 8.290 nan 0.000 0.576 30 P HA 0.070 nan 4.420 nan 0.000 0.259 30 P C -0.345 177.002 177.300 0.078 0.000 1.163 30 P CA 0.241 63.373 63.100 0.053 0.000 0.760 30 P CB 0.311 32.051 31.700 0.066 0.000 0.762 31 C N 6.953 126.262 119.300 0.016 0.000 2.344 31 C HA 0.388 4.848 4.460 -0.000 0.000 0.326 31 C C -2.407 172.602 174.990 0.032 0.000 1.201 31 C CA -1.733 57.307 59.018 0.036 0.000 1.410 31 C CB 1.414 29.124 27.740 -0.049 0.000 2.070 31 C HN 0.450 nan 8.230 nan 0.000 0.445 32 P HA 0.133 nan 4.420 nan 0.000 0.287 32 P C -0.028 177.297 177.300 0.042 0.000 1.294 32 P CA -0.050 63.071 63.100 0.035 0.000 0.776 32 P CB 0.843 32.565 31.700 0.037 0.000 0.889 33 V N 5.758 125.675 119.914 0.005 0.000 2.458 33 V HA -0.063 4.057 4.120 -0.000 0.000 0.287 33 V C 0.977 177.084 176.094 0.022 0.000 1.009 33 V CA 0.841 63.135 62.300 -0.010 0.000 1.091 33 V CB -0.029 31.752 31.823 -0.071 0.000 0.960 33 V HN 0.342 nan 8.190 nan 0.000 0.476 34 V N 5.786 125.739 119.914 0.065 0.000 3.307 34 V HA 0.225 4.345 4.120 -0.000 0.000 0.253 34 V C 0.618 176.722 176.094 0.017 0.000 1.149 34 V CA 1.194 63.551 62.300 0.096 0.000 1.112 34 V CB -0.394 31.574 31.823 0.240 0.000 0.777 34 V HN 0.983 nan 8.190 nan 0.000 0.464 35 Q N 0.007 119.815 119.800 0.013 0.000 2.468 35 Q HA 0.393 4.733 4.340 -0.000 0.000 0.263 35 Q C -1.263 174.710 176.000 -0.045 0.000 0.979 35 Q CA -0.631 55.157 55.803 -0.025 0.000 0.932 35 Q CB 1.855 30.601 28.738 0.012 0.000 1.462 35 Q HN 0.345 nan 8.270 nan 0.000 0.403 36 R N 1.781 122.235 120.500 -0.076 0.000 2.486 36 R HA 0.548 4.888 4.340 -0.000 0.000 0.286 36 R C -0.551 175.671 176.300 -0.130 0.000 0.999 36 R CA -0.685 55.351 56.100 -0.107 0.000 0.993 36 R CB 1.086 31.321 30.300 -0.110 0.000 1.084 36 R HN 0.355 nan 8.270 nan 0.000 0.487 37 R N 1.710 122.096 120.500 -0.190 0.000 2.358 37 R HA 0.209 4.549 4.340 -0.000 0.000 0.309 37 R C -0.599 175.507 176.300 -0.323 0.000 1.026 37 R CA -0.394 55.515 56.100 -0.319 0.000 0.909 37 R CB 1.603 31.582 30.300 -0.535 0.000 1.153 37 R HN 0.794 nan 8.270 nan 0.000 0.515 38 T N -1.298 113.118 114.554 -0.229 0.000 2.945 38 T HA 0.418 4.768 4.350 -0.000 0.000 0.286 38 T C -1.601 173.019 174.700 -0.135 0.000 1.025 38 T CA -1.952 60.054 62.100 -0.157 0.000 1.039 38 T CB 2.358 71.168 68.868 -0.096 0.000 1.068 38 T HN 0.148 nan 8.240 nan 0.000 0.497 39 P HA -0.090 nan 4.420 nan 0.000 0.220 39 P C 0.994 178.285 177.300 -0.016 0.000 1.148 39 P CA 1.047 64.134 63.100 -0.022 0.000 0.803 39 P CB 0.151 31.851 31.700 0.000 0.000 0.782 40 E N 0.992 121.174 120.200 -0.028 0.000 2.097 40 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 40 E C 0.577 177.167 176.600 -0.015 0.000 1.000 40 E CA 1.333 57.721 56.400 -0.020 0.000 0.804 40 E CB -0.265 29.419 29.700 -0.026 0.000 0.740 40 E HN 0.411 nan 8.360 nan 0.000 0.454 41 K N -1.013 119.371 120.400 -0.026 0.000 2.625 41 K HA 0.238 4.558 4.320 -0.000 0.000 0.190 41 K C -0.249 176.345 176.600 -0.011 0.000 1.174 41 K CA 0.002 56.280 56.287 -0.014 0.000 1.103 41 K CB 0.594 33.083 32.500 -0.018 0.000 0.900 41 K HN -0.114 nan 8.250 nan 0.000 0.540 42 D N -0.267 120.120 120.400 -0.021 0.000 2.348 42 D HA 0.142 4.782 4.640 -0.000 0.000 0.283 42 D C 1.091 177.476 176.300 0.142 0.000 1.096 42 D CA 0.962 54.963 54.000 0.001 0.000 0.863 42 D CB 1.229 41.895 40.800 -0.224 0.000 1.465 42 D HN 0.248 nan 8.370 nan 0.000 0.515 43 G N 1.049 109.904 108.800 0.092 0.000 2.241 43 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 43 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 43 G C 0.104 175.142 174.900 0.231 0.000 0.998 43 G CA 0.785 45.979 45.100 0.157 0.000 0.621 43 G HN 0.402 nan 8.290 nan 0.000 0.519 44 Y N -0.460 119.846 120.300 0.010 0.000 2.655 44 Y HA 0.758 5.308 4.550 -0.000 0.000 0.336 44 Y C -0.163 175.745 175.900 0.014 0.000 1.154 44 Y CA -1.077 57.032 58.100 0.014 0.000 1.055 44 Y CB 0.601 39.071 38.460 0.017 0.000 1.295 44 Y HN 0.538 nan 8.280 nan 0.000 0.465 45 T N 0.314 114.865 114.554 -0.006 0.000 2.794 45 T HA 0.965 5.315 4.350 -0.000 0.000 0.280 45 T C -0.292 174.395 174.700 -0.021 0.000 0.987 45 T CA 0.136 62.180 62.100 -0.093 0.000 0.993 45 T CB 1.131 69.995 68.868 -0.006 0.000 0.939 45 T HN 1.700 nan 8.240 nan 0.000 0.449 46 A N 1.836 124.590 122.820 -0.111 0.000 2.456 46 A HA 0.703 5.023 4.320 -0.000 0.000 0.294 46 A C -1.752 175.784 177.584 -0.080 0.000 1.057 46 A CA -0.864 51.170 52.037 -0.004 0.000 0.623 46 A CB 0.913 20.003 19.000 0.150 0.000 1.338 46 A HN 0.967 nan 8.150 nan 0.000 0.464 47 V N 1.129 121.017 119.914 -0.044 0.000 2.569 47 V HA 0.418 4.538 4.120 -0.000 0.000 0.301 47 V C -0.201 175.882 176.094 -0.019 0.000 1.044 47 V CA -0.261 61.979 62.300 -0.100 0.000 0.874 47 V CB 1.660 33.323 31.823 -0.266 0.000 1.002 47 V HN 0.891 nan 8.190 nan 0.000 0.424 48 Q N 4.674 124.476 119.800 0.004 0.000 2.381 48 Q HA 0.250 4.590 4.340 -0.000 0.000 0.243 48 Q C -0.882 175.156 176.000 0.063 0.000 1.154 48 Q CA -0.443 55.395 55.803 0.059 0.000 0.899 48 Q CB 0.447 29.242 28.738 0.095 0.000 1.396 48 Q HN 0.483 nan 8.270 nan 0.000 0.485 49 L N 3.260 124.524 121.223 0.068 0.000 2.349 49 L HA 0.448 4.788 4.340 -0.000 0.000 0.275 49 L C 0.797 177.748 176.870 0.135 0.000 1.115 49 L CA 0.582 55.468 54.840 0.076 0.000 0.820 49 L CB 0.945 43.042 42.059 0.062 0.000 1.135 49 L HN 0.696 nan 8.230 nan 0.000 0.445 50 G N 2.527 111.422 108.800 0.158 0.000 2.488 50 G HA2 0.572 4.532 3.960 -0.000 0.000 0.318 50 G HA3 0.572 4.532 3.960 -0.000 0.000 0.318 50 G C -1.671 173.396 174.900 0.278 0.000 1.188 50 G CA -0.160 45.071 45.100 0.219 0.000 0.944 50 G HN 0.359 nan 8.290 nan 0.000 0.495 51 F N 0.263 120.247 119.950 0.057 0.000 2.639 51 F HA 0.512 5.039 4.527 -0.000 0.000 0.320 51 F C -0.499 175.312 175.800 0.018 0.000 1.128 51 F CA -1.404 56.617 58.000 0.034 0.000 1.037 51 F CB 0.541 39.568 39.000 0.045 0.000 1.288 51 F HN 0.608 nan 8.300 nan 0.000 0.463 52 L N 5.256 126.383 121.223 -0.160 0.000 1.935 52 L HA -0.109 4.231 4.340 -0.000 0.000 0.474 52 L C -2.503 174.273 176.870 -0.156 0.000 1.002 52 L CA -0.587 54.049 54.840 -0.341 0.000 1.232 52 L CB -0.552 41.137 42.059 -0.616 0.000 1.316 52 L HN 0.433 nan 8.230 nan 0.000 0.686 53 P HA 0.114 nan 4.420 nan 0.000 0.272 53 P C -0.942 176.292 177.300 -0.109 0.000 1.240 53 P CA 0.030 63.064 63.100 -0.109 0.000 0.791 53 P CB 1.112 32.765 31.700 -0.078 0.000 0.978 54 Q N 1.166 120.899 119.800 -0.111 0.000 2.309 54 Q HA 0.258 4.598 4.340 -0.000 0.000 0.273 54 Q C -0.977 174.986 176.000 -0.062 0.000 1.040 54 Q CA -0.589 55.167 55.803 -0.079 0.000 0.834 54 Q CB 1.661 30.358 28.738 -0.068 0.000 1.345 54 Q HN 0.365 nan 8.270 nan 0.000 0.414 55 N N 4.002 122.680 118.700 -0.038 0.000 2.475 55 N HA 0.144 4.884 4.740 -0.000 0.000 0.267 55 N C -1.960 173.544 175.510 -0.009 0.000 1.169 55 N CA -1.050 51.986 53.050 -0.024 0.000 0.947 55 N CB 0.692 39.168 38.487 -0.017 0.000 1.061 55 N HN 0.190 nan 8.380 nan 0.000 0.466 56 P HA -0.144 nan 4.420 nan 0.000 0.234 56 P C 0.762 178.074 177.300 0.021 0.000 1.162 56 P CA 1.063 64.172 63.100 0.015 0.000 0.759 56 P CB 0.218 31.926 31.700 0.013 0.000 0.813 57 K N -0.767 119.641 120.400 0.012 0.000 2.155 57 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 57 K C 2.042 178.652 176.600 0.017 0.000 1.052 57 K CA 1.234 57.529 56.287 0.012 0.000 0.948 57 K CB -0.538 31.965 32.500 0.005 0.000 0.728 57 K HN -0.058 nan 8.250 nan 0.000 0.448 58 R N 0.457 120.969 120.500 0.020 0.000 2.206 58 R HA 0.186 4.526 4.340 -0.000 0.000 0.198 58 R C 1.111 177.437 176.300 0.042 0.000 0.986 58 R CA 0.341 56.456 56.100 0.025 0.000 1.029 58 R CB 0.251 30.564 30.300 0.020 0.000 0.966 58 R HN 0.077 nan 8.270 nan 0.000 0.487 59 V N 1.999 121.948 119.914 0.059 0.000 3.488 59 V HA -0.118 4.002 4.120 -0.000 0.000 0.273 59 V C 1.676 177.817 176.094 0.079 0.000 1.209 59 V CA 0.944 63.304 62.300 0.100 0.000 1.179 59 V CB -1.150 30.759 31.823 0.144 0.000 0.842 59 V HN 0.450 nan 8.190 nan 0.000 0.515 60 N N 1.115 119.844 118.700 0.050 0.000 2.182 60 N HA -0.199 4.541 4.740 -0.000 0.000 0.192 60 N C 1.007 176.538 175.510 0.035 0.000 1.007 60 N CA 0.666 53.738 53.050 0.038 0.000 0.873 60 N CB 0.081 38.583 38.487 0.025 0.000 0.998 60 N HN 0.559 nan 8.380 nan 0.000 0.436 61 R N 0.563 121.083 120.500 0.034 0.000 2.697 61 R HA -0.056 4.284 4.340 -0.000 0.000 0.265 61 R C -1.751 174.563 176.300 0.023 0.000 1.009 61 R CA -0.864 55.248 56.100 0.020 0.000 1.099 61 R CB 0.027 30.333 30.300 0.010 0.000 0.965 61 R HN 0.143 nan 8.270 nan 0.000 0.428 62 P HA -0.107 nan 4.420 nan 0.000 0.234 62 P C 0.534 177.833 177.300 -0.002 0.000 1.162 62 P CA 0.870 63.976 63.100 0.010 0.000 0.759 62 P CB 0.032 31.733 31.700 0.001 0.000 0.813 63 L N -0.809 120.398 121.223 -0.026 0.000 2.129 63 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 63 L C 2.428 179.267 176.870 -0.051 0.000 1.087 63 L CA 1.448 56.218 54.840 -0.117 0.000 0.757 63 L CB -0.897 41.089 42.059 -0.123 0.000 0.896 63 L HN -0.045 nan 8.230 nan 0.000 0.434 64 K N 0.809 121.271 120.400 0.104 0.000 2.127 64 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 64 K C 1.950 178.627 176.600 0.127 0.000 1.047 64 K CA 1.556 57.957 56.287 0.190 0.000 0.927 64 K CB -0.715 31.861 32.500 0.127 0.000 0.716 64 K HN 0.326 nan 8.250 nan 0.000 0.450 65 G N -0.965 107.871 108.800 0.060 0.000 2.421 65 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 65 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 65 G C 1.507 176.419 174.900 0.019 0.000 1.143 65 G CA 0.770 45.893 45.100 0.037 0.000 0.784 65 G HN 0.439 nan 8.290 nan 0.000 0.541 66 H N -0.096 118.895 119.070 -0.131 0.000 2.326 66 H HA 0.015 4.571 4.556 -0.000 0.000 0.301 66 H C 2.245 177.485 175.328 -0.146 0.000 1.081 66 H CA 1.159 57.086 56.048 -0.203 0.000 1.334 66 H CB -0.153 29.386 29.762 -0.372 0.000 1.385 66 H HN 0.430 nan 8.280 nan 0.000 0.504 67 F N 0.618 120.623 119.950 0.091 0.000 2.216 67 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 67 F C 2.928 178.716 175.800 -0.019 0.000 1.085 67 F CA 0.515 58.533 58.000 0.031 0.000 1.326 67 F CB -0.105 38.928 39.000 0.055 0.000 1.027 67 F HN 0.223 nan 8.300 nan 0.000 0.497 68 A N -0.191 122.720 122.820 0.151 0.000 1.898 68 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 68 A C 2.093 179.685 177.584 0.014 0.000 1.181 68 A CA 1.147 53.228 52.037 0.073 0.000 0.620 68 A CB -0.512 18.522 19.000 0.056 0.000 0.819 68 A HN 0.130 nan 8.150 nan 0.000 0.442 69 K N -0.138 120.240 120.400 -0.038 0.000 2.616 69 K HA 0.126 4.446 4.320 -0.000 0.000 0.192 69 K C 0.705 177.251 176.600 -0.089 0.000 1.031 69 K CA 0.781 57.022 56.287 -0.077 0.000 1.004 69 K CB -0.237 32.189 32.500 -0.123 0.000 0.810 69 K HN 0.430 nan 8.250 nan 0.000 0.497 70 A N -1.329 121.460 122.820 -0.052 0.000 2.701 70 A HA 0.293 4.613 4.320 -0.000 0.000 0.241 70 A C 0.819 178.407 177.584 0.007 0.000 1.231 70 A CA 0.438 52.454 52.037 -0.034 0.000 1.003 70 A CB 0.406 19.376 19.000 -0.050 0.000 1.281 70 A HN 0.219 nan 8.150 nan 0.000 0.600 71 G N -0.027 108.786 108.800 0.022 0.000 2.249 71 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.273 71 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.273 71 G C 0.164 175.080 174.900 0.026 0.000 1.036 71 G CA 0.545 45.659 45.100 0.023 0.000 0.824 71 G HN 1.135 nan 8.290 nan 0.000 0.504 72 V N -0.818 119.129 119.914 0.056 0.000 2.713 72 V HA 0.599 4.719 4.120 -0.000 0.000 0.307 72 V C 0.649 176.714 176.094 -0.049 0.000 1.052 72 V CA -0.985 61.330 62.300 0.023 0.000 0.967 72 V CB 1.883 33.748 31.823 0.070 0.000 1.019 72 V HN 0.419 nan 8.190 nan 0.000 0.459 73 E N 5.282 125.417 120.200 -0.107 0.000 2.351 73 E HA 0.136 4.486 4.350 -0.000 0.000 0.266 73 E C -2.295 174.042 176.600 -0.439 0.000 1.031 73 E CA -1.522 54.769 56.400 -0.182 0.000 0.911 73 E CB 0.543 30.168 29.700 -0.126 0.000 0.986 73 E HN 0.439 nan 8.360 nan 0.000 0.446 74 P HA -0.098 nan 4.420 nan 0.000 0.257 74 P C -0.115 176.689 177.300 -0.827 0.000 1.189 74 P CA 0.126 62.441 63.100 -1.307 0.000 0.780 74 P CB 0.164 31.582 31.700 -0.471 0.000 0.772 75 V N 2.407 121.778 119.914 -0.904 0.000 3.556 75 V HA 0.383 4.503 4.120 -0.000 0.000 0.292 75 V C 1.788 177.841 176.094 -0.068 0.000 1.030 75 V CA -0.318 61.817 62.300 -0.275 0.000 1.009 75 V CB 0.792 32.569 31.823 -0.076 0.000 1.242 75 V HN 0.413 nan 8.190 nan 0.000 0.431 76 R N -0.641 119.846 120.500 -0.022 0.000 2.146 76 R HA 0.506 4.846 4.340 -0.000 0.000 0.206 76 R C 0.191 176.528 176.300 0.061 0.000 1.049 76 R CA 0.311 56.416 56.100 0.009 0.000 1.029 76 R CB 0.261 30.523 30.300 -0.063 0.000 0.949 76 R HN 0.770 nan 8.270 nan 0.000 0.471 77 I N 2.121 122.734 120.570 0.072 0.000 2.722 77 I HA 0.322 4.492 4.170 -0.000 0.000 0.295 77 I C -1.543 174.677 176.117 0.172 0.000 1.161 77 I CA -1.223 60.140 61.300 0.104 0.000 1.032 77 I CB 2.551 40.593 38.000 0.070 0.000 1.244 77 I HN 0.082 nan 8.210 nan 0.000 0.421 78 L N 3.317 124.632 121.223 0.154 0.000 2.505 78 L HA 0.786 5.126 4.340 -0.000 0.000 0.266 78 L C -1.340 175.600 176.870 0.117 0.000 0.954 78 L CA -0.759 54.179 54.840 0.162 0.000 0.852 78 L CB 2.106 44.277 42.059 0.187 0.000 1.282 78 L HN 0.516 nan 8.230 nan 0.000 0.403 79 R N 0.969 121.541 120.500 0.121 0.000 2.836 79 R HA 0.563 4.903 4.340 -0.000 0.000 0.269 79 R C -1.208 175.153 176.300 0.102 0.000 1.010 79 R CA -0.671 55.488 56.100 0.099 0.000 0.930 79 R CB 2.134 32.492 30.300 0.096 0.000 1.218 79 R HN 0.690 nan 8.270 nan 0.000 0.473 80 E N 1.944 122.206 120.200 0.102 0.000 2.216 80 E HA 0.340 4.690 4.350 -0.000 0.000 0.279 80 E C -0.237 176.441 176.600 0.130 0.000 0.997 80 E CA -0.575 55.894 56.400 0.115 0.000 0.817 80 E CB 1.260 31.047 29.700 0.144 0.000 1.096 80 E HN 0.237 nan 8.360 nan 0.000 0.393 81 I N 2.759 123.420 120.570 0.150 0.000 2.315 81 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 81 I C 0.380 176.625 176.117 0.214 0.000 1.006 81 I CA -0.651 60.772 61.300 0.205 0.000 1.265 81 I CB 0.709 38.920 38.000 0.351 0.000 1.387 81 I HN 0.406 nan 8.210 nan 0.000 0.475 82 R N 5.365 125.979 120.500 0.191 0.000 2.490 82 R HA 0.150 4.490 4.340 -0.000 0.000 0.278 82 R C 0.076 176.493 176.300 0.196 0.000 1.069 82 R CA 0.289 56.504 56.100 0.193 0.000 1.080 82 R CB 0.264 30.660 30.300 0.159 0.000 1.030 82 R HN 0.633 nan 8.270 nan 0.000 0.491 83 D N 1.908 122.413 120.400 0.176 0.000 2.811 83 D HA -0.295 4.345 4.640 -0.000 0.000 0.231 83 D C -1.088 175.342 176.300 0.217 0.000 1.157 83 D CA 1.489 55.580 54.000 0.152 0.000 0.716 83 D CB -1.083 39.789 40.800 0.121 0.000 1.077 83 D HN 0.491 nan 8.370 nan 0.000 0.428 84 F N 1.096 121.059 119.950 0.022 0.000 2.771 84 F HA 0.239 4.766 4.527 -0.000 0.000 0.365 84 F C -0.561 175.234 175.800 -0.007 0.000 1.169 84 F CA -1.018 56.987 58.000 0.007 0.000 1.093 84 F CB 0.776 39.781 39.000 0.010 0.000 1.363 84 F HN -0.286 nan 8.300 nan 0.000 0.496 85 N N 8.442 127.133 118.700 -0.015 0.000 2.501 85 N HA 0.303 5.043 4.740 -0.000 0.000 0.245 85 N C -2.222 173.171 175.510 -0.195 0.000 0.974 85 N CA -1.515 51.408 53.050 -0.211 0.000 0.941 85 N CB 1.491 39.927 38.487 -0.085 0.000 1.122 85 N HN 0.426 nan 8.380 nan 0.000 0.507 86 P HA 0.131 nan 4.420 nan 0.000 0.330 86 P C -0.545 176.703 177.300 -0.087 0.000 1.434 86 P CA 0.418 63.399 63.100 -0.199 0.000 0.873 86 P CB 0.361 31.844 31.700 -0.361 0.000 2.146 87 E N -2.272 117.884 120.200 -0.072 0.000 2.320 87 E HA 0.506 4.856 4.350 -0.000 0.000 0.264 87 E C 0.396 176.956 176.600 -0.068 0.000 0.923 87 E CA -1.015 55.353 56.400 -0.054 0.000 0.796 87 E CB -0.007 29.678 29.700 -0.025 0.000 1.262 87 E HN 0.381 nan 8.360 nan 0.000 0.428 88 G N 0.576 109.343 108.800 -0.055 0.000 3.266 88 G HA2 0.147 4.107 3.960 -0.000 0.000 0.238 88 G HA3 0.147 4.107 3.960 -0.000 0.000 0.238 88 G C -0.375 174.499 174.900 -0.044 0.000 1.076 88 G CA 0.689 45.756 45.100 -0.055 0.000 1.804 88 G HN 0.587 nan 8.290 nan 0.000 0.600 89 D N -1.023 119.349 120.400 -0.047 0.000 2.583 89 D HA 0.208 4.848 4.640 -0.000 0.000 0.123 89 D C -0.126 176.156 176.300 -0.030 0.000 1.382 89 D CA 0.273 54.254 54.000 -0.032 0.000 1.522 89 D CB 0.507 41.293 40.800 -0.023 0.000 1.976 89 D HN -0.011 nan 8.370 nan 0.000 0.191 90 T N 0.851 115.390 114.554 -0.025 0.000 3.032 90 T HA 0.549 4.899 4.350 -0.000 0.000 0.312 90 T C -0.861 173.829 174.700 -0.017 0.000 1.078 90 T CA -0.589 61.501 62.100 -0.017 0.000 1.028 90 T CB 1.742 70.605 68.868 -0.007 0.000 1.091 90 T HN 0.307 nan 8.240 nan 0.000 0.457 91 V N 1.369 121.273 119.914 -0.016 0.000 2.743 91 V HA 0.962 5.082 4.120 -0.000 0.000 0.301 91 V C 0.119 176.190 176.094 -0.040 0.000 1.057 91 V CA -0.544 61.746 62.300 -0.016 0.000 1.006 91 V CB 1.084 32.916 31.823 0.015 0.000 1.024 91 V HN 1.041 nan 8.190 nan 0.000 0.473 92 T N -0.205 114.313 114.554 -0.061 0.000 2.864 92 T HA 0.495 4.845 4.350 -0.000 0.000 0.289 92 T C 0.956 175.605 174.700 -0.086 0.000 1.082 92 T CA -0.033 62.033 62.100 -0.057 0.000 1.009 92 T CB 1.258 70.107 68.868 -0.032 0.000 1.234 92 T HN 1.445 nan 8.240 nan 0.000 0.526 93 V N -0.963 118.928 119.914 -0.039 0.000 2.982 93 V HA -0.110 4.010 4.120 -0.000 0.000 0.265 93 V C 1.903 177.986 176.094 -0.018 0.000 1.122 93 V CA 1.414 63.716 62.300 0.004 0.000 1.143 93 V CB -1.119 30.733 31.823 0.049 0.000 0.726 93 V HN 0.784 nan 8.190 nan 0.000 0.507 94 E N 1.133 121.305 120.200 -0.047 0.000 2.204 94 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 94 E C 2.098 178.644 176.600 -0.090 0.000 0.990 94 E CA 1.762 58.138 56.400 -0.039 0.000 0.821 94 E CB -0.342 29.340 29.700 -0.030 0.000 0.750 94 E HN 0.769 nan 8.360 nan 0.000 0.477 95 I N -0.100 120.336 120.570 -0.223 0.000 2.530 95 I HA -0.188 3.982 4.170 -0.000 0.000 0.257 95 I C 0.901 176.805 176.117 -0.356 0.000 1.179 95 I CA 0.848 61.931 61.300 -0.363 0.000 1.440 95 I CB -0.316 37.303 38.000 -0.635 0.000 1.087 95 I HN -0.120 nan 8.210 nan 0.000 0.440 96 F N 1.812 121.741 119.950 -0.035 0.000 2.436 96 F HA 0.405 4.932 4.527 -0.000 0.000 0.340 96 F C 0.496 176.282 175.800 -0.024 0.000 1.113 96 F CA -0.883 57.095 58.000 -0.037 0.000 1.022 96 F CB 1.194 40.170 39.000 -0.040 0.000 1.128 96 F HN -0.159 nan 8.300 nan 0.000 0.466 97 K N 4.620 125.131 120.400 0.185 0.000 2.208 97 K HA 0.535 4.855 4.320 -0.000 0.000 0.247 97 K C -2.949 173.691 176.600 0.066 0.000 0.953 97 K CA -2.057 54.286 56.287 0.093 0.000 0.837 97 K CB 1.929 34.465 32.500 0.060 0.000 1.131 97 K HN 0.167 nan 8.250 nan 0.000 0.431 98 P HA 0.022 nan 4.420 nan 0.000 0.265 98 P C 0.273 177.578 177.300 0.008 0.000 1.193 98 P CA 1.040 64.151 63.100 0.018 0.000 0.765 98 P CB 0.606 32.316 31.700 0.017 0.000 0.823 99 G N 1.432 110.227 108.800 -0.009 0.000 2.258 99 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.233 99 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.233 99 G C 0.310 175.197 174.900 -0.022 0.000 1.006 99 G CA -0.269 44.823 45.100 -0.013 0.000 0.620 99 G HN 0.542 nan 8.290 nan 0.000 0.511 100 E N 0.605 120.793 120.200 -0.019 0.000 2.428 100 E HA 0.468 4.818 4.350 -0.000 0.000 0.257 100 E C 0.604 177.150 176.600 -0.091 0.000 1.197 100 E CA 0.090 56.470 56.400 -0.033 0.000 0.974 100 E CB 0.311 30.015 29.700 0.006 0.000 0.976 100 E HN 0.427 nan 8.360 nan 0.000 0.463 101 R N -0.068 120.366 120.500 -0.110 0.000 2.744 101 R HA 0.519 4.859 4.340 -0.000 0.000 0.279 101 R C -1.087 175.091 176.300 -0.204 0.000 0.977 101 R CA -0.831 55.184 56.100 -0.142 0.000 0.906 101 R CB 1.769 32.017 30.300 -0.087 0.000 1.197 101 R HN 0.330 nan 8.270 nan 0.000 0.463 102 V N -1.677 118.097 119.914 -0.233 0.000 2.841 102 V HA 0.492 4.612 4.120 -0.000 0.000 0.310 102 V C -0.883 175.118 176.094 -0.155 0.000 1.090 102 V CA -1.201 60.934 62.300 -0.275 0.000 0.930 102 V CB 2.370 33.911 31.823 -0.470 0.000 1.014 102 V HN 0.557 nan 8.190 nan 0.000 0.425 103 D N 1.872 122.209 120.400 -0.105 0.000 2.225 103 D HA 0.712 5.352 4.640 -0.000 0.000 0.249 103 D C -0.592 175.677 176.300 -0.052 0.000 1.052 103 D CA -0.092 53.872 54.000 -0.060 0.000 0.909 103 D CB 2.200 42.983 40.800 -0.029 0.000 1.186 103 D HN 0.529 nan 8.370 nan 0.000 0.431 104 V N 1.559 121.452 119.914 -0.035 0.000 2.623 104 V HA 0.350 4.470 4.120 -0.000 0.000 0.304 104 V C -0.049 176.044 176.094 -0.003 0.000 1.054 104 V CA -0.664 61.623 62.300 -0.021 0.000 0.882 104 V CB 2.183 33.986 31.823 -0.032 0.000 1.002 104 V HN 0.524 nan 8.190 nan 0.000 0.424 105 T N 2.901 117.462 114.554 0.011 0.000 2.895 105 T HA 0.867 5.217 4.350 -0.000 0.000 0.283 105 T C 0.238 174.951 174.700 0.021 0.000 1.014 105 T CA -0.316 61.794 62.100 0.017 0.000 1.037 105 T CB 1.859 70.743 68.868 0.026 0.000 1.006 105 T HN 1.133 nan 8.240 nan 0.000 0.468 106 G N 0.623 109.433 108.800 0.016 0.000 2.623 106 G HA2 0.555 4.515 3.960 -0.000 0.000 0.290 106 G HA3 0.555 4.515 3.960 -0.000 0.000 0.290 106 G C -0.855 174.049 174.900 0.007 0.000 1.437 106 G CA -0.875 44.235 45.100 0.016 0.000 0.798 106 G HN 0.765 nan 8.290 nan 0.000 0.488 107 T N -0.602 113.954 114.554 0.004 0.000 2.762 107 T HA 0.564 4.914 4.350 -0.000 0.000 0.303 107 T C 0.917 175.601 174.700 -0.026 0.000 0.977 107 T CA 0.095 62.191 62.100 -0.007 0.000 0.961 107 T CB 0.604 69.471 68.868 -0.002 0.000 0.944 107 T HN 1.292 nan 8.240 nan 0.000 0.481 108 S N 3.498 119.172 115.700 -0.042 0.000 2.563 108 S HA 0.141 4.611 4.470 -0.000 0.000 0.269 108 S C 0.257 174.803 174.600 -0.091 0.000 1.364 108 S CA -0.712 57.445 58.200 -0.072 0.000 1.010 108 S CB 0.072 63.212 63.200 -0.101 0.000 0.877 108 S HN 0.755 nan 8.310 nan 0.000 0.549 109 K N 0.695 121.029 120.400 -0.110 0.000 2.436 109 K HA 0.242 4.562 4.320 -0.000 0.000 0.275 109 K C 0.700 177.205 176.600 -0.159 0.000 0.999 109 K CA 0.397 56.615 56.287 -0.113 0.000 0.980 109 K CB 0.180 32.616 32.500 -0.107 0.000 0.919 109 K HN 0.784 nan 8.250 nan 0.000 0.484 110 G N 2.418 111.145 108.800 -0.122 0.000 2.394 110 G HA2 0.049 4.009 3.960 -0.000 0.000 0.298 110 G HA3 0.049 4.009 3.960 -0.000 0.000 0.298 110 G C 0.272 175.078 174.900 -0.156 0.000 1.087 110 G CA -0.383 44.639 45.100 -0.131 0.000 1.035 110 G HN 0.614 nan 8.290 nan 0.000 0.420 111 R N 2.184 122.548 120.500 -0.228 0.000 2.356 111 R HA 0.246 4.586 4.340 -0.000 0.000 0.234 111 R C 1.798 178.006 176.300 -0.152 0.000 0.929 111 R CA 0.527 56.509 56.100 -0.196 0.000 1.084 111 R CB 0.145 30.272 30.300 -0.288 0.000 1.105 111 R HN 0.863 nan 8.270 nan 0.000 0.515 112 G N 1.563 110.234 108.800 -0.215 0.000 2.578 112 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.275 112 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.275 112 G C -0.302 174.359 174.900 -0.399 0.000 1.271 112 G CA -0.177 44.716 45.100 -0.344 0.000 0.941 112 G HN 0.361 nan 8.290 nan 0.000 0.564 113 F N 2.525 122.230 119.950 -0.410 0.000 2.487 113 F HA 0.516 5.043 4.527 0.000 0.000 0.364 113 F C 0.966 176.697 175.800 -0.114 0.000 1.126 113 F CA 0.261 58.132 58.000 -0.215 0.000 1.135 113 F CB 0.006 38.950 39.000 -0.094 0.000 1.127 113 F HN 0.784 nan 8.300 nan 0.000 0.559 114 A N 4.813 127.660 122.820 0.045 0.000 2.303 114 A HA 0.629 4.949 4.320 -0.000 0.000 0.317 114 A C 0.245 177.866 177.584 0.061 0.000 1.149 114 A CA -0.207 51.865 52.037 0.058 0.000 0.822 114 A CB 0.567 19.576 19.000 0.014 0.000 1.131 114 A HN 0.901 nan 8.150 nan 0.000 0.493 115 G N 0.014 108.834 108.800 0.034 0.000 2.406 115 G HA2 0.375 4.335 3.960 -0.000 0.000 0.251 115 G HA3 0.375 4.335 3.960 -0.000 0.000 0.251 115 G C 0.944 175.774 174.900 -0.117 0.000 1.271 115 G CA 0.261 45.352 45.100 -0.016 0.000 0.859 115 G HN 1.340 nan 8.290 nan 0.000 0.540 116 V N 3.882 123.698 119.914 -0.164 0.000 2.453 116 V HA -0.271 3.849 4.120 -0.000 0.000 0.252 116 V C 2.628 178.567 176.094 -0.258 0.000 1.068 116 V CA 2.890 65.004 62.300 -0.310 0.000 1.070 116 V CB -0.507 30.991 31.823 -0.543 0.000 0.664 116 V HN 0.830 nan 8.190 nan 0.000 0.461 117 M N 0.216 119.754 119.600 -0.103 0.000 2.089 117 M HA -0.252 4.228 4.480 -0.000 0.000 0.257 117 M C 2.172 178.486 176.300 0.023 0.000 1.071 117 M CA 2.821 58.141 55.300 0.034 0.000 1.096 117 M CB -0.468 32.155 32.600 0.038 0.000 1.330 117 M HN 0.386 nan 8.290 nan 0.000 0.403 118 K N -1.586 118.781 120.400 -0.055 0.000 2.244 118 K HA -0.021 4.299 4.320 -0.000 0.000 0.200 118 K C 2.280 178.697 176.600 -0.306 0.000 1.052 118 K CA 0.137 56.382 56.287 -0.071 0.000 0.980 118 K CB -0.143 32.360 32.500 0.005 0.000 0.838 118 K HN 0.161 nan 8.250 nan 0.000 0.481 119 R N -0.035 120.153 120.500 -0.520 0.000 2.096 119 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 119 R C 0.346 175.904 176.300 -1.237 0.000 1.127 119 R CA 1.578 56.951 56.100 -1.210 0.000 0.968 119 R CB -0.071 29.619 30.300 -1.017 0.000 0.861 119 R HN 0.347 nan 8.270 nan 0.000 0.440 120 W N -0.245 120.887 121.300 -0.281 0.000 2.467 120 W HA 0.302 4.962 4.660 -0.000 0.000 0.369 120 W C -0.175 176.434 176.519 0.149 0.000 0.938 120 W CA -0.671 56.643 57.345 -0.051 0.000 1.845 120 W CB -0.055 29.442 29.460 0.062 0.000 1.167 120 W HN 0.147 nan 8.180 nan 0.000 0.558 121 N N 0.190 119.009 118.700 0.200 0.000 2.721 121 N HA -0.258 4.482 4.740 -0.000 0.000 0.249 121 N C 0.257 175.954 175.510 0.313 0.000 1.072 121 N CA 0.336 53.505 53.050 0.198 0.000 0.710 121 N CB -1.221 37.351 38.487 0.141 0.000 0.993 121 N HN 0.008 nan 8.380 nan 0.000 0.547 122 F N 0.073 120.077 119.950 0.090 0.000 2.029 122 F HA 0.200 4.727 4.527 -0.000 0.000 0.247 122 F C 1.846 177.680 175.800 0.056 0.000 1.087 122 F CA 0.974 59.022 58.000 0.079 0.000 1.245 122 F CB -0.128 38.923 39.000 0.086 0.000 1.773 122 F HN 0.130 nan 8.300 nan 0.000 0.489 123 A N -1.161 121.803 122.820 0.239 0.000 2.736 123 A HA 0.483 4.803 4.320 -0.000 0.000 0.222 123 A C 1.087 178.759 177.584 0.146 0.000 1.267 123 A CA 0.649 52.764 52.037 0.130 0.000 1.026 123 A CB -0.727 18.298 19.000 0.042 0.000 1.281 123 A HN 1.276 nan 8.150 nan 0.000 0.577 124 G N 0.161 109.092 108.800 0.219 0.000 2.684 124 G HA2 0.145 4.105 3.960 -0.000 0.000 0.332 124 G HA3 0.145 4.105 3.960 -0.000 0.000 0.332 124 G C 0.858 175.844 174.900 0.144 0.000 1.306 124 G CA 0.627 45.848 45.100 0.202 0.000 1.002 124 G HN 2.018 nan 8.290 nan 0.000 0.545 125 G N -1.577 107.309 108.800 0.144 0.000 2.727 125 G HA2 0.709 4.669 3.960 -0.000 0.000 0.289 125 G HA3 0.709 4.669 3.960 -0.000 0.000 0.289 125 G C -3.178 171.818 174.900 0.159 0.000 1.418 125 G CA -0.139 45.033 45.100 0.121 0.000 0.818 125 G HN 0.677 nan 8.290 nan 0.000 0.486 126 P HA 0.122 nan 4.420 nan 0.000 0.261 126 P C -0.139 177.322 177.300 0.269 0.000 1.173 126 P CA 0.116 63.325 63.100 0.182 0.000 0.760 126 P CB 0.710 32.518 31.700 0.179 0.000 0.783 127 D N 0.267 120.778 120.400 0.185 0.000 2.378 127 D HA -0.053 4.587 4.640 -0.000 0.000 0.227 127 D C 1.311 177.722 176.300 0.185 0.000 1.012 127 D CA 1.007 55.066 54.000 0.098 0.000 0.905 127 D CB 0.310 41.118 40.800 0.014 0.000 0.895 127 D HN 0.316 nan 8.370 nan 0.000 0.532 128 S N -1.770 114.071 115.700 0.235 0.000 4.098 128 S HA -0.013 4.457 4.470 -0.000 0.000 0.193 128 S C 1.079 175.751 174.600 0.120 0.000 1.049 128 S CA -0.356 57.932 58.200 0.146 0.000 1.034 128 S CB -0.262 62.950 63.200 0.020 0.000 1.380 128 S HN 0.181 nan 8.310 nan 0.000 0.629 129 H N 2.121 121.246 119.070 0.092 0.000 2.602 129 H HA 0.346 4.902 4.556 0.000 0.000 0.285 129 H C 0.944 176.307 175.328 0.059 0.000 1.093 129 H CA 0.729 56.815 56.048 0.062 0.000 1.201 129 H CB -0.602 29.186 29.762 0.045 0.000 1.294 129 H HN 0.616 nan 8.280 nan 0.000 0.633 130 G N -1.982 106.915 108.800 0.161 0.000 2.369 130 G HA2 0.237 4.197 3.960 -0.000 0.000 0.307 130 G HA3 0.237 4.197 3.960 -0.000 0.000 0.307 130 G C 0.148 175.102 174.900 0.090 0.000 1.327 130 G CA -0.318 44.846 45.100 0.107 0.000 0.963 130 G HN 0.347 nan 8.290 nan 0.000 0.590 131 A N -1.448 121.398 122.820 0.043 0.000 3.275 131 A HA -0.306 4.014 4.320 -0.000 0.000 0.241 131 A C 1.756 179.304 177.584 -0.061 0.000 0.607 131 A CA 2.462 54.485 52.037 -0.022 0.000 1.181 131 A CB -2.322 16.645 19.000 -0.054 0.000 1.304 131 A HN 2.934 nan 8.150 nan 0.000 0.682 132 H N -0.334 118.615 119.070 -0.201 0.000 3.989 132 H HA -0.255 4.301 4.556 0.000 0.000 0.250 132 H C 1.135 176.156 175.328 -0.512 0.000 0.922 132 H CA 2.234 58.075 56.048 -0.345 0.000 1.214 132 H CB -0.275 29.508 29.762 0.034 0.000 1.249 132 H HN 0.788 nan 8.280 nan 0.000 0.319 133 K N 0.167 120.363 120.400 -0.340 0.000 2.397 133 K HA 0.088 4.408 4.320 -0.000 0.000 0.202 133 K C 0.674 177.005 176.600 -0.448 0.000 1.022 133 K CA 0.534 56.642 56.287 -0.298 0.000 1.141 133 K CB 0.408 32.815 32.500 -0.154 0.000 0.857 133 K HN 0.310 nan 8.250 nan 0.000 0.514 134 I N -3.409 116.847 120.570 -0.522 0.000 3.817 134 I HA 0.153 4.323 4.170 -0.000 0.000 0.325 134 I C 1.017 177.074 176.117 -0.100 0.000 1.550 134 I CA -0.394 60.657 61.300 -0.415 0.000 1.100 134 I CB -0.393 37.434 38.000 -0.287 0.000 1.216 134 I HN -0.080 nan 8.210 nan 0.000 0.481 135 H N 2.704 121.791 119.070 0.027 0.000 2.254 135 H HA 0.036 4.592 4.556 -0.000 0.000 0.294 135 H C 0.986 176.379 175.328 0.108 0.000 1.071 135 H CA 1.897 57.964 56.048 0.032 0.000 1.228 135 H CB -0.138 29.591 29.762 -0.054 0.000 1.358 135 H HN 0.411 nan 8.280 nan 0.000 0.495 136 R N 1.044 121.710 120.500 0.277 0.000 2.555 136 R HA 0.128 4.468 4.340 -0.000 0.000 0.272 136 R C 0.030 176.391 176.300 0.101 0.000 1.089 136 R CA -0.106 56.090 56.100 0.159 0.000 1.126 136 R CB 0.173 30.523 30.300 0.084 0.000 1.250 136 R HN 0.419 nan 8.270 nan 0.000 0.551 137 H N 0.619 119.731 119.070 0.070 0.000 2.505 137 H HA 0.112 4.668 4.556 -0.000 0.000 0.355 137 H C -1.488 173.912 175.328 0.121 0.000 1.179 137 H CA -1.893 54.193 56.048 0.064 0.000 1.343 137 H CB 1.759 31.540 29.762 0.031 0.000 1.501 137 H HN -0.107 nan 8.280 nan 0.000 0.569 138 P HA 0.067 nan 4.420 nan 0.000 0.230 138 P C 0.653 178.119 177.300 0.277 0.000 1.168 138 P CA 0.888 64.176 63.100 0.313 0.000 0.793 138 P CB 0.698 32.508 31.700 0.184 0.000 0.851 139 G N -0.103 108.813 108.800 0.193 0.000 2.642 139 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.231 139 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.231 139 G C 0.007 174.966 174.900 0.097 0.000 1.338 139 G CA -0.226 44.946 45.100 0.121 0.000 0.883 139 G HN 0.383 nan 8.290 nan 0.000 0.570 140 S N -0.780 114.956 115.700 0.059 0.000 2.549 140 S HA 0.278 4.748 4.470 -0.000 0.000 0.278 140 S C 1.629 176.257 174.600 0.046 0.000 1.344 140 S CA 1.119 59.343 58.200 0.039 0.000 1.025 140 S CB -0.149 63.063 63.200 0.020 0.000 0.851 140 S HN 1.798 nan 8.310 nan 0.000 0.530 141 I N 0.153 120.732 120.570 0.014 0.000 4.390 141 I HA 0.595 4.765 4.170 -0.000 0.000 0.334 141 I C 0.484 176.552 176.117 -0.080 0.000 1.379 141 I CA -0.404 60.891 61.300 -0.007 0.000 1.197 141 I CB 0.088 38.085 38.000 -0.004 0.000 1.396 141 I HN 0.663 nan 8.210 nan 0.000 0.511 142 G N 0.987 109.747 108.800 -0.068 0.000 2.578 142 G HA2 0.482 4.442 3.960 -0.000 0.000 0.302 142 G HA3 0.482 4.442 3.960 -0.000 0.000 0.302 142 G C -1.969 172.903 174.900 -0.046 0.000 1.243 142 G CA -0.656 44.378 45.100 -0.111 0.000 0.843 142 G HN 0.330 nan 8.290 nan 0.000 0.486 143 N N -1.233 117.441 118.700 -0.044 0.000 3.229 143 N HA 0.592 5.332 4.740 -0.000 0.000 0.315 143 N C 0.211 175.711 175.510 -0.017 0.000 1.520 143 N CA -1.058 51.984 53.050 -0.013 0.000 0.769 143 N CB 1.251 39.743 38.487 0.009 0.000 1.766 143 N HN 0.299 nan 8.380 nan 0.000 0.618 144 R N 1.029 121.525 120.500 -0.007 0.000 3.213 144 R HA 0.124 4.464 4.340 -0.000 0.000 0.188 144 R C 1.015 177.311 176.300 -0.008 0.000 0.931 144 R CA 0.139 56.234 56.100 -0.007 0.000 1.218 144 R CB -0.318 29.980 30.300 -0.003 0.000 0.742 144 R HN 0.560 nan 8.270 nan 0.000 0.484 145 K N 0.505 120.903 120.400 -0.005 0.000 2.293 145 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 145 K C 0.343 176.942 176.600 -0.001 0.000 1.045 145 K CA 1.604 57.888 56.287 -0.004 0.000 0.933 145 K CB -0.246 32.253 32.500 -0.002 0.000 0.736 145 K HN 0.606 nan 8.250 nan 0.000 0.463 146 T N -1.557 112.999 114.554 0.003 0.000 2.841 146 T HA 0.245 4.595 4.350 -0.000 0.000 0.285 146 T C -1.855 172.857 174.700 0.019 0.000 0.991 146 T CA -1.735 60.372 62.100 0.011 0.000 0.966 146 T CB 2.078 70.954 68.868 0.014 0.000 0.962 146 T HN -0.169 nan 8.240 nan 0.000 0.438 147 P HA 0.082 nan 4.420 nan 0.000 0.218 147 P C 1.251 178.552 177.300 0.003 0.000 1.149 147 P CA 1.457 64.575 63.100 0.031 0.000 0.817 147 P CB -0.352 31.385 31.700 0.063 0.000 0.785 148 G N 0.915 109.703 108.800 -0.019 0.000 2.132 148 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.234 148 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.234 148 G C 0.235 175.110 174.900 -0.042 0.000 0.989 148 G CA 0.367 45.451 45.100 -0.027 0.000 0.676 148 G HN 0.713 nan 8.290 nan 0.000 0.522 149 R N -2.550 117.906 120.500 -0.073 0.000 3.142 149 R HA 0.838 5.178 4.340 -0.000 0.000 0.260 149 R C -1.493 174.690 176.300 -0.194 0.000 1.129 149 R CA -0.693 55.353 56.100 -0.091 0.000 0.976 149 R CB 1.109 31.379 30.300 -0.050 0.000 1.396 149 R HN 0.461 nan 8.270 nan 0.000 0.434 150 V N 1.147 120.940 119.914 -0.201 0.000 2.733 150 V HA 0.362 4.482 4.120 -0.000 0.000 0.306 150 V C -1.337 174.619 176.094 -0.230 0.000 1.084 150 V CA -0.961 61.133 62.300 -0.344 0.000 0.905 150 V CB 1.712 33.412 31.823 -0.205 0.000 1.010 150 V HN 0.532 nan 8.190 nan 0.000 0.424 151 Y N 2.449 122.738 120.300 -0.019 0.000 2.712 151 Y HA 0.124 4.674 4.550 -0.000 0.000 0.333 151 Y C 1.185 177.069 175.900 -0.026 0.000 1.225 151 Y CA -0.571 57.514 58.100 -0.025 0.000 1.499 151 Y CB 0.056 38.495 38.460 -0.035 0.000 1.288 151 Y HN 0.450 nan 8.280 nan 0.000 0.575 152 K N 2.736 123.216 120.400 0.134 0.000 2.245 152 K HA 0.289 4.609 4.320 -0.000 0.000 0.281 152 K C 0.854 177.488 176.600 0.057 0.000 1.079 152 K CA 0.715 57.042 56.287 0.067 0.000 1.000 152 K CB -0.400 32.128 32.500 0.047 0.000 1.038 152 K HN 1.088 nan 8.250 nan 0.000 0.430 153 G N 2.623 111.445 108.800 0.038 0.000 3.246 153 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.218 153 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.218 153 G C -0.037 174.831 174.900 -0.053 0.000 0.978 153 G CA -0.744 44.354 45.100 -0.003 0.000 0.825 153 G HN 0.462 nan 8.290 nan 0.000 0.546 154 K N 2.417 122.813 120.400 -0.006 0.000 2.511 154 K HA 0.120 4.440 4.320 -0.000 0.000 0.277 154 K C 0.430 176.942 176.600 -0.148 0.000 1.025 154 K CA 0.463 56.727 56.287 -0.039 0.000 1.112 154 K CB 0.162 32.653 32.500 -0.015 0.000 0.859 154 K HN 0.229 nan 8.250 nan 0.000 0.485 155 K N 5.836 126.051 120.400 -0.310 0.000 2.363 155 K HA 0.078 4.398 4.320 -0.000 0.000 0.289 155 K C -0.220 176.232 176.600 -0.246 0.000 1.063 155 K CA 0.545 56.429 56.287 -0.672 0.000 0.967 155 K CB 0.308 32.125 32.500 -1.139 0.000 0.987 155 K HN 0.546 nan 8.250 nan 0.000 0.473 156 M N 1.302 120.913 119.600 0.019 0.000 2.531 156 M HA 0.333 4.813 4.480 -0.000 0.000 0.286 156 M C -0.552 175.815 176.300 0.111 0.000 1.232 156 M CA -1.067 54.252 55.300 0.031 0.000 0.877 156 M CB 2.089 34.698 32.600 0.015 0.000 1.726 156 M HN 0.527 nan 8.290 nan 0.000 0.463 157 A N 1.190 124.007 122.820 -0.004 0.000 2.546 157 A HA 0.592 4.912 4.320 -0.000 0.000 0.243 157 A C 0.431 177.891 177.584 -0.208 0.000 1.063 157 A CA 0.911 52.913 52.037 -0.058 0.000 0.757 157 A CB -0.500 18.527 19.000 0.045 0.000 0.991 157 A HN 1.007 nan 8.150 nan 0.000 0.503 158 G N 0.632 109.200 108.800 -0.385 0.000 2.561 158 G HA2 0.438 4.398 3.960 -0.000 0.000 0.310 158 G HA3 0.438 4.398 3.960 -0.000 0.000 0.310 158 G C -0.963 173.676 174.900 -0.434 0.000 1.292 158 G CA -0.833 43.904 45.100 -0.605 0.000 0.811 158 G HN 0.811 nan 8.290 nan 0.000 0.482 159 H N -0.183 118.649 119.070 -0.397 0.000 3.004 159 H HA 0.154 4.710 4.556 0.000 0.000 0.316 159 H C -1.210 174.077 175.328 -0.068 0.000 1.014 159 H CA 1.116 57.055 56.048 -0.181 0.000 1.454 159 H CB 0.625 30.318 29.762 -0.116 0.000 1.472 159 H HN 0.437 nan 8.280 nan 0.000 0.571 160 Y N 2.687 122.881 120.300 -0.177 0.000 2.354 160 Y HA 0.391 4.941 4.550 -0.000 0.000 0.330 160 Y C 0.106 175.918 175.900 -0.147 0.000 1.011 160 Y CA 0.163 58.142 58.100 -0.203 0.000 1.099 160 Y CB 1.080 39.373 38.460 -0.279 0.000 1.179 160 Y HN 0.991 nan 8.280 nan 0.000 0.442 161 G N 2.851 111.478 108.800 -0.289 0.000 2.610 161 G HA2 0.249 4.209 3.960 -0.000 0.000 0.304 161 G HA3 0.249 4.209 3.960 -0.000 0.000 0.304 161 G C 0.337 175.150 174.900 -0.144 0.000 1.309 161 G CA -0.085 44.799 45.100 -0.361 0.000 0.906 161 G HN 2.053 nan 8.290 nan 0.000 0.521 162 A N -1.344 121.402 122.820 -0.124 0.000 2.910 162 A HA -0.069 4.251 4.320 -0.000 0.000 0.267 162 A C 0.886 178.455 177.584 -0.026 0.000 1.310 162 A CA 3.402 55.406 52.037 -0.055 0.000 0.934 162 A CB -2.188 16.798 19.000 -0.023 0.000 1.057 162 A HN 2.310 nan 8.150 nan 0.000 0.742 163 E N -0.738 119.442 120.200 -0.033 0.000 2.330 163 E HA 0.580 4.930 4.350 -0.000 0.000 0.256 163 E C 0.324 176.921 176.600 -0.006 0.000 1.146 163 E CA -0.920 55.476 56.400 -0.007 0.000 0.945 163 E CB 0.625 30.329 29.700 0.007 0.000 1.182 163 E HN 0.504 nan 8.360 nan 0.000 0.480 164 R N 0.597 121.101 120.500 0.006 0.000 2.340 164 R HA 0.313 4.653 4.340 -0.000 0.000 0.300 164 R C -1.426 174.880 176.300 0.010 0.000 1.069 164 R CA -0.361 55.744 56.100 0.009 0.000 0.984 164 R CB 0.752 31.061 30.300 0.015 0.000 1.003 164 R HN 0.406 nan 8.270 nan 0.000 0.459 165 V N 4.012 123.931 119.914 0.007 0.000 2.569 165 V HA 0.275 4.395 4.120 -0.000 0.000 0.301 165 V C -0.684 175.415 176.094 0.008 0.000 1.044 165 V CA -0.650 61.654 62.300 0.007 0.000 0.874 165 V CB 2.386 34.208 31.823 -0.002 0.000 1.002 165 V HN 0.891 nan 8.190 nan 0.000 0.424 166 T N 4.350 118.910 114.554 0.010 0.000 2.794 166 T HA 0.566 4.916 4.350 -0.000 0.000 0.280 166 T C -0.572 174.129 174.700 0.003 0.000 0.987 166 T CA -0.327 61.777 62.100 0.007 0.000 0.993 166 T CB 1.814 70.688 68.868 0.010 0.000 0.939 166 T HN 0.387 nan 8.240 nan 0.000 0.449 167 V N 5.258 125.169 119.914 -0.005 0.000 2.513 167 V HA 0.554 4.674 4.120 -0.000 0.000 0.299 167 V C -0.506 175.577 176.094 -0.018 0.000 1.035 167 V CA -0.951 61.343 62.300 -0.010 0.000 0.889 167 V CB 1.551 33.366 31.823 -0.013 0.000 0.988 167 V HN 0.797 nan 8.190 nan 0.000 0.440 168 M N 4.382 123.971 119.600 -0.017 0.000 2.409 168 M HA 0.352 4.832 4.480 -0.000 0.000 0.329 168 M C 0.745 177.025 176.300 -0.034 0.000 1.180 168 M CA -0.066 55.220 55.300 -0.023 0.000 1.053 168 M CB 0.373 32.965 32.600 -0.014 0.000 1.586 168 M HN 0.873 nan 8.290 nan 0.000 0.461 169 N N 1.129 119.803 118.700 -0.043 0.000 2.705 169 N HA -0.173 4.567 4.740 -0.000 0.000 0.255 169 N C -1.379 174.095 175.510 -0.059 0.000 1.008 169 N CA -0.167 52.853 53.050 -0.051 0.000 0.742 169 N CB -0.440 38.026 38.487 -0.036 0.000 0.906 169 N HN 0.477 nan 8.380 nan 0.000 0.541 170 L N 1.215 122.392 121.223 -0.077 0.000 2.371 170 L HA 0.174 4.514 4.340 -0.000 0.000 0.272 170 L C 0.844 177.653 176.870 -0.101 0.000 1.124 170 L CA -0.347 54.444 54.840 -0.082 0.000 0.816 170 L CB 0.912 42.919 42.059 -0.087 0.000 1.129 170 L HN 0.321 nan 8.230 nan 0.000 0.448 171 E N 2.316 122.465 120.200 -0.084 0.000 2.259 171 E HA 0.285 4.635 4.350 -0.000 0.000 0.281 171 E C -1.086 175.455 176.600 -0.099 0.000 1.027 171 E CA -0.843 55.504 56.400 -0.087 0.000 0.838 171 E CB 1.532 31.197 29.700 -0.060 0.000 1.066 171 E HN 0.241 nan 8.360 nan 0.000 0.401 172 V N 5.639 125.480 119.914 -0.121 0.000 2.381 172 V HA -0.035 4.085 4.120 -0.000 0.000 0.257 172 V C 1.073 177.132 176.094 -0.057 0.000 1.057 172 V CA -0.217 62.015 62.300 -0.113 0.000 1.013 172 V CB 0.422 32.155 31.823 -0.149 0.000 1.069 172 V HN 0.764 nan 8.190 nan 0.000 0.484 173 V N 2.940 122.827 119.914 -0.044 0.000 2.239 173 V HA -0.015 4.105 4.120 -0.000 0.000 0.242 173 V C 0.885 176.974 176.094 -0.008 0.000 1.038 173 V CA 1.606 63.892 62.300 -0.024 0.000 1.002 173 V CB -0.082 31.727 31.823 -0.024 0.000 0.641 173 V HN 0.882 nan 8.190 nan 0.000 0.449 174 D N -1.582 118.817 120.400 -0.002 0.000 2.423 174 D HA 0.517 5.157 4.640 -0.000 0.000 0.235 174 D C -1.344 174.969 176.300 0.022 0.000 1.011 174 D CA -0.247 53.760 54.000 0.012 0.000 0.963 174 D CB 2.483 43.292 40.800 0.015 0.000 1.349 174 D HN 0.018 nan 8.370 nan 0.000 0.508 175 V N 2.724 122.657 119.914 0.032 0.000 2.577 175 V HA 0.442 4.562 4.120 -0.000 0.000 0.294 175 V C -1.479 174.637 176.094 0.037 0.000 1.052 175 V CA -0.614 61.713 62.300 0.044 0.000 0.891 175 V CB 1.132 32.995 31.823 0.068 0.000 1.017 175 V HN 0.386 nan 8.190 nan 0.000 0.436 176 I N 10.600 131.191 120.570 0.034 0.000 2.313 176 I HA 0.442 4.612 4.170 -0.000 0.000 0.286 176 I C -1.167 174.967 176.117 0.029 0.000 1.091 176 I CA -2.014 59.304 61.300 0.029 0.000 1.216 176 I CB 1.561 39.578 38.000 0.027 0.000 1.434 176 I HN 0.472 nan 8.210 nan 0.000 0.487 177 P HA -0.181 nan 4.420 nan 0.000 0.219 177 P C 1.130 178.442 177.300 0.020 0.000 1.146 177 P CA 1.251 64.364 63.100 0.021 0.000 0.808 177 P CB 0.508 32.218 31.700 0.017 0.000 0.779 178 E N 0.524 120.736 120.200 0.020 0.000 2.086 178 E HA -0.190 4.160 4.350 -0.000 0.000 0.200 178 E C 1.434 178.047 176.600 0.021 0.000 1.012 178 E CA 1.420 57.831 56.400 0.019 0.000 0.812 178 E CB -0.425 29.286 29.700 0.018 0.000 0.743 178 E HN 0.490 nan 8.360 nan 0.000 0.453 179 E N -0.789 119.426 120.200 0.026 0.000 2.810 179 E HA 0.156 4.506 4.350 -0.000 0.000 0.214 179 E C -0.723 175.900 176.600 0.038 0.000 0.980 179 E CA -0.240 56.178 56.400 0.030 0.000 1.159 179 E CB 0.445 30.162 29.700 0.028 0.000 1.047 179 E HN 0.140 nan 8.360 nan 0.000 0.484 180 N N 1.541 120.263 118.700 0.037 0.000 2.725 180 N HA -0.127 4.613 4.740 -0.000 0.000 0.256 180 N C -1.221 174.317 175.510 0.047 0.000 1.087 180 N CA 0.605 53.680 53.050 0.041 0.000 0.690 180 N CB -0.611 37.907 38.487 0.052 0.000 0.891 180 N HN 0.147 nan 8.380 nan 0.000 0.553 181 L N 1.193 122.442 121.223 0.043 0.000 2.356 181 L HA 0.519 4.859 4.340 -0.000 0.000 0.277 181 L C 0.210 177.107 176.870 0.045 0.000 0.996 181 L CA -0.683 54.183 54.840 0.043 0.000 0.822 181 L CB 1.558 43.638 42.059 0.036 0.000 1.256 181 L HN 0.119 nan 8.230 nan 0.000 0.413 182 L N 3.982 125.232 121.223 0.046 0.000 2.295 182 L HA 0.523 4.863 4.340 -0.000 0.000 0.285 182 L C -0.658 176.221 176.870 0.015 0.000 1.035 182 L CA -0.372 54.493 54.840 0.043 0.000 0.806 182 L CB 1.499 43.591 42.059 0.055 0.000 1.214 182 L HN 0.344 nan 8.230 nan 0.000 0.426 183 L N 6.141 127.365 121.223 0.003 0.000 2.295 183 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 183 L C -0.235 176.614 176.870 -0.034 0.000 1.018 183 L CA -0.192 54.641 54.840 -0.011 0.000 0.841 183 L CB 1.405 43.463 42.059 -0.002 0.000 1.218 183 L HN 0.445 nan 8.230 nan 0.000 0.424 184 V N 0.326 120.214 119.914 -0.042 0.000 3.177 184 V HA 0.572 4.692 4.120 -0.000 0.000 0.319 184 V C 0.679 176.743 176.094 -0.050 0.000 1.125 184 V CA -1.168 61.096 62.300 -0.060 0.000 1.029 184 V CB 1.454 33.231 31.823 -0.077 0.000 1.119 184 V HN 0.418 nan 8.190 nan 0.000 0.452 185 K N 1.259 121.626 120.400 -0.055 0.000 3.358 185 K HA 0.229 4.549 4.320 -0.000 0.000 0.297 185 K C 1.347 177.921 176.600 -0.043 0.000 1.064 185 K CA 0.892 57.149 56.287 -0.049 0.000 1.144 185 K CB -0.588 31.883 32.500 -0.049 0.000 1.289 185 K HN 1.271 nan 8.250 nan 0.000 0.372 186 G N 1.511 110.287 108.800 -0.039 0.000 4.236 186 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.222 186 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.222 186 G C 0.463 175.346 174.900 -0.028 0.000 1.354 186 G CA 0.180 45.260 45.100 -0.033 0.000 0.966 186 G HN 0.600 nan 8.290 nan 0.000 0.624 187 A N 0.647 123.449 122.820 -0.029 0.000 2.770 187 A HA 0.566 4.886 4.320 -0.000 0.000 0.292 187 A C 0.197 177.766 177.584 -0.024 0.000 1.604 187 A CA 1.073 53.096 52.037 -0.024 0.000 1.271 187 A CB -0.076 18.911 19.000 -0.022 0.000 1.075 187 A HN 1.892 nan 8.150 nan 0.000 0.573 188 V N 5.259 125.160 119.914 -0.021 0.000 2.686 188 V HA 0.582 4.702 4.120 -0.000 0.000 0.306 188 V C -2.376 173.709 176.094 -0.015 0.000 1.065 188 V CA -1.984 60.305 62.300 -0.018 0.000 0.894 188 V CB 2.305 34.117 31.823 -0.017 0.000 1.004 188 V HN 0.717 nan 8.190 nan 0.000 0.424 189 P HA 0.347 nan 4.420 nan 0.000 0.273 189 P C 0.331 177.622 177.300 -0.015 0.000 1.258 189 P CA 1.310 64.400 63.100 -0.018 0.000 0.802 189 P CB 0.196 31.888 31.700 -0.015 0.000 1.040 190 G N -0.591 108.196 108.800 -0.022 0.000 2.819 190 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.682 190 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.682 190 G C -2.917 171.972 174.900 -0.018 0.000 1.481 190 G CA -0.464 44.626 45.100 -0.017 0.000 0.904 190 G HN 0.678 nan 8.290 nan 0.000 0.563 191 P HA 0.312 nan 4.420 nan 0.000 0.285 191 P C 0.059 177.356 177.300 -0.004 0.000 1.285 191 P CA -0.918 62.173 63.100 -0.015 0.000 0.854 191 P CB 0.910 32.598 31.700 -0.019 0.000 1.180 192 N N -0.790 117.908 118.700 -0.003 0.000 2.374 192 N HA 0.182 4.922 4.740 -0.000 0.000 0.241 192 N C 1.176 176.689 175.510 0.006 0.000 1.262 192 N CA 0.938 53.990 53.050 0.003 0.000 0.880 192 N CB -0.296 38.192 38.487 0.002 0.000 1.105 192 N HN 0.794 nan 8.380 nan 0.000 0.438 193 G N 0.135 108.942 108.800 0.013 0.000 2.168 193 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.263 193 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.263 193 G C 0.407 175.315 174.900 0.014 0.000 0.977 193 G CA 0.188 45.295 45.100 0.011 0.000 0.659 193 G HN 0.843 nan 8.290 nan 0.000 0.533 194 G N -0.816 107.997 108.800 0.021 0.000 2.425 194 G HA2 0.653 4.613 3.960 -0.000 0.000 0.302 194 G HA3 0.653 4.613 3.960 -0.000 0.000 0.302 194 G C 0.179 175.110 174.900 0.053 0.000 1.159 194 G CA -0.218 44.897 45.100 0.025 0.000 0.865 194 G HN 1.020 nan 8.290 nan 0.000 0.515 195 L N 1.299 122.558 121.223 0.060 0.000 2.436 195 L HA 0.748 5.088 4.340 -0.000 0.000 0.265 195 L C -0.383 176.545 176.870 0.097 0.000 1.168 195 L CA -0.560 54.345 54.840 0.108 0.000 0.815 195 L CB 1.476 43.599 42.059 0.106 0.000 1.109 195 L HN 0.480 nan 8.230 nan 0.000 0.462 196 V N 6.441 126.428 119.914 0.122 0.000 2.851 196 V HA 0.348 4.468 4.120 -0.000 0.000 0.290 196 V C -0.869 175.268 176.094 0.073 0.000 1.330 196 V CA -0.576 61.772 62.300 0.079 0.000 0.944 196 V CB 1.770 33.628 31.823 0.059 0.000 1.090 196 V HN 0.830 nan 8.190 nan 0.000 0.436 197 I N 5.587 126.193 120.570 0.060 0.000 2.566 197 I HA 0.928 5.098 4.170 -0.000 0.000 0.303 197 I C -1.265 174.880 176.117 0.048 0.000 0.983 197 I CA -0.511 60.821 61.300 0.053 0.000 1.235 197 I CB 2.068 40.106 38.000 0.064 0.000 1.386 197 I HN 0.470 nan 8.210 nan 0.000 0.494 198 V N 5.810 125.766 119.914 0.070 0.000 2.760 198 V HA 0.671 4.791 4.120 -0.000 0.000 0.309 198 V C -0.321 175.880 176.094 0.178 0.000 1.077 198 V CA -0.588 61.759 62.300 0.077 0.000 0.910 198 V CB 2.009 33.878 31.823 0.076 0.000 1.008 198 V HN 1.034 nan 8.190 nan 0.000 0.424 199 R N 1.835 122.403 120.500 0.113 0.000 2.766 199 R HA 0.627 4.967 4.340 -0.000 0.000 0.270 199 R C -0.763 175.581 176.300 0.073 0.000 1.035 199 R CA -1.016 55.199 56.100 0.192 0.000 0.911 199 R CB 1.769 32.119 30.300 0.084 0.000 1.243 199 R HN 0.558 nan 8.270 nan 0.000 0.460 200 E N 0.859 121.126 120.200 0.111 0.000 2.418 200 E HA 0.075 4.425 4.350 -0.000 0.000 0.261 200 E C -0.434 176.157 176.600 -0.015 0.000 1.070 200 E CA 0.293 56.716 56.400 0.039 0.000 0.931 200 E CB 0.850 30.572 29.700 0.037 0.000 0.954 200 E HN 0.451 nan 8.360 nan 0.000 0.439 201 T N 2.788 117.322 114.554 -0.035 0.000 2.833 201 T HA 0.281 4.631 4.350 -0.000 0.000 0.292 201 T C -0.231 174.459 174.700 -0.017 0.000 1.031 201 T CA -0.639 61.441 62.100 -0.034 0.000 0.937 201 T CB 0.366 69.207 68.868 -0.046 0.000 1.256 201 T HN 0.265 nan 8.240 nan 0.000 0.551 202 K N 0.499 120.890 120.400 -0.015 0.000 3.163 202 K HA 0.279 4.599 4.320 -0.000 0.000 0.186 202 K C 0.610 177.205 176.600 -0.009 0.000 1.111 202 K CA -0.335 55.948 56.287 -0.008 0.000 0.918 202 K CB 0.734 33.233 32.500 -0.002 0.000 1.059 202 K HN 0.361 nan 8.250 nan 0.000 0.558 203 K N 0.554 120.947 120.400 -0.012 0.000 2.211 203 K HA 0.091 4.411 4.320 -0.000 0.000 0.203 203 K C 0.191 176.788 176.600 -0.006 0.000 1.050 203 K CA 1.169 57.450 56.287 -0.011 0.000 0.945 203 K CB 0.315 32.807 32.500 -0.014 0.000 0.732 203 K HN 0.278 nan 8.250 nan 0.000 0.451 204 A N 0.000 122.817 122.820 -0.004 0.000 2.254 204 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 204 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 204 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486