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 2pyh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDYNVKDFGA LGDGVSDDRA SIQAAIDAAY AAGGGTVYLP AGEYRVSAAG DATA SEQUENCE EPGDGCLMLK DGVYLAGAGM GETVIKLIDG SDQKITGMVR SAYGEETSNF DATA SEQUENCE GMRDLTLDGN RDNTSGKVDG WFNGYIPGGD GADRDVTIER VEVREMSGYG DATA SEQUENCE FDPHEQTINL TIRDSVAHDN GLDGFVADYL VDSVFENNVA YANDRHGFNV DATA SEQUENCE VTSTHDFVMT NNVAYGNGSS GLVVQRGLED LALPSNILID GGAYYDNARE DATA SEQUENCE GVLLKMTSDI TLQNADIHGN GSSGVRVYGA QDVQILDNQI HDNAQAAAVP DATA SEQUENCE EVLLQSFDDT AGASGTYYTT LNTRIEGNTI SGSANSTYGI QERNDGTDYS DATA SEQUENCE SLIDNDIAGV QQPIQLYGPH STVSGEP 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 0.000 176.402 176.300 0.170 0.000 1.140 1 M CA 0.000 55.364 55.300 0.106 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 D N 0.008 120.414 120.400 0.011 0.000 2.253 2 D HA 0.647 5.287 4.640 0.000 0.000 0.249 2 D C -1.442 174.814 176.300 -0.073 0.000 1.049 2 D CA 0.424 54.486 54.000 0.104 0.000 0.929 2 D CB 0.600 41.435 40.800 0.058 0.000 1.176 2 D HN 0.469 nan 8.370 nan 0.000 0.437 3 Y N 0.082 120.480 120.300 0.163 0.000 2.524 3 Y HA 0.265 4.815 4.550 0.000 0.000 0.347 3 Y C 0.239 176.293 175.900 0.256 0.000 1.005 3 Y CA -1.133 57.107 58.100 0.233 0.000 1.025 3 Y CB 1.440 40.062 38.460 0.270 0.000 1.275 3 Y HN 0.156 nan 8.280 nan 0.000 0.460 4 N N 1.695 120.645 118.700 0.418 0.000 2.426 4 N HA 0.164 4.904 4.740 0.000 0.000 0.257 4 N C 0.890 176.646 175.510 0.410 0.000 1.002 4 N CA -0.138 53.133 53.050 0.368 0.000 0.942 4 N CB 1.754 40.401 38.487 0.267 0.000 1.112 4 N HN 0.649 nan 8.380 nan 0.000 0.499 5 V N 3.211 123.307 119.914 0.303 0.000 2.380 5 V HA -0.228 3.892 4.120 0.000 0.000 0.251 5 V C 1.814 178.108 176.094 0.334 0.000 1.063 5 V CA 1.473 63.935 62.300 0.271 0.000 1.055 5 V CB -0.639 31.215 31.823 0.051 0.000 0.657 5 V HN 0.576 nan 8.190 nan 0.000 0.455 6 K N 0.095 120.662 120.400 0.278 0.000 2.360 6 K HA -0.152 4.168 4.320 0.000 0.000 0.201 6 K C 1.746 178.454 176.600 0.180 0.000 1.046 6 K CA 1.359 57.782 56.287 0.228 0.000 0.945 6 K CB -0.354 32.264 32.500 0.197 0.000 0.750 6 K HN 0.539 nan 8.250 nan 0.000 0.464 7 D N -0.184 120.337 120.400 0.201 0.000 2.317 7 D HA -0.056 4.584 4.640 0.000 0.000 0.211 7 D C 0.528 176.733 176.300 -0.159 0.000 0.966 7 D CA 0.875 54.884 54.000 0.016 0.000 0.876 7 D CB 0.173 40.959 40.800 -0.025 0.000 0.927 7 D HN 0.141 nan 8.370 nan 0.000 0.519 8 F N -0.802 119.208 119.950 0.100 0.000 2.647 8 F HA 0.311 4.838 4.527 0.000 0.000 0.300 8 F C 1.798 177.638 175.800 0.067 0.000 1.106 8 F CA -0.008 58.040 58.000 0.079 0.000 1.313 8 F CB 0.937 39.980 39.000 0.071 0.000 1.007 8 F HN -0.046 nan 8.300 nan 0.000 0.536 9 G N 0.137 109.044 108.800 0.178 0.000 2.254 9 G HA2 -0.184 3.776 3.960 0.000 0.000 0.225 9 G HA3 -0.184 3.776 3.960 0.000 0.000 0.225 9 G C 0.572 175.559 174.900 0.145 0.000 1.003 9 G CA -0.341 44.839 45.100 0.133 0.000 0.622 9 G HN 0.599 nan 8.290 nan 0.000 0.507 10 A N 0.535 123.473 122.820 0.197 0.000 2.561 10 A HA 0.576 4.896 4.320 0.000 0.000 0.251 10 A C 1.490 179.198 177.584 0.206 0.000 1.062 10 A CA 1.000 53.175 52.037 0.229 0.000 0.761 10 A CB 0.037 19.212 19.000 0.292 0.000 0.986 10 A HN 0.838 nan 8.150 nan 0.000 0.510 11 L N 3.116 124.415 121.223 0.126 0.000 2.221 11 L HA 0.244 4.584 4.340 0.000 0.000 0.202 11 L C 1.763 178.561 176.870 -0.121 0.000 1.074 11 L CA 0.646 55.502 54.840 0.028 0.000 0.795 11 L CB -0.557 41.503 42.059 0.001 0.000 0.960 11 L HN 1.066 nan 8.230 nan 0.000 0.458 12 G N 2.054 110.674 108.800 -0.300 0.000 2.350 12 G HA2 -0.272 3.688 3.960 0.000 0.000 0.298 12 G HA3 -0.272 3.688 3.960 0.000 0.000 0.298 12 G C -0.053 174.557 174.900 -0.483 0.000 1.037 12 G CA 0.722 45.258 45.100 -0.940 0.000 1.074 12 G HN 0.658 nan 8.290 nan 0.000 0.511 13 D N -1.689 118.559 120.400 -0.253 0.000 2.431 13 D HA 0.410 5.050 4.640 0.000 0.000 0.213 13 D C 1.726 177.958 176.300 -0.113 0.000 1.130 13 D CA 0.372 54.283 54.000 -0.149 0.000 0.834 13 D CB -0.018 40.731 40.800 -0.086 0.000 0.985 13 D HN 1.429 nan 8.370 nan 0.000 0.504 14 G N -0.660 108.063 108.800 -0.128 0.000 2.162 14 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 14 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 14 G C 0.717 175.590 174.900 -0.046 0.000 0.976 14 G CA 0.550 45.605 45.100 -0.075 0.000 0.655 14 G HN 0.400 nan 8.290 nan 0.000 0.533 15 V N -0.600 119.288 119.914 -0.044 0.000 3.415 15 V HA 0.250 4.370 4.120 0.000 0.000 0.204 15 V C 1.593 177.678 176.094 -0.016 0.000 1.365 15 V CA 1.104 63.389 62.300 -0.025 0.000 1.310 15 V CB 0.203 32.012 31.823 -0.023 0.000 1.231 15 V HN 0.329 nan 8.190 nan 0.000 0.538 16 S N 2.443 118.133 115.700 -0.017 0.000 2.537 16 S HA 0.056 4.526 4.470 0.000 0.000 0.286 16 S C -0.037 174.572 174.600 0.016 0.000 1.299 16 S CA 0.186 58.386 58.200 -0.000 0.000 1.067 16 S CB 0.260 63.462 63.200 0.003 0.000 0.864 16 S HN 0.515 nan 8.310 nan 0.000 0.494 17 D N 1.989 122.401 120.400 0.020 0.000 2.357 17 D HA -0.013 4.627 4.640 0.000 0.000 0.265 17 D C 0.060 176.389 176.300 0.048 0.000 1.334 17 D CA -0.085 53.931 54.000 0.028 0.000 0.984 17 D CB 0.142 40.951 40.800 0.015 0.000 1.077 17 D HN 0.412 nan 8.370 nan 0.000 0.514 18 D N 3.271 123.719 120.400 0.080 0.000 2.328 18 D HA -0.055 4.585 4.640 0.000 0.000 0.226 18 D C 1.706 178.054 176.300 0.079 0.000 1.066 18 D CA -0.066 54.004 54.000 0.117 0.000 0.861 18 D CB 0.383 41.330 40.800 0.244 0.000 0.912 18 D HN 0.530 nan 8.370 nan 0.000 0.521 19 R N 1.494 122.020 120.500 0.044 0.000 2.080 19 R HA -0.176 4.164 4.340 0.000 0.000 0.236 19 R C 2.107 178.408 176.300 0.002 0.000 1.137 19 R CA 1.737 57.843 56.100 0.011 0.000 0.943 19 R CB -0.129 30.168 30.300 -0.004 0.000 0.846 19 R HN 0.051 nan 8.270 nan 0.000 0.431 20 A N 0.187 123.015 122.820 0.014 0.000 1.940 20 A HA -0.157 4.163 4.320 0.000 0.000 0.219 20 A C 2.212 179.813 177.584 0.028 0.000 1.176 20 A CA 2.021 54.066 52.037 0.014 0.000 0.631 20 A CB -0.516 18.498 19.000 0.024 0.000 0.814 20 A HN 0.509 nan 8.150 nan 0.000 0.446 21 S N -0.011 115.723 115.700 0.056 0.000 2.338 21 S HA -0.085 4.385 4.470 0.000 0.000 0.218 21 S C 1.831 176.445 174.600 0.023 0.000 1.032 21 S CA 1.377 59.635 58.200 0.098 0.000 0.999 21 S CB -0.558 62.727 63.200 0.142 0.000 0.905 21 S HN 0.548 nan 8.310 nan 0.000 0.439 22 I N 1.621 122.186 120.570 -0.008 0.000 2.194 22 I HA -0.273 3.897 4.170 0.000 0.000 0.246 22 I C 2.783 178.809 176.117 -0.151 0.000 1.093 22 I CA 1.487 62.733 61.300 -0.089 0.000 1.355 22 I CB -0.435 37.511 38.000 -0.090 0.000 1.046 22 I HN 0.286 nan 8.210 nan 0.000 0.413 23 Q N 1.162 120.895 119.800 -0.112 0.000 2.170 23 Q HA -0.127 4.213 4.340 0.000 0.000 0.203 23 Q C 2.095 177.989 176.000 -0.176 0.000 0.976 23 Q CA 1.895 57.621 55.803 -0.129 0.000 0.858 23 Q CB -0.219 28.468 28.738 -0.086 0.000 0.907 23 Q HN 0.517 nan 8.270 nan 0.000 0.433 24 A N -0.199 122.516 122.820 -0.175 0.000 1.968 24 A HA 0.085 4.405 4.320 0.000 0.000 0.217 24 A C 2.190 179.381 177.584 -0.655 0.000 1.169 24 A CA 1.401 53.316 52.037 -0.204 0.000 0.638 24 A CB -0.839 18.190 19.000 0.048 0.000 0.812 24 A HN 0.478 nan 8.150 nan 0.000 0.446 25 A N 0.346 122.599 122.820 -0.945 0.000 1.855 25 A HA -0.037 4.283 4.320 0.000 0.000 0.215 25 A C 2.073 179.231 177.584 -0.710 0.000 1.191 25 A CA 1.375 52.616 52.037 -1.327 0.000 0.613 25 A CB -0.641 17.889 19.000 -0.784 0.000 0.829 25 A HN 0.455 nan 8.150 nan 0.000 0.442 26 I N 0.094 120.420 120.570 -0.407 0.000 2.151 26 I HA -0.313 3.857 4.170 0.000 0.000 0.243 26 I C 1.971 177.959 176.117 -0.215 0.000 1.080 26 I CA 1.798 62.949 61.300 -0.248 0.000 1.339 26 I CB -0.612 37.281 38.000 -0.178 0.000 1.039 26 I HN 0.259 nan 8.210 nan 0.000 0.409 27 D N 0.883 121.157 120.400 -0.210 0.000 2.123 27 D HA -0.148 4.492 4.640 0.000 0.000 0.196 27 D C 2.229 178.477 176.300 -0.086 0.000 0.992 27 D CA 1.617 55.568 54.000 -0.082 0.000 0.833 27 D CB -0.180 40.582 40.800 -0.063 0.000 0.954 27 D HN 0.376 nan 8.370 nan 0.000 0.455 28 A N 0.964 123.624 122.820 -0.267 0.000 1.858 28 A HA -0.033 4.287 4.320 0.000 0.000 0.216 28 A C 2.335 179.696 177.584 -0.371 0.000 1.190 28 A CA 2.378 54.255 52.037 -0.267 0.000 0.617 28 A CB -1.002 17.817 19.000 -0.302 0.000 0.827 28 A HN 0.223 nan 8.150 nan 0.000 0.443 29 A N -1.278 121.147 122.820 -0.658 0.000 1.917 29 A HA -0.221 4.099 4.320 0.000 0.000 0.219 29 A C 2.163 179.745 177.584 -0.002 0.000 1.182 29 A CA 2.058 53.894 52.037 -0.335 0.000 0.633 29 A CB -0.955 17.917 19.000 -0.214 0.000 0.819 29 A HN 0.821 nan 8.150 nan 0.000 0.448 30 Y N 0.694 120.916 120.300 -0.130 0.000 2.128 30 Y HA -0.130 4.420 4.550 0.000 0.000 0.284 30 Y C 2.680 178.565 175.900 -0.025 0.000 1.154 30 Y CA 1.227 59.290 58.100 -0.061 0.000 1.149 30 Y CB -0.943 37.466 38.460 -0.085 0.000 0.976 30 Y HN 0.313 nan 8.280 nan 0.000 0.505 31 A N 0.771 123.494 122.820 -0.161 0.000 1.908 31 A HA -0.112 4.208 4.320 0.000 0.000 0.218 31 A C 2.369 179.889 177.584 -0.106 0.000 1.181 31 A CA 1.987 53.897 52.037 -0.212 0.000 0.627 31 A CB -1.564 17.389 19.000 -0.078 0.000 0.818 31 A HN 0.638 nan 8.150 nan 0.000 0.445 32 A N -1.762 121.063 122.820 0.007 0.000 2.259 32 A HA 0.335 4.655 4.320 0.000 0.000 0.212 32 A C 1.872 179.487 177.584 0.051 0.000 1.178 32 A CA 1.432 53.519 52.037 0.084 0.000 0.734 32 A CB -1.183 17.956 19.000 0.232 0.000 0.774 32 A HN 2.030 nan 8.150 nan 0.000 0.481 33 G N -3.250 105.545 108.800 -0.008 0.000 2.141 33 G HA2 0.303 4.263 3.960 0.000 0.000 0.242 33 G HA3 0.303 4.263 3.960 0.000 0.000 0.242 33 G C 1.075 176.027 174.900 0.087 0.000 0.982 33 G CA 0.410 45.515 45.100 0.009 0.000 0.662 33 G HN 2.461 nan 8.290 nan 0.000 0.527 34 G N -2.305 106.573 108.800 0.131 0.000 2.347 34 G HA2 0.665 4.625 3.960 0.000 0.000 0.477 34 G HA3 0.665 4.625 3.960 0.000 0.000 0.477 34 G C 0.448 175.480 174.900 0.219 0.000 1.349 34 G CA 1.161 46.377 45.100 0.193 0.000 1.000 34 G HN 2.549 nan 8.290 nan 0.000 0.605 35 G N -2.003 106.954 108.800 0.262 0.000 2.359 35 G HA2 0.592 4.552 3.960 0.000 0.000 0.314 35 G HA3 0.592 4.552 3.960 0.000 0.000 0.314 35 G C -0.709 174.370 174.900 0.299 0.000 1.364 35 G CA 0.417 45.678 45.100 0.269 0.000 0.978 35 G HN 1.556 nan 8.290 nan 0.000 0.615 36 T N 0.278 114.991 114.554 0.265 0.000 2.794 36 T HA 0.563 4.913 4.350 0.000 0.000 0.280 36 T C 0.073 174.940 174.700 0.278 0.000 0.987 36 T CA -0.404 61.851 62.100 0.259 0.000 0.993 36 T CB 1.764 70.740 68.868 0.179 0.000 0.939 36 T HN 0.759 nan 8.240 nan 0.000 0.449 37 V N 4.442 124.492 119.914 0.226 0.000 2.348 37 V HA 0.262 4.382 4.120 0.000 0.000 0.270 37 V C -0.632 175.572 176.094 0.184 0.000 1.037 37 V CA -0.852 61.559 62.300 0.185 0.000 0.872 37 V CB 0.089 31.936 31.823 0.039 0.000 1.002 37 V HN 0.820 nan 8.190 nan 0.000 0.464 38 Y N 6.317 126.681 120.300 0.107 0.000 2.313 38 Y HA 0.640 5.190 4.550 0.000 0.000 0.332 38 Y C -0.557 175.368 175.900 0.041 0.000 1.071 38 Y CA -0.629 57.516 58.100 0.074 0.000 1.169 38 Y CB 1.223 39.736 38.460 0.088 0.000 1.192 38 Y HN 0.518 nan 8.280 nan 0.000 0.487 39 L N 9.370 130.174 121.223 -0.698 0.000 2.316 39 L HA 0.497 4.837 4.340 0.000 0.000 0.280 39 L C -2.350 174.157 176.870 -0.605 0.000 1.006 39 L CA -1.905 52.601 54.840 -0.557 0.000 0.836 39 L CB 1.254 42.912 42.059 -0.668 0.000 1.221 39 L HN 0.582 nan 8.230 nan 0.000 0.418 40 P HA 0.061 nan 4.420 nan 0.000 0.270 40 P C -0.299 177.080 177.300 0.133 0.000 1.227 40 P CA -0.291 62.846 63.100 0.062 0.000 0.788 40 P CB 0.532 32.378 31.700 0.243 0.000 0.926 41 A N 1.206 124.099 122.820 0.123 0.000 2.555 41 A HA 0.466 4.787 4.320 0.000 0.000 0.233 41 A C 0.822 178.463 177.584 0.094 0.000 1.060 41 A CA 1.304 53.407 52.037 0.110 0.000 0.759 41 A CB -1.218 17.837 19.000 0.090 0.000 0.995 41 A HN 0.795 nan 8.150 nan 0.000 0.506 42 G N 0.117 108.955 108.800 0.065 0.000 2.361 42 G HA2 0.330 4.290 3.960 0.000 0.000 0.331 42 G HA3 0.330 4.290 3.960 0.000 0.000 0.331 42 G C -1.063 173.787 174.900 -0.084 0.000 1.324 42 G CA -0.256 44.802 45.100 -0.071 0.000 0.984 42 G HN 0.947 nan 8.290 nan 0.000 0.586 43 E N -0.131 119.947 120.200 -0.203 0.000 2.129 43 E HA 0.570 4.920 4.350 0.000 0.000 0.268 43 E C -1.229 175.234 176.600 -0.228 0.000 0.900 43 E CA -0.671 55.667 56.400 -0.103 0.000 0.755 43 E CB 0.832 30.498 29.700 -0.056 0.000 1.117 43 E HN 0.389 nan 8.360 nan 0.000 0.410 44 Y N 3.461 123.756 120.300 -0.008 0.000 2.385 44 Y HA 0.320 4.870 4.550 0.000 0.000 0.341 44 Y C 0.428 176.321 175.900 -0.011 0.000 0.965 44 Y CA -0.925 57.171 58.100 -0.007 0.000 1.180 44 Y CB 0.715 39.170 38.460 -0.009 0.000 1.139 44 Y HN 0.233 nan 8.280 nan 0.000 0.502 45 R N 2.730 123.279 120.500 0.082 0.000 2.390 45 R HA 0.568 4.908 4.340 0.000 0.000 0.291 45 R C -0.600 175.731 176.300 0.053 0.000 1.070 45 R CA -0.550 55.578 56.100 0.047 0.000 1.014 45 R CB 1.210 31.518 30.300 0.013 0.000 1.007 45 R HN 0.581 nan 8.270 nan 0.000 0.466 46 V N -1.333 118.599 119.914 0.030 0.000 2.925 46 V HA 0.702 4.822 4.120 0.000 0.000 0.311 46 V C -0.051 176.040 176.094 -0.005 0.000 1.104 46 V CA -0.971 61.338 62.300 0.015 0.000 0.954 46 V CB 2.089 33.917 31.823 0.009 0.000 1.022 46 V HN 0.836 nan 8.190 nan 0.000 0.427 47 S N 2.772 118.465 115.700 -0.012 0.000 2.681 47 S HA 0.917 5.387 4.470 0.000 0.000 0.299 47 S C 0.398 174.978 174.600 -0.034 0.000 1.113 47 S CA -0.236 57.950 58.200 -0.022 0.000 1.013 47 S CB 1.584 64.773 63.200 -0.019 0.000 1.076 47 S HN 2.302 nan 8.310 nan 0.000 0.534 48 A N 0.419 123.214 122.820 -0.042 0.000 2.547 48 A HA 0.513 4.834 4.320 0.000 0.000 0.233 48 A C 1.079 178.632 177.584 -0.052 0.000 1.067 48 A CA 0.095 52.099 52.037 -0.054 0.000 0.763 48 A CB -0.635 18.330 19.000 -0.059 0.000 1.007 48 A HN 1.747 nan 8.150 nan 0.000 0.506 49 A N 0.748 123.530 122.820 -0.063 0.000 2.423 49 A HA 0.559 4.879 4.320 0.000 0.000 0.246 49 A C 1.210 178.757 177.584 -0.062 0.000 1.278 49 A CA 1.171 53.172 52.037 -0.060 0.000 0.903 49 A CB -0.837 18.122 19.000 -0.069 0.000 0.997 49 A HN 2.588 nan 8.150 nan 0.000 0.510 50 G N -0.775 107.987 108.800 -0.064 0.000 1.894 50 G HA2 0.011 3.971 3.960 0.000 0.000 0.076 50 G HA3 0.011 3.971 3.960 0.000 0.000 0.076 50 G C -0.837 174.018 174.900 -0.075 0.000 0.954 50 G CA -0.346 44.715 45.100 -0.064 0.000 1.214 50 G HN 0.171 nan 8.290 nan 0.000 0.409 51 E N 1.488 121.635 120.200 -0.088 0.000 2.292 51 E HA 0.458 4.808 4.350 0.000 0.000 0.258 51 E C -1.544 174.981 176.600 -0.126 0.000 1.115 51 E CA -1.559 54.779 56.400 -0.102 0.000 0.929 51 E CB 1.086 30.721 29.700 -0.108 0.000 1.161 51 E HN 0.031 nan 8.360 nan 0.000 0.453 52 P HA -0.135 nan 4.420 nan 0.000 0.216 52 P C 1.038 178.203 177.300 -0.226 0.000 1.153 52 P CA 1.778 64.772 63.100 -0.176 0.000 0.858 52 P CB 0.137 31.729 31.700 -0.180 0.000 0.789 53 G N -1.192 107.467 108.800 -0.235 0.000 2.776 53 G HA2 -0.131 3.829 3.960 0.000 0.000 0.209 53 G HA3 -0.131 3.829 3.960 0.000 0.000 0.209 53 G C 0.795 175.581 174.900 -0.190 0.000 1.145 53 G CA 0.314 45.256 45.100 -0.263 0.000 0.791 53 G HN 0.222 nan 8.290 nan 0.000 0.530 54 D N 0.333 120.637 120.400 -0.160 0.000 2.379 54 D HA 0.175 4.815 4.640 0.000 0.000 0.208 54 D C 1.948 178.171 176.300 -0.129 0.000 1.065 54 D CA 0.708 54.631 54.000 -0.128 0.000 0.848 54 D CB 0.701 41.437 40.800 -0.106 0.000 0.949 54 D HN 0.305 nan 8.370 nan 0.000 0.509 55 G N 0.832 109.543 108.800 -0.148 0.000 2.582 55 G HA2 -0.382 3.578 3.960 0.000 0.000 0.300 55 G HA3 -0.382 3.578 3.960 0.000 0.000 0.300 55 G C 1.072 175.910 174.900 -0.104 0.000 1.300 55 G CA 0.553 45.572 45.100 -0.134 0.000 0.959 55 G HN 0.372 nan 8.290 nan 0.000 0.548 56 C N -1.281 117.963 119.300 -0.092 0.000 2.463 56 C HA 0.540 5.000 4.460 0.000 0.000 0.322 56 C C 1.040 175.985 174.990 -0.075 0.000 1.556 56 C CA 0.359 59.334 59.018 -0.072 0.000 2.225 56 C CB -0.972 26.735 27.740 -0.056 0.000 1.995 56 C HN 0.510 nan 8.230 nan 0.000 0.678 57 L N 1.618 122.792 121.223 -0.080 0.000 2.313 57 L HA 0.547 4.887 4.340 0.000 0.000 0.283 57 L C -0.592 176.207 176.870 -0.120 0.000 1.013 57 L CA -0.093 54.695 54.840 -0.088 0.000 0.816 57 L CB 1.351 43.370 42.059 -0.066 0.000 1.236 57 L HN 0.254 nan 8.230 nan 0.000 0.419 58 M N 4.603 124.120 119.600 -0.138 0.000 2.101 58 M HA 0.447 4.927 4.480 0.000 0.000 0.340 58 M C -0.999 175.171 176.300 -0.217 0.000 1.057 58 M CA 0.005 55.195 55.300 -0.184 0.000 0.984 58 M CB 0.821 33.316 32.600 -0.176 0.000 1.560 58 M HN 0.399 nan 8.290 nan 0.000 0.435 59 L N 4.265 125.332 121.223 -0.260 0.000 2.421 59 L HA 0.545 4.885 4.340 0.000 0.000 0.263 59 L C -0.119 176.477 176.870 -0.456 0.000 1.122 59 L CA -0.614 54.057 54.840 -0.281 0.000 0.804 59 L CB 1.107 43.059 42.059 -0.178 0.000 1.150 59 L HN 0.622 nan 8.230 nan 0.000 0.457 60 K N -0.193 119.936 120.400 -0.452 0.000 2.439 60 K HA 0.332 4.652 4.320 0.000 0.000 0.260 60 K C -1.474 174.908 176.600 -0.362 0.000 1.032 60 K CA -0.903 55.023 56.287 -0.603 0.000 0.882 60 K CB 0.858 32.698 32.500 -1.099 0.000 1.420 60 K HN 0.311 nan 8.250 nan 0.000 0.455 61 D N 0.717 120.973 120.400 -0.240 0.000 2.581 61 D HA 0.225 4.865 4.640 0.000 0.000 0.238 61 D C 0.944 177.355 176.300 0.186 0.000 1.145 61 D CA 2.265 56.299 54.000 0.056 0.000 0.866 61 D CB 0.106 41.018 40.800 0.188 0.000 1.151 61 D HN 0.702 nan 8.370 nan 0.000 0.500 62 G N 1.215 110.125 108.800 0.184 0.000 2.162 62 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 62 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 62 G C 0.218 175.284 174.900 0.278 0.000 0.976 62 G CA 0.200 45.450 45.100 0.250 0.000 0.655 62 G HN 0.520 nan 8.290 nan 0.000 0.533 63 V N 0.395 120.399 119.914 0.150 0.000 2.435 63 V HA 0.762 4.882 4.120 0.000 0.000 0.290 63 V C -0.173 175.976 176.094 0.093 0.000 1.030 63 V CA -0.912 61.488 62.300 0.166 0.000 0.881 63 V CB 1.224 33.083 31.823 0.059 0.000 0.983 63 V HN 0.228 nan 8.190 nan 0.000 0.445 64 Y N 3.341 123.737 120.300 0.161 0.000 2.536 64 Y HA 0.687 5.237 4.550 0.000 0.000 0.347 64 Y C -0.108 175.865 175.900 0.123 0.000 1.000 64 Y CA -1.012 57.183 58.100 0.160 0.000 1.051 64 Y CB 1.807 40.343 38.460 0.127 0.000 1.259 64 Y HN 0.390 nan 8.280 nan 0.000 0.468 65 L N 2.194 123.577 121.223 0.268 0.000 2.325 65 L HA 0.919 5.259 4.340 0.000 0.000 0.278 65 L C -0.511 176.446 176.870 0.146 0.000 1.023 65 L CA -1.077 53.856 54.840 0.155 0.000 0.811 65 L CB 1.695 43.816 42.059 0.103 0.000 1.249 65 L HN 0.767 nan 8.230 nan 0.000 0.431 66 A N 1.601 124.477 122.820 0.094 0.000 2.408 66 A HA 0.786 5.106 4.320 0.000 0.000 0.295 66 A C -0.333 177.202 177.584 -0.083 0.000 1.040 66 A CA -0.232 51.864 52.037 0.099 0.000 0.707 66 A CB 1.652 20.794 19.000 0.237 0.000 1.235 66 A HN 0.777 nan 8.150 nan 0.000 0.418 67 G N -0.253 108.500 108.800 -0.080 0.000 2.887 67 G HA2 0.600 4.560 3.960 0.000 0.000 0.277 67 G HA3 0.600 4.560 3.960 0.000 0.000 0.277 67 G C 0.693 175.554 174.900 -0.065 0.000 1.346 67 G CA 0.101 45.078 45.100 -0.205 0.000 1.058 67 G HN 1.556 nan 8.290 nan 0.000 0.535 68 A N -1.429 121.373 122.820 -0.031 0.000 2.259 68 A HA 0.584 4.904 4.320 0.000 0.000 0.208 68 A C 1.177 178.821 177.584 0.099 0.000 1.201 68 A CA 1.161 53.263 52.037 0.108 0.000 0.824 68 A CB -1.001 18.066 19.000 0.112 0.000 0.838 68 A HN 2.423 nan 8.150 nan 0.000 0.485 69 G N -1.505 107.341 108.800 0.076 0.000 2.539 69 G HA2 0.027 3.987 3.960 0.000 0.000 0.686 69 G HA3 0.027 3.987 3.960 0.000 0.000 0.686 69 G C -0.375 174.566 174.900 0.068 0.000 1.258 69 G CA -0.601 44.543 45.100 0.075 0.000 0.846 69 G HN 0.292 nan 8.290 nan 0.000 0.647 70 M N 1.216 120.860 119.600 0.074 0.000 2.248 70 M HA 0.310 4.790 4.480 0.000 0.000 0.343 70 M C 1.779 178.126 176.300 0.078 0.000 1.243 70 M CA 2.469 57.817 55.300 0.079 0.000 1.025 70 M CB 0.245 32.902 32.600 0.095 0.000 1.759 70 M HN 2.452 nan 8.290 nan 0.000 0.452 71 G N 1.209 110.054 108.800 0.076 0.000 2.284 71 G HA2 -0.251 3.709 3.960 0.000 0.000 0.261 71 G HA3 -0.251 3.709 3.960 0.000 0.000 0.261 71 G C 0.855 175.793 174.900 0.064 0.000 0.997 71 G CA 0.450 45.593 45.100 0.072 0.000 0.621 71 G HN 0.704 nan 8.290 nan 0.000 0.534 72 E N -0.004 120.235 120.200 0.065 0.000 2.132 72 E HA 0.101 4.451 4.350 0.000 0.000 0.193 72 E C 0.761 177.406 176.600 0.075 0.000 0.951 72 E CA 1.120 57.559 56.400 0.066 0.000 0.843 72 E CB -0.037 29.705 29.700 0.070 0.000 0.807 72 E HN 0.396 nan 8.360 nan 0.000 0.467 73 T N 2.294 116.892 114.554 0.074 0.000 2.756 73 T HA 0.451 4.801 4.350 0.000 0.000 0.290 73 T C -0.320 174.439 174.700 0.098 0.000 0.985 73 T CA -0.312 61.849 62.100 0.103 0.000 0.955 73 T CB 1.736 70.619 68.868 0.024 0.000 0.930 73 T HN -0.246 nan 8.240 nan 0.000 0.451 74 V N 5.257 125.258 119.914 0.145 0.000 2.540 74 V HA 0.518 4.638 4.120 0.000 0.000 0.302 74 V C -0.318 175.868 176.094 0.153 0.000 1.035 74 V CA -0.874 61.489 62.300 0.105 0.000 0.873 74 V CB 1.873 33.736 31.823 0.067 0.000 0.992 74 V HN 0.808 nan 8.190 nan 0.000 0.428 75 I N 4.686 125.308 120.570 0.087 0.000 2.354 75 I HA 0.496 4.666 4.170 0.000 0.000 0.286 75 I C -0.167 175.973 176.117 0.038 0.000 1.007 75 I CA -0.373 60.978 61.300 0.084 0.000 1.167 75 I CB 1.325 39.343 38.000 0.029 0.000 1.320 75 I HN 0.538 nan 8.210 nan 0.000 0.458 76 K N 6.034 126.459 120.400 0.042 0.000 2.324 76 K HA 0.475 4.795 4.320 0.000 0.000 0.253 76 K C -0.972 175.629 176.600 0.001 0.000 0.932 76 K CA -0.884 55.407 56.287 0.008 0.000 0.799 76 K CB 2.055 34.558 32.500 0.005 0.000 1.154 76 K HN 0.348 nan 8.250 nan 0.000 0.425 77 L N 5.281 126.494 121.223 -0.017 0.000 2.485 77 L HA 0.103 4.443 4.340 0.000 0.000 0.275 77 L C 0.031 176.891 176.870 -0.017 0.000 1.207 77 L CA -0.058 54.769 54.840 -0.022 0.000 0.855 77 L CB 0.357 42.395 42.059 -0.036 0.000 1.114 77 L HN 0.531 nan 8.230 nan 0.000 0.485 78 I N 1.445 122.006 120.570 -0.015 0.000 2.648 78 I HA 0.121 4.291 4.170 0.000 0.000 0.284 78 I C -0.275 175.831 176.117 -0.018 0.000 1.153 78 I CA -0.394 60.898 61.300 -0.014 0.000 1.426 78 I CB -0.167 37.826 38.000 -0.012 0.000 1.381 78 I HN 0.508 nan 8.210 nan 0.000 0.571 79 D N 5.833 126.223 120.400 -0.016 0.000 2.520 79 D HA 0.309 4.949 4.640 0.000 0.000 0.243 79 D C 1.271 177.560 176.300 -0.018 0.000 1.160 79 D CA 1.418 55.408 54.000 -0.018 0.000 0.877 79 D CB 0.867 41.658 40.800 -0.015 0.000 1.150 79 D HN 1.006 nan 8.370 nan 0.000 0.494 80 G N 1.818 110.605 108.800 -0.021 0.000 2.284 80 G HA2 -0.247 3.713 3.960 0.000 0.000 0.201 80 G HA3 -0.247 3.713 3.960 0.000 0.000 0.201 80 G C 0.603 175.488 174.900 -0.026 0.000 0.998 80 G CA 0.192 45.279 45.100 -0.022 0.000 0.651 80 G HN 0.691 nan 8.290 nan 0.000 0.489 81 S N 1.880 117.563 115.700 -0.028 0.000 2.558 81 S HA 0.406 4.876 4.470 0.000 0.000 0.287 81 S C -0.026 174.552 174.600 -0.037 0.000 1.321 81 S CA 1.221 59.401 58.200 -0.033 0.000 1.048 81 S CB 0.354 63.532 63.200 -0.037 0.000 0.844 81 S HN 0.973 nan 8.310 nan 0.000 0.512 82 D N 2.693 123.069 120.400 -0.040 0.000 2.826 82 D HA 0.200 4.840 4.640 0.000 0.000 0.239 82 D C -0.885 175.387 176.300 -0.047 0.000 1.329 82 D CA -0.527 53.447 54.000 -0.042 0.000 0.854 82 D CB -0.411 40.367 40.800 -0.036 0.000 1.494 82 D HN 0.739 nan 8.370 nan 0.000 0.540 83 Q N -0.494 119.273 119.800 -0.055 0.000 2.545 83 Q HA 0.260 4.600 4.340 0.000 0.000 0.273 83 Q C -1.522 174.434 176.000 -0.073 0.000 0.975 83 Q CA -1.124 54.642 55.803 -0.062 0.000 0.876 83 Q CB 1.902 30.602 28.738 -0.063 0.000 1.472 83 Q HN 0.054 nan 8.270 nan 0.000 0.389 84 K N 2.816 123.167 120.400 -0.082 0.000 2.419 84 K HA 0.177 4.497 4.320 0.000 0.000 0.282 84 K C -0.938 175.595 176.600 -0.113 0.000 1.056 84 K CA 0.197 56.427 56.287 -0.096 0.000 1.035 84 K CB 0.215 32.653 32.500 -0.103 0.000 0.921 84 K HN 0.591 nan 8.250 nan 0.000 0.472 85 I N 5.017 125.520 120.570 -0.112 0.000 2.428 85 I HA 0.068 4.238 4.170 0.000 0.000 0.279 85 I C -0.122 175.904 176.117 -0.152 0.000 1.040 85 I CA -0.619 60.606 61.300 -0.125 0.000 1.171 85 I CB 1.672 39.614 38.000 -0.098 0.000 1.312 85 I HN 0.530 nan 8.210 nan 0.000 0.470 86 T N 4.889 119.304 114.554 -0.231 0.000 4.219 86 T HA 0.361 4.711 4.350 0.000 0.000 0.263 86 T C 0.633 175.136 174.700 -0.328 0.000 1.217 86 T CA -0.176 61.713 62.100 -0.352 0.000 1.145 86 T CB -0.349 68.160 68.868 -0.598 0.000 1.298 86 T HN 0.987 nan 8.240 nan 0.000 0.999 87 G N 2.240 110.958 108.800 -0.138 0.000 3.224 87 G HA2 -0.147 3.813 3.960 0.000 0.000 0.684 87 G HA3 -0.147 3.813 3.960 0.000 0.000 0.684 87 G C 0.540 175.385 174.900 -0.091 0.000 1.180 87 G CA -0.729 44.334 45.100 -0.062 0.000 1.099 87 G HN 0.495 nan 8.290 nan 0.000 0.476 88 M N 0.000 119.563 119.600 -0.063 0.000 2.213 88 M HA -0.016 4.464 4.480 0.000 0.000 0.263 88 M C 0.885 177.149 176.300 -0.060 0.000 1.062 88 M CA 1.573 56.837 55.300 -0.060 0.000 1.105 88 M CB 0.110 32.683 32.600 -0.045 0.000 1.385 88 M HN 0.312 nan 8.290 nan 0.000 0.417 89 V N 1.126 121.005 119.914 -0.059 0.000 2.525 89 V HA 0.469 4.589 4.120 0.000 0.000 0.299 89 V C -0.358 175.543 176.094 -0.322 0.000 1.034 89 V CA -0.793 61.459 62.300 -0.078 0.000 0.863 89 V CB 1.788 33.687 31.823 0.125 0.000 0.999 89 V HN 0.418 nan 8.190 nan 0.000 0.423 90 R N 2.409 122.692 120.500 -0.362 0.000 2.762 90 R HA 0.788 5.128 4.340 0.000 0.000 0.271 90 R C -1.050 175.014 176.300 -0.394 0.000 1.038 90 R CA -0.672 55.133 56.100 -0.491 0.000 0.906 90 R CB 1.753 31.932 30.300 -0.202 0.000 1.259 90 R HN 0.523 nan 8.270 nan 0.000 0.457 91 S N -0.248 115.250 115.700 -0.338 0.000 2.593 91 S HA 0.699 5.169 4.470 0.000 0.000 0.297 91 S C -0.326 174.173 174.600 -0.168 0.000 1.112 91 S CA -0.252 57.741 58.200 -0.345 0.000 1.043 91 S CB 1.399 64.406 63.200 -0.322 0.000 1.054 91 S HN 0.789 nan 8.310 nan 0.000 0.516 92 A N 2.960 125.664 122.820 -0.193 0.000 2.477 92 A HA 0.347 4.667 4.320 0.000 0.000 0.246 92 A C -0.422 177.156 177.584 -0.010 0.000 1.078 92 A CA -0.214 51.767 52.037 -0.093 0.000 0.770 92 A CB -0.341 18.581 19.000 -0.131 0.000 1.011 92 A HN 0.925 nan 8.150 nan 0.000 0.494 93 Y N 2.061 122.313 120.300 -0.079 0.000 2.511 93 Y HA 0.359 4.909 4.550 0.000 0.000 0.332 93 Y C 1.351 177.163 175.900 -0.146 0.000 1.177 93 Y CA 0.858 58.905 58.100 -0.088 0.000 1.422 93 Y CB 0.452 38.852 38.460 -0.100 0.000 1.271 93 Y HN 1.495 nan 8.280 nan 0.000 0.550 94 G N 4.048 112.235 108.800 -1.023 0.000 2.203 94 G HA2 -0.322 3.638 3.960 0.000 0.000 0.263 94 G HA3 -0.322 3.638 3.960 0.000 0.000 0.263 94 G C -0.087 174.663 174.900 -0.250 0.000 1.012 94 G CA 0.459 44.967 45.100 -0.986 0.000 0.749 94 G HN 0.805 nan 8.290 nan 0.000 0.512 95 E N 0.318 120.500 120.200 -0.031 0.000 2.255 95 E HA 0.303 4.653 4.350 0.000 0.000 0.256 95 E C -0.236 176.435 176.600 0.118 0.000 0.887 95 E CA -0.596 55.841 56.400 0.062 0.000 0.782 95 E CB 0.662 30.332 29.700 -0.050 0.000 1.214 95 E HN 0.424 nan 8.360 nan 0.000 0.417 96 E N 3.195 123.457 120.200 0.103 0.000 2.059 96 E HA 0.070 4.420 4.350 0.000 0.000 0.262 96 E C -0.593 176.004 176.600 -0.006 0.000 1.230 96 E CA 0.321 56.715 56.400 -0.010 0.000 0.951 96 E CB 0.546 30.150 29.700 -0.160 0.000 1.038 96 E HN 0.355 nan 8.360 nan 0.000 0.425 97 T N 1.771 116.322 114.554 -0.005 0.000 2.889 97 T HA 0.343 4.693 4.350 0.000 0.000 0.291 97 T C 0.047 174.856 174.700 0.182 0.000 0.995 97 T CA -0.567 61.498 62.100 -0.059 0.000 1.092 97 T CB 1.267 69.880 68.868 -0.425 0.000 0.954 97 T HN 0.158 nan 8.240 nan 0.000 0.506 98 S N 1.656 117.482 115.700 0.210 0.000 2.588 98 S HA 0.541 5.011 4.470 0.000 0.000 0.275 98 S C -0.385 174.411 174.600 0.326 0.000 1.130 98 S CA -1.151 57.216 58.200 0.279 0.000 0.855 98 S CB 1.264 64.550 63.200 0.143 0.000 1.116 98 S HN 0.782 nan 8.310 nan 0.000 0.472 99 N N 0.745 119.583 118.700 0.230 0.000 2.648 99 N HA -0.150 4.590 4.740 0.000 0.000 0.265 99 N C -0.926 174.577 175.510 -0.012 0.000 1.100 99 N CA 1.301 54.459 53.050 0.180 0.000 0.715 99 N CB -1.328 37.306 38.487 0.245 0.000 0.881 99 N HN 0.620 nan 8.380 nan 0.000 0.548 100 F N -2.471 117.193 119.950 -0.477 0.000 2.715 100 F HA 0.949 5.476 4.527 0.000 0.000 0.318 100 F C 0.633 176.026 175.800 -0.677 0.000 1.141 100 F CA -0.110 57.377 58.000 -0.855 0.000 0.950 100 F CB 1.081 39.900 39.000 -0.301 0.000 1.374 100 F HN 0.193 nan 8.300 nan 0.000 0.477 101 G N 0.418 108.993 108.800 -0.376 0.000 2.352 101 G HA2 0.487 4.447 3.960 0.000 0.000 0.283 101 G HA3 0.487 4.447 3.960 0.000 0.000 0.283 101 G C -1.986 172.990 174.900 0.127 0.000 1.308 101 G CA -0.567 44.454 45.100 -0.132 0.000 0.892 101 G HN 1.193 nan 8.290 nan 0.000 0.504 102 M N -1.168 118.479 119.600 0.078 0.000 2.683 102 M HA 0.907 5.387 4.480 0.000 0.000 0.274 102 M C -0.660 175.696 176.300 0.094 0.000 1.272 102 M CA -1.144 54.238 55.300 0.138 0.000 0.833 102 M CB 2.725 35.404 32.600 0.131 0.000 1.708 102 M HN 1.075 nan 8.290 nan 0.000 0.463 103 R N -1.061 119.498 120.500 0.099 0.000 2.663 103 R HA 0.461 4.801 4.340 0.000 0.000 0.267 103 R C -1.779 174.564 176.300 0.071 0.000 1.038 103 R CA -0.713 55.432 56.100 0.075 0.000 0.886 103 R CB 1.176 31.521 30.300 0.075 0.000 1.249 103 R HN 0.827 nan 8.270 nan 0.000 0.463 104 D N 1.849 122.290 120.400 0.067 0.000 2.904 104 D HA -0.165 4.475 4.640 0.000 0.000 0.231 104 D C -0.619 175.712 176.300 0.052 0.000 1.185 104 D CA 1.857 55.897 54.000 0.067 0.000 0.783 104 D CB -1.002 39.846 40.800 0.080 0.000 0.961 104 D HN 0.487 nan 8.370 nan 0.000 0.409 105 L N -3.228 118.026 121.223 0.053 0.000 2.869 105 L HA 0.709 5.049 4.340 0.000 0.000 0.265 105 L C -0.806 176.089 176.870 0.042 0.000 1.011 105 L CA -0.689 54.173 54.840 0.037 0.000 0.913 105 L CB 1.754 43.819 42.059 0.010 0.000 1.490 105 L HN -0.167 nan 8.230 nan 0.000 0.410 106 T N 1.752 116.325 114.554 0.031 0.000 2.841 106 T HA 0.776 5.126 4.350 0.000 0.000 0.283 106 T C -0.676 174.014 174.700 -0.016 0.000 1.000 106 T CA -0.345 61.761 62.100 0.010 0.000 0.977 106 T CB 1.361 70.245 68.868 0.027 0.000 0.979 106 T HN 0.609 nan 8.240 nan 0.000 0.446 107 L N 2.927 124.108 121.223 -0.070 0.000 2.296 107 L HA 0.545 4.885 4.340 0.000 0.000 0.286 107 L C -0.210 176.594 176.870 -0.111 0.000 1.023 107 L CA -0.778 54.014 54.840 -0.080 0.000 0.812 107 L CB 1.319 43.312 42.059 -0.110 0.000 1.223 107 L HN 0.554 nan 8.230 nan 0.000 0.421 108 D N 2.050 122.404 120.400 -0.075 0.000 2.481 108 D HA 0.232 4.873 4.640 0.000 0.000 0.246 108 D C 0.758 177.011 176.300 -0.077 0.000 1.109 108 D CA -0.384 53.566 54.000 -0.084 0.000 0.845 108 D CB 2.428 43.200 40.800 -0.046 0.000 1.160 108 D HN 0.665 nan 8.370 nan 0.000 0.534 109 G N 3.138 111.878 108.800 -0.100 0.000 2.534 109 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 109 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 109 G C 0.952 175.812 174.900 -0.067 0.000 1.128 109 G CA 0.144 45.192 45.100 -0.086 0.000 0.784 109 G HN 0.699 nan 8.290 nan 0.000 0.542 110 N N 0.129 118.792 118.700 -0.062 0.000 2.688 110 N HA -0.223 4.517 4.740 0.000 0.000 0.258 110 N C 1.545 177.027 175.510 -0.047 0.000 1.016 110 N CA 1.005 54.028 53.050 -0.045 0.000 0.747 110 N CB -0.935 37.532 38.487 -0.034 0.000 0.895 110 N HN 0.687 nan 8.380 nan 0.000 0.543 111 R N -1.221 119.246 120.500 -0.055 0.000 2.189 111 R HA 0.015 4.355 4.340 0.000 0.000 0.218 111 R C 0.765 177.040 176.300 -0.042 0.000 1.074 111 R CA 1.200 57.267 56.100 -0.054 0.000 0.991 111 R CB -0.017 30.243 30.300 -0.067 0.000 0.883 111 R HN 0.183 nan 8.270 nan 0.000 0.457 112 D N 1.135 121.515 120.400 -0.034 0.000 2.264 112 D HA -0.071 4.569 4.640 0.000 0.000 0.208 112 D C 0.404 176.690 176.300 -0.023 0.000 0.966 112 D CA 0.869 54.854 54.000 -0.025 0.000 0.864 112 D CB -0.037 40.753 40.800 -0.016 0.000 0.933 112 D HN 0.344 nan 8.370 nan 0.000 0.499 113 N N 0.217 118.902 118.700 -0.025 0.000 2.338 113 N HA 0.044 4.784 4.740 0.000 0.000 0.251 113 N C 0.015 175.509 175.510 -0.027 0.000 1.199 113 N CA 0.116 53.152 53.050 -0.023 0.000 0.879 113 N CB 1.433 39.908 38.487 -0.019 0.000 1.159 113 N HN 0.188 nan 8.380 nan 0.000 0.514 114 T N -3.253 111.282 114.554 -0.032 0.000 2.778 114 T HA 0.654 5.004 4.350 0.000 0.000 0.293 114 T C -0.553 174.124 174.700 -0.039 0.000 1.144 114 T CA -0.576 61.502 62.100 -0.036 0.000 1.010 114 T CB 2.195 71.038 68.868 -0.041 0.000 1.325 114 T HN -0.173 nan 8.240 nan 0.000 0.515 115 S N -1.099 114.576 115.700 -0.042 0.000 2.564 115 S HA 0.926 5.396 4.470 0.000 0.000 0.274 115 S C -0.060 174.510 174.600 -0.051 0.000 1.124 115 S CA 0.049 58.223 58.200 -0.044 0.000 0.869 115 S CB 1.319 64.496 63.200 -0.038 0.000 1.105 115 S HN 1.977 nan 8.310 nan 0.000 0.472 116 G N 1.602 110.369 108.800 -0.054 0.000 2.629 116 G HA2 -0.072 3.888 3.960 0.000 0.000 0.686 116 G HA3 -0.072 3.888 3.960 0.000 0.000 0.686 116 G C -0.993 173.865 174.900 -0.070 0.000 1.232 116 G CA -0.942 44.121 45.100 -0.061 0.000 0.803 116 G HN 0.710 nan 8.290 nan 0.000 0.638 117 K N 0.708 121.063 120.400 -0.075 0.000 2.262 117 K HA 0.492 4.812 4.320 0.000 0.000 0.288 117 K C 0.221 176.772 176.600 -0.082 0.000 1.090 117 K CA -0.529 55.708 56.287 -0.083 0.000 0.918 117 K CB 0.338 32.788 32.500 -0.083 0.000 1.139 117 K HN 0.461 nan 8.250 nan 0.000 0.462 118 V N 4.360 124.226 119.914 -0.080 0.000 2.472 118 V HA 0.248 4.368 4.120 0.000 0.000 0.290 118 V C -0.277 175.783 176.094 -0.056 0.000 1.037 118 V CA -0.685 61.571 62.300 -0.074 0.000 0.908 118 V CB 1.648 33.426 31.823 -0.075 0.000 0.985 118 V HN 0.766 nan 8.190 nan 0.000 0.454 119 D N 3.166 123.549 120.400 -0.028 0.000 2.498 119 D HA 0.358 4.998 4.640 0.000 0.000 0.247 119 D C 0.817 177.120 176.300 0.005 0.000 1.070 119 D CA -0.180 53.842 54.000 0.038 0.000 0.842 119 D CB 2.462 43.355 40.800 0.156 0.000 1.361 119 D HN 0.553 nan 8.370 nan 0.000 0.484 120 G N 1.630 110.413 108.800 -0.028 0.000 2.604 120 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 120 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 120 G C 0.174 175.098 174.900 0.040 0.000 1.265 120 G CA 0.497 45.548 45.100 -0.081 0.000 0.804 120 G HN 0.527 nan 8.290 nan 0.000 0.579 121 W N -0.501 120.742 121.300 -0.095 0.000 2.666 121 W HA 0.676 5.336 4.660 0.000 0.000 0.334 121 W C -2.212 174.421 176.519 0.190 0.000 1.051 121 W CA -1.622 55.746 57.345 0.038 0.000 1.224 121 W CB 1.484 30.972 29.460 0.046 0.000 1.405 121 W HN 0.016 nan 8.180 nan 0.000 0.513 122 F N 7.296 126.805 119.950 -0.736 0.000 2.615 122 F HA 0.373 4.900 4.527 0.000 0.000 0.312 122 F C -1.100 174.342 175.800 -0.596 0.000 1.119 122 F CA -0.487 57.255 58.000 -0.429 0.000 0.979 122 F CB 1.205 40.066 39.000 -0.232 0.000 1.266 122 F HN 0.461 nan 8.300 nan 0.000 0.444 123 N N 3.643 121.787 118.700 -0.928 0.000 2.823 123 N HA 0.745 5.485 4.740 0.000 0.000 0.251 123 N C -1.103 174.164 175.510 -0.405 0.000 1.392 123 N CA -0.340 52.451 53.050 -0.431 0.000 0.864 123 N CB 1.990 40.533 38.487 0.094 0.000 1.481 123 N HN 1.199 nan 8.380 nan 0.000 0.508 124 G N -0.644 108.093 108.800 -0.106 0.000 2.321 124 G HA2 0.101 4.061 3.960 0.000 0.000 0.339 124 G HA3 0.101 4.061 3.960 0.000 0.000 0.339 124 G C -1.213 173.729 174.900 0.070 0.000 1.518 124 G CA -0.375 44.718 45.100 -0.011 0.000 0.994 124 G HN 0.610 nan 8.290 nan 0.000 0.668 125 Y N 0.751 121.006 120.300 -0.075 0.000 2.586 125 Y HA 0.652 5.202 4.550 0.000 0.000 0.240 125 Y C 1.164 176.930 175.900 -0.224 0.000 0.998 125 Y CA 1.024 59.036 58.100 -0.147 0.000 1.019 125 Y CB -0.009 38.364 38.460 -0.145 0.000 1.047 125 Y HN 0.477 nan 8.280 nan 0.000 0.468 126 I N 1.682 122.037 120.570 -0.358 0.000 2.439 126 I HA 0.292 4.462 4.170 0.000 0.000 0.285 126 I C -2.611 173.495 176.117 -0.018 0.000 1.021 126 I CA -2.232 58.817 61.300 -0.419 0.000 1.091 126 I CB 2.014 39.573 38.000 -0.735 0.000 1.242 126 I HN 0.174 nan 8.210 nan 0.000 0.439 127 P HA 0.139 nan 4.420 nan 0.000 0.264 127 P C 0.788 178.159 177.300 0.118 0.000 1.236 127 P CA 0.664 63.868 63.100 0.173 0.000 0.811 127 P CB 0.526 32.365 31.700 0.231 0.000 0.840 128 G N 2.500 111.358 108.800 0.096 0.000 2.213 128 G HA2 -0.137 3.823 3.960 0.000 0.000 0.226 128 G HA3 -0.137 3.823 3.960 0.000 0.000 0.226 128 G C 0.545 175.482 174.900 0.063 0.000 0.992 128 G CA -0.263 44.888 45.100 0.086 0.000 0.632 128 G HN 0.821 nan 8.290 nan 0.000 0.511 129 G N -0.440 108.390 108.800 0.051 0.000 2.511 129 G HA2 0.524 4.484 3.960 0.000 0.000 0.316 129 G HA3 0.524 4.484 3.960 0.000 0.000 0.316 129 G C -0.929 174.048 174.900 0.130 0.000 1.210 129 G CA 0.266 45.413 45.100 0.078 0.000 0.969 129 G HN 0.340 nan 8.290 nan 0.000 0.492 130 D N -1.021 119.474 120.400 0.159 0.000 2.359 130 D HA 0.543 5.183 4.640 0.000 0.000 0.230 130 D C 0.397 176.665 176.300 -0.053 0.000 1.118 130 D CA 0.903 54.939 54.000 0.060 0.000 0.844 130 D CB 0.491 41.306 40.800 0.026 0.000 1.059 130 D HN 0.799 nan 8.370 nan 0.000 0.493 131 G N 1.490 110.149 108.800 -0.236 0.000 2.345 131 G HA2 0.571 4.531 3.960 0.000 0.000 0.310 131 G HA3 0.571 4.531 3.960 0.000 0.000 0.310 131 G C -1.594 173.031 174.900 -0.457 0.000 1.476 131 G CA -0.292 44.385 45.100 -0.705 0.000 0.978 131 G HN 0.825 nan 8.290 nan 0.000 0.656 132 A N 0.029 122.605 122.820 -0.408 0.000 2.601 132 A HA 0.771 5.091 4.320 0.000 0.000 0.291 132 A C -1.394 176.151 177.584 -0.065 0.000 1.075 132 A CA -0.571 51.381 52.037 -0.143 0.000 0.671 132 A CB 1.451 20.381 19.000 -0.117 0.000 1.277 132 A HN 0.715 nan 8.150 nan 0.000 0.417 133 D N 0.473 120.899 120.400 0.043 0.000 2.329 133 D HA 0.629 5.269 4.640 0.000 0.000 0.246 133 D C -0.038 176.321 176.300 0.099 0.000 1.111 133 D CA 0.320 54.404 54.000 0.140 0.000 0.941 133 D CB 0.712 41.681 40.800 0.282 0.000 1.169 133 D HN 0.451 nan 8.370 nan 0.000 0.441 134 R N 0.710 121.288 120.500 0.131 0.000 2.698 134 R HA 0.213 4.553 4.340 0.000 0.000 0.275 134 R C -1.137 175.191 176.300 0.047 0.000 1.001 134 R CA -0.761 55.376 56.100 0.062 0.000 0.896 134 R CB 1.748 32.072 30.300 0.040 0.000 1.218 134 R HN 0.358 nan 8.270 nan 0.000 0.462 135 D N 0.627 121.031 120.400 0.006 0.000 2.737 135 D HA -0.127 4.513 4.640 0.000 0.000 0.238 135 D C -0.612 175.621 176.300 -0.112 0.000 1.157 135 D CA 0.719 54.714 54.000 -0.008 0.000 0.694 135 D CB -1.170 39.658 40.800 0.047 0.000 1.021 135 D HN 0.072 nan 8.370 nan 0.000 0.420 136 V N 0.742 120.524 119.914 -0.220 0.000 2.439 136 V HA 0.463 4.583 4.120 0.000 0.000 0.282 136 V C 0.826 176.761 176.094 -0.264 0.000 1.039 136 V CA -0.036 61.974 62.300 -0.482 0.000 0.913 136 V CB 2.099 33.605 31.823 -0.529 0.000 0.983 136 V HN 0.234 nan 8.190 nan 0.000 0.460 137 T N 6.332 120.744 114.554 -0.237 0.000 2.847 137 T HA 0.617 4.967 4.350 0.000 0.000 0.291 137 T C -0.450 174.171 174.700 -0.130 0.000 0.998 137 T CA -0.147 61.903 62.100 -0.084 0.000 0.967 137 T CB 0.834 69.768 68.868 0.109 0.000 0.954 137 T HN 0.380 nan 8.240 nan 0.000 0.441 138 I N 2.926 123.374 120.570 -0.203 0.000 2.389 138 I HA 0.443 4.613 4.170 0.000 0.000 0.288 138 I C 0.010 176.048 176.117 -0.132 0.000 0.999 138 I CA -0.654 60.508 61.300 -0.229 0.000 1.129 138 I CB 1.548 39.298 38.000 -0.417 0.000 1.288 138 I HN 0.430 nan 8.210 nan 0.000 0.444 139 E N 5.847 126.014 120.200 -0.055 0.000 2.293 139 E HA 0.404 4.754 4.350 0.000 0.000 0.270 139 E C -0.750 175.858 176.600 0.013 0.000 0.879 139 E CA -0.983 55.403 56.400 -0.023 0.000 0.756 139 E CB 2.291 31.991 29.700 -0.000 0.000 1.208 139 E HN 0.430 nan 8.360 nan 0.000 0.428 140 R N 0.001 120.513 120.500 0.020 0.000 2.955 140 R HA -0.162 4.178 4.340 0.000 0.000 0.239 140 R C -0.607 175.743 176.300 0.084 0.000 0.848 140 R CA 0.203 56.335 56.100 0.055 0.000 0.586 140 R CB -1.543 28.789 30.300 0.053 0.000 1.098 140 R HN 0.118 nan 8.270 nan 0.000 0.499 141 V N 0.640 120.628 119.914 0.122 0.000 2.680 141 V HA 0.272 4.392 4.120 0.000 0.000 0.309 141 V C 0.270 176.518 176.094 0.256 0.000 1.052 141 V CA -0.688 61.720 62.300 0.180 0.000 0.908 141 V CB 2.067 34.029 31.823 0.231 0.000 1.001 141 V HN 0.319 nan 8.190 nan 0.000 0.431 142 E N 3.232 123.514 120.200 0.137 0.000 2.158 142 E HA 0.608 4.958 4.350 0.000 0.000 0.271 142 E C -1.826 174.708 176.600 -0.110 0.000 0.911 142 E CA -0.418 56.033 56.400 0.086 0.000 0.767 142 E CB 1.997 31.761 29.700 0.106 0.000 1.120 142 E HN 0.457 nan 8.360 nan 0.000 0.405 143 V N 6.107 125.847 119.914 -0.290 0.000 2.409 143 V HA 0.504 4.625 4.120 0.000 0.000 0.291 143 V C -0.145 175.641 176.094 -0.512 0.000 1.020 143 V CA -0.598 61.403 62.300 -0.498 0.000 0.848 143 V CB 1.296 32.557 31.823 -0.937 0.000 0.990 143 V HN 0.716 nan 8.190 nan 0.000 0.430 144 R N 2.842 123.069 120.500 -0.455 0.000 2.799 144 R HA 0.636 4.976 4.340 0.000 0.000 0.270 144 R C -0.571 175.543 176.300 -0.310 0.000 1.010 144 R CA -0.670 55.102 56.100 -0.546 0.000 0.916 144 R CB 1.438 31.319 30.300 -0.698 0.000 1.228 144 R HN 0.365 nan 8.270 nan 0.000 0.469 145 E N 0.581 120.628 120.200 -0.255 0.000 2.722 145 E HA -0.161 4.189 4.350 0.000 0.000 0.265 145 E C -0.412 176.105 176.600 -0.139 0.000 1.081 145 E CA 1.051 57.359 56.400 -0.153 0.000 0.781 145 E CB -1.021 28.615 29.700 -0.106 0.000 1.372 145 E HN 0.512 nan 8.360 nan 0.000 0.423 146 M N -0.074 119.427 119.600 -0.165 0.000 2.235 146 M HA 0.114 4.594 4.480 0.000 0.000 0.351 146 M C 1.800 178.024 176.300 -0.127 0.000 1.178 146 M CA 0.327 55.545 55.300 -0.137 0.000 1.143 146 M CB 0.753 33.268 32.600 -0.142 0.000 1.530 146 M HN 0.030 nan 8.290 nan 0.000 0.461 147 S N 0.378 116.012 115.700 -0.111 0.000 2.562 147 S HA 0.167 4.637 4.470 0.000 0.000 0.221 147 S C 0.956 175.469 174.600 -0.146 0.000 0.975 147 S CA 0.292 58.425 58.200 -0.112 0.000 0.918 147 S CB -0.150 62.995 63.200 -0.092 0.000 0.772 147 S HN 0.840 nan 8.310 nan 0.000 0.531 148 G N -0.082 108.624 108.800 -0.158 0.000 3.387 148 G HA2 0.560 4.520 3.960 0.000 0.000 0.194 148 G HA3 0.560 4.520 3.960 0.000 0.000 0.194 148 G C -0.999 173.731 174.900 -0.283 0.000 1.417 148 G CA -0.865 44.086 45.100 -0.247 0.000 0.777 148 G HN 0.341 nan 8.290 nan 0.000 0.721 149 Y N 0.610 120.897 120.300 -0.022 0.000 2.307 149 Y HA 0.474 5.024 4.550 0.000 0.000 0.324 149 Y C 1.515 177.362 175.900 -0.088 0.000 1.238 149 Y CA 0.140 58.232 58.100 -0.013 0.000 1.280 149 Y CB 1.594 40.100 38.460 0.078 0.000 1.248 149 Y HN 0.479 nan 8.280 nan 0.000 0.508 150 G N 1.614 110.420 108.800 0.010 0.000 2.688 150 G HA2 -0.064 3.896 3.960 0.000 0.000 0.211 150 G HA3 -0.064 3.896 3.960 0.000 0.000 0.211 150 G C -0.480 174.256 174.900 -0.274 0.000 1.399 150 G CA 0.008 44.957 45.100 -0.251 0.000 0.901 150 G HN 0.394 nan 8.290 nan 0.000 0.555 151 F N 0.381 120.201 119.950 -0.216 0.000 2.394 151 F HA 0.454 4.981 4.527 0.000 0.000 0.340 151 F C -0.041 175.844 175.800 0.142 0.000 1.105 151 F CA -0.580 57.392 58.000 -0.047 0.000 1.124 151 F CB 1.914 40.749 39.000 -0.274 0.000 1.145 151 F HN 0.117 nan 8.300 nan 0.000 0.505 152 D N 4.064 124.749 120.400 0.476 0.000 2.879 152 D HA 0.183 4.823 4.640 0.000 0.000 0.351 152 D C -2.729 173.735 176.300 0.273 0.000 1.239 152 D CA -2.122 52.062 54.000 0.306 0.000 0.771 152 D CB 0.414 41.368 40.800 0.256 0.000 1.176 152 D HN 0.035 nan 8.370 nan 0.000 0.496 153 P HA -0.003 nan 4.420 nan 0.000 0.261 153 P C -0.096 177.215 177.300 0.019 0.000 1.203 153 P CA 0.253 63.511 63.100 0.262 0.000 0.767 153 P CB 0.524 32.409 31.700 0.309 0.000 0.785 154 H N 2.063 120.963 119.070 -0.284 0.000 2.585 154 H HA 0.206 4.762 4.556 0.000 0.000 0.338 154 H C -0.094 175.153 175.328 -0.134 0.000 1.295 154 H CA -0.758 55.130 56.048 -0.266 0.000 1.356 154 H CB 1.497 30.930 29.762 -0.549 0.000 1.736 154 H HN 0.425 nan 8.280 nan 0.000 0.629 155 E N 1.425 121.647 120.200 0.036 0.000 2.406 155 E HA 0.005 4.355 4.350 0.000 0.000 0.258 155 E C -0.901 175.718 176.600 0.031 0.000 1.043 155 E CA -0.105 56.309 56.400 0.022 0.000 0.929 155 E CB 0.211 29.956 29.700 0.076 0.000 0.969 155 E HN 0.452 nan 8.360 nan 0.000 0.462 156 Q N 2.397 122.155 119.800 -0.071 0.000 2.389 156 Q HA 0.506 4.846 4.340 0.000 0.000 0.277 156 Q C -1.229 174.730 176.000 -0.068 0.000 1.082 156 Q CA -1.052 54.640 55.803 -0.185 0.000 0.810 156 Q CB 2.035 30.417 28.738 -0.593 0.000 1.374 156 Q HN 0.258 nan 8.270 nan 0.000 0.422 157 T N 2.436 116.972 114.554 -0.029 0.000 2.829 157 T HA 0.609 4.959 4.350 0.000 0.000 0.280 157 T C -0.443 174.255 174.700 -0.003 0.000 0.999 157 T CA -0.530 61.576 62.100 0.010 0.000 0.983 157 T CB 0.692 69.586 68.868 0.043 0.000 0.968 157 T HN 0.481 nan 8.240 nan 0.000 0.446 158 I N 2.859 123.428 120.570 -0.002 0.000 2.433 158 I HA 0.376 4.546 4.170 0.000 0.000 0.292 158 I C 0.242 176.358 176.117 -0.002 0.000 1.001 158 I CA -0.768 60.526 61.300 -0.010 0.000 1.119 158 I CB 1.547 39.536 38.000 -0.017 0.000 1.289 158 I HN 0.729 nan 8.210 nan 0.000 0.438 159 N N 4.162 122.861 118.700 -0.001 0.000 2.726 159 N HA -0.199 4.541 4.740 0.000 0.000 0.253 159 N C -1.350 174.167 175.510 0.011 0.000 1.059 159 N CA 0.245 53.300 53.050 0.008 0.000 0.701 159 N CB -0.591 37.899 38.487 0.004 0.000 0.899 159 N HN 0.489 nan 8.380 nan 0.000 0.548 160 L N 0.232 121.475 121.223 0.033 0.000 2.325 160 L HA 0.774 5.114 4.340 0.000 0.000 0.279 160 L C -0.207 176.715 176.870 0.087 0.000 1.054 160 L CA 0.033 54.895 54.840 0.037 0.000 0.804 160 L CB 1.912 44.013 42.059 0.070 0.000 1.200 160 L HN 0.156 nan 8.230 nan 0.000 0.436 161 T N 6.285 120.865 114.554 0.044 0.000 2.881 161 T HA 0.591 4.941 4.350 0.000 0.000 0.291 161 T C -0.616 174.080 174.700 -0.006 0.000 0.990 161 T CA -0.111 62.024 62.100 0.058 0.000 0.976 161 T CB 0.676 69.553 68.868 0.015 0.000 0.970 161 T HN 0.468 nan 8.240 nan 0.000 0.438 162 I N 4.887 125.464 120.570 0.012 0.000 2.448 162 I HA 0.492 4.662 4.170 0.000 0.000 0.281 162 I C -0.057 175.944 176.117 -0.194 0.000 1.027 162 I CA -0.896 60.279 61.300 -0.207 0.000 1.111 162 I CB 1.347 39.056 38.000 -0.485 0.000 1.236 162 I HN 0.535 nan 8.210 nan 0.000 0.452 163 R N 3.969 124.380 120.500 -0.148 0.000 2.807 163 R HA 0.546 4.886 4.340 0.000 0.000 0.276 163 R C -0.710 175.544 176.300 -0.077 0.000 0.979 163 R CA -0.771 55.267 56.100 -0.104 0.000 0.928 163 R CB 1.178 31.445 30.300 -0.056 0.000 1.191 163 R HN 0.456 nan 8.270 nan 0.000 0.471 164 D N 0.052 120.423 120.400 -0.048 0.000 2.737 164 D HA -0.176 4.464 4.640 0.000 0.000 0.233 164 D C -0.814 175.504 176.300 0.031 0.000 1.155 164 D CA 1.324 55.324 54.000 -0.000 0.000 0.667 164 D CB -1.067 39.738 40.800 0.009 0.000 1.060 164 D HN 0.567 nan 8.370 nan 0.000 0.427 165 S N -0.965 114.749 115.700 0.023 0.000 2.747 165 S HA 0.773 5.243 4.470 0.000 0.000 0.300 165 S C 0.274 175.029 174.600 0.259 0.000 1.121 165 S CA -0.759 57.504 58.200 0.105 0.000 0.995 165 S CB 2.967 66.130 63.200 -0.061 0.000 1.113 165 S HN 0.092 nan 8.310 nan 0.000 0.547 166 V N 0.358 120.475 119.914 0.338 0.000 2.841 166 V HA 0.859 4.979 4.120 0.000 0.000 0.310 166 V C -0.742 175.507 176.094 0.258 0.000 1.090 166 V CA -0.848 61.666 62.300 0.356 0.000 0.930 166 V CB 1.563 33.579 31.823 0.321 0.000 1.014 166 V HN 1.002 nan 8.190 nan 0.000 0.425 167 A N 3.098 125.979 122.820 0.101 0.000 2.353 167 A HA 0.952 5.273 4.320 0.000 0.000 0.299 167 A C -0.899 176.513 177.584 -0.287 0.000 1.089 167 A CA -0.413 51.486 52.037 -0.230 0.000 0.736 167 A CB 0.896 19.568 19.000 -0.547 0.000 1.195 167 A HN 1.538 nan 8.150 nan 0.000 0.447 168 H N -0.829 117.972 119.070 -0.449 0.000 3.037 168 H HA 0.658 5.214 4.556 0.000 0.000 0.355 168 H C -0.648 174.459 175.328 -0.368 0.000 1.263 168 H CA -0.495 55.168 56.048 -0.642 0.000 1.129 168 H CB 0.983 29.924 29.762 -1.368 0.000 1.861 168 H HN 0.458 nan 8.280 nan 0.000 0.546 169 D N 0.933 121.233 120.400 -0.166 0.000 2.699 169 D HA -0.185 4.455 4.640 0.000 0.000 0.239 169 D C -0.786 175.417 176.300 -0.163 0.000 1.136 169 D CA 0.685 54.629 54.000 -0.093 0.000 0.668 169 D CB -0.694 40.115 40.800 0.014 0.000 1.060 169 D HN 0.608 nan 8.370 nan 0.000 0.429 170 N N -0.941 117.658 118.700 -0.169 0.000 2.432 170 N HA 0.381 5.121 4.740 0.000 0.000 0.292 170 N C 1.403 176.833 175.510 -0.134 0.000 1.193 170 N CA -0.012 52.938 53.050 -0.167 0.000 0.878 170 N CB 1.442 39.815 38.487 -0.190 0.000 1.252 170 N HN 0.115 nan 8.380 nan 0.000 0.520 171 G N 0.352 109.065 108.800 -0.144 0.000 2.404 171 G HA2 -0.053 3.907 3.960 0.000 0.000 0.215 171 G HA3 -0.053 3.907 3.960 0.000 0.000 0.215 171 G C 1.067 175.866 174.900 -0.169 0.000 1.174 171 G CA 0.944 45.957 45.100 -0.145 0.000 0.780 171 G HN 0.371 nan 8.290 nan 0.000 0.537 172 L N -0.801 120.286 121.223 -0.226 0.000 2.615 172 L HA 0.388 4.728 4.340 0.000 0.000 0.206 172 L C -0.112 176.698 176.870 -0.101 0.000 1.581 172 L CA -0.694 54.001 54.840 -0.242 0.000 3.015 172 L CB -0.199 41.525 42.059 -0.559 0.000 2.814 172 L HN -0.031 nan 8.230 nan 0.000 0.914 173 D N 0.160 120.578 120.400 0.030 0.000 2.193 173 D HA 0.201 4.841 4.640 0.000 0.000 0.249 173 D C 0.628 176.998 176.300 0.117 0.000 1.034 173 D CA 0.019 54.124 54.000 0.174 0.000 0.902 173 D CB 1.880 42.906 40.800 0.377 0.000 1.182 173 D HN 0.492 nan 8.370 nan 0.000 0.436 174 G N 0.752 109.579 108.800 0.045 0.000 2.414 174 G HA2 -0.089 3.871 3.960 0.000 0.000 0.215 174 G HA3 -0.089 3.871 3.960 0.000 0.000 0.215 174 G C 0.097 174.883 174.900 -0.190 0.000 1.188 174 G CA 0.586 45.620 45.100 -0.110 0.000 0.783 174 G HN 0.364 nan 8.290 nan 0.000 0.537 175 F N -0.769 119.122 119.950 -0.099 0.000 2.540 175 F HA 0.637 5.164 4.527 0.000 0.000 0.317 175 F C -0.532 175.400 175.800 0.220 0.000 1.104 175 F CA -1.032 56.990 58.000 0.036 0.000 0.913 175 F CB 2.724 41.593 39.000 -0.219 0.000 1.170 175 F HN -0.176 nan 8.300 nan 0.000 0.450 176 V N 2.266 122.441 119.914 0.434 0.000 2.531 176 V HA 0.707 4.827 4.120 0.000 0.000 0.301 176 V C -0.420 175.826 176.094 0.253 0.000 1.034 176 V CA -1.001 61.464 62.300 0.274 0.000 0.865 176 V CB 1.686 33.527 31.823 0.030 0.000 0.995 176 V HN 0.880 nan 8.190 nan 0.000 0.424 177 A N 2.851 125.729 122.820 0.096 0.000 2.969 177 A HA 0.388 4.708 4.320 0.000 0.000 0.328 177 A C 0.038 177.477 177.584 -0.242 0.000 1.355 177 A CA -0.282 51.639 52.037 -0.195 0.000 1.018 177 A CB -0.179 18.400 19.000 -0.703 0.000 1.159 177 A HN 0.786 nan 8.150 nan 0.000 0.505 178 D N 1.559 121.841 120.400 -0.196 0.000 2.441 178 D HA 0.129 4.769 4.640 0.000 0.000 0.221 178 D C -0.331 175.871 176.300 -0.162 0.000 1.156 178 D CA 0.030 53.872 54.000 -0.265 0.000 0.896 178 D CB -0.163 40.330 40.800 -0.512 0.000 1.028 178 D HN 0.623 nan 8.370 nan 0.000 0.509 179 Y N 2.531 122.676 120.300 -0.258 0.000 3.038 179 Y HA -0.271 4.279 4.550 0.000 0.000 0.176 179 Y C -0.988 174.812 175.900 -0.168 0.000 1.628 179 Y CA -0.250 57.747 58.100 -0.171 0.000 1.020 179 Y CB -0.942 37.447 38.460 -0.117 0.000 1.423 179 Y HN 0.429 nan 8.280 nan 0.000 0.418 180 L N 2.892 124.094 121.223 -0.034 0.000 2.344 180 L HA 0.838 5.178 4.340 0.000 0.000 0.272 180 L C -0.126 176.689 176.870 -0.092 0.000 1.035 180 L CA -1.283 53.484 54.840 -0.122 0.000 0.807 180 L CB 1.770 43.583 42.059 -0.410 0.000 1.237 180 L HN 0.013 nan 8.230 nan 0.000 0.442 181 V N 0.043 119.914 119.914 -0.072 0.000 2.760 181 V HA 0.262 4.382 4.120 0.000 0.000 0.309 181 V C -0.755 175.277 176.094 -0.102 0.000 1.077 181 V CA -0.764 61.437 62.300 -0.165 0.000 0.910 181 V CB 1.844 33.581 31.823 -0.143 0.000 1.008 181 V HN 0.836 nan 8.190 nan 0.000 0.424 182 D N 2.097 122.428 120.400 -0.115 0.000 2.697 182 D HA -0.144 4.496 4.640 0.000 0.000 0.235 182 D C 0.332 176.645 176.300 0.022 0.000 1.167 182 D CA 1.184 55.159 54.000 -0.042 0.000 0.656 182 D CB -0.500 40.270 40.800 -0.050 0.000 1.025 182 D HN 0.569 nan 8.370 nan 0.000 0.419 183 S N -1.158 114.610 115.700 0.114 0.000 2.751 183 S HA 0.826 5.296 4.470 0.000 0.000 0.310 183 S C -0.036 174.674 174.600 0.183 0.000 1.128 183 S CA -0.728 57.580 58.200 0.180 0.000 0.931 183 S CB 3.203 66.522 63.200 0.198 0.000 1.177 183 S HN 0.048 nan 8.310 nan 0.000 0.530 184 V N 1.356 121.372 119.914 0.169 0.000 2.851 184 V HA 0.459 4.579 4.120 0.000 0.000 0.307 184 V C -1.717 174.534 176.094 0.262 0.000 1.129 184 V CA -0.549 61.750 62.300 -0.002 0.000 0.932 184 V CB 1.696 33.501 31.823 -0.031 0.000 1.024 184 V HN 0.865 nan 8.190 nan 0.000 0.426 185 F N 2.928 122.737 119.950 -0.236 0.000 2.449 185 F HA 0.645 5.172 4.527 0.000 0.000 0.342 185 F C 0.120 175.794 175.800 -0.210 0.000 1.127 185 F CA -0.469 57.438 58.000 -0.155 0.000 0.975 185 F CB 1.855 40.792 39.000 -0.105 0.000 1.146 185 F HN 0.517 nan 8.300 nan 0.000 0.444 186 E N 3.974 124.157 120.200 -0.029 0.000 2.290 186 E HA 0.212 4.562 4.350 0.000 0.000 0.274 186 E C -0.754 175.799 176.600 -0.079 0.000 0.889 186 E CA -0.612 55.746 56.400 -0.069 0.000 0.760 186 E CB 1.075 30.741 29.700 -0.057 0.000 1.206 186 E HN 0.665 nan 8.360 nan 0.000 0.419 187 N N 2.530 121.185 118.700 -0.075 0.000 2.740 187 N HA -0.173 4.567 4.740 0.000 0.000 0.248 187 N C -1.125 174.365 175.510 -0.034 0.000 1.062 187 N CA 0.823 53.845 53.050 -0.046 0.000 0.704 187 N CB -1.240 37.232 38.487 -0.025 0.000 0.968 187 N HN 0.552 nan 8.380 nan 0.000 0.547 188 N N 0.034 118.692 118.700 -0.069 0.000 2.489 188 N HA 0.574 5.314 4.740 0.000 0.000 0.284 188 N C -0.018 175.554 175.510 0.102 0.000 1.158 188 N CA -0.261 52.757 53.050 -0.054 0.000 0.965 188 N CB 1.927 40.175 38.487 -0.397 0.000 1.195 188 N HN -0.111 nan 8.380 nan 0.000 0.506 189 V N 0.255 120.295 119.914 0.210 0.000 2.569 189 V HA 0.658 4.778 4.120 0.000 0.000 0.301 189 V C -0.612 175.678 176.094 0.327 0.000 1.044 189 V CA -0.944 61.526 62.300 0.283 0.000 0.874 189 V CB 1.406 33.406 31.823 0.296 0.000 1.002 189 V HN 0.807 nan 8.190 nan 0.000 0.424 190 A N 5.184 128.143 122.820 0.231 0.000 2.330 190 A HA 0.990 5.310 4.320 0.000 0.000 0.313 190 A C -1.173 176.354 177.584 -0.094 0.000 1.124 190 A CA -0.527 51.553 52.037 0.071 0.000 0.774 190 A CB 1.211 20.183 19.000 -0.047 0.000 1.198 190 A HN 1.405 nan 8.150 nan 0.000 0.465 191 Y N -1.339 118.818 120.300 -0.239 0.000 2.609 191 Y HA 0.616 5.166 4.550 0.000 0.000 0.336 191 Y C 0.437 176.247 175.900 -0.151 0.000 1.129 191 Y CA -0.772 57.055 58.100 -0.454 0.000 1.040 191 Y CB 1.180 38.983 38.460 -1.094 0.000 1.310 191 Y HN 2.136 nan 8.280 nan 0.000 0.460 192 A N 1.121 123.974 122.820 0.056 0.000 2.861 192 A HA -0.256 4.064 4.320 0.000 0.000 0.261 192 A C -0.531 177.038 177.584 -0.025 0.000 1.351 192 A CA 1.053 53.133 52.037 0.072 0.000 0.904 192 A CB -2.559 16.543 19.000 0.169 0.000 1.076 192 A HN 0.761 nan 8.150 nan 0.000 0.729 193 N N 0.394 119.058 118.700 -0.060 0.000 2.514 193 N HA 0.257 4.997 4.740 0.000 0.000 0.277 193 N C 0.467 175.951 175.510 -0.043 0.000 1.126 193 N CA 0.068 53.076 53.050 -0.070 0.000 0.978 193 N CB 0.865 39.311 38.487 -0.067 0.000 1.106 193 N HN 0.294 nan 8.380 nan 0.000 0.461 194 D N 1.225 121.589 120.400 -0.060 0.000 2.182 194 D HA -0.105 4.535 4.640 0.000 0.000 0.201 194 D C 1.401 177.656 176.300 -0.076 0.000 0.986 194 D CA 1.522 55.487 54.000 -0.058 0.000 0.847 194 D CB 0.527 41.284 40.800 -0.071 0.000 0.942 194 D HN 0.501 nan 8.370 nan 0.000 0.467 195 R N -1.225 119.213 120.500 -0.102 0.000 2.328 195 R HA 0.180 4.520 4.340 0.000 0.000 0.114 195 R C 0.153 176.367 176.300 -0.143 0.000 1.543 195 R CA -0.524 55.459 56.100 -0.195 0.000 1.352 195 R CB 0.323 30.465 30.300 -0.263 0.000 1.142 195 R HN 0.077 nan 8.270 nan 0.000 0.443 196 H N -0.793 118.325 119.070 0.081 0.000 2.607 196 H HA 0.109 4.665 4.556 0.000 0.000 0.367 196 H C 0.835 176.235 175.328 0.120 0.000 1.181 196 H CA 0.497 56.616 56.048 0.119 0.000 1.402 196 H CB 1.269 31.123 29.762 0.154 0.000 1.474 196 H HN 0.833 nan 8.280 nan 0.000 0.596 197 G N 1.313 110.298 108.800 0.307 0.000 2.425 197 G HA2 -0.058 3.902 3.960 0.000 0.000 0.213 197 G HA3 -0.058 3.902 3.960 0.000 0.000 0.213 197 G C -0.192 174.785 174.900 0.129 0.000 1.201 197 G CA 0.311 45.536 45.100 0.208 0.000 0.799 197 G HN 0.348 nan 8.290 nan 0.000 0.534 198 F N -0.111 120.027 119.950 0.312 0.000 2.529 198 F HA 0.507 5.034 4.527 0.000 0.000 0.320 198 F C -0.495 175.438 175.800 0.221 0.000 1.118 198 F CA -1.357 56.838 58.000 0.325 0.000 0.915 198 F CB 2.192 41.358 39.000 0.276 0.000 1.161 198 F HN -0.017 nan 8.300 nan 0.000 0.445 199 N N 2.640 121.563 118.700 0.370 0.000 2.623 199 N HA 0.364 5.104 4.740 0.000 0.000 0.256 199 N C -1.779 173.804 175.510 0.121 0.000 1.045 199 N CA -0.288 52.871 53.050 0.181 0.000 0.863 199 N CB 1.095 39.720 38.487 0.230 0.000 1.182 199 N HN 0.267 nan 8.380 nan 0.000 0.523 200 V N 3.080 123.026 119.914 0.053 0.000 2.408 200 V HA 0.468 4.588 4.120 0.000 0.000 0.267 200 V C 0.247 176.281 176.094 -0.099 0.000 1.047 200 V CA -0.461 61.811 62.300 -0.047 0.000 0.937 200 V CB 0.658 32.455 31.823 -0.043 0.000 0.999 200 V HN 0.416 nan 8.190 nan 0.000 0.472 201 V N 3.998 123.833 119.914 -0.131 0.000 3.147 201 V HA 0.656 4.776 4.120 0.000 0.000 0.306 201 V C -0.057 175.935 176.094 -0.169 0.000 1.209 201 V CA 0.020 62.240 62.300 -0.134 0.000 1.023 201 V CB 2.570 34.346 31.823 -0.079 0.000 1.059 201 V HN 0.987 nan 8.190 nan 0.000 0.435 202 T N 3.403 117.857 114.554 -0.167 0.000 3.645 202 T HA -0.142 4.208 4.350 0.000 0.000 0.400 202 T C 0.577 175.057 174.700 -0.366 0.000 0.764 202 T CA 1.003 62.996 62.100 -0.178 0.000 2.104 202 T CB -1.910 66.908 68.868 -0.084 0.000 1.737 202 T HN 1.892 nan 8.240 nan 0.000 0.763 203 S N -1.843 113.611 115.700 -0.409 0.000 3.228 203 S HA -0.205 4.265 4.470 0.000 0.000 0.282 203 S C 0.821 175.095 174.600 -0.544 0.000 1.286 203 S CA 1.315 59.150 58.200 -0.608 0.000 1.066 203 S CB -1.380 61.184 63.200 -1.060 0.000 1.277 203 S HN 1.060 nan 8.310 nan 0.000 0.661 204 T N 2.430 116.770 114.554 -0.357 0.000 2.908 204 T HA 0.341 4.691 4.350 0.000 0.000 0.301 204 T C 0.072 174.746 174.700 -0.044 0.000 1.019 204 T CA 0.836 62.800 62.100 -0.227 0.000 1.152 204 T CB -0.008 68.639 68.868 -0.368 0.000 0.966 204 T HN 0.784 nan 8.240 nan 0.000 0.540 205 H N -0.776 118.199 119.070 -0.159 0.000 3.016 205 H HA 0.506 5.062 4.556 0.000 0.000 0.362 205 H C -0.941 174.390 175.328 0.006 0.000 1.233 205 H CA -1.342 54.664 56.048 -0.071 0.000 1.124 205 H CB 0.961 30.673 29.762 -0.083 0.000 1.850 205 H HN 0.419 nan 8.280 nan 0.000 0.549 206 D N 0.229 120.633 120.400 0.008 0.000 2.737 206 D HA -0.233 4.407 4.640 0.000 0.000 0.238 206 D C -1.214 175.104 176.300 0.030 0.000 1.157 206 D CA 1.093 55.073 54.000 -0.034 0.000 0.694 206 D CB -0.980 39.743 40.800 -0.128 0.000 1.021 206 D HN 0.324 nan 8.370 nan 0.000 0.420 207 F N 0.310 120.178 119.950 -0.136 0.000 2.520 207 F HA 0.527 5.054 4.527 0.000 0.000 0.322 207 F C -0.853 174.863 175.800 -0.140 0.000 1.103 207 F CA -0.911 56.991 58.000 -0.162 0.000 0.926 207 F CB 1.734 40.613 39.000 -0.201 0.000 1.154 207 F HN -0.173 nan 8.300 nan 0.000 0.453 208 V N 6.733 126.230 119.914 -0.694 0.000 2.540 208 V HA 0.471 4.591 4.120 0.000 0.000 0.302 208 V C -0.445 175.158 176.094 -0.820 0.000 1.035 208 V CA -0.712 61.237 62.300 -0.585 0.000 0.873 208 V CB 1.842 33.488 31.823 -0.294 0.000 0.992 208 V HN 0.749 nan 8.190 nan 0.000 0.428 209 M N 3.836 123.095 119.600 -0.568 0.000 2.006 209 M HA 0.398 4.878 4.480 0.000 0.000 0.314 209 M C -0.643 175.519 176.300 -0.230 0.000 0.926 209 M CA -0.149 54.901 55.300 -0.415 0.000 0.906 209 M CB 1.615 33.993 32.600 -0.370 0.000 1.422 209 M HN 0.570 nan 8.290 nan 0.000 0.397 210 T N 1.570 116.017 114.554 -0.179 0.000 2.771 210 T HA 0.299 4.649 4.350 0.000 0.000 0.281 210 T C 0.404 175.041 174.700 -0.106 0.000 0.982 210 T CA -0.466 61.562 62.100 -0.122 0.000 0.978 210 T CB 0.623 69.430 68.868 -0.101 0.000 0.930 210 T HN 0.762 nan 8.240 nan 0.000 0.447 211 N N 2.553 121.200 118.700 -0.088 0.000 2.721 211 N HA -0.166 4.574 4.740 0.000 0.000 0.249 211 N C -0.432 175.003 175.510 -0.124 0.000 1.072 211 N CA 0.507 53.505 53.050 -0.086 0.000 0.710 211 N CB -0.960 37.492 38.487 -0.059 0.000 0.993 211 N HN 0.555 nan 8.380 nan 0.000 0.547 212 N N -0.394 118.186 118.700 -0.200 0.000 2.495 212 N HA 0.519 5.260 4.740 0.000 0.000 0.280 212 N C -0.324 174.959 175.510 -0.378 0.000 1.168 212 N CA -0.166 52.714 53.050 -0.285 0.000 0.978 212 N CB 1.541 39.694 38.487 -0.556 0.000 1.191 212 N HN -0.109 nan 8.380 nan 0.000 0.497 213 V N 0.307 120.105 119.914 -0.194 0.000 2.577 213 V HA 0.652 4.772 4.120 0.000 0.000 0.303 213 V C -0.643 175.490 176.094 0.067 0.000 1.042 213 V CA -0.893 61.318 62.300 -0.148 0.000 0.872 213 V CB 1.475 33.349 31.823 0.085 0.000 0.998 213 V HN 0.809 nan 8.190 nan 0.000 0.423 214 A N 5.123 127.925 122.820 -0.030 0.000 2.357 214 A HA 0.933 5.253 4.320 0.000 0.000 0.295 214 A C -1.220 176.332 177.584 -0.054 0.000 1.121 214 A CA -0.506 51.612 52.037 0.136 0.000 0.742 214 A CB 1.086 20.362 19.000 0.459 0.000 1.181 214 A HN 1.299 nan 8.150 nan 0.000 0.454 215 Y N -0.762 119.455 120.300 -0.138 0.000 2.588 215 Y HA 0.681 5.231 4.550 0.000 0.000 0.343 215 Y C 0.703 176.574 175.900 -0.049 0.000 1.065 215 Y CA -1.155 56.745 58.100 -0.333 0.000 1.038 215 Y CB 0.941 38.860 38.460 -0.900 0.000 1.297 215 Y HN 1.769 nan 8.280 nan 0.000 0.467 216 G N 2.162 111.065 108.800 0.171 0.000 2.356 216 G HA2 -0.276 3.684 3.960 0.000 0.000 0.296 216 G HA3 -0.276 3.684 3.960 0.000 0.000 0.296 216 G C -0.704 174.253 174.900 0.095 0.000 1.022 216 G CA 0.290 45.495 45.100 0.175 0.000 0.961 216 G HN 0.778 nan 8.290 nan 0.000 0.510 217 N N -0.673 118.072 118.700 0.074 0.000 2.472 217 N HA 0.478 5.218 4.740 0.000 0.000 0.289 217 N C 1.542 177.086 175.510 0.057 0.000 1.156 217 N CA 0.127 53.212 53.050 0.058 0.000 0.940 217 N CB 1.313 39.850 38.487 0.083 0.000 1.200 217 N HN 0.166 nan 8.380 nan 0.000 0.511 218 G N -0.012 108.802 108.800 0.022 0.000 2.443 218 G HA2 -0.136 3.824 3.960 0.000 0.000 0.219 218 G HA3 -0.136 3.824 3.960 0.000 0.000 0.219 218 G C 1.038 175.939 174.900 0.002 0.000 1.131 218 G CA 0.769 45.872 45.100 0.004 0.000 0.775 218 G HN 0.458 nan 8.290 nan 0.000 0.547 219 S N -1.295 114.403 115.700 -0.003 0.000 4.337 219 S HA 0.553 5.023 4.470 0.000 0.000 0.207 219 S C 0.810 175.516 174.600 0.177 0.000 1.031 219 S CA -0.315 57.905 58.200 0.033 0.000 1.792 219 S CB 0.471 63.536 63.200 -0.225 0.000 0.767 219 S HN 0.246 nan 8.310 nan 0.000 0.736 220 S N 0.270 116.190 115.700 0.366 0.000 2.681 220 S HA 0.472 4.942 4.470 0.000 0.000 0.270 220 S C 1.258 176.027 174.600 0.281 0.000 1.209 220 S CA -0.223 58.143 58.200 0.277 0.000 0.988 220 S CB 0.864 64.192 63.200 0.213 0.000 1.006 220 S HN 0.747 nan 8.310 nan 0.000 0.558 221 G N -0.328 108.613 108.800 0.235 0.000 2.425 221 G HA2 0.158 4.118 3.960 0.000 0.000 0.213 221 G HA3 0.158 4.118 3.960 0.000 0.000 0.213 221 G C -0.008 175.129 174.900 0.395 0.000 1.201 221 G CA 0.620 45.911 45.100 0.319 0.000 0.799 221 G HN 0.463 nan 8.290 nan 0.000 0.534 222 L N 0.271 121.623 121.223 0.214 0.000 2.385 222 L HA 0.772 5.112 4.340 0.000 0.000 0.273 222 L C -1.269 175.584 176.870 -0.028 0.000 0.990 222 L CA -1.084 53.830 54.840 0.125 0.000 0.821 222 L CB 2.561 44.505 42.059 -0.192 0.000 1.279 222 L HN -0.062 nan 8.230 nan 0.000 0.412 223 V N 5.508 125.396 119.914 -0.044 0.000 2.577 223 V HA 0.567 4.687 4.120 0.000 0.000 0.303 223 V C -0.763 175.261 176.094 -0.116 0.000 1.042 223 V CA -0.585 61.615 62.300 -0.168 0.000 0.872 223 V CB 2.176 33.716 31.823 -0.472 0.000 0.998 223 V HN 0.577 nan 8.190 nan 0.000 0.423 224 V N 6.468 126.312 119.914 -0.116 0.000 2.357 224 V HA 0.641 4.761 4.120 0.000 0.000 0.284 224 V C -0.191 175.817 176.094 -0.143 0.000 1.018 224 V CA -0.306 61.930 62.300 -0.107 0.000 0.841 224 V CB 1.357 33.125 31.823 -0.092 0.000 0.991 224 V HN 1.030 nan 8.190 nan 0.000 0.437 225 Q N 3.978 123.683 119.800 -0.158 0.000 2.534 225 Q HA 0.551 4.891 4.340 0.000 0.000 0.290 225 Q C 0.505 176.378 176.000 -0.213 0.000 0.991 225 Q CA -0.956 54.723 55.803 -0.205 0.000 0.783 225 Q CB 2.074 30.696 28.738 -0.195 0.000 1.470 225 Q HN 0.350 nan 8.270 nan 0.000 0.406 226 R N 0.563 120.897 120.500 -0.277 0.000 2.066 226 R HA 0.120 4.460 4.340 0.000 0.000 0.232 226 R C 0.275 176.470 176.300 -0.174 0.000 1.131 226 R CA 2.047 57.997 56.100 -0.250 0.000 0.955 226 R CB -0.497 29.605 30.300 -0.329 0.000 0.851 226 R HN 0.986 nan 8.270 nan 0.000 0.432 227 G N -1.429 107.276 108.800 -0.159 0.000 2.555 227 G HA2 -0.177 3.784 3.960 0.000 0.000 0.686 227 G HA3 -0.177 3.784 3.960 0.000 0.000 0.686 227 G C 0.228 175.093 174.900 -0.059 0.000 1.275 227 G CA -0.287 44.765 45.100 -0.080 0.000 0.871 227 G HN 0.169 nan 8.290 nan 0.000 0.603 228 L N 0.184 121.402 121.223 -0.007 0.000 2.043 228 L HA -0.017 4.323 4.340 0.000 0.000 0.212 228 L C 1.763 178.643 176.870 0.017 0.000 1.075 228 L CA 1.558 56.407 54.840 0.015 0.000 0.752 228 L CB -0.370 41.714 42.059 0.042 0.000 0.891 228 L HN 0.627 nan 8.230 nan 0.000 0.432 229 E N 0.306 120.516 120.200 0.017 0.000 2.373 229 E HA -0.049 4.301 4.350 0.000 0.000 0.263 229 E C -0.078 176.530 176.600 0.013 0.000 1.073 229 E CA -0.341 56.074 56.400 0.024 0.000 0.894 229 E CB 0.596 30.318 29.700 0.035 0.000 1.008 229 E HN 0.008 nan 8.360 nan 0.000 0.420 230 D N 3.235 123.652 120.400 0.028 0.000 2.848 230 D HA 0.028 4.668 4.640 0.000 0.000 0.232 230 D C -0.482 175.830 176.300 0.020 0.000 1.107 230 D CA 0.178 54.199 54.000 0.036 0.000 1.020 230 D CB -0.540 40.288 40.800 0.046 0.000 1.148 230 D HN 0.280 nan 8.370 nan 0.000 0.453 231 L N 0.508 121.729 121.223 -0.004 0.000 2.469 231 L HA 0.457 4.797 4.340 0.000 0.000 0.253 231 L C 1.099 177.938 176.870 -0.051 0.000 1.143 231 L CA -1.058 53.769 54.840 -0.021 0.000 0.804 231 L CB 0.652 42.692 42.059 -0.032 0.000 1.214 231 L HN 0.046 nan 8.230 nan 0.000 0.476 232 A N 0.910 123.681 122.820 -0.083 0.000 2.466 232 A HA 0.372 4.692 4.320 0.000 0.000 0.238 232 A C -0.294 177.197 177.584 -0.155 0.000 1.074 232 A CA -0.282 51.687 52.037 -0.113 0.000 0.774 232 A CB -0.198 18.706 19.000 -0.161 0.000 1.015 232 A HN 0.537 nan 8.150 nan 0.000 0.498 233 L N 2.208 123.349 121.223 -0.137 0.000 2.371 233 L HA 0.307 4.647 4.340 0.000 0.000 0.272 233 L C -2.114 174.645 176.870 -0.184 0.000 1.124 233 L CA -1.822 52.920 54.840 -0.164 0.000 0.816 233 L CB 0.428 42.407 42.059 -0.134 0.000 1.129 233 L HN 0.430 nan 8.230 nan 0.000 0.448 234 P HA 0.108 nan 4.420 nan 0.000 0.269 234 P C -0.709 176.524 177.300 -0.111 0.000 1.209 234 P CA -0.050 62.950 63.100 -0.167 0.000 0.776 234 P CB 1.045 32.649 31.700 -0.160 0.000 0.876 235 S N 0.797 116.462 115.700 -0.058 0.000 2.643 235 S HA 0.366 4.836 4.470 0.000 0.000 0.270 235 S C -0.509 174.107 174.600 0.027 0.000 1.166 235 S CA -0.983 57.201 58.200 -0.027 0.000 0.815 235 S CB 0.702 63.875 63.200 -0.045 0.000 1.139 235 S HN 0.631 nan 8.310 nan 0.000 0.472 236 N N 0.086 118.794 118.700 0.014 0.000 2.667 236 N HA -0.154 4.586 4.740 0.000 0.000 0.263 236 N C -1.214 174.311 175.510 0.024 0.000 1.038 236 N CA 0.666 53.728 53.050 0.021 0.000 0.749 236 N CB -1.051 37.461 38.487 0.042 0.000 0.892 236 N HN 0.625 nan 8.380 nan 0.000 0.546 237 I N 1.725 122.300 120.570 0.008 0.000 2.509 237 I HA 0.366 4.536 4.170 0.000 0.000 0.293 237 I C -0.297 175.793 176.117 -0.046 0.000 1.020 237 I CA -0.941 60.363 61.300 0.006 0.000 1.088 237 I CB 1.869 39.893 38.000 0.039 0.000 1.267 237 I HN 0.072 nan 8.210 nan 0.000 0.430 238 L N 7.718 128.885 121.223 -0.093 0.000 2.325 238 L HA 0.603 4.943 4.340 0.000 0.000 0.281 238 L C -1.062 175.720 176.870 -0.147 0.000 1.004 238 L CA -0.025 54.752 54.840 -0.105 0.000 0.823 238 L CB 1.190 43.188 42.059 -0.102 0.000 1.236 238 L HN 0.410 nan 8.230 nan 0.000 0.415 239 I N 4.651 125.151 120.570 -0.118 0.000 2.359 239 I HA 0.345 4.515 4.170 0.000 0.000 0.284 239 I C -1.008 175.066 176.117 -0.071 0.000 1.018 239 I CA -0.361 60.866 61.300 -0.121 0.000 1.173 239 I CB 1.325 39.237 38.000 -0.145 0.000 1.326 239 I HN 0.551 nan 8.210 nan 0.000 0.462 240 D N 5.809 126.169 120.400 -0.067 0.000 2.471 240 D HA 0.617 5.257 4.640 0.000 0.000 0.245 240 D C 0.233 176.520 176.300 -0.022 0.000 1.116 240 D CA 0.424 54.400 54.000 -0.040 0.000 0.853 240 D CB 1.440 42.206 40.800 -0.057 0.000 1.123 240 D HN 0.784 nan 8.370 nan 0.000 0.540 241 G N 2.018 110.825 108.800 0.010 0.000 2.782 241 G HA2 0.409 4.370 3.960 0.000 0.000 0.228 241 G HA3 0.409 4.370 3.960 0.000 0.000 0.228 241 G C 0.477 175.386 174.900 0.015 0.000 1.372 241 G CA -0.185 44.920 45.100 0.009 0.000 0.862 241 G HN 1.715 nan 8.290 nan 0.000 0.547 242 G N -1.790 106.987 108.800 -0.037 0.000 2.582 242 G HA2 0.544 4.504 3.960 0.000 0.000 0.222 242 G HA3 0.544 4.504 3.960 0.000 0.000 0.222 242 G C 0.026 174.822 174.900 -0.174 0.000 1.311 242 G CA 0.976 45.989 45.100 -0.146 0.000 0.915 242 G HN 3.051 nan 8.290 nan 0.000 0.528 243 A N -1.119 121.439 122.820 -0.436 0.000 2.513 243 A HA 0.744 5.064 4.320 0.000 0.000 0.296 243 A C -1.441 175.835 177.584 -0.513 0.000 1.052 243 A CA -0.411 51.473 52.037 -0.255 0.000 0.714 243 A CB 1.156 20.174 19.000 0.031 0.000 1.279 243 A HN 1.751 nan 8.150 nan 0.000 0.397 244 Y N 2.250 122.620 120.300 0.117 0.000 2.447 244 Y HA 0.587 5.137 4.550 0.000 0.000 0.325 244 Y C -0.245 175.703 175.900 0.080 0.000 0.976 244 Y CA -0.700 57.441 58.100 0.070 0.000 1.280 244 Y CB 0.765 39.246 38.460 0.035 0.000 1.104 244 Y HN 0.743 nan 8.280 nan 0.000 0.486 245 Y N -1.707 118.626 120.300 0.055 0.000 2.677 245 Y HA 0.586 5.136 4.550 0.000 0.000 0.334 245 Y C -0.162 175.833 175.900 0.159 0.000 1.154 245 Y CA -2.153 55.942 58.100 -0.008 0.000 1.070 245 Y CB 1.009 39.241 38.460 -0.380 0.000 1.294 245 Y HN 0.335 nan 8.280 nan 0.000 0.475 246 D N 0.912 121.519 120.400 0.344 0.000 2.692 246 D HA -0.218 4.422 4.640 0.000 0.000 0.233 246 D C -0.958 175.439 176.300 0.162 0.000 1.172 246 D CA 0.955 55.111 54.000 0.260 0.000 0.636 246 D CB -0.963 40.027 40.800 0.317 0.000 1.028 246 D HN 0.647 nan 8.370 nan 0.000 0.419 247 N N -0.691 118.095 118.700 0.143 0.000 2.477 247 N HA 0.477 5.217 4.740 0.000 0.000 0.284 247 N C 1.249 176.826 175.510 0.112 0.000 1.182 247 N CA 0.027 53.151 53.050 0.123 0.000 0.949 247 N CB 1.386 39.953 38.487 0.134 0.000 1.204 247 N HN 0.075 nan 8.380 nan 0.000 0.526 248 A N 1.446 124.325 122.820 0.097 0.000 1.877 248 A HA -0.107 4.213 4.320 0.000 0.000 0.216 248 A C 1.578 179.211 177.584 0.082 0.000 1.186 248 A CA 1.265 53.350 52.037 0.080 0.000 0.620 248 A CB -0.004 19.034 19.000 0.062 0.000 0.822 248 A HN 0.596 nan 8.150 nan 0.000 0.443 249 R N -0.652 119.905 120.500 0.094 0.000 1.961 249 R HA 0.366 4.706 4.340 0.000 0.000 0.114 249 R C -0.387 175.970 176.300 0.096 0.000 1.571 249 R CA -0.507 55.649 56.100 0.093 0.000 1.654 249 R CB -0.555 29.810 30.300 0.108 0.000 1.262 249 R HN 0.295 nan 8.270 nan 0.000 0.547 250 E N 0.080 120.338 120.200 0.097 0.000 2.373 250 E HA 0.152 4.502 4.350 0.000 0.000 0.263 250 E C 0.996 177.651 176.600 0.092 0.000 1.073 250 E CA 0.112 56.560 56.400 0.079 0.000 0.894 250 E CB 0.785 30.518 29.700 0.055 0.000 1.008 250 E HN 0.637 nan 8.360 nan 0.000 0.420 251 G N 0.987 109.835 108.800 0.079 0.000 2.464 251 G HA2 -0.082 3.878 3.960 0.000 0.000 0.214 251 G HA3 -0.082 3.878 3.960 0.000 0.000 0.214 251 G C -0.007 174.907 174.900 0.024 0.000 1.218 251 G CA 0.453 45.615 45.100 0.103 0.000 0.794 251 G HN 0.306 nan 8.290 nan 0.000 0.542 252 V N 0.511 120.392 119.914 -0.055 0.000 2.588 252 V HA 0.569 4.689 4.120 0.000 0.000 0.304 252 V C -1.174 174.876 176.094 -0.072 0.000 1.042 252 V CA -0.762 61.450 62.300 -0.147 0.000 0.877 252 V CB 1.912 33.582 31.823 -0.255 0.000 0.996 252 V HN 0.284 nan 8.190 nan 0.000 0.425 253 L N 6.456 127.638 121.223 -0.069 0.000 2.349 253 L HA 0.647 4.987 4.340 0.000 0.000 0.278 253 L C -0.995 175.840 176.870 -0.058 0.000 0.996 253 L CA -0.061 54.759 54.840 -0.034 0.000 0.825 253 L CB 1.427 43.482 42.059 -0.006 0.000 1.243 253 L HN 0.589 nan 8.230 nan 0.000 0.412 254 L N 5.605 126.807 121.223 -0.035 0.000 2.313 254 L HA 0.515 4.855 4.340 0.000 0.000 0.273 254 L C -0.286 176.552 176.870 -0.054 0.000 1.028 254 L CA -0.461 54.344 54.840 -0.060 0.000 0.871 254 L CB 0.912 42.939 42.059 -0.052 0.000 1.242 254 L HN 0.602 nan 8.230 nan 0.000 0.434 255 K N 4.982 125.305 120.400 -0.128 0.000 2.307 255 K HA 0.535 4.855 4.320 0.000 0.000 0.263 255 K C 0.092 176.435 176.600 -0.429 0.000 0.973 255 K CA -0.613 55.522 56.287 -0.254 0.000 0.846 255 K CB 0.993 33.326 32.500 -0.278 0.000 1.100 255 K HN 0.519 nan 8.250 nan 0.000 0.438 256 M N 2.022 121.295 119.600 -0.545 0.000 2.573 256 M HA -0.243 4.237 4.480 0.000 0.000 0.184 256 M C -0.446 175.593 176.300 -0.435 0.000 0.953 256 M CA 0.849 55.716 55.300 -0.722 0.000 0.592 256 M CB -1.838 30.093 32.600 -1.113 0.000 1.151 256 M HN 0.843 nan 8.290 nan 0.000 0.850 257 T N -0.963 113.432 114.554 -0.264 0.000 2.681 257 T HA 0.880 5.230 4.350 0.000 0.000 0.296 257 T C -1.010 173.630 174.700 -0.100 0.000 1.157 257 T CA 0.248 62.245 62.100 -0.171 0.000 1.025 257 T CB 2.046 70.824 68.868 -0.150 0.000 1.441 257 T HN 0.778 nan 8.240 nan 0.000 0.504 258 S N 0.420 116.076 115.700 -0.073 0.000 2.567 258 S HA 0.521 4.991 4.470 0.000 0.000 0.270 258 S C -0.998 173.581 174.600 -0.035 0.000 1.152 258 S CA 0.011 58.186 58.200 -0.042 0.000 0.835 258 S CB 1.161 64.345 63.200 -0.028 0.000 1.115 258 S HN 1.055 nan 8.310 nan 0.000 0.459 259 D N -0.031 120.355 120.400 -0.024 0.000 2.697 259 D HA -0.119 4.521 4.640 0.000 0.000 0.238 259 D C -0.707 175.579 176.300 -0.022 0.000 1.152 259 D CA 0.849 54.838 54.000 -0.019 0.000 0.666 259 D CB -1.185 39.606 40.800 -0.015 0.000 1.037 259 D HN 0.589 nan 8.370 nan 0.000 0.423 260 I N 0.681 121.234 120.570 -0.028 0.000 2.412 260 I HA 0.348 4.518 4.170 0.000 0.000 0.296 260 I C 0.762 176.858 176.117 -0.036 0.000 0.987 260 I CA -0.293 60.985 61.300 -0.036 0.000 1.180 260 I CB 1.706 39.678 38.000 -0.048 0.000 1.340 260 I HN -0.043 nan 8.210 nan 0.000 0.455 261 T N 6.974 121.502 114.554 -0.043 0.000 2.809 261 T HA 0.508 4.858 4.350 0.000 0.000 0.284 261 T C -0.592 174.076 174.700 -0.054 0.000 0.992 261 T CA -0.386 61.689 62.100 -0.040 0.000 0.957 261 T CB 1.548 70.395 68.868 -0.035 0.000 0.942 261 T HN 0.306 nan 8.240 nan 0.000 0.439 262 L N 5.206 126.400 121.223 -0.048 0.000 2.319 262 L HA 0.604 4.944 4.340 0.000 0.000 0.281 262 L C -0.672 176.184 176.870 -0.024 0.000 1.005 262 L CA -0.114 54.694 54.840 -0.054 0.000 0.828 262 L CB 1.125 43.140 42.059 -0.073 0.000 1.227 262 L HN 0.762 nan 8.230 nan 0.000 0.415 263 Q N 3.202 122.994 119.800 -0.013 0.000 2.377 263 Q HA 0.509 4.849 4.340 0.000 0.000 0.279 263 Q C -0.632 175.378 176.000 0.017 0.000 1.049 263 Q CA -0.911 54.893 55.803 0.002 0.000 0.825 263 Q CB 1.386 30.120 28.738 -0.007 0.000 1.401 263 Q HN 0.580 nan 8.270 nan 0.000 0.404 264 N N -1.340 117.375 118.700 0.024 0.000 2.714 264 N HA -0.223 4.517 4.740 0.000 0.000 0.250 264 N C -0.778 174.761 175.510 0.048 0.000 1.117 264 N CA 1.384 54.452 53.050 0.029 0.000 0.719 264 N CB -1.504 36.991 38.487 0.013 0.000 1.081 264 N HN 0.822 nan 8.380 nan 0.000 0.557 265 A N 0.014 122.879 122.820 0.076 0.000 2.269 265 A HA 0.498 4.818 4.320 0.000 0.000 0.319 265 A C 0.057 177.709 177.584 0.114 0.000 1.110 265 A CA -0.387 51.723 52.037 0.122 0.000 0.847 265 A CB 1.010 20.145 19.000 0.225 0.000 1.161 265 A HN 0.129 nan 8.150 nan 0.000 0.497 266 D N 1.263 121.727 120.400 0.107 0.000 2.441 266 D HA 0.472 5.112 4.640 0.000 0.000 0.231 266 D C -1.220 175.107 176.300 0.045 0.000 1.073 266 D CA 0.041 54.099 54.000 0.098 0.000 0.850 266 D CB 0.536 41.374 40.800 0.063 0.000 1.062 266 D HN 0.379 nan 8.370 nan 0.000 0.524 267 I N 4.975 125.577 120.570 0.053 0.000 2.382 267 I HA 0.285 4.455 4.170 0.000 0.000 0.285 267 I C -0.455 175.601 176.117 -0.102 0.000 1.007 267 I CA -0.630 60.679 61.300 0.015 0.000 1.142 267 I CB 1.216 39.268 38.000 0.088 0.000 1.289 267 I HN 0.430 nan 8.210 nan 0.000 0.453 268 H N 2.751 121.789 119.070 -0.054 0.000 2.948 268 H HA 0.587 5.143 4.556 0.000 0.000 0.315 268 H C 0.422 175.754 175.328 0.007 0.000 1.360 268 H CA -1.044 54.872 56.048 -0.220 0.000 1.125 268 H CB 0.865 30.219 29.762 -0.680 0.000 1.844 268 H HN 0.560 nan 8.280 nan 0.000 0.529 269 G N 0.307 109.263 108.800 0.260 0.000 2.212 269 G HA2 -0.331 3.629 3.960 0.000 0.000 0.267 269 G HA3 -0.331 3.629 3.960 0.000 0.000 0.267 269 G C -0.461 174.557 174.900 0.196 0.000 1.002 269 G CA 0.435 45.677 45.100 0.237 0.000 0.729 269 G HN 0.863 nan 8.290 nan 0.000 0.517 270 N N -0.041 118.752 118.700 0.156 0.000 2.483 270 N HA 0.410 5.150 4.740 0.000 0.000 0.269 270 N C 1.621 177.191 175.510 0.099 0.000 1.209 270 N CA 0.374 53.501 53.050 0.129 0.000 0.969 270 N CB 0.940 39.497 38.487 0.117 0.000 1.173 270 N HN 0.162 nan 8.380 nan 0.000 0.475 271 G N 0.691 109.546 108.800 0.091 0.000 2.480 271 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 271 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 271 G C 0.883 175.820 174.900 0.063 0.000 1.200 271 G CA 0.797 45.941 45.100 0.073 0.000 0.782 271 G HN 0.485 nan 8.290 nan 0.000 0.554 272 S N -0.545 115.193 115.700 0.063 0.000 2.414 272 S HA 0.480 4.951 4.470 0.000 0.000 0.267 272 S C 0.761 175.393 174.600 0.053 0.000 1.165 272 S CA -0.617 57.614 58.200 0.052 0.000 1.028 272 S CB 0.622 63.848 63.200 0.045 0.000 1.154 272 S HN 0.317 nan 8.310 nan 0.000 0.472 273 S N 0.840 116.566 115.700 0.043 0.000 2.576 273 S HA 0.221 4.691 4.470 0.000 0.000 0.272 273 S C 1.562 176.190 174.600 0.048 0.000 1.352 273 S CA -0.078 58.149 58.200 0.045 0.000 1.021 273 S CB 0.478 63.698 63.200 0.033 0.000 0.887 273 S HN 0.797 nan 8.310 nan 0.000 0.542 274 G N 0.810 109.639 108.800 0.049 0.000 2.414 274 G HA2 0.048 4.008 3.960 0.000 0.000 0.215 274 G HA3 0.048 4.008 3.960 0.000 0.000 0.215 274 G C 0.051 174.969 174.900 0.031 0.000 1.188 274 G CA 0.516 45.644 45.100 0.047 0.000 0.783 274 G HN 0.553 nan 8.290 nan 0.000 0.537 275 V N 0.302 120.230 119.914 0.023 0.000 2.443 275 V HA 0.495 4.616 4.120 0.000 0.000 0.293 275 V C -0.460 175.638 176.094 0.007 0.000 1.021 275 V CA -0.891 61.411 62.300 0.003 0.000 0.848 275 V CB 1.805 33.627 31.823 -0.001 0.000 0.998 275 V HN 0.323 nan 8.190 nan 0.000 0.424 276 R N 3.996 124.497 120.500 0.001 0.000 2.360 276 R HA 0.690 5.030 4.340 0.000 0.000 0.318 276 R C -1.569 174.743 176.300 0.019 0.000 0.950 276 R CA -0.395 55.705 56.100 0.001 0.000 0.837 276 R CB 1.788 32.080 30.300 -0.014 0.000 1.165 276 R HN 0.531 nan 8.270 nan 0.000 0.458 277 V N 6.065 125.999 119.914 0.033 0.000 2.383 277 V HA 0.208 4.328 4.120 0.000 0.000 0.275 277 V C -0.562 175.619 176.094 0.145 0.000 1.036 277 V CA -0.289 62.050 62.300 0.064 0.000 0.889 277 V CB 1.059 32.913 31.823 0.052 0.000 0.985 277 V HN 0.703 nan 8.190 nan 0.000 0.459 278 Y N 3.621 123.917 120.300 -0.007 0.000 2.749 278 Y HA 0.501 5.051 4.550 0.000 0.000 0.343 278 Y C 0.951 176.856 175.900 0.007 0.000 1.015 278 Y CA -0.431 57.686 58.100 0.029 0.000 1.270 278 Y CB 0.978 39.461 38.460 0.039 0.000 1.097 278 Y HN 0.891 nan 8.280 nan 0.000 0.571 279 G N 3.524 112.456 108.800 0.220 0.000 2.385 279 G HA2 -0.040 3.920 3.960 0.000 0.000 0.294 279 G HA3 -0.040 3.920 3.960 0.000 0.000 0.294 279 G C -0.591 174.306 174.900 -0.005 0.000 1.070 279 G CA 0.256 45.417 45.100 0.101 0.000 1.172 279 G HN 0.992 nan 8.290 nan 0.000 0.516 280 A N 0.379 123.222 122.820 0.037 0.000 2.475 280 A HA 0.908 5.228 4.320 0.000 0.000 0.301 280 A C -0.261 177.344 177.584 0.034 0.000 1.059 280 A CA -0.551 51.484 52.037 -0.002 0.000 0.710 280 A CB 1.511 20.495 19.000 -0.027 0.000 1.288 280 A HN 0.560 nan 8.150 nan 0.000 0.408 281 Q N 0.387 120.200 119.800 0.021 0.000 2.351 281 Q HA 0.457 4.797 4.340 0.000 0.000 0.273 281 Q C -1.162 174.842 176.000 0.007 0.000 1.077 281 Q CA -0.876 54.942 55.803 0.025 0.000 0.843 281 Q CB 1.687 30.439 28.738 0.024 0.000 1.367 281 Q HN 0.737 nan 8.270 nan 0.000 0.449 282 D N 0.012 120.417 120.400 0.008 0.000 2.708 282 D HA -0.140 4.500 4.640 0.000 0.000 0.236 282 D C -0.876 175.424 176.300 -0.000 0.000 1.146 282 D CA 0.571 54.571 54.000 0.001 0.000 0.662 282 D CB -1.376 39.419 40.800 -0.009 0.000 1.059 282 D HN 0.125 nan 8.370 nan 0.000 0.428 283 V N 0.621 120.538 119.914 0.006 0.000 2.465 283 V HA 0.167 4.288 4.120 0.000 0.000 0.279 283 V C 0.744 176.840 176.094 0.004 0.000 1.045 283 V CA -0.135 62.164 62.300 -0.001 0.000 0.938 283 V CB 1.803 33.626 31.823 0.000 0.000 0.986 283 V HN 0.030 nan 8.190 nan 0.000 0.467 284 Q N 4.468 124.265 119.800 -0.005 0.000 2.341 284 Q HA 0.586 4.926 4.340 0.000 0.000 0.268 284 Q C -1.068 174.928 176.000 -0.006 0.000 1.013 284 Q CA -0.287 55.516 55.803 -0.001 0.000 0.798 284 Q CB 2.313 31.048 28.738 -0.004 0.000 1.253 284 Q HN 0.659 nan 8.270 nan 0.000 0.457 285 I N 5.046 125.618 120.570 0.003 0.000 2.405 285 I HA 0.326 4.496 4.170 0.000 0.000 0.280 285 I C -1.000 175.124 176.117 0.010 0.000 1.027 285 I CA -0.316 60.986 61.300 0.003 0.000 1.161 285 I CB 0.668 38.673 38.000 0.008 0.000 1.300 285 I HN 0.351 nan 8.210 nan 0.000 0.463 286 L N 4.882 126.110 121.223 0.008 0.000 2.362 286 L HA 0.514 4.854 4.340 0.000 0.000 0.271 286 L C 0.019 176.898 176.870 0.017 0.000 1.002 286 L CA -0.988 53.859 54.840 0.012 0.000 0.818 286 L CB 1.572 43.635 42.059 0.006 0.000 1.298 286 L HN 0.493 nan 8.230 nan 0.000 0.420 287 D N 1.015 121.427 120.400 0.020 0.000 2.702 287 D HA -0.187 4.453 4.640 0.000 0.000 0.233 287 D C -0.222 176.098 176.300 0.034 0.000 1.164 287 D CA 0.889 54.903 54.000 0.024 0.000 0.638 287 D CB -0.872 39.938 40.800 0.016 0.000 1.041 287 D HN 0.614 nan 8.370 nan 0.000 0.422 288 N N 0.781 119.507 118.700 0.043 0.000 2.476 288 N HA 0.194 4.934 4.740 0.000 0.000 0.275 288 N C 0.322 175.883 175.510 0.085 0.000 1.190 288 N CA -0.305 52.782 53.050 0.062 0.000 0.977 288 N CB 0.959 39.482 38.487 0.061 0.000 1.200 288 N HN 0.001 nan 8.380 nan 0.000 0.515 289 Q N 1.567 121.439 119.800 0.120 0.000 2.431 289 Q HA 0.446 4.786 4.340 0.000 0.000 0.249 289 Q C -0.627 175.525 176.000 0.253 0.000 1.025 289 Q CA -0.190 55.728 55.803 0.192 0.000 0.835 289 Q CB 0.728 29.591 28.738 0.209 0.000 1.207 289 Q HN 0.493 nan 8.270 nan 0.000 0.490 290 I N 4.315 125.014 120.570 0.215 0.000 2.390 290 I HA 0.296 4.467 4.170 0.000 0.000 0.283 290 I C -0.517 175.712 176.117 0.187 0.000 1.016 290 I CA -0.687 60.697 61.300 0.141 0.000 1.151 290 I CB 0.635 38.691 38.000 0.094 0.000 1.293 290 I HN 0.535 nan 8.210 nan 0.000 0.458 291 H N 2.636 121.779 119.070 0.122 0.000 2.996 291 H HA 0.404 4.960 4.556 0.000 0.000 0.368 291 H C -0.506 174.890 175.328 0.114 0.000 1.185 291 H CA -1.025 55.082 56.048 0.098 0.000 1.160 291 H CB 1.403 31.208 29.762 0.071 0.000 1.820 291 H HN 0.469 nan 8.280 nan 0.000 0.547 292 D N 0.923 121.384 120.400 0.103 0.000 2.699 292 D HA -0.195 4.445 4.640 0.000 0.000 0.239 292 D C -0.613 175.710 176.300 0.038 0.000 1.136 292 D CA 0.585 54.623 54.000 0.063 0.000 0.668 292 D CB -0.444 40.404 40.800 0.079 0.000 1.060 292 D HN 0.692 nan 8.370 nan 0.000 0.429 293 N N -0.091 118.636 118.700 0.046 0.000 2.645 293 N HA 0.531 5.271 4.740 0.000 0.000 0.308 293 N C 0.607 176.151 175.510 0.056 0.000 1.335 293 N CA 0.424 53.508 53.050 0.057 0.000 0.909 293 N CB 0.038 38.559 38.487 0.057 0.000 1.109 293 N HN 0.250 nan 8.380 nan 0.000 0.555 294 A N 0.186 123.040 122.820 0.057 0.000 2.667 294 A HA -0.173 4.147 4.320 0.000 0.000 0.298 294 A C 1.084 178.696 177.584 0.046 0.000 1.483 294 A CA 0.547 52.614 52.037 0.049 0.000 0.738 294 A CB -1.664 17.363 19.000 0.044 0.000 1.067 294 A HN 0.529 nan 8.150 nan 0.000 0.451 295 Q N -1.186 118.647 119.800 0.054 0.000 2.269 295 Q HA 0.179 4.519 4.340 0.000 0.000 0.201 295 Q C 1.877 177.904 176.000 0.044 0.000 0.946 295 Q CA 1.563 57.397 55.803 0.051 0.000 0.877 295 Q CB -0.018 28.759 28.738 0.064 0.000 0.963 295 Q HN 1.459 nan 8.270 nan 0.000 0.472 296 A N -0.783 122.064 122.820 0.045 0.000 2.545 296 A HA 0.645 4.965 4.320 0.000 0.000 0.263 296 A C 0.272 177.877 177.584 0.034 0.000 1.202 296 A CA 0.388 52.448 52.037 0.039 0.000 0.959 296 A CB 0.588 19.614 19.000 0.043 0.000 1.124 296 A HN 0.131 nan 8.150 nan 0.000 0.543 297 A N -1.009 121.831 122.820 0.034 0.000 2.612 297 A HA 0.697 5.017 4.320 0.000 0.000 0.293 297 A C -0.362 177.239 177.584 0.028 0.000 1.075 297 A CA 0.050 52.105 52.037 0.030 0.000 0.680 297 A CB 0.303 19.322 19.000 0.031 0.000 1.279 297 A HN 1.342 nan 8.150 nan 0.000 0.411 298 A N 1.069 123.904 122.820 0.024 0.000 2.666 298 A HA 0.556 4.876 4.320 0.000 0.000 0.312 298 A C 0.237 177.843 177.584 0.036 0.000 1.471 298 A CA 0.326 52.376 52.037 0.021 0.000 1.134 298 A CB -1.272 17.736 19.000 0.013 0.000 1.129 298 A HN 2.188 nan 8.150 nan 0.000 0.539 299 V N -0.284 119.657 119.914 0.045 0.000 3.160 299 V HA 0.843 4.963 4.120 0.000 0.000 0.310 299 V C -2.981 173.165 176.094 0.088 0.000 1.181 299 V CA -2.515 59.823 62.300 0.064 0.000 1.047 299 V CB 2.223 34.074 31.823 0.046 0.000 1.068 299 V HN 0.510 nan 8.190 nan 0.000 0.441 300 P HA 0.407 nan 4.420 nan 0.000 0.281 300 P C 0.073 177.432 177.300 0.099 0.000 1.264 300 P CA -0.106 63.084 63.100 0.151 0.000 0.824 300 P CB 1.581 33.402 31.700 0.202 0.000 1.092 301 E N 0.000 120.260 120.200 0.100 0.000 2.077 301 E HA -0.011 4.339 4.350 0.000 0.000 0.193 301 E C 0.248 176.888 176.600 0.066 0.000 0.989 301 E CA 1.363 57.810 56.400 0.078 0.000 0.800 301 E CB -0.221 29.529 29.700 0.084 0.000 0.746 301 E HN 0.236 nan 8.360 nan 0.000 0.452 302 V N 2.391 122.346 119.914 0.068 0.000 2.380 302 V HA 0.206 4.326 4.120 0.000 0.000 0.286 302 V C -0.463 175.656 176.094 0.043 0.000 1.015 302 V CA -0.789 61.541 62.300 0.049 0.000 0.834 302 V CB 1.522 33.373 31.823 0.047 0.000 1.009 302 V HN 0.023 nan 8.190 nan 0.000 0.428 303 L N 6.759 127.999 121.223 0.028 0.000 2.307 303 L HA 0.699 5.039 4.340 0.000 0.000 0.282 303 L C -0.783 176.092 176.870 0.008 0.000 1.051 303 L CA 0.022 54.868 54.840 0.012 0.000 0.804 303 L CB 1.282 43.334 42.059 -0.011 0.000 1.197 303 L HN 0.548 nan 8.230 nan 0.000 0.431 304 L N 6.020 127.250 121.223 0.012 0.000 2.376 304 L HA 0.619 4.959 4.340 0.000 0.000 0.275 304 L C -0.804 176.092 176.870 0.043 0.000 0.987 304 L CA -0.471 54.391 54.840 0.037 0.000 0.828 304 L CB 1.679 43.766 42.059 0.047 0.000 1.249 304 L HN 0.783 nan 8.230 nan 0.000 0.409 305 Q N 1.528 121.375 119.800 0.079 0.000 2.534 305 Q HA 0.615 4.955 4.340 0.000 0.000 0.290 305 Q C -1.487 174.651 176.000 0.230 0.000 0.991 305 Q CA -0.948 54.922 55.803 0.111 0.000 0.783 305 Q CB 2.047 30.805 28.738 0.032 0.000 1.470 305 Q HN 0.378 nan 8.270 nan 0.000 0.406 306 S N 0.413 116.243 115.700 0.216 0.000 2.654 306 S HA 0.602 5.072 4.470 0.000 0.000 0.283 306 S C -1.411 173.301 174.600 0.186 0.000 1.180 306 S CA -0.591 57.723 58.200 0.190 0.000 1.021 306 S CB 0.506 63.795 63.200 0.148 0.000 1.018 306 S HN 0.449 nan 8.310 nan 0.000 0.532 307 F N 2.482 122.335 119.950 -0.161 0.000 2.402 307 F HA 0.301 4.828 4.527 0.000 0.000 0.355 307 F C -0.207 175.344 175.800 -0.415 0.000 1.123 307 F CA -0.815 56.988 58.000 -0.328 0.000 1.021 307 F CB 0.808 39.475 39.000 -0.555 0.000 1.160 307 F HN 0.406 nan 8.300 nan 0.000 0.451 308 D N 4.462 124.394 120.400 -0.781 0.000 2.313 308 D HA 0.097 4.737 4.640 0.000 0.000 0.239 308 D C -0.534 175.522 176.300 -0.407 0.000 1.142 308 D CA 0.253 53.914 54.000 -0.564 0.000 0.847 308 D CB 1.237 41.900 40.800 -0.228 0.000 1.082 308 D HN 0.709 nan 8.370 nan 0.000 0.480 309 D N 1.567 121.933 120.400 -0.056 0.000 2.563 309 D HA -0.015 4.625 4.640 0.000 0.000 0.237 309 D C 1.495 177.840 176.300 0.074 0.000 1.282 309 D CA 0.144 54.217 54.000 0.122 0.000 0.816 309 D CB 0.500 41.573 40.800 0.455 0.000 1.066 309 D HN 0.385 nan 8.370 nan 0.000 0.501 310 T N -2.756 111.830 114.554 0.054 0.000 3.025 310 T HA -0.036 4.314 4.350 0.000 0.000 0.270 310 T C 1.435 176.158 174.700 0.040 0.000 1.126 310 T CA 0.935 63.069 62.100 0.057 0.000 1.105 310 T CB 0.068 68.990 68.868 0.091 0.000 0.884 310 T HN 0.090 nan 8.240 nan 0.000 0.522 311 A N -0.064 122.776 122.820 0.034 0.000 2.571 311 A HA 0.756 5.076 4.320 0.000 0.000 0.274 311 A C 1.065 178.672 177.584 0.039 0.000 1.196 311 A CA -0.075 51.979 52.037 0.028 0.000 0.957 311 A CB 0.149 19.160 19.000 0.017 0.000 1.150 311 A HN 0.622 nan 8.150 nan 0.000 0.539 312 G N -2.231 106.606 108.800 0.061 0.000 2.971 312 G HA2 0.499 4.459 3.960 0.000 0.000 0.235 312 G HA3 0.499 4.459 3.960 0.000 0.000 0.235 312 G C 1.176 176.125 174.900 0.083 0.000 1.351 312 G CA 0.218 45.368 45.100 0.084 0.000 1.039 312 G HN 0.547 nan 8.290 nan 0.000 0.563 313 A N -0.176 122.699 122.820 0.091 0.000 1.909 313 A HA -0.195 4.125 4.320 0.000 0.000 0.221 313 A C 2.636 180.264 177.584 0.073 0.000 1.223 313 A CA 3.886 55.968 52.037 0.075 0.000 0.658 313 A CB -1.115 17.928 19.000 0.072 0.000 0.831 313 A HN 1.420 nan 8.150 nan 0.000 0.462 314 S N -2.505 113.257 115.700 0.103 0.000 2.458 314 S HA 0.355 4.825 4.470 0.000 0.000 0.223 314 S C 1.672 176.290 174.600 0.029 0.000 1.019 314 S CA 1.206 59.452 58.200 0.076 0.000 0.937 314 S CB -0.362 62.914 63.200 0.126 0.000 0.788 314 S HN 2.135 nan 8.310 nan 0.000 0.511 315 G N 0.795 109.618 108.800 0.039 0.000 2.168 315 G HA2 -0.243 3.717 3.960 0.000 0.000 0.263 315 G HA3 -0.243 3.717 3.960 0.000 0.000 0.263 315 G C 0.181 175.071 174.900 -0.015 0.000 0.977 315 G CA 0.673 45.784 45.100 0.018 0.000 0.659 315 G HN 0.673 nan 8.290 nan 0.000 0.533 316 T N -0.437 114.071 114.554 -0.077 0.000 2.928 316 T HA 0.494 4.844 4.350 0.000 0.000 0.284 316 T C -0.595 173.981 174.700 -0.207 0.000 1.008 316 T CA -0.271 61.698 62.100 -0.218 0.000 1.057 316 T CB 1.760 70.321 68.868 -0.512 0.000 1.018 316 T HN 0.296 nan 8.240 nan 0.000 0.493 317 Y N 2.466 122.615 120.300 -0.252 0.000 2.491 317 Y HA 0.379 4.929 4.550 0.000 0.000 0.334 317 Y C -1.015 174.802 175.900 -0.140 0.000 0.969 317 Y CA -1.138 56.889 58.100 -0.122 0.000 1.241 317 Y CB 0.073 38.497 38.460 -0.061 0.000 1.105 317 Y HN 0.593 nan 8.280 nan 0.000 0.503 318 Y N 4.068 124.269 120.300 -0.164 0.000 2.584 318 Y HA 0.155 4.705 4.550 0.000 0.000 0.351 318 Y C 0.699 176.570 175.900 -0.049 0.000 1.030 318 Y CA -0.113 57.952 58.100 -0.059 0.000 1.332 318 Y CB 0.364 38.795 38.460 -0.048 0.000 1.148 318 Y HN 0.456 nan 8.280 nan 0.000 0.528 319 T N 3.079 117.752 114.554 0.198 0.000 2.727 319 T HA 0.106 4.456 4.350 0.000 0.000 0.298 319 T C 0.328 175.132 174.700 0.173 0.000 0.942 319 T CA -0.661 61.574 62.100 0.225 0.000 0.997 319 T CB 0.216 69.234 68.868 0.250 0.000 0.917 319 T HN 0.499 nan 8.240 nan 0.000 0.487 320 T N 5.814 120.468 114.554 0.165 0.000 2.793 320 T HA 0.276 4.626 4.350 0.000 0.000 0.289 320 T C 0.048 174.831 174.700 0.138 0.000 0.956 320 T CA 0.170 62.351 62.100 0.136 0.000 1.177 320 T CB -0.323 68.625 68.868 0.133 0.000 0.897 320 T HN 0.341 nan 8.240 nan 0.000 0.533 321 L N 3.644 124.934 121.223 0.111 0.000 2.371 321 L HA 0.502 4.842 4.340 0.000 0.000 0.262 321 L C 0.522 177.443 176.870 0.086 0.000 1.006 321 L CA -1.253 53.657 54.840 0.116 0.000 0.818 321 L CB 1.595 43.688 42.059 0.057 0.000 1.354 321 L HN 0.565 nan 8.230 nan 0.000 0.415 322 N N 0.696 119.471 118.700 0.124 0.000 2.696 322 N HA -0.158 4.582 4.740 0.000 0.000 0.256 322 N C -0.898 174.655 175.510 0.072 0.000 1.031 322 N CA 0.716 53.819 53.050 0.089 0.000 0.730 322 N CB -0.546 37.941 38.487 0.001 0.000 0.894 322 N HN 0.690 nan 8.380 nan 0.000 0.544 323 T N 1.652 116.259 114.554 0.089 0.000 2.743 323 T HA 0.238 4.588 4.350 0.000 0.000 0.293 323 T C 0.540 175.274 174.700 0.058 0.000 0.945 323 T CA -0.484 61.654 62.100 0.063 0.000 1.030 323 T CB 1.110 70.017 68.868 0.064 0.000 0.912 323 T HN 0.293 nan 8.240 nan 0.000 0.483 324 R N 3.953 124.477 120.500 0.041 0.000 2.239 324 R HA 0.451 4.791 4.340 0.000 0.000 0.332 324 R C -0.850 175.467 176.300 0.029 0.000 0.988 324 R CA -0.506 55.616 56.100 0.037 0.000 0.859 324 R CB 0.107 30.425 30.300 0.029 0.000 1.148 324 R HN 0.619 nan 8.270 nan 0.000 0.482 325 I N 3.831 124.420 120.570 0.031 0.000 2.337 325 I HA 0.265 4.435 4.170 0.000 0.000 0.285 325 I C -0.293 175.839 176.117 0.026 0.000 1.041 325 I CA -0.286 61.031 61.300 0.028 0.000 1.199 325 I CB 1.359 39.378 38.000 0.031 0.000 1.370 325 I HN 0.542 nan 8.210 nan 0.000 0.470 326 E N 4.632 124.846 120.200 0.023 0.000 2.234 326 E HA 0.510 4.860 4.350 0.000 0.000 0.266 326 E C 0.627 177.239 176.600 0.020 0.000 0.877 326 E CA -0.480 55.933 56.400 0.021 0.000 0.758 326 E CB 1.780 31.491 29.700 0.018 0.000 1.170 326 E HN 0.746 nan 8.360 nan 0.000 0.415 327 G N 3.606 112.419 108.800 0.021 0.000 2.179 327 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 327 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 327 G C -0.159 174.756 174.900 0.025 0.000 1.010 327 G CA 0.341 45.453 45.100 0.020 0.000 0.736 327 G HN 0.606 nan 8.290 nan 0.000 0.513 328 N N -0.248 118.470 118.700 0.031 0.000 2.434 328 N HA 0.461 5.201 4.740 0.000 0.000 0.266 328 N C -0.425 175.111 175.510 0.043 0.000 1.223 328 N CA 0.255 53.330 53.050 0.040 0.000 0.972 328 N CB 0.764 39.278 38.487 0.046 0.000 1.207 328 N HN 0.072 nan 8.380 nan 0.000 0.525 329 T N 1.312 115.899 114.554 0.055 0.000 2.977 329 T HA 0.416 4.766 4.350 0.000 0.000 0.346 329 T C 0.165 174.914 174.700 0.083 0.000 1.140 329 T CA -0.389 61.743 62.100 0.053 0.000 1.040 329 T CB -0.006 68.884 68.868 0.037 0.000 1.046 329 T HN 0.270 nan 8.240 nan 0.000 0.494 330 I N 2.690 123.307 120.570 0.078 0.000 2.312 330 I HA 0.475 4.645 4.170 0.000 0.000 0.290 330 I C 0.428 176.603 176.117 0.096 0.000 1.008 330 I CA -0.400 60.958 61.300 0.097 0.000 1.226 330 I CB 1.328 39.377 38.000 0.082 0.000 1.371 330 I HN 0.449 nan 8.210 nan 0.000 0.468 331 S N 4.249 120.028 115.700 0.132 0.000 2.513 331 S HA 0.820 5.290 4.470 0.000 0.000 0.299 331 S C -0.238 174.433 174.600 0.118 0.000 1.087 331 S CA -0.506 57.763 58.200 0.114 0.000 1.012 331 S CB 1.641 64.912 63.200 0.119 0.000 1.044 331 S HN 0.726 nan 8.310 nan 0.000 0.485 332 G N 1.629 110.477 108.800 0.080 0.000 2.521 332 G HA2 0.611 4.572 3.960 0.000 0.000 0.323 332 G HA3 0.611 4.572 3.960 0.000 0.000 0.323 332 G C -0.071 174.863 174.900 0.057 0.000 1.211 332 G CA -0.358 44.782 45.100 0.067 0.000 0.979 332 G HN 1.050 nan 8.290 nan 0.000 0.490 333 S N -1.122 114.605 115.700 0.046 0.000 2.718 333 S HA 0.614 5.084 4.470 0.000 0.000 0.292 333 S C 1.778 176.391 174.600 0.021 0.000 1.125 333 S CA 0.359 58.580 58.200 0.036 0.000 1.013 333 S CB 1.245 64.467 63.200 0.037 0.000 1.192 333 S HN 1.312 nan 8.310 nan 0.000 0.535 334 A N 1.182 124.012 122.820 0.016 0.000 1.940 334 A HA -0.092 4.228 4.320 0.000 0.000 0.219 334 A C 1.937 179.522 177.584 0.001 0.000 1.176 334 A CA 1.543 53.584 52.037 0.006 0.000 0.631 334 A CB -1.171 17.832 19.000 0.006 0.000 0.814 334 A HN 0.822 nan 8.150 nan 0.000 0.446 335 N N 0.492 119.197 118.700 0.008 0.000 2.446 335 N HA -0.010 4.730 4.740 0.000 0.000 0.179 335 N C -0.006 175.504 175.510 0.001 0.000 1.054 335 N CA 0.338 53.392 53.050 0.005 0.000 0.905 335 N CB -0.114 38.383 38.487 0.017 0.000 0.973 335 N HN 0.242 nan 8.380 nan 0.000 0.448 336 S N 1.177 116.882 115.700 0.008 0.000 2.589 336 S HA -0.013 4.457 4.470 0.000 0.000 0.306 336 S C 1.685 176.267 174.600 -0.030 0.000 1.221 336 S CA -0.082 58.126 58.200 0.013 0.000 1.159 336 S CB 0.593 63.813 63.200 0.033 0.000 0.990 336 S HN 0.422 nan 8.310 nan 0.000 0.514 337 T N 1.756 116.285 114.554 -0.042 0.000 2.746 337 T HA -0.052 4.298 4.350 0.000 0.000 0.267 337 T C 0.269 174.712 174.700 -0.427 0.000 1.039 337 T CA 1.022 62.995 62.100 -0.212 0.000 1.142 337 T CB -0.341 68.453 68.868 -0.122 0.000 0.866 337 T HN 0.557 nan 8.240 nan 0.000 0.444 338 Y N -1.371 118.949 120.300 0.032 0.000 2.677 338 Y HA 0.649 5.199 4.550 0.000 0.000 0.334 338 Y C 1.472 177.392 175.900 0.034 0.000 1.154 338 Y CA -0.994 57.126 58.100 0.033 0.000 1.070 338 Y CB 0.936 39.418 38.460 0.038 0.000 1.294 338 Y HN -0.042 nan 8.280 nan 0.000 0.475 339 G N 0.397 109.338 108.800 0.235 0.000 2.439 339 G HA2 0.166 4.126 3.960 0.000 0.000 0.212 339 G HA3 0.166 4.126 3.960 0.000 0.000 0.212 339 G C 0.009 174.985 174.900 0.125 0.000 1.199 339 G CA 0.416 45.601 45.100 0.141 0.000 0.807 339 G HN 0.386 nan 8.290 nan 0.000 0.537 340 I N 0.169 120.806 120.570 0.112 0.000 2.512 340 I HA 0.366 4.536 4.170 0.000 0.000 0.287 340 I C -1.062 175.048 176.117 -0.012 0.000 1.069 340 I CA -0.539 60.794 61.300 0.056 0.000 1.056 340 I CB 2.380 40.404 38.000 0.039 0.000 1.229 340 I HN 0.134 nan 8.210 nan 0.000 0.429 341 Q N 6.162 125.935 119.800 -0.045 0.000 2.305 341 Q HA 0.470 4.810 4.340 0.000 0.000 0.271 341 Q C -1.531 174.430 176.000 -0.065 0.000 1.046 341 Q CA -0.641 55.057 55.803 -0.174 0.000 0.798 341 Q CB 2.746 31.278 28.738 -0.343 0.000 1.286 341 Q HN 0.654 nan 8.270 nan 0.000 0.435 342 E N 2.312 122.498 120.200 -0.023 0.000 2.222 342 E HA 0.458 4.808 4.350 0.000 0.000 0.272 342 E C -0.645 175.984 176.600 0.048 0.000 0.982 342 E CA -0.992 55.436 56.400 0.046 0.000 0.842 342 E CB 1.320 31.082 29.700 0.102 0.000 1.144 342 E HN 0.328 nan 8.360 nan 0.000 0.397 343 R N 1.446 121.935 120.500 -0.018 0.000 2.532 343 R HA 0.222 4.562 4.340 0.000 0.000 0.272 343 R C -0.043 176.096 176.300 -0.269 0.000 1.032 343 R CA -0.815 55.194 56.100 -0.151 0.000 1.089 343 R CB 0.343 30.588 30.300 -0.093 0.000 1.098 343 R HN 0.407 nan 8.270 nan 0.000 0.526 344 N N 2.299 120.623 118.700 -0.627 0.000 3.124 344 N HA -0.018 4.722 4.740 0.000 0.000 0.284 344 N C -0.810 174.581 175.510 -0.197 0.000 1.209 344 N CA -0.006 52.679 53.050 -0.609 0.000 1.149 344 N CB -0.058 37.824 38.487 -1.008 0.000 1.434 344 N HN 0.407 nan 8.380 nan 0.000 0.529 345 D N -0.331 120.044 120.400 -0.041 0.000 2.636 345 D HA 0.231 4.871 4.640 0.000 0.000 0.270 345 D C 1.040 177.455 176.300 0.191 0.000 1.430 345 D CA -0.019 54.033 54.000 0.086 0.000 0.796 345 D CB -0.222 40.647 40.800 0.115 0.000 1.117 345 D HN 0.296 nan 8.370 nan 0.000 0.480 346 G N -0.084 108.797 108.800 0.136 0.000 2.232 346 G HA2 -0.257 3.703 3.960 0.000 0.000 0.226 346 G HA3 -0.257 3.703 3.960 0.000 0.000 0.226 346 G C 0.494 175.506 174.900 0.187 0.000 0.996 346 G CA -0.014 45.187 45.100 0.169 0.000 0.626 346 G HN 0.391 nan 8.290 nan 0.000 0.509 347 T N 2.066 116.723 114.554 0.172 0.000 2.866 347 T HA 0.440 4.790 4.350 0.000 0.000 0.293 347 T C -0.131 174.669 174.700 0.166 0.000 1.005 347 T CA 1.259 63.457 62.100 0.163 0.000 1.162 347 T CB 1.071 70.017 68.868 0.130 0.000 0.968 347 T HN 0.417 nan 8.240 nan 0.000 0.530 348 D N 0.573 121.089 120.400 0.193 0.000 2.664 348 D HA 0.259 4.899 4.640 0.000 0.000 0.292 348 D C -0.639 175.826 176.300 0.275 0.000 1.214 348 D CA -0.840 53.287 54.000 0.211 0.000 0.932 348 D CB 0.759 41.725 40.800 0.278 0.000 1.420 348 D HN 0.557 nan 8.370 nan 0.000 0.471 349 Y N -0.720 119.652 120.300 0.119 0.000 3.168 349 Y HA -0.235 4.316 4.550 0.000 0.000 0.207 349 Y C 0.223 176.162 175.900 0.064 0.000 1.280 349 Y CA 0.537 58.689 58.100 0.088 0.000 1.235 349 Y CB -1.545 36.940 38.460 0.041 0.000 1.370 349 Y HN -0.020 nan 8.280 nan 0.000 0.537 350 S N -0.275 115.509 115.700 0.140 0.000 2.586 350 S HA 0.584 5.054 4.470 0.000 0.000 0.274 350 S C 0.410 175.057 174.600 0.079 0.000 1.281 350 S CA -0.744 57.517 58.200 0.102 0.000 1.035 350 S CB 1.620 64.863 63.200 0.072 0.000 0.962 350 S HN 0.249 nan 8.310 nan 0.000 0.512 351 S N 2.795 118.537 115.700 0.070 0.000 2.669 351 S HA 0.370 4.840 4.470 0.000 0.000 0.315 351 S C -0.561 174.062 174.600 0.039 0.000 1.106 351 S CA -0.649 57.583 58.200 0.054 0.000 1.107 351 S CB 0.198 63.435 63.200 0.061 0.000 0.990 351 S HN 0.505 nan 8.310 nan 0.000 0.471 352 L N 5.187 126.428 121.223 0.030 0.000 2.315 352 L HA 0.463 4.803 4.340 0.000 0.000 0.278 352 L C -0.635 176.249 176.870 0.023 0.000 1.088 352 L CA -0.397 54.458 54.840 0.026 0.000 0.899 352 L CB -0.179 41.893 42.059 0.021 0.000 1.277 352 L HN 0.427 nan 8.230 nan 0.000 0.431 353 I N 1.912 122.496 120.570 0.024 0.000 2.412 353 I HA 0.221 4.391 4.170 0.000 0.000 0.296 353 I C 0.682 176.811 176.117 0.019 0.000 0.987 353 I CA -0.485 60.827 61.300 0.021 0.000 1.180 353 I CB 1.352 39.364 38.000 0.021 0.000 1.340 353 I HN 0.534 nan 8.210 nan 0.000 0.455 354 D N 3.543 123.953 120.400 0.017 0.000 2.706 354 D HA -0.204 4.436 4.640 0.000 0.000 0.230 354 D C -0.039 176.272 176.300 0.019 0.000 1.184 354 D CA 0.821 54.831 54.000 0.016 0.000 0.628 354 D CB -0.684 40.124 40.800 0.014 0.000 1.019 354 D HN 0.562 nan 8.370 nan 0.000 0.415 355 N N 1.363 120.076 118.700 0.022 0.000 2.456 355 N HA 0.198 4.938 4.740 0.000 0.000 0.288 355 N C -0.399 175.127 175.510 0.026 0.000 1.059 355 N CA -0.297 52.769 53.050 0.027 0.000 0.946 355 N CB 1.176 39.682 38.487 0.031 0.000 1.150 355 N HN -0.039 nan 8.380 nan 0.000 0.479 356 D N 2.015 122.432 120.400 0.028 0.000 2.443 356 D HA 0.321 4.961 4.640 0.000 0.000 0.221 356 D C 0.315 176.635 176.300 0.034 0.000 1.097 356 D CA -0.235 53.780 54.000 0.026 0.000 0.865 356 D CB 0.864 41.676 40.800 0.020 0.000 1.034 356 D HN 0.267 nan 8.370 nan 0.000 0.511 357 I N 1.052 121.643 120.570 0.036 0.000 2.566 357 I HA 0.817 4.987 4.170 0.000 0.000 0.303 357 I C 0.455 176.595 176.117 0.038 0.000 0.983 357 I CA -0.917 60.410 61.300 0.044 0.000 1.235 357 I CB 1.026 39.057 38.000 0.052 0.000 1.386 357 I HN 0.350 nan 8.210 nan 0.000 0.494 358 A N 2.481 125.326 122.820 0.041 0.000 2.550 358 A HA 0.565 4.885 4.320 0.000 0.000 0.295 358 A C 0.105 177.709 177.584 0.033 0.000 1.001 358 A CA -0.075 51.981 52.037 0.031 0.000 0.660 358 A CB 0.434 19.447 19.000 0.022 0.000 1.308 358 A HN 1.552 nan 8.150 nan 0.000 0.426 359 G N -1.219 107.595 108.800 0.023 0.000 2.153 359 G HA2 0.141 4.101 3.960 0.000 0.000 0.252 359 G HA3 0.141 4.101 3.960 0.000 0.000 0.252 359 G C 0.549 175.461 174.900 0.021 0.000 0.994 359 G CA 0.850 45.963 45.100 0.022 0.000 0.698 359 G HN 2.303 nan 8.290 nan 0.000 0.521 360 V N -3.786 116.139 119.914 0.019 0.000 2.919 360 V HA 0.704 4.824 4.120 0.000 0.000 0.316 360 V C 1.307 177.387 176.094 -0.024 0.000 1.077 360 V CA -0.146 62.158 62.300 0.007 0.000 0.977 360 V CB 1.607 33.450 31.823 0.034 0.000 1.039 360 V HN 0.152 nan 8.190 nan 0.000 0.441 361 Q N 0.084 119.841 119.800 -0.072 0.000 2.096 361 Q HA -0.041 4.299 4.340 0.000 0.000 0.204 361 Q C -0.024 175.905 176.000 -0.117 0.000 0.982 361 Q CA 1.516 57.252 55.803 -0.112 0.000 0.850 361 Q CB 0.038 28.669 28.738 -0.179 0.000 0.901 361 Q HN 0.739 nan 8.270 nan 0.000 0.422 362 Q N -2.095 117.623 119.800 -0.137 0.000 2.309 362 Q HA 0.215 4.555 4.340 0.000 0.000 0.273 362 Q C -2.218 173.863 176.000 0.136 0.000 1.040 362 Q CA -1.866 53.926 55.803 -0.019 0.000 0.834 362 Q CB 1.750 30.456 28.738 -0.054 0.000 1.345 362 Q HN -0.141 nan 8.270 nan 0.000 0.414 363 P HA -0.051 nan 4.420 nan 0.000 0.210 363 P C -0.053 177.348 177.300 0.169 0.000 1.185 363 P CA 1.428 64.605 63.100 0.127 0.000 0.924 363 P CB 0.380 32.127 31.700 0.078 0.000 0.786 364 I N -2.399 118.260 120.570 0.148 0.000 2.722 364 I HA 0.342 4.512 4.170 0.000 0.000 0.295 364 I C -0.590 175.506 176.117 -0.035 0.000 1.161 364 I CA -0.784 60.549 61.300 0.055 0.000 1.032 364 I CB 2.688 40.698 38.000 0.017 0.000 1.244 364 I HN -0.164 nan 8.210 nan 0.000 0.421 365 Q N 6.273 125.938 119.800 -0.226 0.000 2.290 365 Q HA 0.638 4.978 4.340 0.000 0.000 0.269 365 Q C -2.068 173.816 176.000 -0.193 0.000 1.016 365 Q CA -0.534 55.086 55.803 -0.306 0.000 0.754 365 Q CB 1.783 30.120 28.738 -0.668 0.000 1.247 365 Q HN 0.598 nan 8.270 nan 0.000 0.451 366 L N 3.844 124.955 121.223 -0.187 0.000 2.334 366 L HA 0.444 4.784 4.340 0.000 0.000 0.276 366 L C -0.584 176.152 176.870 -0.224 0.000 1.014 366 L CA -0.550 54.220 54.840 -0.116 0.000 0.815 366 L CB 1.279 43.281 42.059 -0.095 0.000 1.268 366 L HN 0.823 nan 8.230 nan 0.000 0.428 367 Y N 0.527 120.798 120.300 -0.049 0.000 2.652 367 Y HA 0.202 4.752 4.550 0.000 0.000 0.275 367 Y C 1.706 177.589 175.900 -0.027 0.000 1.133 367 Y CA -0.140 57.940 58.100 -0.034 0.000 1.246 367 Y CB 0.430 38.880 38.460 -0.018 0.000 1.334 367 Y HN 0.654 nan 8.280 nan 0.000 0.493 368 G N 2.667 111.549 108.800 0.136 0.000 2.195 368 G HA2 0.062 4.022 3.960 0.000 0.000 0.264 368 G HA3 0.062 4.022 3.960 0.000 0.000 0.264 368 G C -1.965 172.918 174.900 -0.029 0.000 1.148 368 G CA -0.606 44.545 45.100 0.084 0.000 1.023 368 G HN 0.144 nan 8.290 nan 0.000 0.429 369 P HA -0.093 nan 4.420 nan 0.000 0.226 369 P C 0.657 177.625 177.300 -0.553 0.000 1.146 369 P CA 1.190 64.106 63.100 -0.307 0.000 0.773 369 P CB 0.210 31.695 31.700 -0.358 0.000 0.772 370 H N -3.472 115.430 119.070 -0.280 0.000 2.705 370 H HA 0.252 4.808 4.556 0.000 0.000 0.269 370 H C 0.610 175.723 175.328 -0.359 0.000 0.998 370 H CA -0.076 55.679 56.048 -0.488 0.000 1.193 370 H CB -0.016 29.009 29.762 -1.229 0.000 1.485 370 H HN -0.066 nan 8.280 nan 0.000 0.521 371 S N 1.256 116.883 115.700 -0.122 0.000 2.573 371 S HA 0.261 4.731 4.470 0.000 0.000 0.277 371 S C 0.686 175.255 174.600 -0.051 0.000 1.346 371 S CA 0.255 58.427 58.200 -0.046 0.000 1.034 371 S CB 0.688 63.881 63.200 -0.012 0.000 0.879 371 S HN 0.564 nan 8.310 nan 0.000 0.528 372 T N -1.458 113.086 114.554 -0.017 0.000 2.838 372 T HA 0.776 5.126 4.350 0.000 0.000 0.292 372 T C -0.978 173.721 174.700 -0.002 0.000 1.113 372 T CA -0.796 61.295 62.100 -0.015 0.000 1.008 372 T CB 1.116 69.983 68.868 -0.003 0.000 1.259 372 T HN 0.342 nan 8.240 nan 0.000 0.520 373 V N 1.409 121.321 119.914 -0.003 0.000 2.808 373 V HA 0.833 4.953 4.120 0.000 0.000 0.308 373 V C -0.538 175.559 176.094 0.005 0.000 1.099 373 V CA -0.598 61.704 62.300 0.003 0.000 0.920 373 V CB 1.830 33.651 31.823 -0.003 0.000 1.014 373 V HN 1.441 nan 8.190 nan 0.000 0.425 374 S N 1.748 117.453 115.700 0.010 0.000 2.656 374 S HA 1.032 5.502 4.470 0.000 0.000 0.273 374 S C -0.329 174.277 174.600 0.011 0.000 1.168 374 S CA -0.298 57.907 58.200 0.010 0.000 0.817 374 S CB 2.009 65.216 63.200 0.012 0.000 1.146 374 S HN 2.425 nan 8.310 nan 0.000 0.475 375 G N 0.235 109.041 108.800 0.009 0.000 2.428 375 G HA2 0.249 4.209 3.960 0.000 0.000 0.681 375 G HA3 0.249 4.209 3.960 0.000 0.000 0.681 375 G C -1.503 173.402 174.900 0.008 0.000 1.340 375 G CA -1.061 44.044 45.100 0.009 0.000 0.915 375 G HN 0.740 nan 8.290 nan 0.000 0.645 376 E N 1.496 121.700 120.200 0.007 0.000 2.452 376 E HA 0.213 4.563 4.350 0.000 0.000 0.261 376 E C -0.775 175.828 176.600 0.006 0.000 0.987 376 E CA -0.396 56.007 56.400 0.006 0.000 0.926 376 E CB 0.452 30.155 29.700 0.005 0.000 0.934 376 E HN 0.559 nan 8.360 nan 0.000 0.452 377 P HA 0.000 nan 4.420 nan 0.000 0.216 377 P CA 0.000 63.103 63.100 0.005 0.000 0.800 377 P CB 0.000 31.702 31.700 0.003 0.000 0.726