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 2g20_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSVILTNYMD TQYYGEIGIG TPPQTFKVVF DTGSSNVWVP SSKcSRLYTA DATA SEQUENCE cVYHKLFDAS DSSSYKHNGT ELTLRYSTGT VSGFLSQDII TVGGITVTQM DATA SEQUENCE FGEVTEMPAL PFMLAEFDGV VGMGFIEQAI GRVTPIFDNI ISQGVLKEDV DATA SEQUENCE FSFYYNRDSE NSQSLGGQIV LGGSDPQHYE GNFHYINLIK TGVWQIQMKG DATA SEQUENCE VSVGSSTLLc EDGcLALVDT GASYISGSTS SIEKLMEALG AKKRLFDYVV DATA SEQUENCE KcNEGPTLPD ISFHLGGKEY TLTSADYVFQ ESYSSKKLcT LAIHAMDIPP DATA SEQUENCE PTGPTWALGA TFIRKFYTEF DRRNNRIGFA LAR 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.601 174.600 0.002 0.000 1.055 3 S CA 0.000 58.216 58.200 0.026 0.000 1.107 3 S CB 0.000 63.216 63.200 0.026 0.000 0.593 4 S N 2.202 117.894 115.700 -0.013 0.000 2.526 4 S HA 0.824 5.294 4.470 -0.000 0.000 0.293 4 S C -0.752 173.806 174.600 -0.069 0.000 1.092 4 S CA -0.706 57.465 58.200 -0.048 0.000 0.980 4 S CB 1.563 64.757 63.200 -0.009 0.000 1.048 4 S HN 1.638 nan 8.310 nan 0.000 0.483 5 V N 4.016 123.845 119.914 -0.141 0.000 2.444 5 V HA 0.593 4.713 4.120 -0.000 0.000 0.294 5 V C -0.661 175.367 176.094 -0.110 0.000 1.022 5 V CA -1.039 61.189 62.300 -0.120 0.000 0.850 5 V CB 0.756 32.475 31.823 -0.173 0.000 0.992 5 V HN 0.995 nan 8.190 nan 0.000 0.426 6 I N 6.907 127.454 120.570 -0.039 0.000 2.575 6 I HA 0.287 4.457 4.170 -0.000 0.000 0.285 6 I C -0.036 176.070 176.117 -0.019 0.000 1.085 6 I CA 0.027 61.316 61.300 -0.018 0.000 1.403 6 I CB 0.993 38.998 38.000 0.008 0.000 1.409 6 I HN 0.501 nan 8.210 nan 0.000 0.557 7 L N 4.834 126.045 121.223 -0.021 0.000 2.322 7 L HA 0.523 4.863 4.340 -0.000 0.000 0.269 7 L C -0.163 176.628 176.870 -0.132 0.000 1.012 7 L CA -0.719 54.091 54.840 -0.051 0.000 0.815 7 L CB 1.755 43.824 42.059 0.017 0.000 1.295 7 L HN 0.459 nan 8.230 nan 0.000 0.438 8 T N 0.821 115.169 114.554 -0.344 0.000 2.767 8 T HA 0.193 4.543 4.350 -0.000 0.000 0.284 8 T C -0.301 174.038 174.700 -0.601 0.000 0.973 8 T CA -0.405 61.431 62.100 -0.440 0.000 0.996 8 T CB 0.745 69.281 68.868 -0.554 0.000 0.927 8 T HN 0.553 nan 8.240 nan 0.000 0.456 9 N N 2.461 120.909 118.700 -0.419 0.000 2.439 9 N HA 0.247 4.987 4.740 -0.000 0.000 0.249 9 N C -1.374 173.928 175.510 -0.346 0.000 1.003 9 N CA -0.545 52.139 53.050 -0.611 0.000 0.942 9 N CB 0.493 38.724 38.487 -0.426 0.000 1.115 9 N HN 0.552 nan 8.380 nan 0.000 0.505 10 Y N 5.746 125.768 120.300 -0.464 0.000 2.369 10 Y HA 0.257 4.807 4.550 -0.000 0.000 0.337 10 Y C 0.423 176.206 175.900 -0.194 0.000 0.961 10 Y CA -0.591 57.396 58.100 -0.188 0.000 1.186 10 Y CB 0.451 38.938 38.460 0.045 0.000 1.139 10 Y HN 0.679 nan 8.280 nan 0.000 0.494 11 M N 4.931 124.155 119.600 -0.626 0.000 2.375 11 M HA -0.394 4.086 4.480 -0.000 0.000 0.197 11 M C -0.034 176.056 176.300 -0.349 0.000 0.414 11 M CA 1.523 56.486 55.300 -0.561 0.000 0.442 11 M CB -1.090 31.010 32.600 -0.833 0.000 1.527 11 M HN 0.789 nan 8.290 nan 0.000 0.864 12 D N -2.069 118.168 120.400 -0.272 0.000 3.059 12 D HA -0.187 4.453 4.640 -0.000 0.000 0.213 12 D C 1.110 177.407 176.300 -0.006 0.000 1.144 12 D CA 2.025 55.985 54.000 -0.067 0.000 0.975 12 D CB -1.165 39.753 40.800 0.197 0.000 1.125 12 D HN 0.848 nan 8.370 nan 0.000 0.412 13 T N -4.440 110.021 114.554 -0.155 0.000 2.975 13 T HA 0.240 4.590 4.350 -0.000 0.000 0.257 13 T C 0.563 175.241 174.700 -0.037 0.000 1.003 13 T CA -0.172 61.858 62.100 -0.116 0.000 0.932 13 T CB 0.786 69.569 68.868 -0.141 0.000 1.087 13 T HN 0.091 nan 8.240 nan 0.000 0.512 14 Q N 0.568 120.325 119.800 -0.072 0.000 2.275 14 Q HA 0.476 4.816 4.340 -0.000 0.000 0.266 14 Q C -2.028 173.853 176.000 -0.198 0.000 1.002 14 Q CA -0.671 55.180 55.803 0.080 0.000 0.761 14 Q CB 2.018 31.027 28.738 0.452 0.000 1.255 14 Q HN 0.430 nan 8.270 nan 0.000 0.446 15 Y N 2.438 122.654 120.300 -0.140 0.000 2.341 15 Y HA 0.532 5.082 4.550 -0.000 0.000 0.338 15 Y C -0.667 175.185 175.900 -0.081 0.000 0.965 15 Y CA -0.789 57.120 58.100 -0.317 0.000 1.108 15 Y CB 1.176 39.191 38.460 -0.740 0.000 1.180 15 Y HN 0.470 nan 8.280 nan 0.000 0.458 16 Y N -0.247 120.061 120.300 0.013 0.000 2.624 16 Y HA 0.917 5.467 4.550 -0.000 0.000 0.334 16 Y C -0.476 175.495 175.900 0.118 0.000 1.155 16 Y CA -1.811 56.309 58.100 0.035 0.000 1.046 16 Y CB 1.080 39.485 38.460 -0.092 0.000 1.316 16 Y HN 0.689 nan 8.280 nan 0.000 0.457 17 G N 0.403 109.424 108.800 0.368 0.000 3.105 17 G HA2 0.629 4.589 3.960 -0.000 0.000 0.277 17 G HA3 0.629 4.589 3.960 -0.000 0.000 0.277 17 G C -1.674 173.394 174.900 0.280 0.000 1.375 17 G CA -1.128 44.147 45.100 0.291 0.000 0.962 17 G HN 0.517 nan 8.290 nan 0.000 0.541 18 E N -0.688 119.634 120.200 0.204 0.000 2.214 18 E HA 0.623 4.973 4.350 -0.000 0.000 0.274 18 E C -0.098 176.586 176.600 0.139 0.000 0.977 18 E CA -0.436 56.051 56.400 0.144 0.000 0.827 18 E CB 2.184 31.937 29.700 0.089 0.000 1.130 18 E HN 0.655 nan 8.360 nan 0.000 0.394 19 I N -2.103 118.522 120.570 0.092 0.000 2.802 19 I HA 0.849 5.019 4.170 -0.000 0.000 0.298 19 I C -0.204 175.942 176.117 0.048 0.000 1.176 19 I CA -1.123 60.216 61.300 0.065 0.000 1.025 19 I CB 2.450 40.453 38.000 0.005 0.000 1.243 19 I HN 0.472 nan 8.210 nan 0.000 0.424 20 G N 5.463 114.277 108.800 0.022 0.000 2.388 20 G HA2 0.755 4.715 3.960 -0.000 0.000 0.330 20 G HA3 0.755 4.715 3.960 -0.000 0.000 0.330 20 G C -0.992 173.913 174.900 0.008 0.000 1.142 20 G CA -0.767 44.340 45.100 0.012 0.000 0.908 20 G HN 0.628 nan 8.290 nan 0.000 0.473 21 I N 1.453 122.059 120.570 0.060 0.000 2.499 21 I HA 0.647 4.817 4.170 -0.000 0.000 0.288 21 I C 0.510 176.753 176.117 0.210 0.000 1.048 21 I CA -0.312 60.981 61.300 -0.011 0.000 1.062 21 I CB 1.809 39.624 38.000 -0.308 0.000 1.238 21 I HN 1.023 nan 8.210 nan 0.000 0.426 22 G N 3.847 112.764 108.800 0.196 0.000 2.661 22 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.685 22 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.685 22 G C -0.725 174.278 174.900 0.173 0.000 1.298 22 G CA -0.935 44.341 45.100 0.294 0.000 0.855 22 G HN 0.545 nan 8.290 nan 0.000 0.560 23 T N 3.589 118.239 114.554 0.159 0.000 2.930 23 T HA 0.644 4.994 4.350 -0.000 0.000 0.313 23 T C -2.281 172.471 174.700 0.087 0.000 1.019 23 T CA -0.477 61.685 62.100 0.103 0.000 1.004 23 T CB 2.373 71.297 68.868 0.093 0.000 0.987 23 T HN 0.667 nan 8.240 nan 0.000 0.456 24 P HA 0.275 nan 4.420 nan 0.000 0.275 24 P C -2.731 174.607 177.300 0.063 0.000 1.228 24 P CA -1.709 61.421 63.100 0.050 0.000 0.786 24 P CB 0.015 31.732 31.700 0.028 0.000 0.927 25 P HA 0.032 nan 4.420 nan 0.000 0.264 25 P C -0.596 176.709 177.300 0.009 0.000 1.193 25 P CA 0.499 63.630 63.100 0.051 0.000 0.763 25 P CB 0.531 32.247 31.700 0.026 0.000 0.810 26 Q N 1.570 121.381 119.800 0.019 0.000 2.314 26 Q HA 0.294 4.634 4.340 -0.000 0.000 0.259 26 Q C -0.103 175.639 176.000 -0.429 0.000 0.951 26 Q CA -0.479 55.228 55.803 -0.160 0.000 0.909 26 Q CB 1.055 29.773 28.738 -0.033 0.000 1.236 26 Q HN 0.371 nan 8.270 nan 0.000 0.444 27 T N 3.616 117.897 114.554 -0.454 0.000 2.794 27 T HA 0.394 4.744 4.350 -0.000 0.000 0.296 27 T C -0.627 173.694 174.700 -0.632 0.000 0.949 27 T CA 0.087 61.951 62.100 -0.393 0.000 1.101 27 T CB 0.039 68.799 68.868 -0.179 0.000 0.905 27 T HN 0.231 nan 8.240 nan 0.000 0.516 28 F N 1.404 121.342 119.950 -0.019 0.000 2.579 28 F HA 0.503 5.030 4.527 -0.000 0.000 0.324 28 F C 0.583 176.367 175.800 -0.028 0.000 1.058 28 F CA -1.345 56.633 58.000 -0.036 0.000 0.944 28 F CB 1.637 40.577 39.000 -0.099 0.000 1.245 28 F HN 0.202 nan 8.300 nan 0.000 0.477 29 K N 2.240 122.749 120.400 0.183 0.000 2.263 29 K HA 0.612 4.932 4.320 -0.000 0.000 0.272 29 K C -1.103 175.527 176.600 0.050 0.000 1.033 29 K CA -0.617 55.755 56.287 0.141 0.000 0.884 29 K CB 1.546 34.105 32.500 0.098 0.000 1.107 29 K HN 0.494 nan 8.250 nan 0.000 0.460 30 V N -0.091 119.814 119.914 -0.016 0.000 2.823 30 V HA 0.549 4.669 4.120 -0.000 0.000 0.312 30 V C -0.458 175.456 176.094 -0.300 0.000 1.072 30 V CA -0.976 61.173 62.300 -0.252 0.000 0.937 30 V CB 1.946 33.474 31.823 -0.492 0.000 1.013 30 V HN 0.327 nan 8.190 nan 0.000 0.430 31 V N 4.074 123.700 119.914 -0.480 0.000 2.407 31 V HA 0.448 4.568 4.120 -0.000 0.000 0.278 31 V C -0.414 175.507 176.094 -0.289 0.000 1.037 31 V CA -0.083 61.992 62.300 -0.374 0.000 0.900 31 V CB 1.059 32.477 31.823 -0.675 0.000 0.983 31 V HN 0.744 nan 8.190 nan 0.000 0.459 32 F N 3.361 123.298 119.950 -0.021 0.000 2.413 32 F HA 0.353 4.880 4.527 -0.000 0.000 0.359 32 F C 0.383 176.190 175.800 0.011 0.000 1.122 32 F CA -0.525 57.489 58.000 0.023 0.000 1.160 32 F CB 0.742 39.819 39.000 0.130 0.000 1.146 32 F HN 0.439 nan 8.300 nan 0.000 0.514 33 D N 1.926 122.335 120.400 0.016 0.000 2.414 33 D HA 0.154 4.794 4.640 -0.000 0.000 0.232 33 D C 0.906 177.155 176.300 -0.086 0.000 1.070 33 D CA -0.435 53.530 54.000 -0.059 0.000 0.839 33 D CB 1.165 41.930 40.800 -0.059 0.000 1.079 33 D HN 0.537 nan 8.370 nan 0.000 0.521 34 T N 0.131 114.542 114.554 -0.238 0.000 3.160 34 T HA 0.102 4.452 4.350 -0.000 0.000 0.257 34 T C 1.626 176.396 174.700 0.117 0.000 1.147 34 T CA 0.275 62.237 62.100 -0.229 0.000 1.064 34 T CB 0.127 68.508 68.868 -0.812 0.000 0.949 34 T HN 0.344 nan 8.240 nan 0.000 0.526 35 G N 0.995 109.849 108.800 0.090 0.000 3.042 35 G HA2 0.377 4.337 3.960 -0.000 0.000 0.212 35 G HA3 0.377 4.337 3.960 -0.000 0.000 0.212 35 G C 0.445 175.472 174.900 0.213 0.000 1.166 35 G CA 0.194 45.396 45.100 0.170 0.000 0.767 35 G HN 0.751 nan 8.290 nan 0.000 0.546 36 S N -1.982 113.845 115.700 0.212 0.000 2.671 36 S HA 0.634 5.104 4.470 -0.000 0.000 0.277 36 S C -0.072 174.648 174.600 0.199 0.000 1.165 36 S CA -0.309 58.040 58.200 0.249 0.000 0.822 36 S CB 1.859 65.313 63.200 0.423 0.000 1.150 36 S HN -0.088 nan 8.310 nan 0.000 0.479 37 S N 0.285 116.096 115.700 0.184 0.000 2.819 37 S HA 0.389 4.859 4.470 -0.000 0.000 0.249 37 S C -0.532 174.144 174.600 0.127 0.000 1.030 37 S CA -0.451 57.836 58.200 0.144 0.000 1.052 37 S CB -0.401 62.881 63.200 0.137 0.000 1.017 37 S HN 0.685 nan 8.310 nan 0.000 0.576 38 N N 0.642 119.441 118.700 0.165 0.000 2.384 38 N HA 0.597 5.337 4.740 -0.000 0.000 0.301 38 N C -1.077 174.536 175.510 0.171 0.000 1.133 38 N CA -0.512 52.635 53.050 0.163 0.000 0.853 38 N CB 1.505 40.099 38.487 0.178 0.000 1.241 38 N HN -0.115 nan 8.380 nan 0.000 0.502 39 V N 2.160 122.152 119.914 0.131 0.000 2.483 39 V HA 0.635 4.755 4.120 -0.000 0.000 0.295 39 V C -0.786 175.417 176.094 0.181 0.000 1.035 39 V CA -0.543 61.785 62.300 0.045 0.000 0.896 39 V CB 0.694 32.518 31.823 0.002 0.000 0.986 39 V HN 0.710 nan 8.190 nan 0.000 0.447 40 W N 4.827 126.081 121.300 -0.077 0.000 3.479 40 W HA 0.758 5.418 4.660 -0.000 0.000 0.304 40 W C -1.939 174.450 176.519 -0.216 0.000 1.243 40 W CA -1.093 56.190 57.345 -0.103 0.000 1.202 40 W CB 0.996 30.402 29.460 -0.091 0.000 1.346 40 W HN 0.563 nan 8.180 nan 0.000 0.539 41 V N -1.030 118.918 119.914 0.057 0.000 3.102 41 V HA 0.725 4.845 4.120 -0.000 0.000 0.312 41 V C -2.876 173.234 176.094 0.026 0.000 1.135 41 V CA -3.116 59.029 62.300 -0.259 0.000 1.022 41 V CB 1.786 33.058 31.823 -0.918 0.000 1.056 41 V HN 0.306 nan 8.190 nan 0.000 0.436 42 P HA 0.258 nan 4.420 nan 0.000 0.271 42 P C -0.390 176.962 177.300 0.087 0.000 1.216 42 P CA 0.471 63.617 63.100 0.078 0.000 0.771 42 P CB 0.820 32.589 31.700 0.114 0.000 0.864 43 S N 1.338 117.093 115.700 0.092 0.000 2.616 43 S HA 0.218 4.688 4.470 -0.000 0.000 0.277 43 S C 1.457 176.152 174.600 0.158 0.000 1.234 43 S CA -0.137 58.151 58.200 0.147 0.000 1.028 43 S CB 0.322 63.590 63.200 0.113 0.000 0.988 43 S HN 0.449 nan 8.310 nan 0.000 0.522 44 S N 3.367 119.158 115.700 0.152 0.000 2.453 44 S HA 0.027 4.497 4.470 -0.000 0.000 0.231 44 S C 1.079 175.743 174.600 0.106 0.000 1.005 44 S CA 0.589 58.851 58.200 0.102 0.000 0.949 44 S CB -0.363 62.858 63.200 0.035 0.000 0.774 44 S HN 0.762 nan 8.310 nan 0.000 0.510 45 K N 0.557 121.046 120.400 0.148 0.000 2.522 45 K HA 0.183 4.503 4.320 -0.000 0.000 0.194 45 K C -0.027 176.671 176.600 0.163 0.000 1.026 45 K CA -0.177 56.204 56.287 0.156 0.000 1.119 45 K CB -0.286 32.352 32.500 0.230 0.000 0.856 45 K HN 0.430 nan 8.250 nan 0.000 0.513 46 c N 2.927 121.619 118.600 0.153 0.000 2.256 46 c HA 0.223 4.793 4.570 -0.000 0.000 0.333 46 c C 0.851 175.041 174.090 0.167 0.000 1.183 46 c CA -1.013 55.416 56.329 0.167 0.000 1.692 46 c CB -1.096 41.500 42.510 0.142 0.000 2.274 46 c HN 0.527 nan 8.230 nan 0.000 0.509 47 S N 5.549 121.352 115.700 0.171 0.000 2.563 47 S HA 0.127 4.596 4.470 -0.000 0.000 0.284 47 S C 0.923 175.587 174.600 0.107 0.000 1.331 47 S CA -0.157 58.106 58.200 0.106 0.000 1.047 47 S CB 0.590 63.821 63.200 0.051 0.000 0.859 47 S HN 0.827 nan 8.310 nan 0.000 0.514 48 R N 0.756 121.293 120.500 0.061 0.000 2.377 48 R HA 0.057 4.397 4.340 -0.000 0.000 0.207 48 R C 1.738 178.045 176.300 0.013 0.000 1.075 48 R CA 0.617 56.754 56.100 0.063 0.000 1.035 48 R CB -1.371 28.955 30.300 0.044 0.000 0.857 48 R HN 0.802 nan 8.270 nan 0.000 0.475 49 L N -1.916 119.257 121.223 -0.083 0.000 2.549 49 L HA 0.014 4.354 4.340 -0.000 0.000 0.229 49 L C -0.465 176.178 176.870 -0.378 0.000 1.158 49 L CA 1.255 55.946 54.840 -0.248 0.000 0.842 49 L CB -0.229 41.611 42.059 -0.365 0.000 0.952 49 L HN -0.080 nan 8.230 nan 0.000 0.452 50 Y N 0.413 120.742 120.300 0.048 0.000 2.555 50 Y HA 0.306 4.856 4.550 -0.000 0.000 0.326 50 Y C 1.747 177.693 175.900 0.076 0.000 0.984 50 Y CA -0.484 57.648 58.100 0.053 0.000 1.298 50 Y CB 0.617 39.105 38.460 0.046 0.000 1.094 50 Y HN 0.150 nan 8.280 nan 0.000 0.500 51 T N -1.411 113.255 114.554 0.186 0.000 2.802 51 T HA -0.314 4.036 4.350 -0.000 0.000 0.269 51 T C 2.057 176.861 174.700 0.174 0.000 1.062 51 T CA 1.513 63.701 62.100 0.147 0.000 1.133 51 T CB -0.061 68.827 68.868 0.034 0.000 0.852 51 T HN 0.606 nan 8.240 nan 0.000 0.485 52 A N 0.525 123.465 122.820 0.200 0.000 1.902 52 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 52 A C 2.672 180.444 177.584 0.313 0.000 1.181 52 A CA 1.371 53.556 52.037 0.247 0.000 0.623 52 A CB -1.303 17.848 19.000 0.251 0.000 0.818 52 A HN 0.713 nan 8.150 nan 0.000 0.443 53 c N -0.957 117.799 118.600 0.259 0.000 2.491 53 c HA 0.089 4.659 4.570 -0.000 0.000 0.277 53 c C 2.445 176.658 174.090 0.205 0.000 1.455 53 c CA 0.738 57.205 56.329 0.230 0.000 1.758 53 c CB -1.231 41.398 42.510 0.198 0.000 1.745 53 c HN 0.451 nan 8.230 nan 0.000 0.558 54 V N -1.465 118.591 119.914 0.237 0.000 2.878 54 V HA -0.033 4.087 4.120 -0.000 0.000 0.250 54 V C 1.214 177.341 176.094 0.056 0.000 1.075 54 V CA 1.328 63.730 62.300 0.169 0.000 1.096 54 V CB -0.490 31.470 31.823 0.229 0.000 0.724 54 V HN 0.492 nan 8.190 nan 0.000 0.467 55 Y N -0.698 119.541 120.300 -0.101 0.000 2.571 55 Y HA 0.410 4.960 4.550 -0.000 0.000 0.275 55 Y C 0.613 176.228 175.900 -0.475 0.000 1.179 55 Y CA -0.842 57.101 58.100 -0.262 0.000 1.242 55 Y CB -0.314 37.954 38.460 -0.321 0.000 1.126 55 Y HN 0.380 nan 8.280 nan 0.000 0.524 56 H N -1.476 117.674 119.070 0.132 0.000 2.928 56 H HA 0.339 4.895 4.556 -0.000 0.000 0.371 56 H C -0.638 174.757 175.328 0.111 0.000 1.186 56 H CA -1.411 54.692 56.048 0.091 0.000 1.134 56 H CB 1.535 31.340 29.762 0.072 0.000 1.824 56 H HN -0.174 nan 8.280 nan 0.000 0.554 57 K N 1.992 122.568 120.400 0.295 0.000 2.401 57 K HA 0.237 4.557 4.320 -0.000 0.000 0.278 57 K C -1.061 175.790 176.600 0.419 0.000 1.018 57 K CA -0.119 56.344 56.287 0.294 0.000 0.981 57 K CB 0.330 32.987 32.500 0.260 0.000 0.933 57 K HN 0.364 nan 8.250 nan 0.000 0.477 58 L N 5.000 126.438 121.223 0.358 0.000 2.334 58 L HA 0.441 4.781 4.340 -0.000 0.000 0.276 58 L C -0.187 176.964 176.870 0.469 0.000 1.014 58 L CA -1.100 53.943 54.840 0.339 0.000 0.815 58 L CB 1.076 43.255 42.059 0.201 0.000 1.268 58 L HN 0.574 nan 8.230 nan 0.000 0.428 59 F N 2.252 122.365 119.950 0.271 0.000 2.412 59 F HA 0.231 4.758 4.527 -0.000 0.000 0.348 59 F C 0.168 176.073 175.800 0.174 0.000 1.102 59 F CA -0.073 58.123 58.000 0.327 0.000 1.196 59 F CB 0.864 39.965 39.000 0.168 0.000 1.144 59 F HN 0.438 nan 8.300 nan 0.000 0.541 60 D N 5.218 125.241 120.400 -0.629 0.000 2.446 60 D HA 0.280 4.920 4.640 -0.000 0.000 0.251 60 D C 0.660 176.426 176.300 -0.890 0.000 1.137 60 D CA 0.014 53.688 54.000 -0.542 0.000 0.890 60 D CB 1.692 42.342 40.800 -0.251 0.000 1.071 60 D HN 0.774 nan 8.370 nan 0.000 0.528 61 A N 2.486 124.762 122.820 -0.906 0.000 1.986 61 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 61 A C 1.939 179.248 177.584 -0.458 0.000 1.171 61 A CA 1.938 53.477 52.037 -0.829 0.000 0.640 61 A CB -0.338 17.964 19.000 -1.164 0.000 0.811 61 A HN 0.548 nan 8.150 nan 0.000 0.451 62 S N -1.038 114.479 115.700 -0.305 0.000 2.660 62 S HA -0.001 4.469 4.470 -0.000 0.000 0.228 62 S C 0.182 174.729 174.600 -0.089 0.000 0.966 62 S CA 0.903 59.023 58.200 -0.134 0.000 0.940 62 S CB -0.192 62.953 63.200 -0.092 0.000 0.773 62 S HN 0.433 nan 8.310 nan 0.000 0.535 63 D N 1.077 121.397 120.400 -0.132 0.000 2.501 63 D HA 0.288 4.928 4.640 -0.000 0.000 0.224 63 D C -0.494 175.799 176.300 -0.011 0.000 1.202 63 D CA 0.050 54.008 54.000 -0.070 0.000 0.829 63 D CB 0.905 41.648 40.800 -0.095 0.000 1.023 63 D HN 0.337 nan 8.370 nan 0.000 0.499 64 S N -0.083 115.640 115.700 0.038 0.000 2.707 64 S HA 0.239 4.709 4.470 -0.000 0.000 0.303 64 S C 1.125 175.833 174.600 0.180 0.000 1.132 64 S CA -0.522 57.765 58.200 0.145 0.000 1.046 64 S CB 1.058 64.424 63.200 0.275 0.000 1.004 64 S HN 0.028 nan 8.310 nan 0.000 0.483 65 S N 3.171 118.954 115.700 0.137 0.000 2.507 65 S HA -0.062 4.408 4.470 -0.000 0.000 0.235 65 S C 1.359 176.046 174.600 0.144 0.000 0.988 65 S CA 0.998 59.272 58.200 0.124 0.000 0.944 65 S CB -0.378 62.873 63.200 0.085 0.000 0.762 65 S HN 0.811 nan 8.310 nan 0.000 0.526 66 S N -0.746 115.063 115.700 0.182 0.000 2.524 66 S HA 0.221 4.691 4.470 -0.000 0.000 0.215 66 S C 0.273 175.009 174.600 0.227 0.000 0.986 66 S CA -0.745 57.559 58.200 0.173 0.000 0.911 66 S CB -0.813 62.479 63.200 0.154 0.000 0.805 66 S HN 0.608 nan 8.310 nan 0.000 0.501 67 Y N 2.955 123.375 120.300 0.201 0.000 2.632 67 Y HA 0.353 4.903 4.550 -0.000 0.000 0.329 67 Y C 0.026 176.038 175.900 0.186 0.000 1.174 67 Y CA 0.093 58.343 58.100 0.251 0.000 1.469 67 Y CB 0.349 38.981 38.460 0.287 0.000 1.242 67 Y HN -0.050 nan 8.280 nan 0.000 0.540 68 K N 6.561 126.612 120.400 -0.581 0.000 2.527 68 K HA 0.129 4.449 4.320 -0.000 0.000 0.240 68 K C -0.654 175.498 176.600 -0.746 0.000 0.989 68 K CA -0.639 55.359 56.287 -0.482 0.000 0.985 68 K CB 0.007 32.398 32.500 -0.181 0.000 1.221 68 K HN 0.756 nan 8.250 nan 0.000 0.458 69 H N 3.133 121.671 119.070 -0.886 0.000 3.119 69 H HA -0.038 4.518 4.556 -0.000 0.000 0.334 69 H C -0.813 174.440 175.328 -0.124 0.000 1.042 69 H CA 1.428 57.249 56.048 -0.377 0.000 1.354 69 H CB 0.685 30.468 29.762 0.035 0.000 1.285 69 H HN 0.704 nan 8.280 nan 0.000 0.601 70 N N 1.673 119.795 118.700 -0.964 0.000 2.815 70 N HA 0.117 4.857 4.740 -0.000 0.000 0.253 70 N C -0.281 174.911 175.510 -0.530 0.000 1.202 70 N CA 0.202 52.903 53.050 -0.580 0.000 0.925 70 N CB 1.277 39.622 38.487 -0.237 0.000 1.622 70 N HN 0.741 nan 8.380 nan 0.000 0.497 71 G N -0.028 108.632 108.800 -0.233 0.000 2.945 71 G HA2 0.051 4.011 3.960 -0.000 0.000 0.225 71 G HA3 0.051 4.011 3.960 -0.000 0.000 0.225 71 G C -0.215 174.706 174.900 0.035 0.000 1.046 71 G CA 0.111 45.173 45.100 -0.064 0.000 0.842 71 G HN 0.537 nan 8.290 nan 0.000 0.543 72 T N 2.517 117.076 114.554 0.007 0.000 2.466 72 T HA 0.135 4.485 4.350 -0.000 0.000 0.234 72 T C 0.478 175.202 174.700 0.041 0.000 1.069 72 T CA 0.792 62.899 62.100 0.012 0.000 1.271 72 T CB 0.294 69.156 68.868 -0.010 0.000 1.048 72 T HN 0.633 nan 8.240 nan 0.000 0.487 73 E N 4.573 124.797 120.200 0.041 0.000 2.366 73 E HA 0.528 4.878 4.350 -0.000 0.000 0.266 73 E C -0.224 176.378 176.600 0.002 0.000 1.051 73 E CA -0.863 55.568 56.400 0.050 0.000 0.884 73 E CB 0.503 30.226 29.700 0.037 0.000 1.006 73 E HN 0.668 nan 8.360 nan 0.000 0.417 74 L N -0.465 120.744 121.223 -0.023 0.000 2.518 74 L HA 0.733 5.073 4.340 -0.000 0.000 0.257 74 L C -1.165 175.643 176.870 -0.104 0.000 0.980 74 L CA -0.894 53.910 54.840 -0.061 0.000 0.837 74 L CB 2.362 44.381 42.059 -0.068 0.000 1.410 74 L HN 0.469 nan 8.230 nan 0.000 0.410 75 T N 3.083 117.568 114.554 -0.116 0.000 2.824 75 T HA 0.648 4.998 4.350 -0.000 0.000 0.282 75 T C -0.513 174.067 174.700 -0.199 0.000 0.993 75 T CA -0.346 61.660 62.100 -0.158 0.000 0.967 75 T CB 1.467 70.264 68.868 -0.118 0.000 0.960 75 T HN 0.470 nan 8.240 nan 0.000 0.441 76 L N 3.839 124.886 121.223 -0.294 0.000 2.316 76 L HA 0.546 4.886 4.340 -0.000 0.000 0.280 76 L C 0.363 176.915 176.870 -0.532 0.000 1.006 76 L CA -0.756 53.837 54.840 -0.411 0.000 0.836 76 L CB 1.267 43.054 42.059 -0.453 0.000 1.221 76 L HN 0.345 nan 8.230 nan 0.000 0.418 77 R N 3.091 123.314 120.500 -0.462 0.000 2.294 77 R HA 0.573 4.913 4.340 -0.000 0.000 0.319 77 R C -1.336 174.726 176.300 -0.397 0.000 0.984 77 R CA -0.528 55.374 56.100 -0.329 0.000 0.861 77 R CB 1.509 31.724 30.300 -0.143 0.000 1.104 77 R HN 0.410 nan 8.270 nan 0.000 0.451 78 Y N -0.739 119.619 120.300 0.096 0.000 2.598 78 Y HA 0.085 4.635 4.550 -0.000 0.000 0.340 78 Y C 1.639 177.593 175.900 0.089 0.000 1.038 78 Y CA -0.757 57.412 58.100 0.116 0.000 1.100 78 Y CB 1.932 40.498 38.460 0.177 0.000 1.281 78 Y HN 0.653 nan 8.280 nan 0.000 0.488 79 S N -0.887 114.964 115.700 0.251 0.000 2.419 79 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 79 S C 0.623 175.309 174.600 0.145 0.000 1.016 79 S CA 1.241 59.536 58.200 0.158 0.000 0.974 79 S CB -0.774 62.505 63.200 0.132 0.000 0.786 79 S HN 0.727 nan 8.310 nan 0.000 0.492 80 T N -0.903 113.750 114.554 0.166 0.000 3.060 80 T HA 0.670 5.020 4.350 -0.000 0.000 0.367 80 T C 0.253 174.999 174.700 0.076 0.000 1.229 80 T CA -0.175 61.979 62.100 0.090 0.000 1.104 80 T CB 0.361 69.255 68.868 0.043 0.000 1.083 80 T HN 1.331 nan 8.240 nan 0.000 0.524 81 G N 2.162 111.013 108.800 0.085 0.000 2.692 81 G HA2 0.212 4.172 3.960 -0.000 0.000 0.686 81 G HA3 0.212 4.172 3.960 -0.000 0.000 0.686 81 G C -0.611 174.496 174.900 0.344 0.000 1.243 81 G CA -0.647 44.535 45.100 0.137 0.000 0.782 81 G HN 1.008 nan 8.290 nan 0.000 0.625 82 T N -0.019 114.726 114.554 0.319 0.000 2.903 82 T HA 0.871 5.221 4.350 -0.000 0.000 0.299 82 T C 0.135 174.826 174.700 -0.015 0.000 1.093 82 T CA -0.031 62.135 62.100 0.109 0.000 1.002 82 T CB 1.983 70.850 68.868 -0.002 0.000 1.127 82 T HN 2.088 nan 8.240 nan 0.000 0.488 83 V N -1.107 118.645 119.914 -0.270 0.000 3.114 83 V HA 0.999 5.119 4.120 -0.000 0.000 0.308 83 V C -0.791 175.043 176.094 -0.434 0.000 1.168 83 V CA -0.694 61.303 62.300 -0.505 0.000 1.015 83 V CB 2.097 33.304 31.823 -1.026 0.000 1.050 83 V HN 0.863 nan 8.190 nan 0.000 0.433 84 S N 0.148 115.612 115.700 -0.395 0.000 2.627 84 S HA 1.060 5.530 4.470 -0.000 0.000 0.283 84 S C 0.134 174.600 174.600 -0.223 0.000 1.127 84 S CA 0.078 58.121 58.200 -0.262 0.000 0.863 84 S CB 1.755 64.857 63.200 -0.164 0.000 1.121 84 S HN 1.942 nan 8.310 nan 0.000 0.479 85 G N 0.544 109.275 108.800 -0.115 0.000 2.512 85 G HA2 0.453 4.413 3.960 -0.000 0.000 0.181 85 G HA3 0.453 4.413 3.960 -0.000 0.000 0.181 85 G C -2.185 172.778 174.900 0.105 0.000 1.173 85 G CA -0.334 44.758 45.100 -0.014 0.000 0.988 85 G HN 1.014 nan 8.290 nan 0.000 0.485 86 F N -1.094 118.801 119.950 -0.092 0.000 2.631 86 F HA 0.862 5.389 4.527 -0.000 0.000 0.308 86 F C -1.005 174.706 175.800 -0.148 0.000 1.097 86 F CA -1.667 56.272 58.000 -0.101 0.000 0.952 86 F CB 0.890 39.844 39.000 -0.076 0.000 1.307 86 F HN 0.429 nan 8.300 nan 0.000 0.450 87 L N 2.253 123.434 121.223 -0.071 0.000 2.426 87 L HA 0.560 4.900 4.340 -0.000 0.000 0.271 87 L C 0.091 176.816 176.870 -0.241 0.000 1.169 87 L CA 0.406 55.118 54.840 -0.213 0.000 0.836 87 L CB 0.731 42.713 42.059 -0.128 0.000 1.112 87 L HN 0.843 nan 8.230 nan 0.000 0.465 88 S N 1.865 117.264 115.700 -0.501 0.000 2.564 88 S HA 0.509 4.979 4.470 -0.000 0.000 0.274 88 S C -0.993 173.318 174.600 -0.481 0.000 1.124 88 S CA -0.737 57.208 58.200 -0.425 0.000 0.869 88 S CB 2.324 65.278 63.200 -0.410 0.000 1.105 88 S HN 0.534 nan 8.310 nan 0.000 0.472 89 Q N 1.618 121.297 119.800 -0.203 0.000 2.325 89 Q HA 0.511 4.851 4.340 -0.000 0.000 0.270 89 Q C -1.791 174.318 176.000 0.181 0.000 1.020 89 Q CA -0.348 55.450 55.803 -0.010 0.000 0.785 89 Q CB 1.183 29.885 28.738 -0.060 0.000 1.259 89 Q HN 0.693 nan 8.270 nan 0.000 0.452 90 D N 2.244 122.877 120.400 0.387 0.000 2.752 90 D HA 0.381 5.021 4.640 -0.000 0.000 0.313 90 D C -1.001 175.406 176.300 0.178 0.000 1.225 90 D CA -0.594 53.608 54.000 0.337 0.000 0.976 90 D CB 1.523 42.626 40.800 0.504 0.000 1.443 90 D HN 0.657 nan 8.370 nan 0.000 0.515 91 I N -0.306 120.338 120.570 0.123 0.000 2.342 91 I HA 0.518 4.688 4.170 -0.000 0.000 0.291 91 I C -0.381 175.733 176.117 -0.004 0.000 1.010 91 I CA -0.462 60.873 61.300 0.058 0.000 1.308 91 I CB 0.889 38.927 38.000 0.064 0.000 1.400 91 I HN 0.146 nan 8.210 nan 0.000 0.488 92 I N 5.413 125.961 120.570 -0.037 0.000 2.441 92 I HA 0.340 4.510 4.170 -0.000 0.000 0.295 92 I C -0.126 175.978 176.117 -0.022 0.000 0.994 92 I CA -0.462 60.791 61.300 -0.079 0.000 1.144 92 I CB 2.182 40.100 38.000 -0.137 0.000 1.314 92 I HN 0.636 nan 8.210 nan 0.000 0.445 93 T N 5.687 120.235 114.554 -0.010 0.000 2.758 93 T HA 0.447 4.797 4.350 -0.000 0.000 0.285 93 T C -0.304 174.415 174.700 0.032 0.000 0.981 93 T CA -0.451 61.657 62.100 0.014 0.000 0.965 93 T CB 1.142 70.020 68.868 0.017 0.000 0.927 93 T HN 0.265 nan 8.240 nan 0.000 0.448 94 V N 1.789 121.728 119.914 0.043 0.000 2.357 94 V HA 0.646 4.766 4.120 -0.000 0.000 0.281 94 V C 0.904 177.022 176.094 0.040 0.000 1.015 94 V CA -1.121 61.221 62.300 0.071 0.000 0.827 94 V CB 0.750 32.633 31.823 0.100 0.000 1.018 94 V HN 1.151 nan 8.190 nan 0.000 0.432 95 G N 3.277 112.097 108.800 0.034 0.000 2.334 95 G HA2 0.140 4.100 3.960 -0.000 0.000 0.279 95 G HA3 0.140 4.100 3.960 -0.000 0.000 0.279 95 G C 1.209 176.118 174.900 0.016 0.000 0.918 95 G CA 0.627 45.736 45.100 0.015 0.000 1.314 95 G HN 2.462 nan 8.290 nan 0.000 0.463 96 G N -0.766 108.044 108.800 0.018 0.000 2.155 96 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 96 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 96 G C 0.393 175.303 174.900 0.016 0.000 0.983 96 G CA 0.654 45.764 45.100 0.016 0.000 0.676 96 G HN 1.385 nan 8.290 nan 0.000 0.528 97 I N 1.340 121.921 120.570 0.018 0.000 2.465 97 I HA 0.477 4.646 4.170 -0.000 0.000 0.291 97 I C 0.318 176.445 176.117 0.016 0.000 1.014 97 I CA -0.427 60.882 61.300 0.016 0.000 1.093 97 I CB 2.262 40.273 38.000 0.017 0.000 1.267 97 I HN 0.201 nan 8.210 nan 0.000 0.431 98 T N 3.273 117.835 114.554 0.013 0.000 2.807 98 T HA 0.695 5.045 4.350 -0.000 0.000 0.279 98 T C -0.766 173.941 174.700 0.011 0.000 0.993 98 T CA -0.832 61.276 62.100 0.014 0.000 0.970 98 T CB 1.920 70.799 68.868 0.018 0.000 0.950 98 T HN 0.349 nan 8.240 nan 0.000 0.441 99 V N 2.633 122.553 119.914 0.010 0.000 2.777 99 V HA 0.518 4.638 4.120 -0.000 0.000 0.306 99 V C -0.359 175.747 176.094 0.020 0.000 1.112 99 V CA -0.509 61.797 62.300 0.010 0.000 0.917 99 V CB 2.395 34.219 31.823 0.001 0.000 1.018 99 V HN 1.128 nan 8.190 nan 0.000 0.426 100 T N 5.927 120.497 114.554 0.028 0.000 2.769 100 T HA 0.358 4.707 4.350 -0.000 0.000 0.293 100 T C -0.358 174.374 174.700 0.054 0.000 0.931 100 T CA 0.497 62.625 62.100 0.046 0.000 1.139 100 T CB 0.547 69.439 68.868 0.040 0.000 0.881 100 T HN 0.778 nan 8.240 nan 0.000 0.532 101 Q N 3.082 122.935 119.800 0.088 0.000 2.375 101 Q HA 0.472 4.812 4.340 -0.000 0.000 0.271 101 Q C -0.996 175.126 176.000 0.202 0.000 1.074 101 Q CA -0.795 55.074 55.803 0.111 0.000 0.808 101 Q CB 1.192 29.976 28.738 0.076 0.000 1.327 101 Q HN 0.408 nan 8.270 nan 0.000 0.441 102 M N 5.284 124.958 119.600 0.123 0.000 2.135 102 M HA 0.301 4.781 4.480 -0.000 0.000 0.345 102 M C -1.056 175.302 176.300 0.097 0.000 1.340 102 M CA -0.086 55.247 55.300 0.054 0.000 1.162 102 M CB -0.978 31.620 32.600 -0.003 0.000 1.570 102 M HN 0.618 nan 8.290 nan 0.000 0.454 103 F N 0.328 120.229 119.950 -0.081 0.000 2.613 103 F HA 0.979 5.505 4.527 -0.000 0.000 0.342 103 F C 0.263 175.990 175.800 -0.123 0.000 1.066 103 F CA -1.653 56.286 58.000 -0.102 0.000 1.002 103 F CB 0.668 39.565 39.000 -0.172 0.000 1.319 103 F HN 0.435 nan 8.300 nan 0.000 0.495 104 G N 0.006 108.767 108.800 -0.064 0.000 2.415 104 G HA2 0.505 4.465 3.960 -0.000 0.000 0.327 104 G HA3 0.505 4.465 3.960 -0.000 0.000 0.327 104 G C -1.591 173.170 174.900 -0.233 0.000 1.182 104 G CA -0.808 44.143 45.100 -0.249 0.000 0.924 104 G HN 0.660 nan 8.290 nan 0.000 0.470 105 E N 1.353 121.203 120.200 -0.583 0.000 2.130 105 E HA 0.248 4.598 4.350 -0.000 0.000 0.284 105 E C -0.455 175.900 176.600 -0.408 0.000 1.018 105 E CA -0.465 55.648 56.400 -0.477 0.000 0.817 105 E CB 2.266 31.480 29.700 -0.810 0.000 1.078 105 E HN 0.155 nan 8.360 nan 0.000 0.396 106 V N 3.836 123.638 119.914 -0.188 0.000 2.427 106 V HA -0.015 4.105 4.120 -0.000 0.000 0.268 106 V C 1.380 177.391 176.094 -0.138 0.000 1.046 106 V CA 0.335 62.489 62.300 -0.242 0.000 0.970 106 V CB 0.804 32.387 31.823 -0.400 0.000 1.001 106 V HN 0.837 nan 8.190 nan 0.000 0.476 107 T N 0.916 115.416 114.554 -0.089 0.000 3.037 107 T HA 0.222 4.572 4.350 -0.000 0.000 0.251 107 T C 0.477 175.114 174.700 -0.104 0.000 1.079 107 T CA 0.074 62.187 62.100 0.022 0.000 1.067 107 T CB 0.236 69.197 68.868 0.155 0.000 0.948 107 T HN 0.598 nan 8.240 nan 0.000 0.496 108 E N 1.039 121.043 120.200 -0.326 0.000 2.186 108 E HA 0.460 4.810 4.350 -0.000 0.000 0.255 108 E C -1.532 174.637 176.600 -0.718 0.000 0.881 108 E CA -0.226 55.741 56.400 -0.723 0.000 0.752 108 E CB 1.620 31.048 29.700 -0.454 0.000 1.176 108 E HN 0.285 nan 8.360 nan 0.000 0.421 109 M N 4.872 123.990 119.600 -0.803 0.000 1.987 109 M HA 0.358 4.838 4.480 -0.000 0.000 0.298 109 M C -2.755 173.416 176.300 -0.214 0.000 0.892 109 M CA -1.950 53.045 55.300 -0.508 0.000 0.885 109 M CB 1.276 33.653 32.600 -0.372 0.000 1.469 109 M HN 0.068 nan 8.290 nan 0.000 0.389 110 P HA 0.059 nan 4.420 nan 0.000 0.264 110 P C 0.117 177.580 177.300 0.271 0.000 1.193 110 P CA 0.233 63.428 63.100 0.159 0.000 0.763 110 P CB 0.855 32.654 31.700 0.165 0.000 0.810 111 A N 4.424 127.363 122.820 0.199 0.000 2.032 111 A HA -0.134 4.186 4.320 -0.000 0.000 0.221 111 A C 0.955 178.595 177.584 0.093 0.000 1.165 111 A CA 1.250 53.373 52.037 0.142 0.000 0.645 111 A CB -0.841 18.208 19.000 0.082 0.000 0.807 111 A HN 0.527 nan 8.150 nan 0.000 0.453 112 L N 0.650 121.918 121.223 0.075 0.000 2.262 112 L HA 0.296 4.636 4.340 -0.000 0.000 0.288 112 L C -1.691 175.130 176.870 -0.082 0.000 1.035 112 L CA -1.404 53.435 54.840 -0.002 0.000 0.820 112 L CB 2.037 44.105 42.059 0.016 0.000 1.204 112 L HN 0.139 nan 8.230 nan 0.000 0.424 113 P HA 0.121 nan 4.420 nan 0.000 0.280 113 P C 0.910 178.033 177.300 -0.295 0.000 1.431 113 P CA -0.065 62.877 63.100 -0.263 0.000 1.058 113 P CB 0.248 31.799 31.700 -0.249 0.000 1.521 114 F N -0.508 119.447 119.950 0.007 0.000 2.583 114 F HA -0.004 4.523 4.527 -0.000 0.000 0.297 114 F C 2.223 178.044 175.800 0.035 0.000 1.131 114 F CA 0.673 58.654 58.000 -0.033 0.000 1.467 114 F CB -0.570 38.419 39.000 -0.018 0.000 1.097 114 F HN -0.106 nan 8.300 nan 0.000 0.586 115 M N -0.447 119.223 119.600 0.118 0.000 2.595 115 M HA 0.042 4.522 4.480 -0.000 0.000 0.248 115 M C 1.526 177.817 176.300 -0.015 0.000 1.119 115 M CA 1.060 56.378 55.300 0.029 0.000 1.079 115 M CB -0.455 32.111 32.600 -0.057 0.000 1.472 115 M HN 0.269 nan 8.290 nan 0.000 0.501 116 L N -0.890 120.326 121.223 -0.011 0.000 2.590 116 L HA 0.258 4.598 4.340 -0.000 0.000 0.227 116 L C 0.916 177.764 176.870 -0.037 0.000 1.099 116 L CA -0.364 54.468 54.840 -0.013 0.000 0.872 116 L CB -0.105 41.956 42.059 0.002 0.000 1.088 116 L HN 0.024 nan 8.230 nan 0.000 0.479 117 A N 0.403 123.150 122.820 -0.123 0.000 2.409 117 A HA 0.153 4.473 4.320 -0.000 0.000 0.267 117 A C 0.939 178.351 177.584 -0.286 0.000 1.127 117 A CA -0.226 51.553 52.037 -0.428 0.000 0.795 117 A CB 0.288 18.651 19.000 -1.063 0.000 1.061 117 A HN 0.141 nan 8.150 nan 0.000 0.502 118 E N 1.457 121.481 120.200 -0.292 0.000 2.478 118 E HA 0.060 4.410 4.350 -0.000 0.000 0.194 118 E C -0.248 176.110 176.600 -0.404 0.000 1.045 118 E CA 0.360 56.571 56.400 -0.316 0.000 0.868 118 E CB -0.136 29.287 29.700 -0.461 0.000 0.885 118 E HN 0.714 nan 8.360 nan 0.000 0.505 119 F N -1.117 118.511 119.950 -0.537 0.000 2.557 119 F HA 0.486 5.012 4.527 -0.000 0.000 0.336 119 F C 0.881 176.437 175.800 -0.406 0.000 1.058 119 F CA -1.203 56.452 58.000 -0.574 0.000 0.988 119 F CB 0.691 39.285 39.000 -0.676 0.000 1.275 119 F HN -0.385 nan 8.300 nan 0.000 0.488 120 D N -0.066 120.205 120.400 -0.215 0.000 2.369 120 D HA 0.249 4.889 4.640 -0.000 0.000 0.231 120 D C 0.816 176.819 176.300 -0.495 0.000 0.967 120 D CA 0.952 54.740 54.000 -0.353 0.000 0.905 120 D CB 0.340 41.129 40.800 -0.019 0.000 1.044 120 D HN 0.723 nan 8.370 nan 0.000 0.487 121 G N -0.067 108.434 108.800 -0.499 0.000 3.176 121 G HA2 0.547 4.506 3.960 -0.000 0.000 0.272 121 G HA3 0.547 4.506 3.960 -0.000 0.000 0.272 121 G C -1.374 172.962 174.900 -0.941 0.000 1.349 121 G CA -0.338 44.074 45.100 -1.146 0.000 0.953 121 G HN -0.030 nan 8.290 nan 0.000 0.559 122 V N -0.507 118.599 119.914 -1.346 0.000 2.735 122 V HA 0.581 4.700 4.120 -0.000 0.000 0.310 122 V C -0.677 175.057 176.094 -0.600 0.000 1.061 122 V CA -0.659 61.161 62.300 -0.801 0.000 0.913 122 V CB 1.989 33.468 31.823 -0.572 0.000 1.005 122 V HN 0.508 nan 8.190 nan 0.000 0.428 123 V N 3.007 122.617 119.914 -0.506 0.000 2.326 123 V HA 0.526 4.646 4.120 -0.000 0.000 0.281 123 V C 0.786 176.772 176.094 -0.179 0.000 1.015 123 V CA -0.466 61.593 62.300 -0.401 0.000 0.823 123 V CB 1.505 32.901 31.823 -0.712 0.000 1.009 123 V HN 1.016 nan 8.190 nan 0.000 0.436 124 G N 5.260 114.030 108.800 -0.051 0.000 2.334 124 G HA2 0.304 4.264 3.960 -0.000 0.000 0.261 124 G HA3 0.304 4.264 3.960 -0.000 0.000 0.261 124 G C 0.573 175.477 174.900 0.006 0.000 1.257 124 G CA -0.298 44.821 45.100 0.031 0.000 0.935 124 G HN 0.533 nan 8.290 nan 0.000 0.480 125 M N 2.790 122.374 119.600 -0.026 0.000 2.383 125 M HA 0.182 4.662 4.480 -0.000 0.000 0.247 125 M C 1.420 177.786 176.300 0.110 0.000 1.117 125 M CA -0.666 54.547 55.300 -0.144 0.000 0.995 125 M CB 0.183 32.530 32.600 -0.422 0.000 1.480 125 M HN 0.507 nan 8.290 nan 0.000 0.485 126 G N -0.041 108.876 108.800 0.195 0.000 2.621 126 G HA2 0.396 4.356 3.960 -0.000 0.000 0.271 126 G HA3 0.396 4.356 3.960 -0.000 0.000 0.271 126 G C -0.602 174.389 174.900 0.153 0.000 1.236 126 G CA -0.512 44.778 45.100 0.317 0.000 0.958 126 G HN 0.125 nan 8.290 nan 0.000 0.512 127 F N -0.936 119.035 119.950 0.034 0.000 2.406 127 F HA 0.248 4.775 4.527 -0.000 0.000 0.327 127 F C 1.743 177.560 175.800 0.028 0.000 1.153 127 F CA -0.421 57.577 58.000 -0.004 0.000 1.218 127 F CB 1.118 40.032 39.000 -0.144 0.000 1.215 127 F HN 0.305 nan 8.300 nan 0.000 0.570 128 I N 0.778 121.483 120.570 0.225 0.000 2.423 128 I HA -0.264 3.906 4.170 -0.000 0.000 0.254 128 I C 1.624 177.806 176.117 0.109 0.000 1.151 128 I CA 1.392 62.775 61.300 0.137 0.000 1.421 128 I CB -0.075 37.991 38.000 0.109 0.000 1.079 128 I HN 0.664 nan 8.210 nan 0.000 0.431 129 E N 0.421 120.688 120.200 0.113 0.000 2.204 129 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 129 E C 1.856 178.485 176.600 0.048 0.000 0.990 129 E CA 0.924 57.353 56.400 0.049 0.000 0.821 129 E CB -0.072 29.623 29.700 -0.008 0.000 0.750 129 E HN 0.521 nan 8.360 nan 0.000 0.477 130 Q N -0.419 119.431 119.800 0.085 0.000 2.392 130 Q HA 0.264 4.604 4.340 -0.000 0.000 0.203 130 Q C 0.124 176.170 176.000 0.076 0.000 0.917 130 Q CA 0.268 56.118 55.803 0.078 0.000 0.939 130 Q CB 0.471 29.277 28.738 0.113 0.000 1.063 130 Q HN 0.172 nan 8.270 nan 0.000 0.516 131 A N 1.486 124.354 122.820 0.080 0.000 2.492 131 A HA 0.251 4.571 4.320 -0.000 0.000 0.254 131 A C 0.121 177.728 177.584 0.038 0.000 1.091 131 A CA -0.184 51.894 52.037 0.068 0.000 0.768 131 A CB -0.099 18.944 19.000 0.070 0.000 1.028 131 A HN 0.254 nan 8.150 nan 0.000 0.498 132 I N 2.208 122.792 120.570 0.024 0.000 2.416 132 I HA 0.367 4.537 4.170 -0.000 0.000 0.288 132 I C 1.341 177.456 176.117 -0.004 0.000 1.051 132 I CA 1.097 62.395 61.300 -0.003 0.000 1.375 132 I CB 0.805 38.786 38.000 -0.031 0.000 1.407 132 I HN 1.023 nan 8.210 nan 0.000 0.516 133 G N 5.659 114.455 108.800 -0.006 0.000 2.142 133 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.225 133 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.225 133 G C 0.590 175.491 174.900 0.001 0.000 1.015 133 G CA 0.055 45.151 45.100 -0.007 0.000 0.716 133 G HN 0.947 nan 8.290 nan 0.000 0.508 134 R N -3.206 117.299 120.500 0.008 0.000 3.460 134 R HA -0.142 4.198 4.340 -0.000 0.000 0.254 134 R C 0.100 176.411 176.300 0.018 0.000 1.028 134 R CA 1.258 57.367 56.100 0.015 0.000 0.688 134 R CB -2.635 27.671 30.300 0.010 0.000 1.062 134 R HN 1.078 nan 8.270 nan 0.000 0.463 135 V N 1.088 121.013 119.914 0.020 0.000 2.455 135 V HA 0.130 4.250 4.120 -0.000 0.000 0.273 135 V C 0.919 177.035 176.094 0.037 0.000 1.045 135 V CA 0.064 62.376 62.300 0.021 0.000 0.976 135 V CB 1.404 33.237 31.823 0.018 0.000 0.993 135 V HN 0.441 nan 8.190 nan 0.000 0.475 136 T N 9.043 123.618 114.554 0.034 0.000 2.822 136 T HA 0.072 4.422 4.350 -0.000 0.000 0.288 136 T C -2.123 172.608 174.700 0.053 0.000 0.991 136 T CA -0.143 61.983 62.100 0.042 0.000 1.176 136 T CB 0.274 69.160 68.868 0.031 0.000 0.951 136 T HN 0.505 nan 8.240 nan 0.000 0.526 137 P HA 0.155 nan 4.420 nan 0.000 0.269 137 P C 1.160 178.504 177.300 0.074 0.000 1.215 137 P CA -0.335 62.813 63.100 0.080 0.000 0.780 137 P CB 0.541 32.301 31.700 0.100 0.000 0.898 138 I N 2.013 122.627 120.570 0.073 0.000 2.286 138 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 138 I C 1.810 177.976 176.117 0.082 0.000 1.115 138 I CA 1.358 62.696 61.300 0.064 0.000 1.392 138 I CB -0.171 37.859 38.000 0.051 0.000 1.065 138 I HN 0.280 nan 8.210 nan 0.000 0.418 139 F N 1.780 121.708 119.950 -0.037 0.000 2.171 139 F HA -0.290 4.237 4.527 -0.000 0.000 0.300 139 F C 1.876 177.683 175.800 0.012 0.000 1.090 139 F CA 1.980 59.959 58.000 -0.035 0.000 1.293 139 F CB -0.137 38.817 39.000 -0.077 0.000 1.013 139 F HN 0.189 nan 8.300 nan 0.000 0.486 140 D N -0.147 120.250 120.400 -0.005 0.000 2.097 140 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 140 D C 1.778 178.017 176.300 -0.102 0.000 0.984 140 D CA 1.569 55.528 54.000 -0.067 0.000 0.826 140 D CB -0.753 40.064 40.800 0.029 0.000 0.973 140 D HN 0.388 nan 8.370 nan 0.000 0.460 141 N N 0.132 118.799 118.700 -0.054 0.000 2.094 141 N HA -0.113 4.627 4.740 -0.000 0.000 0.191 141 N C 1.802 177.260 175.510 -0.087 0.000 1.023 141 N CA 0.623 53.645 53.050 -0.046 0.000 0.857 141 N CB -0.038 38.442 38.487 -0.012 0.000 1.013 141 N HN 0.139 nan 8.380 nan 0.000 0.426 142 I N 0.805 121.292 120.570 -0.137 0.000 2.315 142 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 142 I C 1.809 177.790 176.117 -0.226 0.000 1.117 142 I CA 0.669 61.869 61.300 -0.167 0.000 1.404 142 I CB -0.151 37.742 38.000 -0.179 0.000 1.071 142 I HN 0.198 nan 8.210 nan 0.000 0.419 143 I N 0.502 120.864 120.570 -0.347 0.000 2.394 143 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 143 I C 2.608 178.641 176.117 -0.139 0.000 1.136 143 I CA 1.311 62.439 61.300 -0.286 0.000 1.425 143 I CB -1.006 36.803 38.000 -0.319 0.000 1.079 143 I HN 0.166 nan 8.210 nan 0.000 0.425 144 S N 0.552 116.186 115.700 -0.110 0.000 2.383 144 S HA -0.235 4.235 4.470 -0.000 0.000 0.229 144 S C 1.794 176.364 174.600 -0.049 0.000 1.030 144 S CA 1.131 59.295 58.200 -0.060 0.000 1.002 144 S CB -0.306 62.868 63.200 -0.043 0.000 0.829 144 S HN 0.544 nan 8.310 nan 0.000 0.467 145 Q N 0.280 120.045 119.800 -0.058 0.000 2.364 145 Q HA 0.034 4.374 4.340 -0.000 0.000 0.209 145 Q C 1.293 177.273 176.000 -0.033 0.000 0.977 145 Q CA 0.479 56.259 55.803 -0.039 0.000 0.885 145 Q CB -0.390 28.324 28.738 -0.039 0.000 0.941 145 Q HN 0.646 nan 8.270 nan 0.000 0.464 146 G N 1.015 109.789 108.800 -0.043 0.000 2.338 146 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.296 146 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.296 146 G C 0.555 175.443 174.900 -0.020 0.000 1.040 146 G CA 0.493 45.575 45.100 -0.029 0.000 1.004 146 G HN 0.467 nan 8.290 nan 0.000 0.509 147 V N -3.381 116.518 119.914 -0.024 0.000 3.539 147 V HA 0.509 4.629 4.120 -0.000 0.000 0.262 147 V C 1.318 177.411 176.094 -0.001 0.000 1.381 147 V CA 0.194 62.488 62.300 -0.010 0.000 1.060 147 V CB 0.025 31.843 31.823 -0.009 0.000 0.842 147 V HN 0.326 nan 8.190 nan 0.000 0.445 148 L N 2.106 123.325 121.223 -0.007 0.000 2.410 148 L HA 0.256 4.596 4.340 -0.000 0.000 0.273 148 L C 1.755 178.646 176.870 0.034 0.000 1.152 148 L CA 0.241 55.094 54.840 0.021 0.000 0.855 148 L CB 0.906 42.978 42.059 0.022 0.000 1.129 148 L HN 0.267 nan 8.230 nan 0.000 0.463 149 K N 1.719 122.148 120.400 0.048 0.000 2.113 149 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 149 K C 0.195 176.827 176.600 0.053 0.000 1.047 149 K CA 1.316 57.631 56.287 0.047 0.000 0.928 149 K CB 0.373 32.905 32.500 0.053 0.000 0.716 149 K HN 0.519 nan 8.250 nan 0.000 0.446 150 E N -0.012 120.234 120.200 0.076 0.000 2.383 150 E HA 0.038 4.388 4.350 -0.000 0.000 0.275 150 E C -1.576 175.105 176.600 0.135 0.000 0.918 150 E CA -0.564 55.885 56.400 0.082 0.000 0.764 150 E CB 1.682 31.424 29.700 0.070 0.000 1.252 150 E HN 0.036 nan 8.360 nan 0.000 0.449 151 D N 1.714 122.195 120.400 0.134 0.000 2.801 151 D HA 0.219 4.859 4.640 -0.000 0.000 0.232 151 D C -0.614 175.881 176.300 0.325 0.000 1.128 151 D CA -0.069 54.068 54.000 0.228 0.000 1.003 151 D CB -0.504 40.391 40.800 0.157 0.000 1.110 151 D HN 0.257 nan 8.370 nan 0.000 0.477 152 V N -1.071 119.057 119.914 0.357 0.000 3.242 152 V HA 0.807 4.927 4.120 -0.000 0.000 0.298 152 V C -1.209 174.988 176.094 0.170 0.000 1.352 152 V CA -1.251 61.134 62.300 0.142 0.000 1.052 152 V CB 1.718 33.521 31.823 -0.032 0.000 1.101 152 V HN 0.056 nan 8.190 nan 0.000 0.446 153 F N -0.364 119.501 119.950 -0.143 0.000 2.588 153 F HA 0.958 5.485 4.527 -0.000 0.000 0.310 153 F C -0.405 175.358 175.800 -0.062 0.000 1.082 153 F CA -0.768 57.133 58.000 -0.165 0.000 0.929 153 F CB 1.718 40.468 39.000 -0.416 0.000 1.254 153 F HN 0.553 nan 8.300 nan 0.000 0.455 154 S N 1.585 117.348 115.700 0.106 0.000 2.566 154 S HA 0.735 5.205 4.470 -0.000 0.000 0.298 154 S C -1.595 172.918 174.600 -0.144 0.000 1.083 154 S CA -0.525 57.676 58.200 0.001 0.000 0.978 154 S CB 1.471 64.718 63.200 0.079 0.000 1.073 154 S HN 0.488 nan 8.310 nan 0.000 0.491 155 F N 2.155 121.865 119.950 -0.399 0.000 2.482 155 F HA 0.490 5.017 4.527 -0.000 0.000 0.331 155 F C -0.621 174.788 175.800 -0.651 0.000 1.115 155 F CA -0.735 56.994 58.000 -0.451 0.000 0.955 155 F CB 1.313 40.050 39.000 -0.438 0.000 1.136 155 F HN 0.575 nan 8.300 nan 0.000 0.452 156 Y N 4.669 124.714 120.300 -0.426 0.000 2.338 156 Y HA 0.485 5.035 4.550 -0.000 0.000 0.333 156 Y C -1.883 174.026 175.900 0.016 0.000 0.968 156 Y CA -1.586 56.380 58.100 -0.224 0.000 1.123 156 Y CB 0.842 39.272 38.460 -0.051 0.000 1.165 156 Y HN 0.559 nan 8.280 nan 0.000 0.452 157 Y N 5.851 125.666 120.300 -0.808 0.000 2.328 157 Y HA 0.260 4.810 4.550 -0.000 0.000 0.336 157 Y C 0.047 175.466 175.900 -0.801 0.000 0.960 157 Y CA -1.234 56.404 58.100 -0.770 0.000 1.134 157 Y CB 1.621 39.573 38.460 -0.847 0.000 1.166 157 Y HN 0.653 nan 8.280 nan 0.000 0.464 158 N N 2.585 121.036 118.700 -0.416 0.000 2.405 158 N HA 0.348 5.088 4.740 -0.000 0.000 0.269 158 N C -0.809 174.733 175.510 0.054 0.000 1.249 158 N CA -0.432 52.507 53.050 -0.184 0.000 0.974 158 N CB 0.830 39.326 38.487 0.015 0.000 1.204 158 N HN 0.591 nan 8.380 nan 0.000 0.565 159 R N 0.162 120.711 120.500 0.082 0.000 2.540 159 R HA 0.236 4.576 4.340 -0.000 0.000 0.287 159 R C -0.866 175.477 176.300 0.072 0.000 0.980 159 R CA -0.799 55.359 56.100 0.096 0.000 0.966 159 R CB 0.621 30.974 30.300 0.089 0.000 1.106 159 R HN 0.514 nan 8.270 nan 0.000 0.480 160 D N 0.856 121.290 120.400 0.056 0.000 2.434 160 D HA -0.001 4.639 4.640 -0.000 0.000 0.252 160 D C 0.258 176.577 176.300 0.031 0.000 1.185 160 D CA 0.528 54.536 54.000 0.013 0.000 0.886 160 D CB 0.984 41.772 40.800 -0.020 0.000 1.148 160 D HN 0.397 nan 8.370 nan 0.000 0.483 161 S N 2.878 118.593 115.700 0.024 0.000 2.288 161 S HA -0.036 4.434 4.470 -0.000 0.000 0.198 161 S C 1.006 175.621 174.600 0.025 0.000 1.021 161 S CA 0.492 58.711 58.200 0.033 0.000 0.973 161 S CB -0.010 63.210 63.200 0.034 0.000 0.946 161 S HN 0.691 nan 8.310 nan 0.000 0.470 162 E N -0.028 120.182 120.200 0.017 0.000 4.146 162 E HA -0.145 4.205 4.350 -0.000 0.000 0.388 162 E C 0.367 176.978 176.600 0.018 0.000 0.536 162 E CA 1.144 57.553 56.400 0.014 0.000 1.655 162 E CB -1.467 28.242 29.700 0.015 0.000 1.924 162 E HN 0.530 nan 8.360 nan 0.000 0.422 163 N N -0.680 118.033 118.700 0.021 0.000 2.118 163 N HA 0.156 4.896 4.740 -0.000 0.000 0.226 163 N C -0.461 175.063 175.510 0.022 0.000 1.305 163 N CA 0.497 53.560 53.050 0.020 0.000 0.890 163 N CB 1.232 39.731 38.487 0.019 0.000 1.118 163 N HN 0.051 nan 8.380 nan 0.000 0.511 164 S N 0.686 116.401 115.700 0.026 0.000 2.605 164 S HA 0.254 4.724 4.470 -0.000 0.000 0.308 164 S C -0.313 174.305 174.600 0.031 0.000 1.113 164 S CA -0.259 57.959 58.200 0.030 0.000 1.049 164 S CB 1.577 64.800 63.200 0.038 0.000 1.001 164 S HN 0.052 nan 8.310 nan 0.000 0.480 165 Q N 2.804 122.622 119.800 0.030 0.000 2.292 165 Q HA 0.319 4.659 4.340 -0.000 0.000 0.235 165 Q C 0.584 176.607 176.000 0.038 0.000 0.910 165 Q CA 0.247 56.068 55.803 0.029 0.000 0.952 165 Q CB -0.533 28.220 28.738 0.026 0.000 1.089 165 Q HN 0.652 nan 8.270 nan 0.000 0.431 166 S N -0.474 115.254 115.700 0.047 0.000 2.589 166 S HA 0.019 4.489 4.470 -0.000 0.000 0.256 166 S C -0.154 174.490 174.600 0.074 0.000 1.383 166 S CA -0.489 57.753 58.200 0.070 0.000 0.983 166 S CB 0.186 63.438 63.200 0.087 0.000 0.908 166 S HN 0.539 nan 8.310 nan 0.000 0.572 167 L N 2.625 123.916 121.223 0.114 0.000 2.360 167 L HA 0.444 4.784 4.340 -0.000 0.000 0.276 167 L C 1.304 178.238 176.870 0.107 0.000 1.121 167 L CA 0.606 55.517 54.840 0.118 0.000 0.845 167 L CB 0.392 42.559 42.059 0.180 0.000 1.143 167 L HN 0.707 nan 8.230 nan 0.000 0.452 168 G N 3.295 112.119 108.800 0.041 0.000 2.408 168 G HA2 0.369 4.329 3.960 -0.000 0.000 0.217 168 G HA3 0.369 4.329 3.960 -0.000 0.000 0.217 168 G C 0.542 175.480 174.900 0.064 0.000 1.150 168 G CA 0.627 45.726 45.100 -0.001 0.000 0.776 168 G HN 1.152 nan 8.290 nan 0.000 0.542 169 G N -2.102 106.747 108.800 0.081 0.000 2.322 169 G HA2 0.489 4.449 3.960 -0.000 0.000 0.295 169 G HA3 0.489 4.449 3.960 -0.000 0.000 0.295 169 G C -2.065 172.905 174.900 0.117 0.000 1.369 169 G CA -0.307 44.844 45.100 0.085 0.000 0.821 169 G HN 0.381 nan 8.290 nan 0.000 0.536 170 Q N -0.551 119.317 119.800 0.114 0.000 2.353 170 Q HA 0.580 4.920 4.340 -0.000 0.000 0.275 170 Q C -1.750 174.135 176.000 -0.191 0.000 1.029 170 Q CA -0.728 55.066 55.803 -0.015 0.000 0.848 170 Q CB 2.361 31.110 28.738 0.019 0.000 1.390 170 Q HN 0.584 nan 8.270 nan 0.000 0.401 171 I N 2.897 123.256 120.570 -0.352 0.000 2.406 171 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 171 I C -0.631 175.299 176.117 -0.312 0.000 0.999 171 I CA -1.037 59.910 61.300 -0.587 0.000 1.124 171 I CB 2.057 39.446 38.000 -1.019 0.000 1.289 171 I HN 0.303 nan 8.210 nan 0.000 0.441 172 V N 7.290 127.103 119.914 -0.169 0.000 2.357 172 V HA 0.372 4.492 4.120 -0.000 0.000 0.284 172 V C 0.032 176.146 176.094 0.034 0.000 1.018 172 V CA -0.546 61.743 62.300 -0.018 0.000 0.841 172 V CB 1.494 33.382 31.823 0.108 0.000 0.991 172 V HN 0.483 nan 8.190 nan 0.000 0.437 173 L N 4.753 126.004 121.223 0.047 0.000 2.281 173 L HA 0.654 4.994 4.340 -0.000 0.000 0.285 173 L C 1.294 178.294 176.870 0.216 0.000 1.074 173 L CA 0.520 55.472 54.840 0.187 0.000 0.817 173 L CB 0.962 43.121 42.059 0.167 0.000 1.168 173 L HN 0.939 nan 8.230 nan 0.000 0.434 174 G N 2.075 111.057 108.800 0.304 0.000 2.194 174 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.236 174 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.236 174 G C 0.246 175.241 174.900 0.157 0.000 0.987 174 G CA -0.164 45.067 45.100 0.218 0.000 0.635 174 G HN 1.169 nan 8.290 nan 0.000 0.520 175 G N -1.297 107.593 108.800 0.151 0.000 2.450 175 G HA2 0.840 4.800 3.960 -0.000 0.000 0.273 175 G HA3 0.840 4.800 3.960 -0.000 0.000 0.273 175 G C -0.485 174.515 174.900 0.166 0.000 1.221 175 G CA 0.977 46.156 45.100 0.133 0.000 0.900 175 G HN 1.942 nan 8.290 nan 0.000 0.483 176 S N -0.945 114.895 115.700 0.232 0.000 2.618 176 S HA 0.668 5.138 4.470 -0.000 0.000 0.277 176 S C -2.182 172.638 174.600 0.367 0.000 1.138 176 S CA -0.505 57.931 58.200 0.393 0.000 0.844 176 S CB 2.643 66.130 63.200 0.478 0.000 1.127 176 S HN 0.643 nan 8.310 nan 0.000 0.474 177 D N 1.106 121.749 120.400 0.405 0.000 2.460 177 D HA 0.486 5.126 4.640 -0.000 0.000 0.232 177 D C -1.916 174.343 176.300 -0.069 0.000 1.079 177 D CA -2.267 51.847 54.000 0.191 0.000 0.864 177 D CB 1.648 42.595 40.800 0.244 0.000 1.048 177 D HN 0.174 nan 8.370 nan 0.000 0.523 178 P HA -0.165 nan 4.420 nan 0.000 0.218 178 P C 1.264 178.140 177.300 -0.707 0.000 1.146 178 P CA 0.909 63.530 63.100 -0.798 0.000 0.813 178 P CB 0.392 31.840 31.700 -0.420 0.000 0.778 179 Q N -1.526 118.002 119.800 -0.454 0.000 2.226 179 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 179 Q C 1.180 176.758 176.000 -0.703 0.000 0.975 179 Q CA 1.570 57.065 55.803 -0.514 0.000 0.866 179 Q CB -0.801 27.650 28.738 -0.478 0.000 0.915 179 Q HN 0.567 nan 8.270 nan 0.000 0.440 180 H N -1.508 117.321 119.070 -0.403 0.000 2.520 180 H HA 0.136 4.691 4.556 -0.000 0.000 0.284 180 H C -0.669 174.516 175.328 -0.237 0.000 1.037 180 H CA -0.262 55.536 56.048 -0.417 0.000 1.168 180 H CB 0.210 29.589 29.762 -0.639 0.000 1.497 180 H HN 0.149 nan 8.280 nan 0.000 0.547 181 Y N -2.405 117.675 120.300 -0.366 0.000 2.588 181 Y HA 0.560 5.110 4.550 -0.000 0.000 0.343 181 Y C -0.910 174.838 175.900 -0.253 0.000 1.065 181 Y CA -1.672 56.242 58.100 -0.310 0.000 1.038 181 Y CB 1.264 39.396 38.460 -0.546 0.000 1.297 181 Y HN -0.156 nan 8.280 nan 0.000 0.467 182 E N 1.245 121.442 120.200 -0.006 0.000 2.204 182 E HA 0.524 4.874 4.350 -0.000 0.000 0.276 182 E C 0.452 177.045 176.600 -0.012 0.000 0.974 182 E CA 0.105 56.469 56.400 -0.060 0.000 0.815 182 E CB 1.337 31.026 29.700 -0.017 0.000 1.119 182 E HN 1.174 nan 8.360 nan 0.000 0.393 183 G N 3.462 112.229 108.800 -0.054 0.000 2.564 183 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.273 183 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.273 183 G C -0.547 174.359 174.900 0.009 0.000 1.242 183 G CA 0.171 45.259 45.100 -0.020 0.000 0.951 183 G HN 0.672 nan 8.290 nan 0.000 0.564 184 N N -0.844 117.864 118.700 0.013 0.000 2.432 184 N HA 0.691 5.431 4.740 -0.000 0.000 0.292 184 N C -0.382 175.098 175.510 -0.049 0.000 1.193 184 N CA -0.718 52.350 53.050 0.030 0.000 0.878 184 N CB 1.000 39.555 38.487 0.114 0.000 1.252 184 N HN 0.426 nan 8.380 nan 0.000 0.520 185 F N 0.113 120.056 119.950 -0.012 0.000 2.406 185 F HA 0.202 4.729 4.527 -0.000 0.000 0.327 185 F C 0.949 176.670 175.800 -0.132 0.000 1.153 185 F CA 0.149 58.025 58.000 -0.207 0.000 1.218 185 F CB 0.603 39.245 39.000 -0.597 0.000 1.215 185 F HN 0.322 nan 8.300 nan 0.000 0.570 186 H N 1.863 120.900 119.070 -0.055 0.000 2.689 186 H HA 0.326 4.882 4.556 -0.000 0.000 0.346 186 H C -1.675 173.559 175.328 -0.156 0.000 1.037 186 H CA -0.722 55.339 56.048 0.022 0.000 1.234 186 H CB 1.017 30.845 29.762 0.110 0.000 1.572 186 H HN 0.524 nan 8.280 nan 0.000 0.524 187 Y N 3.521 123.544 120.300 -0.462 0.000 2.453 187 Y HA 0.423 4.973 4.550 -0.000 0.000 0.326 187 Y C -0.009 175.732 175.900 -0.265 0.000 1.186 187 Y CA -0.939 56.976 58.100 -0.309 0.000 1.200 187 Y CB 1.295 39.596 38.460 -0.265 0.000 1.247 187 Y HN 0.420 nan 8.280 nan 0.000 0.482 188 I N 1.284 121.865 120.570 0.019 0.000 2.499 188 I HA 0.264 4.434 4.170 -0.000 0.000 0.288 188 I C -0.689 175.447 176.117 0.032 0.000 1.048 188 I CA -0.840 60.489 61.300 0.049 0.000 1.062 188 I CB 1.491 39.539 38.000 0.079 0.000 1.238 188 I HN 0.562 nan 8.210 nan 0.000 0.426 189 N N 5.128 123.845 118.700 0.028 0.000 2.482 189 N HA 0.449 5.189 4.740 -0.000 0.000 0.260 189 N C -0.653 174.871 175.510 0.023 0.000 1.236 189 N CA -0.665 52.395 53.050 0.018 0.000 0.938 189 N CB 0.743 39.230 38.487 0.001 0.000 1.128 189 N HN 0.382 nan 8.380 nan 0.000 0.448 190 L N 1.678 122.909 121.223 0.014 0.000 2.453 190 L HA 0.114 4.454 4.340 -0.000 0.000 0.261 190 L C 1.493 178.342 176.870 -0.034 0.000 1.179 190 L CA -0.605 54.231 54.840 -0.006 0.000 0.813 190 L CB 0.510 42.529 42.059 -0.066 0.000 1.110 190 L HN 0.585 nan 8.230 nan 0.000 0.466 191 I N 0.360 120.907 120.570 -0.038 0.000 2.676 191 I HA -0.080 4.090 4.170 -0.000 0.000 0.259 191 I C 0.686 176.757 176.117 -0.077 0.000 1.194 191 I CA 1.286 62.562 61.300 -0.039 0.000 1.473 191 I CB -1.158 36.827 38.000 -0.025 0.000 1.096 191 I HN 0.746 nan 8.210 nan 0.000 0.443 192 K N -1.256 119.064 120.400 -0.133 0.000 2.818 192 K HA 0.197 4.517 4.320 -0.000 0.000 0.287 192 K C -0.723 175.675 176.600 -0.336 0.000 1.061 192 K CA -0.667 55.510 56.287 -0.182 0.000 0.858 192 K CB 0.217 32.627 32.500 -0.150 0.000 1.456 192 K HN -0.211 nan 8.250 nan 0.000 0.364 193 T N 0.289 114.611 114.554 -0.386 0.000 2.856 193 T HA 0.423 4.773 4.350 -0.000 0.000 0.306 193 T C 1.284 175.475 174.700 -0.849 0.000 1.062 193 T CA 0.949 62.630 62.100 -0.699 0.000 1.083 193 T CB 0.738 69.347 68.868 -0.432 0.000 0.984 193 T HN 1.214 nan 8.240 nan 0.000 0.542 194 G N -0.056 107.779 108.800 -1.609 0.000 2.232 194 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.226 194 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.226 194 G C -0.060 174.477 174.900 -0.605 0.000 0.996 194 G CA -0.088 44.492 45.100 -0.867 0.000 0.626 194 G HN 0.946 nan 8.290 nan 0.000 0.509 195 V N -0.543 118.932 119.914 -0.732 0.000 2.711 195 V HA 0.493 4.613 4.120 -0.000 0.000 0.304 195 V C -0.339 175.650 176.094 -0.174 0.000 1.097 195 V CA -0.828 61.322 62.300 -0.250 0.000 0.906 195 V CB 1.604 33.362 31.823 -0.109 0.000 1.015 195 V HN 0.333 nan 8.190 nan 0.000 0.427 196 W N 3.335 124.787 121.300 0.254 0.000 1.303 196 W HA 0.378 5.038 4.660 -0.000 0.000 0.478 196 W C 0.664 177.266 176.519 0.138 0.000 0.604 196 W CA 0.096 57.597 57.345 0.260 0.000 2.319 196 W CB 0.152 29.789 29.460 0.295 0.000 1.443 196 W HN 0.542 nan 8.180 nan 0.000 0.249 197 Q N 2.127 122.053 119.800 0.210 0.000 2.342 197 Q HA 0.631 4.971 4.340 -0.000 0.000 0.267 197 Q C -0.197 175.856 176.000 0.089 0.000 1.038 197 Q CA -0.751 55.132 55.803 0.133 0.000 0.832 197 Q CB 1.835 30.618 28.738 0.075 0.000 1.323 197 Q HN 0.403 nan 8.270 nan 0.000 0.448 198 I N -1.152 119.464 120.570 0.076 0.000 3.239 198 I HA 0.584 4.754 4.170 -0.000 0.000 0.314 198 I C -1.030 175.111 176.117 0.040 0.000 1.126 198 I CA -1.282 60.048 61.300 0.051 0.000 0.973 198 I CB 2.026 40.057 38.000 0.052 0.000 1.252 198 I HN 0.464 nan 8.210 nan 0.000 0.463 199 Q N 2.472 122.293 119.800 0.035 0.000 2.261 199 Q HA 0.521 4.861 4.340 -0.000 0.000 0.252 199 Q C -1.156 174.863 176.000 0.032 0.000 0.915 199 Q CA -0.071 55.755 55.803 0.038 0.000 0.915 199 Q CB 1.405 30.168 28.738 0.041 0.000 1.204 199 Q HN 0.749 nan 8.270 nan 0.000 0.421 200 M N 3.539 123.156 119.600 0.030 0.000 2.253 200 M HA 0.413 4.893 4.480 -0.000 0.000 0.314 200 M C -0.872 175.456 176.300 0.047 0.000 1.019 200 M CA -0.473 54.836 55.300 0.014 0.000 0.932 200 M CB 1.295 33.862 32.600 -0.055 0.000 1.606 200 M HN 0.507 nan 8.290 nan 0.000 0.430 201 K N 2.906 123.379 120.400 0.121 0.000 2.577 201 K HA 0.559 4.879 4.320 -0.000 0.000 0.210 201 K C -0.404 176.228 176.600 0.053 0.000 1.048 201 K CA 0.074 56.438 56.287 0.129 0.000 1.188 201 K CB 0.504 33.153 32.500 0.249 0.000 0.910 201 K HN 0.854 nan 8.250 nan 0.000 0.483 202 G N -0.789 108.010 108.800 -0.002 0.000 2.435 202 G HA2 0.022 3.982 3.960 -0.000 0.000 0.603 202 G HA3 0.022 3.982 3.960 -0.000 0.000 0.603 202 G C -1.611 173.197 174.900 -0.153 0.000 1.496 202 G CA -1.166 43.888 45.100 -0.077 0.000 0.896 202 G HN -0.071 nan 8.290 nan 0.000 0.657 203 V N 1.486 121.243 119.914 -0.262 0.000 2.407 203 V HA 0.674 4.794 4.120 -0.000 0.000 0.291 203 V C 0.438 176.341 176.094 -0.317 0.000 1.018 203 V CA -0.647 61.391 62.300 -0.438 0.000 0.842 203 V CB 1.593 32.980 31.823 -0.726 0.000 0.996 203 V HN 0.926 nan 8.190 nan 0.000 0.426 204 S N 3.631 119.155 115.700 -0.293 0.000 2.541 204 S HA 0.613 5.083 4.470 -0.000 0.000 0.283 204 S C -0.218 174.256 174.600 -0.210 0.000 1.196 204 S CA -0.553 57.528 58.200 -0.199 0.000 1.062 204 S CB 1.832 64.950 63.200 -0.138 0.000 1.009 204 S HN 0.457 nan 8.310 nan 0.000 0.502 205 V N 3.521 123.347 119.914 -0.147 0.000 2.293 205 V HA 0.617 4.737 4.120 -0.000 0.000 0.275 205 V C 1.019 177.070 176.094 -0.073 0.000 1.021 205 V CA 0.455 62.682 62.300 -0.123 0.000 0.815 205 V CB -0.017 31.744 31.823 -0.103 0.000 1.025 205 V HN 1.238 nan 8.190 nan 0.000 0.448 206 G N 5.467 114.235 108.800 -0.054 0.000 2.574 206 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.301 206 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.301 206 G C 0.470 175.348 174.900 -0.038 0.000 1.166 206 G CA 0.368 45.451 45.100 -0.028 0.000 0.971 206 G HN 1.581 nan 8.290 nan 0.000 0.542 207 S N -0.688 114.992 115.700 -0.033 0.000 2.222 207 S HA 0.715 5.185 4.470 -0.000 0.000 0.173 207 S C -0.306 174.270 174.600 -0.040 0.000 1.466 207 S CA 0.686 58.864 58.200 -0.036 0.000 1.184 207 S CB 0.797 63.982 63.200 -0.026 0.000 1.168 207 S HN 1.547 nan 8.310 nan 0.000 0.475 208 S N 0.986 116.655 115.700 -0.053 0.000 2.325 208 S HA 0.145 4.615 4.470 -0.000 0.000 0.228 208 S C -0.305 174.253 174.600 -0.069 0.000 0.942 208 S CA -0.763 57.406 58.200 -0.053 0.000 1.070 208 S CB 0.922 64.097 63.200 -0.043 0.000 1.232 208 S HN 0.484 nan 8.310 nan 0.000 0.405 209 T N 3.955 118.464 114.554 -0.074 0.000 4.578 209 T HA 0.058 4.408 4.350 -0.000 0.000 0.236 209 T C 1.532 176.192 174.700 -0.067 0.000 1.038 209 T CA 0.009 62.056 62.100 -0.089 0.000 1.067 209 T CB -0.882 67.929 68.868 -0.096 0.000 1.390 209 T HN 0.653 nan 8.240 nan 0.000 1.076 210 L N -0.715 120.472 121.223 -0.059 0.000 2.612 210 L HA 0.484 4.824 4.340 -0.000 0.000 0.230 210 L C -0.157 176.703 176.870 -0.017 0.000 1.140 210 L CA 0.338 55.157 54.840 -0.035 0.000 0.896 210 L CB -0.216 41.824 42.059 -0.030 0.000 1.065 210 L HN 0.280 nan 8.230 nan 0.000 0.447 211 L N 0.139 121.345 121.223 -0.029 0.000 2.422 211 L HA 0.308 4.648 4.340 -0.000 0.000 0.264 211 L C 0.347 177.220 176.870 0.004 0.000 0.984 211 L CA -0.871 53.981 54.840 0.021 0.000 0.819 211 L CB 2.068 44.159 42.059 0.054 0.000 1.330 211 L HN 0.155 nan 8.230 nan 0.000 0.410 212 c N 1.585 120.232 118.600 0.079 0.000 4.350 212 c HA -0.155 4.415 4.570 -0.000 0.000 0.302 212 c C 1.638 175.736 174.090 0.013 0.000 1.390 212 c CA 0.684 57.054 56.329 0.068 0.000 2.016 212 c CB -1.712 40.804 42.510 0.011 0.000 1.271 212 c HN 1.072 nan 8.230 nan 0.000 0.760 213 E N 0.834 121.040 120.200 0.010 0.000 2.085 213 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 213 E C 1.125 177.723 176.600 -0.003 0.000 0.994 213 E CA 2.055 58.449 56.400 -0.009 0.000 0.801 213 E CB -0.067 29.629 29.700 -0.007 0.000 0.743 213 E HN 0.782 nan 8.360 nan 0.000 0.453 214 D N -0.041 120.367 120.400 0.015 0.000 2.722 214 D HA 0.294 4.934 4.640 -0.000 0.000 0.239 214 D C 0.060 176.377 176.300 0.029 0.000 1.249 214 D CA 0.564 54.574 54.000 0.018 0.000 0.830 214 D CB 0.123 40.934 40.800 0.020 0.000 1.025 214 D HN 0.189 nan 8.370 nan 0.000 0.486 215 G N 0.448 109.267 108.800 0.031 0.000 2.728 215 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.686 215 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.686 215 G C 0.129 175.069 174.900 0.065 0.000 1.337 215 G CA -0.616 44.510 45.100 0.044 0.000 0.861 215 G HN 0.693 nan 8.290 nan 0.000 0.597 216 c N 0.387 119.033 118.600 0.076 0.000 3.272 216 c HA 0.878 5.448 4.570 -0.000 0.000 0.363 216 c C -0.057 174.104 174.090 0.118 0.000 1.514 216 c CA -1.254 55.151 56.329 0.126 0.000 1.185 216 c CB 0.788 43.431 42.510 0.222 0.000 1.716 216 c HN 1.203 nan 8.230 nan 0.000 0.440 217 L N 1.328 122.651 121.223 0.167 0.000 2.332 217 L HA 0.833 5.173 4.340 -0.000 0.000 0.269 217 L C 0.220 177.195 176.870 0.175 0.000 1.016 217 L CA -0.482 54.439 54.840 0.135 0.000 0.809 217 L CB 1.538 43.663 42.059 0.110 0.000 1.280 217 L HN 1.114 nan 8.230 nan 0.000 0.447 218 A N 2.254 125.139 122.820 0.109 0.000 2.442 218 A HA 0.540 4.860 4.320 -0.000 0.000 0.284 218 A C -1.126 176.500 177.584 0.071 0.000 1.058 218 A CA -0.372 51.718 52.037 0.088 0.000 0.738 218 A CB 1.050 20.031 19.000 -0.031 0.000 1.242 218 A HN 0.630 nan 8.150 nan 0.000 0.421 219 L N 3.077 124.357 121.223 0.095 0.000 2.290 219 L HA 0.365 4.705 4.340 -0.000 0.000 0.284 219 L C -0.486 176.436 176.870 0.086 0.000 1.078 219 L CA -0.578 54.333 54.840 0.118 0.000 0.815 219 L CB 1.478 43.612 42.059 0.125 0.000 1.162 219 L HN 0.491 nan 8.230 nan 0.000 0.435 220 V N 3.513 123.517 119.914 0.151 0.000 2.322 220 V HA 0.134 4.254 4.120 -0.000 0.000 0.258 220 V C -0.252 175.936 176.094 0.157 0.000 1.074 220 V CA -0.337 62.042 62.300 0.132 0.000 0.909 220 V CB 0.894 32.828 31.823 0.185 0.000 1.090 220 V HN 0.578 nan 8.190 nan 0.000 0.486 221 D N 3.359 123.798 120.400 0.066 0.000 2.453 221 D HA 0.213 4.853 4.640 -0.000 0.000 0.238 221 D C 1.303 177.569 176.300 -0.057 0.000 1.088 221 D CA -0.171 53.837 54.000 0.014 0.000 0.854 221 D CB 1.972 42.806 40.800 0.055 0.000 1.076 221 D HN 0.553 nan 8.370 nan 0.000 0.533 222 T N -0.014 114.403 114.554 -0.228 0.000 3.118 222 T HA 0.079 4.429 4.350 -0.000 0.000 0.260 222 T C 1.467 176.150 174.700 -0.028 0.000 1.139 222 T CA 0.475 62.399 62.100 -0.292 0.000 1.085 222 T CB 0.073 68.328 68.868 -1.021 0.000 0.934 222 T HN 0.299 nan 8.240 nan 0.000 0.518 223 G N 0.345 109.119 108.800 -0.044 0.000 3.371 223 G HA2 0.579 4.538 3.960 -0.000 0.000 0.248 223 G HA3 0.579 4.538 3.960 -0.000 0.000 0.248 223 G C 0.227 175.130 174.900 0.006 0.000 1.161 223 G CA -0.053 45.038 45.100 -0.015 0.000 0.796 223 G HN 0.778 nan 8.290 nan 0.000 0.539 224 A N -0.178 122.661 122.820 0.030 0.000 2.318 224 A HA 0.668 4.988 4.320 -0.000 0.000 0.317 224 A C 1.200 178.776 177.584 -0.014 0.000 1.159 224 A CA -0.237 51.814 52.037 0.024 0.000 0.799 224 A CB 1.332 20.366 19.000 0.057 0.000 1.194 224 A HN 0.072 nan 8.150 nan 0.000 0.479 225 S N 0.853 116.464 115.700 -0.148 0.000 2.382 225 S HA -0.026 4.444 4.470 -0.000 0.000 0.228 225 S C 0.232 174.535 174.600 -0.496 0.000 1.027 225 S CA 1.607 59.558 58.200 -0.415 0.000 0.991 225 S CB -0.391 62.315 63.200 -0.823 0.000 0.823 225 S HN 0.729 nan 8.310 nan 0.000 0.469 226 Y N -0.967 119.382 120.300 0.082 0.000 2.773 226 Y HA 0.601 5.151 4.550 -0.000 0.000 0.323 226 Y C 0.005 175.974 175.900 0.115 0.000 1.183 226 Y CA -1.454 56.710 58.100 0.107 0.000 1.144 226 Y CB 0.525 39.042 38.460 0.094 0.000 1.340 226 Y HN -0.126 nan 8.280 nan 0.000 0.531 227 I N 1.629 122.409 120.570 0.349 0.000 2.472 227 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 227 I C -0.222 176.059 176.117 0.273 0.000 1.016 227 I CA -0.050 61.408 61.300 0.263 0.000 1.348 227 I CB 1.190 39.363 38.000 0.290 0.000 1.417 227 I HN 0.688 nan 8.210 nan 0.000 0.521 228 S N 3.839 119.676 115.700 0.228 0.000 2.595 228 S HA 0.917 5.387 4.470 -0.000 0.000 0.281 228 S C -0.592 173.958 174.600 -0.083 0.000 1.117 228 S CA -0.633 57.630 58.200 0.104 0.000 0.873 228 S CB 2.198 65.449 63.200 0.084 0.000 1.108 228 S HN 0.827 nan 8.310 nan 0.000 0.477 229 G N 0.605 109.136 108.800 -0.449 0.000 2.949 229 G HA2 0.665 4.625 3.960 -0.000 0.000 0.285 229 G HA3 0.665 4.625 3.960 -0.000 0.000 0.285 229 G C -0.409 174.121 174.900 -0.618 0.000 1.395 229 G CA -0.384 44.027 45.100 -1.149 0.000 0.901 229 G HN 1.417 nan 8.290 nan 0.000 0.519 230 S N -1.047 114.290 115.700 -0.605 0.000 2.593 230 S HA 0.252 4.722 4.470 -0.000 0.000 0.269 230 S C 1.420 175.891 174.600 -0.214 0.000 1.334 230 S CA 0.686 58.713 58.200 -0.287 0.000 1.015 230 S CB 1.141 64.217 63.200 -0.206 0.000 0.912 230 S HN 0.537 nan 8.310 nan 0.000 0.541 231 T N 2.206 116.697 114.554 -0.105 0.000 2.624 231 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 231 T C 2.280 176.949 174.700 -0.053 0.000 1.041 231 T CA 2.358 64.429 62.100 -0.049 0.000 1.159 231 T CB -0.975 67.892 68.868 -0.000 0.000 0.863 231 T HN 0.932 nan 8.240 nan 0.000 0.434 232 S N 1.046 116.715 115.700 -0.051 0.000 2.348 232 S HA -0.128 4.342 4.470 -0.000 0.000 0.221 232 S C 2.345 176.910 174.600 -0.059 0.000 1.033 232 S CA 1.687 59.866 58.200 -0.035 0.000 1.010 232 S CB -0.888 62.300 63.200 -0.019 0.000 0.891 232 S HN 0.377 nan 8.310 nan 0.000 0.442 233 S N 1.974 117.613 115.700 -0.102 0.000 2.368 233 S HA -0.087 4.383 4.470 -0.000 0.000 0.226 233 S C 1.838 176.368 174.600 -0.118 0.000 1.044 233 S CA 1.663 59.804 58.200 -0.098 0.000 1.062 233 S CB -0.624 62.401 63.200 -0.291 0.000 0.931 233 S HN 0.441 nan 8.310 nan 0.000 0.440 234 I N 1.708 122.151 120.570 -0.212 0.000 2.286 234 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 234 I C 2.333 178.319 176.117 -0.218 0.000 1.115 234 I CA 1.213 62.387 61.300 -0.210 0.000 1.392 234 I CB -1.454 36.426 38.000 -0.201 0.000 1.065 234 I HN 0.401 nan 8.210 nan 0.000 0.418 235 E N 0.688 120.820 120.200 -0.114 0.000 2.077 235 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 235 E C 2.133 178.684 176.600 -0.082 0.000 0.989 235 E CA 1.153 57.515 56.400 -0.064 0.000 0.800 235 E CB -0.007 29.704 29.700 0.019 0.000 0.746 235 E HN 0.524 nan 8.360 nan 0.000 0.452 236 K N 0.446 120.812 120.400 -0.057 0.000 2.062 236 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 236 K C 2.281 178.847 176.600 -0.058 0.000 1.051 236 K CA 0.610 56.875 56.287 -0.036 0.000 0.941 236 K CB -0.239 32.258 32.500 -0.005 0.000 0.719 236 K HN 0.034 nan 8.250 nan 0.000 0.440 237 L N 1.449 122.632 121.223 -0.066 0.000 2.013 237 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 237 L C 2.140 178.923 176.870 -0.146 0.000 1.073 237 L CA 1.831 56.625 54.840 -0.077 0.000 0.753 237 L CB -0.433 41.605 42.059 -0.035 0.000 0.890 237 L HN 0.149 nan 8.230 nan 0.000 0.432 238 M N -0.686 118.757 119.600 -0.260 0.000 2.213 238 M HA -0.188 4.292 4.480 -0.000 0.000 0.263 238 M C 2.241 178.455 176.300 -0.143 0.000 1.062 238 M CA 1.574 56.682 55.300 -0.320 0.000 1.105 238 M CB -1.238 30.881 32.600 -0.801 0.000 1.385 238 M HN 0.507 nan 8.290 nan 0.000 0.417 239 E N 0.152 120.294 120.200 -0.097 0.000 2.150 239 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 239 E C 1.829 178.413 176.600 -0.026 0.000 0.985 239 E CA 1.156 57.536 56.400 -0.033 0.000 0.814 239 E CB 0.168 29.858 29.700 -0.017 0.000 0.752 239 E HN 0.440 nan 8.360 nan 0.000 0.466 240 A N 0.115 122.911 122.820 -0.040 0.000 2.067 240 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 240 A C 1.804 179.375 177.584 -0.021 0.000 1.156 240 A CA 0.557 52.576 52.037 -0.030 0.000 0.683 240 A CB -0.006 18.970 19.000 -0.040 0.000 0.808 240 A HN 0.229 nan 8.150 nan 0.000 0.455 241 L N -1.649 119.559 121.223 -0.025 0.000 2.416 241 L HA 0.295 4.635 4.340 -0.000 0.000 0.216 241 L C 1.682 178.565 176.870 0.020 0.000 1.098 241 L CA 1.209 56.054 54.840 0.009 0.000 0.840 241 L CB -0.286 41.786 42.059 0.022 0.000 0.981 241 L HN 0.573 nan 8.230 nan 0.000 0.462 242 G N -0.756 108.050 108.800 0.010 0.000 2.132 242 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.228 242 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.228 242 G C 0.381 175.305 174.900 0.041 0.000 1.000 242 G CA 0.028 45.143 45.100 0.024 0.000 0.693 242 G HN 0.598 nan 8.290 nan 0.000 0.515 243 A N -0.090 122.755 122.820 0.043 0.000 2.327 243 A HA 0.750 5.070 4.320 -0.000 0.000 0.283 243 A C 0.348 178.042 177.584 0.182 0.000 1.127 243 A CA -0.127 51.967 52.037 0.096 0.000 0.810 243 A CB 0.802 19.845 19.000 0.072 0.000 1.066 243 A HN 0.201 nan 8.150 nan 0.000 0.492 244 K N 1.290 121.802 120.400 0.187 0.000 2.259 244 K HA 0.362 4.682 4.320 -0.000 0.000 0.249 244 K C -0.727 175.928 176.600 0.092 0.000 0.942 244 K CA -0.699 55.683 56.287 0.158 0.000 0.816 244 K CB 2.046 34.589 32.500 0.072 0.000 1.155 244 K HN 0.708 nan 8.250 nan 0.000 0.428 245 K N 3.169 123.526 120.400 -0.071 0.000 2.267 245 K HA 0.105 4.425 4.320 -0.000 0.000 0.282 245 K C 0.946 177.457 176.600 -0.149 0.000 1.078 245 K CA -0.229 55.855 56.287 -0.338 0.000 0.903 245 K CB 0.836 32.987 32.500 -0.581 0.000 1.111 245 K HN 0.550 nan 8.250 nan 0.000 0.475 246 R N 4.367 124.801 120.500 -0.111 0.000 2.062 246 R HA -0.015 4.325 4.340 -0.000 0.000 0.213 246 R C 1.434 177.715 176.300 -0.032 0.000 1.214 246 R CA 0.919 56.992 56.100 -0.046 0.000 0.951 246 R CB -0.451 29.837 30.300 -0.020 0.000 0.804 246 R HN 0.739 nan 8.270 nan 0.000 0.473 247 L N -1.499 119.722 121.223 -0.005 0.000 2.370 247 L HA 0.193 4.533 4.340 -0.000 0.000 0.191 247 L C 1.696 178.622 176.870 0.092 0.000 1.203 247 L CA 0.858 55.715 54.840 0.029 0.000 0.825 247 L CB -0.025 42.065 42.059 0.051 0.000 1.048 247 L HN 0.383 nan 8.230 nan 0.000 0.487 248 F N -0.897 118.997 119.950 -0.094 0.000 2.784 248 F HA 0.264 4.791 4.527 -0.000 0.000 0.323 248 F C -0.111 175.579 175.800 -0.184 0.000 1.085 248 F CA -0.818 57.117 58.000 -0.107 0.000 1.196 248 F CB 0.846 39.828 39.000 -0.030 0.000 1.053 248 F HN 0.141 nan 8.300 nan 0.000 0.578 249 D N -0.061 120.282 120.400 -0.095 0.000 2.299 249 D HA 0.186 4.826 4.640 -0.000 0.000 0.243 249 D C -1.313 174.822 176.300 -0.276 0.000 0.982 249 D CA -0.235 53.609 54.000 -0.261 0.000 0.924 249 D CB 1.713 42.435 40.800 -0.129 0.000 1.238 249 D HN -0.019 nan 8.370 nan 0.000 0.484 250 Y N 0.273 120.466 120.300 -0.179 0.000 2.304 250 Y HA 0.309 4.859 4.550 -0.000 0.000 0.328 250 Y C 0.778 176.643 175.900 -0.058 0.000 1.123 250 Y CA -0.372 57.667 58.100 -0.103 0.000 1.218 250 Y CB 1.225 39.614 38.460 -0.119 0.000 1.207 250 Y HN 0.068 nan 8.280 nan 0.000 0.495 251 V N 1.350 121.336 119.914 0.119 0.000 3.158 251 V HA 0.896 5.016 4.120 -0.000 0.000 0.311 251 V C -1.171 174.968 176.094 0.074 0.000 1.181 251 V CA -1.019 61.328 62.300 0.078 0.000 1.054 251 V CB 1.725 33.575 31.823 0.046 0.000 1.085 251 V HN 0.525 nan 8.190 nan 0.000 0.446 252 V N -0.076 119.866 119.914 0.046 0.000 3.087 252 V HA 0.531 4.651 4.120 -0.000 0.000 0.306 252 V C -0.480 175.622 176.094 0.013 0.000 1.187 252 V CA -0.876 61.442 62.300 0.031 0.000 0.999 252 V CB 2.339 34.175 31.823 0.022 0.000 1.049 252 V HN 1.046 nan 8.190 nan 0.000 0.431 253 K N 2.950 123.357 120.400 0.010 0.000 2.447 253 K HA 0.121 4.441 4.320 -0.000 0.000 0.281 253 K C 1.049 177.641 176.600 -0.014 0.000 1.031 253 K CA 0.298 56.588 56.287 0.005 0.000 1.019 253 K CB 0.452 32.958 32.500 0.010 0.000 0.918 253 K HN 0.881 nan 8.250 nan 0.000 0.476 254 c N 2.567 121.154 118.600 -0.022 0.000 2.403 254 c HA -0.161 4.409 4.570 -0.000 0.000 0.277 254 c C 2.346 176.393 174.090 -0.072 0.000 1.248 254 c CA 1.213 57.502 56.329 -0.066 0.000 1.762 254 c CB -1.080 41.397 42.510 -0.056 0.000 2.014 254 c HN 0.937 nan 8.230 nan 0.000 0.486 255 N N 1.313 120.010 118.700 -0.006 0.000 2.331 255 N HA -0.139 4.601 4.740 -0.000 0.000 0.180 255 N C 1.160 176.679 175.510 0.016 0.000 1.019 255 N CA 1.217 54.286 53.050 0.033 0.000 0.881 255 N CB -0.709 37.809 38.487 0.052 0.000 0.972 255 N HN 0.622 nan 8.380 nan 0.000 0.435 256 E N 0.104 120.302 120.200 -0.002 0.000 2.481 256 E HA 0.055 4.405 4.350 -0.000 0.000 0.195 256 E C 1.780 178.366 176.600 -0.024 0.000 1.047 256 E CA 0.239 56.638 56.400 -0.002 0.000 0.867 256 E CB -0.161 29.541 29.700 0.004 0.000 0.858 256 E HN 0.542 nan 8.360 nan 0.000 0.513 257 G N 2.772 111.534 108.800 -0.063 0.000 2.599 257 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 257 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 257 G C -0.822 174.024 174.900 -0.090 0.000 1.193 257 G CA 0.628 45.659 45.100 -0.114 0.000 0.778 257 G HN 0.249 nan 8.290 nan 0.000 0.589 258 P HA -0.026 nan 4.420 nan 0.000 0.229 258 P C 1.680 178.981 177.300 0.002 0.000 1.150 258 P CA 1.827 64.923 63.100 -0.007 0.000 0.765 258 P CB -0.160 31.569 31.700 0.048 0.000 0.783 259 T N -5.445 109.109 114.554 -0.000 0.000 3.040 259 T HA 0.172 4.522 4.350 -0.000 0.000 0.250 259 T C 0.615 175.326 174.700 0.019 0.000 1.058 259 T CA -0.118 61.988 62.100 0.012 0.000 0.988 259 T CB -0.467 68.409 68.868 0.013 0.000 0.993 259 T HN -0.067 nan 8.240 nan 0.000 0.519 260 L N 3.443 124.677 121.223 0.018 0.000 2.426 260 L HA 0.354 4.694 4.340 -0.000 0.000 0.271 260 L C -1.803 175.123 176.870 0.094 0.000 1.169 260 L CA -2.063 52.815 54.840 0.064 0.000 0.836 260 L CB 0.124 42.236 42.059 0.089 0.000 1.112 260 L HN 0.104 nan 8.230 nan 0.000 0.465 261 P HA 0.044 nan 4.420 nan 0.000 0.269 261 P C -1.019 176.360 177.300 0.131 0.000 1.215 261 P CA -0.443 62.704 63.100 0.078 0.000 0.780 261 P CB 0.683 32.402 31.700 0.032 0.000 0.898 262 D N 1.116 121.569 120.400 0.088 0.000 2.372 262 D HA 0.250 4.890 4.640 -0.000 0.000 0.243 262 D C 0.316 176.626 176.300 0.017 0.000 1.121 262 D CA 0.343 54.407 54.000 0.107 0.000 0.898 262 D CB 0.384 41.223 40.800 0.065 0.000 1.202 262 D HN 0.252 nan 8.370 nan 0.000 0.428 263 I N 1.354 121.914 120.570 -0.017 0.000 2.355 263 I HA 0.140 4.310 4.170 -0.000 0.000 0.288 263 I C -0.058 175.945 176.117 -0.189 0.000 0.999 263 I CA -0.396 60.776 61.300 -0.214 0.000 1.163 263 I CB 1.228 38.991 38.000 -0.395 0.000 1.316 263 I HN 0.009 nan 8.210 nan 0.000 0.454 264 S N 6.015 121.552 115.700 -0.272 0.000 2.451 264 S HA 0.603 5.073 4.470 -0.000 0.000 0.301 264 S C -0.685 173.711 174.600 -0.340 0.000 1.116 264 S CA -0.433 57.675 58.200 -0.153 0.000 1.093 264 S CB 0.812 63.975 63.200 -0.061 0.000 1.017 264 S HN 0.255 nan 8.310 nan 0.000 0.482 265 F N 2.041 122.018 119.950 0.044 0.000 2.402 265 F HA 0.267 4.794 4.527 -0.000 0.000 0.355 265 F C 0.414 176.247 175.800 0.056 0.000 1.123 265 F CA -0.824 57.157 58.000 -0.031 0.000 1.021 265 F CB 0.751 39.709 39.000 -0.071 0.000 1.160 265 F HN 0.601 nan 8.300 nan 0.000 0.451 266 H N 4.810 123.917 119.070 0.062 0.000 2.934 266 H HA 0.535 5.091 4.556 -0.000 0.000 0.273 266 H C -1.161 174.226 175.328 0.100 0.000 1.121 266 H CA -0.011 56.070 56.048 0.055 0.000 1.451 266 H CB 0.210 29.962 29.762 -0.016 0.000 1.469 266 H HN 0.556 nan 8.280 nan 0.000 0.476 267 L N 4.272 125.407 121.223 -0.148 0.000 2.376 267 L HA 0.359 4.699 4.340 -0.000 0.000 0.275 267 L C 0.854 177.714 176.870 -0.017 0.000 0.987 267 L CA -0.659 54.160 54.840 -0.036 0.000 0.828 267 L CB 2.013 44.095 42.059 0.039 0.000 1.249 267 L HN 0.949 nan 8.230 nan 0.000 0.409 268 G N 1.945 110.737 108.800 -0.014 0.000 2.323 268 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.292 268 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.292 268 G C 0.998 175.922 174.900 0.041 0.000 1.040 268 G CA 0.747 45.924 45.100 0.128 0.000 0.942 268 G HN 1.391 nan 8.290 nan 0.000 0.506 269 G N -1.166 107.511 108.800 -0.204 0.000 2.320 269 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.242 269 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.242 269 G C 0.706 175.495 174.900 -0.185 0.000 1.033 269 G CA 1.506 46.556 45.100 -0.084 0.000 0.620 269 G HN 1.119 nan 8.290 nan 0.000 0.517 270 K N 0.965 121.130 120.400 -0.391 0.000 2.148 270 K HA 0.505 4.825 4.320 -0.000 0.000 0.239 270 K C -0.610 175.747 176.600 -0.406 0.000 1.018 270 K CA -0.454 55.568 56.287 -0.443 0.000 0.923 270 K CB 0.525 32.592 32.500 -0.722 0.000 1.117 270 K HN 0.188 nan 8.250 nan 0.000 0.477 271 E N 2.141 122.105 120.200 -0.393 0.000 2.155 271 E HA 0.155 4.505 4.350 -0.000 0.000 0.264 271 E C -1.393 174.975 176.600 -0.386 0.000 0.886 271 E CA -0.509 55.775 56.400 -0.194 0.000 0.752 271 E CB 1.088 30.764 29.700 -0.041 0.000 1.133 271 E HN 0.396 nan 8.360 nan 0.000 0.414 272 Y N 1.240 121.537 120.300 -0.004 0.000 2.454 272 Y HA 0.172 4.722 4.550 -0.000 0.000 0.345 272 Y C 0.626 176.713 175.900 0.311 0.000 0.970 272 Y CA -0.274 57.818 58.100 -0.013 0.000 1.204 272 Y CB 1.083 39.368 38.460 -0.291 0.000 1.122 272 Y HN 0.117 nan 8.280 nan 0.000 0.514 273 T N 5.440 120.221 114.554 0.378 0.000 2.795 273 T HA 0.514 4.864 4.350 -0.000 0.000 0.282 273 T C -0.258 174.609 174.700 0.279 0.000 0.980 273 T CA -0.659 61.611 62.100 0.285 0.000 1.012 273 T CB 0.535 69.485 68.868 0.137 0.000 0.936 273 T HN 0.359 nan 8.240 nan 0.000 0.457 274 L N 3.894 125.278 121.223 0.268 0.000 2.322 274 L HA 0.478 4.818 4.340 -0.000 0.000 0.281 274 L C 1.077 178.101 176.870 0.256 0.000 1.014 274 L CA -0.935 54.044 54.840 0.232 0.000 0.815 274 L CB 1.831 44.093 42.059 0.337 0.000 1.247 274 L HN 0.761 nan 8.230 nan 0.000 0.421 275 T N -1.874 112.787 114.554 0.179 0.000 2.874 275 T HA 0.122 4.472 4.350 -0.000 0.000 0.281 275 T C 1.312 176.060 174.700 0.080 0.000 0.994 275 T CA -0.142 62.045 62.100 0.145 0.000 1.015 275 T CB 1.466 70.359 68.868 0.043 0.000 1.028 275 T HN 0.677 nan 8.240 nan 0.000 0.523 276 S N 0.634 116.278 115.700 -0.094 0.000 2.420 276 S HA -0.142 4.328 4.470 -0.000 0.000 0.237 276 S C 2.278 176.533 174.600 -0.574 0.000 1.023 276 S CA 0.753 58.538 58.200 -0.691 0.000 0.991 276 S CB -1.161 61.824 63.200 -0.359 0.000 0.792 276 S HN 1.028 nan 8.310 nan 0.000 0.488 277 A N 1.953 124.627 122.820 -0.243 0.000 1.969 277 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 277 A C 1.931 179.433 177.584 -0.136 0.000 1.169 277 A CA 1.396 53.340 52.037 -0.155 0.000 0.635 277 A CB -0.548 18.424 19.000 -0.047 0.000 0.810 277 A HN 0.496 nan 8.150 nan 0.000 0.445 278 D N -1.312 119.032 120.400 -0.094 0.000 2.183 278 D HA -0.077 4.563 4.640 -0.000 0.000 0.203 278 D C 1.340 177.650 176.300 0.016 0.000 0.969 278 D CA 1.624 55.616 54.000 -0.015 0.000 0.842 278 D CB -0.182 40.644 40.800 0.044 0.000 0.957 278 D HN 0.832 nan 8.370 nan 0.000 0.484 279 Y N -1.307 118.957 120.300 -0.058 0.000 2.481 279 Y HA 0.451 5.001 4.550 -0.000 0.000 0.247 279 Y C 0.055 175.831 175.900 -0.206 0.000 1.151 279 Y CA -0.536 57.503 58.100 -0.102 0.000 1.238 279 Y CB 0.158 38.617 38.460 -0.002 0.000 1.179 279 Y HN -0.367 nan 8.280 nan 0.000 0.524 280 V N 2.291 121.921 119.914 -0.474 0.000 2.398 280 V HA 0.205 4.325 4.120 -0.000 0.000 0.286 280 V C -0.555 175.410 176.094 -0.216 0.000 1.026 280 V CA -0.786 61.301 62.300 -0.355 0.000 0.868 280 V CB 0.989 32.580 31.823 -0.387 0.000 0.982 280 V HN 0.226 nan 8.190 nan 0.000 0.443 281 F N 3.898 123.829 119.950 -0.032 0.000 2.600 281 F HA 0.180 4.707 4.527 -0.000 0.000 0.345 281 F C 1.347 177.097 175.800 -0.082 0.000 1.271 281 F CA -0.180 57.809 58.000 -0.018 0.000 1.138 281 F CB 0.395 39.414 39.000 0.032 0.000 1.449 281 F HN 0.494 nan 8.300 nan 0.000 0.645 282 Q N 3.625 123.439 119.800 0.024 0.000 3.254 282 Q HA -0.016 4.324 4.340 -0.000 0.000 0.315 282 Q C 1.222 177.182 176.000 -0.066 0.000 1.405 282 Q CA 0.040 55.736 55.803 -0.179 0.000 0.966 282 Q CB 0.050 28.513 28.738 -0.459 0.000 1.706 282 Q HN 0.682 nan 8.270 nan 0.000 0.525 283 E N 0.647 120.855 120.200 0.013 0.000 2.048 283 E HA -0.164 4.186 4.350 -0.000 0.000 0.202 283 E C 0.834 177.481 176.600 0.078 0.000 1.021 283 E CA 1.432 57.857 56.400 0.043 0.000 0.825 283 E CB 0.069 29.784 29.700 0.024 0.000 0.756 283 E HN 0.451 nan 8.360 nan 0.000 0.454 284 S N -1.394 114.334 115.700 0.046 0.000 2.715 284 S HA 0.469 4.939 4.470 -0.000 0.000 0.307 284 S C -0.272 174.375 174.600 0.078 0.000 1.119 284 S CA -0.802 57.484 58.200 0.142 0.000 0.937 284 S CB 0.814 64.073 63.200 0.098 0.000 1.150 284 S HN 0.091 nan 8.310 nan 0.000 0.521 285 Y N 0.068 120.376 120.300 0.013 0.000 2.660 285 Y HA 0.482 5.032 4.550 -0.000 0.000 0.254 285 Y C 1.172 177.077 175.900 0.009 0.000 1.176 285 Y CA -0.758 57.348 58.100 0.009 0.000 1.195 285 Y CB 0.145 38.608 38.460 0.004 0.000 1.190 285 Y HN 0.678 nan 8.280 nan 0.000 0.535 286 S N 0.461 116.243 115.700 0.136 0.000 2.564 286 S HA 0.089 4.559 4.470 -0.000 0.000 0.278 286 S C 1.393 176.025 174.600 0.054 0.000 1.333 286 S CA 0.287 58.537 58.200 0.084 0.000 1.048 286 S CB 0.597 63.835 63.200 0.064 0.000 0.900 286 S HN 0.476 nan 8.310 nan 0.000 0.505 287 S N 3.683 119.411 115.700 0.046 0.000 2.603 287 S HA 0.131 4.601 4.470 -0.000 0.000 0.220 287 S C 0.823 175.439 174.600 0.026 0.000 0.967 287 S CA -0.078 58.141 58.200 0.033 0.000 0.920 287 S CB -0.059 63.159 63.200 0.031 0.000 0.773 287 S HN 0.704 nan 8.310 nan 0.000 0.529 288 K N 1.020 121.436 120.400 0.028 0.000 2.358 288 K HA 0.381 4.700 4.320 -0.000 0.000 0.197 288 K C -0.023 176.590 176.600 0.022 0.000 1.025 288 K CA 0.152 56.453 56.287 0.023 0.000 1.104 288 K CB 0.343 32.857 32.500 0.023 0.000 0.855 288 K HN 0.406 nan 8.250 nan 0.000 0.531 289 K N 0.507 120.920 120.400 0.022 0.000 2.480 289 K HA 0.422 4.742 4.320 -0.000 0.000 0.258 289 K C -1.093 175.516 176.600 0.015 0.000 0.990 289 K CA -1.050 55.249 56.287 0.019 0.000 0.857 289 K CB 1.667 34.181 32.500 0.023 0.000 1.384 289 K HN -0.233 nan 8.250 nan 0.000 0.446 290 L N 1.109 122.341 121.223 0.016 0.000 2.325 290 L HA 0.434 4.774 4.340 -0.000 0.000 0.279 290 L C -0.547 176.334 176.870 0.018 0.000 1.054 290 L CA -0.652 54.197 54.840 0.016 0.000 0.804 290 L CB 1.224 43.295 42.059 0.021 0.000 1.200 290 L HN 0.692 nan 8.230 nan 0.000 0.436 291 c N 1.183 119.794 118.600 0.018 0.000 2.408 291 c HA 0.603 5.173 4.570 -0.000 0.000 0.321 291 c C 0.773 174.903 174.090 0.067 0.000 1.245 291 c CA -0.639 55.709 56.329 0.030 0.000 1.523 291 c CB 1.750 44.247 42.510 -0.021 0.000 2.178 291 c HN 0.885 nan 8.230 nan 0.000 0.488 292 T N 3.029 117.663 114.554 0.133 0.000 2.874 292 T HA 0.647 4.997 4.350 -0.000 0.000 0.281 292 T C -0.448 174.371 174.700 0.199 0.000 0.994 292 T CA -0.240 61.967 62.100 0.178 0.000 1.015 292 T CB 0.305 69.316 68.868 0.238 0.000 1.028 292 T HN 0.527 nan 8.240 nan 0.000 0.523 293 L N 1.822 123.125 121.223 0.134 0.000 2.322 293 L HA 0.671 5.011 4.340 -0.000 0.000 0.269 293 L C 0.682 177.536 176.870 -0.026 0.000 1.012 293 L CA -1.322 53.540 54.840 0.036 0.000 0.815 293 L CB 1.664 43.774 42.059 0.086 0.000 1.295 293 L HN 0.782 nan 8.230 nan 0.000 0.438 294 A N 3.191 125.910 122.820 -0.168 0.000 2.797 294 A HA 0.552 4.872 4.320 -0.000 0.000 0.287 294 A C -0.016 177.694 177.584 0.211 0.000 1.369 294 A CA -0.024 52.004 52.037 -0.015 0.000 0.968 294 A CB -0.681 18.181 19.000 -0.229 0.000 1.069 294 A HN 0.519 nan 8.150 nan 0.000 0.571 295 I N -0.036 120.620 120.570 0.144 0.000 2.534 295 I HA 0.415 4.585 4.170 -0.000 0.000 0.288 295 I C -0.976 175.229 176.117 0.146 0.000 1.077 295 I CA -0.649 60.764 61.300 0.190 0.000 1.051 295 I CB 2.036 40.102 38.000 0.109 0.000 1.234 295 I HN 0.264 nan 8.210 nan 0.000 0.425 296 H N 2.969 122.001 119.070 -0.065 0.000 2.865 296 H HA 0.719 5.275 4.556 -0.000 0.000 0.372 296 H C -0.336 174.953 175.328 -0.065 0.000 1.173 296 H CA -0.677 55.312 56.048 -0.097 0.000 1.147 296 H CB 1.948 31.617 29.762 -0.155 0.000 1.805 296 H HN 0.669 nan 8.280 nan 0.000 0.553 297 A N 1.444 124.284 122.820 0.034 0.000 2.401 297 A HA 0.539 4.859 4.320 -0.000 0.000 0.259 297 A C -0.504 177.088 177.584 0.013 0.000 1.103 297 A CA -0.132 51.894 52.037 -0.019 0.000 0.789 297 A CB -0.129 18.870 19.000 -0.002 0.000 1.035 297 A HN 0.523 nan 8.150 nan 0.000 0.491 298 M N 2.770 122.357 119.600 -0.022 0.000 2.210 298 M HA 0.236 4.716 4.480 -0.000 0.000 0.235 298 M C -1.830 174.462 176.300 -0.014 0.000 0.974 298 M CA -0.500 54.809 55.300 0.015 0.000 1.043 298 M CB 1.540 34.167 32.600 0.045 0.000 2.331 298 M HN 0.639 nan 8.290 nan 0.000 0.452 299 D N 5.227 125.629 120.400 0.004 0.000 2.352 299 D HA 0.314 4.954 4.640 -0.000 0.000 0.245 299 D C -0.234 176.077 176.300 0.018 0.000 1.224 299 D CA 0.271 54.269 54.000 -0.003 0.000 0.879 299 D CB 0.911 41.715 40.800 0.006 0.000 1.057 299 D HN 0.567 nan 8.370 nan 0.000 0.491 300 I N 5.311 125.890 120.570 0.014 0.000 2.325 300 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 300 I C -1.810 174.324 176.117 0.028 0.000 1.019 300 I CA -1.793 59.527 61.300 0.033 0.000 1.302 300 I CB 1.331 39.356 38.000 0.041 0.000 1.401 300 I HN 0.025 nan 8.210 nan 0.000 0.485 301 P HA 0.270 nan 4.420 nan 0.000 0.274 301 P C -2.660 174.654 177.300 0.025 0.000 1.237 301 P CA -1.488 61.627 63.100 0.025 0.000 0.793 301 P CB 0.017 31.732 31.700 0.024 0.000 0.977 302 P HA 0.105 nan 4.420 nan 0.000 0.272 302 P C -1.251 176.058 177.300 0.015 0.000 1.240 302 P CA -0.850 62.260 63.100 0.017 0.000 0.791 302 P CB -0.700 31.008 31.700 0.013 0.000 0.978 303 P HA -0.076 nan 4.420 nan 0.000 0.225 303 P C 0.956 178.265 177.300 0.015 0.000 1.156 303 P CA 1.319 64.425 63.100 0.009 0.000 0.787 303 P CB -0.209 31.492 31.700 0.001 0.000 0.802 304 T N -0.486 114.082 114.554 0.023 0.000 2.746 304 T HA 0.024 4.374 4.350 -0.000 0.000 0.267 304 T C 1.304 176.028 174.700 0.041 0.000 1.039 304 T CA 1.542 63.663 62.100 0.034 0.000 1.142 304 T CB -0.629 68.268 68.868 0.049 0.000 0.866 304 T HN 0.263 nan 8.240 nan 0.000 0.444 305 G N 1.670 110.493 108.800 0.038 0.000 2.601 305 G HA2 0.571 4.531 3.960 -0.000 0.000 0.317 305 G HA3 0.571 4.531 3.960 -0.000 0.000 0.317 305 G C -2.816 172.102 174.900 0.030 0.000 1.246 305 G CA -1.519 43.604 45.100 0.038 0.000 1.012 305 G HN 0.039 nan 8.290 nan 0.000 0.494 306 P HA 0.311 nan 4.420 nan 0.000 0.275 306 P C -0.453 176.874 177.300 0.044 0.000 1.228 306 P CA 0.133 63.245 63.100 0.020 0.000 0.786 306 P CB 1.359 33.062 31.700 0.004 0.000 0.927 307 T N -1.425 113.153 114.554 0.041 0.000 2.786 307 T HA 0.399 4.749 4.350 -0.000 0.000 0.316 307 T C -1.208 173.553 174.700 0.102 0.000 1.503 307 T CA -0.774 61.394 62.100 0.113 0.000 1.019 307 T CB 0.309 69.251 68.868 0.123 0.000 1.415 307 T HN 0.240 nan 8.240 nan 0.000 0.496 308 W N 0.842 122.160 121.300 0.031 0.000 2.215 308 W HA 0.674 5.334 4.660 -0.000 0.000 0.342 308 W C 0.338 176.859 176.519 0.004 0.000 1.237 308 W CA -0.078 57.285 57.345 0.031 0.000 1.283 308 W CB 0.971 30.456 29.460 0.042 0.000 1.131 308 W HN 1.046 nan 8.180 nan 0.000 0.606 309 A N 2.989 125.955 122.820 0.243 0.000 2.353 309 A HA 0.662 4.982 4.320 -0.000 0.000 0.299 309 A C -1.482 176.140 177.584 0.064 0.000 1.089 309 A CA -0.773 51.338 52.037 0.124 0.000 0.736 309 A CB 0.510 19.573 19.000 0.106 0.000 1.195 309 A HN 0.613 nan 8.150 nan 0.000 0.447 310 L N 3.851 125.031 121.223 -0.071 0.000 2.270 310 L HA 0.511 4.851 4.340 -0.000 0.000 0.286 310 L C 1.021 177.874 176.870 -0.029 0.000 1.059 310 L CA -0.197 54.513 54.840 -0.217 0.000 0.839 310 L CB 0.958 42.599 42.059 -0.696 0.000 1.221 310 L HN 0.886 nan 8.230 nan 0.000 0.431 311 G N 1.067 109.906 108.800 0.066 0.000 2.940 311 G HA2 0.468 4.428 3.960 -0.000 0.000 0.164 311 G HA3 0.468 4.428 3.960 -0.000 0.000 0.164 311 G C 1.003 175.987 174.900 0.139 0.000 1.326 311 G CA 0.254 45.411 45.100 0.094 0.000 1.020 311 G HN 0.567 nan 8.290 nan 0.000 0.586 312 A N -0.842 122.068 122.820 0.150 0.000 1.915 312 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 312 A C 2.440 180.121 177.584 0.161 0.000 1.198 312 A CA 3.197 55.344 52.037 0.184 0.000 0.647 312 A CB -1.517 17.558 19.000 0.126 0.000 0.825 312 A HN 0.582 nan 8.150 nan 0.000 0.456 313 T N -1.279 113.381 114.554 0.177 0.000 2.699 313 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 313 T C 1.614 176.399 174.700 0.142 0.000 1.036 313 T CA 1.760 63.963 62.100 0.171 0.000 1.147 313 T CB -0.393 68.608 68.868 0.222 0.000 0.862 313 T HN 0.490 nan 8.240 nan 0.000 0.446 314 F N 1.151 121.101 119.950 0.000 0.000 2.149 314 F HA 0.155 4.682 4.527 -0.000 0.000 0.294 314 F C 1.995 177.779 175.800 -0.027 0.000 1.095 314 F CA 0.708 58.675 58.000 -0.054 0.000 1.276 314 F CB -0.235 38.640 39.000 -0.207 0.000 1.023 314 F HN 0.051 nan 8.300 nan 0.000 0.480 315 I N -0.138 120.499 120.570 0.112 0.000 2.361 315 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 315 I C 2.505 178.575 176.117 -0.078 0.000 1.133 315 I CA 1.064 62.361 61.300 -0.005 0.000 1.413 315 I CB -0.583 37.323 38.000 -0.157 0.000 1.073 315 I HN 0.091 nan 8.210 nan 0.000 0.424 316 R N 1.188 121.658 120.500 -0.049 0.000 2.127 316 R HA -0.230 4.110 4.340 -0.000 0.000 0.238 316 R C 2.248 178.475 176.300 -0.121 0.000 1.134 316 R CA 1.598 57.666 56.100 -0.052 0.000 0.975 316 R CB -0.002 30.305 30.300 0.012 0.000 0.865 316 R HN 0.119 nan 8.270 nan 0.000 0.447 317 K N -0.726 119.503 120.400 -0.286 0.000 2.166 317 K HA 0.030 4.350 4.320 -0.000 0.000 0.201 317 K C -0.444 175.691 176.600 -0.775 0.000 1.052 317 K CA 0.899 56.836 56.287 -0.585 0.000 0.969 317 K CB 0.379 32.362 32.500 -0.861 0.000 0.761 317 K HN -0.039 nan 8.250 nan 0.000 0.459 318 F N 0.845 120.650 119.950 -0.241 0.000 2.460 318 F HA 0.247 4.774 4.527 -0.000 0.000 0.341 318 F C -0.591 175.269 175.800 0.099 0.000 1.130 318 F CA -1.501 56.436 58.000 -0.104 0.000 0.962 318 F CB 0.869 39.658 39.000 -0.352 0.000 1.171 318 F HN -0.144 nan 8.300 nan 0.000 0.436 319 Y N 2.874 123.325 120.300 0.252 0.000 2.712 319 Y HA 0.221 4.771 4.550 -0.000 0.000 0.333 319 Y C 0.122 176.161 175.900 0.231 0.000 1.225 319 Y CA 0.327 58.573 58.100 0.243 0.000 1.499 319 Y CB 0.473 39.080 38.460 0.244 0.000 1.288 319 Y HN 0.571 nan 8.280 nan 0.000 0.575 320 T N 7.086 121.562 114.554 -0.130 0.000 2.829 320 T HA 0.270 4.620 4.350 -0.000 0.000 0.280 320 T C -1.190 173.211 174.700 -0.498 0.000 0.999 320 T CA -0.894 61.036 62.100 -0.283 0.000 0.983 320 T CB 1.247 69.889 68.868 -0.378 0.000 0.968 320 T HN 0.651 nan 8.240 nan 0.000 0.446 321 E N 2.442 122.207 120.200 -0.725 0.000 2.185 321 E HA 0.385 4.735 4.350 -0.000 0.000 0.261 321 E C -1.350 174.683 176.600 -0.945 0.000 0.879 321 E CA -0.704 55.270 56.400 -0.711 0.000 0.756 321 E CB 0.690 29.874 29.700 -0.859 0.000 1.152 321 E HN 0.447 nan 8.360 nan 0.000 0.416 322 F N 3.277 122.666 119.950 -0.935 0.000 2.375 322 F HA 0.166 4.693 4.527 -0.000 0.000 0.362 322 F C 0.540 175.882 175.800 -0.763 0.000 1.129 322 F CA -0.586 56.667 58.000 -1.245 0.000 1.154 322 F CB 0.734 38.267 39.000 -2.445 0.000 1.205 322 F HN 0.360 nan 8.300 nan 0.000 0.513 323 D N 3.855 124.165 120.400 -0.151 0.000 2.441 323 D HA 0.121 4.761 4.640 -0.000 0.000 0.221 323 D C 1.364 177.817 176.300 0.255 0.000 1.156 323 D CA 0.005 54.015 54.000 0.017 0.000 0.896 323 D CB 0.514 41.285 40.800 -0.048 0.000 1.028 323 D HN 0.315 nan 8.370 nan 0.000 0.509 324 R N 2.706 123.381 120.500 0.291 0.000 2.066 324 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 324 R C 1.755 178.186 176.300 0.219 0.000 1.131 324 R CA 0.795 57.099 56.100 0.341 0.000 0.955 324 R CB -0.241 30.294 30.300 0.392 0.000 0.851 324 R HN 0.316 nan 8.270 nan 0.000 0.432 325 R N 1.384 121.974 120.500 0.151 0.000 2.096 325 R HA -0.106 4.234 4.340 -0.000 0.000 0.240 325 R C 0.732 177.060 176.300 0.046 0.000 1.139 325 R CA 2.142 58.292 56.100 0.084 0.000 0.952 325 R CB -0.668 29.660 30.300 0.047 0.000 0.854 325 R HN 0.343 nan 8.270 nan 0.000 0.436 326 N N -0.028 118.683 118.700 0.018 0.000 2.251 326 N HA 0.135 4.875 4.740 -0.000 0.000 0.217 326 N C -0.911 174.605 175.510 0.010 0.000 1.124 326 N CA 0.127 53.164 53.050 -0.022 0.000 0.843 326 N CB 0.110 38.530 38.487 -0.112 0.000 1.024 326 N HN 0.275 nan 8.380 nan 0.000 0.501 327 N N 1.503 120.249 118.700 0.077 0.000 2.698 327 N HA -0.255 4.485 4.740 -0.000 0.000 0.258 327 N C -0.865 174.697 175.510 0.087 0.000 0.978 327 N CA 0.594 53.692 53.050 0.081 0.000 0.777 327 N CB -0.666 37.810 38.487 -0.019 0.000 0.907 327 N HN 0.539 nan 8.380 nan 0.000 0.543 328 R N -0.864 119.723 120.500 0.145 0.000 2.817 328 R HA 0.767 5.107 4.340 -0.000 0.000 0.268 328 R C -1.326 175.044 176.300 0.116 0.000 1.027 328 R CA -0.974 55.189 56.100 0.105 0.000 0.928 328 R CB 1.459 31.769 30.300 0.017 0.000 1.228 328 R HN 0.010 nan 8.270 nan 0.000 0.469 329 I N 0.659 121.207 120.570 -0.036 0.000 2.465 329 I HA 0.493 4.663 4.170 -0.000 0.000 0.291 329 I C -0.133 175.628 176.117 -0.594 0.000 1.014 329 I CA -1.010 60.044 61.300 -0.411 0.000 1.093 329 I CB 2.385 40.037 38.000 -0.580 0.000 1.267 329 I HN 0.879 nan 8.210 nan 0.000 0.431 330 G N 5.336 113.608 108.800 -0.879 0.000 2.415 330 G HA2 0.732 4.692 3.960 -0.000 0.000 0.327 330 G HA3 0.732 4.692 3.960 -0.000 0.000 0.327 330 G C -1.301 173.087 174.900 -0.854 0.000 1.182 330 G CA -0.287 44.127 45.100 -1.144 0.000 0.924 330 G HN 0.378 nan 8.290 nan 0.000 0.470 331 F N 0.616 120.479 119.950 -0.144 0.000 2.546 331 F HA 0.761 5.288 4.527 -0.000 0.000 0.320 331 F C 0.419 176.284 175.800 0.107 0.000 1.076 331 F CA -0.669 57.329 58.000 -0.003 0.000 0.928 331 F CB 2.936 41.763 39.000 -0.288 0.000 1.189 331 F HN 0.706 nan 8.300 nan 0.000 0.465 332 A N 2.479 125.482 122.820 0.305 0.000 2.589 332 A HA 0.538 4.858 4.320 -0.000 0.000 0.296 332 A C -1.776 175.994 177.584 0.310 0.000 1.062 332 A CA -0.710 51.378 52.037 0.085 0.000 0.686 332 A CB 1.544 20.208 19.000 -0.560 0.000 1.282 332 A HN 0.674 nan 8.150 nan 0.000 0.404 333 L N 2.163 123.566 121.223 0.299 0.000 2.584 333 L HA 0.352 4.692 4.340 -0.000 0.000 0.272 333 L C 0.843 177.819 176.870 0.176 0.000 1.195 333 L CA 0.765 55.743 54.840 0.231 0.000 0.920 333 L CB 0.084 42.221 42.059 0.130 0.000 1.173 333 L HN 0.972 nan 8.230 nan 0.000 0.489 334 A N 7.237 130.161 122.820 0.173 0.000 2.340 334 A HA 0.646 4.966 4.320 -0.000 0.000 0.268 334 A C 0.260 177.964 177.584 0.201 0.000 1.100 334 A CA -0.404 51.809 52.037 0.294 0.000 0.803 334 A CB 0.582 19.824 19.000 0.404 0.000 1.043 334 A HN 0.900 nan 8.150 nan 0.000 0.488 335 R N 0.000 120.625 120.500 0.208 0.000 2.786 335 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 335 R CA 0.000 56.170 56.100 0.116 0.000 0.921 335 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535