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 1pqu_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKNVGFIGWR GMVGSVLMDR MSQENDFENL NPVFFTTSQA GQKAPVFGGK DATA SEQUENCE DAGDLKSAFD IEELKKLDII VTCQGGDYTN EVYPKLKATG WDGYWVDAAS DATA SEQUENCE ALRMKDDAII VLDPVNQHVI SEGLKKGIKT FVGGNCTVSL MLMAIGGLFE DATA SEQUENCE KDLVEWISVA TYQAASGAGA KNMRELLSQM GLLEQAVSSE LKDPASSILD DATA SEQUENCE IERKVTAKMR ADNFPTDNFG AALGGSLIPW IDKLLPETGQ TKEEWKGYAE DATA SEQUENCE TNKILGLSDN PIPVDGLCVR IGALRCNSQA FTIKLKKDLP LEEIEQIIAS DATA SEQUENCE HNEWVKVIPN DKEITLRELT PAKVTGTLSV PVGRLRKLAM GPEYLAAFTV DATA SEQUENCE GDQLLWGAAE PVRRILKQLV A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 K N 1.925 122.345 120.400 0.033 0.000 2.448 2 K HA 0.169 4.489 4.320 -0.000 0.000 0.278 2 K C -0.553 176.074 176.600 0.045 0.000 1.009 2 K CA -0.023 56.287 56.287 0.038 0.000 0.995 2 K CB 0.219 32.733 32.500 0.024 0.000 0.917 2 K HN 0.429 nan 8.250 nan 0.000 0.481 3 N N 2.590 121.325 118.700 0.059 0.000 2.406 3 N HA 0.101 4.841 4.740 -0.000 0.000 0.251 3 N C -0.753 174.779 175.510 0.038 0.000 1.069 3 N CA -0.113 52.973 53.050 0.061 0.000 0.947 3 N CB 1.158 39.695 38.487 0.083 0.000 1.111 3 N HN 0.142 nan 8.380 nan 0.000 0.497 4 V N 0.903 120.805 119.914 -0.020 0.000 2.417 4 V HA 0.569 4.689 4.120 -0.000 0.000 0.291 4 V C 0.888 176.808 176.094 -0.290 0.000 1.024 4 V CA -0.980 61.210 62.300 -0.183 0.000 0.861 4 V CB 1.644 33.286 31.823 -0.301 0.000 0.985 4 V HN 0.641 nan 8.190 nan 0.000 0.436 5 G N 3.008 111.624 108.800 -0.308 0.000 2.367 5 G HA2 0.662 4.622 3.960 -0.000 0.000 0.314 5 G HA3 0.662 4.622 3.960 -0.000 0.000 0.314 5 G C -1.256 173.354 174.900 -0.484 0.000 1.130 5 G CA -0.275 44.730 45.100 -0.158 0.000 0.864 5 G HN 0.438 nan 8.290 nan 0.000 0.486 6 F N 2.014 121.948 119.950 -0.026 0.000 2.477 6 F HA 0.460 4.987 4.527 -0.000 0.000 0.335 6 F C -0.041 175.903 175.800 0.241 0.000 1.130 6 F CA -0.940 57.061 58.000 0.001 0.000 0.948 6 F CB 1.970 40.910 39.000 -0.099 0.000 1.154 6 F HN 0.099 nan 8.300 nan 0.000 0.439 7 I N 1.761 122.446 120.570 0.193 0.000 2.530 7 I HA 0.506 4.676 4.170 -0.000 0.000 0.297 7 I C 0.949 177.067 176.117 0.001 0.000 1.011 7 I CA -1.060 60.266 61.300 0.043 0.000 1.107 7 I CB 0.981 38.751 38.000 -0.383 0.000 1.285 7 I HN 0.800 nan 8.210 nan 0.000 0.436 8 G N 4.575 113.302 108.800 -0.122 0.000 2.153 8 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.252 8 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.252 8 G C 0.707 175.523 174.900 -0.140 0.000 0.994 8 G CA 0.571 45.551 45.100 -0.199 0.000 0.698 8 G HN 0.902 nan 8.290 nan 0.000 0.521 9 W N -0.414 120.925 121.300 0.066 0.000 2.468 9 W HA 0.042 4.702 4.660 -0.000 0.000 0.262 9 W C 1.607 178.146 176.519 0.034 0.000 1.241 9 W CA 0.840 58.221 57.345 0.060 0.000 1.232 9 W CB -0.614 28.925 29.460 0.131 0.000 1.124 9 W HN 0.419 nan 8.180 nan 0.000 0.597 10 R N 1.270 121.278 120.500 -0.820 0.000 2.246 10 R HA 0.156 4.496 4.340 -0.000 0.000 0.199 10 R C 1.733 177.856 176.300 -0.296 0.000 0.984 10 R CA 0.685 56.363 56.100 -0.702 0.000 1.015 10 R CB -0.374 29.224 30.300 -1.169 0.000 0.930 10 R HN 0.075 nan 8.270 nan 0.000 0.475 11 G N 0.208 108.866 108.800 -0.236 0.000 2.631 11 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.271 11 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.271 11 G C 0.597 175.461 174.900 -0.061 0.000 1.302 11 G CA -0.351 44.671 45.100 -0.129 0.000 1.002 11 G HN 0.214 nan 8.290 nan 0.000 0.519 12 M N -0.803 118.774 119.600 -0.038 0.000 2.077 12 M HA -0.100 4.380 4.480 -0.000 0.000 0.261 12 M C 2.453 178.751 176.300 -0.003 0.000 1.070 12 M CA 1.608 56.901 55.300 -0.013 0.000 1.125 12 M CB -0.296 32.301 32.600 -0.006 0.000 1.339 12 M HN 0.236 nan 8.290 nan 0.000 0.409 13 V N 0.486 120.397 119.914 -0.005 0.000 2.343 13 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 13 V C 2.622 178.720 176.094 0.006 0.000 1.051 13 V CA 2.037 64.337 62.300 0.000 0.000 1.036 13 V CB -1.778 30.046 31.823 0.002 0.000 0.654 13 V HN 0.753 nan 8.190 nan 0.000 0.451 14 G N -0.433 108.371 108.800 0.006 0.000 2.440 14 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 14 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 14 G C 1.839 176.776 174.900 0.061 0.000 1.154 14 G CA 1.260 46.383 45.100 0.039 0.000 0.767 14 G HN 0.515 nan 8.290 nan 0.000 0.552 15 S N -0.075 115.656 115.700 0.052 0.000 2.382 15 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 15 S C 2.495 177.136 174.600 0.068 0.000 1.027 15 S CA 1.201 59.453 58.200 0.088 0.000 0.991 15 S CB -0.204 63.037 63.200 0.067 0.000 0.823 15 S HN 0.208 nan 8.310 nan 0.000 0.469 16 V N 1.630 121.563 119.914 0.032 0.000 2.427 16 V HA -0.099 4.021 4.120 -0.000 0.000 0.248 16 V C 2.202 178.292 176.094 -0.008 0.000 1.051 16 V CA 1.328 63.634 62.300 0.009 0.000 1.048 16 V CB -0.646 31.171 31.823 -0.012 0.000 0.666 16 V HN 0.361 nan 8.190 nan 0.000 0.456 17 L N -0.546 120.672 121.223 -0.008 0.000 2.046 17 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 17 L C 2.351 179.199 176.870 -0.036 0.000 1.077 17 L CA 2.047 56.868 54.840 -0.031 0.000 0.747 17 L CB -0.538 41.520 42.059 -0.001 0.000 0.896 17 L HN 0.149 nan 8.230 nan 0.000 0.432 18 M N -0.518 119.072 119.600 -0.016 0.000 2.080 18 M HA -0.199 4.281 4.480 -0.000 0.000 0.260 18 M C 1.985 178.359 176.300 0.123 0.000 1.068 18 M CA 1.616 56.892 55.300 -0.041 0.000 1.109 18 M CB -1.452 31.055 32.600 -0.155 0.000 1.342 18 M HN 0.317 nan 8.290 nan 0.000 0.405 19 D N -0.240 120.232 120.400 0.119 0.000 2.097 19 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 19 D C 2.181 178.522 176.300 0.068 0.000 0.989 19 D CA 0.977 55.048 54.000 0.119 0.000 0.827 19 D CB -0.314 40.534 40.800 0.080 0.000 0.966 19 D HN 0.215 nan 8.370 nan 0.000 0.456 20 R N 0.314 120.818 120.500 0.007 0.000 2.081 20 R HA 0.012 4.352 4.340 -0.000 0.000 0.235 20 R C 2.404 178.674 176.300 -0.050 0.000 1.131 20 R CA 0.586 56.662 56.100 -0.041 0.000 0.960 20 R CB -0.624 29.615 30.300 -0.102 0.000 0.856 20 R HN 0.344 nan 8.270 nan 0.000 0.436 21 M N -0.015 119.538 119.600 -0.079 0.000 2.159 21 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 21 M C 2.144 178.426 176.300 -0.030 0.000 1.063 21 M CA 1.483 56.662 55.300 -0.202 0.000 1.110 21 M CB -0.148 32.130 32.600 -0.537 0.000 1.374 21 M HN 0.001 nan 8.290 nan 0.000 0.411 22 S N 0.158 115.974 115.700 0.194 0.000 2.383 22 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 22 S C 1.790 176.471 174.600 0.135 0.000 1.026 22 S CA 1.017 59.383 58.200 0.277 0.000 0.981 22 S CB -0.224 63.152 63.200 0.294 0.000 0.818 22 S HN 0.512 nan 8.310 nan 0.000 0.472 23 Q N 0.502 120.349 119.800 0.079 0.000 2.119 23 Q HA -0.033 4.307 4.340 -0.000 0.000 0.201 23 Q C 1.256 177.276 176.000 0.034 0.000 0.972 23 Q CA 0.832 56.664 55.803 0.049 0.000 0.847 23 Q CB 0.005 28.761 28.738 0.030 0.000 0.903 23 Q HN 0.383 nan 8.270 nan 0.000 0.433 24 E N 0.315 120.523 120.200 0.013 0.000 2.463 24 E HA 0.042 4.392 4.350 -0.000 0.000 0.193 24 E C -0.531 176.071 176.600 0.003 0.000 1.041 24 E CA -0.117 56.283 56.400 0.000 0.000 0.879 24 E CB 0.146 29.827 29.700 -0.031 0.000 0.997 24 E HN 0.273 nan 8.360 nan 0.000 0.478 25 N N 2.031 120.753 118.700 0.037 0.000 2.714 25 N HA -0.163 4.577 4.740 -0.000 0.000 0.253 25 N C -0.148 175.369 175.510 0.012 0.000 1.024 25 N CA 0.680 53.772 53.050 0.069 0.000 0.726 25 N CB -0.692 37.833 38.487 0.063 0.000 0.908 25 N HN 0.114 nan 8.380 nan 0.000 0.542 26 D N -0.999 119.336 120.400 -0.108 0.000 2.347 26 D HA 0.009 4.649 4.640 -0.000 0.000 0.215 26 D C 1.124 177.276 176.300 -0.247 0.000 0.976 26 D CA 0.662 54.525 54.000 -0.227 0.000 0.884 26 D CB -0.052 40.528 40.800 -0.368 0.000 0.915 26 D HN 0.544 nan 8.370 nan 0.000 0.526 27 F N 0.834 120.806 119.950 0.037 0.000 2.811 27 F HA 0.064 4.591 4.527 -0.000 0.000 0.301 27 F C 2.180 178.011 175.800 0.051 0.000 1.151 27 F CA 0.108 58.140 58.000 0.054 0.000 1.412 27 F CB 0.294 39.330 39.000 0.060 0.000 1.113 27 F HN -0.191 nan 8.300 nan 0.000 0.579 28 E N 0.660 120.960 120.200 0.167 0.000 2.017 28 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 28 E C 1.044 177.694 176.600 0.084 0.000 0.997 28 E CA 1.034 57.501 56.400 0.111 0.000 0.804 28 E CB -0.498 29.245 29.700 0.070 0.000 0.757 28 E HN 0.369 nan 8.360 nan 0.000 0.448 29 N N 0.994 119.727 118.700 0.055 0.000 2.375 29 N HA 0.074 4.814 4.740 -0.000 0.000 0.220 29 N C -0.137 175.400 175.510 0.044 0.000 1.170 29 N CA 0.170 53.242 53.050 0.038 0.000 0.833 29 N CB 0.109 38.603 38.487 0.012 0.000 1.069 29 N HN 0.069 nan 8.380 nan 0.000 0.479 30 L N -3.137 118.134 121.223 0.081 0.000 2.582 30 L HA 0.439 4.779 4.340 -0.000 0.000 0.257 30 L C -0.669 176.279 176.870 0.130 0.000 0.974 30 L CA -0.997 53.898 54.840 0.091 0.000 0.851 30 L CB 1.423 43.536 42.059 0.089 0.000 1.424 30 L HN -0.171 nan 8.230 nan 0.000 0.412 31 N N 2.369 121.133 118.700 0.107 0.000 2.439 31 N HA 0.437 5.177 4.740 -0.000 0.000 0.249 31 N C -2.601 172.984 175.510 0.127 0.000 1.003 31 N CA -1.491 51.623 53.050 0.107 0.000 0.942 31 N CB 1.557 40.088 38.487 0.074 0.000 1.115 31 N HN 0.627 nan 8.380 nan 0.000 0.505 32 P HA 0.176 nan 4.420 nan 0.000 0.290 32 P C -0.983 176.278 177.300 -0.065 0.000 1.276 32 P CA -0.358 62.816 63.100 0.123 0.000 0.808 32 P CB 1.759 33.564 31.700 0.174 0.000 0.966 33 V N 4.568 124.369 119.914 -0.189 0.000 2.525 33 V HA 0.373 4.493 4.120 -0.000 0.000 0.299 33 V C -0.357 175.536 176.094 -0.335 0.000 1.034 33 V CA -0.401 61.794 62.300 -0.174 0.000 0.863 33 V CB 1.145 32.963 31.823 -0.008 0.000 0.999 33 V HN 0.351 nan 8.190 nan 0.000 0.423 34 F N 4.461 124.343 119.950 -0.115 0.000 2.421 34 F HA 0.755 5.282 4.527 -0.000 0.000 0.337 34 F C -0.135 175.559 175.800 -0.177 0.000 1.105 34 F CA -0.503 57.442 58.000 -0.091 0.000 1.049 34 F CB 1.276 40.009 39.000 -0.446 0.000 1.139 34 F HN 0.282 nan 8.300 nan 0.000 0.479 35 F N 0.222 120.392 119.950 0.367 0.000 2.557 35 F HA 0.748 5.275 4.527 0.000 0.000 0.336 35 F C 0.355 176.395 175.800 0.399 0.000 1.058 35 F CA -0.836 57.339 58.000 0.291 0.000 0.988 35 F CB 2.065 41.143 39.000 0.131 0.000 1.275 35 F HN 0.347 nan 8.300 nan 0.000 0.488 36 T N -1.658 113.151 114.554 0.424 0.000 2.821 36 T HA 0.405 4.755 4.350 -0.000 0.000 0.306 36 T C 0.047 174.885 174.700 0.230 0.000 1.313 36 T CA -0.045 62.221 62.100 0.277 0.000 1.012 36 T CB 1.370 70.397 68.868 0.264 0.000 1.298 36 T HN 0.779 nan 8.240 nan 0.000 0.502 37 T N -0.963 113.690 114.554 0.166 0.000 3.044 37 T HA 0.289 4.639 4.350 -0.000 0.000 0.260 37 T C 1.067 175.871 174.700 0.173 0.000 1.019 37 T CA 0.673 62.928 62.100 0.257 0.000 0.921 37 T CB -0.084 68.940 68.868 0.259 0.000 1.053 37 T HN 0.782 nan 8.240 nan 0.000 0.533 38 S N -0.355 115.416 115.700 0.120 0.000 2.760 38 S HA 0.251 4.721 4.470 -0.000 0.000 0.263 38 S C 0.463 175.108 174.600 0.076 0.000 1.007 38 S CA -0.587 57.662 58.200 0.081 0.000 1.358 38 S CB -0.145 63.081 63.200 0.044 0.000 1.228 38 S HN 0.374 nan 8.310 nan 0.000 0.684 39 Q N 1.360 121.222 119.800 0.104 0.000 2.063 39 Q HA 0.511 4.851 4.340 -0.000 0.000 0.245 39 Q C 0.071 176.139 176.000 0.114 0.000 0.828 39 Q CA -0.170 55.694 55.803 0.102 0.000 1.089 39 Q CB 1.490 30.297 28.738 0.116 0.000 1.232 39 Q HN 0.600 nan 8.270 nan 0.000 0.445 40 A N 0.108 122.999 122.820 0.117 0.000 2.561 40 A HA 0.353 4.673 4.320 -0.000 0.000 0.234 40 A C 1.443 179.070 177.584 0.072 0.000 1.055 40 A CA 1.393 53.494 52.037 0.107 0.000 0.756 40 A CB -0.284 18.785 19.000 0.116 0.000 0.986 40 A HN 0.700 nan 8.150 nan 0.000 0.505 41 G N 0.800 109.632 108.800 0.053 0.000 2.363 41 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.238 41 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.238 41 G C 0.522 175.438 174.900 0.026 0.000 1.062 41 G CA 0.706 45.826 45.100 0.033 0.000 0.629 41 G HN 1.025 nan 8.290 nan 0.000 0.514 42 Q N 0.876 120.699 119.800 0.039 0.000 2.614 42 Q HA 0.359 4.699 4.340 -0.000 0.000 0.244 42 Q C 0.257 176.265 176.000 0.012 0.000 1.097 42 Q CA 0.348 56.169 55.803 0.031 0.000 0.986 42 Q CB 0.278 29.047 28.738 0.052 0.000 1.308 42 Q HN 0.488 nan 8.270 nan 0.000 0.546 43 K N 0.823 121.218 120.400 -0.008 0.000 2.383 43 K HA 0.253 4.573 4.320 -0.000 0.000 0.286 43 K C -0.473 176.080 176.600 -0.077 0.000 1.051 43 K CA -0.411 55.850 56.287 -0.044 0.000 0.974 43 K CB 0.579 33.045 32.500 -0.055 0.000 0.968 43 K HN 0.496 nan 8.250 nan 0.000 0.475 44 A N 5.684 128.432 122.820 -0.120 0.000 2.462 44 A HA 0.183 4.503 4.320 -0.000 0.000 0.243 44 A C -1.713 175.637 177.584 -0.390 0.000 1.076 44 A CA -1.105 50.783 52.037 -0.249 0.000 0.773 44 A CB -0.403 18.480 19.000 -0.195 0.000 1.010 44 A HN 0.557 nan 8.150 nan 0.000 0.493 45 P HA 0.182 nan 4.420 nan 0.000 0.271 45 P C -0.734 176.109 177.300 -0.762 0.000 1.233 45 P CA -0.131 62.569 63.100 -0.667 0.000 0.789 45 P CB 0.575 31.827 31.700 -0.747 0.000 0.951 46 V N 2.205 121.645 119.914 -0.790 0.000 2.294 46 V HA 0.289 4.409 4.120 -0.000 0.000 0.272 46 V C -0.085 175.486 176.094 -0.872 0.000 1.027 46 V CA -0.077 61.832 62.300 -0.651 0.000 0.823 46 V CB -0.633 30.944 31.823 -0.411 0.000 1.030 46 V HN 0.348 nan 8.190 nan 0.000 0.457 47 F N 1.330 120.925 119.950 -0.592 0.000 2.538 47 F HA 0.696 5.223 4.527 -0.000 0.000 0.325 47 F C 1.313 176.711 175.800 -0.670 0.000 1.066 47 F CA -0.150 57.410 58.000 -0.733 0.000 0.946 47 F CB 1.844 40.053 39.000 -1.320 0.000 1.199 47 F HN 0.594 nan 8.300 nan 0.000 0.473 48 G N 0.864 109.543 108.800 -0.201 0.000 2.269 48 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.277 48 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.277 48 G C 1.172 176.056 174.900 -0.026 0.000 1.008 48 G CA 0.710 45.828 45.100 0.031 0.000 0.774 48 G HN 1.929 nan 8.290 nan 0.000 0.511 49 G N -1.523 107.218 108.800 -0.099 0.000 2.175 49 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.265 49 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.265 49 G C 0.534 175.381 174.900 -0.088 0.000 0.979 49 G CA 1.498 46.544 45.100 -0.090 0.000 0.663 49 G HN 0.966 nan 8.290 nan 0.000 0.533 50 K N 0.009 120.349 120.400 -0.100 0.000 2.098 50 K HA 0.511 4.831 4.320 -0.000 0.000 0.244 50 K C -0.722 175.819 176.600 -0.098 0.000 1.014 50 K CA -0.271 55.977 56.287 -0.064 0.000 0.917 50 K CB 0.846 33.338 32.500 -0.013 0.000 1.072 50 K HN 0.146 nan 8.250 nan 0.000 0.477 51 D N 0.488 120.853 120.400 -0.059 0.000 2.389 51 D HA 0.296 4.936 4.640 -0.000 0.000 0.256 51 D C -1.003 175.279 176.300 -0.030 0.000 1.239 51 D CA -0.403 53.553 54.000 -0.074 0.000 0.925 51 D CB 0.842 41.599 40.800 -0.071 0.000 1.145 51 D HN 0.587 nan 8.370 nan 0.000 0.542 52 A N 2.445 125.261 122.820 -0.006 0.000 2.366 52 A HA 0.583 4.903 4.320 -0.000 0.000 0.249 52 A C 1.448 179.027 177.584 -0.009 0.000 1.084 52 A CA 0.177 52.243 52.037 0.049 0.000 0.794 52 A CB 0.376 19.498 19.000 0.204 0.000 1.034 52 A HN 0.641 nan 8.150 nan 0.000 0.491 53 G N 0.035 108.830 108.800 -0.009 0.000 2.645 53 G HA2 0.160 4.120 3.960 -0.000 0.000 0.179 53 G HA3 0.160 4.120 3.960 -0.000 0.000 0.179 53 G C -0.019 174.860 174.900 -0.035 0.000 1.515 53 G CA 0.916 46.001 45.100 -0.024 0.000 0.852 53 G HN 0.774 nan 8.290 nan 0.000 0.481 54 D N -0.426 119.953 120.400 -0.035 0.000 2.419 54 D HA 0.371 5.011 4.640 -0.000 0.000 0.234 54 D C -0.168 176.111 176.300 -0.035 0.000 1.014 54 D CA -0.700 53.282 54.000 -0.029 0.000 0.919 54 D CB 1.990 42.782 40.800 -0.014 0.000 1.366 54 D HN -0.113 nan 8.370 nan 0.000 0.490 55 L N 1.317 122.540 121.223 0.000 0.000 2.490 55 L HA 0.088 4.428 4.340 -0.000 0.000 0.274 55 L C 0.842 177.701 176.870 -0.019 0.000 1.201 55 L CA 0.823 55.677 54.840 0.024 0.000 0.869 55 L CB -0.464 41.685 42.059 0.149 0.000 1.123 55 L HN 0.177 nan 8.230 nan 0.000 0.484 56 K N 1.308 121.617 120.400 -0.151 0.000 2.123 56 K HA 0.318 4.638 4.320 -0.000 0.000 0.248 56 K C -0.060 176.622 176.600 0.137 0.000 0.969 56 K CA -0.645 55.572 56.287 -0.116 0.000 0.882 56 K CB 1.613 33.864 32.500 -0.416 0.000 1.080 56 K HN 0.517 nan 8.250 nan 0.000 0.441 57 S N 0.779 116.633 115.700 0.256 0.000 2.510 57 S HA 0.115 4.585 4.470 -0.000 0.000 0.279 57 S C 1.021 175.933 174.600 0.520 0.000 1.284 57 S CA -0.359 58.060 58.200 0.366 0.000 1.059 57 S CB 0.627 64.018 63.200 0.317 0.000 0.901 57 S HN 0.671 nan 8.310 nan 0.000 0.491 58 A N 4.601 127.676 122.820 0.426 0.000 2.216 58 A HA 0.124 4.444 4.320 -0.000 0.000 0.214 58 A C 0.943 178.500 177.584 -0.045 0.000 1.160 58 A CA 0.882 53.014 52.037 0.159 0.000 0.725 58 A CB -0.541 18.404 19.000 -0.091 0.000 0.784 58 A HN 0.856 nan 8.150 nan 0.000 0.472 59 F N -0.746 119.355 119.950 0.251 0.000 2.678 59 F HA 0.172 4.699 4.527 -0.000 0.000 0.305 59 F C 0.624 176.486 175.800 0.102 0.000 1.090 59 F CA -0.667 57.427 58.000 0.156 0.000 1.272 59 F CB 0.550 39.631 39.000 0.135 0.000 1.060 59 F HN 0.076 nan 8.300 nan 0.000 0.576 60 D N 1.995 122.554 120.400 0.264 0.000 2.416 60 D HA 0.037 4.677 4.640 -0.000 0.000 0.240 60 D C 1.569 177.932 176.300 0.105 0.000 1.250 60 D CA 0.220 54.337 54.000 0.195 0.000 0.967 60 D CB 0.322 41.263 40.800 0.235 0.000 1.059 60 D HN 0.045 nan 8.370 nan 0.000 0.512 61 I N 2.611 123.214 120.570 0.055 0.000 2.208 61 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 61 I C 2.035 178.142 176.117 -0.018 0.000 1.097 61 I CA 1.000 62.286 61.300 -0.023 0.000 1.363 61 I CB -0.642 37.343 38.000 -0.026 0.000 1.051 61 I HN 0.402 nan 8.210 nan 0.000 0.413 62 E N 0.817 121.036 120.200 0.032 0.000 2.085 62 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 62 E C 2.073 178.713 176.600 0.066 0.000 0.994 62 E CA 0.970 57.398 56.400 0.045 0.000 0.801 62 E CB -0.212 29.522 29.700 0.057 0.000 0.743 62 E HN 0.494 nan 8.360 nan 0.000 0.453 63 E N 0.655 120.920 120.200 0.109 0.000 2.031 63 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 63 E C 2.475 179.171 176.600 0.160 0.000 0.994 63 E CA 0.514 57.026 56.400 0.186 0.000 0.800 63 E CB -0.380 29.519 29.700 0.331 0.000 0.752 63 E HN 0.280 nan 8.360 nan 0.000 0.447 64 L N 0.807 122.036 121.223 0.010 0.000 2.083 64 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 64 L C 2.645 179.351 176.870 -0.274 0.000 1.083 64 L CA 1.162 55.855 54.840 -0.244 0.000 0.752 64 L CB -0.383 41.424 42.059 -0.420 0.000 0.899 64 L HN 0.081 nan 8.230 nan 0.000 0.433 65 K N 0.664 120.949 120.400 -0.191 0.000 2.281 65 K HA -0.180 4.140 4.320 -0.000 0.000 0.203 65 K C 1.782 178.495 176.600 0.189 0.000 1.046 65 K CA 1.161 57.407 56.287 -0.069 0.000 0.938 65 K CB 0.134 32.652 32.500 0.030 0.000 0.737 65 K HN 0.309 nan 8.250 nan 0.000 0.458 66 K N 0.144 120.628 120.400 0.139 0.000 2.418 66 K HA 0.071 4.391 4.320 -0.000 0.000 0.195 66 K C 0.312 177.040 176.600 0.213 0.000 1.035 66 K CA 0.125 56.515 56.287 0.171 0.000 1.003 66 K CB 0.148 32.727 32.500 0.131 0.000 0.793 66 K HN 0.094 nan 8.250 nan 0.000 0.494 67 L N 1.491 122.862 121.223 0.247 0.000 2.395 67 L HA 0.058 4.398 4.340 -0.000 0.000 0.269 67 L C 0.891 178.015 176.870 0.423 0.000 1.133 67 L CA -0.364 54.635 54.840 0.265 0.000 0.812 67 L CB 0.654 42.809 42.059 0.160 0.000 1.125 67 L HN 0.029 nan 8.230 nan 0.000 0.452 68 D N 1.618 122.179 120.400 0.268 0.000 2.240 68 D HA 0.225 4.865 4.640 -0.000 0.000 0.206 68 D C 0.379 176.858 176.300 0.297 0.000 0.963 68 D CA 1.257 55.390 54.000 0.222 0.000 0.863 68 D CB 0.831 41.711 40.800 0.133 0.000 0.973 68 D HN 0.290 nan 8.370 nan 0.000 0.501 69 I N 0.764 121.491 120.570 0.262 0.000 2.686 69 I HA 0.326 4.496 4.170 -0.000 0.000 0.295 69 I C -0.874 175.289 176.117 0.077 0.000 1.114 69 I CA -0.685 60.756 61.300 0.236 0.000 1.038 69 I CB 3.166 41.205 38.000 0.065 0.000 1.238 69 I HN -0.326 nan 8.210 nan 0.000 0.420 70 I N 5.606 126.206 120.570 0.050 0.000 2.418 70 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 70 I C -0.864 174.982 176.117 -0.451 0.000 1.008 70 I CA -0.861 60.262 61.300 -0.296 0.000 1.104 70 I CB 2.115 39.852 38.000 -0.439 0.000 1.264 70 I HN 0.136 nan 8.210 nan 0.000 0.438 71 V N 4.861 124.462 119.914 -0.521 0.000 2.334 71 V HA 0.358 4.478 4.120 -0.000 0.000 0.281 71 V C 0.098 175.992 176.094 -0.333 0.000 1.016 71 V CA -0.369 61.687 62.300 -0.407 0.000 0.832 71 V CB 1.506 33.090 31.823 -0.399 0.000 0.999 71 V HN 0.769 nan 8.190 nan 0.000 0.439 72 T N 3.895 118.238 114.554 -0.353 0.000 2.807 72 T HA 0.349 4.699 4.350 -0.000 0.000 0.279 72 T C 0.111 174.751 174.700 -0.099 0.000 0.993 72 T CA -0.260 61.691 62.100 -0.250 0.000 0.970 72 T CB 0.976 69.644 68.868 -0.334 0.000 0.950 72 T HN 0.698 nan 8.240 nan 0.000 0.441 73 C N 4.140 123.404 119.300 -0.061 0.000 3.240 73 C HA 0.282 4.742 4.460 -0.000 0.000 0.271 73 C C 1.903 176.864 174.990 -0.049 0.000 1.534 73 C CA -0.504 58.499 59.018 -0.024 0.000 1.796 73 C CB -0.684 27.057 27.740 0.001 0.000 2.892 73 C HN 0.981 nan 8.230 nan 0.000 0.566 74 Q N 2.010 121.751 119.800 -0.098 0.000 2.016 74 Q HA 0.302 4.642 4.340 -0.000 0.000 0.200 74 Q C 1.013 177.010 176.000 -0.004 0.000 0.978 74 Q CA 2.140 57.865 55.803 -0.131 0.000 0.833 74 Q CB 0.009 28.515 28.738 -0.386 0.000 0.895 74 Q HN 0.663 nan 8.270 nan 0.000 0.427 75 G N -3.478 105.372 108.800 0.084 0.000 2.333 75 G HA2 0.252 4.212 3.960 -0.000 0.000 0.330 75 G HA3 0.252 4.212 3.960 -0.000 0.000 0.330 75 G C 0.333 175.337 174.900 0.174 0.000 1.465 75 G CA -0.271 44.897 45.100 0.112 0.000 0.996 75 G HN 0.284 nan 8.290 nan 0.000 0.655 76 G N -0.392 108.485 108.800 0.129 0.000 2.440 76 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.218 76 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.218 76 G C 1.233 176.206 174.900 0.121 0.000 1.154 76 G CA 2.008 47.178 45.100 0.117 0.000 0.767 76 G HN 0.681 nan 8.290 nan 0.000 0.552 77 D N -0.311 120.166 120.400 0.128 0.000 2.116 77 D HA -0.174 4.466 4.640 -0.000 0.000 0.193 77 D C 1.958 178.356 176.300 0.163 0.000 0.998 77 D CA 1.274 55.350 54.000 0.128 0.000 0.836 77 D CB -0.407 40.472 40.800 0.132 0.000 0.951 77 D HN 0.400 nan 8.370 nan 0.000 0.449 78 Y N 1.907 122.273 120.300 0.110 0.000 2.097 78 Y HA -0.271 4.279 4.550 -0.000 0.000 0.282 78 Y C 2.460 178.429 175.900 0.115 0.000 1.152 78 Y CA 2.241 60.404 58.100 0.106 0.000 1.136 78 Y CB -0.679 37.807 38.460 0.043 0.000 0.975 78 Y HN -0.109 nan 8.280 nan 0.000 0.498 79 T N 1.154 115.786 114.554 0.131 0.000 2.652 79 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 79 T C 1.617 176.266 174.700 -0.084 0.000 1.039 79 T CA 1.662 63.819 62.100 0.095 0.000 1.153 79 T CB -0.434 68.576 68.868 0.237 0.000 0.863 79 T HN 0.429 nan 8.240 nan 0.000 0.428 80 N N 0.896 119.576 118.700 -0.034 0.000 2.364 80 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 80 N C 1.838 177.318 175.510 -0.050 0.000 1.022 80 N CA 0.755 53.782 53.050 -0.038 0.000 0.883 80 N CB -0.112 38.372 38.487 -0.006 0.000 0.965 80 N HN 0.512 nan 8.380 nan 0.000 0.438 81 E N 0.541 120.698 120.200 -0.072 0.000 2.011 81 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 81 E C 2.173 178.697 176.600 -0.126 0.000 0.980 81 E CA 0.612 56.983 56.400 -0.049 0.000 0.814 81 E CB -0.345 29.392 29.700 0.060 0.000 0.775 81 E HN 0.025 nan 8.360 nan 0.000 0.454 82 V N 1.205 120.932 119.914 -0.312 0.000 2.307 82 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 82 V C 2.281 178.193 176.094 -0.304 0.000 1.045 82 V CA 1.714 63.816 62.300 -0.330 0.000 1.024 82 V CB -0.725 30.744 31.823 -0.591 0.000 0.651 82 V HN 0.250 nan 8.190 nan 0.000 0.449 83 Y N 2.119 122.075 120.300 -0.572 0.000 2.040 83 Y HA -0.244 4.306 4.550 -0.000 0.000 0.275 83 Y C 0.066 175.694 175.900 -0.454 0.000 1.171 83 Y CA 2.690 60.300 58.100 -0.817 0.000 1.123 83 Y CB -1.753 36.087 38.460 -1.034 0.000 0.963 83 Y HN 0.302 nan 8.280 nan 0.000 0.493 84 P HA -0.161 nan 4.420 nan 0.000 0.216 84 P C 1.162 178.313 177.300 -0.249 0.000 1.150 84 P CA 2.433 65.369 63.100 -0.274 0.000 0.837 84 P CB -0.059 31.573 31.700 -0.115 0.000 0.786 85 K N -1.084 119.196 120.400 -0.201 0.000 2.097 85 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 85 K C 1.925 178.423 176.600 -0.169 0.000 1.050 85 K CA 0.919 57.119 56.287 -0.145 0.000 0.938 85 K CB -0.748 31.695 32.500 -0.094 0.000 0.718 85 K HN 0.081 nan 8.250 nan 0.000 0.442 86 L N 1.713 122.785 121.223 -0.252 0.000 2.072 86 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 86 L C 1.784 178.557 176.870 -0.163 0.000 1.079 86 L CA 1.791 56.477 54.840 -0.255 0.000 0.752 86 L CB -0.190 41.633 42.059 -0.395 0.000 0.906 86 L HN -0.067 nan 8.230 nan 0.000 0.436 87 K N 0.123 120.353 120.400 -0.284 0.000 2.097 87 K HA 0.036 4.356 4.320 -0.000 0.000 0.205 87 K C 2.048 178.574 176.600 -0.123 0.000 1.050 87 K CA 1.237 57.401 56.287 -0.205 0.000 0.938 87 K CB -0.845 31.382 32.500 -0.455 0.000 0.718 87 K HN 0.414 nan 8.250 nan 0.000 0.442 88 A N 1.633 124.368 122.820 -0.142 0.000 2.186 88 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 88 A C 2.124 179.679 177.584 -0.049 0.000 1.159 88 A CA 2.121 54.104 52.037 -0.090 0.000 0.680 88 A CB -0.853 18.094 19.000 -0.089 0.000 0.787 88 A HN 0.519 nan 8.150 nan 0.000 0.467 89 T N -5.354 109.183 114.554 -0.028 0.000 3.065 89 T HA 0.402 4.752 4.350 -0.000 0.000 0.252 89 T C 1.399 176.118 174.700 0.031 0.000 1.099 89 T CA 1.111 63.215 62.100 0.006 0.000 1.063 89 T CB 0.212 69.092 68.868 0.020 0.000 0.948 89 T HN 1.612 nan 8.240 nan 0.000 0.506 90 G N 0.396 109.214 108.800 0.030 0.000 2.179 90 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 90 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 90 G C -0.126 174.806 174.900 0.054 0.000 0.990 90 G CA -0.293 44.819 45.100 0.020 0.000 0.646 90 G HN 0.660 nan 8.290 nan 0.000 0.517 91 W N 3.211 124.460 121.300 -0.085 0.000 2.343 91 W HA 0.405 5.065 4.660 -0.000 0.000 0.337 91 W C 0.693 177.157 176.519 -0.091 0.000 1.320 91 W CA 0.900 58.202 57.345 -0.072 0.000 1.290 91 W CB 0.705 30.127 29.460 -0.064 0.000 1.206 91 W HN 0.289 nan 8.180 nan 0.000 0.565 92 D N 3.902 123.887 120.400 -0.691 0.000 2.593 92 D HA 0.221 4.861 4.640 -0.000 0.000 0.241 92 D C 0.716 176.349 176.300 -1.112 0.000 1.257 92 D CA -0.312 53.258 54.000 -0.718 0.000 0.828 92 D CB -0.458 40.097 40.800 -0.408 0.000 1.049 92 D HN 0.345 nan 8.370 nan 0.000 0.490 93 G N -0.421 107.072 108.800 -2.178 0.000 2.563 93 G HA2 0.381 4.341 3.960 -0.000 0.000 0.283 93 G HA3 0.381 4.341 3.960 -0.000 0.000 0.283 93 G C -0.908 173.334 174.900 -1.098 0.000 1.309 93 G CA -0.632 43.523 45.100 -1.574 0.000 1.022 93 G HN 0.114 nan 8.290 nan 0.000 0.501 94 Y N -1.068 119.141 120.300 -0.150 0.000 2.334 94 Y HA 0.380 4.930 4.550 -0.000 0.000 0.328 94 Y C -0.146 176.075 175.900 0.536 0.000 1.130 94 Y CA -0.504 57.713 58.100 0.196 0.000 1.163 94 Y CB 1.641 40.210 38.460 0.182 0.000 1.207 94 Y HN 0.464 nan 8.280 nan 0.000 0.471 95 W N 5.470 127.067 121.300 0.495 0.000 2.336 95 W HA 0.596 5.256 4.660 -0.000 0.000 0.315 95 W C -2.017 174.675 176.519 0.287 0.000 1.016 95 W CA -0.955 56.636 57.345 0.409 0.000 1.318 95 W CB 1.291 31.031 29.460 0.467 0.000 1.247 95 W HN 0.216 nan 8.180 nan 0.000 0.414 96 V N 6.577 126.524 119.914 0.055 0.000 2.347 96 V HA 0.220 4.340 4.120 -0.000 0.000 0.280 96 V C -0.206 175.820 176.094 -0.114 0.000 1.021 96 V CA -0.130 62.209 62.300 0.064 0.000 0.847 96 V CB 1.372 33.194 31.823 -0.000 0.000 0.990 96 V HN 0.393 nan 8.190 nan 0.000 0.444 97 D N 3.052 123.485 120.400 0.056 0.000 2.457 97 D HA 0.693 5.333 4.640 -0.000 0.000 0.240 97 D C 0.378 176.721 176.300 0.071 0.000 1.041 97 D CA -0.278 53.758 54.000 0.060 0.000 0.861 97 D CB 2.708 43.668 40.800 0.267 0.000 1.394 97 D HN 0.469 nan 8.370 nan 0.000 0.473 98 A N 1.668 124.519 122.820 0.052 0.000 2.197 98 A HA 0.529 4.849 4.320 -0.000 0.000 0.210 98 A C 0.882 178.506 177.584 0.066 0.000 1.180 98 A CA 0.504 52.570 52.037 0.049 0.000 0.846 98 A CB 0.085 19.101 19.000 0.027 0.000 0.884 98 A HN 0.524 nan 8.150 nan 0.000 0.487 99 A N 0.272 123.144 122.820 0.087 0.000 2.322 99 A HA 0.488 4.808 4.320 -0.000 0.000 0.269 99 A C 1.455 179.091 177.584 0.087 0.000 1.094 99 A CA 0.343 52.434 52.037 0.091 0.000 0.807 99 A CB 0.291 19.360 19.000 0.115 0.000 1.047 99 A HN 0.866 nan 8.150 nan 0.000 0.487 100 S N 1.159 116.907 115.700 0.080 0.000 2.489 100 S HA 0.070 4.540 4.470 -0.000 0.000 0.228 100 S C 1.848 176.485 174.600 0.063 0.000 0.995 100 S CA 0.967 59.215 58.200 0.079 0.000 0.934 100 S CB -0.660 62.597 63.200 0.095 0.000 0.771 100 S HN 1.448 nan 8.310 nan 0.000 0.522 101 A N 2.795 125.646 122.820 0.052 0.000 1.906 101 A HA -0.152 4.168 4.320 -0.000 0.000 0.222 101 A C 2.063 179.632 177.584 -0.026 0.000 1.282 101 A CA 2.147 54.194 52.037 0.017 0.000 0.675 101 A CB -1.077 17.932 19.000 0.014 0.000 0.838 101 A HN 0.645 nan 8.150 nan 0.000 0.469 102 L N -1.820 119.365 121.223 -0.063 0.000 2.628 102 L HA 0.141 4.481 4.340 -0.000 0.000 0.229 102 L C 2.250 179.088 176.870 -0.054 0.000 1.137 102 L CA -0.134 54.631 54.840 -0.125 0.000 0.909 102 L CB -0.257 41.617 42.059 -0.309 0.000 1.137 102 L HN 0.323 nan 8.230 nan 0.000 0.470 103 R N 0.558 121.061 120.500 0.004 0.000 2.096 103 R HA -0.132 4.208 4.340 -0.000 0.000 0.240 103 R C 1.573 177.884 176.300 0.019 0.000 1.139 103 R CA 1.379 57.493 56.100 0.023 0.000 0.952 103 R CB -0.127 30.206 30.300 0.055 0.000 0.854 103 R HN 0.282 nan 8.270 nan 0.000 0.436 104 M N 0.772 120.399 119.600 0.046 0.000 2.494 104 M HA 0.102 4.582 4.480 -0.000 0.000 0.232 104 M C -0.128 176.185 176.300 0.022 0.000 1.137 104 M CA 0.136 55.468 55.300 0.055 0.000 1.012 104 M CB -0.242 32.441 32.600 0.138 0.000 1.567 104 M HN -0.253 nan 8.290 nan 0.000 0.486 105 K N 2.415 122.809 120.400 -0.009 0.000 2.436 105 K HA -0.027 4.293 4.320 -0.000 0.000 0.275 105 K C 1.183 177.769 176.600 -0.024 0.000 0.999 105 K CA 0.123 56.397 56.287 -0.023 0.000 0.980 105 K CB 0.396 32.863 32.500 -0.054 0.000 0.919 105 K HN 0.226 nan 8.250 nan 0.000 0.484 106 D N 1.309 121.698 120.400 -0.017 0.000 2.310 106 D HA -0.179 4.461 4.640 -0.000 0.000 0.212 106 D C 0.108 176.387 176.300 -0.035 0.000 0.965 106 D CA 1.020 55.008 54.000 -0.020 0.000 0.879 106 D CB 0.131 40.923 40.800 -0.012 0.000 0.921 106 D HN 0.629 nan 8.370 nan 0.000 0.510 107 D N 0.060 120.434 120.400 -0.043 0.000 2.462 107 D HA 0.295 4.935 4.640 -0.000 0.000 0.221 107 D C 0.019 176.253 176.300 -0.110 0.000 1.173 107 D CA -0.547 53.415 54.000 -0.064 0.000 0.831 107 D CB 0.125 40.900 40.800 -0.042 0.000 1.001 107 D HN 0.223 nan 8.370 nan 0.000 0.499 108 A N 0.428 123.182 122.820 -0.110 0.000 2.350 108 A HA 0.682 5.002 4.320 -0.000 0.000 0.324 108 A C -0.682 176.819 177.584 -0.138 0.000 1.118 108 A CA -0.741 51.203 52.037 -0.155 0.000 0.783 108 A CB 1.271 20.202 19.000 -0.114 0.000 1.236 108 A HN 0.224 nan 8.150 nan 0.000 0.457 109 I N 2.441 122.896 120.570 -0.192 0.000 2.404 109 I HA 0.312 4.482 4.170 -0.000 0.000 0.293 109 I C -0.578 175.571 176.117 0.052 0.000 0.992 109 I CA -0.526 60.739 61.300 -0.058 0.000 1.149 109 I CB 1.670 39.663 38.000 -0.012 0.000 1.315 109 I HN 0.530 nan 8.210 nan 0.000 0.446 110 I N 7.090 127.691 120.570 0.052 0.000 2.396 110 I HA 0.155 4.325 4.170 -0.000 0.000 0.289 110 I C 0.109 176.285 176.117 0.098 0.000 1.056 110 I CA -0.553 60.786 61.300 0.064 0.000 1.365 110 I CB 0.931 38.940 38.000 0.015 0.000 1.407 110 I HN 0.273 nan 8.210 nan 0.000 0.509 111 V N 5.920 125.910 119.914 0.128 0.000 2.532 111 V HA 0.658 4.778 4.120 -0.000 0.000 0.295 111 V C -0.442 175.695 176.094 0.072 0.000 1.041 111 V CA -0.612 61.757 62.300 0.115 0.000 0.926 111 V CB 1.788 33.690 31.823 0.131 0.000 0.992 111 V HN 0.648 nan 8.190 nan 0.000 0.457 112 L N 3.985 125.241 121.223 0.056 0.000 2.318 112 L HA 0.334 4.674 4.340 -0.000 0.000 0.263 112 L C 0.717 177.607 176.870 0.033 0.000 1.461 112 L CA 0.715 55.583 54.840 0.046 0.000 0.749 112 L CB 0.399 42.461 42.059 0.004 0.000 0.917 112 L HN 0.963 nan 8.230 nan 0.000 0.531 113 D N -0.144 120.284 120.400 0.047 0.000 2.191 113 D HA -0.205 4.434 4.640 -0.000 0.000 0.195 113 D C -1.147 175.181 176.300 0.047 0.000 1.003 113 D CA 1.551 55.575 54.000 0.041 0.000 0.867 113 D CB -0.607 40.211 40.800 0.030 0.000 0.926 113 D HN 0.429 nan 8.370 nan 0.000 0.450 114 P HA -0.032 nan 4.420 nan 0.000 0.230 114 P C 0.940 178.294 177.300 0.090 0.000 1.158 114 P CA 0.646 63.779 63.100 0.055 0.000 0.769 114 P CB 0.290 31.973 31.700 -0.028 0.000 0.807 115 V N -0.529 119.437 119.914 0.086 0.000 3.013 115 V HA 0.088 4.208 4.120 -0.000 0.000 0.238 115 V C 1.149 177.295 176.094 0.087 0.000 1.161 115 V CA 1.187 63.570 62.300 0.137 0.000 1.170 115 V CB -0.365 31.466 31.823 0.014 0.000 0.917 115 V HN 0.217 nan 8.190 nan 0.000 0.478 116 N N 0.071 118.803 118.700 0.054 0.000 2.497 116 N HA 0.079 4.819 4.740 -0.000 0.000 0.284 116 N C 1.015 176.572 175.510 0.078 0.000 1.459 116 N CA -0.161 52.927 53.050 0.063 0.000 0.899 116 N CB 0.652 39.162 38.487 0.039 0.000 1.316 116 N HN 0.240 nan 8.380 nan 0.000 0.500 117 Q N 0.687 120.530 119.800 0.071 0.000 2.112 117 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 117 Q C 1.728 177.766 176.000 0.064 0.000 0.987 117 Q CA 1.790 57.625 55.803 0.054 0.000 0.858 117 Q CB -0.658 28.107 28.738 0.044 0.000 0.905 117 Q HN 0.643 nan 8.270 nan 0.000 0.420 118 H N -0.716 118.365 119.070 0.019 0.000 2.352 118 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 118 H C 1.811 177.158 175.328 0.032 0.000 1.097 118 H CA 1.914 57.974 56.048 0.021 0.000 1.311 118 H CB -0.012 29.761 29.762 0.017 0.000 1.377 118 H HN 0.228 nan 8.280 nan 0.000 0.504 119 V N 1.489 121.497 119.914 0.156 0.000 2.332 119 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 119 V C 2.945 179.073 176.094 0.056 0.000 1.055 119 V CA 1.811 64.177 62.300 0.109 0.000 1.038 119 V CB -0.557 31.331 31.823 0.109 0.000 0.651 119 V HN 0.339 nan 8.190 nan 0.000 0.450 120 I N -0.123 120.487 120.570 0.067 0.000 2.090 120 I HA -0.237 3.933 4.170 -0.000 0.000 0.236 120 I C 2.641 178.790 176.117 0.052 0.000 1.064 120 I CA 1.857 63.219 61.300 0.103 0.000 1.324 120 I CB -0.579 37.437 38.000 0.027 0.000 1.044 120 I HN 0.252 nan 8.210 nan 0.000 0.399 121 S N 0.175 115.850 115.700 -0.042 0.000 2.374 121 S HA -0.264 4.206 4.470 -0.000 0.000 0.227 121 S C 1.903 176.458 174.600 -0.075 0.000 1.037 121 S CA 1.692 59.849 58.200 -0.071 0.000 1.024 121 S CB -0.345 62.791 63.200 -0.107 0.000 0.861 121 S HN 0.371 nan 8.310 nan 0.000 0.456 122 E N 1.177 121.280 120.200 -0.162 0.000 2.085 122 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 122 E C 2.135 178.727 176.600 -0.012 0.000 0.994 122 E CA 1.468 57.786 56.400 -0.137 0.000 0.801 122 E CB -0.972 28.605 29.700 -0.206 0.000 0.743 122 E HN 0.438 nan 8.360 nan 0.000 0.453 123 G N 0.426 109.255 108.800 0.049 0.000 2.422 123 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 123 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 123 G C 1.642 176.639 174.900 0.162 0.000 1.146 123 G CA 0.854 46.017 45.100 0.104 0.000 0.769 123 G HN 0.285 nan 8.290 nan 0.000 0.547 124 L N 0.261 121.610 121.223 0.210 0.000 1.989 124 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 124 L C 3.041 179.989 176.870 0.129 0.000 1.071 124 L CA 1.403 56.376 54.840 0.223 0.000 0.749 124 L CB -0.292 41.832 42.059 0.110 0.000 0.890 124 L HN 0.116 nan 8.230 nan 0.000 0.431 125 K N 0.490 120.927 120.400 0.062 0.000 2.002 125 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 125 K C 1.894 178.514 176.600 0.034 0.000 1.048 125 K CA 1.378 57.685 56.287 0.034 0.000 0.930 125 K CB -0.657 31.847 32.500 0.006 0.000 0.714 125 K HN 0.221 nan 8.250 nan 0.000 0.438 126 K N 0.316 120.734 120.400 0.030 0.000 2.360 126 K HA -0.152 4.168 4.320 -0.000 0.000 0.201 126 K C 0.636 177.244 176.600 0.014 0.000 1.046 126 K CA 1.261 57.558 56.287 0.017 0.000 0.940 126 K CB -0.128 32.380 32.500 0.013 0.000 0.748 126 K HN 0.429 nan 8.250 nan 0.000 0.465 127 G N 0.249 109.072 108.800 0.037 0.000 2.148 127 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.203 127 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.203 127 G C -0.109 174.790 174.900 -0.001 0.000 0.993 127 G CA -0.100 45.009 45.100 0.016 0.000 0.661 127 G HN 0.151 nan 8.290 nan 0.000 0.518 128 I N 0.844 121.433 120.570 0.033 0.000 2.598 128 I HA 0.191 4.361 4.170 -0.000 0.000 0.284 128 I C 1.106 177.212 176.117 -0.018 0.000 1.140 128 I CA 0.414 61.674 61.300 -0.066 0.000 1.420 128 I CB 1.115 39.026 38.000 -0.149 0.000 1.387 128 I HN 0.005 nan 8.210 nan 0.000 0.553 129 K N 3.589 123.898 120.400 -0.151 0.000 2.373 129 K HA 0.177 4.497 4.320 -0.000 0.000 0.200 129 K C 0.080 176.712 176.600 0.052 0.000 1.054 129 K CA 0.243 56.461 56.287 -0.114 0.000 1.065 129 K CB 0.592 32.872 32.500 -0.365 0.000 0.886 129 K HN 0.493 nan 8.250 nan 0.000 0.546 130 T N 1.641 116.050 114.554 -0.242 0.000 2.786 130 T HA 0.553 4.903 4.350 -0.000 0.000 0.283 130 T C -0.831 173.591 174.700 -0.464 0.000 0.992 130 T CA -0.400 61.645 62.100 -0.090 0.000 0.954 130 T CB 0.515 69.374 68.868 -0.014 0.000 0.934 130 T HN -0.157 nan 8.240 nan 0.000 0.440 131 F N 1.972 122.045 119.950 0.204 0.000 2.518 131 F HA 0.651 5.178 4.527 -0.000 0.000 0.323 131 F C -0.196 175.671 175.800 0.112 0.000 1.129 131 F CA -1.042 57.033 58.000 0.125 0.000 0.920 131 F CB 1.677 40.735 39.000 0.096 0.000 1.160 131 F HN 0.195 nan 8.300 nan 0.000 0.440 132 V N 1.878 121.917 119.914 0.208 0.000 2.680 132 V HA 0.727 4.847 4.120 -0.000 0.000 0.309 132 V C 0.370 176.534 176.094 0.116 0.000 1.052 132 V CA -1.087 61.300 62.300 0.145 0.000 0.908 132 V CB 1.841 33.720 31.823 0.092 0.000 1.001 132 V HN 0.910 nan 8.190 nan 0.000 0.431 133 G N 1.886 110.742 108.800 0.093 0.000 2.544 133 G HA2 0.493 4.453 3.960 -0.000 0.000 0.242 133 G HA3 0.493 4.453 3.960 -0.000 0.000 0.242 133 G C 0.357 175.295 174.900 0.063 0.000 1.247 133 G CA 0.307 45.451 45.100 0.073 0.000 0.840 133 G HN 1.082 nan 8.290 nan 0.000 0.578 134 G N -0.045 108.787 108.800 0.052 0.000 2.528 134 G HA2 0.322 4.282 3.960 -0.000 0.000 0.289 134 G HA3 0.322 4.282 3.960 -0.000 0.000 0.289 134 G C 0.398 175.322 174.900 0.040 0.000 1.192 134 G CA -0.753 44.368 45.100 0.034 0.000 0.921 134 G HN 0.812 nan 8.290 nan 0.000 0.512 135 N N -0.732 117.988 118.700 0.034 0.000 2.356 135 N HA -0.111 4.629 4.740 -0.000 0.000 0.252 135 N C 1.927 177.466 175.510 0.048 0.000 1.241 135 N CA 0.375 53.454 53.050 0.048 0.000 0.861 135 N CB 0.597 39.110 38.487 0.044 0.000 1.075 135 N HN 0.605 nan 8.380 nan 0.000 0.461 136 C N 2.735 122.071 119.300 0.061 0.000 2.413 136 C HA -0.106 4.354 4.460 -0.000 0.000 0.276 136 C C 2.387 177.418 174.990 0.068 0.000 1.248 136 C CA 1.430 60.489 59.018 0.068 0.000 1.742 136 C CB -1.430 26.353 27.740 0.072 0.000 2.017 136 C HN 0.810 nan 8.230 nan 0.000 0.481 137 T N 1.316 115.910 114.554 0.067 0.000 2.777 137 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 137 T C 1.946 176.686 174.700 0.066 0.000 1.040 137 T CA 1.827 63.971 62.100 0.074 0.000 1.141 137 T CB -0.379 68.537 68.868 0.080 0.000 0.868 137 T HN 0.492 nan 8.240 nan 0.000 0.444 138 V N 1.447 121.380 119.914 0.032 0.000 2.358 138 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 138 V C 2.720 178.789 176.094 -0.041 0.000 1.047 138 V CA 1.629 63.919 62.300 -0.018 0.000 1.035 138 V CB -0.761 31.030 31.823 -0.054 0.000 0.658 138 V HN 0.421 nan 8.190 nan 0.000 0.452 139 S N 0.115 115.809 115.700 -0.009 0.000 2.356 139 S HA -0.123 4.347 4.470 -0.000 0.000 0.223 139 S C 1.909 176.500 174.600 -0.014 0.000 1.032 139 S CA 1.559 59.753 58.200 -0.010 0.000 1.005 139 S CB -0.361 62.869 63.200 0.050 0.000 0.867 139 S HN 0.467 nan 8.310 nan 0.000 0.449 140 L N 0.981 122.225 121.223 0.035 0.000 2.083 140 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 140 L C 2.565 179.460 176.870 0.043 0.000 1.083 140 L CA 1.160 56.027 54.840 0.045 0.000 0.752 140 L CB -0.478 41.628 42.059 0.077 0.000 0.899 140 L HN 0.404 nan 8.230 nan 0.000 0.433 141 M N -0.023 119.618 119.600 0.069 0.000 2.086 141 M HA -0.224 4.256 4.480 -0.000 0.000 0.261 141 M C 2.218 178.475 176.300 -0.072 0.000 1.067 141 M CA 1.884 57.239 55.300 0.092 0.000 1.116 141 M CB -0.035 32.596 32.600 0.052 0.000 1.348 141 M HN 0.186 nan 8.290 nan 0.000 0.407 142 L N -0.088 121.038 121.223 -0.163 0.000 2.201 142 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 142 L C 2.475 179.199 176.870 -0.243 0.000 1.105 142 L CA 0.589 55.271 54.840 -0.262 0.000 0.775 142 L CB -0.533 41.338 42.059 -0.313 0.000 0.913 142 L HN 0.421 nan 8.230 nan 0.000 0.440 143 M N -0.842 118.643 119.600 -0.192 0.000 2.319 143 M HA -0.051 4.429 4.480 -0.000 0.000 0.265 143 M C 2.343 178.570 176.300 -0.122 0.000 1.068 143 M CA 1.347 56.514 55.300 -0.221 0.000 1.118 143 M CB -0.971 31.416 32.600 -0.355 0.000 1.395 143 M HN 0.262 nan 8.290 nan 0.000 0.435 144 A N 0.625 123.407 122.820 -0.063 0.000 1.871 144 A HA 0.069 4.389 4.320 -0.000 0.000 0.211 144 A C 1.674 179.252 177.584 -0.010 0.000 1.207 144 A CA 0.664 52.707 52.037 0.010 0.000 0.620 144 A CB -0.276 18.785 19.000 0.101 0.000 0.860 144 A HN 0.545 nan 8.150 nan 0.000 0.450 145 I N -3.342 117.206 120.570 -0.037 0.000 3.816 145 I HA 0.429 4.599 4.170 -0.000 0.000 0.334 145 I C 1.301 177.397 176.117 -0.034 0.000 1.551 145 I CA 0.313 61.593 61.300 -0.033 0.000 1.153 145 I CB -0.041 37.938 38.000 -0.036 0.000 1.197 145 I HN 0.080 nan 8.210 nan 0.000 0.439 146 G N 1.749 110.381 108.800 -0.280 0.000 2.450 146 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.220 146 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.220 146 G C 1.455 176.161 174.900 -0.322 0.000 1.130 146 G CA 0.913 45.704 45.100 -0.515 0.000 0.760 146 G HN 0.552 nan 8.290 nan 0.000 0.557 147 G N 1.046 109.722 108.800 -0.207 0.000 2.440 147 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 147 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 147 G C 1.781 176.689 174.900 0.013 0.000 1.154 147 G CA 0.797 45.930 45.100 0.056 0.000 0.767 147 G HN 0.441 nan 8.290 nan 0.000 0.552 148 L N -0.900 120.291 121.223 -0.052 0.000 2.046 148 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 148 L C 2.701 179.447 176.870 -0.208 0.000 1.077 148 L CA 0.892 55.635 54.840 -0.162 0.000 0.747 148 L CB -0.444 41.451 42.059 -0.274 0.000 0.896 148 L HN 0.145 nan 8.230 nan 0.000 0.432 149 F N 0.271 120.147 119.950 -0.122 0.000 2.206 149 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 149 F C 2.617 178.379 175.800 -0.063 0.000 1.090 149 F CA 1.260 59.199 58.000 -0.102 0.000 1.323 149 F CB -0.371 38.558 39.000 -0.119 0.000 1.028 149 F HN 0.074 nan 8.300 nan 0.000 0.492 150 E N 1.086 121.376 120.200 0.150 0.000 2.097 150 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 150 E C 1.599 178.228 176.600 0.049 0.000 1.000 150 E CA 1.566 58.035 56.400 0.116 0.000 0.804 150 E CB -0.246 29.568 29.700 0.190 0.000 0.740 150 E HN 0.003 nan 8.360 nan 0.000 0.454 151 K N 0.625 121.032 120.400 0.012 0.000 2.444 151 K HA 0.001 4.321 4.320 -0.000 0.000 0.193 151 K C -0.034 176.537 176.600 -0.048 0.000 1.024 151 K CA 0.774 57.048 56.287 -0.022 0.000 1.077 151 K CB -0.176 32.301 32.500 -0.038 0.000 0.833 151 K HN 0.244 nan 8.250 nan 0.000 0.517 152 D N 0.283 120.654 120.400 -0.048 0.000 2.723 152 D HA -0.167 4.473 4.640 -0.000 0.000 0.236 152 D C 0.007 176.235 176.300 -0.119 0.000 1.138 152 D CA 0.203 54.162 54.000 -0.067 0.000 0.676 152 D CB -0.824 39.952 40.800 -0.041 0.000 1.069 152 D HN 0.019 nan 8.370 nan 0.000 0.430 153 L N -0.405 120.709 121.223 -0.181 0.000 2.590 153 L HA 0.301 4.641 4.340 -0.000 0.000 0.227 153 L C 0.699 177.387 176.870 -0.302 0.000 1.099 153 L CA 0.345 55.057 54.840 -0.212 0.000 0.872 153 L CB 0.338 42.278 42.059 -0.198 0.000 1.088 153 L HN 0.146 nan 8.230 nan 0.000 0.479 154 V N 0.324 119.993 119.914 -0.407 0.000 2.455 154 V HA 0.067 4.187 4.120 -0.000 0.000 0.273 154 V C 1.394 177.300 176.094 -0.313 0.000 1.045 154 V CA -0.066 61.936 62.300 -0.498 0.000 0.976 154 V CB 1.443 32.705 31.823 -0.936 0.000 0.993 154 V HN 0.324 nan 8.190 nan 0.000 0.475 155 E N 5.662 125.668 120.200 -0.324 0.000 2.079 155 E HA 0.083 4.433 4.350 -0.000 0.000 0.191 155 E C 0.127 176.720 176.600 -0.011 0.000 0.961 155 E CA 0.444 56.724 56.400 -0.200 0.000 0.823 155 E CB 0.538 30.044 29.700 -0.323 0.000 0.789 155 E HN 0.770 nan 8.360 nan 0.000 0.459 156 W N -0.397 120.841 121.300 -0.103 0.000 3.153 156 W HA 0.505 5.165 4.660 -0.000 0.000 0.316 156 W C -1.956 174.533 176.519 -0.051 0.000 1.255 156 W CA -0.992 56.328 57.345 -0.041 0.000 1.192 156 W CB 0.305 29.759 29.460 -0.009 0.000 1.400 156 W HN -0.246 nan 8.180 nan 0.000 0.568 157 I N 2.146 123.014 120.570 0.497 0.000 2.498 157 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 157 I C -0.032 176.358 176.117 0.454 0.000 1.032 157 I CA -0.672 60.850 61.300 0.371 0.000 1.073 157 I CB 1.931 40.005 38.000 0.124 0.000 1.251 157 I HN 0.371 nan 8.210 nan 0.000 0.426 158 S N 4.890 120.896 115.700 0.511 0.000 2.437 158 S HA 0.844 5.314 4.470 -0.000 0.000 0.305 158 S C -0.680 174.136 174.600 0.361 0.000 1.109 158 S CA -0.431 57.981 58.200 0.354 0.000 1.099 158 S CB 0.722 64.140 63.200 0.365 0.000 1.004 158 S HN 0.360 nan 8.310 nan 0.000 0.475 159 V N 3.151 123.237 119.914 0.286 0.000 2.680 159 V HA 0.908 5.028 4.120 -0.000 0.000 0.309 159 V C -0.128 176.071 176.094 0.175 0.000 1.052 159 V CA -0.879 61.614 62.300 0.321 0.000 0.908 159 V CB 1.632 33.670 31.823 0.358 0.000 1.001 159 V HN 1.022 nan 8.190 nan 0.000 0.431 160 A N 2.208 125.113 122.820 0.141 0.000 2.357 160 A HA 0.799 5.119 4.320 -0.000 0.000 0.295 160 A C -0.092 177.523 177.584 0.051 0.000 1.121 160 A CA -0.318 51.755 52.037 0.061 0.000 0.742 160 A CB 1.397 20.448 19.000 0.085 0.000 1.181 160 A HN 0.999 nan 8.150 nan 0.000 0.454 161 T N -0.942 113.596 114.554 -0.026 0.000 2.943 161 T HA 0.698 5.048 4.350 -0.000 0.000 0.284 161 T C -0.923 173.714 174.700 -0.106 0.000 1.015 161 T CA -0.360 61.760 62.100 0.033 0.000 1.042 161 T CB 0.825 69.718 68.868 0.042 0.000 1.055 161 T HN 0.415 nan 8.240 nan 0.000 0.500 162 Y N 0.728 121.027 120.300 -0.001 0.000 2.749 162 Y HA 0.384 4.934 4.550 -0.000 0.000 0.343 162 Y C 0.356 176.272 175.900 0.026 0.000 1.015 162 Y CA -0.983 57.139 58.100 0.036 0.000 1.270 162 Y CB 0.829 39.342 38.460 0.088 0.000 1.097 162 Y HN 0.631 nan 8.280 nan 0.000 0.571 163 Q N 1.759 121.629 119.800 0.117 0.000 2.243 163 Q HA 0.741 5.081 4.340 -0.000 0.000 0.252 163 Q C -0.066 175.994 176.000 0.099 0.000 0.909 163 Q CA -0.831 55.033 55.803 0.103 0.000 0.922 163 Q CB 1.941 30.731 28.738 0.087 0.000 1.215 163 Q HN 0.716 nan 8.270 nan 0.000 0.427 164 A N 1.484 124.366 122.820 0.104 0.000 2.332 164 A HA 0.460 4.780 4.320 -0.000 0.000 0.258 164 A C 0.999 178.664 177.584 0.136 0.000 1.087 164 A CA 0.331 52.430 52.037 0.104 0.000 0.802 164 A CB 0.384 19.441 19.000 0.096 0.000 1.042 164 A HN 0.947 nan 8.150 nan 0.000 0.489 165 A N 0.903 123.818 122.820 0.158 0.000 1.940 165 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 165 A C 2.458 180.175 177.584 0.222 0.000 1.176 165 A CA 2.395 54.609 52.037 0.296 0.000 0.631 165 A CB -1.114 18.086 19.000 0.333 0.000 0.814 165 A HN 1.509 nan 8.150 nan 0.000 0.446 166 S N -0.189 115.596 115.700 0.142 0.000 2.407 166 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 166 S C 1.968 176.620 174.600 0.088 0.000 1.036 166 S CA 1.908 60.166 58.200 0.096 0.000 1.013 166 S CB -0.769 62.476 63.200 0.076 0.000 0.820 166 S HN 0.753 nan 8.310 nan 0.000 0.476 167 G N -0.083 108.781 108.800 0.106 0.000 2.471 167 G HA2 0.139 4.099 3.960 -0.000 0.000 0.219 167 G HA3 0.139 4.099 3.960 -0.000 0.000 0.219 167 G C 1.406 176.363 174.900 0.094 0.000 1.125 167 G CA 0.716 45.873 45.100 0.096 0.000 0.775 167 G HN 0.741 nan 8.290 nan 0.000 0.548 168 A N -0.778 122.108 122.820 0.110 0.000 2.195 168 A HA 0.596 4.916 4.320 -0.000 0.000 0.210 168 A C 1.197 178.782 177.584 0.002 0.000 1.165 168 A CA 1.238 53.317 52.037 0.070 0.000 0.806 168 A CB -0.004 19.055 19.000 0.099 0.000 0.847 168 A HN 1.592 nan 8.150 nan 0.000 0.482 169 G N -3.213 105.594 108.800 0.011 0.000 2.326 169 G HA2 0.436 4.396 3.960 -0.000 0.000 0.413 169 G HA3 0.436 4.396 3.960 -0.000 0.000 0.413 169 G C 0.527 175.418 174.900 -0.014 0.000 1.444 169 G CA -0.197 44.895 45.100 -0.014 0.000 1.002 169 G HN 0.995 nan 8.290 nan 0.000 0.649 170 A N 0.483 123.293 122.820 -0.016 0.000 1.902 170 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 170 A C 2.279 179.848 177.584 -0.026 0.000 1.181 170 A CA 2.483 54.513 52.037 -0.011 0.000 0.623 170 A CB -0.542 18.449 19.000 -0.015 0.000 0.818 170 A HN 1.417 nan 8.150 nan 0.000 0.443 171 K N -0.456 119.913 120.400 -0.052 0.000 2.209 171 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 171 K C 1.291 177.828 176.600 -0.106 0.000 1.048 171 K CA 1.760 58.004 56.287 -0.072 0.000 0.940 171 K CB -0.451 31.997 32.500 -0.086 0.000 0.729 171 K HN 0.396 nan 8.250 nan 0.000 0.451 172 N N 0.783 119.395 118.700 -0.147 0.000 2.300 172 N HA 0.022 4.762 4.740 -0.000 0.000 0.179 172 N C 1.693 177.235 175.510 0.054 0.000 1.016 172 N CA 1.385 54.285 53.050 -0.249 0.000 0.876 172 N CB -0.094 38.150 38.487 -0.405 0.000 0.979 172 N HN 0.199 nan 8.380 nan 0.000 0.432 173 M N 0.067 119.707 119.600 0.068 0.000 2.132 173 M HA -0.052 4.428 4.480 -0.000 0.000 0.263 173 M C 1.806 178.153 176.300 0.078 0.000 1.065 173 M CA 1.366 56.729 55.300 0.105 0.000 1.122 173 M CB -0.181 32.459 32.600 0.068 0.000 1.365 173 M HN 0.072 nan 8.290 nan 0.000 0.411 174 R N 0.202 120.723 120.500 0.034 0.000 2.092 174 R HA -0.139 4.201 4.340 -0.000 0.000 0.231 174 R C 2.127 178.436 176.300 0.016 0.000 1.119 174 R CA 1.397 57.506 56.100 0.016 0.000 0.970 174 R CB -0.373 29.923 30.300 -0.007 0.000 0.864 174 R HN 0.489 nan 8.270 nan 0.000 0.440 175 E N 0.969 121.183 120.200 0.023 0.000 2.072 175 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 175 E C 1.893 178.536 176.600 0.073 0.000 0.985 175 E CA 0.763 57.178 56.400 0.024 0.000 0.801 175 E CB 0.045 29.758 29.700 0.023 0.000 0.750 175 E HN 0.131 nan 8.360 nan 0.000 0.452 176 L N 0.958 122.286 121.223 0.175 0.000 2.017 176 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 176 L C 2.113 179.020 176.870 0.062 0.000 1.073 176 L CA 1.629 56.550 54.840 0.135 0.000 0.745 176 L CB -0.551 41.602 42.059 0.156 0.000 0.894 176 L HN 0.237 nan 8.230 nan 0.000 0.432 177 L N -1.036 120.219 121.223 0.054 0.000 2.042 177 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 177 L C 2.511 179.390 176.870 0.014 0.000 1.076 177 L CA 1.442 56.303 54.840 0.035 0.000 0.749 177 L CB -0.741 41.337 42.059 0.032 0.000 0.893 177 L HN 0.256 nan 8.230 nan 0.000 0.432 178 S N -0.701 114.991 115.700 -0.013 0.000 2.368 178 S HA -0.240 4.230 4.470 -0.000 0.000 0.225 178 S C 1.942 176.496 174.600 -0.077 0.000 1.030 178 S CA 1.279 59.451 58.200 -0.048 0.000 0.999 178 S CB -0.213 62.937 63.200 -0.084 0.000 0.844 178 S HN 0.452 nan 8.310 nan 0.000 0.459 179 Q N 0.409 120.131 119.800 -0.130 0.000 2.084 179 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 179 Q C 2.254 178.333 176.000 0.133 0.000 0.978 179 Q CA 1.349 57.064 55.803 -0.147 0.000 0.844 179 Q CB -0.309 28.355 28.738 -0.125 0.000 0.898 179 Q HN 0.559 nan 8.270 nan 0.000 0.426 180 M N -0.351 119.304 119.600 0.091 0.000 2.117 180 M HA -0.105 4.375 4.480 -0.000 0.000 0.262 180 M C 2.253 178.606 176.300 0.089 0.000 1.065 180 M CA 1.550 56.909 55.300 0.098 0.000 1.114 180 M CB -0.538 32.102 32.600 0.067 0.000 1.361 180 M HN 0.332 nan 8.290 nan 0.000 0.408 181 G N 0.619 109.458 108.800 0.066 0.000 2.421 181 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 181 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 181 G C 1.522 176.470 174.900 0.080 0.000 1.171 181 G CA 0.532 45.667 45.100 0.057 0.000 0.775 181 G HN 0.330 nan 8.290 nan 0.000 0.543 182 L N 0.020 121.309 121.223 0.111 0.000 2.131 182 L HA 0.018 4.358 4.340 -0.000 0.000 0.210 182 L C 2.868 179.848 176.870 0.182 0.000 1.092 182 L CA 0.375 55.312 54.840 0.162 0.000 0.759 182 L CB -0.302 41.901 42.059 0.240 0.000 0.903 182 L HN 0.197 nan 8.230 nan 0.000 0.435 183 L N -0.662 120.683 121.223 0.202 0.000 2.056 183 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 183 L C 2.750 179.662 176.870 0.069 0.000 1.078 183 L CA 1.127 56.041 54.840 0.124 0.000 0.749 183 L CB -0.554 41.578 42.059 0.121 0.000 0.901 183 L HN 0.322 nan 8.230 nan 0.000 0.433 184 E N 0.515 120.756 120.200 0.068 0.000 2.072 184 E HA -0.220 4.130 4.350 -0.000 0.000 0.190 184 E C 2.068 178.693 176.600 0.041 0.000 0.982 184 E CA 1.239 57.666 56.400 0.045 0.000 0.803 184 E CB 0.047 29.772 29.700 0.042 0.000 0.755 184 E HN 0.526 nan 8.360 nan 0.000 0.453 185 Q N -0.095 119.734 119.800 0.050 0.000 2.181 185 Q HA -0.105 4.235 4.340 -0.000 0.000 0.205 185 Q C 2.065 178.088 176.000 0.038 0.000 0.980 185 Q CA 1.449 57.278 55.803 0.043 0.000 0.862 185 Q CB -0.181 28.586 28.738 0.049 0.000 0.905 185 Q HN 0.296 nan 8.270 nan 0.000 0.429 186 A N 0.447 123.292 122.820 0.042 0.000 2.070 186 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 186 A C 1.670 179.264 177.584 0.016 0.000 1.159 186 A CA 1.461 53.515 52.037 0.028 0.000 0.656 186 A CB 0.021 19.033 19.000 0.020 0.000 0.800 186 A HN 0.307 nan 8.150 nan 0.000 0.453 187 V N -4.571 115.354 119.914 0.017 0.000 3.070 187 V HA 0.316 4.436 4.120 -0.000 0.000 0.355 187 V C 1.199 177.301 176.094 0.013 0.000 1.400 187 V CA 0.484 62.791 62.300 0.011 0.000 1.170 187 V CB -0.684 31.143 31.823 0.007 0.000 1.169 187 V HN 0.225 nan 8.190 nan 0.000 0.554 188 S N 2.950 118.660 115.700 0.017 0.000 2.369 188 S HA -0.258 4.212 4.470 -0.000 0.000 0.225 188 S C 2.269 176.877 174.600 0.013 0.000 1.043 188 S CA 3.090 61.300 58.200 0.016 0.000 1.074 188 S CB -0.272 62.939 63.200 0.018 0.000 0.962 188 S HN 1.155 nan 8.310 nan 0.000 0.433 189 S N 0.514 116.220 115.700 0.011 0.000 2.387 189 S HA -0.019 4.451 4.470 -0.000 0.000 0.226 189 S C 1.645 176.250 174.600 0.007 0.000 1.026 189 S CA 1.188 59.393 58.200 0.009 0.000 0.972 189 S CB -0.683 62.522 63.200 0.008 0.000 0.814 189 S HN 0.555 nan 8.310 nan 0.000 0.477 190 E N 1.818 122.022 120.200 0.007 0.000 2.118 190 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 190 E C 1.965 178.568 176.600 0.006 0.000 0.992 190 E CA 1.177 57.580 56.400 0.005 0.000 0.804 190 E CB -0.567 29.136 29.700 0.004 0.000 0.741 190 E HN 0.500 nan 8.360 nan 0.000 0.458 191 L N 0.399 121.626 121.223 0.007 0.000 2.131 191 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 191 L C 1.978 178.852 176.870 0.007 0.000 1.092 191 L CA 1.205 56.049 54.840 0.008 0.000 0.759 191 L CB -0.215 41.850 42.059 0.010 0.000 0.903 191 L HN 0.092 nan 8.230 nan 0.000 0.435 192 K N -0.752 119.652 120.400 0.008 0.000 2.228 192 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 192 K C 0.468 177.072 176.600 0.006 0.000 1.051 192 K CA 0.371 56.662 56.287 0.007 0.000 0.960 192 K CB -0.084 32.420 32.500 0.007 0.000 0.743 192 K HN 0.086 nan 8.250 nan 0.000 0.458 193 D N 1.423 121.826 120.400 0.005 0.000 2.339 193 D HA 0.042 4.682 4.640 -0.000 0.000 0.241 193 D C -1.566 174.736 176.300 0.004 0.000 1.183 193 D CA -2.550 51.452 54.000 0.004 0.000 0.859 193 D CB 1.303 42.106 40.800 0.004 0.000 1.067 193 D HN -0.100 nan 8.370 nan 0.000 0.484 194 P HA -0.123 nan 4.420 nan 0.000 0.222 194 P C 0.769 178.071 177.300 0.002 0.000 1.147 194 P CA 0.636 63.737 63.100 0.003 0.000 0.790 194 P CB 0.288 31.989 31.700 0.003 0.000 0.780 195 A N 0.270 123.091 122.820 0.002 0.000 2.132 195 A HA 0.093 4.413 4.320 -0.000 0.000 0.213 195 A C 1.351 178.936 177.584 0.001 0.000 1.154 195 A CA 0.285 52.323 52.037 0.001 0.000 0.753 195 A CB -0.989 18.012 19.000 0.001 0.000 0.826 195 A HN 0.379 nan 8.150 nan 0.000 0.469 196 S N 0.092 115.793 115.700 0.001 0.000 2.569 196 S HA 0.231 4.701 4.470 -0.000 0.000 0.274 196 S C 0.397 174.997 174.600 0.000 0.000 1.353 196 S CA 0.277 58.478 58.200 0.001 0.000 1.023 196 S CB 0.561 63.762 63.200 0.002 0.000 0.876 196 S HN 0.543 nan 8.310 nan 0.000 0.540 197 S N 1.076 116.776 115.700 -0.001 0.000 2.489 197 S HA 0.236 4.706 4.470 -0.000 0.000 0.277 197 S C 0.880 175.479 174.600 -0.002 0.000 1.230 197 S CA -0.879 57.320 58.200 -0.001 0.000 1.053 197 S CB 0.104 63.303 63.200 -0.002 0.000 0.955 197 S HN 0.726 nan 8.310 nan 0.000 0.488 198 I N 5.768 126.336 120.570 -0.002 0.000 2.335 198 I HA -0.066 4.104 4.170 -0.000 0.000 0.251 198 I C 1.419 177.533 176.117 -0.005 0.000 1.129 198 I CA 1.527 62.825 61.300 -0.003 0.000 1.402 198 I CB -0.346 37.652 38.000 -0.002 0.000 1.069 198 I HN 0.739 nan 8.210 nan 0.000 0.424 199 L N 0.156 121.376 121.223 -0.005 0.000 2.156 199 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 199 L C 2.150 179.015 176.870 -0.008 0.000 1.095 199 L CA 1.767 56.603 54.840 -0.007 0.000 0.770 199 L CB -1.072 40.984 42.059 -0.006 0.000 0.914 199 L HN 0.285 nan 8.230 nan 0.000 0.439 200 D N -0.214 120.182 120.400 -0.007 0.000 2.117 200 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 200 D C 2.249 178.544 176.300 -0.008 0.000 0.982 200 D CA 1.245 55.241 54.000 -0.007 0.000 0.828 200 D CB 0.044 40.841 40.800 -0.004 0.000 0.967 200 D HN 0.286 nan 8.370 nan 0.000 0.464 201 I N 0.320 120.886 120.570 -0.007 0.000 2.179 201 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 201 I C 2.377 178.487 176.117 -0.012 0.000 1.088 201 I CA 1.522 62.818 61.300 -0.007 0.000 1.357 201 I CB -0.445 37.553 38.000 -0.003 0.000 1.051 201 I HN 0.143 nan 8.210 nan 0.000 0.409 202 E N 1.688 121.880 120.200 -0.013 0.000 2.058 202 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 202 E C 2.170 178.754 176.600 -0.026 0.000 0.997 202 E CA 1.514 57.903 56.400 -0.018 0.000 0.801 202 E CB -0.455 29.235 29.700 -0.015 0.000 0.746 202 E HN 0.289 nan 8.360 nan 0.000 0.450 203 R N 0.469 120.955 120.500 -0.022 0.000 2.103 203 R HA -0.097 4.243 4.340 -0.000 0.000 0.242 203 R C 2.489 178.769 176.300 -0.032 0.000 1.142 203 R CA 1.987 58.071 56.100 -0.026 0.000 0.960 203 R CB -0.283 30.006 30.300 -0.019 0.000 0.858 203 R HN 0.244 nan 8.270 nan 0.000 0.439 204 K N -0.037 120.347 120.400 -0.027 0.000 2.103 204 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 204 K C 2.068 178.642 176.600 -0.043 0.000 1.052 204 K CA 1.023 57.293 56.287 -0.028 0.000 0.945 204 K CB 0.031 32.522 32.500 -0.016 0.000 0.722 204 K HN -0.006 nan 8.250 nan 0.000 0.443 205 V N 1.122 121.010 119.914 -0.044 0.000 2.358 205 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 205 V C 2.048 178.074 176.094 -0.114 0.000 1.047 205 V CA 1.960 64.222 62.300 -0.062 0.000 1.035 205 V CB -0.462 31.337 31.823 -0.039 0.000 0.658 205 V HN 0.377 nan 8.190 nan 0.000 0.452 206 T N 0.361 114.859 114.554 -0.094 0.000 2.821 206 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 206 T C 2.057 176.677 174.700 -0.134 0.000 1.046 206 T CA 1.499 63.532 62.100 -0.112 0.000 1.139 206 T CB -0.363 68.462 68.868 -0.072 0.000 0.871 206 T HN 0.557 nan 8.240 nan 0.000 0.454 207 A N 1.876 124.635 122.820 -0.101 0.000 1.877 207 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 207 A C 2.184 179.691 177.584 -0.129 0.000 1.186 207 A CA 2.018 54.001 52.037 -0.090 0.000 0.620 207 A CB -0.512 18.455 19.000 -0.055 0.000 0.822 207 A HN 0.365 nan 8.150 nan 0.000 0.443 208 K N 0.002 120.312 120.400 -0.150 0.000 2.057 208 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 208 K C 1.947 178.246 176.600 -0.503 0.000 1.049 208 K CA 2.113 58.288 56.287 -0.186 0.000 0.931 208 K CB -0.562 31.871 32.500 -0.111 0.000 0.714 208 K HN 0.460 nan 8.250 nan 0.000 0.440 209 M N -0.143 119.049 119.600 -0.679 0.000 2.279 209 M HA -0.126 4.353 4.480 -0.000 0.000 0.264 209 M C 1.256 177.192 176.300 -0.608 0.000 1.062 209 M CA 1.603 56.242 55.300 -1.102 0.000 1.099 209 M CB 0.114 32.371 32.600 -0.572 0.000 1.394 209 M HN 0.071 nan 8.290 nan 0.000 0.426 210 R N -0.266 120.053 120.500 -0.302 0.000 2.362 210 R HA 0.328 4.668 4.340 -0.000 0.000 0.227 210 R C 0.398 176.666 176.300 -0.053 0.000 0.905 210 R CA -0.013 56.011 56.100 -0.127 0.000 1.067 210 R CB 0.235 30.482 30.300 -0.089 0.000 1.078 210 R HN 0.263 nan 8.270 nan 0.000 0.516 211 A N 1.203 123.990 122.820 -0.055 0.000 2.407 211 A HA 0.031 4.351 4.320 -0.000 0.000 0.248 211 A C 0.391 178.029 177.584 0.090 0.000 1.082 211 A CA -0.308 51.742 52.037 0.023 0.000 0.785 211 A CB 0.358 19.379 19.000 0.034 0.000 1.020 211 A HN 0.095 nan 8.150 nan 0.000 0.489 212 D N 0.967 121.408 120.400 0.070 0.000 2.218 212 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 212 D C 1.150 177.507 176.300 0.095 0.000 0.976 212 D CA 1.511 55.556 54.000 0.075 0.000 0.853 212 D CB -0.022 40.806 40.800 0.046 0.000 0.939 212 D HN 0.780 nan 8.370 nan 0.000 0.481 213 N N 0.309 119.071 118.700 0.105 0.000 2.434 213 N HA -0.122 4.618 4.740 -0.000 0.000 0.196 213 N C -0.136 175.469 175.510 0.159 0.000 1.183 213 N CA -0.262 52.849 53.050 0.102 0.000 0.849 213 N CB -0.399 38.136 38.487 0.079 0.000 0.992 213 N HN -0.003 nan 8.380 nan 0.000 0.460 214 F N 3.665 123.626 119.950 0.018 0.000 2.411 214 F HA 0.387 4.914 4.527 -0.000 0.000 0.355 214 F C -1.987 173.832 175.800 0.032 0.000 1.117 214 F CA -2.837 55.178 58.000 0.025 0.000 1.139 214 F CB 0.928 39.943 39.000 0.024 0.000 1.120 214 F HN -0.057 nan 8.300 nan 0.000 0.493 215 P HA 0.065 nan 4.420 nan 0.000 0.268 215 P C -0.159 177.033 177.300 -0.181 0.000 1.282 215 P CA 0.097 63.060 63.100 -0.229 0.000 0.880 215 P CB 0.250 31.804 31.700 -0.243 0.000 0.971 216 T N -1.577 112.968 114.554 -0.014 0.000 3.170 216 T HA 0.114 4.464 4.350 -0.000 0.000 0.288 216 T C 0.620 175.355 174.700 0.058 0.000 0.992 216 T CA -0.221 61.925 62.100 0.078 0.000 0.909 216 T CB -0.476 68.483 68.868 0.152 0.000 1.133 216 T HN 0.041 nan 8.240 nan 0.000 0.530 217 D N 2.309 122.712 120.400 0.005 0.000 2.190 217 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 217 D C 1.915 178.188 176.300 -0.045 0.000 0.992 217 D CA 1.048 55.038 54.000 -0.017 0.000 0.854 217 D CB -0.140 40.640 40.800 -0.033 0.000 0.936 217 D HN 0.382 nan 8.370 nan 0.000 0.462 218 N N -0.863 117.779 118.700 -0.096 0.000 2.402 218 N HA 0.061 4.801 4.740 -0.000 0.000 0.174 218 N C 1.078 176.425 175.510 -0.271 0.000 1.027 218 N CA 0.394 53.307 53.050 -0.230 0.000 0.891 218 N CB 0.100 38.354 38.487 -0.389 0.000 1.016 218 N HN 0.250 nan 8.380 nan 0.000 0.439 219 F N 0.175 120.132 119.950 0.012 0.000 2.714 219 F HA 0.250 4.777 4.527 -0.000 0.000 0.294 219 F C 1.761 177.574 175.800 0.021 0.000 1.120 219 F CA 0.273 58.289 58.000 0.027 0.000 1.398 219 F CB 0.398 39.420 39.000 0.037 0.000 1.120 219 F HN 0.049 nan 8.300 nan 0.000 0.589 220 G N 0.895 109.798 108.800 0.171 0.000 2.159 220 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.256 220 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.256 220 G C 0.041 175.004 174.900 0.105 0.000 0.977 220 G CA 0.037 45.196 45.100 0.097 0.000 0.652 220 G HN 0.871 nan 8.290 nan 0.000 0.531 221 A N -1.668 121.249 122.820 0.162 0.000 2.544 221 A HA 0.968 5.288 4.320 -0.000 0.000 0.291 221 A C 0.040 177.727 177.584 0.172 0.000 1.055 221 A CA 0.268 52.385 52.037 0.134 0.000 0.651 221 A CB -0.015 19.034 19.000 0.082 0.000 1.296 221 A HN 2.120 nan 8.150 nan 0.000 0.431 222 A N -0.311 122.615 122.820 0.176 0.000 2.462 222 A HA 0.514 4.834 4.320 -0.000 0.000 0.243 222 A C 0.643 178.269 177.584 0.069 0.000 1.076 222 A CA 0.665 52.849 52.037 0.245 0.000 0.773 222 A CB 0.240 19.398 19.000 0.263 0.000 1.010 222 A HN 1.996 nan 8.150 nan 0.000 0.493 223 L N 2.745 123.971 121.223 0.005 0.000 2.586 223 L HA 0.387 4.727 4.340 -0.000 0.000 0.204 223 L C 1.473 178.312 176.870 -0.053 0.000 1.053 223 L CA 1.395 56.121 54.840 -0.189 0.000 0.856 223 L CB -0.579 41.107 42.059 -0.621 0.000 1.192 223 L HN 0.748 nan 8.230 nan 0.000 0.484 224 G N -0.475 108.351 108.800 0.044 0.000 2.313 224 G HA2 0.368 4.328 3.960 -0.000 0.000 0.250 224 G HA3 0.368 4.328 3.960 -0.000 0.000 0.250 224 G C 0.946 175.905 174.900 0.099 0.000 1.281 224 G CA 0.244 45.396 45.100 0.086 0.000 0.917 224 G HN 1.039 nan 8.290 nan 0.000 0.501 225 G N 0.357 109.190 108.800 0.054 0.000 2.155 225 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.257 225 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.257 225 G C 0.556 175.465 174.900 0.014 0.000 0.983 225 G CA 1.133 46.253 45.100 0.033 0.000 0.676 225 G HN 1.568 nan 8.290 nan 0.000 0.528 226 S N -1.815 113.891 115.700 0.010 0.000 3.070 226 S HA 0.913 5.383 4.470 -0.000 0.000 0.320 226 S C -1.394 173.195 174.600 -0.018 0.000 1.215 226 S CA 0.420 58.619 58.200 -0.003 0.000 0.956 226 S CB 0.991 64.192 63.200 0.001 0.000 1.337 226 S HN 1.806 nan 8.310 nan 0.000 0.639 227 L N -0.537 120.670 121.223 -0.026 0.000 2.775 227 L HA 0.752 5.092 4.340 -0.000 0.000 0.263 227 L C -1.758 175.094 176.870 -0.029 0.000 1.017 227 L CA -0.669 54.146 54.840 -0.041 0.000 0.891 227 L CB 1.125 43.167 42.059 -0.028 0.000 1.482 227 L HN 0.605 nan 8.230 nan 0.000 0.410 228 I N 1.458 122.013 120.570 -0.025 0.000 2.517 228 I HA 0.384 4.554 4.170 -0.000 0.000 0.280 228 I C -2.177 173.985 176.117 0.075 0.000 1.061 228 I CA -1.106 60.214 61.300 0.033 0.000 1.091 228 I CB 2.459 40.481 38.000 0.037 0.000 1.205 228 I HN 0.538 nan 8.210 nan 0.000 0.459 229 P HA 0.009 nan 4.420 nan 0.000 0.237 229 P C -0.867 176.566 177.300 0.221 0.000 1.723 229 P CA 0.326 63.487 63.100 0.102 0.000 0.882 229 P CB -0.205 31.541 31.700 0.076 0.000 1.810 230 W N 1.674 122.982 121.300 0.013 0.000 3.775 230 W HA 0.379 5.039 4.660 -0.000 0.000 0.315 230 W C -2.335 174.214 176.519 0.051 0.000 1.169 230 W CA -0.662 56.701 57.345 0.031 0.000 1.266 230 W CB 1.076 30.555 29.460 0.031 0.000 1.269 230 W HN -0.226 nan 8.180 nan 0.000 0.471 231 I N 6.768 127.436 120.570 0.164 0.000 2.499 231 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 231 I C 0.281 176.500 176.117 0.169 0.000 1.048 231 I CA -0.332 61.095 61.300 0.211 0.000 1.062 231 I CB 1.895 39.968 38.000 0.121 0.000 1.238 231 I HN 0.386 nan 8.210 nan 0.000 0.426 232 D N 3.572 124.126 120.400 0.257 0.000 6.122 232 D HA -0.152 4.488 4.640 -0.000 0.000 0.318 232 D C -0.574 175.914 176.300 0.312 0.000 2.527 232 D CA 0.544 54.669 54.000 0.207 0.000 1.441 232 D CB 0.377 41.249 40.800 0.121 0.000 1.140 232 D HN 0.355 nan 8.370 nan 0.000 1.272 233 K N 0.299 120.826 120.400 0.212 0.000 2.168 233 K HA 0.442 4.762 4.320 -0.000 0.000 0.258 233 K C 0.119 176.843 176.600 0.206 0.000 1.010 233 K CA -0.459 55.973 56.287 0.242 0.000 0.929 233 K CB 0.361 32.931 32.500 0.116 0.000 0.998 233 K HN 0.355 nan 8.250 nan 0.000 0.479 234 L N 2.565 123.972 121.223 0.306 0.000 2.439 234 L HA 0.154 4.494 4.340 -0.000 0.000 0.269 234 L C -0.972 175.933 176.870 0.057 0.000 1.179 234 L CA -0.446 54.532 54.840 0.230 0.000 0.828 234 L CB 0.427 42.719 42.059 0.389 0.000 1.106 234 L HN 0.415 nan 8.230 nan 0.000 0.467 235 L N 7.120 128.338 121.223 -0.009 0.000 2.337 235 L HA 0.359 4.699 4.340 -0.000 0.000 0.269 235 L C -1.696 175.163 176.870 -0.018 0.000 1.018 235 L CA -1.262 53.543 54.840 -0.059 0.000 0.876 235 L CB 0.977 42.966 42.059 -0.116 0.000 1.236 235 L HN 0.398 nan 8.230 nan 0.000 0.436 236 P HA -0.229 nan 4.420 nan 0.000 0.217 236 P C 1.374 178.677 177.300 0.005 0.000 1.151 236 P CA 0.907 64.015 63.100 0.014 0.000 0.849 236 P CB 0.532 32.239 31.700 0.011 0.000 0.787 237 E N -0.633 119.562 120.200 -0.008 0.000 2.110 237 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 237 E C 1.691 178.293 176.600 0.004 0.000 0.988 237 E CA 2.197 58.596 56.400 -0.001 0.000 0.804 237 E CB -0.763 28.936 29.700 -0.001 0.000 0.745 237 E HN 0.322 nan 8.360 nan 0.000 0.458 238 T N -5.559 108.998 114.554 0.004 0.000 2.978 238 T HA 0.379 4.729 4.350 -0.000 0.000 0.248 238 T C 1.574 176.268 174.700 -0.011 0.000 1.018 238 T CA 0.488 62.590 62.100 0.002 0.000 1.026 238 T CB 0.645 69.527 68.868 0.024 0.000 1.032 238 T HN 0.306 nan 8.240 nan 0.000 0.485 239 G N 1.229 110.022 108.800 -0.013 0.000 2.195 239 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.224 239 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.224 239 G C -0.067 174.777 174.900 -0.095 0.000 0.990 239 G CA -0.032 45.053 45.100 -0.025 0.000 0.639 239 G HN 0.698 nan 8.290 nan 0.000 0.514 240 Q N 1.006 120.758 119.800 -0.080 0.000 2.382 240 Q HA 0.534 4.874 4.340 -0.000 0.000 0.229 240 Q C 0.914 176.796 176.000 -0.197 0.000 1.006 240 Q CA 0.421 56.152 55.803 -0.119 0.000 0.916 240 Q CB 0.726 29.471 28.738 0.011 0.000 1.235 240 Q HN 0.509 nan 8.270 nan 0.000 0.512 241 T N -2.706 111.669 114.554 -0.299 0.000 2.902 241 T HA 0.205 4.555 4.350 -0.000 0.000 0.280 241 T C 0.831 175.488 174.700 -0.072 0.000 0.992 241 T CA -0.896 61.007 62.100 -0.330 0.000 1.015 241 T CB 1.256 69.774 68.868 -0.584 0.000 1.044 241 T HN 0.654 nan 8.240 nan 0.000 0.520 242 K N -0.026 120.368 120.400 -0.011 0.000 2.152 242 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 242 K C 2.041 178.763 176.600 0.203 0.000 1.048 242 K CA 1.602 57.941 56.287 0.086 0.000 0.933 242 K CB -0.136 32.385 32.500 0.035 0.000 0.721 242 K HN 0.751 nan 8.250 nan 0.000 0.447 243 E N 1.040 121.303 120.200 0.105 0.000 2.106 243 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 243 E C 1.395 178.055 176.600 0.100 0.000 0.984 243 E CA 1.610 58.073 56.400 0.105 0.000 0.806 243 E CB 0.136 29.872 29.700 0.060 0.000 0.750 243 E HN 0.369 nan 8.360 nan 0.000 0.458 244 E N -0.978 119.259 120.200 0.062 0.000 2.107 244 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 244 E C 1.569 178.239 176.600 0.117 0.000 0.982 244 E CA 0.872 57.302 56.400 0.051 0.000 0.809 244 E CB -0.343 29.342 29.700 -0.024 0.000 0.756 244 E HN 0.425 nan 8.360 nan 0.000 0.459 245 W N 2.368 123.657 121.300 -0.019 0.000 2.374 245 W HA -0.145 4.515 4.660 -0.000 0.000 0.288 245 W C 1.498 178.052 176.519 0.058 0.000 1.218 245 W CA 1.254 58.611 57.345 0.019 0.000 1.245 245 W CB 0.154 29.619 29.460 0.008 0.000 1.126 245 W HN -0.162 nan 8.180 nan 0.000 0.545 246 K N -0.117 120.318 120.400 0.058 0.000 2.209 246 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 246 K C 2.343 178.818 176.600 -0.209 0.000 1.048 246 K CA 1.186 57.371 56.287 -0.171 0.000 0.940 246 K CB -0.789 31.747 32.500 0.059 0.000 0.729 246 K HN 0.350 nan 8.250 nan 0.000 0.451 247 G N 0.467 109.211 108.800 -0.093 0.000 2.446 247 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 247 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 247 G C 1.377 176.235 174.900 -0.071 0.000 1.168 247 G CA 0.843 45.914 45.100 -0.049 0.000 0.771 247 G HN 0.351 nan 8.290 nan 0.000 0.551 248 Y N 1.454 121.602 120.300 -0.254 0.000 2.176 248 Y HA 0.175 4.725 4.550 -0.000 0.000 0.291 248 Y C 3.048 178.740 175.900 -0.347 0.000 1.122 248 Y CA 1.349 59.300 58.100 -0.249 0.000 1.128 248 Y CB -0.128 38.198 38.460 -0.224 0.000 1.005 248 Y HN 0.261 nan 8.280 nan 0.000 0.509 249 A N 0.502 122.972 122.820 -0.583 0.000 1.865 249 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 249 A C 2.006 179.304 177.584 -0.477 0.000 1.191 249 A CA 2.239 53.846 52.037 -0.716 0.000 0.623 249 A CB -0.766 17.366 19.000 -1.447 0.000 0.826 249 A HN 0.645 nan 8.150 nan 0.000 0.444 250 E N -1.251 118.707 120.200 -0.403 0.000 2.112 250 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 250 E C 2.100 178.566 176.600 -0.223 0.000 0.979 250 E CA 1.207 57.460 56.400 -0.245 0.000 0.814 250 E CB -0.254 29.346 29.700 -0.167 0.000 0.762 250 E HN 0.590 nan 8.360 nan 0.000 0.460 251 T N 1.660 116.067 114.554 -0.246 0.000 2.684 251 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 251 T C 1.624 176.166 174.700 -0.264 0.000 1.036 251 T CA 1.100 63.038 62.100 -0.268 0.000 1.148 251 T CB -0.211 68.498 68.868 -0.264 0.000 0.863 251 T HN 0.135 nan 8.240 nan 0.000 0.436 252 N N 0.743 119.271 118.700 -0.287 0.000 2.309 252 N HA -0.061 4.679 4.740 -0.000 0.000 0.182 252 N C 1.871 177.266 175.510 -0.192 0.000 1.018 252 N CA 0.832 53.728 53.050 -0.257 0.000 0.876 252 N CB -0.097 38.161 38.487 -0.381 0.000 0.972 252 N HN 0.455 nan 8.380 nan 0.000 0.434 253 K N 1.131 121.418 120.400 -0.189 0.000 2.167 253 K HA 0.099 4.419 4.320 -0.000 0.000 0.203 253 K C 2.002 178.550 176.600 -0.088 0.000 1.052 253 K CA 0.377 56.590 56.287 -0.123 0.000 0.956 253 K CB 0.099 32.532 32.500 -0.111 0.000 0.735 253 K HN 0.004 nan 8.250 nan 0.000 0.451 254 I N 1.122 121.627 120.570 -0.108 0.000 2.252 254 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 254 I C 1.786 177.860 176.117 -0.071 0.000 1.102 254 I CA 1.080 62.332 61.300 -0.080 0.000 1.385 254 I CB -0.006 37.928 38.000 -0.110 0.000 1.064 254 I HN 0.178 nan 8.210 nan 0.000 0.414 255 L N 0.147 121.305 121.223 -0.107 0.000 2.509 255 L HA 0.188 4.528 4.340 -0.000 0.000 0.222 255 L C 1.429 178.277 176.870 -0.036 0.000 1.123 255 L CA 0.522 55.315 54.840 -0.078 0.000 0.856 255 L CB -0.431 41.557 42.059 -0.117 0.000 0.985 255 L HN 0.467 nan 8.230 nan 0.000 0.456 256 G N 0.939 109.714 108.800 -0.043 0.000 2.182 256 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 256 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 256 G C 0.385 175.266 174.900 -0.030 0.000 1.042 256 G CA 0.019 45.106 45.100 -0.022 0.000 0.775 256 G HN 0.330 nan 8.290 nan 0.000 0.501 257 L N 0.360 121.550 121.223 -0.055 0.000 2.928 257 L HA 0.205 4.545 4.340 -0.000 0.000 0.246 257 L C 2.108 178.936 176.870 -0.070 0.000 1.239 257 L CA 0.329 55.140 54.840 -0.047 0.000 1.035 257 L CB 0.344 42.383 42.059 -0.033 0.000 1.360 257 L HN 0.205 nan 8.230 nan 0.000 0.529 258 S N 0.122 115.775 115.700 -0.079 0.000 2.440 258 S HA -0.153 4.317 4.470 -0.000 0.000 0.238 258 S C 1.208 175.781 174.600 -0.044 0.000 1.010 258 S CA 1.282 59.429 58.200 -0.088 0.000 0.972 258 S CB -0.071 63.086 63.200 -0.073 0.000 0.774 258 S HN 0.508 nan 8.310 nan 0.000 0.501 259 D N 1.011 121.396 120.400 -0.025 0.000 2.234 259 D HA 0.063 4.703 4.640 -0.000 0.000 0.205 259 D C 0.394 176.696 176.300 0.003 0.000 0.962 259 D CA 0.798 54.795 54.000 -0.006 0.000 0.855 259 D CB -0.120 40.679 40.800 -0.003 0.000 0.951 259 D HN 0.245 nan 8.370 nan 0.000 0.500 260 N N 0.234 118.934 118.700 -0.000 0.000 2.711 260 N HA 0.158 4.898 4.740 -0.000 0.000 0.263 260 N C -2.740 172.779 175.510 0.016 0.000 1.667 260 N CA -1.057 52.003 53.050 0.016 0.000 0.785 260 N CB 1.707 40.203 38.487 0.014 0.000 1.231 260 N HN -0.098 nan 8.380 nan 0.000 0.503 261 P HA 0.070 nan 4.420 nan 0.000 0.266 261 P C -0.472 176.888 177.300 0.101 0.000 1.195 261 P CA -0.009 63.075 63.100 -0.027 0.000 0.768 261 P CB 1.149 32.781 31.700 -0.114 0.000 0.838 262 I N 4.756 125.386 120.570 0.101 0.000 2.331 262 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 262 I C -2.165 174.167 176.117 0.358 0.000 0.998 262 I CA -3.103 58.322 61.300 0.208 0.000 1.267 262 I CB 0.627 38.763 38.000 0.227 0.000 1.386 262 I HN 0.103 nan 8.210 nan 0.000 0.476 263 P HA 0.156 nan 4.420 nan 0.000 0.271 263 P C -0.725 176.744 177.300 0.283 0.000 1.233 263 P CA 0.052 63.328 63.100 0.293 0.000 0.764 263 P CB 0.637 32.402 31.700 0.108 0.000 0.825 264 V N 4.503 124.586 119.914 0.283 0.000 2.482 264 V HA 0.513 4.633 4.120 -0.000 0.000 0.295 264 V C -0.327 175.832 176.094 0.107 0.000 1.026 264 V CA -0.199 62.222 62.300 0.201 0.000 0.856 264 V CB 1.951 33.879 31.823 0.174 0.000 1.001 264 V HN 0.462 nan 8.190 nan 0.000 0.424 265 D N 1.858 122.301 120.400 0.071 0.000 2.615 265 D HA 0.847 5.487 4.640 -0.000 0.000 0.267 265 D C -0.019 176.306 176.300 0.042 0.000 1.236 265 D CA 0.722 54.730 54.000 0.014 0.000 0.839 265 D CB 2.750 43.506 40.800 -0.073 0.000 1.380 265 D HN 0.848 nan 8.370 nan 0.000 0.433 266 G N -0.446 108.365 108.800 0.018 0.000 2.367 266 G HA2 0.336 4.295 3.960 -0.000 0.000 0.272 266 G HA3 0.336 4.295 3.960 -0.000 0.000 0.272 266 G C -1.943 172.955 174.900 -0.003 0.000 1.271 266 G CA -0.691 44.426 45.100 0.029 0.000 0.893 266 G HN 0.440 nan 8.290 nan 0.000 0.485 267 L N -0.138 121.083 121.223 -0.002 0.000 2.362 267 L HA 0.579 4.919 4.340 -0.000 0.000 0.275 267 L C -0.496 176.352 176.870 -0.038 0.000 0.998 267 L CA -0.823 53.993 54.840 -0.039 0.000 0.820 267 L CB 2.196 44.229 42.059 -0.043 0.000 1.270 267 L HN 0.597 nan 8.230 nan 0.000 0.415 268 C N 3.282 122.552 119.300 -0.049 0.000 2.273 268 C HA 0.664 5.124 4.460 -0.000 0.000 0.328 268 C C 0.264 175.233 174.990 -0.036 0.000 1.275 268 C CA -0.719 58.281 59.018 -0.030 0.000 1.704 268 C CB 0.808 28.543 27.740 -0.007 0.000 2.326 268 C HN 0.463 nan 8.230 nan 0.000 0.517 269 V N 4.024 123.902 119.914 -0.060 0.000 2.604 269 V HA 0.532 4.652 4.120 -0.000 0.000 0.305 269 V C -0.036 176.039 176.094 -0.032 0.000 1.043 269 V CA -0.739 61.524 62.300 -0.062 0.000 0.888 269 V CB 1.797 33.524 31.823 -0.160 0.000 0.995 269 V HN 0.826 nan 8.190 nan 0.000 0.429 270 R N 4.322 124.821 120.500 -0.002 0.000 2.297 270 R HA 0.754 5.094 4.340 -0.000 0.000 0.308 270 R C -0.536 175.734 176.300 -0.051 0.000 1.029 270 R CA -0.235 55.862 56.100 -0.005 0.000 0.929 270 R CB 0.858 31.158 30.300 0.000 0.000 1.046 270 R HN 0.830 nan 8.270 nan 0.000 0.461 271 I N -0.241 120.315 120.570 -0.023 0.000 3.206 271 I HA 0.624 4.794 4.170 -0.000 0.000 0.313 271 I C 0.476 176.578 176.117 -0.027 0.000 1.103 271 I CA -1.427 59.866 61.300 -0.012 0.000 0.985 271 I CB 2.160 40.207 38.000 0.078 0.000 1.240 271 I HN 0.638 nan 8.210 nan 0.000 0.464 272 G N 1.613 110.408 108.800 -0.008 0.000 3.392 272 G HA2 0.529 4.489 3.960 -0.000 0.000 0.247 272 G HA3 0.529 4.489 3.960 -0.000 0.000 0.247 272 G C 0.058 174.981 174.900 0.039 0.000 1.161 272 G CA 0.124 45.224 45.100 -0.001 0.000 1.739 272 G HN 0.871 nan 8.290 nan 0.000 0.619 273 A N 0.328 123.182 122.820 0.055 0.000 2.320 273 A HA 0.719 5.039 4.320 -0.000 0.000 0.334 273 A C 0.956 178.585 177.584 0.075 0.000 1.147 273 A CA -0.643 51.437 52.037 0.071 0.000 0.820 273 A CB 1.160 20.212 19.000 0.087 0.000 1.218 273 A HN 0.147 nan 8.150 nan 0.000 0.482 274 L N 0.589 121.855 121.223 0.072 0.000 2.022 274 L HA 0.037 4.377 4.340 -0.000 0.000 0.204 274 L C 2.015 178.931 176.870 0.077 0.000 1.076 274 L CA 2.221 57.106 54.840 0.074 0.000 0.749 274 L CB -0.819 41.277 42.059 0.062 0.000 0.903 274 L HN 0.997 nan 8.230 nan 0.000 0.439 275 R N -2.377 118.165 120.500 0.070 0.000 2.582 275 R HA 0.299 4.639 4.340 -0.000 0.000 0.453 275 R C -0.587 175.754 176.300 0.068 0.000 0.969 275 R CA -0.237 55.903 56.100 0.068 0.000 1.113 275 R CB -0.636 29.698 30.300 0.056 0.000 1.507 275 R HN 0.056 nan 8.270 nan 0.000 0.587 276 C N 1.420 120.764 119.300 0.072 0.000 2.369 276 C HA 0.508 4.968 4.460 -0.000 0.000 0.322 276 C C -0.818 174.216 174.990 0.072 0.000 1.258 276 C CA -0.781 58.280 59.018 0.070 0.000 1.487 276 C CB 1.119 28.900 27.740 0.068 0.000 2.165 276 C HN 0.440 nan 8.230 nan 0.000 0.483 277 N N 1.629 120.367 118.700 0.064 0.000 2.438 277 N HA 0.545 5.285 4.740 -0.000 0.000 0.282 277 N C -0.503 175.009 175.510 0.004 0.000 1.037 277 N CA 0.132 53.218 53.050 0.059 0.000 0.942 277 N CB 1.388 39.913 38.487 0.063 0.000 1.136 277 N HN 0.645 nan 8.380 nan 0.000 0.481 278 S N 1.244 116.937 115.700 -0.012 0.000 2.607 278 S HA 0.592 5.062 4.470 -0.000 0.000 0.303 278 S C -0.645 173.780 174.600 -0.291 0.000 1.086 278 S CA -0.820 57.233 58.200 -0.244 0.000 0.995 278 S CB 1.793 64.861 63.200 -0.221 0.000 1.084 278 S HN 0.414 nan 8.310 nan 0.000 0.507 279 Q N 0.322 119.665 119.800 -0.761 0.000 2.345 279 Q HA 0.677 5.017 4.340 -0.000 0.000 0.275 279 Q C -1.446 173.921 176.000 -1.054 0.000 1.063 279 Q CA -0.815 54.578 55.803 -0.682 0.000 0.819 279 Q CB 2.329 30.643 28.738 -0.706 0.000 1.356 279 Q HN 0.747 nan 8.270 nan 0.000 0.418 280 A N 2.481 125.043 122.820 -0.430 0.000 2.304 280 A HA 0.826 5.146 4.320 -0.000 0.000 0.323 280 A C -1.266 176.207 177.584 -0.185 0.000 1.195 280 A CA -0.338 51.632 52.037 -0.113 0.000 0.826 280 A CB 0.346 19.553 19.000 0.345 0.000 1.184 280 A HN 0.621 nan 8.150 nan 0.000 0.496 281 F N 0.648 120.695 119.950 0.160 0.000 2.532 281 F HA 0.522 5.049 4.527 -0.000 0.000 0.321 281 F C 0.527 176.416 175.800 0.149 0.000 1.089 281 F CA -0.608 57.476 58.000 0.139 0.000 0.926 281 F CB 2.955 42.011 39.000 0.094 0.000 1.168 281 F HN 0.397 nan 8.300 nan 0.000 0.459 282 T N 4.293 119.086 114.554 0.399 0.000 2.912 282 T HA 0.480 4.830 4.350 -0.000 0.000 0.326 282 T C -0.371 174.461 174.700 0.221 0.000 1.080 282 T CA -0.354 61.931 62.100 0.309 0.000 1.000 282 T CB 0.119 69.213 68.868 0.377 0.000 1.008 282 T HN 0.290 nan 8.240 nan 0.000 0.473 283 I N 3.166 123.760 120.570 0.041 0.000 2.312 283 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 283 I C 0.270 176.099 176.117 -0.480 0.000 1.008 283 I CA -1.013 60.169 61.300 -0.196 0.000 1.226 283 I CB 1.114 39.005 38.000 -0.182 0.000 1.371 283 I HN 0.195 nan 8.210 nan 0.000 0.468 284 K N 7.975 127.793 120.400 -0.970 0.000 2.273 284 K HA 0.437 4.757 4.320 -0.000 0.000 0.287 284 K C -0.924 175.165 176.600 -0.852 0.000 1.089 284 K CA -0.042 55.455 56.287 -1.317 0.000 0.909 284 K CB 0.204 31.245 32.500 -2.432 0.000 1.123 284 K HN 0.530 nan 8.250 nan 0.000 0.473 285 L N 4.338 125.186 121.223 -0.626 0.000 2.421 285 L HA 0.307 4.647 4.340 -0.000 0.000 0.263 285 L C 1.276 177.924 176.870 -0.370 0.000 1.122 285 L CA -0.480 54.103 54.840 -0.429 0.000 0.804 285 L CB 0.938 42.811 42.059 -0.310 0.000 1.150 285 L HN 0.662 nan 8.230 nan 0.000 0.457 286 K N 0.654 120.891 120.400 -0.273 0.000 2.366 286 K HA -0.009 4.311 4.320 -0.000 0.000 0.198 286 K C -0.186 176.319 176.600 -0.158 0.000 1.044 286 K CA 0.745 56.912 56.287 -0.199 0.000 0.973 286 K CB 0.151 32.558 32.500 -0.155 0.000 0.767 286 K HN 0.497 nan 8.250 nan 0.000 0.475 287 K N 0.015 120.320 120.400 -0.159 0.000 2.555 287 K HA 0.222 4.542 4.320 -0.000 0.000 0.279 287 K C -1.856 174.676 176.600 -0.113 0.000 0.986 287 K CA -1.031 55.186 56.287 -0.117 0.000 0.880 287 K CB 1.505 33.951 32.500 -0.090 0.000 1.474 287 K HN -0.286 nan 8.250 nan 0.000 0.433 288 D N 1.780 122.131 120.400 -0.080 0.000 2.313 288 D HA 0.379 5.019 4.640 -0.000 0.000 0.239 288 D C -0.980 175.289 176.300 -0.051 0.000 1.142 288 D CA -0.247 53.715 54.000 -0.063 0.000 0.847 288 D CB 0.567 41.343 40.800 -0.041 0.000 1.082 288 D HN 0.535 nan 8.370 nan 0.000 0.480 289 L N 4.019 125.211 121.223 -0.052 0.000 2.350 289 L HA 0.550 4.890 4.340 -0.000 0.000 0.260 289 L C -2.174 174.678 176.870 -0.031 0.000 1.015 289 L CA -2.480 52.335 54.840 -0.042 0.000 0.821 289 L CB 2.212 44.241 42.059 -0.049 0.000 1.370 289 L HN 0.289 nan 8.230 nan 0.000 0.416 290 P HA -0.014 nan 4.420 nan 0.000 0.265 290 P C 0.452 177.743 177.300 -0.016 0.000 1.193 290 P CA -0.245 62.845 63.100 -0.016 0.000 0.765 290 P CB 0.646 32.338 31.700 -0.013 0.000 0.823 291 L N 4.134 125.351 121.223 -0.010 0.000 2.127 291 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 291 L C 2.045 178.913 176.870 -0.005 0.000 1.089 291 L CA 1.839 56.676 54.840 -0.006 0.000 0.757 291 L CB -0.933 41.127 42.059 0.002 0.000 0.899 291 L HN 0.443 nan 8.230 nan 0.000 0.434 292 E N -0.668 119.530 120.200 -0.004 0.000 2.150 292 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 292 E C 1.869 178.466 176.600 -0.006 0.000 0.985 292 E CA 1.448 57.846 56.400 -0.003 0.000 0.814 292 E CB -0.554 29.144 29.700 -0.003 0.000 0.752 292 E HN 0.765 nan 8.360 nan 0.000 0.466 293 E N 0.628 120.822 120.200 -0.011 0.000 2.046 293 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 293 E C 2.205 178.795 176.600 -0.016 0.000 0.982 293 E CA 0.673 57.065 56.400 -0.014 0.000 0.800 293 E CB 0.089 29.777 29.700 -0.019 0.000 0.756 293 E HN 0.135 nan 8.360 nan 0.000 0.449 294 I N 1.904 122.462 120.570 -0.021 0.000 2.151 294 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 294 I C 2.150 178.260 176.117 -0.012 0.000 1.080 294 I CA 1.642 62.927 61.300 -0.026 0.000 1.339 294 I CB -1.284 36.699 38.000 -0.029 0.000 1.039 294 I HN 0.250 nan 8.210 nan 0.000 0.409 295 E N 0.561 120.759 120.200 -0.003 0.000 2.085 295 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 295 E C 2.066 178.670 176.600 0.008 0.000 0.994 295 E CA 1.581 57.985 56.400 0.007 0.000 0.801 295 E CB -0.223 29.483 29.700 0.010 0.000 0.743 295 E HN 0.693 nan 8.360 nan 0.000 0.453 296 Q N 1.137 120.938 119.800 0.002 0.000 2.079 296 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 296 Q C 2.021 178.026 176.000 0.007 0.000 0.974 296 Q CA 1.462 57.267 55.803 0.003 0.000 0.840 296 Q CB -0.558 28.179 28.738 -0.003 0.000 0.898 296 Q HN 0.279 nan 8.270 nan 0.000 0.430 297 I N 0.365 120.937 120.570 0.003 0.000 2.208 297 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 297 I C 2.276 178.412 176.117 0.031 0.000 1.097 297 I CA 1.274 62.580 61.300 0.010 0.000 1.363 297 I CB -0.245 37.750 38.000 -0.009 0.000 1.051 297 I HN 0.266 nan 8.210 nan 0.000 0.413 298 I N 0.552 121.135 120.570 0.021 0.000 2.163 298 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 298 I C 2.755 178.905 176.117 0.054 0.000 1.081 298 I CA 1.305 62.623 61.300 0.031 0.000 1.353 298 I CB -0.436 37.576 38.000 0.020 0.000 1.054 298 I HN 0.150 nan 8.210 nan 0.000 0.407 299 A N -0.343 122.499 122.820 0.037 0.000 2.019 299 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 299 A C 2.304 179.904 177.584 0.027 0.000 1.164 299 A CA 1.837 53.893 52.037 0.031 0.000 0.644 299 A CB -0.467 18.543 19.000 0.016 0.000 0.805 299 A HN 0.387 nan 8.150 nan 0.000 0.449 300 S N -1.451 114.268 115.700 0.031 0.000 2.575 300 S HA 0.002 4.472 4.470 -0.000 0.000 0.215 300 S C 1.618 176.229 174.600 0.018 0.000 0.966 300 S CA 0.135 58.340 58.200 0.009 0.000 0.911 300 S CB -0.410 62.789 63.200 -0.001 0.000 0.780 300 S HN 0.775 nan 8.310 nan 0.000 0.514 301 H N 3.009 122.070 119.070 -0.016 0.000 2.353 301 H HA -0.026 4.530 4.556 -0.000 0.000 0.300 301 H C 0.402 175.729 175.328 -0.003 0.000 1.090 301 H CA 1.824 57.869 56.048 -0.006 0.000 1.327 301 H CB 0.192 29.956 29.762 0.003 0.000 1.383 301 H HN 0.603 nan 8.280 nan 0.000 0.508 302 N N -1.349 117.355 118.700 0.007 0.000 2.927 302 N HA -0.014 4.726 4.740 -0.000 0.000 0.248 302 N C -0.014 175.415 175.510 -0.134 0.000 1.443 302 N CA -0.323 52.704 53.050 -0.039 0.000 0.870 302 N CB 0.560 39.187 38.487 0.232 0.000 1.444 302 N HN 0.150 nan 8.380 nan 0.000 0.519 303 E N -0.976 118.947 120.200 -0.463 0.000 2.489 303 E HA 0.010 4.360 4.350 -0.000 0.000 0.193 303 E C -0.182 176.071 176.600 -0.577 0.000 1.057 303 E CA 0.020 56.060 56.400 -0.598 0.000 0.866 303 E CB -0.086 29.115 29.700 -0.832 0.000 0.916 303 E HN 0.647 nan 8.360 nan 0.000 0.500 304 W N 1.248 122.568 121.300 0.034 0.000 2.588 304 W HA 0.240 4.900 4.660 -0.000 0.000 0.277 304 W C 1.153 177.691 176.519 0.032 0.000 1.221 304 W CA -0.425 56.962 57.345 0.071 0.000 1.355 304 W CB -0.028 29.486 29.460 0.091 0.000 1.083 304 W HN -0.090 nan 8.180 nan 0.000 0.581 305 V N 2.941 122.957 119.914 0.170 0.000 2.872 305 V HA 0.046 4.166 4.120 -0.000 0.000 0.307 305 V C 0.044 176.183 176.094 0.076 0.000 1.072 305 V CA 0.541 62.905 62.300 0.107 0.000 1.148 305 V CB 0.981 32.853 31.823 0.081 0.000 0.954 305 V HN 0.041 nan 8.190 nan 0.000 0.490 306 K N 5.478 125.923 120.400 0.074 0.000 2.668 306 K HA 0.465 4.785 4.320 -0.000 0.000 0.246 306 K C -1.429 175.204 176.600 0.055 0.000 0.976 306 K CA -0.695 55.627 56.287 0.057 0.000 0.902 306 K CB 1.795 34.334 32.500 0.065 0.000 1.172 306 K HN 0.572 nan 8.250 nan 0.000 0.452 307 V N 5.609 125.550 119.914 0.044 0.000 2.529 307 V HA 0.103 4.223 4.120 -0.000 0.000 0.292 307 V C 0.379 176.499 176.094 0.043 0.000 1.028 307 V CA -0.190 62.137 62.300 0.045 0.000 1.074 307 V CB 0.521 32.365 31.823 0.035 0.000 0.958 307 V HN 0.598 nan 8.190 nan 0.000 0.481 308 I N 7.962 128.562 120.570 0.050 0.000 2.312 308 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 308 I C -1.801 174.338 176.117 0.037 0.000 1.008 308 I CA -2.843 58.484 61.300 0.045 0.000 1.226 308 I CB 1.174 39.207 38.000 0.055 0.000 1.371 308 I HN 0.433 nan 8.210 nan 0.000 0.468 309 P HA -0.030 nan 4.420 nan 0.000 0.266 309 P C -0.005 177.307 177.300 0.019 0.000 1.193 309 P CA -0.166 62.947 63.100 0.021 0.000 0.770 309 P CB 0.718 32.428 31.700 0.015 0.000 0.836 310 N N 1.427 120.137 118.700 0.016 0.000 3.127 310 N HA 0.000 4.740 4.740 -0.000 0.000 0.317 310 N C -0.712 174.800 175.510 0.003 0.000 1.242 310 N CA 0.121 53.178 53.050 0.011 0.000 1.203 310 N CB -0.904 37.590 38.487 0.013 0.000 1.462 310 N HN 0.389 nan 8.380 nan 0.000 0.546 311 D N -0.757 119.644 120.400 0.001 0.000 2.457 311 D HA 0.217 4.857 4.640 -0.000 0.000 0.240 311 D C 0.923 177.218 176.300 -0.008 0.000 1.041 311 D CA -0.748 53.251 54.000 -0.002 0.000 0.861 311 D CB 1.400 42.201 40.800 0.002 0.000 1.394 311 D HN 0.038 nan 8.370 nan 0.000 0.473 312 K N 1.951 122.344 120.400 -0.012 0.000 1.985 312 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 312 K C 1.539 178.131 176.600 -0.014 0.000 1.047 312 K CA 1.289 57.565 56.287 -0.018 0.000 0.932 312 K CB 0.009 32.498 32.500 -0.018 0.000 0.716 312 K HN 0.618 nan 8.250 nan 0.000 0.439 313 E N 0.453 120.649 120.200 -0.008 0.000 2.085 313 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 313 E C 2.038 178.638 176.600 -0.000 0.000 0.994 313 E CA 1.626 58.024 56.400 -0.004 0.000 0.801 313 E CB -0.088 29.611 29.700 -0.001 0.000 0.743 313 E HN 0.399 nan 8.360 nan 0.000 0.453 314 I N 0.362 120.933 120.570 0.002 0.000 2.252 314 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 314 I C 2.484 178.607 176.117 0.010 0.000 1.102 314 I CA 1.187 62.492 61.300 0.008 0.000 1.385 314 I CB -0.374 37.633 38.000 0.011 0.000 1.064 314 I HN 0.128 nan 8.210 nan 0.000 0.414 315 T N 1.265 115.820 114.554 0.002 0.000 2.708 315 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 315 T C 1.840 176.537 174.700 -0.006 0.000 1.037 315 T CA 1.300 63.399 62.100 -0.001 0.000 1.146 315 T CB -0.271 68.583 68.868 -0.024 0.000 0.865 315 T HN 0.086 nan 8.240 nan 0.000 0.435 316 L N 0.718 121.932 121.223 -0.014 0.000 2.265 316 L HA 0.041 4.381 4.340 -0.000 0.000 0.215 316 L C 2.419 179.290 176.870 0.003 0.000 1.117 316 L CA 1.470 56.302 54.840 -0.013 0.000 0.782 316 L CB -0.510 41.540 42.059 -0.015 0.000 0.914 316 L HN 0.143 nan 8.230 nan 0.000 0.441 317 R N -1.197 119.308 120.500 0.009 0.000 2.156 317 R HA -0.001 4.339 4.340 -0.000 0.000 0.207 317 R C 1.558 177.874 176.300 0.028 0.000 1.040 317 R CA 0.615 56.725 56.100 0.017 0.000 1.013 317 R CB 0.344 30.653 30.300 0.016 0.000 0.931 317 R HN 0.251 nan 8.270 nan 0.000 0.465 318 E N -0.008 120.210 120.200 0.032 0.000 2.330 318 E HA -0.001 4.349 4.350 -0.000 0.000 0.200 318 E C 0.046 176.681 176.600 0.060 0.000 0.922 318 E CA 0.104 56.531 56.400 0.045 0.000 0.935 318 E CB 0.380 30.106 29.700 0.043 0.000 0.917 318 E HN 0.094 nan 8.360 nan 0.000 0.491 319 L N 2.577 123.837 121.223 0.062 0.000 2.783 319 L HA 0.216 4.556 4.340 -0.000 0.000 0.235 319 L C -0.451 176.484 176.870 0.108 0.000 1.260 319 L CA 0.173 55.073 54.840 0.100 0.000 1.184 319 L CB -0.215 41.916 42.059 0.120 0.000 1.472 319 L HN -0.009 nan 8.230 nan 0.000 0.426 320 T N -2.300 112.307 114.554 0.089 0.000 2.853 320 T HA 0.488 4.838 4.350 -0.000 0.000 0.311 320 T C -2.484 172.262 174.700 0.075 0.000 1.307 320 T CA -1.428 60.721 62.100 0.081 0.000 1.019 320 T CB 1.767 70.662 68.868 0.045 0.000 1.264 320 T HN -0.144 nan 8.240 nan 0.000 0.497 321 P HA 0.032 nan 4.420 nan 0.000 0.217 321 P C 1.750 179.086 177.300 0.059 0.000 1.150 321 P CA 1.613 64.754 63.100 0.068 0.000 0.832 321 P CB -0.242 31.500 31.700 0.071 0.000 0.787 322 A N -0.360 122.492 122.820 0.052 0.000 1.986 322 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 322 A C 2.240 179.852 177.584 0.046 0.000 1.171 322 A CA 2.267 54.331 52.037 0.045 0.000 0.640 322 A CB -0.965 18.057 19.000 0.037 0.000 0.811 322 A HN 0.105 nan 8.150 nan 0.000 0.451 323 K N -0.133 120.296 120.400 0.050 0.000 2.099 323 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 323 K C 1.760 178.396 176.600 0.060 0.000 1.047 323 K CA 1.610 57.928 56.287 0.051 0.000 0.963 323 K CB -0.563 31.968 32.500 0.052 0.000 0.759 323 K HN 0.405 nan 8.250 nan 0.000 0.451 324 V N -1.053 118.902 119.914 0.068 0.000 2.667 324 V HA 0.021 4.141 4.120 -0.000 0.000 0.252 324 V C 0.515 176.654 176.094 0.076 0.000 1.065 324 V CA 0.853 63.201 62.300 0.080 0.000 1.083 324 V CB -1.363 30.513 31.823 0.087 0.000 0.692 324 V HN 0.148 nan 8.190 nan 0.000 0.468 325 T N 2.477 117.069 114.554 0.064 0.000 2.800 325 T HA 0.348 4.698 4.350 -0.000 0.000 0.283 325 T C 1.324 176.055 174.700 0.052 0.000 0.999 325 T CA 1.446 63.580 62.100 0.057 0.000 1.176 325 T CB -0.037 68.862 68.868 0.051 0.000 0.973 325 T HN 1.413 nan 8.240 nan 0.000 0.519 326 G N 2.904 111.731 108.800 0.046 0.000 2.179 326 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 326 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 326 G C 0.352 175.275 174.900 0.039 0.000 0.977 326 G CA 0.424 45.546 45.100 0.035 0.000 0.641 326 G HN 1.202 nan 8.290 nan 0.000 0.533 327 T N -2.227 112.363 114.554 0.060 0.000 2.950 327 T HA 0.728 5.078 4.350 -0.000 0.000 0.288 327 T C 1.107 175.873 174.700 0.110 0.000 1.035 327 T CA -0.583 61.568 62.100 0.084 0.000 1.028 327 T CB 1.907 70.837 68.868 0.104 0.000 1.109 327 T HN 0.284 nan 8.240 nan 0.000 0.514 328 L N 1.143 122.462 121.223 0.161 0.000 2.611 328 L HA 0.256 4.596 4.340 -0.000 0.000 0.229 328 L C 1.424 178.606 176.870 0.520 0.000 1.137 328 L CA -0.182 54.812 54.840 0.257 0.000 0.901 328 L CB 0.109 42.310 42.059 0.238 0.000 1.098 328 L HN 0.720 nan 8.230 nan 0.000 0.456 329 S N 0.083 115.994 115.700 0.352 0.000 2.548 329 S HA 0.287 4.757 4.470 -0.000 0.000 0.277 329 S C -0.031 174.727 174.600 0.264 0.000 1.315 329 S CA -0.392 57.994 58.200 0.310 0.000 1.050 329 S CB 1.045 64.362 63.200 0.196 0.000 0.918 329 S HN -0.019 nan 8.310 nan 0.000 0.497 330 V N 8.148 128.197 119.914 0.226 0.000 2.266 330 V HA 0.358 4.478 4.120 -0.000 0.000 0.266 330 V C -2.140 174.018 176.094 0.107 0.000 1.036 330 V CA -1.578 60.811 62.300 0.148 0.000 0.828 330 V CB 0.771 32.651 31.823 0.095 0.000 1.081 330 V HN 0.739 nan 8.190 nan 0.000 0.449 331 P HA 0.271 nan 4.420 nan 0.000 0.275 331 P C -0.701 176.643 177.300 0.074 0.000 1.227 331 P CA 0.101 63.251 63.100 0.084 0.000 0.781 331 P CB 2.601 34.352 31.700 0.085 0.000 0.906 332 V N 2.385 122.347 119.914 0.080 0.000 2.686 332 V HA 0.840 4.960 4.120 -0.000 0.000 0.306 332 V C -0.273 175.881 176.094 0.100 0.000 1.065 332 V CA -0.088 62.266 62.300 0.090 0.000 0.894 332 V CB 1.679 33.561 31.823 0.099 0.000 1.004 332 V HN 0.872 nan 8.190 nan 0.000 0.424 333 G N 4.158 113.035 108.800 0.129 0.000 2.846 333 G HA2 0.567 4.527 3.960 -0.000 0.000 0.299 333 G HA3 0.567 4.527 3.960 -0.000 0.000 0.299 333 G C -0.445 174.527 174.900 0.120 0.000 1.242 333 G CA -0.539 44.627 45.100 0.109 0.000 0.800 333 G HN 0.860 nan 8.290 nan 0.000 0.538 334 R N -1.346 119.201 120.500 0.078 0.000 3.627 334 R HA -0.138 4.202 4.340 -0.000 0.000 0.281 334 R C -0.044 176.299 176.300 0.073 0.000 1.140 334 R CA 0.290 56.425 56.100 0.058 0.000 0.761 334 R CB -2.570 27.763 30.300 0.054 0.000 1.181 334 R HN 0.431 nan 8.270 nan 0.000 0.472 335 L N 1.652 122.916 121.223 0.068 0.000 2.361 335 L HA 0.283 4.623 4.340 -0.000 0.000 0.278 335 L C 1.172 178.069 176.870 0.045 0.000 1.113 335 L CA 0.269 55.147 54.840 0.063 0.000 0.849 335 L CB 0.488 42.580 42.059 0.055 0.000 1.155 335 L HN 0.274 nan 8.230 nan 0.000 0.452 336 R N 1.993 122.521 120.500 0.047 0.000 2.741 336 R HA 0.485 4.825 4.340 -0.000 0.000 0.276 336 R C -1.600 174.725 176.300 0.042 0.000 1.028 336 R CA -1.217 54.905 56.100 0.036 0.000 0.865 336 R CB 0.968 31.287 30.300 0.032 0.000 1.268 336 R HN 0.052 nan 8.270 nan 0.000 0.475 337 K N 1.360 121.781 120.400 0.036 0.000 2.185 337 K HA 0.376 4.696 4.320 -0.000 0.000 0.271 337 K C -0.088 176.547 176.600 0.057 0.000 1.013 337 K CA -0.437 55.879 56.287 0.048 0.000 0.943 337 K CB 0.697 33.220 32.500 0.038 0.000 0.998 337 K HN 0.471 nan 8.250 nan 0.000 0.468 338 L N 0.880 122.153 121.223 0.084 0.000 2.416 338 L HA 0.252 4.592 4.340 -0.000 0.000 0.262 338 L C 1.573 178.452 176.870 0.015 0.000 1.093 338 L CA -0.367 54.506 54.840 0.056 0.000 0.801 338 L CB 0.983 43.087 42.059 0.076 0.000 1.191 338 L HN 0.727 nan 8.230 nan 0.000 0.459 339 A N 0.947 123.755 122.820 -0.020 0.000 2.070 339 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 339 A C 1.964 179.495 177.584 -0.089 0.000 1.159 339 A CA 1.498 53.512 52.037 -0.039 0.000 0.656 339 A CB -0.485 18.494 19.000 -0.035 0.000 0.800 339 A HN 0.790 nan 8.150 nan 0.000 0.453 340 M N -1.071 118.402 119.600 -0.211 0.000 2.279 340 M HA 0.152 4.632 4.480 -0.000 0.000 0.264 340 M C 1.091 177.271 176.300 -0.201 0.000 1.062 340 M CA 1.260 56.319 55.300 -0.401 0.000 1.099 340 M CB -0.469 31.474 32.600 -1.095 0.000 1.394 340 M HN 0.530 nan 8.290 nan 0.000 0.426 341 G N -2.005 106.803 108.800 0.015 0.000 2.339 341 G HA2 0.217 4.177 3.960 -0.000 0.000 0.302 341 G HA3 0.217 4.177 3.960 -0.000 0.000 0.302 341 G C -2.689 172.332 174.900 0.203 0.000 1.425 341 G CA -0.793 44.412 45.100 0.174 0.000 0.899 341 G HN -0.131 nan 8.290 nan 0.000 0.619 342 P HA -0.010 nan 4.420 nan 0.000 0.226 342 P C 0.782 178.091 177.300 0.014 0.000 1.153 342 P CA 1.122 64.254 63.100 0.053 0.000 0.777 342 P CB 0.342 32.055 31.700 0.022 0.000 0.794 343 E N -1.438 118.757 120.200 -0.008 0.000 2.478 343 E HA -0.010 4.340 4.350 -0.000 0.000 0.194 343 E C -0.198 176.198 176.600 -0.339 0.000 1.045 343 E CA 0.017 56.300 56.400 -0.194 0.000 0.868 343 E CB -0.139 29.388 29.700 -0.288 0.000 0.885 343 E HN 0.411 nan 8.360 nan 0.000 0.505 344 Y N 1.092 121.323 120.300 -0.116 0.000 2.404 344 Y HA 0.255 4.805 4.550 -0.000 0.000 0.344 344 Y C -0.148 175.705 175.900 -0.079 0.000 0.970 344 Y CA -0.881 57.145 58.100 -0.125 0.000 1.180 344 Y CB 0.766 39.189 38.460 -0.063 0.000 1.138 344 Y HN -0.026 nan 8.280 nan 0.000 0.510 345 L N 3.833 125.057 121.223 0.001 0.000 2.307 345 L HA 0.871 5.211 4.340 -0.000 0.000 0.284 345 L C -0.451 176.468 176.870 0.081 0.000 1.023 345 L CA -0.602 54.250 54.840 0.021 0.000 0.810 345 L CB 1.069 43.103 42.059 -0.042 0.000 1.231 345 L HN 0.609 nan 8.230 nan 0.000 0.423 346 A N 4.267 127.148 122.820 0.102 0.000 2.312 346 A HA 0.968 5.288 4.320 -0.000 0.000 0.326 346 A C -0.619 177.058 177.584 0.155 0.000 1.172 346 A CA 0.123 52.245 52.037 0.141 0.000 0.821 346 A CB 0.969 20.038 19.000 0.116 0.000 1.166 346 A HN 1.362 nan 8.150 nan 0.000 0.493 347 A N 0.927 123.877 122.820 0.217 0.000 2.594 347 A HA 0.674 4.994 4.320 -0.000 0.000 0.296 347 A C -1.618 176.090 177.584 0.207 0.000 1.061 347 A CA -0.343 51.833 52.037 0.233 0.000 0.689 347 A CB 0.836 20.011 19.000 0.291 0.000 1.280 347 A HN 1.519 nan 8.150 nan 0.000 0.406 348 F N 1.038 120.982 119.950 -0.011 0.000 2.547 348 F HA 0.757 5.284 4.527 -0.000 0.000 0.316 348 F C 0.001 175.744 175.800 -0.095 0.000 1.121 348 F CA 0.106 58.021 58.000 -0.142 0.000 0.911 348 F CB 2.338 41.255 39.000 -0.138 0.000 1.179 348 F HN 0.698 nan 8.300 nan 0.000 0.443 349 T N 4.895 119.025 114.554 -0.708 0.000 2.906 349 T HA 0.794 5.144 4.350 -0.000 0.000 0.295 349 T C -1.861 172.570 174.700 -0.447 0.000 1.061 349 T CA -0.472 61.425 62.100 -0.340 0.000 1.000 349 T CB 1.414 70.230 68.868 -0.087 0.000 1.103 349 T HN 0.409 nan 8.240 nan 0.000 0.486 350 V N 2.118 121.942 119.914 -0.150 0.000 2.789 350 V HA 0.941 5.061 4.120 -0.000 0.000 0.311 350 V C 0.436 176.537 176.094 0.012 0.000 1.073 350 V CA -0.509 61.745 62.300 -0.075 0.000 0.921 350 V CB 1.831 33.669 31.823 0.025 0.000 1.009 350 V HN 1.189 nan 8.190 nan 0.000 0.426 351 G N 1.123 109.944 108.800 0.034 0.000 2.742 351 G HA2 0.433 4.393 3.960 -0.000 0.000 0.296 351 G HA3 0.433 4.393 3.960 -0.000 0.000 0.296 351 G C -1.786 173.171 174.900 0.095 0.000 1.436 351 G CA -0.509 44.645 45.100 0.090 0.000 0.928 351 G HN 0.578 nan 8.290 nan 0.000 0.520 352 D N 0.876 121.346 120.400 0.116 0.000 2.358 352 D HA 0.051 4.691 4.640 -0.000 0.000 0.258 352 D C 1.563 177.916 176.300 0.088 0.000 1.223 352 D CA -0.165 53.889 54.000 0.089 0.000 0.886 352 D CB 1.330 42.174 40.800 0.074 0.000 1.120 352 D HN 0.534 nan 8.370 nan 0.000 0.482 353 Q N 2.990 122.835 119.800 0.074 0.000 2.436 353 Q HA -0.039 4.301 4.340 -0.000 0.000 0.209 353 Q C 1.546 177.577 176.000 0.052 0.000 0.965 353 Q CA 0.775 56.621 55.803 0.072 0.000 0.910 353 Q CB 0.127 28.908 28.738 0.071 0.000 0.980 353 Q HN 0.547 nan 8.270 nan 0.000 0.491 354 L N -0.246 120.996 121.223 0.032 0.000 2.477 354 L HA 0.119 4.459 4.340 -0.000 0.000 0.220 354 L C 1.617 178.465 176.870 -0.037 0.000 1.106 354 L CA 0.141 54.985 54.840 0.006 0.000 0.851 354 L CB 0.041 42.103 42.059 0.007 0.000 0.994 354 L HN 0.249 nan 8.230 nan 0.000 0.462 355 L N -1.760 119.429 121.223 -0.057 0.000 2.292 355 L HA 0.021 4.361 4.340 -0.000 0.000 0.196 355 L C 2.003 178.738 176.870 -0.225 0.000 1.246 355 L CA 0.767 55.492 54.840 -0.192 0.000 0.864 355 L CB -0.637 41.283 42.059 -0.232 0.000 1.044 355 L HN 0.113 nan 8.230 nan 0.000 0.504 356 W N 0.326 121.579 121.300 -0.078 0.000 2.465 356 W HA -0.056 4.604 4.660 -0.000 0.000 0.268 356 W C 2.082 178.564 176.519 -0.062 0.000 1.242 356 W CA 0.715 57.996 57.345 -0.106 0.000 1.248 356 W CB -0.246 29.148 29.460 -0.111 0.000 1.118 356 W HN 0.288 nan 8.180 nan 0.000 0.587 357 G N -1.045 107.854 108.800 0.165 0.000 2.985 357 G HA2 0.310 4.270 3.960 -0.000 0.000 0.209 357 G HA3 0.310 4.270 3.960 -0.000 0.000 0.209 357 G C 0.739 175.678 174.900 0.066 0.000 1.165 357 G CA 0.752 45.919 45.100 0.111 0.000 0.776 357 G HN 0.250 nan 8.290 nan 0.000 0.541 358 A N -0.412 122.428 122.820 0.032 0.000 1.634 358 A HA 0.673 4.993 4.320 -0.000 0.000 0.133 358 A C 2.077 179.644 177.584 -0.028 0.000 1.478 358 A CA 1.164 53.207 52.037 0.011 0.000 2.214 358 A CB -1.018 17.988 19.000 0.011 0.000 2.224 358 A HN 0.682 nan 8.150 nan 0.000 1.292 359 A N -0.242 122.540 122.820 -0.064 0.000 1.933 359 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 359 A C 1.755 179.239 177.584 -0.167 0.000 1.175 359 A CA 2.501 54.482 52.037 -0.094 0.000 0.628 359 A CB -0.522 18.423 19.000 -0.091 0.000 0.814 359 A HN 0.558 nan 8.150 nan 0.000 0.444 360 E N -0.043 119.985 120.200 -0.286 0.000 2.051 360 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 360 E C -0.644 175.772 176.600 -0.308 0.000 0.991 360 E CA 1.732 57.842 56.400 -0.483 0.000 0.799 360 E CB -0.939 28.099 29.700 -1.103 0.000 0.748 360 E HN 0.433 nan 8.360 nan 0.000 0.449 361 P HA -0.099 nan 4.420 nan 0.000 0.220 361 P C 1.208 178.488 177.300 -0.032 0.000 1.148 361 P CA 0.824 63.928 63.100 0.007 0.000 0.803 361 P CB 0.170 31.923 31.700 0.088 0.000 0.782 362 V N 0.123 120.008 119.914 -0.049 0.000 2.283 362 V HA -0.188 3.932 4.120 -0.000 0.000 0.243 362 V C 2.651 178.699 176.094 -0.078 0.000 1.039 362 V CA 1.580 63.854 62.300 -0.043 0.000 1.016 362 V CB -0.958 30.847 31.823 -0.030 0.000 0.650 362 V HN 0.069 nan 8.190 nan 0.000 0.449 363 R N 0.359 120.795 120.500 -0.107 0.000 2.103 363 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 363 R C 2.441 178.663 176.300 -0.130 0.000 1.142 363 R CA 1.858 57.882 56.100 -0.126 0.000 0.960 363 R CB -0.220 29.981 30.300 -0.166 0.000 0.858 363 R HN 0.446 nan 8.270 nan 0.000 0.439 364 R N -0.123 120.300 120.500 -0.129 0.000 2.073 364 R HA -0.094 4.246 4.340 -0.000 0.000 0.229 364 R C 2.357 178.589 176.300 -0.113 0.000 1.120 364 R CA 1.235 57.273 56.100 -0.103 0.000 0.967 364 R CB -0.403 29.856 30.300 -0.069 0.000 0.862 364 R HN 0.204 nan 8.270 nan 0.000 0.436 365 I N 1.021 121.516 120.570 -0.125 0.000 2.315 365 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 365 I C 1.920 177.901 176.117 -0.227 0.000 1.117 365 I CA 1.000 62.179 61.300 -0.202 0.000 1.404 365 I CB -0.191 37.686 38.000 -0.206 0.000 1.071 365 I HN 0.065 nan 8.210 nan 0.000 0.419 366 L N 0.989 122.112 121.223 -0.167 0.000 1.989 366 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 366 L C 2.481 179.255 176.870 -0.161 0.000 1.071 366 L CA 2.228 56.969 54.840 -0.164 0.000 0.749 366 L CB -1.151 40.833 42.059 -0.125 0.000 0.890 366 L HN 0.297 nan 8.230 nan 0.000 0.431 367 K N -0.898 119.420 120.400 -0.137 0.000 2.113 367 K HA -0.288 4.032 4.320 -0.000 0.000 0.208 367 K C 2.269 178.795 176.600 -0.124 0.000 1.047 367 K CA 2.003 58.221 56.287 -0.116 0.000 0.928 367 K CB -0.217 32.226 32.500 -0.095 0.000 0.716 367 K HN 0.624 nan 8.250 nan 0.000 0.446 368 Q N 0.267 119.975 119.800 -0.154 0.000 2.172 368 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 368 Q C 1.930 177.798 176.000 -0.221 0.000 0.964 368 Q CA 0.899 56.600 55.803 -0.170 0.000 0.855 368 Q CB 0.098 28.722 28.738 -0.190 0.000 0.918 368 Q HN 0.378 nan 8.270 nan 0.000 0.444 369 L N 0.096 121.150 121.223 -0.281 0.000 2.109 369 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 369 L C 1.727 178.460 176.870 -0.228 0.000 1.086 369 L CA 0.512 55.138 54.840 -0.356 0.000 0.760 369 L CB -0.267 41.516 42.059 -0.460 0.000 0.910 369 L HN 0.201 nan 8.230 nan 0.000 0.437 370 V N -2.723 117.096 119.914 -0.159 0.000 5.342 370 V HA 0.741 4.861 4.120 -0.000 0.000 0.274 370 V C 0.415 176.465 176.094 -0.074 0.000 1.432 370 V CA -0.376 61.866 62.300 -0.096 0.000 0.695 370 V CB 0.416 32.197 31.823 -0.070 0.000 1.334 370 V HN 0.005 nan 8.190 nan 0.000 0.400 371 A N 0.000 122.792 122.820 -0.047 0.000 2.254 371 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 371 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 371 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 371 A HN 0.000 nan 8.150 nan 0.000 0.486