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 2wwc_1_A DATA FIRST_RESID 38 DATA SEQUENCE AAAYWDGDYY VKDDGSKAQS EWIFDNYYKA WFYINSDGRY SQNEWHGNYY DATA SEQUENCE LKSGGYMAQN EWIYDSNYKS WFYLKSDGAY AHQEWQLIGN KWYYFKKWGY DATA SEQUENCE MAKSQWQGSY FLNGQGAMIQ NEWLYDPAYS AYFYLKSDGT YANQEWQKVG DATA SEQUENCE GKWYYFKKWG YMARNEWQGN YYLTGSGAMA TDEVIMDGAR YIFAASGELK DATA SEQUENCE EKKDLNVGWV HRDGKRYFFN NREEQVGTEH AKKIIDISEH NGRINDWKKV DATA SEQUENCE IDENEVDGVI VRLGYSGKED KELAHNIKEL NRLGIPYGVY LYTYAENETD DATA SEQUENCE AENDAKQTIE LIKKYNMNLS YPIYYDVQNW EYVNKSKRAP SDTDTWVKII DATA SEQUENCE NKYMDTMKQA GYQNVYVYSY RSLLQTRLKH PDILKHVNWV AAYTNALEWE DATA SEQUENCE NPYYSGEKGW QYTSSEYMKG IQGRVDVSVW Y 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 38 A HA 0.000 nan 4.320 nan 0.000 0.244 38 A C 0.000 177.567 177.584 -0.028 0.000 1.274 38 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 38 A CB 0.000 18.986 19.000 -0.022 0.000 0.831 39 A N 0.285 123.098 122.820 -0.012 0.000 2.039 39 A HA 0.842 5.166 4.320 0.006 0.000 0.205 39 A C 1.174 178.770 177.584 0.020 0.000 2.297 39 A CA 0.982 53.019 52.037 -0.000 0.000 1.472 39 A CB -1.008 17.987 19.000 -0.008 0.000 1.030 39 A HN 1.851 nan 8.150 nan 0.000 0.511 40 A N -0.692 122.092 122.820 -0.060 0.000 2.386 40 A HA 0.574 4.898 4.320 0.006 0.000 0.248 40 A C -0.379 177.056 177.584 -0.248 0.000 1.082 40 A CA 0.608 52.485 52.037 -0.266 0.000 0.789 40 A CB -0.445 18.384 19.000 -0.285 0.000 1.025 40 A HN 1.626 nan 8.150 nan 0.000 0.490 41 Y N -3.083 116.785 120.300 -0.719 0.000 2.604 41 Y HA 0.561 5.115 4.550 0.006 0.000 0.331 41 Y C -1.432 174.098 175.900 -0.618 0.000 1.158 41 Y CA -2.024 55.776 58.100 -0.500 0.000 1.056 41 Y CB 0.285 38.596 38.460 -0.248 0.000 1.330 41 Y HN 0.654 nan 8.280 nan 0.000 0.457 42 W N 2.274 123.536 121.300 -0.063 0.000 2.266 42 W HA 0.398 5.062 4.660 0.007 0.000 0.317 42 W C -0.317 176.257 176.519 0.093 0.000 1.310 42 W CA 0.419 57.759 57.345 -0.009 0.000 1.207 42 W CB 0.905 30.386 29.460 0.035 0.000 1.199 42 W HN 0.553 nan 8.180 nan 0.000 0.544 43 D N 2.522 123.103 120.400 0.301 0.000 2.434 43 D HA 0.346 4.989 4.640 0.006 0.000 0.275 43 D C 0.805 177.312 176.300 0.345 0.000 1.172 43 D CA 0.779 54.955 54.000 0.294 0.000 0.916 43 D CB 0.090 40.996 40.800 0.178 0.000 1.041 43 D HN 0.539 nan 8.370 nan 0.000 0.501 44 G N 3.563 112.541 108.800 0.297 0.000 2.596 44 G HA2 -0.381 3.583 3.960 0.006 0.000 0.304 44 G HA3 -0.381 3.583 3.960 0.006 0.000 0.304 44 G C 0.871 175.954 174.900 0.305 0.000 1.189 44 G CA 0.459 45.710 45.100 0.251 0.000 0.986 44 G HN 0.479 nan 8.290 nan 0.000 0.548 45 D N 0.360 120.848 120.400 0.147 0.000 2.347 45 D HA 0.181 4.825 4.640 0.006 0.000 0.215 45 D C 0.785 177.076 176.300 -0.015 0.000 0.976 45 D CA 0.804 54.770 54.000 -0.058 0.000 0.884 45 D CB -0.010 40.483 40.800 -0.511 0.000 0.915 45 D HN 0.389 nan 8.370 nan 0.000 0.526 46 Y N -0.823 119.640 120.300 0.273 0.000 2.403 46 Y HA 0.360 4.913 4.550 0.007 0.000 0.323 46 Y C -0.345 175.606 175.900 0.084 0.000 1.226 46 Y CA -1.093 57.091 58.100 0.141 0.000 1.235 46 Y CB 0.887 39.350 38.460 0.005 0.000 1.248 46 Y HN -0.213 nan 8.280 nan 0.000 0.489 47 Y N 0.900 121.100 120.300 -0.166 0.000 2.338 47 Y HA 0.609 5.163 4.550 0.006 0.000 0.333 47 Y C -1.359 174.238 175.900 -0.505 0.000 0.968 47 Y CA -1.231 56.491 58.100 -0.629 0.000 1.123 47 Y CB 1.113 38.954 38.460 -1.032 0.000 1.165 47 Y HN 0.372 nan 8.280 nan 0.000 0.452 48 V N 7.370 126.569 119.914 -1.191 0.000 2.383 48 V HA 0.331 4.455 4.120 0.006 0.000 0.275 48 V C -0.021 175.505 176.094 -0.947 0.000 1.036 48 V CA -0.814 60.910 62.300 -0.960 0.000 0.889 48 V CB 0.928 31.989 31.823 -1.270 0.000 0.985 48 V HN 0.738 nan 8.190 nan 0.000 0.459 49 K N 2.464 122.581 120.400 -0.473 0.000 2.155 49 K HA 0.235 4.559 4.320 0.006 0.000 0.237 49 K C 0.689 177.179 176.600 -0.182 0.000 1.040 49 K CA -0.760 55.381 56.287 -0.243 0.000 0.912 49 K CB 0.483 32.949 32.500 -0.056 0.000 1.137 49 K HN 0.520 nan 8.250 nan 0.000 0.498 50 D N 1.676 122.031 120.400 -0.076 0.000 2.133 50 D HA -0.182 4.462 4.640 0.006 0.000 0.195 50 D C 1.138 177.413 176.300 -0.043 0.000 0.997 50 D CA 1.642 55.616 54.000 -0.044 0.000 0.840 50 D CB -0.317 40.478 40.800 -0.007 0.000 0.947 50 D HN 0.575 nan 8.370 nan 0.000 0.452 51 D N -1.087 119.288 120.400 -0.042 0.000 2.363 51 D HA 0.092 4.736 4.640 0.006 0.000 0.226 51 D C 1.560 177.831 176.300 -0.049 0.000 1.020 51 D CA 0.903 54.881 54.000 -0.036 0.000 0.892 51 D CB -0.229 40.555 40.800 -0.026 0.000 0.900 51 D HN 0.273 nan 8.370 nan 0.000 0.531 52 G N -0.101 108.654 108.800 -0.075 0.000 2.199 52 G HA2 -0.286 3.678 3.960 0.006 0.000 0.254 52 G HA3 -0.286 3.678 3.960 0.006 0.000 0.254 52 G C 0.411 175.244 174.900 -0.111 0.000 0.982 52 G CA 0.425 45.476 45.100 -0.081 0.000 0.632 52 G HN 0.861 nan 8.290 nan 0.000 0.529 53 S N -0.131 115.505 115.700 -0.108 0.000 2.616 53 S HA 0.686 5.160 4.470 0.006 0.000 0.277 53 S C 0.108 174.621 174.600 -0.146 0.000 1.234 53 S CA -0.505 57.631 58.200 -0.106 0.000 1.028 53 S CB 1.901 65.060 63.200 -0.068 0.000 0.988 53 S HN 0.405 nan 8.310 nan 0.000 0.522 54 K N 1.436 121.756 120.400 -0.133 0.000 2.368 54 K HA 0.415 4.738 4.320 0.006 0.000 0.282 54 K C 0.543 177.102 176.600 -0.068 0.000 1.035 54 K CA -0.157 56.056 56.287 -0.124 0.000 0.973 54 K CB 0.631 33.076 32.500 -0.092 0.000 0.957 54 K HN 0.808 nan 8.250 nan 0.000 0.474 55 A N 3.146 125.937 122.820 -0.049 0.000 2.466 55 A HA 0.027 4.351 4.320 0.006 0.000 0.238 55 A C -0.162 177.390 177.584 -0.054 0.000 1.074 55 A CA 0.311 52.328 52.037 -0.035 0.000 0.774 55 A CB 0.394 19.382 19.000 -0.020 0.000 1.015 55 A HN 0.775 nan 8.150 nan 0.000 0.498 56 Q N 0.600 120.349 119.800 -0.085 0.000 2.327 56 Q HA 0.407 4.751 4.340 0.006 0.000 0.265 56 Q C -0.639 175.279 176.000 -0.137 0.000 0.993 56 Q CA -0.120 55.624 55.803 -0.097 0.000 0.885 56 Q CB 1.547 30.261 28.738 -0.040 0.000 1.379 56 Q HN 1.059 nan 8.270 nan 0.000 0.408 57 S N 2.384 117.952 115.700 -0.220 0.000 3.524 57 S HA -0.238 4.236 4.470 0.006 0.000 0.377 57 S C -0.778 173.722 174.600 -0.168 0.000 0.949 57 S CA 1.804 59.898 58.200 -0.177 0.000 1.264 57 S CB -1.536 61.673 63.200 0.016 0.000 0.918 57 S HN 0.667 nan 8.310 nan 0.000 0.517 58 E N -1.412 118.497 120.200 -0.484 0.000 2.396 58 E HA 0.459 4.813 4.350 0.006 0.000 0.280 58 E C -1.235 175.187 176.600 -0.297 0.000 1.065 58 E CA -1.243 55.053 56.400 -0.175 0.000 0.831 58 E CB 0.509 30.192 29.700 -0.028 0.000 1.272 58 E HN 0.209 nan 8.360 nan 0.000 0.443 59 W N 1.939 123.307 121.300 0.113 0.000 2.315 59 W HA 0.488 5.152 4.660 0.006 0.000 0.316 59 W C -0.003 176.683 176.519 0.277 0.000 1.211 59 W CA -0.379 57.109 57.345 0.239 0.000 1.201 59 W CB 1.093 30.684 29.460 0.218 0.000 1.184 59 W HN 0.516 nan 8.180 nan 0.000 0.544 60 I N 0.709 121.588 120.570 0.515 0.000 2.608 60 I HA 0.599 4.773 4.170 0.006 0.000 0.295 60 I C -1.555 174.691 176.117 0.216 0.000 1.049 60 I CA -1.355 60.070 61.300 0.209 0.000 1.063 60 I CB 1.613 39.409 38.000 -0.340 0.000 1.248 60 I HN 0.276 nan 8.210 nan 0.000 0.424 61 F N 4.745 124.500 119.950 -0.325 0.000 2.411 61 F HA 0.494 5.025 4.527 0.006 0.000 0.352 61 F C -0.342 175.323 175.800 -0.225 0.000 1.123 61 F CA -0.335 57.284 58.000 -0.635 0.000 1.044 61 F CB 0.874 39.080 39.000 -1.323 0.000 1.135 61 F HN 0.657 nan 8.300 nan 0.000 0.461 62 D N 5.457 125.558 120.400 -0.499 0.000 2.317 62 D HA 0.112 4.756 4.640 0.006 0.000 0.234 62 D C 0.479 176.580 176.300 -0.332 0.000 1.112 62 D CA -0.020 53.884 54.000 -0.161 0.000 0.840 62 D CB 0.758 41.736 40.800 0.297 0.000 1.078 62 D HN 0.601 nan 8.370 nan 0.000 0.486 63 N N 2.930 121.580 118.700 -0.083 0.000 2.309 63 N HA -0.200 4.544 4.740 0.006 0.000 0.182 63 N C 1.394 176.922 175.510 0.030 0.000 1.018 63 N CA 0.604 53.666 53.050 0.020 0.000 0.876 63 N CB -0.089 38.474 38.487 0.127 0.000 0.972 63 N HN 0.591 nan 8.380 nan 0.000 0.434 64 Y N 0.895 121.132 120.300 -0.105 0.000 2.133 64 Y HA -0.211 4.343 4.550 0.006 0.000 0.287 64 Y C 1.602 177.374 175.900 -0.213 0.000 1.134 64 Y CA 1.559 59.539 58.100 -0.200 0.000 1.133 64 Y CB -0.497 37.762 38.460 -0.334 0.000 0.987 64 Y HN -0.047 nan 8.280 nan 0.000 0.502 65 Y N 0.382 120.726 120.300 0.073 0.000 2.519 65 Y HA 0.078 4.632 4.550 0.007 0.000 0.287 65 Y C 0.847 176.698 175.900 -0.083 0.000 1.128 65 Y CA 0.481 58.591 58.100 0.016 0.000 1.282 65 Y CB -0.159 38.515 38.460 0.357 0.000 1.027 65 Y HN -0.088 nan 8.280 nan 0.000 0.551 66 K N -0.471 119.880 120.400 -0.082 0.000 3.096 66 K HA -0.158 4.166 4.320 0.006 0.000 0.266 66 K C -0.327 176.134 176.600 -0.232 0.000 1.043 66 K CA 0.905 57.090 56.287 -0.169 0.000 0.758 66 K CB -1.837 30.704 32.500 0.069 0.000 1.260 66 K HN 0.344 nan 8.250 nan 0.000 0.481 67 A N -0.715 121.794 122.820 -0.517 0.000 2.556 67 A HA 0.731 5.055 4.320 0.006 0.000 0.294 67 A C -1.168 176.176 177.584 -0.401 0.000 1.091 67 A CA -0.887 50.998 52.037 -0.252 0.000 0.704 67 A CB 0.867 19.819 19.000 -0.081 0.000 1.300 67 A HN 0.237 nan 8.150 nan 0.000 0.406 68 W N -0.077 121.179 121.300 -0.072 0.000 2.381 68 W HA 0.673 5.337 4.660 0.006 0.000 0.329 68 W C -0.761 175.672 176.519 -0.143 0.000 1.157 68 W CA 0.321 57.748 57.345 0.136 0.000 1.240 68 W CB 1.125 30.692 29.460 0.179 0.000 1.199 68 W HN 0.471 nan 8.180 nan 0.000 0.579 69 F N 1.664 121.953 119.950 0.564 0.000 2.578 69 F HA 0.272 4.803 4.527 0.006 0.000 0.311 69 F C -0.958 174.911 175.800 0.115 0.000 1.094 69 F CA -1.337 56.825 58.000 0.270 0.000 0.923 69 F CB 1.331 40.424 39.000 0.155 0.000 1.230 69 F HN 0.118 nan 8.300 nan 0.000 0.450 70 Y N 4.444 124.593 120.300 -0.253 0.000 2.331 70 Y HA 0.610 5.164 4.550 0.006 0.000 0.338 70 Y C -0.965 174.729 175.900 -0.345 0.000 0.976 70 Y CA -1.213 56.389 58.100 -0.831 0.000 1.137 70 Y CB 0.629 38.172 38.460 -1.528 0.000 1.172 70 Y HN 0.291 nan 8.280 nan 0.000 0.478 71 I N 6.561 126.498 120.570 -1.054 0.000 2.321 71 I HA 0.213 4.386 4.170 0.006 0.000 0.291 71 I C 0.143 175.709 176.117 -0.919 0.000 0.998 71 I CA -0.647 60.255 61.300 -0.664 0.000 1.227 71 I CB 0.612 38.385 38.000 -0.379 0.000 1.368 71 I HN 0.690 nan 8.210 nan 0.000 0.466 72 N N 3.221 121.647 118.700 -0.458 0.000 2.327 72 N HA 0.074 4.817 4.740 0.006 0.000 0.257 72 N C 1.257 176.685 175.510 -0.136 0.000 1.281 72 N CA 0.018 52.935 53.050 -0.222 0.000 0.942 72 N CB 0.801 39.259 38.487 -0.049 0.000 1.199 72 N HN 0.605 nan 8.380 nan 0.000 0.532 73 S N -0.413 115.272 115.700 -0.026 0.000 2.447 73 S HA -0.152 4.322 4.470 0.006 0.000 0.233 73 S C 0.890 175.491 174.600 0.000 0.000 1.006 73 S CA 1.118 59.315 58.200 -0.004 0.000 0.957 73 S CB -0.245 62.974 63.200 0.033 0.000 0.773 73 S HN 0.687 nan 8.310 nan 0.000 0.507 74 D N 0.412 120.810 120.400 -0.003 0.000 2.340 74 D HA 0.221 4.865 4.640 0.006 0.000 0.220 74 D C 1.412 177.763 176.300 0.084 0.000 1.039 74 D CA 0.588 54.607 54.000 0.031 0.000 0.866 74 D CB -0.660 40.148 40.800 0.012 0.000 0.913 74 D HN 0.574 nan 8.370 nan 0.000 0.523 75 G N 0.376 109.191 108.800 0.025 0.000 2.179 75 G HA2 -0.316 3.648 3.960 0.006 0.000 0.260 75 G HA3 -0.316 3.648 3.960 0.006 0.000 0.260 75 G C 0.214 175.055 174.900 -0.099 0.000 0.977 75 G CA -0.014 45.140 45.100 0.089 0.000 0.641 75 G HN 0.478 nan 8.290 nan 0.000 0.533 76 R N -0.186 120.158 120.500 -0.260 0.000 2.474 76 R HA 0.558 4.901 4.340 0.006 0.000 0.295 76 R C 0.506 176.681 176.300 -0.208 0.000 0.980 76 R CA -0.768 55.089 56.100 -0.404 0.000 0.934 76 R CB 0.695 30.700 30.300 -0.492 0.000 1.101 76 R HN 0.488 nan 8.270 nan 0.000 0.469 77 Y N -0.316 119.908 120.300 -0.126 0.000 2.411 77 Y HA 0.240 4.793 4.550 0.006 0.000 0.333 77 Y C -0.121 175.725 175.900 -0.091 0.000 1.186 77 Y CA -0.780 57.287 58.100 -0.055 0.000 1.381 77 Y CB 0.564 39.079 38.460 0.091 0.000 1.273 77 Y HN 0.310 nan 8.280 nan 0.000 0.546 78 S N 4.022 119.764 115.700 0.069 0.000 2.564 78 S HA 0.296 4.770 4.470 0.006 0.000 0.278 78 S C -0.497 174.122 174.600 0.031 0.000 1.333 78 S CA -0.679 57.519 58.200 -0.003 0.000 1.048 78 S CB 0.491 63.710 63.200 0.032 0.000 0.900 78 S HN 0.754 nan 8.310 nan 0.000 0.505 79 Q N 1.223 120.972 119.800 -0.085 0.000 2.472 79 Q HA 0.454 4.798 4.340 0.006 0.000 0.281 79 Q C -1.157 174.742 176.000 -0.168 0.000 0.997 79 Q CA -1.129 54.622 55.803 -0.087 0.000 0.828 79 Q CB 0.655 29.418 28.738 0.041 0.000 1.443 79 Q HN 0.473 nan 8.270 nan 0.000 0.390 80 N N 1.025 119.585 118.700 -0.232 0.000 2.725 80 N HA -0.221 4.523 4.740 0.006 0.000 0.251 80 N C -1.293 174.087 175.510 -0.217 0.000 1.031 80 N CA 2.047 54.994 53.050 -0.171 0.000 0.720 80 N CB -1.082 37.394 38.487 -0.018 0.000 0.930 80 N HN 0.885 nan 8.380 nan 0.000 0.543 81 E N -2.244 117.617 120.200 -0.565 0.000 2.422 81 E HA 0.429 4.783 4.350 0.006 0.000 0.280 81 E C -1.399 174.909 176.600 -0.487 0.000 1.091 81 E CA -1.001 55.225 56.400 -0.290 0.000 0.849 81 E CB 0.547 30.198 29.700 -0.082 0.000 1.353 81 E HN 0.038 nan 8.360 nan 0.000 0.449 82 W N 0.416 121.704 121.300 -0.021 0.000 2.449 82 W HA 0.480 5.144 4.660 0.006 0.000 0.331 82 W C -0.232 176.318 176.519 0.052 0.000 1.119 82 W CA -0.137 57.239 57.345 0.052 0.000 1.240 82 W CB 1.136 30.631 29.460 0.060 0.000 1.251 82 W HN 0.606 nan 8.180 nan 0.000 0.576 83 H N 1.261 120.484 119.070 0.254 0.000 2.991 83 H HA 0.463 5.023 4.556 0.006 0.000 0.304 83 H C 0.682 176.160 175.328 0.250 0.000 1.040 83 H CA 0.243 56.347 56.048 0.094 0.000 1.410 83 H CB 0.231 29.834 29.762 -0.266 0.000 1.529 83 H HN 0.642 nan 8.280 nan 0.000 0.509 84 G N 4.248 112.926 108.800 -0.202 0.000 2.596 84 G HA2 -0.438 3.526 3.960 0.006 0.000 0.304 84 G HA3 -0.438 3.526 3.960 0.006 0.000 0.304 84 G C 0.798 175.740 174.900 0.070 0.000 1.189 84 G CA 0.514 45.553 45.100 -0.101 0.000 0.986 84 G HN 0.614 nan 8.290 nan 0.000 0.548 85 N N 0.916 119.542 118.700 -0.123 0.000 2.383 85 N HA 0.203 4.946 4.740 0.006 0.000 0.192 85 N C -0.279 175.054 175.510 -0.295 0.000 1.141 85 N CA 0.688 53.526 53.050 -0.353 0.000 0.851 85 N CB 0.068 38.015 38.487 -0.900 0.000 0.976 85 N HN 0.480 nan 8.380 nan 0.000 0.465 86 Y N -0.791 119.771 120.300 0.438 0.000 2.485 86 Y HA 0.357 4.910 4.550 0.006 0.000 0.345 86 Y C -0.561 175.492 175.900 0.254 0.000 0.998 86 Y CA -1.196 57.107 58.100 0.339 0.000 1.059 86 Y CB 1.049 39.700 38.460 0.319 0.000 1.234 86 Y HN -0.091 nan 8.280 nan 0.000 0.461 87 Y N 3.193 123.435 120.300 -0.097 0.000 2.352 87 Y HA 0.587 5.141 4.550 0.007 0.000 0.339 87 Y C -1.601 174.175 175.900 -0.206 0.000 0.992 87 Y CA -1.227 56.506 58.100 -0.612 0.000 1.100 87 Y CB 0.907 38.617 38.460 -1.249 0.000 1.192 87 Y HN 0.424 nan 8.280 nan 0.000 0.458 88 L N 6.895 127.652 121.223 -0.776 0.000 2.272 88 L HA 0.419 4.763 4.340 0.006 0.000 0.289 88 L C 0.045 176.544 176.870 -0.618 0.000 1.032 88 L CA -0.650 53.924 54.840 -0.443 0.000 0.810 88 L CB 1.043 42.964 42.059 -0.231 0.000 1.205 88 L HN 0.741 nan 8.230 nan 0.000 0.422 89 K N 0.873 121.155 120.400 -0.196 0.000 2.140 89 K HA 0.204 4.528 4.320 0.006 0.000 0.237 89 K C 0.446 177.058 176.600 0.020 0.000 1.045 89 K CA -0.486 55.811 56.287 0.016 0.000 0.896 89 K CB 0.530 33.122 32.500 0.153 0.000 1.122 89 K HN 0.515 nan 8.250 nan 0.000 0.503 90 S N -0.222 115.535 115.700 0.095 0.000 2.546 90 S HA 0.172 4.646 4.470 0.006 0.000 0.290 90 S C 1.059 175.737 174.600 0.130 0.000 1.290 90 S CA 0.965 59.220 58.200 0.092 0.000 1.069 90 S CB -0.514 62.745 63.200 0.097 0.000 0.846 90 S HN 0.801 nan 8.310 nan 0.000 0.495 91 G N 3.142 111.989 108.800 0.078 0.000 2.179 91 G HA2 -0.096 3.868 3.960 0.006 0.000 0.260 91 G HA3 -0.096 3.868 3.960 0.006 0.000 0.260 91 G C 1.259 175.857 174.900 -0.504 0.000 0.977 91 G CA 0.615 45.659 45.100 -0.094 0.000 0.641 91 G HN 2.232 nan 8.290 nan 0.000 0.533 92 G N -1.855 106.820 108.800 -0.208 0.000 2.213 92 G HA2 -0.191 3.773 3.960 0.006 0.000 0.236 92 G HA3 -0.191 3.773 3.960 0.006 0.000 0.236 92 G C 0.428 175.035 174.900 -0.488 0.000 0.991 92 G CA 0.419 45.415 45.100 -0.174 0.000 0.629 92 G HN 1.428 nan 8.290 nan 0.000 0.517 93 Y N 1.238 121.289 120.300 -0.414 0.000 2.632 93 Y HA 0.402 4.955 4.550 0.006 0.000 0.329 93 Y C 1.346 177.052 175.900 -0.322 0.000 1.174 93 Y CA 0.059 57.785 58.100 -0.624 0.000 1.469 93 Y CB 0.387 38.620 38.460 -0.379 0.000 1.242 93 Y HN 0.321 nan 8.280 nan 0.000 0.540 94 M N 3.944 123.460 119.600 -0.141 0.000 2.252 94 M HA 0.306 4.790 4.480 0.006 0.000 0.348 94 M C 0.089 176.431 176.300 0.070 0.000 1.334 94 M CA -0.190 55.150 55.300 0.066 0.000 1.071 94 M CB 0.265 32.984 32.600 0.199 0.000 1.763 94 M HN 0.848 nan 8.290 nan 0.000 0.452 95 A N 5.703 128.573 122.820 0.083 0.000 2.462 95 A HA 0.325 4.649 4.320 0.006 0.000 0.243 95 A C -0.568 177.023 177.584 0.012 0.000 1.076 95 A CA 0.038 52.109 52.037 0.056 0.000 0.773 95 A CB 0.422 19.468 19.000 0.078 0.000 1.010 95 A HN 0.896 nan 8.150 nan 0.000 0.493 96 Q N 0.634 120.412 119.800 -0.037 0.000 2.295 96 Q HA 0.289 4.633 4.340 0.006 0.000 0.268 96 Q C -0.913 175.004 176.000 -0.139 0.000 1.010 96 Q CA -0.718 55.042 55.803 -0.071 0.000 0.856 96 Q CB 1.628 30.372 28.738 0.010 0.000 1.349 96 Q HN 0.921 nan 8.270 nan 0.000 0.412 97 N N 1.751 120.301 118.700 -0.250 0.000 2.725 97 N HA -0.240 4.504 4.740 0.006 0.000 0.251 97 N C -1.271 174.082 175.510 -0.261 0.000 1.031 97 N CA 1.548 54.456 53.050 -0.236 0.000 0.720 97 N CB -0.779 37.684 38.487 -0.040 0.000 0.930 97 N HN 0.678 nan 8.380 nan 0.000 0.543 98 E N -1.540 118.306 120.200 -0.591 0.000 2.401 98 E HA 0.343 4.696 4.350 0.006 0.000 0.280 98 E C -1.285 175.150 176.600 -0.275 0.000 1.039 98 E CA -1.027 55.228 56.400 -0.242 0.000 0.814 98 E CB 0.717 30.401 29.700 -0.027 0.000 1.275 98 E HN 0.159 nan 8.360 nan 0.000 0.448 99 W N 1.203 122.606 121.300 0.171 0.000 2.202 99 W HA 0.446 5.110 4.660 0.008 0.000 0.332 99 W C -0.036 176.668 176.519 0.308 0.000 1.263 99 W CA -0.422 57.112 57.345 0.315 0.000 1.223 99 W CB 0.808 30.444 29.460 0.292 0.000 1.128 99 W HN 0.292 nan 8.180 nan 0.000 0.573 100 I N 3.087 124.052 120.570 0.659 0.000 2.533 100 I HA 0.119 4.293 4.170 0.006 0.000 0.290 100 I C -1.300 175.033 176.117 0.361 0.000 1.056 100 I CA -1.551 59.942 61.300 0.322 0.000 1.057 100 I CB 1.598 39.500 38.000 -0.163 0.000 1.240 100 I HN 0.341 nan 8.210 nan 0.000 0.423 101 Y N 5.567 125.779 120.300 -0.147 0.000 2.341 101 Y HA 0.331 4.885 4.550 0.007 0.000 0.340 101 Y C -0.079 175.701 175.900 -0.200 0.000 0.997 101 Y CA -0.226 57.550 58.100 -0.541 0.000 1.149 101 Y CB 0.726 38.413 38.460 -1.288 0.000 1.171 101 Y HN 0.455 nan 8.280 nan 0.000 0.494 102 D N 3.670 123.758 120.400 -0.519 0.000 2.373 102 D HA 0.089 4.733 4.640 0.006 0.000 0.227 102 D C 0.669 176.749 176.300 -0.368 0.000 1.091 102 D CA 0.036 53.922 54.000 -0.190 0.000 0.840 102 D CB 1.476 42.446 40.800 0.283 0.000 1.060 102 D HN 0.727 nan 8.370 nan 0.000 0.502 103 S N 2.845 118.449 115.700 -0.159 0.000 2.447 103 S HA -0.134 4.340 4.470 0.006 0.000 0.233 103 S C 1.299 175.872 174.600 -0.045 0.000 1.006 103 S CA 0.624 58.806 58.200 -0.031 0.000 0.957 103 S CB -0.251 63.004 63.200 0.093 0.000 0.773 103 S HN 0.534 nan 8.310 nan 0.000 0.507 104 N N 0.343 118.987 118.700 -0.093 0.000 2.171 104 N HA 0.013 4.757 4.740 0.006 0.000 0.184 104 N C 0.956 176.323 175.510 -0.238 0.000 1.021 104 N CA 1.346 54.273 53.050 -0.206 0.000 0.854 104 N CB -0.282 37.994 38.487 -0.351 0.000 0.994 104 N HN 0.407 nan 8.380 nan 0.000 0.426 105 Y N 0.740 121.064 120.300 0.039 0.000 2.544 105 Y HA 0.184 4.738 4.550 0.006 0.000 0.286 105 Y C 0.102 176.054 175.900 0.086 0.000 1.141 105 Y CA 0.114 58.288 58.100 0.124 0.000 1.299 105 Y CB -0.004 38.599 38.460 0.238 0.000 1.030 105 Y HN -0.175 nan 8.280 nan 0.000 0.543 106 K N 0.798 121.224 120.400 0.044 0.000 3.257 106 K HA -0.192 4.132 4.320 0.006 0.000 0.270 106 K C -0.179 176.399 176.600 -0.037 0.000 0.984 106 K CA 0.776 57.060 56.287 -0.006 0.000 0.739 106 K CB -1.475 31.090 32.500 0.108 0.000 1.351 106 K HN 0.199 nan 8.250 nan 0.000 0.463 107 S N -0.580 114.907 115.700 -0.354 0.000 2.537 107 S HA 0.545 5.018 4.470 0.006 0.000 0.270 107 S C -1.320 172.982 174.600 -0.496 0.000 1.142 107 S CA -1.004 57.045 58.200 -0.252 0.000 0.870 107 S CB 0.757 63.861 63.200 -0.160 0.000 1.112 107 S HN 0.334 nan 8.310 nan 0.000 0.466 108 W N 2.887 124.136 121.300 -0.085 0.000 2.202 108 W HA 0.583 5.246 4.660 0.005 0.000 0.332 108 W C -0.367 176.038 176.519 -0.190 0.000 1.263 108 W CA -0.102 57.306 57.345 0.104 0.000 1.223 108 W CB 0.477 30.072 29.460 0.225 0.000 1.128 108 W HN 0.452 nan 8.180 nan 0.000 0.573 109 F N 1.243 121.602 119.950 0.682 0.000 2.613 109 F HA 0.350 4.881 4.527 0.007 0.000 0.314 109 F C -0.978 175.083 175.800 0.435 0.000 1.075 109 F CA -1.441 56.841 58.000 0.471 0.000 0.945 109 F CB 1.401 40.573 39.000 0.286 0.000 1.310 109 F HN 0.131 nan 8.300 nan 0.000 0.467 110 Y N 3.315 123.617 120.300 0.003 0.000 2.350 110 Y HA 0.633 5.186 4.550 0.006 0.000 0.338 110 Y C -1.685 174.044 175.900 -0.284 0.000 0.961 110 Y CA -1.161 56.670 58.100 -0.448 0.000 1.100 110 Y CB 0.942 38.700 38.460 -1.170 0.000 1.179 110 Y HN 0.308 nan 8.280 nan 0.000 0.454 111 L N 6.854 127.617 121.223 -0.768 0.000 2.264 111 L HA 0.408 4.752 4.340 0.006 0.000 0.289 111 L C 0.222 176.672 176.870 -0.700 0.000 1.044 111 L CA -0.503 54.050 54.840 -0.478 0.000 0.807 111 L CB 0.996 42.913 42.059 -0.237 0.000 1.192 111 L HN 0.753 nan 8.230 nan 0.000 0.425 112 K N 1.035 121.226 120.400 -0.347 0.000 2.386 112 K HA 0.127 4.451 4.320 0.006 0.000 0.249 112 K C 1.292 177.814 176.600 -0.129 0.000 1.055 112 K CA 0.214 56.388 56.287 -0.187 0.000 0.930 112 K CB 0.442 32.893 32.500 -0.081 0.000 1.230 112 K HN 0.637 nan 8.250 nan 0.000 0.507 113 S N 0.500 116.168 115.700 -0.053 0.000 2.419 113 S HA -0.147 4.326 4.470 0.006 0.000 0.233 113 S C 1.057 175.639 174.600 -0.029 0.000 1.016 113 S CA 1.689 59.870 58.200 -0.031 0.000 0.974 113 S CB -0.372 62.822 63.200 -0.009 0.000 0.786 113 S HN 0.717 nan 8.310 nan 0.000 0.492 114 D N -0.253 120.121 120.400 -0.042 0.000 2.368 114 D HA 0.295 4.939 4.640 0.006 0.000 0.218 114 D C 1.380 177.667 176.300 -0.021 0.000 1.112 114 D CA 0.431 54.397 54.000 -0.057 0.000 0.834 114 D CB -0.392 40.368 40.800 -0.068 0.000 0.953 114 D HN 0.542 nan 8.370 nan 0.000 0.505 115 G N 0.036 108.837 108.800 0.002 0.000 2.234 115 G HA2 -0.247 3.717 3.960 0.006 0.000 0.260 115 G HA3 -0.247 3.717 3.960 0.006 0.000 0.260 115 G C 0.594 175.564 174.900 0.117 0.000 0.987 115 G CA 0.194 45.353 45.100 0.099 0.000 0.625 115 G HN 0.870 nan 8.290 nan 0.000 0.532 116 A N 0.411 123.208 122.820 -0.039 0.000 2.440 116 A HA 0.615 4.939 4.320 0.006 0.000 0.251 116 A C 0.404 177.868 177.584 -0.201 0.000 1.089 116 A CA 0.163 51.987 52.037 -0.355 0.000 0.779 116 A CB -0.097 18.677 19.000 -0.377 0.000 1.022 116 A HN 1.654 nan 8.150 nan 0.000 0.492 117 Y N 1.023 121.239 120.300 -0.139 0.000 2.497 117 Y HA 0.467 5.021 4.550 0.007 0.000 0.334 117 Y C 0.530 176.398 175.900 -0.054 0.000 1.199 117 Y CA -0.897 57.169 58.100 -0.058 0.000 1.425 117 Y CB 0.113 38.599 38.460 0.044 0.000 1.291 117 Y HN 0.800 nan 8.280 nan 0.000 0.562 118 A N 5.167 127.968 122.820 -0.031 0.000 2.440 118 A HA 0.403 4.727 4.320 0.006 0.000 0.251 118 A C -0.280 177.366 177.584 0.102 0.000 1.089 118 A CA -0.054 51.870 52.037 -0.190 0.000 0.779 118 A CB -0.352 18.221 19.000 -0.712 0.000 1.022 118 A HN 1.066 nan 8.150 nan 0.000 0.492 119 H N 0.179 119.226 119.070 -0.039 0.000 3.079 119 H HA 0.370 4.929 4.556 0.006 0.000 0.356 119 H C -0.701 174.580 175.328 -0.078 0.000 1.221 119 H CA -0.615 55.453 56.048 0.034 0.000 1.185 119 H CB 0.349 30.180 29.762 0.115 0.000 1.882 119 H HN 0.770 nan 8.280 nan 0.000 0.543 120 Q N 0.735 120.454 119.800 -0.135 0.000 2.416 120 Q HA -0.243 4.101 4.340 0.006 0.000 0.319 120 Q C -0.698 175.201 176.000 -0.169 0.000 1.318 120 Q CA 1.874 57.594 55.803 -0.138 0.000 0.915 120 Q CB -1.115 27.613 28.738 -0.016 0.000 1.184 120 Q HN 0.851 nan 8.270 nan 0.000 0.444 121 E N -1.893 118.070 120.200 -0.394 0.000 2.396 121 E HA 0.463 4.817 4.350 0.006 0.000 0.280 121 E C -1.359 175.177 176.600 -0.106 0.000 1.065 121 E CA -1.036 55.310 56.400 -0.091 0.000 0.831 121 E CB 0.634 30.295 29.700 -0.065 0.000 1.272 121 E HN 0.122 nan 8.360 nan 0.000 0.443 122 W N 0.792 122.231 121.300 0.232 0.000 2.375 122 W HA 0.418 5.081 4.660 0.006 0.000 0.336 122 W C -0.033 176.738 176.519 0.420 0.000 1.160 122 W CA -0.142 57.418 57.345 0.358 0.000 1.266 122 W CB 1.469 31.065 29.460 0.227 0.000 1.195 122 W HN 0.269 nan 8.180 nan 0.000 0.599 123 Q N 2.481 122.742 119.800 0.769 0.000 2.289 123 Q HA 0.297 4.641 4.340 0.006 0.000 0.270 123 Q C -1.595 174.497 176.000 0.154 0.000 1.038 123 Q CA -1.260 54.776 55.803 0.389 0.000 0.812 123 Q CB 2.733 31.570 28.738 0.165 0.000 1.300 123 Q HN 0.450 nan 8.270 nan 0.000 0.427 124 L N 4.006 124.982 121.223 -0.411 0.000 2.260 124 L HA 0.504 4.848 4.340 0.006 0.000 0.289 124 L C -1.145 175.500 176.870 -0.374 0.000 1.057 124 L CA 0.209 54.557 54.840 -0.820 0.000 0.811 124 L CB 0.255 41.539 42.059 -1.291 0.000 1.184 124 L HN 0.525 nan 8.230 nan 0.000 0.429 125 I N 4.861 125.333 120.570 -0.164 0.000 2.499 125 I HA 0.424 4.598 4.170 0.006 0.000 0.288 125 I C 0.962 177.115 176.117 0.060 0.000 1.048 125 I CA -0.801 60.420 61.300 -0.131 0.000 1.062 125 I CB 1.874 39.652 38.000 -0.370 0.000 1.238 125 I HN 0.706 nan 8.210 nan 0.000 0.426 126 G N 4.735 113.545 108.800 0.017 0.000 2.341 126 G HA2 -0.379 3.585 3.960 0.006 0.000 0.292 126 G HA3 -0.379 3.585 3.960 0.006 0.000 0.292 126 G C 0.604 175.517 174.900 0.021 0.000 1.021 126 G CA 0.984 46.115 45.100 0.051 0.000 0.905 126 G HN 1.018 nan 8.290 nan 0.000 0.508 127 N N -2.020 116.645 118.700 -0.058 0.000 2.741 127 N HA -0.181 4.563 4.740 0.006 0.000 0.250 127 N C 0.130 175.571 175.510 -0.117 0.000 1.115 127 N CA 2.185 55.170 53.050 -0.108 0.000 0.724 127 N CB -0.696 37.755 38.487 -0.060 0.000 1.090 127 N HN 0.943 nan 8.380 nan 0.000 0.558 128 K N -0.745 119.593 120.400 -0.104 0.000 2.435 128 K HA 0.373 4.696 4.320 0.006 0.000 0.251 128 K C -0.908 175.553 176.600 -0.232 0.000 0.954 128 K CA -0.628 55.575 56.287 -0.141 0.000 0.820 128 K CB 1.085 33.520 32.500 -0.109 0.000 1.292 128 K HN 0.057 nan 8.250 nan 0.000 0.436 129 W N 1.484 122.679 121.300 -0.175 0.000 2.365 129 W HA 0.350 5.013 4.660 0.006 0.000 0.316 129 W C -0.458 175.951 176.519 -0.183 0.000 1.164 129 W CA -0.074 57.254 57.345 -0.028 0.000 1.204 129 W CB 0.668 30.107 29.460 -0.034 0.000 1.213 129 W HN 0.416 nan 8.180 nan 0.000 0.539 130 Y N 1.805 122.406 120.300 0.501 0.000 2.512 130 Y HA 0.373 4.926 4.550 0.006 0.000 0.348 130 Y C -0.951 174.878 175.900 -0.117 0.000 0.990 130 Y CA -1.475 56.698 58.100 0.122 0.000 1.033 130 Y CB 1.687 40.158 38.460 0.018 0.000 1.259 130 Y HN 0.290 nan 8.280 nan 0.000 0.461 131 Y N 2.311 122.232 120.300 -0.632 0.000 2.393 131 Y HA 0.644 5.198 4.550 0.006 0.000 0.341 131 Y C -1.860 173.514 175.900 -0.877 0.000 0.988 131 Y CA -1.838 55.672 58.100 -0.984 0.000 1.078 131 Y CB 0.855 38.397 38.460 -1.529 0.000 1.203 131 Y HN 0.469 nan 8.280 nan 0.000 0.453 132 F N 5.192 124.526 119.950 -1.027 0.000 2.444 132 F HA 0.515 5.046 4.527 0.007 0.000 0.342 132 F C 0.157 175.531 175.800 -0.711 0.000 1.121 132 F CA -0.882 56.782 58.000 -0.559 0.000 0.997 132 F CB 1.460 40.319 39.000 -0.235 0.000 1.130 132 F HN 0.349 nan 8.300 nan 0.000 0.454 133 K N 1.275 121.620 120.400 -0.092 0.000 2.318 133 K HA 0.263 4.587 4.320 0.006 0.000 0.243 133 K C -0.057 176.627 176.600 0.140 0.000 1.047 133 K CA -1.080 55.253 56.287 0.076 0.000 0.937 133 K CB 0.590 33.203 32.500 0.188 0.000 1.225 133 K HN 0.481 nan 8.250 nan 0.000 0.506 134 K N 0.581 121.038 120.400 0.095 0.000 2.485 134 K HA -0.161 4.162 4.320 0.006 0.000 0.277 134 K C -0.402 176.301 176.600 0.172 0.000 0.990 134 K CA 0.370 56.588 56.287 -0.115 0.000 0.994 134 K CB 0.223 32.394 32.500 -0.549 0.000 0.906 134 K HN 0.557 nan 8.250 nan 0.000 0.488 135 W N 1.856 123.253 121.300 0.162 0.000 2.589 135 W HA -0.254 4.410 4.660 0.006 0.000 0.272 135 W C 0.884 177.212 176.519 -0.318 0.000 1.060 135 W CA 1.007 58.323 57.345 -0.048 0.000 0.533 135 W CB -2.345 27.111 29.460 -0.007 0.000 2.084 135 W HN 1.034 nan 8.180 nan 0.000 1.371 136 G N -1.392 107.544 108.800 0.226 0.000 2.175 136 G HA2 -0.336 3.628 3.960 0.006 0.000 0.244 136 G HA3 -0.336 3.628 3.960 0.006 0.000 0.244 136 G C -0.067 174.930 174.900 0.163 0.000 0.982 136 G CA 0.107 45.356 45.100 0.248 0.000 0.641 136 G HN 0.256 nan 8.290 nan 0.000 0.527 137 Y N 0.781 121.119 120.300 0.062 0.000 2.721 137 Y HA 0.329 4.882 4.550 0.006 0.000 0.329 137 Y C 1.394 177.258 175.900 -0.060 0.000 1.211 137 Y CA 0.288 58.267 58.100 -0.201 0.000 1.512 137 Y CB 0.455 38.867 38.460 -0.080 0.000 1.249 137 Y HN 0.339 nan 8.280 nan 0.000 0.549 138 M N 3.953 123.584 119.600 0.053 0.000 2.238 138 M HA 0.307 4.791 4.480 0.006 0.000 0.350 138 M C 0.016 176.285 176.300 -0.053 0.000 1.321 138 M CA -0.258 55.023 55.300 -0.032 0.000 1.097 138 M CB 0.285 32.969 32.600 0.139 0.000 1.713 138 M HN 0.804 nan 8.290 nan 0.000 0.455 139 A N 6.038 128.763 122.820 -0.157 0.000 2.440 139 A HA 0.414 4.738 4.320 0.006 0.000 0.251 139 A C -0.621 176.895 177.584 -0.114 0.000 1.089 139 A CA -0.147 51.836 52.037 -0.090 0.000 0.779 139 A CB 0.181 19.141 19.000 -0.065 0.000 1.022 139 A HN 0.857 nan 8.150 nan 0.000 0.492 140 K N 0.311 120.640 120.400 -0.117 0.000 2.542 140 K HA 0.577 4.901 4.320 0.006 0.000 0.259 140 K C -0.317 176.167 176.600 -0.193 0.000 0.932 140 K CA -0.348 55.860 56.287 -0.131 0.000 0.820 140 K CB 1.108 33.595 32.500 -0.021 0.000 1.345 140 K HN 0.631 nan 8.250 nan 0.000 0.432 141 S N 0.577 116.118 115.700 -0.265 0.000 3.559 141 S HA -0.261 4.213 4.470 0.006 0.000 0.369 141 S C -0.725 173.640 174.600 -0.392 0.000 0.987 141 S CA 1.613 59.676 58.200 -0.228 0.000 1.187 141 S CB -1.862 61.343 63.200 0.008 0.000 0.914 141 S HN 0.794 nan 8.310 nan 0.000 0.480 142 Q N -2.047 117.147 119.800 -1.009 0.000 2.578 142 Q HA 0.554 4.898 4.340 0.006 0.000 0.284 142 Q C -1.249 174.254 176.000 -0.829 0.000 0.960 142 Q CA -1.239 54.191 55.803 -0.621 0.000 0.809 142 Q CB 0.502 29.120 28.738 -0.200 0.000 1.462 142 Q HN 0.246 nan 8.270 nan 0.000 0.392 143 W N 1.009 122.199 121.300 -0.183 0.000 2.184 143 W HA 0.373 5.037 4.660 0.007 0.000 0.338 143 W C 0.093 176.556 176.519 -0.094 0.000 1.257 143 W CA 0.352 57.679 57.345 -0.030 0.000 1.243 143 W CB 0.945 30.451 29.460 0.077 0.000 1.122 143 W HN 0.636 nan 8.180 nan 0.000 0.585 144 Q N 2.161 122.104 119.800 0.239 0.000 2.616 144 Q HA 0.431 4.775 4.340 0.006 0.000 0.250 144 Q C 0.381 176.542 176.000 0.268 0.000 0.991 144 Q CA 0.249 56.082 55.803 0.050 0.000 0.707 144 Q CB 0.824 29.364 28.738 -0.330 0.000 1.247 144 Q HN 0.714 nan 8.270 nan 0.000 0.491 145 G N 2.317 111.231 108.800 0.190 0.000 2.596 145 G HA2 -0.389 3.575 3.960 0.006 0.000 0.304 145 G HA3 -0.389 3.575 3.960 0.006 0.000 0.304 145 G C 0.686 175.739 174.900 0.254 0.000 1.189 145 G CA 0.733 45.946 45.100 0.187 0.000 0.986 145 G HN 1.294 nan 8.290 nan 0.000 0.548 146 S N -0.182 115.620 115.700 0.171 0.000 2.605 146 S HA 0.512 4.986 4.470 0.006 0.000 0.217 146 S C 0.425 175.062 174.600 0.062 0.000 0.958 146 S CA 0.435 58.703 58.200 0.114 0.000 0.919 146 S CB 0.050 63.014 63.200 -0.393 0.000 0.780 146 S HN 0.622 nan 8.310 nan 0.000 0.507 147 Y N 0.467 121.005 120.300 0.397 0.000 2.457 147 Y HA 0.674 5.227 4.550 0.006 0.000 0.333 147 Y C -0.586 175.443 175.900 0.214 0.000 1.119 147 Y CA -1.730 56.522 58.100 0.253 0.000 1.143 147 Y CB 0.924 39.503 38.460 0.197 0.000 1.230 147 Y HN 0.192 nan 8.280 nan 0.000 0.469 148 F N 2.974 122.873 119.950 -0.086 0.000 2.529 148 F HA 0.577 5.107 4.527 0.006 0.000 0.320 148 F C -1.735 173.955 175.800 -0.182 0.000 1.118 148 F CA -1.054 56.688 58.000 -0.431 0.000 0.915 148 F CB 0.896 39.299 39.000 -0.995 0.000 1.161 148 F HN 0.167 nan 8.300 nan 0.000 0.445 149 L N 5.826 126.655 121.223 -0.657 0.000 2.289 149 L HA 0.304 4.648 4.340 0.006 0.000 0.285 149 L C -0.055 176.554 176.870 -0.435 0.000 1.049 149 L CA -0.641 53.964 54.840 -0.392 0.000 0.804 149 L CB 0.663 42.526 42.059 -0.327 0.000 1.195 149 L HN 0.736 nan 8.230 nan 0.000 0.428 150 N N 1.505 120.131 118.700 -0.123 0.000 2.374 150 N HA 0.126 4.870 4.740 0.006 0.000 0.284 150 N C 1.168 176.657 175.510 -0.036 0.000 1.280 150 N CA 0.064 53.116 53.050 0.003 0.000 0.963 150 N CB 0.032 38.544 38.487 0.042 0.000 1.141 150 N HN 0.570 nan 8.380 nan 0.000 0.565 151 G N -1.844 106.967 108.800 0.018 0.000 2.509 151 G HA2 -0.181 3.783 3.960 0.006 0.000 0.218 151 G HA3 -0.181 3.783 3.960 0.006 0.000 0.218 151 G C 0.764 175.668 174.900 0.006 0.000 1.124 151 G CA 0.417 45.528 45.100 0.019 0.000 0.776 151 G HN 0.507 nan 8.290 nan 0.000 0.547 152 Q N -0.346 119.441 119.800 -0.021 0.000 2.247 152 Q HA 0.218 4.562 4.340 0.006 0.000 0.204 152 Q C 1.750 177.722 176.000 -0.047 0.000 0.872 152 Q CA 0.495 56.258 55.803 -0.067 0.000 0.951 152 Q CB 0.666 29.355 28.738 -0.082 0.000 1.099 152 Q HN 0.501 nan 8.270 nan 0.000 0.501 153 G N 0.788 109.574 108.800 -0.023 0.000 2.225 153 G HA2 -0.318 3.645 3.960 0.006 0.000 0.254 153 G HA3 -0.318 3.645 3.960 0.006 0.000 0.254 153 G C 0.447 175.284 174.900 -0.104 0.000 0.988 153 G CA 0.168 45.286 45.100 0.030 0.000 0.625 153 G HN 0.587 nan 8.290 nan 0.000 0.527 154 A N 0.920 123.602 122.820 -0.229 0.000 2.401 154 A HA 0.672 4.996 4.320 0.006 0.000 0.259 154 A C 0.771 178.228 177.584 -0.213 0.000 1.103 154 A CA 0.601 52.347 52.037 -0.484 0.000 0.789 154 A CB 0.309 19.113 19.000 -0.327 0.000 1.035 154 A HN 1.289 nan 8.150 nan 0.000 0.491 155 M N 4.599 124.121 119.600 -0.130 0.000 2.284 155 M HA 0.202 4.686 4.480 0.006 0.000 0.351 155 M C 0.002 176.305 176.300 0.005 0.000 1.443 155 M CA 0.275 55.601 55.300 0.044 0.000 1.031 155 M CB -0.183 32.503 32.600 0.143 0.000 1.893 155 M HN 0.633 nan 8.290 nan 0.000 0.456 156 I N 3.069 123.653 120.570 0.022 0.000 2.532 156 I HA 0.372 4.546 4.170 0.006 0.000 0.292 156 I C -1.046 175.032 176.117 -0.066 0.000 1.014 156 I CA -0.665 60.622 61.300 -0.023 0.000 1.340 156 I CB 1.165 39.156 38.000 -0.016 0.000 1.422 156 I HN 0.711 nan 8.210 nan 0.000 0.528 157 Q N 3.498 123.236 119.800 -0.103 0.000 2.359 157 Q HA 0.370 4.714 4.340 0.006 0.000 0.274 157 Q C -0.992 174.883 176.000 -0.208 0.000 1.074 157 Q CA -0.888 54.827 55.803 -0.147 0.000 0.810 157 Q CB 2.032 30.725 28.738 -0.075 0.000 1.342 157 Q HN 0.869 nan 8.270 nan 0.000 0.427 158 N N 1.028 119.526 118.700 -0.336 0.000 2.714 158 N HA -0.207 4.537 4.740 0.006 0.000 0.253 158 N C -1.477 173.809 175.510 -0.373 0.000 1.024 158 N CA 0.958 53.801 53.050 -0.344 0.000 0.726 158 N CB -0.640 37.794 38.487 -0.087 0.000 0.908 158 N HN 0.520 nan 8.380 nan 0.000 0.542 159 E N -0.801 119.005 120.200 -0.658 0.000 2.314 159 E HA 0.274 4.628 4.350 0.006 0.000 0.272 159 E C -0.714 175.638 176.600 -0.413 0.000 0.884 159 E CA -0.811 55.379 56.400 -0.351 0.000 0.753 159 E CB 1.183 30.786 29.700 -0.161 0.000 1.213 159 E HN 0.168 nan 8.360 nan 0.000 0.432 160 W N 2.458 123.773 121.300 0.026 0.000 2.158 160 W HA 0.278 4.942 4.660 0.007 0.000 0.339 160 W C -0.243 176.300 176.519 0.040 0.000 1.294 160 W CA -0.178 57.244 57.345 0.128 0.000 1.231 160 W CB 0.443 29.995 29.460 0.152 0.000 1.143 160 W HN 0.240 nan 8.180 nan 0.000 0.571 161 L N 4.887 126.352 121.223 0.402 0.000 2.441 161 L HA 0.352 4.696 4.340 0.006 0.000 0.270 161 L C -1.661 175.355 176.870 0.243 0.000 0.973 161 L CA -1.037 53.880 54.840 0.127 0.000 0.842 161 L CB 0.726 42.602 42.059 -0.305 0.000 1.239 161 L HN 0.387 nan 8.230 nan 0.000 0.406 162 Y N 4.206 124.517 120.300 0.018 0.000 2.383 162 Y HA 0.459 5.013 4.550 0.007 0.000 0.344 162 Y C -0.522 175.336 175.900 -0.070 0.000 0.986 162 Y CA -0.119 57.847 58.100 -0.223 0.000 1.175 162 Y CB 0.792 38.957 38.460 -0.491 0.000 1.152 162 Y HN 0.651 nan 8.280 nan 0.000 0.511 163 D N 8.754 128.870 120.400 -0.474 0.000 2.441 163 D HA 0.296 4.940 4.640 0.006 0.000 0.231 163 D C -2.155 173.964 176.300 -0.301 0.000 1.073 163 D CA -2.553 51.362 54.000 -0.143 0.000 0.850 163 D CB 1.988 42.957 40.800 0.281 0.000 1.062 163 D HN 0.327 nan 8.370 nan 0.000 0.524 164 P HA -0.062 nan 4.420 nan 0.000 0.222 164 P C 1.005 178.298 177.300 -0.011 0.000 1.147 164 P CA 0.767 63.865 63.100 -0.002 0.000 0.790 164 P CB 0.291 32.074 31.700 0.139 0.000 0.780 165 A N -1.754 121.055 122.820 -0.019 0.000 2.019 165 A HA -0.181 4.142 4.320 0.006 0.000 0.219 165 A C 1.415 178.815 177.584 -0.307 0.000 1.164 165 A CA 1.482 53.421 52.037 -0.164 0.000 0.644 165 A CB -1.452 17.422 19.000 -0.210 0.000 0.805 165 A HN 0.226 nan 8.150 nan 0.000 0.449 166 Y N -1.309 119.009 120.300 0.029 0.000 2.445 166 Y HA 0.217 4.771 4.550 0.006 0.000 0.247 166 Y C 1.013 176.974 175.900 0.102 0.000 1.129 166 Y CA 0.220 58.384 58.100 0.107 0.000 1.251 166 Y CB 0.267 38.835 38.460 0.181 0.000 1.176 166 Y HN 0.182 nan 8.280 nan 0.000 0.522 167 S N 0.597 116.331 115.700 0.057 0.000 3.628 167 S HA 0.020 4.494 4.470 0.006 0.000 0.373 167 S C -0.012 174.575 174.600 -0.023 0.000 0.968 167 S CA 0.462 58.666 58.200 0.006 0.000 1.215 167 S CB -1.667 61.604 63.200 0.117 0.000 0.912 167 S HN 0.651 nan 8.310 nan 0.000 0.495 168 A N 0.043 122.626 122.820 -0.395 0.000 2.586 168 A HA 0.711 5.035 4.320 0.006 0.000 0.291 168 A C -1.345 175.837 177.584 -0.670 0.000 1.062 168 A CA -0.885 50.959 52.037 -0.321 0.000 0.666 168 A CB 0.717 19.617 19.000 -0.168 0.000 1.281 168 A HN 0.269 nan 8.150 nan 0.000 0.421 169 Y N -0.318 119.810 120.300 -0.286 0.000 2.310 169 Y HA 0.655 5.208 4.550 0.005 0.000 0.326 169 Y C -0.315 175.328 175.900 -0.430 0.000 1.151 169 Y CA 0.468 58.497 58.100 -0.119 0.000 1.195 169 Y CB 1.103 39.618 38.460 0.092 0.000 1.210 169 Y HN 0.510 nan 8.280 nan 0.000 0.483 170 F N 1.354 121.570 119.950 0.444 0.000 2.603 170 F HA 0.408 4.938 4.527 0.006 0.000 0.317 170 F C -1.159 174.811 175.800 0.283 0.000 1.066 170 F CA -1.422 56.755 58.000 0.295 0.000 0.941 170 F CB 1.462 40.536 39.000 0.123 0.000 1.291 170 F HN 0.292 nan 8.300 nan 0.000 0.472 171 Y N 3.270 123.504 120.300 -0.111 0.000 2.326 171 Y HA 0.563 5.117 4.550 0.006 0.000 0.329 171 Y C -1.518 174.150 175.900 -0.386 0.000 0.973 171 Y CA -1.151 56.641 58.100 -0.514 0.000 1.162 171 Y CB 0.864 38.622 38.460 -1.169 0.000 1.147 171 Y HN 0.325 nan 8.280 nan 0.000 0.456 172 L N 7.108 127.882 121.223 -0.749 0.000 2.315 172 L HA 0.306 4.650 4.340 0.006 0.000 0.283 172 L C 0.315 176.723 176.870 -0.770 0.000 1.089 172 L CA -0.087 54.422 54.840 -0.551 0.000 0.833 172 L CB 0.561 42.407 42.059 -0.356 0.000 1.170 172 L HN 0.743 nan 8.230 nan 0.000 0.442 173 K N 1.634 121.772 120.400 -0.437 0.000 2.233 173 K HA 0.176 4.500 4.320 0.006 0.000 0.239 173 K C 1.322 177.802 176.600 -0.201 0.000 1.064 173 K CA -0.436 55.692 56.287 -0.266 0.000 0.884 173 K CB 0.519 32.932 32.500 -0.146 0.000 1.166 173 K HN 0.430 nan 8.250 nan 0.000 0.512 174 S N 1.527 117.165 115.700 -0.104 0.000 2.387 174 S HA -0.172 4.302 4.470 0.006 0.000 0.230 174 S C 1.204 175.765 174.600 -0.064 0.000 1.035 174 S CA 1.995 60.152 58.200 -0.072 0.000 1.014 174 S CB -0.410 62.768 63.200 -0.036 0.000 0.836 174 S HN 0.739 nan 8.310 nan 0.000 0.466 175 D N -0.121 120.233 120.400 -0.075 0.000 2.340 175 D HA 0.229 4.872 4.640 0.006 0.000 0.220 175 D C 1.259 177.544 176.300 -0.025 0.000 1.039 175 D CA 0.759 54.723 54.000 -0.060 0.000 0.866 175 D CB -0.516 40.239 40.800 -0.076 0.000 0.913 175 D HN 0.404 nan 8.370 nan 0.000 0.523 176 G N 0.069 108.836 108.800 -0.054 0.000 2.241 176 G HA2 -0.279 3.684 3.960 0.006 0.000 0.244 176 G HA3 -0.279 3.684 3.960 0.006 0.000 0.244 176 G C 0.552 175.373 174.900 -0.131 0.000 0.998 176 G CA 0.498 45.612 45.100 0.024 0.000 0.621 176 G HN 0.820 nan 8.290 nan 0.000 0.519 177 T N -0.440 113.916 114.554 -0.331 0.000 2.904 177 T HA 0.562 4.916 4.350 0.006 0.000 0.290 177 T C 0.524 175.029 174.700 -0.325 0.000 1.018 177 T CA -0.087 61.675 62.100 -0.563 0.000 1.075 177 T CB 1.086 69.580 68.868 -0.624 0.000 0.986 177 T HN 1.271 nan 8.240 nan 0.000 0.523 178 Y N 1.230 121.396 120.300 -0.224 0.000 2.425 178 Y HA 0.548 5.102 4.550 0.006 0.000 0.331 178 Y C 0.434 176.202 175.900 -0.222 0.000 1.157 178 Y CA -1.441 56.568 58.100 -0.152 0.000 1.372 178 Y CB -0.196 38.261 38.460 -0.005 0.000 1.253 178 Y HN 0.919 nan 8.280 nan 0.000 0.536 179 A N 4.403 127.115 122.820 -0.179 0.000 2.540 179 A HA 0.131 4.455 4.320 0.006 0.000 0.239 179 A C 0.064 177.611 177.584 -0.061 0.000 1.061 179 A CA -0.088 51.767 52.037 -0.303 0.000 0.758 179 A CB -0.239 18.271 19.000 -0.816 0.000 0.991 179 A HN 0.945 nan 8.150 nan 0.000 0.502 180 N N 1.777 120.438 118.700 -0.065 0.000 2.478 180 N HA 0.192 4.936 4.740 0.006 0.000 0.291 180 N C -0.968 174.496 175.510 -0.075 0.000 1.090 180 N CA -0.276 52.776 53.050 0.003 0.000 0.911 180 N CB 1.071 39.497 38.487 -0.102 0.000 1.546 180 N HN 0.730 nan 8.380 nan 0.000 0.500 181 Q N 1.018 120.752 119.800 -0.110 0.000 2.435 181 Q HA -0.244 4.100 4.340 0.006 0.000 0.312 181 Q C -0.995 174.940 176.000 -0.108 0.000 1.333 181 Q CA 1.426 57.162 55.803 -0.112 0.000 0.883 181 Q CB -1.324 27.398 28.738 -0.026 0.000 1.170 181 Q HN 0.816 nan 8.270 nan 0.000 0.443 182 E N -1.845 118.130 120.200 -0.376 0.000 2.416 182 E HA 0.451 4.805 4.350 0.006 0.000 0.280 182 E C -1.319 175.198 176.600 -0.138 0.000 1.055 182 E CA -1.086 55.273 56.400 -0.069 0.000 0.825 182 E CB 0.601 30.339 29.700 0.063 0.000 1.312 182 E HN 0.129 nan 8.360 nan 0.000 0.452 183 W N 0.910 122.366 121.300 0.261 0.000 2.251 183 W HA 0.330 4.994 4.660 0.006 0.000 0.329 183 W C 0.153 176.889 176.519 0.362 0.000 1.234 183 W CA 0.019 57.594 57.345 0.383 0.000 1.228 183 W CB 1.127 30.822 29.460 0.391 0.000 1.135 183 W HN 0.243 nan 8.180 nan 0.000 0.576 184 Q N 2.340 122.522 119.800 0.636 0.000 2.331 184 Q HA 0.219 4.563 4.340 0.006 0.000 0.272 184 Q C -1.096 174.900 176.000 -0.007 0.000 1.062 184 Q CA -1.157 54.799 55.803 0.255 0.000 0.806 184 Q CB 2.581 31.347 28.738 0.048 0.000 1.312 184 Q HN 0.446 nan 8.270 nan 0.000 0.431 185 K N 1.995 122.068 120.400 -0.545 0.000 2.262 185 K HA 0.484 4.808 4.320 0.006 0.000 0.282 185 K C -1.067 175.255 176.600 -0.463 0.000 1.066 185 K CA -0.269 55.450 56.287 -0.947 0.000 0.901 185 K CB 0.664 32.276 32.500 -1.481 0.000 1.089 185 K HN 0.327 nan 8.250 nan 0.000 0.476 186 V N 2.907 122.678 119.914 -0.239 0.000 2.577 186 V HA 0.350 4.474 4.120 0.006 0.000 0.303 186 V C 0.549 176.668 176.094 0.042 0.000 1.042 186 V CA -0.569 61.622 62.300 -0.181 0.000 0.872 186 V CB 1.490 33.046 31.823 -0.446 0.000 0.998 186 V HN 1.027 nan 8.190 nan 0.000 0.423 187 G N 3.273 112.078 108.800 0.008 0.000 2.395 187 G HA2 0.077 4.041 3.960 0.006 0.000 0.300 187 G HA3 0.077 4.041 3.960 0.006 0.000 0.300 187 G C 1.230 176.147 174.900 0.029 0.000 0.998 187 G CA 0.967 46.097 45.100 0.050 0.000 1.046 187 G HN 2.451 nan 8.290 nan 0.000 0.513 188 G N -1.726 107.044 108.800 -0.050 0.000 2.179 188 G HA2 -0.260 3.703 3.960 0.006 0.000 0.260 188 G HA3 -0.260 3.703 3.960 0.006 0.000 0.260 188 G C 0.317 175.169 174.900 -0.080 0.000 0.977 188 G CA 1.214 46.278 45.100 -0.061 0.000 0.641 188 G HN 1.059 nan 8.290 nan 0.000 0.533 189 K N -1.285 119.051 120.400 -0.106 0.000 2.395 189 K HA 0.561 4.884 4.320 0.006 0.000 0.247 189 K C -1.082 175.315 176.600 -0.339 0.000 0.973 189 K CA -0.973 55.224 56.287 -0.150 0.000 0.828 189 K CB 1.596 34.016 32.500 -0.133 0.000 1.272 189 K HN 0.075 nan 8.250 nan 0.000 0.439 190 W N 1.165 122.315 121.300 -0.250 0.000 2.469 190 W HA 0.381 5.045 4.660 0.007 0.000 0.320 190 W C -0.577 175.768 176.519 -0.290 0.000 1.086 190 W CA -0.111 57.176 57.345 -0.097 0.000 1.211 190 W CB 0.733 30.156 29.460 -0.060 0.000 1.298 190 W HN 0.405 nan 8.180 nan 0.000 0.525 191 Y N 1.759 122.317 120.300 0.430 0.000 2.512 191 Y HA 0.386 4.940 4.550 0.006 0.000 0.348 191 Y C -0.948 174.861 175.900 -0.151 0.000 0.990 191 Y CA -1.530 56.613 58.100 0.072 0.000 1.033 191 Y CB 1.711 40.152 38.460 -0.032 0.000 1.259 191 Y HN 0.311 nan 8.280 nan 0.000 0.461 192 Y N 2.219 122.143 120.300 -0.627 0.000 2.393 192 Y HA 0.675 5.229 4.550 0.006 0.000 0.341 192 Y C -1.860 173.514 175.900 -0.877 0.000 0.988 192 Y CA -1.922 55.625 58.100 -0.921 0.000 1.078 192 Y CB 0.924 38.579 38.460 -1.341 0.000 1.203 192 Y HN 0.468 nan 8.280 nan 0.000 0.453 193 F N 4.895 124.236 119.950 -1.014 0.000 2.467 193 F HA 0.522 5.053 4.527 0.006 0.000 0.336 193 F C 0.085 175.484 175.800 -0.667 0.000 1.123 193 F CA -0.931 56.749 58.000 -0.533 0.000 0.964 193 F CB 1.605 40.462 39.000 -0.238 0.000 1.136 193 F HN 0.352 nan 8.300 nan 0.000 0.447 194 K N 1.121 121.479 120.400 -0.070 0.000 2.440 194 K HA 0.299 4.623 4.320 0.006 0.000 0.252 194 K C -0.159 176.499 176.600 0.097 0.000 1.044 194 K CA -1.097 55.232 56.287 0.069 0.000 0.962 194 K CB 0.564 33.165 32.500 0.168 0.000 1.269 194 K HN 0.462 nan 8.250 nan 0.000 0.505 195 K N 0.073 120.510 120.400 0.062 0.000 2.436 195 K HA -0.125 4.199 4.320 0.006 0.000 0.275 195 K C -0.718 175.943 176.600 0.101 0.000 0.999 195 K CA 0.497 56.715 56.287 -0.114 0.000 0.980 195 K CB 0.104 32.433 32.500 -0.286 0.000 0.919 195 K HN 0.611 nan 8.250 nan 0.000 0.484 196 W N 1.760 123.192 121.300 0.219 0.000 2.303 196 W HA -0.260 4.404 4.660 0.006 0.000 0.267 196 W C 1.024 177.485 176.519 -0.095 0.000 1.054 196 W CA 0.209 57.615 57.345 0.103 0.000 0.501 196 W CB -1.986 27.572 29.460 0.163 0.000 2.076 196 W HN 1.010 nan 8.180 nan 0.000 1.317 197 G N -1.984 107.018 108.800 0.338 0.000 2.176 197 G HA2 -0.385 3.578 3.960 0.006 0.000 0.253 197 G HA3 -0.385 3.578 3.960 0.006 0.000 0.253 197 G C -0.077 175.019 174.900 0.327 0.000 0.979 197 G CA -0.042 45.269 45.100 0.352 0.000 0.641 197 G HN 0.412 nan 8.290 nan 0.000 0.530 198 Y N 0.585 121.001 120.300 0.193 0.000 2.650 198 Y HA 0.309 4.863 4.550 0.006 0.000 0.331 198 Y C 1.433 177.336 175.900 0.004 0.000 1.165 198 Y CA 0.165 58.221 58.100 -0.074 0.000 1.473 198 Y CB 0.477 38.926 38.460 -0.018 0.000 1.224 198 Y HN 0.325 nan 8.280 nan 0.000 0.533 199 M N 4.165 123.814 119.600 0.081 0.000 2.269 199 M HA 0.230 4.713 4.480 0.006 0.000 0.350 199 M C 0.072 176.333 176.300 -0.064 0.000 1.429 199 M CA -0.176 55.089 55.300 -0.058 0.000 1.063 199 M CB 0.180 32.838 32.600 0.097 0.000 1.841 199 M HN 0.805 nan 8.290 nan 0.000 0.455 200 A N 6.734 129.455 122.820 -0.165 0.000 2.462 200 A HA 0.522 4.846 4.320 0.006 0.000 0.243 200 A C -0.314 177.192 177.584 -0.129 0.000 1.076 200 A CA -0.218 51.760 52.037 -0.099 0.000 0.773 200 A CB 0.308 19.259 19.000 -0.082 0.000 1.010 200 A HN 0.974 nan 8.150 nan 0.000 0.493 201 R N 1.610 122.033 120.500 -0.129 0.000 2.604 201 R HA 0.408 4.752 4.340 0.006 0.000 0.261 201 R C -0.864 175.324 176.300 -0.187 0.000 1.080 201 R CA -0.881 55.121 56.100 -0.163 0.000 0.917 201 R CB 0.612 30.868 30.300 -0.073 0.000 1.252 201 R HN 0.595 nan 8.270 nan 0.000 0.456 202 N N 1.189 119.716 118.700 -0.288 0.000 2.727 202 N HA -0.219 4.525 4.740 0.006 0.000 0.249 202 N C -1.181 174.202 175.510 -0.211 0.000 1.048 202 N CA 2.071 55.006 53.050 -0.191 0.000 0.714 202 N CB -0.765 37.732 38.487 0.016 0.000 0.959 202 N HN 0.860 nan 8.380 nan 0.000 0.544 203 E N -2.034 117.800 120.200 -0.610 0.000 2.401 203 E HA 0.399 4.753 4.350 0.006 0.000 0.280 203 E C -1.277 175.054 176.600 -0.448 0.000 1.039 203 E CA -0.968 55.271 56.400 -0.269 0.000 0.814 203 E CB 0.619 30.276 29.700 -0.072 0.000 1.275 203 E HN 0.049 nan 8.360 nan 0.000 0.448 204 W N 0.948 122.248 121.300 -0.000 0.000 2.313 204 W HA 0.376 5.041 4.660 0.007 0.000 0.328 204 W C 0.001 176.497 176.519 -0.039 0.000 1.197 204 W CA 0.125 57.509 57.345 0.066 0.000 1.235 204 W CB 1.263 30.803 29.460 0.134 0.000 1.158 204 W HN 0.512 nan 8.180 nan 0.000 0.578 205 Q N 2.275 122.210 119.800 0.226 0.000 2.414 205 Q HA 0.467 4.811 4.340 0.006 0.000 0.256 205 Q C 0.397 176.560 176.000 0.271 0.000 0.974 205 Q CA 0.246 56.054 55.803 0.008 0.000 0.723 205 Q CB 1.007 29.432 28.738 -0.523 0.000 1.281 205 Q HN 0.730 nan 8.270 nan 0.000 0.470 206 G N 3.932 112.859 108.800 0.211 0.000 2.622 206 G HA2 -0.406 3.558 3.960 0.006 0.000 0.307 206 G HA3 -0.406 3.558 3.960 0.006 0.000 0.307 206 G C 0.512 175.580 174.900 0.279 0.000 1.226 206 G CA 0.391 45.628 45.100 0.229 0.000 0.997 206 G HN 0.657 nan 8.290 nan 0.000 0.551 207 N N 0.797 119.602 118.700 0.174 0.000 2.461 207 N HA 0.168 4.912 4.740 0.006 0.000 0.188 207 N C -0.075 175.428 175.510 -0.012 0.000 1.134 207 N CA 0.681 53.720 53.050 -0.018 0.000 0.878 207 N CB 0.015 38.307 38.487 -0.325 0.000 0.972 207 N HN 0.504 nan 8.380 nan 0.000 0.456 208 Y N -0.792 119.793 120.300 0.476 0.000 2.446 208 Y HA 0.360 4.913 4.550 0.006 0.000 0.338 208 Y C -0.538 175.471 175.900 0.181 0.000 1.055 208 Y CA -1.181 57.121 58.100 0.336 0.000 1.101 208 Y CB 1.110 39.749 38.460 0.299 0.000 1.221 208 Y HN -0.089 nan 8.280 nan 0.000 0.460 209 Y N 3.188 123.324 120.300 -0.272 0.000 2.331 209 Y HA 0.515 5.069 4.550 0.006 0.000 0.334 209 Y C -1.628 173.993 175.900 -0.464 0.000 0.960 209 Y CA -1.309 56.327 58.100 -0.773 0.000 1.130 209 Y CB 0.855 38.486 38.460 -1.380 0.000 1.164 209 Y HN 0.417 nan 8.280 nan 0.000 0.458 210 L N 6.721 127.383 121.223 -0.934 0.000 2.265 210 L HA 0.285 4.629 4.340 0.006 0.000 0.288 210 L C 0.849 177.217 176.870 -0.837 0.000 1.058 210 L CA -0.319 54.135 54.840 -0.643 0.000 0.809 210 L CB 0.465 42.278 42.059 -0.410 0.000 1.179 210 L HN 0.849 nan 8.230 nan 0.000 0.429 211 T N -0.413 113.880 114.554 -0.434 0.000 2.689 211 T HA 0.245 4.599 4.350 0.006 0.000 0.308 211 T C 1.518 176.123 174.700 -0.157 0.000 1.021 211 T CA 0.032 62.011 62.100 -0.202 0.000 0.973 211 T CB 0.707 69.531 68.868 -0.073 0.000 1.113 211 T HN 0.668 nan 8.240 nan 0.000 0.522 212 G N 0.126 108.893 108.800 -0.055 0.000 2.462 212 G HA2 -0.191 3.773 3.960 0.006 0.000 0.220 212 G HA3 -0.191 3.773 3.960 0.006 0.000 0.220 212 G C 1.681 176.543 174.900 -0.063 0.000 1.121 212 G CA 0.966 46.042 45.100 -0.041 0.000 0.758 212 G HN 1.013 nan 8.290 nan 0.000 0.559 213 S N -0.742 114.912 115.700 -0.077 0.000 2.603 213 S HA 0.365 4.839 4.470 0.006 0.000 0.220 213 S C 1.954 176.500 174.600 -0.090 0.000 0.967 213 S CA 0.873 59.008 58.200 -0.109 0.000 0.920 213 S CB -0.049 63.100 63.200 -0.085 0.000 0.773 213 S HN 1.506 nan 8.310 nan 0.000 0.529 214 G N 0.910 109.669 108.800 -0.070 0.000 2.268 214 G HA2 -0.187 3.777 3.960 0.006 0.000 0.240 214 G HA3 -0.187 3.777 3.960 0.006 0.000 0.240 214 G C 0.354 175.212 174.900 -0.069 0.000 1.010 214 G CA -0.063 45.042 45.100 0.009 0.000 0.618 214 G HN 1.425 nan 8.290 nan 0.000 0.516 215 A N 1.257 123.965 122.820 -0.187 0.000 2.477 215 A HA 0.612 4.936 4.320 0.006 0.000 0.246 215 A C 0.808 178.210 177.584 -0.304 0.000 1.078 215 A CA 0.839 52.574 52.037 -0.502 0.000 0.770 215 A CB 0.189 19.010 19.000 -0.299 0.000 1.011 215 A HN 1.368 nan 8.150 nan 0.000 0.494 216 M N 3.321 122.778 119.600 -0.238 0.000 2.260 216 M HA 0.325 4.809 4.480 0.006 0.000 0.348 216 M C 0.572 176.770 176.300 -0.170 0.000 1.342 216 M CA 0.007 55.249 55.300 -0.096 0.000 1.040 216 M CB 0.215 32.865 32.600 0.085 0.000 1.810 216 M HN 0.840 nan 8.290 nan 0.000 0.453 217 A N 3.953 126.586 122.820 -0.311 0.000 2.488 217 A HA 0.324 4.648 4.320 0.006 0.000 0.249 217 A C 0.782 178.183 177.584 -0.305 0.000 1.083 217 A CA 0.212 51.997 52.037 -0.420 0.000 0.768 217 A CB -0.215 18.226 19.000 -0.931 0.000 1.017 217 A HN 0.954 nan 8.150 nan 0.000 0.496 218 T N -1.480 113.011 114.554 -0.106 0.000 3.111 218 T HA 0.262 4.616 4.350 0.006 0.000 0.284 218 T C 0.203 174.964 174.700 0.102 0.000 0.983 218 T CA 0.363 62.475 62.100 0.022 0.000 0.900 218 T CB 0.164 69.050 68.868 0.030 0.000 1.132 218 T HN 0.576 nan 8.240 nan 0.000 0.531 219 D N 1.130 121.612 120.400 0.137 0.000 3.127 219 D HA 0.379 5.023 4.640 0.006 0.000 0.177 219 D C -0.590 175.888 176.300 0.296 0.000 1.288 219 D CA -0.040 54.064 54.000 0.172 0.000 1.529 219 D CB 1.021 41.886 40.800 0.108 0.000 1.196 219 D HN 0.385 nan 8.370 nan 0.000 0.174 220 E N -0.146 120.215 120.200 0.268 0.000 2.356 220 E HA 0.583 4.937 4.350 0.006 0.000 0.275 220 E C -1.328 175.448 176.600 0.292 0.000 0.904 220 E CA -0.794 55.786 56.400 0.300 0.000 0.757 220 E CB 3.354 33.149 29.700 0.158 0.000 1.232 220 E HN -0.050 nan 8.360 nan 0.000 0.442 221 V N 2.882 123.008 119.914 0.354 0.000 2.577 221 V HA 0.338 4.461 4.120 0.006 0.000 0.303 221 V C -0.666 175.567 176.094 0.232 0.000 1.042 221 V CA -0.837 61.600 62.300 0.229 0.000 0.872 221 V CB 1.685 33.569 31.823 0.101 0.000 0.998 221 V HN 0.580 nan 8.190 nan 0.000 0.423 222 I N 6.723 127.393 120.570 0.166 0.000 2.297 222 I HA 0.592 4.766 4.170 0.006 0.000 0.291 222 I C -0.069 176.144 176.117 0.161 0.000 1.033 222 I CA 0.119 61.517 61.300 0.162 0.000 1.253 222 I CB 0.776 38.846 38.000 0.117 0.000 1.396 222 I HN 0.797 nan 8.210 nan 0.000 0.476 223 M N 3.955 123.688 119.600 0.223 0.000 2.773 223 M HA 0.477 4.961 4.480 0.006 0.000 0.270 223 M C -0.884 175.576 176.300 0.267 0.000 1.238 223 M CA -0.628 54.789 55.300 0.194 0.000 0.832 223 M CB 2.422 35.076 32.600 0.089 0.000 1.672 223 M HN 0.275 nan 8.290 nan 0.000 0.480 224 D N 0.394 120.920 120.400 0.210 0.000 2.811 224 D HA -0.157 4.487 4.640 0.006 0.000 0.231 224 D C 0.997 177.378 176.300 0.136 0.000 1.157 224 D CA 2.158 56.273 54.000 0.192 0.000 0.716 224 D CB -1.831 39.121 40.800 0.253 0.000 1.077 224 D HN 1.473 nan 8.370 nan 0.000 0.428 225 G N -1.206 107.660 108.800 0.110 0.000 2.225 225 G HA2 0.016 3.980 3.960 0.006 0.000 0.267 225 G HA3 0.016 3.980 3.960 0.006 0.000 0.267 225 G C 0.306 175.208 174.900 0.004 0.000 1.024 225 G CA 0.900 46.031 45.100 0.052 0.000 0.784 225 G HN 1.338 nan 8.290 nan 0.000 0.507 226 A N -1.018 121.810 122.820 0.014 0.000 2.556 226 A HA 0.903 5.226 4.320 0.006 0.000 0.294 226 A C -0.085 177.442 177.584 -0.095 0.000 1.091 226 A CA -0.167 51.800 52.037 -0.117 0.000 0.704 226 A CB 1.288 20.112 19.000 -0.294 0.000 1.300 226 A HN 0.837 nan 8.150 nan 0.000 0.406 227 R N 0.980 121.369 120.500 -0.185 0.000 2.295 227 R HA 0.550 4.894 4.340 0.006 0.000 0.324 227 R C -1.853 174.304 176.300 -0.239 0.000 0.968 227 R CA -0.229 55.814 56.100 -0.094 0.000 0.837 227 R CB 0.560 30.819 30.300 -0.068 0.000 1.133 227 R HN 0.695 nan 8.270 nan 0.000 0.450 228 Y N 4.843 125.105 120.300 -0.064 0.000 2.328 228 Y HA 0.393 4.947 4.550 0.006 0.000 0.337 228 Y C 0.188 175.891 175.900 -0.328 0.000 1.008 228 Y CA -0.651 57.318 58.100 -0.220 0.000 1.129 228 Y CB 1.543 39.892 38.460 -0.186 0.000 1.185 228 Y HN 0.385 nan 8.280 nan 0.000 0.476 229 I N 4.559 124.943 120.570 -0.311 0.000 2.378 229 I HA 0.357 4.531 4.170 0.006 0.000 0.291 229 I C -1.056 174.845 176.117 -0.361 0.000 0.992 229 I CA -0.513 60.668 61.300 -0.199 0.000 1.154 229 I CB 0.978 38.915 38.000 -0.104 0.000 1.315 229 I HN 0.396 nan 8.210 nan 0.000 0.448 230 F N 3.925 123.918 119.950 0.070 0.000 2.522 230 F HA 0.690 5.221 4.527 0.007 0.000 0.324 230 F C 0.702 176.520 175.800 0.030 0.000 1.077 230 F CA -0.733 57.300 58.000 0.055 0.000 0.944 230 F CB 1.548 40.584 39.000 0.060 0.000 1.175 230 F HN 0.420 nan 8.300 nan 0.000 0.468 231 A N 1.209 124.145 122.820 0.194 0.000 2.406 231 A HA 0.484 4.808 4.320 0.006 0.000 0.243 231 A C 1.303 178.963 177.584 0.125 0.000 1.082 231 A CA 0.237 52.343 52.037 0.115 0.000 0.786 231 A CB -0.145 18.893 19.000 0.063 0.000 1.029 231 A HN 1.077 nan 8.150 nan 0.000 0.495 232 A N 0.617 123.486 122.820 0.081 0.000 2.024 232 A HA -0.061 4.263 4.320 0.006 0.000 0.220 232 A C 2.091 179.709 177.584 0.057 0.000 1.164 232 A CA 2.234 54.312 52.037 0.068 0.000 0.643 232 A CB -0.852 18.178 19.000 0.051 0.000 0.806 232 A HN 1.581 nan 8.150 nan 0.000 0.451 233 S N -2.636 113.091 115.700 0.045 0.000 2.593 233 S HA 0.410 4.884 4.470 0.006 0.000 0.217 233 S C 1.407 176.025 174.600 0.029 0.000 0.966 233 S CA 0.950 59.153 58.200 0.004 0.000 0.914 233 S CB 0.072 63.261 63.200 -0.017 0.000 0.776 233 S HN 1.776 nan 8.310 nan 0.000 0.523 234 G N 1.749 110.614 108.800 0.108 0.000 2.284 234 G HA2 -0.248 3.716 3.960 0.006 0.000 0.216 234 G HA3 -0.248 3.716 3.960 0.006 0.000 0.216 234 G C -0.065 174.953 174.900 0.197 0.000 1.009 234 G CA -0.074 45.144 45.100 0.197 0.000 0.625 234 G HN 0.764 nan 8.290 nan 0.000 0.501 235 E N 2.267 122.471 120.200 0.006 0.000 2.384 235 E HA 0.362 4.716 4.350 0.006 0.000 0.266 235 E C 0.313 176.959 176.600 0.077 0.000 1.012 235 E CA -0.635 55.617 56.400 -0.247 0.000 0.901 235 E CB 1.596 31.133 29.700 -0.271 0.000 0.967 235 E HN 0.650 nan 8.360 nan 0.000 0.435 236 L N 2.957 124.246 121.223 0.110 0.000 2.499 236 L HA -0.016 4.328 4.340 0.006 0.000 0.273 236 L C 0.912 177.733 176.870 -0.081 0.000 1.195 236 L CA 0.785 55.620 54.840 -0.009 0.000 0.882 236 L CB 0.314 42.426 42.059 0.088 0.000 1.133 236 L HN 0.627 nan 8.230 nan 0.000 0.483 237 K N 2.695 123.012 120.400 -0.138 0.000 2.329 237 K HA 0.230 4.553 4.320 0.006 0.000 0.198 237 K C -0.134 176.397 176.600 -0.115 0.000 1.085 237 K CA 0.227 56.455 56.287 -0.097 0.000 0.961 237 K CB 0.644 33.103 32.500 -0.067 0.000 0.971 237 K HN 0.716 nan 8.250 nan 0.000 0.502 238 E N 0.687 120.792 120.200 -0.159 0.000 2.375 238 E HA 0.184 4.537 4.350 0.006 0.000 0.280 238 E C -1.964 174.505 176.600 -0.218 0.000 0.972 238 E CA -0.635 55.670 56.400 -0.158 0.000 0.782 238 E CB 2.011 31.634 29.700 -0.130 0.000 1.229 238 E HN -0.131 nan 8.360 nan 0.000 0.439 239 K N 3.354 123.607 120.400 -0.246 0.000 2.426 239 K HA 0.426 4.750 4.320 0.006 0.000 0.254 239 K C -1.465 174.948 176.600 -0.312 0.000 0.936 239 K CA -0.655 55.386 56.287 -0.411 0.000 0.801 239 K CB 1.214 33.410 32.500 -0.507 0.000 1.139 239 K HN 0.357 nan 8.250 nan 0.000 0.424 240 K N 3.204 123.419 120.400 -0.309 0.000 2.413 240 K HA 0.228 4.551 4.320 0.006 0.000 0.257 240 K C -1.203 175.273 176.600 -0.206 0.000 0.946 240 K CA -0.988 55.175 56.287 -0.208 0.000 0.823 240 K CB 1.514 33.921 32.500 -0.154 0.000 1.109 240 K HN 0.554 nan 8.250 nan 0.000 0.427 241 D N 2.595 122.895 120.400 -0.167 0.000 2.414 241 D HA 0.194 4.838 4.640 0.006 0.000 0.242 241 D C -0.081 176.149 176.300 -0.118 0.000 1.129 241 D CA 0.370 54.288 54.000 -0.136 0.000 0.885 241 D CB 0.755 41.491 40.800 -0.107 0.000 1.198 241 D HN 0.266 nan 8.370 nan 0.000 0.437 242 L N 1.673 122.834 121.223 -0.103 0.000 2.327 242 L HA 0.400 4.744 4.340 0.006 0.000 0.258 242 L C 0.056 176.864 176.870 -0.103 0.000 1.024 242 L CA -0.911 53.865 54.840 -0.107 0.000 0.825 242 L CB 1.658 43.663 42.059 -0.090 0.000 1.386 242 L HN 0.165 nan 8.230 nan 0.000 0.417 243 N N 1.223 119.834 118.700 -0.148 0.000 2.813 243 N HA 0.390 5.134 4.740 0.006 0.000 0.282 243 N C -0.995 174.388 175.510 -0.212 0.000 1.748 243 N CA -0.373 52.587 53.050 -0.149 0.000 0.860 243 N CB 0.609 38.999 38.487 -0.162 0.000 1.204 243 N HN 0.426 nan 8.380 nan 0.000 0.490 244 V N -1.355 118.472 119.914 -0.144 0.000 3.302 244 V HA 1.029 5.152 4.120 0.006 0.000 0.304 244 V C 1.218 177.223 176.094 -0.147 0.000 1.209 244 V CA 0.002 62.206 62.300 -0.161 0.000 1.032 244 V CB 0.754 32.487 31.823 -0.150 0.000 1.219 244 V HN 0.502 nan 8.190 nan 0.000 0.469 245 G N -0.779 107.787 108.800 -0.391 0.000 2.525 245 G HA2 -0.250 3.714 3.960 0.006 0.000 0.248 245 G HA3 -0.250 3.714 3.960 0.006 0.000 0.248 245 G C -0.839 173.845 174.900 -0.360 0.000 1.238 245 G CA 0.121 44.951 45.100 -0.451 0.000 0.926 245 G HN 1.282 nan 8.290 nan 0.000 0.574 246 W N 0.967 122.385 121.300 0.196 0.000 2.437 246 W HA 0.496 5.160 4.660 0.006 0.000 0.312 246 W C 0.751 177.383 176.519 0.188 0.000 1.242 246 W CA 0.252 57.752 57.345 0.260 0.000 1.340 246 W CB 1.105 30.738 29.460 0.288 0.000 1.327 246 W HN 0.813 nan 8.180 nan 0.000 0.476 247 V N 1.337 121.472 119.914 0.368 0.000 2.656 247 V HA 0.498 4.622 4.120 0.006 0.000 0.307 247 V C -0.906 175.333 176.094 0.241 0.000 1.051 247 V CA -1.298 61.187 62.300 0.308 0.000 0.893 247 V CB 1.469 33.446 31.823 0.257 0.000 0.999 247 V HN 0.464 nan 8.190 nan 0.000 0.426 248 H N 4.383 123.598 119.070 0.242 0.000 2.640 248 H HA 0.694 5.254 4.556 0.006 0.000 0.297 248 H C 0.045 175.491 175.328 0.196 0.000 1.073 248 H CA 0.003 56.170 56.048 0.198 0.000 1.305 248 H CB 0.849 30.692 29.762 0.134 0.000 1.404 248 H HN 0.797 nan 8.280 nan 0.000 0.459 249 R N 2.601 123.296 120.500 0.325 0.000 2.575 249 R HA 0.153 4.497 4.340 0.006 0.000 0.293 249 R C -0.991 175.474 176.300 0.276 0.000 0.983 249 R CA -0.625 55.642 56.100 0.279 0.000 0.887 249 R CB 0.903 31.370 30.300 0.278 0.000 1.184 249 R HN 0.740 nan 8.270 nan 0.000 0.445 250 D N 3.319 123.827 120.400 0.179 0.000 2.692 250 D HA -0.201 4.443 4.640 0.006 0.000 0.233 250 D C 0.742 177.134 176.300 0.153 0.000 1.172 250 D CA 1.972 56.060 54.000 0.147 0.000 0.636 250 D CB -0.906 39.973 40.800 0.131 0.000 1.028 250 D HN 1.066 nan 8.370 nan 0.000 0.419 251 G N -0.785 108.104 108.800 0.148 0.000 2.179 251 G HA2 -0.357 3.607 3.960 0.006 0.000 0.260 251 G HA3 -0.357 3.607 3.960 0.006 0.000 0.260 251 G C 0.339 175.307 174.900 0.114 0.000 0.977 251 G CA 0.918 46.093 45.100 0.124 0.000 0.641 251 G HN 0.545 nan 8.290 nan 0.000 0.533 252 K N -0.840 119.619 120.400 0.099 0.000 2.444 252 K HA 0.656 4.980 4.320 0.006 0.000 0.252 252 K C -0.188 176.251 176.600 -0.269 0.000 0.993 252 K CA -1.042 55.184 56.287 -0.103 0.000 0.847 252 K CB 1.983 34.331 32.500 -0.254 0.000 1.340 252 K HN 0.126 nan 8.250 nan 0.000 0.446 253 R N 1.776 121.984 120.500 -0.486 0.000 2.393 253 R HA 0.367 4.711 4.340 0.006 0.000 0.310 253 R C -1.353 174.611 176.300 -0.559 0.000 0.968 253 R CA -0.311 55.461 56.100 -0.548 0.000 0.867 253 R CB 0.622 30.592 30.300 -0.549 0.000 1.124 253 R HN 0.545 nan 8.270 nan 0.000 0.450 254 Y N 2.308 122.640 120.300 0.052 0.000 2.605 254 Y HA 0.415 4.969 4.550 0.006 0.000 0.343 254 Y C -0.833 174.997 175.900 -0.116 0.000 1.036 254 Y CA -0.946 57.128 58.100 -0.043 0.000 1.065 254 Y CB 1.535 39.870 38.460 -0.208 0.000 1.288 254 Y HN 0.469 nan 8.280 nan 0.000 0.481 255 F N 2.085 121.759 119.950 -0.459 0.000 2.444 255 F HA 0.656 5.187 4.527 0.007 0.000 0.342 255 F C -1.733 173.615 175.800 -0.754 0.000 1.121 255 F CA -1.430 56.047 58.000 -0.870 0.000 0.997 255 F CB 0.505 38.616 39.000 -1.482 0.000 1.130 255 F HN 0.260 nan 8.300 nan 0.000 0.454 256 F N 5.412 124.697 119.950 -1.109 0.000 2.444 256 F HA 0.313 4.844 4.527 0.006 0.000 0.342 256 F C 0.205 175.367 175.800 -1.062 0.000 1.121 256 F CA -0.927 56.605 58.000 -0.780 0.000 0.997 256 F CB 1.026 39.751 39.000 -0.458 0.000 1.130 256 F HN 0.555 nan 8.300 nan 0.000 0.454 257 N N 1.274 119.743 118.700 -0.384 0.000 2.294 257 N HA 0.018 4.762 4.740 0.006 0.000 0.248 257 N C 0.352 175.824 175.510 -0.063 0.000 1.300 257 N CA -0.293 52.688 53.050 -0.115 0.000 0.925 257 N CB 0.333 38.979 38.487 0.266 0.000 1.188 257 N HN 0.378 nan 8.380 nan 0.000 0.512 258 N N -0.706 118.027 118.700 0.056 0.000 2.550 258 N HA -0.021 4.723 4.740 0.006 0.000 0.186 258 N C 0.457 175.988 175.510 0.035 0.000 1.110 258 N CA 0.372 53.448 53.050 0.043 0.000 0.912 258 N CB -0.157 38.393 38.487 0.105 0.000 0.968 258 N HN 0.513 nan 8.380 nan 0.000 0.448 259 R N 0.780 121.303 120.500 0.040 0.000 2.320 259 R HA 0.109 4.453 4.340 0.006 0.000 0.211 259 R C -0.258 176.041 176.300 -0.001 0.000 0.931 259 R CA 0.032 56.142 56.100 0.018 0.000 1.071 259 R CB 0.108 30.419 30.300 0.019 0.000 1.025 259 R HN 0.230 nan 8.270 nan 0.000 0.495 260 E N 0.282 120.479 120.200 -0.005 0.000 2.868 260 E HA -0.199 4.154 4.350 0.006 0.000 0.278 260 E C -1.057 175.615 176.600 0.120 0.000 1.009 260 E CA 0.663 57.056 56.400 -0.012 0.000 0.856 260 E CB -1.161 28.483 29.700 -0.092 0.000 1.428 260 E HN 0.493 nan 8.360 nan 0.000 0.423 261 E N 1.072 121.343 120.200 0.117 0.000 2.175 261 E HA 0.259 4.613 4.350 0.006 0.000 0.278 261 E C -0.116 176.476 176.600 -0.014 0.000 0.969 261 E CA -0.464 55.985 56.400 0.081 0.000 0.796 261 E CB 1.371 31.066 29.700 -0.009 0.000 1.104 261 E HN 0.134 nan 8.360 nan 0.000 0.395 262 Q N 2.267 121.969 119.800 -0.165 0.000 2.311 262 Q HA 0.128 4.472 4.340 0.006 0.000 0.272 262 Q C -1.045 174.745 176.000 -0.351 0.000 1.012 262 Q CA -0.127 55.286 55.803 -0.649 0.000 0.891 262 Q CB 0.712 29.089 28.738 -0.602 0.000 1.201 262 Q HN 0.304 nan 8.270 nan 0.000 0.391 263 V N 5.136 124.849 119.914 -0.335 0.000 2.357 263 V HA 0.601 4.725 4.120 0.006 0.000 0.284 263 V C 0.680 176.666 176.094 -0.179 0.000 1.018 263 V CA 0.421 62.575 62.300 -0.243 0.000 0.841 263 V CB 0.290 32.053 31.823 -0.100 0.000 0.991 263 V HN 1.134 nan 8.190 nan 0.000 0.437 264 G N 5.006 113.730 108.800 -0.126 0.000 2.593 264 G HA2 -0.115 3.849 3.960 0.006 0.000 0.237 264 G HA3 -0.115 3.849 3.960 0.006 0.000 0.237 264 G C 0.048 175.005 174.900 0.094 0.000 1.312 264 G CA 0.132 45.288 45.100 0.094 0.000 0.896 264 G HN 1.300 nan 8.290 nan 0.000 0.574 265 T N -3.264 111.390 114.554 0.167 0.000 2.768 265 T HA 0.677 5.031 4.350 0.006 0.000 0.268 265 T C 1.550 176.316 174.700 0.110 0.000 0.969 265 T CA 0.737 62.933 62.100 0.161 0.000 1.008 265 T CB 1.491 70.450 68.868 0.151 0.000 1.371 265 T HN 1.368 nan 8.240 nan 0.000 0.587 266 E N -0.092 120.066 120.200 -0.071 0.000 2.331 266 E HA -0.222 4.132 4.350 0.006 0.000 0.199 266 E C 0.890 177.270 176.600 -0.367 0.000 1.008 266 E CA 1.137 57.247 56.400 -0.483 0.000 0.843 266 E CB -0.462 28.900 29.700 -0.563 0.000 0.761 266 E HN 0.672 nan 8.360 nan 0.000 0.507 267 H N 0.588 119.702 119.070 0.073 0.000 2.529 267 H HA 0.383 4.943 4.556 0.006 0.000 0.277 267 H C 0.401 175.849 175.328 0.200 0.000 1.004 267 H CA 0.263 56.379 56.048 0.114 0.000 1.167 267 H CB 0.007 29.837 29.762 0.112 0.000 1.445 267 H HN 0.227 nan 8.280 nan 0.000 0.554 268 A N 1.817 124.825 122.820 0.313 0.000 2.546 268 A HA 0.117 4.441 4.320 0.006 0.000 0.243 268 A C 0.405 178.305 177.584 0.527 0.000 1.063 268 A CA 0.237 52.534 52.037 0.434 0.000 0.757 268 A CB 0.205 19.432 19.000 0.378 0.000 0.991 268 A HN 0.287 nan 8.150 nan 0.000 0.503 269 K N 1.474 122.195 120.400 0.534 0.000 2.156 269 K HA 0.379 4.702 4.320 0.006 0.000 0.254 269 K C -0.322 176.482 176.600 0.340 0.000 0.950 269 K CA -0.654 55.843 56.287 0.349 0.000 0.849 269 K CB 1.934 34.603 32.500 0.283 0.000 1.100 269 K HN 0.665 nan 8.250 nan 0.000 0.434 270 K N 3.890 124.219 120.400 -0.118 0.000 2.264 270 K HA 0.250 4.573 4.320 0.006 0.000 0.277 270 K C -0.928 175.598 176.600 -0.123 0.000 1.067 270 K CA -0.459 55.679 56.287 -0.248 0.000 0.900 270 K CB 0.500 32.470 32.500 -0.884 0.000 1.124 270 K HN 0.440 nan 8.250 nan 0.000 0.469 271 I N 7.177 127.740 120.570 -0.011 0.000 2.406 271 I HA 0.303 4.477 4.170 0.006 0.000 0.290 271 I C 0.360 176.425 176.117 -0.086 0.000 0.999 271 I CA -0.983 60.199 61.300 -0.196 0.000 1.124 271 I CB 1.257 38.963 38.000 -0.490 0.000 1.289 271 I HN 0.604 nan 8.210 nan 0.000 0.441 272 I N 2.940 123.454 120.570 -0.094 0.000 2.793 272 I HA 0.710 4.884 4.170 0.006 0.000 0.313 272 I C -0.795 175.330 176.117 0.014 0.000 0.998 272 I CA -0.621 60.671 61.300 -0.013 0.000 1.140 272 I CB 1.940 39.951 38.000 0.019 0.000 1.327 272 I HN 0.579 nan 8.210 nan 0.000 0.491 273 D N 4.048 124.503 120.400 0.092 0.000 2.646 273 D HA 0.656 5.300 4.640 0.006 0.000 0.245 273 D C -0.896 175.523 176.300 0.198 0.000 1.099 273 D CA -0.573 53.535 54.000 0.181 0.000 0.849 273 D CB 2.328 43.295 40.800 0.278 0.000 1.448 273 D HN 0.378 nan 8.370 nan 0.000 0.489 274 I N 1.221 121.942 120.570 0.250 0.000 2.785 274 I HA 0.620 4.794 4.170 0.006 0.000 0.302 274 I C -0.052 176.177 176.117 0.186 0.000 1.069 274 I CA -0.617 60.805 61.300 0.204 0.000 1.045 274 I CB 1.572 39.721 38.000 0.248 0.000 1.236 274 I HN 0.853 nan 8.210 nan 0.000 0.429 275 S N 2.526 118.297 115.700 0.118 0.000 2.776 275 S HA 0.346 4.820 4.470 0.006 0.000 0.292 275 S C 0.606 175.177 174.600 -0.049 0.000 1.187 275 S CA -0.537 57.673 58.200 0.016 0.000 0.834 275 S CB 1.616 64.838 63.200 0.038 0.000 1.199 275 S HN 0.704 nan 8.310 nan 0.000 0.514 276 E N 0.122 120.216 120.200 -0.178 0.000 2.267 276 E HA -0.245 4.109 4.350 0.006 0.000 0.197 276 E C 0.969 177.491 176.600 -0.131 0.000 0.998 276 E CA 1.399 57.696 56.400 -0.173 0.000 0.830 276 E CB -0.694 28.871 29.700 -0.226 0.000 0.751 276 E HN 0.716 nan 8.360 nan 0.000 0.491 277 H N 1.013 120.096 119.070 0.022 0.000 2.521 277 H HA 0.037 4.597 4.556 0.005 0.000 0.286 277 H C 1.183 176.512 175.328 0.001 0.000 1.034 277 H CA 0.959 57.014 56.048 0.012 0.000 1.278 277 H CB -0.097 29.674 29.762 0.014 0.000 1.386 277 H HN 0.335 nan 8.280 nan 0.000 0.567 278 N N 0.583 119.335 118.700 0.087 0.000 2.398 278 N HA 0.040 4.784 4.740 0.006 0.000 0.188 278 N C 1.058 176.566 175.510 -0.002 0.000 1.122 278 N CA 0.755 53.823 53.050 0.030 0.000 0.866 278 N CB 0.974 39.466 38.487 0.007 0.000 0.970 278 N HN 0.366 nan 8.380 nan 0.000 0.462 279 G N 1.571 110.373 108.800 0.003 0.000 2.750 279 G HA2 -0.306 3.657 3.960 0.006 0.000 0.228 279 G HA3 -0.306 3.657 3.960 0.006 0.000 0.228 279 G C -0.459 174.420 174.900 -0.036 0.000 1.367 279 G CA -0.608 44.480 45.100 -0.020 0.000 0.871 279 G HN 0.411 nan 8.290 nan 0.000 0.560 280 R N -0.154 120.313 120.500 -0.055 0.000 2.316 280 R HA 0.348 4.691 4.340 0.006 0.000 0.314 280 R C 0.584 176.832 176.300 -0.087 0.000 1.069 280 R CA -0.778 55.281 56.100 -0.067 0.000 0.959 280 R CB 0.018 30.234 30.300 -0.139 0.000 0.987 280 R HN 0.389 nan 8.270 nan 0.000 0.446 281 I N 5.373 125.895 120.570 -0.080 0.000 2.421 281 I HA -0.106 4.068 4.170 0.006 0.000 0.291 281 I C 1.589 177.613 176.117 -0.154 0.000 1.089 281 I CA 0.312 61.440 61.300 -0.287 0.000 1.354 281 I CB 0.260 37.757 38.000 -0.839 0.000 1.413 281 I HN 0.805 nan 8.210 nan 0.000 0.513 282 N N 4.782 123.396 118.700 -0.143 0.000 2.142 282 N HA -0.131 4.612 4.740 0.006 0.000 0.186 282 N C 0.074 175.573 175.510 -0.020 0.000 1.023 282 N CA 1.127 54.144 53.050 -0.055 0.000 0.852 282 N CB 0.481 38.933 38.487 -0.060 0.000 0.998 282 N HN 0.604 nan 8.380 nan 0.000 0.424 283 D N -1.060 119.286 120.400 -0.090 0.000 2.358 283 D HA 0.100 4.744 4.640 0.006 0.000 0.253 283 D C -0.042 176.232 176.300 -0.042 0.000 1.288 283 D CA -0.563 53.425 54.000 -0.019 0.000 0.950 283 D CB -0.176 40.616 40.800 -0.014 0.000 1.197 283 D HN 0.117 nan 8.370 nan 0.000 0.550 284 W N 2.519 123.816 121.300 -0.005 0.000 2.358 284 W HA -0.129 4.535 4.660 0.006 0.000 0.303 284 W C 2.325 178.831 176.519 -0.022 0.000 1.208 284 W CA 0.529 57.858 57.345 -0.025 0.000 1.274 284 W CB 0.328 29.755 29.460 -0.056 0.000 1.138 284 W HN 0.303 nan 8.180 nan 0.000 0.515 285 K N 1.314 121.853 120.400 0.232 0.000 2.063 285 K HA -0.224 4.100 4.320 0.006 0.000 0.208 285 K C 1.849 178.503 176.600 0.090 0.000 1.048 285 K CA 1.821 58.190 56.287 0.137 0.000 0.928 285 K CB -0.511 32.043 32.500 0.090 0.000 0.713 285 K HN -0.008 nan 8.250 nan 0.000 0.442 286 K N -0.149 120.284 120.400 0.056 0.000 2.032 286 K HA -0.133 4.191 4.320 0.006 0.000 0.209 286 K C 1.816 178.423 176.600 0.013 0.000 1.048 286 K CA 1.741 58.040 56.287 0.020 0.000 0.927 286 K CB -0.189 32.307 32.500 -0.007 0.000 0.712 286 K HN 0.016 nan 8.250 nan 0.000 0.441 287 V N 1.962 121.872 119.914 -0.007 0.000 2.287 287 V HA -0.302 3.821 4.120 0.006 0.000 0.248 287 V C 2.454 178.576 176.094 0.047 0.000 1.053 287 V CA 1.612 63.897 62.300 -0.026 0.000 1.027 287 V CB -0.431 31.305 31.823 -0.145 0.000 0.646 287 V HN 0.352 nan 8.190 nan 0.000 0.447 288 I N 0.051 120.692 120.570 0.119 0.000 2.142 288 I HA -0.194 3.980 4.170 0.006 0.000 0.240 288 I C 2.359 178.502 176.117 0.043 0.000 1.078 288 I CA 1.803 63.161 61.300 0.097 0.000 1.343 288 I CB -1.348 36.723 38.000 0.118 0.000 1.046 288 I HN 0.366 nan 8.210 nan 0.000 0.405 289 D N 0.707 121.132 120.400 0.042 0.000 2.084 289 D HA -0.159 4.485 4.640 0.006 0.000 0.196 289 D C 2.098 178.407 176.300 0.016 0.000 0.985 289 D CA 1.156 55.171 54.000 0.025 0.000 0.826 289 D CB -0.097 40.719 40.800 0.025 0.000 0.978 289 D HN 0.447 nan 8.370 nan 0.000 0.456 290 E N 0.141 120.350 120.200 0.015 0.000 2.268 290 E HA -0.095 4.259 4.350 0.006 0.000 0.195 290 E C 0.904 177.511 176.600 0.013 0.000 0.995 290 E CA 0.618 57.025 56.400 0.012 0.000 0.836 290 E CB -0.090 29.616 29.700 0.009 0.000 0.763 290 E HN 0.306 nan 8.360 nan 0.000 0.491 291 N N 0.327 119.030 118.700 0.004 0.000 2.205 291 N HA 0.045 4.789 4.740 0.006 0.000 0.201 291 N C -0.897 174.584 175.510 -0.049 0.000 1.128 291 N CA -0.026 53.019 53.050 -0.008 0.000 0.867 291 N CB 0.695 39.174 38.487 -0.012 0.000 0.996 291 N HN -0.001 nan 8.380 nan 0.000 0.503 292 E N -0.078 120.102 120.200 -0.033 0.000 2.271 292 E HA -0.166 4.188 4.350 0.006 0.000 0.223 292 E C -1.034 175.486 176.600 -0.132 0.000 1.223 292 E CA 0.015 56.381 56.400 -0.057 0.000 0.704 292 E CB -1.460 28.223 29.700 -0.029 0.000 1.194 292 E HN 0.069 nan 8.360 nan 0.000 0.375 293 V N 1.375 121.238 119.914 -0.085 0.000 2.432 293 V HA 0.034 4.158 4.120 0.006 0.000 0.275 293 V C 1.316 177.363 176.094 -0.079 0.000 1.043 293 V CA -0.026 62.211 62.300 -0.104 0.000 0.925 293 V CB 1.496 33.298 31.823 -0.034 0.000 0.985 293 V HN 0.269 nan 8.190 nan 0.000 0.466 294 D N 3.509 123.841 120.400 -0.112 0.000 2.289 294 D HA 0.178 4.822 4.640 0.006 0.000 0.207 294 D C 0.780 177.034 176.300 -0.077 0.000 0.966 294 D CA 1.073 55.035 54.000 -0.063 0.000 0.868 294 D CB 1.056 41.837 40.800 -0.031 0.000 0.943 294 D HN 0.732 nan 8.370 nan 0.000 0.514 295 G N -0.494 108.194 108.800 -0.188 0.000 2.451 295 G HA2 0.427 4.390 3.960 0.006 0.000 0.292 295 G HA3 0.427 4.390 3.960 0.006 0.000 0.292 295 G C -1.841 172.847 174.900 -0.353 0.000 1.427 295 G CA -0.521 44.403 45.100 -0.295 0.000 0.792 295 G HN -0.050 nan 8.290 nan 0.000 0.498 296 V N 0.723 120.439 119.914 -0.330 0.000 2.841 296 V HA 0.556 4.680 4.120 0.006 0.000 0.310 296 V C -0.785 175.188 176.094 -0.200 0.000 1.090 296 V CA -0.861 61.316 62.300 -0.205 0.000 0.930 296 V CB 1.947 33.694 31.823 -0.125 0.000 1.014 296 V HN 0.675 nan 8.190 nan 0.000 0.425 297 I N 4.273 124.760 120.570 -0.139 0.000 2.330 297 I HA 0.440 4.613 4.170 0.006 0.000 0.289 297 I C -0.111 176.139 176.117 0.223 0.000 1.001 297 I CA -0.586 60.729 61.300 0.025 0.000 1.193 297 I CB 1.453 39.406 38.000 -0.079 0.000 1.345 297 I HN 0.249 nan 8.210 nan 0.000 0.461 298 V N 6.794 126.817 119.914 0.182 0.000 2.439 298 V HA 0.376 4.499 4.120 0.006 0.000 0.282 298 V C 0.748 176.821 176.094 -0.036 0.000 1.039 298 V CA -0.916 61.428 62.300 0.074 0.000 0.913 298 V CB 1.679 33.446 31.823 -0.093 0.000 0.983 298 V HN 0.676 nan 8.190 nan 0.000 0.460 299 R N 3.123 123.480 120.500 -0.239 0.000 2.401 299 R HA 0.256 4.600 4.340 0.006 0.000 0.299 299 R C 0.763 176.856 176.300 -0.345 0.000 1.064 299 R CA -0.200 55.460 56.100 -0.733 0.000 1.000 299 R CB 0.413 30.306 30.300 -0.679 0.000 0.973 299 R HN 0.755 nan 8.270 nan 0.000 0.438 300 L N 3.298 124.350 121.223 -0.285 0.000 2.109 300 L HA 0.138 4.481 4.340 0.006 0.000 0.207 300 L C 1.344 178.150 176.870 -0.107 0.000 1.086 300 L CA 1.182 55.954 54.840 -0.113 0.000 0.760 300 L CB -0.245 41.804 42.059 -0.016 0.000 0.910 300 L HN 1.020 nan 8.230 nan 0.000 0.437 301 G N -1.903 106.826 108.800 -0.119 0.000 2.334 301 G HA2 0.040 4.003 3.960 0.006 0.000 0.249 301 G HA3 0.040 4.003 3.960 0.006 0.000 0.249 301 G C -1.848 173.108 174.900 0.093 0.000 1.327 301 G CA -0.256 44.800 45.100 -0.072 0.000 0.979 301 G HN 0.052 nan 8.290 nan 0.000 0.471 302 Y N -0.909 119.449 120.300 0.096 0.000 2.662 302 Y HA 0.819 5.371 4.550 0.002 0.000 0.335 302 Y C 0.500 176.515 175.900 0.191 0.000 1.066 302 Y CA -0.770 57.462 58.100 0.220 0.000 1.116 302 Y CB 0.925 39.584 38.460 0.332 0.000 1.308 302 Y HN 0.623 nan 8.280 nan 0.000 0.502 303 S N 1.255 117.216 115.700 0.434 0.000 2.885 303 S HA 0.279 4.753 4.470 0.006 0.000 0.334 303 S C 1.162 175.812 174.600 0.083 0.000 1.224 303 S CA 1.423 59.773 58.200 0.251 0.000 1.080 303 S CB -0.637 62.736 63.200 0.288 0.000 0.801 303 S HN 1.677 nan 8.310 nan 0.000 0.510 304 G N 2.133 110.918 108.800 -0.026 0.000 2.176 304 G HA2 -0.262 3.701 3.960 0.006 0.000 0.253 304 G HA3 -0.262 3.701 3.960 0.006 0.000 0.253 304 G C -0.113 174.652 174.900 -0.225 0.000 0.979 304 G CA 0.596 45.641 45.100 -0.092 0.000 0.641 304 G HN 0.729 nan 8.290 nan 0.000 0.530 305 K N 0.671 120.804 120.400 -0.446 0.000 2.513 305 K HA 0.571 4.895 4.320 0.006 0.000 0.251 305 K C -0.435 175.915 176.600 -0.416 0.000 0.939 305 K CA -0.719 55.246 56.287 -0.536 0.000 0.793 305 K CB 1.489 33.386 32.500 -1.005 0.000 1.241 305 K HN 0.247 nan 8.250 nan 0.000 0.431 306 E N 2.864 122.934 120.200 -0.218 0.000 2.331 306 E HA 0.024 4.378 4.350 0.006 0.000 0.272 306 E C -0.732 175.790 176.600 -0.130 0.000 1.036 306 E CA -0.471 55.855 56.400 -0.122 0.000 0.864 306 E CB 0.761 30.446 29.700 -0.026 0.000 1.035 306 E HN 0.664 nan 8.360 nan 0.000 0.408 307 D N 3.578 123.910 120.400 -0.114 0.000 2.424 307 D HA -0.040 4.604 4.640 0.006 0.000 0.244 307 D C 0.475 176.716 176.300 -0.099 0.000 1.134 307 D CA 0.271 54.202 54.000 -0.115 0.000 0.881 307 D CB 0.951 41.668 40.800 -0.138 0.000 1.191 307 D HN 0.476 nan 8.370 nan 0.000 0.445 308 K N 2.184 122.529 120.400 -0.091 0.000 2.209 308 K HA -0.112 4.212 4.320 0.006 0.000 0.204 308 K C 1.055 177.616 176.600 -0.066 0.000 1.048 308 K CA 0.849 57.096 56.287 -0.067 0.000 0.940 308 K CB 0.341 32.806 32.500 -0.058 0.000 0.729 308 K HN 0.421 nan 8.250 nan 0.000 0.451 309 E N 0.420 120.576 120.200 -0.074 0.000 2.481 309 E HA -0.000 4.353 4.350 0.006 0.000 0.198 309 E C 1.562 178.117 176.600 -0.075 0.000 1.027 309 E CA -0.007 56.371 56.400 -0.036 0.000 0.900 309 E CB 0.256 29.955 29.700 -0.001 0.000 0.993 309 E HN 0.119 nan 8.360 nan 0.000 0.482 310 L N 1.544 122.673 121.223 -0.156 0.000 1.990 310 L HA -0.184 4.160 4.340 0.006 0.000 0.213 310 L C 2.177 178.769 176.870 -0.463 0.000 1.072 310 L CA 2.305 56.981 54.840 -0.272 0.000 0.755 310 L CB -0.727 41.176 42.059 -0.260 0.000 0.889 310 L HN 0.077 nan 8.230 nan 0.000 0.432 311 A N -1.396 121.091 122.820 -0.555 0.000 1.883 311 A HA -0.343 3.980 4.320 0.006 0.000 0.217 311 A C 2.321 179.726 177.584 -0.298 0.000 1.186 311 A CA 2.092 53.720 52.037 -0.681 0.000 0.624 311 A CB -1.165 17.647 19.000 -0.313 0.000 0.822 311 A HN 0.762 nan 8.150 nan 0.000 0.444 312 H N -0.026 118.922 119.070 -0.204 0.000 2.326 312 H HA -0.056 4.504 4.556 0.006 0.000 0.301 312 H C 1.947 177.217 175.328 -0.097 0.000 1.081 312 H CA 2.102 58.092 56.048 -0.098 0.000 1.334 312 H CB -0.442 29.301 29.762 -0.032 0.000 1.385 312 H HN 0.643 nan 8.280 nan 0.000 0.504 313 N N -0.320 118.285 118.700 -0.159 0.000 2.069 313 N HA -0.147 4.597 4.740 0.006 0.000 0.191 313 N C 1.636 176.840 175.510 -0.509 0.000 1.031 313 N CA 1.267 54.172 53.050 -0.241 0.000 0.852 313 N CB 0.067 38.486 38.487 -0.112 0.000 1.018 313 N HN 0.238 nan 8.380 nan 0.000 0.423 314 I N 1.719 122.000 120.570 -0.482 0.000 2.226 314 I HA -0.243 3.931 4.170 0.006 0.000 0.245 314 I C 2.352 178.250 176.117 -0.364 0.000 1.100 314 I CA 1.308 62.303 61.300 -0.508 0.000 1.374 314 I CB -1.071 36.716 38.000 -0.355 0.000 1.057 314 I HN 0.216 nan 8.210 nan 0.000 0.413 315 K N 0.852 121.077 120.400 -0.291 0.000 2.009 315 K HA -0.221 4.103 4.320 0.006 0.000 0.210 315 K C 2.013 178.471 176.600 -0.237 0.000 1.049 315 K CA 1.561 57.731 56.287 -0.196 0.000 0.929 315 K CB 0.093 32.505 32.500 -0.147 0.000 0.714 315 K HN 0.181 nan 8.250 nan 0.000 0.440 316 E N 0.790 120.770 120.200 -0.367 0.000 2.072 316 E HA -0.146 4.208 4.350 0.006 0.000 0.191 316 E C 2.185 178.553 176.600 -0.386 0.000 0.985 316 E CA 0.953 57.151 56.400 -0.336 0.000 0.801 316 E CB -0.198 29.302 29.700 -0.334 0.000 0.750 316 E HN 0.370 nan 8.360 nan 0.000 0.452 317 L N 1.219 122.089 121.223 -0.587 0.000 2.046 317 L HA -0.182 4.162 4.340 0.006 0.000 0.208 317 L C 2.133 178.892 176.870 -0.184 0.000 1.077 317 L CA 0.876 55.396 54.840 -0.533 0.000 0.747 317 L CB -0.478 41.086 42.059 -0.824 0.000 0.896 317 L HN 0.058 nan 8.230 nan 0.000 0.432 318 N N 0.174 118.798 118.700 -0.127 0.000 2.084 318 N HA -0.195 4.549 4.740 0.006 0.000 0.190 318 N C 1.892 177.388 175.510 -0.023 0.000 1.030 318 N CA 1.158 54.216 53.050 0.013 0.000 0.849 318 N CB -0.289 38.212 38.487 0.023 0.000 1.012 318 N HN 0.234 nan 8.380 nan 0.000 0.423 319 R N 0.678 121.142 120.500 -0.061 0.000 2.091 319 R HA -0.012 4.332 4.340 0.006 0.000 0.238 319 R C 1.617 177.899 176.300 -0.030 0.000 1.136 319 R CA 1.083 57.160 56.100 -0.040 0.000 0.959 319 R CB -0.178 30.095 30.300 -0.045 0.000 0.856 319 R HN 0.203 nan 8.270 nan 0.000 0.437 320 L N -0.344 120.849 121.223 -0.050 0.000 2.591 320 L HA 0.228 4.572 4.340 0.006 0.000 0.228 320 L C 1.008 177.865 176.870 -0.021 0.000 1.133 320 L CA 0.374 55.196 54.840 -0.029 0.000 0.880 320 L CB 0.289 42.331 42.059 -0.029 0.000 1.033 320 L HN 0.549 nan 8.230 nan 0.000 0.450 321 G N 1.573 110.363 108.800 -0.018 0.000 2.273 321 G HA2 -0.295 3.668 3.960 0.006 0.000 0.280 321 G HA3 -0.295 3.668 3.960 0.006 0.000 0.280 321 G C 0.101 174.999 174.900 -0.003 0.000 1.047 321 G CA -0.037 45.062 45.100 -0.003 0.000 0.869 321 G HN 0.328 nan 8.290 nan 0.000 0.502 322 I N 1.073 121.636 120.570 -0.012 0.000 2.371 322 I HA 0.252 4.426 4.170 0.006 0.000 0.290 322 I C -1.729 174.421 176.117 0.055 0.000 1.028 322 I CA -2.301 58.989 61.300 -0.016 0.000 1.345 322 I CB 1.237 39.167 38.000 -0.115 0.000 1.407 322 I HN -0.095 nan 8.210 nan 0.000 0.501 323 P HA 0.118 nan 4.420 nan 0.000 0.271 323 P C -1.466 175.904 177.300 0.116 0.000 1.216 323 P CA 0.240 63.371 63.100 0.051 0.000 0.771 323 P CB 0.250 32.027 31.700 0.128 0.000 0.864 324 Y N 0.324 120.639 120.300 0.025 0.000 2.597 324 Y HA 0.832 5.385 4.550 0.005 0.000 0.340 324 Y C -0.168 175.779 175.900 0.078 0.000 1.097 324 Y CA -1.271 56.808 58.100 -0.035 0.000 1.037 324 Y CB 0.728 39.101 38.460 -0.145 0.000 1.305 324 Y HN 0.507 nan 8.280 nan 0.000 0.463 325 G N 0.213 109.146 108.800 0.222 0.000 3.108 325 G HA2 0.745 4.709 3.960 0.006 0.000 0.268 325 G HA3 0.745 4.709 3.960 0.006 0.000 0.268 325 G C -1.235 173.863 174.900 0.329 0.000 1.361 325 G CA -0.574 44.675 45.100 0.249 0.000 1.047 325 G HN 1.464 nan 8.290 nan 0.000 0.540 326 V N -2.736 117.384 119.914 0.343 0.000 3.159 326 V HA 0.906 5.030 4.120 0.006 0.000 0.308 326 V C -1.249 175.147 176.094 0.504 0.000 1.190 326 V CA -1.243 61.258 62.300 0.335 0.000 1.037 326 V CB 1.257 33.210 31.823 0.216 0.000 1.060 326 V HN 1.453 nan 8.190 nan 0.000 0.437 327 Y N 1.428 121.915 120.300 0.310 0.000 2.562 327 Y HA 0.900 5.453 4.550 0.004 0.000 0.345 327 Y C -1.660 174.406 175.900 0.276 0.000 1.045 327 Y CA -1.591 56.729 58.100 0.366 0.000 1.028 327 Y CB 2.040 40.745 38.460 0.408 0.000 1.297 327 Y HN 0.858 nan 8.280 nan 0.000 0.463 328 L N 4.067 125.538 121.223 0.415 0.000 2.376 328 L HA 0.477 4.820 4.340 0.006 0.000 0.275 328 L C -1.682 175.386 176.870 0.331 0.000 0.987 328 L CA -0.850 54.161 54.840 0.285 0.000 0.828 328 L CB 1.383 43.617 42.059 0.291 0.000 1.249 328 L HN 0.789 nan 8.230 nan 0.000 0.409 329 Y N 3.906 124.334 120.300 0.213 0.000 2.436 329 Y HA 0.386 4.939 4.550 0.005 0.000 0.343 329 Y C 0.356 176.253 175.900 -0.006 0.000 1.008 329 Y CA 0.319 58.496 58.100 0.128 0.000 1.241 329 Y CB 0.888 39.447 38.460 0.167 0.000 1.153 329 Y HN 0.716 nan 8.280 nan 0.000 0.521 330 T N 5.545 119.839 114.554 -0.434 0.000 2.875 330 T HA 0.230 4.584 4.350 0.006 0.000 0.284 330 T C -0.490 173.900 174.700 -0.516 0.000 0.995 330 T CA -0.180 61.736 62.100 -0.308 0.000 1.060 330 T CB 0.403 68.975 68.868 -0.494 0.000 0.967 330 T HN 0.679 nan 8.240 nan 0.000 0.476 331 Y N 2.619 122.704 120.300 -0.359 0.000 2.720 331 Y HA 0.519 5.068 4.550 -0.002 0.000 0.277 331 Y C 1.206 176.653 175.900 -0.755 0.000 1.144 331 Y CA -0.677 56.754 58.100 -1.116 0.000 1.221 331 Y CB -0.033 37.995 38.460 -0.721 0.000 1.163 331 Y HN 0.815 nan 8.280 nan 0.000 0.537 332 A N 0.421 123.216 122.820 -0.041 0.000 2.498 332 A HA 0.132 4.456 4.320 0.006 0.000 0.239 332 A C 0.968 178.709 177.584 0.260 0.000 1.068 332 A CA 0.188 52.301 52.037 0.128 0.000 0.766 332 A CB 0.388 19.478 19.000 0.151 0.000 1.003 332 A HN 0.629 nan 8.150 nan 0.000 0.497 333 E N 0.294 120.595 120.200 0.168 0.000 2.434 333 E HA 0.066 4.420 4.350 0.006 0.000 0.207 333 E C 0.117 176.662 176.600 -0.091 0.000 0.929 333 E CA 0.370 56.842 56.400 0.119 0.000 1.001 333 E CB 0.241 30.058 29.700 0.195 0.000 1.016 333 E HN 0.927 nan 8.360 nan 0.000 0.502 334 N N -0.841 117.819 118.700 -0.067 0.000 3.179 334 N HA 0.127 4.871 4.740 0.006 0.000 0.250 334 N C -0.018 175.477 175.510 -0.025 0.000 1.507 334 N CA -0.542 52.466 53.050 -0.070 0.000 0.883 334 N CB 1.029 39.500 38.487 -0.026 0.000 1.435 334 N HN -0.252 nan 8.380 nan 0.000 0.532 335 E N 0.030 120.221 120.200 -0.014 0.000 2.153 335 E HA -0.102 4.251 4.350 0.006 0.000 0.194 335 E C 1.125 177.746 176.600 0.034 0.000 0.988 335 E CA 1.930 58.339 56.400 0.015 0.000 0.811 335 E CB -0.080 29.624 29.700 0.007 0.000 0.746 335 E HN 0.516 nan 8.360 nan 0.000 0.466 336 T N 1.182 115.754 114.554 0.030 0.000 2.708 336 T HA -0.147 4.207 4.350 0.006 0.000 0.266 336 T C 1.243 175.980 174.700 0.061 0.000 1.037 336 T CA 1.403 63.526 62.100 0.039 0.000 1.146 336 T CB -0.290 68.598 68.868 0.032 0.000 0.865 336 T HN 0.127 nan 8.240 nan 0.000 0.435 337 D N 1.461 121.904 120.400 0.071 0.000 2.123 337 D HA -0.057 4.586 4.640 0.006 0.000 0.196 337 D C 2.350 178.740 176.300 0.151 0.000 0.992 337 D CA 1.309 55.370 54.000 0.102 0.000 0.833 337 D CB -0.493 40.368 40.800 0.102 0.000 0.954 337 D HN 0.413 nan 8.370 nan 0.000 0.455 338 A N 0.844 123.760 122.820 0.159 0.000 1.902 338 A HA -0.215 4.108 4.320 0.006 0.000 0.217 338 A C 2.133 179.831 177.584 0.190 0.000 1.181 338 A CA 1.762 53.941 52.037 0.237 0.000 0.623 338 A CB -0.562 18.560 19.000 0.203 0.000 0.818 338 A HN 0.270 nan 8.150 nan 0.000 0.443 339 E N -0.174 120.086 120.200 0.100 0.000 2.106 339 E HA -0.200 4.154 4.350 0.006 0.000 0.192 339 E C 1.619 178.255 176.600 0.060 0.000 0.984 339 E CA 1.122 57.550 56.400 0.047 0.000 0.806 339 E CB -0.119 29.595 29.700 0.022 0.000 0.750 339 E HN 0.552 nan 8.360 nan 0.000 0.458 340 N N 1.282 120.033 118.700 0.084 0.000 2.166 340 N HA -0.145 4.598 4.740 0.006 0.000 0.186 340 N C 1.293 176.878 175.510 0.126 0.000 1.019 340 N CA 1.239 54.339 53.050 0.084 0.000 0.856 340 N CB -0.344 38.191 38.487 0.079 0.000 0.993 340 N HN 0.233 nan 8.380 nan 0.000 0.426 341 D N 0.881 121.407 120.400 0.209 0.000 2.104 341 D HA -0.069 4.574 4.640 0.006 0.000 0.194 341 D C 1.845 178.356 176.300 0.352 0.000 0.994 341 D CA 1.209 55.403 54.000 0.322 0.000 0.830 341 D CB -0.341 40.745 40.800 0.477 0.000 0.959 341 D HN 0.223 nan 8.370 nan 0.000 0.452 342 A N 1.095 124.048 122.820 0.222 0.000 1.877 342 A HA -0.227 4.097 4.320 0.006 0.000 0.216 342 A C 2.056 179.603 177.584 -0.061 0.000 1.186 342 A CA 1.662 53.614 52.037 -0.141 0.000 0.620 342 A CB -0.431 18.334 19.000 -0.391 0.000 0.822 342 A HN 0.170 nan 8.150 nan 0.000 0.443 343 K N -0.707 119.689 120.400 -0.007 0.000 2.063 343 K HA -0.220 4.104 4.320 0.006 0.000 0.208 343 K C 2.394 179.000 176.600 0.011 0.000 1.048 343 K CA 1.618 57.904 56.287 -0.002 0.000 0.928 343 K CB -0.179 32.326 32.500 0.009 0.000 0.713 343 K HN 0.700 nan 8.250 nan 0.000 0.442 344 Q N 0.550 120.377 119.800 0.044 0.000 2.079 344 Q HA -0.143 4.201 4.340 0.006 0.000 0.200 344 Q C 1.713 177.735 176.000 0.037 0.000 0.974 344 Q CA 1.808 57.637 55.803 0.043 0.000 0.840 344 Q CB 0.029 28.808 28.738 0.068 0.000 0.898 344 Q HN 0.244 nan 8.270 nan 0.000 0.430 345 T N 1.352 115.943 114.554 0.060 0.000 2.684 345 T HA -0.151 4.203 4.350 0.006 0.000 0.267 345 T C 1.819 176.476 174.700 -0.072 0.000 1.036 345 T CA 1.583 63.702 62.100 0.032 0.000 1.148 345 T CB -0.222 68.691 68.868 0.075 0.000 0.863 345 T HN 0.281 nan 8.240 nan 0.000 0.436 346 I N 0.830 121.339 120.570 -0.101 0.000 2.179 346 I HA -0.153 4.021 4.170 0.006 0.000 0.242 346 I C 2.633 178.729 176.117 -0.034 0.000 1.088 346 I CA 1.352 62.589 61.300 -0.105 0.000 1.357 346 I CB -0.420 37.571 38.000 -0.014 0.000 1.051 346 I HN 0.289 nan 8.210 nan 0.000 0.409 347 E N 0.845 121.033 120.200 -0.021 0.000 2.070 347 E HA -0.240 4.113 4.350 0.006 0.000 0.197 347 E C 2.303 178.877 176.600 -0.043 0.000 1.004 347 E CA 1.377 57.761 56.400 -0.027 0.000 0.805 347 E CB -0.182 29.503 29.700 -0.024 0.000 0.744 347 E HN 0.452 nan 8.360 nan 0.000 0.451 348 L N 0.467 121.681 121.223 -0.016 0.000 2.056 348 L HA -0.164 4.180 4.340 0.006 0.000 0.207 348 L C 2.428 179.330 176.870 0.053 0.000 1.078 348 L CA 0.749 55.604 54.840 0.025 0.000 0.749 348 L CB -0.312 41.805 42.059 0.097 0.000 0.901 348 L HN 0.178 nan 8.230 nan 0.000 0.433 349 I N -0.059 120.524 120.570 0.023 0.000 2.163 349 I HA -0.342 3.832 4.170 0.006 0.000 0.243 349 I C 2.562 178.716 176.117 0.062 0.000 1.085 349 I CA 1.579 62.904 61.300 0.042 0.000 1.347 349 I CB -0.291 37.667 38.000 -0.070 0.000 1.044 349 I HN 0.235 nan 8.210 nan 0.000 0.408 350 K N 0.611 121.030 120.400 0.032 0.000 2.057 350 K HA -0.204 4.120 4.320 0.006 0.000 0.206 350 K C 2.141 178.711 176.600 -0.051 0.000 1.050 350 K CA 1.078 57.376 56.287 0.019 0.000 0.935 350 K CB -0.247 32.266 32.500 0.021 0.000 0.715 350 K HN 0.218 nan 8.250 nan 0.000 0.439 351 K N 0.611 120.923 120.400 -0.147 0.000 2.059 351 K HA -0.200 4.124 4.320 0.006 0.000 0.212 351 K C 1.085 177.434 176.600 -0.419 0.000 1.050 351 K CA 1.697 57.773 56.287 -0.351 0.000 0.927 351 K CB -0.080 32.076 32.500 -0.574 0.000 0.714 351 K HN 0.134 nan 8.250 nan 0.000 0.447 352 Y N 0.890 121.194 120.300 0.007 0.000 2.524 352 Y HA 0.220 4.774 4.550 0.005 0.000 0.266 352 Y C -0.112 175.800 175.900 0.021 0.000 1.180 352 Y CA -0.533 57.570 58.100 0.004 0.000 1.244 352 Y CB 0.033 38.486 38.460 -0.012 0.000 1.125 352 Y HN 0.121 nan 8.280 nan 0.000 0.524 353 N N 0.879 119.650 118.700 0.118 0.000 2.705 353 N HA -0.224 4.520 4.740 0.006 0.000 0.255 353 N C -0.534 175.061 175.510 0.141 0.000 1.008 353 N CA 0.814 53.926 53.050 0.103 0.000 0.742 353 N CB -0.998 37.537 38.487 0.079 0.000 0.906 353 N HN 0.437 nan 8.380 nan 0.000 0.541 354 M N 0.395 120.099 119.600 0.174 0.000 2.228 354 M HA 0.059 4.542 4.480 0.006 0.000 0.351 354 M C 0.854 177.236 176.300 0.136 0.000 1.233 354 M CA 0.156 55.600 55.300 0.241 0.000 1.129 354 M CB 0.508 33.265 32.600 0.261 0.000 1.604 354 M HN 0.061 nan 8.290 nan 0.000 0.457 355 N N 4.226 122.967 118.700 0.069 0.000 2.558 355 N HA 0.388 5.132 4.740 0.006 0.000 0.242 355 N C -1.798 173.461 175.510 -0.418 0.000 0.979 355 N CA -0.263 52.718 53.050 -0.116 0.000 0.931 355 N CB 0.534 38.971 38.487 -0.084 0.000 1.122 355 N HN 0.618 nan 8.380 nan 0.000 0.508 356 L N 2.805 123.875 121.223 -0.254 0.000 2.259 356 L HA 0.316 4.660 4.340 0.006 0.000 0.288 356 L C 1.058 177.784 176.870 -0.240 0.000 1.051 356 L CA -0.346 54.319 54.840 -0.291 0.000 0.824 356 L CB 1.114 43.128 42.059 -0.074 0.000 1.206 356 L HN 0.536 nan 8.230 nan 0.000 0.429 357 S N 1.483 116.996 115.700 -0.311 0.000 2.439 357 S HA 0.098 4.572 4.470 0.006 0.000 0.224 357 S C 0.263 174.674 174.600 -0.316 0.000 1.029 357 S CA 0.579 58.628 58.200 -0.253 0.000 0.946 357 S CB 0.100 63.169 63.200 -0.219 0.000 0.797 357 S HN 0.373 nan 8.310 nan 0.000 0.504 358 Y N 1.000 121.203 120.300 -0.162 0.000 2.568 358 Y HA 0.438 4.992 4.550 0.006 0.000 0.327 358 Y C -2.381 173.523 175.900 0.008 0.000 1.163 358 Y CA -2.594 55.452 58.100 -0.090 0.000 1.219 358 Y CB 0.281 38.620 38.460 -0.201 0.000 1.308 358 Y HN -0.039 nan 8.280 nan 0.000 0.503 359 P HA 0.091 nan 4.420 nan 0.000 0.271 359 P C -0.851 176.478 177.300 0.048 0.000 1.244 359 P CA 0.002 63.159 63.100 0.094 0.000 0.793 359 P CB 0.565 32.282 31.700 0.028 0.000 0.984 360 I N 1.136 121.699 120.570 -0.013 0.000 2.342 360 I HA 0.183 4.357 4.170 0.006 0.000 0.291 360 I C -0.291 175.844 176.117 0.031 0.000 1.010 360 I CA -0.175 61.172 61.300 0.079 0.000 1.308 360 I CB 0.141 38.168 38.000 0.044 0.000 1.400 360 I HN 0.254 nan 8.210 nan 0.000 0.488 361 Y N 5.755 126.327 120.300 0.452 0.000 2.335 361 Y HA 0.288 4.841 4.550 0.005 0.000 0.338 361 Y C -0.383 175.819 175.900 0.503 0.000 0.977 361 Y CA -0.532 57.893 58.100 0.541 0.000 1.114 361 Y CB 1.129 39.995 38.460 0.677 0.000 1.182 361 Y HN 0.353 nan 8.280 nan 0.000 0.463 362 Y N 4.122 124.643 120.300 0.369 0.000 2.477 362 Y HA 0.165 4.715 4.550 -0.001 0.000 0.349 362 Y C -0.154 175.855 175.900 0.180 0.000 0.977 362 Y CA -1.482 56.651 58.100 0.054 0.000 1.214 362 Y CB 0.165 38.489 38.460 -0.227 0.000 1.124 362 Y HN 0.532 nan 8.280 nan 0.000 0.521 363 D N 5.297 125.766 120.400 0.115 0.000 2.393 363 D HA 0.202 4.846 4.640 0.006 0.000 0.232 363 D C -1.109 175.006 176.300 -0.308 0.000 1.192 363 D CA 0.066 54.117 54.000 0.085 0.000 0.882 363 D CB 0.452 41.371 40.800 0.198 0.000 1.038 363 D HN 0.216 nan 8.370 nan 0.000 0.499 364 V N 5.168 124.895 119.914 -0.312 0.000 2.347 364 V HA 0.349 4.473 4.120 0.006 0.000 0.280 364 V C 0.380 176.173 176.094 -0.501 0.000 1.021 364 V CA -0.508 61.480 62.300 -0.520 0.000 0.847 364 V CB 1.226 32.735 31.823 -0.524 0.000 0.990 364 V HN 0.510 nan 8.190 nan 0.000 0.444 365 Q N 2.484 121.998 119.800 -0.477 0.000 2.683 365 Q HA 0.397 4.741 4.340 0.006 0.000 0.302 365 Q C -0.449 175.434 176.000 -0.194 0.000 1.042 365 Q CA -1.050 54.617 55.803 -0.227 0.000 0.773 365 Q CB 1.728 30.459 28.738 -0.013 0.000 1.508 365 Q HN 0.599 nan 8.270 nan 0.000 0.459 366 N N 2.185 120.873 118.700 -0.022 0.000 3.103 366 N HA 0.022 4.766 4.740 0.006 0.000 0.305 366 N C -0.855 174.660 175.510 0.008 0.000 1.232 366 N CA -0.167 52.830 53.050 -0.087 0.000 1.190 366 N CB 0.101 38.586 38.487 -0.002 0.000 1.461 366 N HN 0.373 nan 8.380 nan 0.000 0.538 367 W N 1.286 122.610 121.300 0.039 0.000 2.137 367 W HA 0.370 5.011 4.660 -0.032 0.000 0.344 367 W C -0.297 176.368 176.519 0.243 0.000 1.286 367 W CA -0.694 56.735 57.345 0.141 0.000 1.240 367 W CB 0.268 29.736 29.460 0.013 0.000 1.141 367 W HN 0.274 nan 8.180 nan 0.000 0.579 368 E N 2.075 122.733 120.200 0.763 0.000 2.321 368 E HA 0.210 4.564 4.350 0.006 0.000 0.281 368 E C -1.565 175.512 176.600 0.795 0.000 0.910 368 E CA -0.737 56.047 56.400 0.640 0.000 0.770 368 E CB 1.658 31.517 29.700 0.264 0.000 1.225 368 E HN 0.519 nan 8.360 nan 0.000 0.417 369 Y N 2.437 123.045 120.300 0.513 0.000 2.683 369 Y HA -0.119 4.442 4.550 0.018 0.000 0.340 369 Y C 1.837 177.821 175.900 0.141 0.000 1.245 369 Y CA -0.513 57.729 58.100 0.236 0.000 1.485 369 Y CB 0.852 39.405 38.460 0.155 0.000 1.328 369 Y HN 0.413 nan 8.280 nan 0.000 0.603 370 V N 2.512 122.519 119.914 0.156 0.000 2.250 370 V HA -0.427 3.696 4.120 0.006 0.000 0.250 370 V C 1.649 177.810 176.094 0.112 0.000 1.060 370 V CA 2.607 64.960 62.300 0.087 0.000 1.030 370 V CB -0.653 31.171 31.823 0.002 0.000 0.643 370 V HN 0.910 nan 8.190 nan 0.000 0.445 371 N N -0.101 118.677 118.700 0.130 0.000 2.571 371 N HA -0.133 4.611 4.740 0.006 0.000 0.189 371 N C 0.754 176.347 175.510 0.139 0.000 1.154 371 N CA 0.455 53.579 53.050 0.123 0.000 0.907 371 N CB -0.231 38.324 38.487 0.113 0.000 0.977 371 N HN 0.515 nan 8.380 nan 0.000 0.449 372 K N -0.794 119.713 120.400 0.179 0.000 3.349 372 K HA -0.215 4.108 4.320 0.006 0.000 0.310 372 K C 1.113 177.776 176.600 0.105 0.000 1.267 372 K CA 0.921 57.295 56.287 0.145 0.000 0.920 372 K CB -1.830 30.726 32.500 0.094 0.000 1.240 372 K HN 0.574 nan 8.250 nan 0.000 0.453 373 S N -0.103 115.672 115.700 0.124 0.000 2.447 373 S HA -0.042 4.432 4.470 0.006 0.000 0.233 373 S C 0.594 175.152 174.600 -0.071 0.000 1.006 373 S CA 0.605 58.835 58.200 0.049 0.000 0.957 373 S CB 0.181 63.440 63.200 0.098 0.000 0.773 373 S HN 0.345 nan 8.310 nan 0.000 0.507 374 K N 0.406 120.700 120.400 -0.177 0.000 2.532 374 K HA 0.536 4.860 4.320 0.006 0.000 0.265 374 K C -1.058 175.517 176.600 -0.041 0.000 0.948 374 K CA -0.904 55.242 56.287 -0.235 0.000 0.842 374 K CB 2.297 34.459 32.500 -0.563 0.000 1.392 374 K HN 0.371 nan 8.250 nan 0.000 0.436 375 R N -0.103 120.282 120.500 -0.191 0.000 2.774 375 R HA 0.686 5.030 4.340 0.006 0.000 0.272 375 R C -1.046 174.609 176.300 -1.076 0.000 1.000 375 R CA -0.993 54.806 56.100 -0.502 0.000 0.906 375 R CB 1.393 31.552 30.300 -0.235 0.000 1.227 375 R HN 0.589 nan 8.270 nan 0.000 0.468 376 A N 2.298 124.165 122.820 -1.589 0.000 2.531 376 A HA 0.276 4.600 4.320 0.006 0.000 0.236 376 A C -1.992 175.391 177.584 -0.336 0.000 1.062 376 A CA -0.828 50.464 52.037 -1.242 0.000 0.760 376 A CB -0.601 17.845 19.000 -0.923 0.000 0.995 376 A HN 0.541 nan 8.150 nan 0.000 0.501 377 P HA 0.028 nan 4.420 nan 0.000 0.262 377 P C 0.788 178.202 177.300 0.191 0.000 1.182 377 P CA 0.662 63.768 63.100 0.010 0.000 0.761 377 P CB 0.736 32.336 31.700 -0.167 0.000 0.795 378 S N 0.930 116.672 115.700 0.070 0.000 2.501 378 S HA -0.032 4.442 4.470 0.006 0.000 0.220 378 S C 0.591 175.252 174.600 0.102 0.000 0.997 378 S CA -0.069 58.170 58.200 0.065 0.000 0.919 378 S CB -0.494 62.708 63.200 0.004 0.000 0.778 378 S HN 0.563 nan 8.310 nan 0.000 0.523 379 D N 1.025 121.490 120.400 0.108 0.000 2.255 379 D HA 0.164 4.808 4.640 0.006 0.000 0.249 379 D C 0.356 176.753 176.300 0.163 0.000 1.078 379 D CA -0.263 53.793 54.000 0.094 0.000 0.896 379 D CB 1.342 42.167 40.800 0.042 0.000 1.194 379 D HN -0.035 nan 8.370 nan 0.000 0.429 380 T N 1.367 115.994 114.554 0.121 0.000 2.708 380 T HA -0.153 4.201 4.350 0.006 0.000 0.266 380 T C 1.054 175.795 174.700 0.069 0.000 1.037 380 T CA 1.282 63.458 62.100 0.126 0.000 1.146 380 T CB -0.142 68.788 68.868 0.103 0.000 0.865 380 T HN 0.481 nan 8.240 nan 0.000 0.435 381 D N 0.818 121.228 120.400 0.015 0.000 2.144 381 D HA -0.064 4.580 4.640 0.006 0.000 0.199 381 D C 2.276 178.549 176.300 -0.044 0.000 0.984 381 D CA 1.123 55.095 54.000 -0.048 0.000 0.834 381 D CB -0.493 40.294 40.800 -0.023 0.000 0.955 381 D HN 0.330 nan 8.370 nan 0.000 0.465 382 T N -0.416 114.112 114.554 -0.042 0.000 2.746 382 T HA -0.157 4.197 4.350 0.006 0.000 0.267 382 T C 1.669 176.250 174.700 -0.198 0.000 1.039 382 T CA 0.877 62.893 62.100 -0.141 0.000 1.142 382 T CB -0.353 68.386 68.868 -0.215 0.000 0.866 382 T HN 0.312 nan 8.240 nan 0.000 0.444 383 W N 0.824 122.116 121.300 -0.012 0.000 2.436 383 W HA 0.003 4.696 4.660 0.056 0.000 0.284 383 W C 2.339 178.862 176.519 0.006 0.000 1.225 383 W CA -0.023 57.327 57.345 0.008 0.000 1.271 383 W CB -0.637 28.815 29.460 -0.014 0.000 1.114 383 W HN -0.008 nan 8.180 nan 0.000 0.559 384 V N 0.966 120.948 119.914 0.112 0.000 2.287 384 V HA -0.352 3.772 4.120 0.006 0.000 0.248 384 V C 2.150 178.269 176.094 0.042 0.000 1.053 384 V CA 2.036 64.336 62.300 -0.001 0.000 1.027 384 V CB -0.811 30.850 31.823 -0.270 0.000 0.646 384 V HN 0.185 nan 8.190 nan 0.000 0.447 385 K N -0.331 120.071 120.400 0.004 0.000 2.025 385 K HA -0.073 4.251 4.320 0.006 0.000 0.207 385 K C 2.091 178.711 176.600 0.035 0.000 1.049 385 K CA 1.545 57.836 56.287 0.007 0.000 0.933 385 K CB -0.320 32.164 32.500 -0.026 0.000 0.714 385 K HN 0.375 nan 8.250 nan 0.000 0.438 386 I N 1.248 121.827 120.570 0.015 0.000 2.127 386 I HA -0.315 3.858 4.170 0.006 0.000 0.241 386 I C 2.360 178.621 176.117 0.240 0.000 1.075 386 I CA 1.442 62.782 61.300 0.067 0.000 1.334 386 I CB -0.299 37.625 38.000 -0.127 0.000 1.040 386 I HN 0.113 nan 8.210 nan 0.000 0.405 387 I N 0.712 121.478 120.570 0.327 0.000 2.179 387 I HA -0.311 3.863 4.170 0.006 0.000 0.242 387 I C 1.969 178.173 176.117 0.144 0.000 1.088 387 I CA 1.889 63.396 61.300 0.345 0.000 1.357 387 I CB -0.565 37.654 38.000 0.366 0.000 1.051 387 I HN 0.285 nan 8.210 nan 0.000 0.409 388 N N 0.464 119.236 118.700 0.120 0.000 2.309 388 N HA -0.198 4.546 4.740 0.006 0.000 0.182 388 N C 1.741 177.269 175.510 0.031 0.000 1.018 388 N CA 0.692 53.784 53.050 0.071 0.000 0.876 388 N CB -0.038 38.521 38.487 0.120 0.000 0.972 388 N HN 0.132 nan 8.380 nan 0.000 0.434 389 K N 0.200 120.628 120.400 0.047 0.000 2.103 389 K HA -0.099 4.225 4.320 0.006 0.000 0.204 389 K C 1.739 178.330 176.600 -0.014 0.000 1.052 389 K CA 1.048 57.348 56.287 0.021 0.000 0.945 389 K CB -0.533 31.991 32.500 0.039 0.000 0.722 389 K HN 0.254 nan 8.250 nan 0.000 0.443 390 Y N 0.258 120.463 120.300 -0.160 0.000 2.145 390 Y HA -0.194 4.358 4.550 0.003 0.000 0.286 390 Y C 1.814 177.550 175.900 -0.274 0.000 1.145 390 Y CA 2.007 59.912 58.100 -0.325 0.000 1.148 390 Y CB -0.057 37.917 38.460 -0.809 0.000 0.981 390 Y HN -0.009 nan 8.280 nan 0.000 0.507 391 M N 0.120 119.619 119.600 -0.167 0.000 2.067 391 M HA -0.222 4.262 4.480 0.006 0.000 0.260 391 M C 1.703 177.899 176.300 -0.174 0.000 1.069 391 M CA 1.714 56.884 55.300 -0.217 0.000 1.117 391 M CB -1.233 31.198 32.600 -0.282 0.000 1.334 391 M HN 0.272 nan 8.290 nan 0.000 0.407 392 D N 0.029 120.366 120.400 -0.106 0.000 2.123 392 D HA -0.113 4.531 4.640 0.006 0.000 0.196 392 D C 1.987 178.229 176.300 -0.096 0.000 0.992 392 D CA 1.681 55.641 54.000 -0.067 0.000 0.833 392 D CB -0.456 40.327 40.800 -0.029 0.000 0.954 392 D HN 0.334 nan 8.370 nan 0.000 0.455 393 T N 1.038 115.508 114.554 -0.141 0.000 2.737 393 T HA -0.110 4.244 4.350 0.006 0.000 0.265 393 T C 1.971 176.571 174.700 -0.167 0.000 1.038 393 T CA 0.895 62.908 62.100 -0.146 0.000 1.144 393 T CB -0.057 68.712 68.868 -0.164 0.000 0.866 393 T HN 0.054 nan 8.240 nan 0.000 0.434 394 M N 1.241 120.669 119.600 -0.286 0.000 2.080 394 M HA -0.043 4.441 4.480 0.006 0.000 0.260 394 M C 2.272 178.544 176.300 -0.045 0.000 1.068 394 M CA 1.533 56.708 55.300 -0.209 0.000 1.109 394 M CB -1.047 31.328 32.600 -0.375 0.000 1.342 394 M HN 0.229 nan 8.290 nan 0.000 0.405 395 K N 0.010 120.361 120.400 -0.082 0.000 2.026 395 K HA -0.195 4.129 4.320 0.006 0.000 0.208 395 K C 1.939 178.510 176.600 -0.047 0.000 1.048 395 K CA 1.252 57.510 56.287 -0.049 0.000 0.929 395 K CB 0.068 32.540 32.500 -0.045 0.000 0.713 395 K HN 0.226 nan 8.250 nan 0.000 0.439 396 Q N -0.179 119.592 119.800 -0.049 0.000 2.226 396 Q HA -0.092 4.251 4.340 0.006 0.000 0.204 396 Q C 1.748 177.720 176.000 -0.047 0.000 0.975 396 Q CA 1.451 57.228 55.803 -0.044 0.000 0.866 396 Q CB -0.164 28.550 28.738 -0.040 0.000 0.915 396 Q HN 0.450 nan 8.270 nan 0.000 0.440 397 A N -0.700 122.101 122.820 -0.031 0.000 2.251 397 A HA 0.411 4.735 4.320 0.006 0.000 0.209 397 A C 1.406 178.897 177.584 -0.155 0.000 1.187 397 A CA 0.900 52.925 52.037 -0.020 0.000 0.823 397 A CB 0.013 19.069 19.000 0.094 0.000 0.846 397 A HN 0.393 nan 8.150 nan 0.000 0.486 398 G N -2.359 106.330 108.800 -0.185 0.000 2.179 398 G HA2 -0.236 3.728 3.960 0.006 0.000 0.220 398 G HA3 -0.236 3.728 3.960 0.006 0.000 0.220 398 G C -0.205 174.432 174.900 -0.438 0.000 0.990 398 G CA 0.036 44.943 45.100 -0.321 0.000 0.646 398 G HN 0.385 nan 8.290 nan 0.000 0.517 399 Y N 1.594 121.848 120.300 -0.076 0.000 2.454 399 Y HA 0.467 5.021 4.550 0.006 0.000 0.345 399 Y C 1.609 177.453 175.900 -0.094 0.000 0.970 399 Y CA 0.041 58.093 58.100 -0.080 0.000 1.204 399 Y CB 1.147 39.552 38.460 -0.091 0.000 1.122 399 Y HN 0.380 nan 8.280 nan 0.000 0.514 400 Q N 0.018 119.835 119.800 0.029 0.000 2.352 400 Q HA 0.099 4.443 4.340 0.006 0.000 0.212 400 Q C 0.016 175.989 176.000 -0.044 0.000 0.888 400 Q CA 0.070 55.864 55.803 -0.016 0.000 0.934 400 Q CB 0.356 29.084 28.738 -0.018 0.000 1.093 400 Q HN 0.372 nan 8.270 nan 0.000 0.523 401 N N 1.454 120.149 118.700 -0.009 0.000 3.105 401 N HA 0.238 4.982 4.740 0.006 0.000 0.256 401 N C -1.836 173.604 175.510 -0.117 0.000 1.174 401 N CA -0.194 52.840 53.050 -0.027 0.000 1.030 401 N CB 0.874 39.407 38.487 0.076 0.000 1.305 401 N HN -0.015 nan 8.380 nan 0.000 0.509 402 V N 2.840 122.532 119.914 -0.370 0.000 2.638 402 V HA 0.529 4.653 4.120 0.006 0.000 0.306 402 V C -0.992 174.777 176.094 -0.541 0.000 1.052 402 V CA -0.716 61.407 62.300 -0.296 0.000 0.885 402 V CB 0.959 32.695 31.823 -0.144 0.000 0.999 402 V HN 0.246 nan 8.190 nan 0.000 0.424 403 Y N 1.826 122.118 120.300 -0.012 0.000 2.669 403 Y HA 0.724 5.278 4.550 0.006 0.000 0.335 403 Y C -0.158 175.946 175.900 0.341 0.000 1.116 403 Y CA -1.080 57.103 58.100 0.138 0.000 1.081 403 Y CB 2.073 40.590 38.460 0.096 0.000 1.297 403 Y HN 0.355 nan 8.280 nan 0.000 0.484 404 V N 1.418 121.714 119.914 0.636 0.000 2.472 404 V HA 0.275 4.399 4.120 0.006 0.000 0.290 404 V C -1.258 175.191 176.094 0.593 0.000 1.037 404 V CA -0.864 61.765 62.300 0.547 0.000 0.908 404 V CB 1.337 33.378 31.823 0.363 0.000 0.985 404 V HN 0.647 nan 8.190 nan 0.000 0.454 405 Y N 3.896 124.388 120.300 0.320 0.000 2.377 405 Y HA 0.762 5.315 4.550 0.005 0.000 0.339 405 Y C 0.022 175.799 175.900 -0.205 0.000 1.011 405 Y CA 0.142 58.228 58.100 -0.024 0.000 1.093 405 Y CB 1.911 40.195 38.460 -0.293 0.000 1.201 405 Y HN 0.690 nan 8.280 nan 0.000 0.455 406 S N 3.601 118.690 115.700 -1.018 0.000 2.757 406 S HA 0.485 4.959 4.470 0.006 0.000 0.285 406 S C -1.891 172.100 174.600 -1.014 0.000 1.196 406 S CA -0.644 56.959 58.200 -0.995 0.000 0.856 406 S CB 0.324 63.123 63.200 -0.668 0.000 1.212 406 S HN 0.741 nan 8.310 nan 0.000 0.516 407 Y N 0.656 120.495 120.300 -0.767 0.000 2.387 407 Y HA 0.663 5.217 4.550 0.005 0.000 0.330 407 Y C 1.371 176.914 175.900 -0.597 0.000 1.133 407 Y CA -0.876 56.835 58.100 -0.649 0.000 1.152 407 Y CB 0.725 38.870 38.460 -0.524 0.000 1.215 407 Y HN 0.789 nan 8.280 nan 0.000 0.466 408 R N 1.065 121.294 120.500 -0.452 0.000 2.113 408 R HA -0.230 4.114 4.340 0.006 0.000 0.244 408 R C 2.099 178.104 176.300 -0.491 0.000 1.142 408 R CA 2.679 58.397 56.100 -0.637 0.000 0.953 408 R CB -0.428 29.618 30.300 -0.424 0.000 0.860 408 R HN 0.997 nan 8.270 nan 0.000 0.438 409 S N 0.017 115.575 115.700 -0.237 0.000 2.383 409 S HA -0.138 4.335 4.470 0.006 0.000 0.227 409 S C 1.968 176.388 174.600 -0.301 0.000 1.026 409 S CA 0.957 59.061 58.200 -0.160 0.000 0.981 409 S CB -0.325 62.883 63.200 0.014 0.000 0.818 409 S HN 0.321 nan 8.310 nan 0.000 0.472 410 L N 1.184 122.017 121.223 -0.649 0.000 2.093 410 L HA 0.245 4.588 4.340 0.006 0.000 0.208 410 L C 2.312 178.883 176.870 -0.498 0.000 1.085 410 L CA 1.376 55.776 54.840 -0.732 0.000 0.755 410 L CB -0.578 40.693 42.059 -1.314 0.000 0.904 410 L HN 0.349 nan 8.230 nan 0.000 0.435 411 L N -1.406 119.496 121.223 -0.534 0.000 2.275 411 L HA -0.183 4.161 4.340 0.006 0.000 0.215 411 L C 2.214 179.038 176.870 -0.076 0.000 1.119 411 L CA 0.855 55.486 54.840 -0.349 0.000 0.790 411 L CB -0.374 41.277 42.059 -0.679 0.000 0.919 411 L HN 0.367 nan 8.230 nan 0.000 0.443 412 Q N -1.083 118.650 119.800 -0.112 0.000 2.425 412 Q HA -0.046 4.298 4.340 0.006 0.000 0.204 412 Q C 1.459 177.467 176.000 0.014 0.000 0.933 412 Q CA 1.297 57.132 55.803 0.054 0.000 0.939 412 Q CB 0.341 29.100 28.738 0.034 0.000 1.044 412 Q HN 0.679 nan 8.270 nan 0.000 0.513 413 T N -3.460 111.059 114.554 -0.058 0.000 2.977 413 T HA 0.100 4.454 4.350 0.006 0.000 0.152 413 T C 1.429 176.095 174.700 -0.057 0.000 0.867 413 T CA -0.381 61.689 62.100 -0.050 0.000 0.917 413 T CB -0.237 68.587 68.868 -0.072 0.000 2.051 413 T HN -0.052 nan 8.240 nan 0.000 0.350 414 R N 0.626 121.055 120.500 -0.117 0.000 2.117 414 R HA 0.105 4.449 4.340 0.006 0.000 0.243 414 R C 1.799 178.045 176.300 -0.091 0.000 1.143 414 R CA 1.415 57.448 56.100 -0.112 0.000 0.968 414 R CB -0.518 29.654 30.300 -0.213 0.000 0.863 414 R HN 0.550 nan 8.270 nan 0.000 0.444 415 L N 0.422 121.560 121.223 -0.141 0.000 2.667 415 L HA 0.177 4.521 4.340 0.006 0.000 0.232 415 L C 0.484 177.376 176.870 0.037 0.000 1.138 415 L CA -0.108 54.682 54.840 -0.082 0.000 0.921 415 L CB 0.217 42.157 42.059 -0.199 0.000 1.180 415 L HN -0.011 nan 8.230 nan 0.000 0.487 416 K N 1.283 121.716 120.400 0.056 0.000 2.110 416 K HA 0.092 4.416 4.320 0.006 0.000 0.260 416 K C -0.927 175.750 176.600 0.128 0.000 1.126 416 K CA 0.094 56.449 56.287 0.112 0.000 1.005 416 K CB -0.105 32.458 32.500 0.105 0.000 1.336 416 K HN 0.133 nan 8.250 nan 0.000 0.369 417 H N 2.694 121.752 119.070 -0.019 0.000 3.026 417 H HA 0.205 4.768 4.556 0.012 0.000 0.352 417 H C -2.352 172.824 175.328 -0.254 0.000 1.090 417 H CA -1.496 54.501 56.048 -0.086 0.000 1.268 417 H CB 2.054 31.806 29.762 -0.015 0.000 1.816 417 H HN 0.241 nan 8.280 nan 0.000 0.518 418 P HA -0.177 nan 4.420 nan 0.000 0.217 418 P C 0.538 177.650 177.300 -0.313 0.000 1.151 418 P CA 1.436 63.961 63.100 -0.959 0.000 0.849 418 P CB 0.317 31.552 31.700 -0.776 0.000 0.787 419 D N -1.766 118.712 120.400 0.130 0.000 2.363 419 D HA 0.045 4.688 4.640 0.006 0.000 0.220 419 D C 1.802 178.236 176.300 0.224 0.000 0.994 419 D CA 0.601 54.711 54.000 0.184 0.000 0.890 419 D CB 0.014 40.969 40.800 0.259 0.000 0.906 419 D HN 0.274 nan 8.370 nan 0.000 0.530 420 I N -0.146 120.561 120.570 0.227 0.000 2.685 420 I HA -0.068 4.106 4.170 0.006 0.000 0.251 420 I C 2.224 178.488 176.117 0.245 0.000 1.102 420 I CA 0.174 61.641 61.300 0.278 0.000 1.442 420 I CB 0.141 38.266 38.000 0.210 0.000 1.194 420 I HN -0.138 nan 8.210 nan 0.000 0.448 421 L N 1.688 123.003 121.223 0.152 0.000 2.187 421 L HA -0.214 4.130 4.340 0.006 0.000 0.213 421 L C 2.547 179.578 176.870 0.269 0.000 1.100 421 L CA 1.376 56.356 54.840 0.234 0.000 0.765 421 L CB -0.706 41.512 42.059 0.264 0.000 0.904 421 L HN 0.357 nan 8.230 nan 0.000 0.437 422 K N -0.867 119.609 120.400 0.128 0.000 2.280 422 K HA -0.186 4.137 4.320 0.006 0.000 0.202 422 K C 1.347 178.043 176.600 0.159 0.000 1.047 422 K CA 1.341 57.702 56.287 0.124 0.000 0.942 422 K CB -0.277 32.180 32.500 -0.072 0.000 0.739 422 K HN 0.451 nan 8.250 nan 0.000 0.457 423 H N 0.373 119.651 119.070 0.347 0.000 2.551 423 H HA 0.191 4.752 4.556 0.007 0.000 0.271 423 H C -0.207 175.371 175.328 0.417 0.000 0.984 423 H CA -0.106 56.183 56.048 0.401 0.000 1.164 423 H CB 0.567 30.509 29.762 0.299 0.000 1.437 423 H HN -0.054 nan 8.280 nan 0.000 0.550 424 V N 4.126 124.256 119.914 0.360 0.000 2.348 424 V HA 0.059 4.183 4.120 0.006 0.000 0.270 424 V C 0.776 176.828 176.094 -0.070 0.000 1.037 424 V CA -0.375 62.066 62.300 0.235 0.000 0.872 424 V CB 1.091 33.069 31.823 0.258 0.000 1.002 424 V HN 0.522 nan 8.190 nan 0.000 0.464 425 N N 3.125 121.743 118.700 -0.137 0.000 2.232 425 N HA 0.044 4.788 4.740 0.006 0.000 0.240 425 N C -0.953 174.508 175.510 -0.081 0.000 1.307 425 N CA -0.316 52.466 53.050 -0.447 0.000 0.859 425 N CB 0.551 38.292 38.487 -1.243 0.000 1.260 425 N HN 0.579 nan 8.380 nan 0.000 0.501 426 W N 1.524 122.768 121.300 -0.093 0.000 2.802 426 W HA 0.626 5.291 4.660 0.007 0.000 0.331 426 W C -1.984 174.506 176.519 -0.049 0.000 1.021 426 W CA -1.032 56.237 57.345 -0.127 0.000 1.259 426 W CB 1.092 30.440 29.460 -0.186 0.000 1.323 426 W HN -0.160 nan 8.180 nan 0.000 0.432 427 V N 5.442 125.380 119.914 0.040 0.000 2.588 427 V HA 0.793 4.917 4.120 0.006 0.000 0.304 427 V C 0.016 176.061 176.094 -0.082 0.000 1.042 427 V CA -1.013 61.165 62.300 -0.204 0.000 0.877 427 V CB 1.248 32.988 31.823 -0.137 0.000 0.996 427 V HN 0.647 nan 8.190 nan 0.000 0.425 428 A N 3.596 126.206 122.820 -0.350 0.000 2.290 428 A HA 0.936 5.260 4.320 0.006 0.000 0.310 428 A C 0.094 177.571 177.584 -0.178 0.000 1.202 428 A CA -0.016 51.904 52.037 -0.196 0.000 0.837 428 A CB 0.987 19.770 19.000 -0.362 0.000 1.139 428 A HN 1.754 nan 8.150 nan 0.000 0.509 429 A N 2.295 125.139 122.820 0.040 0.000 2.541 429 A HA 0.530 4.853 4.320 0.006 0.000 0.285 429 A C -1.517 176.272 177.584 0.341 0.000 1.058 429 A CA -0.518 51.567 52.037 0.080 0.000 0.886 429 A CB 0.267 19.395 19.000 0.214 0.000 1.411 429 A HN 0.738 nan 8.150 nan 0.000 0.403 430 Y N 2.339 122.752 120.300 0.188 0.000 2.830 430 Y HA 0.404 4.958 4.550 0.007 0.000 0.371 430 Y C 1.294 177.315 175.900 0.202 0.000 1.246 430 Y CA -0.095 58.096 58.100 0.152 0.000 1.890 430 Y CB -0.631 37.854 38.460 0.042 0.000 1.995 430 Y HN 0.656 nan 8.280 nan 0.000 0.430 431 T N -4.291 110.541 114.554 0.463 0.000 2.858 431 T HA 0.327 4.681 4.350 0.006 0.000 0.285 431 T C 0.902 175.855 174.700 0.422 0.000 1.052 431 T CA -0.945 61.367 62.100 0.353 0.000 1.009 431 T CB 1.334 70.356 68.868 0.257 0.000 1.241 431 T HN 0.062 nan 8.240 nan 0.000 0.542 432 N N 0.588 119.456 118.700 0.280 0.000 2.309 432 N HA 0.233 4.977 4.740 0.006 0.000 0.182 432 N C 0.442 176.122 175.510 0.284 0.000 1.018 432 N CA 0.999 54.201 53.050 0.253 0.000 0.876 432 N CB -0.327 38.250 38.487 0.149 0.000 0.972 432 N HN 0.929 nan 8.380 nan 0.000 0.434 433 A N -0.813 122.123 122.820 0.193 0.000 2.594 433 A HA 0.459 4.782 4.320 0.006 0.000 0.295 433 A C 0.457 177.864 177.584 -0.295 0.000 1.071 433 A CA -0.627 51.376 52.037 -0.057 0.000 0.685 433 A CB 0.649 19.602 19.000 -0.078 0.000 1.285 433 A HN 0.005 nan 8.150 nan 0.000 0.405 434 L N 1.150 121.843 121.223 -0.884 0.000 2.027 434 L HA 0.113 4.457 4.340 0.006 0.000 0.206 434 L C 1.142 177.861 176.870 -0.251 0.000 1.074 434 L CA 2.728 57.102 54.840 -0.777 0.000 0.745 434 L CB -0.783 40.602 42.059 -1.122 0.000 0.898 434 L HN 1.017 nan 8.230 nan 0.000 0.433 435 E N -1.054 119.026 120.200 -0.201 0.000 2.183 435 E HA -0.300 4.054 4.350 0.006 0.000 0.196 435 E C -1.012 175.624 176.600 0.061 0.000 1.364 435 E CA 0.524 56.885 56.400 -0.065 0.000 0.700 435 E CB -1.127 28.546 29.700 -0.045 0.000 1.106 435 E HN 0.494 nan 8.360 nan 0.000 0.347 436 W N 1.963 123.175 121.300 -0.147 0.000 3.211 436 W HA 0.401 5.065 4.660 0.006 0.000 0.335 436 W C -1.309 175.168 176.519 -0.069 0.000 1.113 436 W CA -0.697 56.588 57.345 -0.100 0.000 1.235 436 W CB 1.325 30.720 29.460 -0.108 0.000 1.365 436 W HN -0.044 nan 8.180 nan 0.000 0.476 437 E N 3.829 123.558 120.200 -0.786 0.000 2.183 437 E HA 0.220 4.574 4.350 0.006 0.000 0.271 437 E C -1.212 174.694 176.600 -1.155 0.000 0.919 437 E CA -0.823 55.138 56.400 -0.733 0.000 0.781 437 E CB 2.094 31.553 29.700 -0.402 0.000 1.140 437 E HN 0.582 nan 8.360 nan 0.000 0.402 438 N N 3.738 121.945 118.700 -0.822 0.000 2.623 438 N HA 0.240 4.984 4.740 0.006 0.000 0.256 438 N C -2.059 173.261 175.510 -0.316 0.000 1.045 438 N CA -1.731 50.959 53.050 -0.601 0.000 0.863 438 N CB 1.107 39.339 38.487 -0.426 0.000 1.182 438 N HN -0.020 nan 8.380 nan 0.000 0.523 439 P HA -0.025 nan 4.420 nan 0.000 0.230 439 P C -0.116 176.888 177.300 -0.493 0.000 1.158 439 P CA 0.847 63.633 63.100 -0.523 0.000 0.769 439 P CB 0.051 31.303 31.700 -0.747 0.000 0.807 440 Y N -3.211 117.074 120.300 -0.025 0.000 2.478 440 Y HA 0.205 4.761 4.550 0.009 0.000 0.261 440 Y C 0.785 176.740 175.900 0.091 0.000 1.127 440 Y CA -0.241 57.873 58.100 0.024 0.000 1.288 440 Y CB -0.197 38.289 38.460 0.043 0.000 1.084 440 Y HN -0.090 nan 8.280 nan 0.000 0.530 441 Y N -0.029 120.325 120.300 0.090 0.000 2.425 441 Y HA 0.624 5.178 4.550 0.007 0.000 0.344 441 Y C -0.711 175.195 175.900 0.011 0.000 0.969 441 Y CA -1.381 56.767 58.100 0.080 0.000 1.052 441 Y CB 1.799 40.332 38.460 0.121 0.000 1.215 441 Y HN -0.259 nan 8.280 nan 0.000 0.451 442 S N 4.073 119.272 115.700 -0.835 0.000 2.571 442 S HA 0.893 5.366 4.470 0.006 0.000 0.284 442 S C -0.449 173.676 174.600 -0.793 0.000 1.128 442 S CA 0.396 58.256 58.200 -0.566 0.000 0.970 442 S CB 0.913 63.943 63.200 -0.282 0.000 1.039 442 S HN 1.599 nan 8.310 nan 0.000 0.485 443 G N 2.937 111.514 108.800 -0.371 0.000 2.320 443 G HA2 0.104 4.068 3.960 0.006 0.000 0.274 443 G HA3 0.104 4.068 3.960 0.006 0.000 0.274 443 G C -1.171 173.782 174.900 0.088 0.000 1.324 443 G CA -0.730 44.283 45.100 -0.145 0.000 0.957 443 G HN 0.812 nan 8.290 nan 0.000 0.481 444 E N 0.786 121.064 120.200 0.131 0.000 2.384 444 E HA 0.468 4.822 4.350 0.006 0.000 0.266 444 E C 0.284 176.863 176.600 -0.034 0.000 1.012 444 E CA 0.306 56.756 56.400 0.084 0.000 0.901 444 E CB 0.283 30.092 29.700 0.182 0.000 0.967 444 E HN 0.663 nan 8.360 nan 0.000 0.435 445 K N 1.485 121.625 120.400 -0.433 0.000 2.555 445 K HA 0.659 4.983 4.320 0.006 0.000 0.279 445 K C -0.929 174.871 176.600 -1.334 0.000 0.986 445 K CA -1.157 54.690 56.287 -0.733 0.000 0.880 445 K CB 1.644 33.856 32.500 -0.479 0.000 1.474 445 K HN 0.432 nan 8.250 nan 0.000 0.433 446 G N 0.226 108.233 108.800 -1.322 0.000 2.482 446 G HA2 0.537 4.501 3.960 0.006 0.000 0.317 446 G HA3 0.537 4.501 3.960 0.006 0.000 0.317 446 G C -2.292 172.640 174.900 0.055 0.000 1.241 446 G CA -0.705 43.682 45.100 -1.187 0.000 0.967 446 G HN 0.565 nan 8.290 nan 0.000 0.482 447 W N 2.629 124.064 121.300 0.225 0.000 2.424 447 W HA 0.500 5.163 4.660 0.005 0.000 0.318 447 W C -0.226 176.553 176.519 0.432 0.000 1.016 447 W CA -1.557 55.997 57.345 0.348 0.000 1.268 447 W CB 1.393 31.081 29.460 0.381 0.000 1.297 447 W HN 0.481 nan 8.180 nan 0.000 0.428 448 Q N 5.322 125.336 119.800 0.357 0.000 2.381 448 Q HA -0.005 4.339 4.340 0.006 0.000 0.243 448 Q C 0.240 176.141 176.000 -0.165 0.000 1.154 448 Q CA -0.015 55.869 55.803 0.135 0.000 0.899 448 Q CB 0.297 29.192 28.738 0.261 0.000 1.396 448 Q HN 0.737 nan 8.270 nan 0.000 0.485 449 Y N 1.059 121.011 120.300 -0.579 0.000 2.462 449 Y HA 0.388 4.942 4.550 0.007 0.000 0.261 449 Y C 0.228 176.043 175.900 -0.141 0.000 1.146 449 Y CA -0.305 57.317 58.100 -0.797 0.000 1.283 449 Y CB 0.731 38.246 38.460 -1.575 0.000 1.090 449 Y HN 0.317 nan 8.280 nan 0.000 0.526 450 T N -0.012 114.172 114.554 -0.617 0.000 2.942 450 T HA 0.388 4.741 4.350 0.006 0.000 0.327 450 T C -0.115 174.050 174.700 -0.891 0.000 1.360 450 T CA -0.133 61.560 62.100 -0.678 0.000 1.055 450 T CB 1.275 69.885 68.868 -0.429 0.000 1.261 450 T HN 0.199 nan 8.240 nan 0.000 0.485 451 S N 0.800 115.897 115.700 -1.006 0.000 2.730 451 S HA 0.235 4.709 4.470 0.006 0.000 0.244 451 S C 0.914 175.256 174.600 -0.431 0.000 1.022 451 S CA 0.352 58.147 58.200 -0.675 0.000 1.014 451 S CB 0.002 62.779 63.200 -0.705 0.000 0.963 451 S HN 0.806 nan 8.310 nan 0.000 0.540 452 S N -0.264 115.199 115.700 -0.396 0.000 2.855 452 S HA 0.363 4.837 4.470 0.006 0.000 0.249 452 S C -0.271 174.089 174.600 -0.401 0.000 1.033 452 S CA -0.426 57.569 58.200 -0.342 0.000 1.038 452 S CB 0.116 63.193 63.200 -0.205 0.000 0.960 452 S HN 0.318 nan 8.310 nan 0.000 0.548 453 E N 1.429 121.424 120.200 -0.342 0.000 2.366 453 E HA 0.412 4.766 4.350 0.006 0.000 0.266 453 E C -1.417 174.933 176.600 -0.416 0.000 1.051 453 E CA -0.298 55.965 56.400 -0.227 0.000 0.884 453 E CB 0.367 30.017 29.700 -0.085 0.000 1.006 453 E HN 0.442 nan 8.360 nan 0.000 0.417 454 Y N 2.815 123.133 120.300 0.029 0.000 2.360 454 Y HA 0.450 5.004 4.550 0.007 0.000 0.337 454 Y C 0.209 176.121 175.900 0.019 0.000 1.039 454 Y CA -0.522 57.588 58.100 0.016 0.000 1.109 454 Y CB 1.279 39.753 38.460 0.023 0.000 1.201 454 Y HN 0.324 nan 8.280 nan 0.000 0.458 455 M N 3.008 122.685 119.600 0.129 0.000 2.518 455 M HA 0.361 4.845 4.480 0.006 0.000 0.300 455 M C -0.828 175.498 176.300 0.043 0.000 1.175 455 M CA -1.390 53.950 55.300 0.066 0.000 0.890 455 M CB 2.039 34.644 32.600 0.008 0.000 1.710 455 M HN 0.422 nan 8.290 nan 0.000 0.453 456 K N 1.163 121.579 120.400 0.028 0.000 2.484 456 K HA 0.177 4.501 4.320 0.006 0.000 0.280 456 K C 1.041 177.622 176.600 -0.033 0.000 1.013 456 K CA 0.897 57.187 56.287 0.005 0.000 1.029 456 K CB -0.068 32.436 32.500 0.008 0.000 0.902 456 K HN 1.019 nan 8.250 nan 0.000 0.481 457 G N 2.101 110.874 108.800 -0.045 0.000 2.179 457 G HA2 -0.259 3.704 3.960 0.006 0.000 0.260 457 G HA3 -0.259 3.704 3.960 0.006 0.000 0.260 457 G C 0.129 174.948 174.900 -0.136 0.000 0.977 457 G CA -0.039 45.006 45.100 -0.091 0.000 0.641 457 G HN 0.530 nan 8.290 nan 0.000 0.533 458 I N 0.713 121.226 120.570 -0.096 0.000 2.498 458 I HA 0.328 4.502 4.170 0.006 0.000 0.290 458 I C 0.152 176.252 176.117 -0.028 0.000 1.032 458 I CA -0.837 60.401 61.300 -0.104 0.000 1.073 458 I CB 1.878 39.806 38.000 -0.119 0.000 1.251 458 I HN 0.034 nan 8.210 nan 0.000 0.426 459 Q N 4.153 123.935 119.800 -0.029 0.000 2.288 459 Q HA 0.551 4.894 4.340 0.006 0.000 0.258 459 Q C 0.486 176.513 176.000 0.045 0.000 0.957 459 Q CA -0.050 55.762 55.803 0.015 0.000 0.919 459 Q CB 1.568 30.304 28.738 -0.003 0.000 1.185 459 Q HN 0.935 nan 8.270 nan 0.000 0.408 460 G N 2.123 110.996 108.800 0.123 0.000 2.698 460 G HA2 -0.234 3.730 3.960 0.006 0.000 0.225 460 G HA3 -0.234 3.730 3.960 0.006 0.000 0.225 460 G C -0.845 174.079 174.900 0.039 0.000 1.345 460 G CA -0.945 44.238 45.100 0.138 0.000 0.871 460 G HN 0.597 nan 8.290 nan 0.000 0.540 461 R N -1.146 119.277 120.500 -0.129 0.000 2.528 461 R HA 0.621 4.964 4.340 0.006 0.000 0.271 461 R C -0.141 176.014 176.300 -0.243 0.000 1.056 461 R CA -0.470 55.384 56.100 -0.410 0.000 1.117 461 R CB 1.375 31.416 30.300 -0.432 0.000 1.085 461 R HN 0.532 nan 8.270 nan 0.000 0.530 462 V N 1.113 120.864 119.914 -0.271 0.000 2.789 462 V HA 0.183 4.307 4.120 0.006 0.000 0.311 462 V C -0.746 175.228 176.094 -0.199 0.000 1.073 462 V CA -1.132 61.068 62.300 -0.167 0.000 0.921 462 V CB 2.225 33.978 31.823 -0.116 0.000 1.009 462 V HN 0.636 nan 8.190 nan 0.000 0.426 463 D N 2.304 122.614 120.400 -0.149 0.000 2.308 463 D HA 0.548 5.192 4.640 0.006 0.000 0.251 463 D C -0.430 175.776 176.300 -0.158 0.000 1.127 463 D CA 0.203 54.092 54.000 -0.184 0.000 0.876 463 D CB 1.849 42.599 40.800 -0.083 0.000 1.176 463 D HN 0.320 nan 8.370 nan 0.000 0.446 464 V N 1.240 120.970 119.914 -0.305 0.000 2.789 464 V HA 0.578 4.702 4.120 0.006 0.000 0.311 464 V C -0.017 175.840 176.094 -0.395 0.000 1.073 464 V CA -0.741 61.393 62.300 -0.276 0.000 0.921 464 V CB 2.258 33.932 31.823 -0.247 0.000 1.009 464 V HN 0.467 nan 8.190 nan 0.000 0.426 465 S N 1.390 117.114 115.700 0.040 0.000 2.599 465 S HA 0.703 5.177 4.470 0.006 0.000 0.294 465 S C -0.869 174.034 174.600 0.505 0.000 1.094 465 S CA -0.582 57.795 58.200 0.296 0.000 0.931 465 S CB 2.253 65.823 63.200 0.616 0.000 1.093 465 S HN 0.754 nan 8.310 nan 0.000 0.488 466 V N 2.950 123.135 119.914 0.450 0.000 2.435 466 V HA 0.526 4.650 4.120 0.006 0.000 0.290 466 V C -1.306 175.169 176.094 0.635 0.000 1.030 466 V CA -0.548 62.012 62.300 0.432 0.000 0.881 466 V CB 0.903 32.597 31.823 -0.214 0.000 0.983 466 V HN 0.889 nan 8.190 nan 0.000 0.445 467 W N 8.345 129.886 121.300 0.401 0.000 2.478 467 W HA 0.562 5.225 4.660 0.005 0.000 0.318 467 W C -0.922 175.844 176.519 0.413 0.000 1.062 467 W CA -0.451 57.084 57.345 0.317 0.000 1.210 467 W CB 1.845 31.437 29.460 0.220 0.000 1.325 467 W HN 0.804 nan 8.180 nan 0.000 0.496 468 Y N 0.000 120.422 120.300 0.204 0.000 2.660 468 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 468 Y CA 0.000 58.217 58.100 0.195 0.000 1.940 468 Y CB 0.000 38.554 38.460 0.157 0.000 1.050 468 Y HN 0.000 nan 8.280 nan 0.000 0.758