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 1bg9_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVLFQGFNWE SWKHNGGWYN FLMGKVDDIA AAGITHVWLP PASQSVAEQG DATA SEQUENCE YMPGRLYDLD ASKYGNKAQL KSLIGALHGK GVKAIADIVI NHRTAEHKDG DATA SEQUENCE RGIYCIFEGG TPDARLDWGP HMICRDDRPY ADGTGNPDTG ADFGAAPDID DATA SEQUENCE HLNLRVQKEL VEWLNWLKAD IGFDGWRFDF AKGYSADVAK IYIDRSEPSF DATA SEQUENCE AVAEIWTSLA YGGDGKPNLN QDQHRQELVN WVDKVGGKGP ATTFDFTTKG DATA SEQUENCE ILNVAVEGEL WRLRGTDGKA PGMIGWWPAK AVTFVDNHDT GSTQHMWPFP DATA SEQUENCE SDRVMQGYAY ILTHPGTPCI FYDHFFDWGL KEEIDRLVSV RTRHGIHNES DATA SEQUENCE KLQIIEADAD LYLAEIDGKV IVKLGPRYDV GNLIPGGFKV AAHGNDYAVW DATA SEQUENCE EKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.038 176.000 0.063 0.000 1.003 1 Q CA 0.000 55.852 55.803 0.082 0.000 1.022 1 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 2 V N 2.678 122.634 119.914 0.069 0.000 2.487 2 V HA 0.733 4.853 4.120 -0.001 0.000 0.298 2 V C -1.065 175.077 176.094 0.080 0.000 1.028 2 V CA -0.574 61.764 62.300 0.064 0.000 0.860 2 V CB 1.016 32.868 31.823 0.047 0.000 0.991 2 V HN 0.750 nan 8.190 nan 0.000 0.427 3 L N 5.653 126.929 121.223 0.088 0.000 2.399 3 L HA 0.619 4.959 4.340 -0.001 0.000 0.265 3 L C -0.499 176.527 176.870 0.259 0.000 1.089 3 L CA -0.369 54.558 54.840 0.145 0.000 0.802 3 L CB 1.501 43.638 42.059 0.130 0.000 1.180 3 L HN 0.775 nan 8.230 nan 0.000 0.454 4 F N 1.034 121.065 119.950 0.134 0.000 2.563 4 F HA 0.337 4.863 4.527 -0.001 0.000 0.316 4 F C -0.257 175.698 175.800 0.258 0.000 1.076 4 F CA -0.619 57.449 58.000 0.113 0.000 0.921 4 F CB 1.919 40.920 39.000 0.002 0.000 1.209 4 F HN 0.407 nan 8.300 nan 0.000 0.462 5 Q N 3.138 122.745 119.800 -0.322 0.000 2.400 5 Q HA 0.400 4.740 4.340 -0.001 0.000 0.255 5 Q C -0.023 175.719 176.000 -0.429 0.000 1.008 5 Q CA -0.453 55.186 55.803 -0.274 0.000 0.841 5 Q CB 1.181 29.675 28.738 -0.406 0.000 1.220 5 Q HN 0.991 nan 8.270 nan 0.000 0.474 6 G N 4.753 113.618 108.800 0.108 0.000 3.530 6 G HA2 0.362 4.322 3.960 -0.001 0.000 0.269 6 G HA3 0.362 4.322 3.960 -0.001 0.000 0.269 6 G C -0.617 174.642 174.900 0.599 0.000 1.314 6 G CA 0.010 45.408 45.100 0.496 0.000 1.441 6 G HN 0.602 nan 8.290 nan 0.000 0.595 7 F N -1.708 118.215 119.950 -0.045 0.000 2.878 7 F HA 0.570 5.097 4.527 -0.001 0.000 0.322 7 F C -1.241 174.352 175.800 -0.346 0.000 1.154 7 F CA -1.800 55.974 58.000 -0.377 0.000 0.896 7 F CB 0.606 39.306 39.000 -0.501 0.000 1.313 7 F HN 0.142 nan 8.300 nan 0.000 0.451 8 N N -1.197 117.338 118.700 -0.274 0.000 3.418 8 N HA 0.205 4.944 4.740 -0.001 0.000 0.316 8 N C -0.556 175.133 175.510 0.299 0.000 1.601 8 N CA -0.819 52.237 53.050 0.011 0.000 0.805 8 N CB 0.583 39.089 38.487 0.033 0.000 1.873 8 N HN 0.938 nan 8.380 nan 0.000 0.615 9 W N -0.161 121.243 121.300 0.174 0.000 2.595 9 W HA 0.053 4.712 4.660 -0.001 0.000 0.257 9 W C 0.056 176.715 176.519 0.232 0.000 1.267 9 W CA 0.838 58.337 57.345 0.255 0.000 1.300 9 W CB 0.375 29.960 29.460 0.209 0.000 1.120 9 W HN 0.525 nan 8.180 nan 0.000 0.618 10 E N -0.583 119.681 120.200 0.108 0.000 2.472 10 E HA -0.011 4.339 4.350 -0.001 0.000 0.196 10 E C 1.939 178.336 176.600 -0.338 0.000 1.033 10 E CA 0.212 56.542 56.400 -0.118 0.000 0.886 10 E CB 0.152 29.822 29.700 -0.049 0.000 0.944 10 E HN 0.040 nan 8.360 nan 0.000 0.492 11 S N 1.406 116.902 115.700 -0.340 0.000 2.400 11 S HA -0.133 4.337 4.470 -0.001 0.000 0.232 11 S C 1.578 175.984 174.600 -0.324 0.000 1.025 11 S CA 1.115 58.914 58.200 -0.668 0.000 0.993 11 S CB -0.355 62.035 63.200 -1.351 0.000 0.808 11 S HN 0.581 nan 8.310 nan 0.000 0.478 12 W N 2.167 123.225 121.300 -0.404 0.000 2.392 12 W HA -0.018 4.641 4.660 -0.001 0.000 0.279 12 W C 1.012 177.345 176.519 -0.310 0.000 1.225 12 W CA 0.713 57.696 57.345 -0.603 0.000 1.233 12 W CB -0.712 28.255 29.460 -0.822 0.000 1.122 12 W HN 0.251 nan 8.180 nan 0.000 0.561 13 K N 0.177 119.820 120.400 -1.262 0.000 2.365 13 K HA -0.152 4.167 4.320 -0.001 0.000 0.199 13 K C 0.309 176.615 176.600 -0.489 0.000 1.045 13 K CA 0.433 56.023 56.287 -1.161 0.000 0.962 13 K CB -0.538 31.303 32.500 -1.099 0.000 0.759 13 K HN 0.047 nan 8.250 nan 0.000 0.469 14 H N 1.928 120.790 119.070 -0.347 0.000 3.094 14 H HA -0.058 4.498 4.556 -0.001 0.000 0.320 14 H C 0.172 175.414 175.328 -0.144 0.000 1.000 14 H CA 0.398 56.331 56.048 -0.193 0.000 1.413 14 H CB 0.195 29.943 29.762 -0.024 0.000 1.405 14 H HN 0.091 nan 8.280 nan 0.000 0.586 15 N N 3.202 121.621 118.700 -0.468 0.000 2.440 15 N HA -0.027 4.713 4.740 -0.001 0.000 0.265 15 N C 0.744 176.234 175.510 -0.034 0.000 1.239 15 N CA 0.852 53.762 53.050 -0.234 0.000 0.909 15 N CB 0.096 38.431 38.487 -0.253 0.000 1.066 15 N HN 1.013 nan 8.380 nan 0.000 0.474 16 G N 2.253 111.066 108.800 0.021 0.000 2.176 16 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.253 16 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.253 16 G C 0.406 175.381 174.900 0.126 0.000 0.979 16 G CA 0.085 45.231 45.100 0.077 0.000 0.641 16 G HN 1.355 nan 8.290 nan 0.000 0.530 17 G N -1.808 107.086 108.800 0.156 0.000 3.190 17 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.686 17 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.686 17 G C 0.610 175.645 174.900 0.225 0.000 1.033 17 G CA 0.532 45.725 45.100 0.155 0.000 0.797 17 G HN 1.167 nan 8.290 nan 0.000 0.567 18 W N 2.866 124.173 121.300 0.012 0.000 2.358 18 W HA -0.183 4.477 4.660 -0.001 0.000 0.303 18 W C 1.822 178.424 176.519 0.137 0.000 1.208 18 W CA 2.150 59.508 57.345 0.021 0.000 1.274 18 W CB -0.098 29.414 29.460 0.086 0.000 1.138 18 W HN 0.728 nan 8.180 nan 0.000 0.515 19 Y N 1.030 121.437 120.300 0.178 0.000 2.181 19 Y HA -0.228 4.321 4.550 -0.001 0.000 0.288 19 Y C 2.428 178.274 175.900 -0.090 0.000 1.146 19 Y CA 1.327 59.429 58.100 0.004 0.000 1.164 19 Y CB -1.611 36.886 38.460 0.062 0.000 0.982 19 Y HN -0.002 nan 8.280 nan 0.000 0.515 20 N N -0.264 118.517 118.700 0.135 0.000 2.104 20 N HA -0.208 4.532 4.740 -0.001 0.000 0.190 20 N C 1.851 177.341 175.510 -0.033 0.000 1.024 20 N CA 1.339 54.420 53.050 0.052 0.000 0.853 20 N CB -0.970 37.569 38.487 0.087 0.000 1.008 20 N HN 0.333 nan 8.380 nan 0.000 0.424 21 F N 1.423 121.227 119.950 -0.243 0.000 2.102 21 F HA -0.093 4.434 4.527 -0.001 0.000 0.298 21 F C 2.081 177.584 175.800 -0.495 0.000 1.105 21 F CA 0.785 58.542 58.000 -0.404 0.000 1.239 21 F CB -0.493 38.073 39.000 -0.725 0.000 0.991 21 F HN -0.062 nan 8.300 nan 0.000 0.474 22 L N 0.205 121.040 121.223 -0.646 0.000 2.191 22 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 22 L C 2.187 178.819 176.870 -0.396 0.000 1.103 22 L CA 1.346 55.816 54.840 -0.617 0.000 0.769 22 L CB -0.784 40.983 42.059 -0.487 0.000 0.908 22 L HN 0.163 nan 8.230 nan 0.000 0.438 23 M N -0.897 118.533 119.600 -0.283 0.000 2.089 23 M HA -0.201 4.278 4.480 -0.001 0.000 0.257 23 M C 2.251 178.399 176.300 -0.253 0.000 1.071 23 M CA 1.873 57.047 55.300 -0.211 0.000 1.096 23 M CB -2.121 30.389 32.600 -0.149 0.000 1.330 23 M HN 0.395 nan 8.290 nan 0.000 0.403 24 G N 0.023 108.612 108.800 -0.352 0.000 2.448 24 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.219 24 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.219 24 G C 1.550 176.225 174.900 -0.376 0.000 1.127 24 G CA 0.616 45.502 45.100 -0.357 0.000 0.766 24 G HN 0.340 nan 8.290 nan 0.000 0.552 25 K N 0.453 120.579 120.400 -0.456 0.000 2.374 25 K HA 0.255 4.574 4.320 -0.001 0.000 0.196 25 K C 2.174 178.676 176.600 -0.163 0.000 1.023 25 K CA -0.113 55.936 56.287 -0.396 0.000 1.103 25 K CB 0.244 32.340 32.500 -0.673 0.000 0.848 25 K HN 0.255 nan 8.250 nan 0.000 0.528 26 V N 1.865 121.685 119.914 -0.156 0.000 2.392 26 V HA -0.276 3.844 4.120 -0.001 0.000 0.249 26 V C 1.259 177.309 176.094 -0.072 0.000 1.059 26 V CA 2.116 64.355 62.300 -0.101 0.000 1.051 26 V CB -0.487 31.271 31.823 -0.109 0.000 0.658 26 V HN 0.275 nan 8.190 nan 0.000 0.455 27 D N 0.079 120.439 120.400 -0.068 0.000 2.097 27 D HA -0.141 4.499 4.640 -0.001 0.000 0.197 27 D C 1.822 178.113 176.300 -0.015 0.000 0.984 27 D CA 1.486 55.459 54.000 -0.046 0.000 0.826 27 D CB -0.348 40.423 40.800 -0.048 0.000 0.973 27 D HN 0.529 nan 8.370 nan 0.000 0.460 28 D N 0.122 120.539 120.400 0.027 0.000 2.123 28 D HA -0.111 4.529 4.640 -0.001 0.000 0.196 28 D C 1.925 178.287 176.300 0.104 0.000 0.992 28 D CA 0.716 54.785 54.000 0.115 0.000 0.833 28 D CB -0.080 40.890 40.800 0.283 0.000 0.954 28 D HN 0.211 nan 8.370 nan 0.000 0.455 29 I N 0.862 121.457 120.570 0.041 0.000 2.252 29 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 29 I C 2.433 178.452 176.117 -0.164 0.000 1.102 29 I CA 0.905 62.095 61.300 -0.183 0.000 1.385 29 I CB -0.249 37.603 38.000 -0.248 0.000 1.064 29 I HN 0.006 nan 8.210 nan 0.000 0.414 30 A N 0.744 123.509 122.820 -0.093 0.000 1.902 30 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 30 A C 2.546 180.091 177.584 -0.066 0.000 1.181 30 A CA 1.800 53.789 52.037 -0.080 0.000 0.623 30 A CB -0.850 18.113 19.000 -0.062 0.000 0.818 30 A HN 0.420 nan 8.150 nan 0.000 0.443 31 A N -0.078 122.717 122.820 -0.042 0.000 1.933 31 A HA 0.155 4.474 4.320 -0.001 0.000 0.218 31 A C 2.432 180.003 177.584 -0.022 0.000 1.175 31 A CA 1.963 53.986 52.037 -0.024 0.000 0.628 31 A CB -0.984 18.014 19.000 -0.003 0.000 0.814 31 A HN 1.144 nan 8.150 nan 0.000 0.444 32 A N -1.767 121.036 122.820 -0.027 0.000 2.131 32 A HA 0.300 4.620 4.320 -0.001 0.000 0.220 32 A C 1.913 179.455 177.584 -0.070 0.000 1.158 32 A CA 1.663 53.679 52.037 -0.036 0.000 0.665 32 A CB -0.971 17.929 19.000 -0.166 0.000 0.795 32 A HN 2.014 nan 8.150 nan 0.000 0.460 33 G N -1.758 106.996 108.800 -0.076 0.000 2.131 33 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.201 33 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.201 33 G C 0.015 174.876 174.900 -0.065 0.000 1.000 33 G CA -0.001 45.065 45.100 -0.057 0.000 0.680 33 G HN 0.417 nan 8.290 nan 0.000 0.514 34 I N 1.569 122.074 120.570 -0.108 0.000 2.441 34 I HA 0.338 4.508 4.170 -0.001 0.000 0.287 34 I C 1.884 177.966 176.117 -0.058 0.000 1.049 34 I CA 0.678 61.925 61.300 -0.089 0.000 1.381 34 I CB 1.473 39.362 38.000 -0.184 0.000 1.409 34 I HN 0.293 nan 8.210 nan 0.000 0.523 35 T N 0.872 115.423 114.554 -0.006 0.000 2.990 35 T HA 0.200 4.549 4.350 -0.001 0.000 0.249 35 T C 0.267 174.826 174.700 -0.234 0.000 1.039 35 T CA 0.215 62.270 62.100 -0.076 0.000 1.036 35 T CB 0.043 68.933 68.868 0.036 0.000 0.994 35 T HN 0.547 nan 8.240 nan 0.000 0.489 36 H N 0.569 119.602 119.070 -0.061 0.000 2.894 36 H HA 0.666 5.222 4.556 -0.001 0.000 0.367 36 H C -0.986 174.400 175.328 0.096 0.000 1.144 36 H CA -0.952 55.068 56.048 -0.046 0.000 1.180 36 H CB 2.239 31.864 29.762 -0.228 0.000 1.758 36 H HN 0.271 nan 8.280 nan 0.000 0.541 37 V N 0.051 120.132 119.914 0.279 0.000 2.604 37 V HA 0.517 4.637 4.120 -0.001 0.000 0.305 37 V C -1.311 175.064 176.094 0.469 0.000 1.043 37 V CA -0.929 61.612 62.300 0.402 0.000 0.888 37 V CB 1.835 33.907 31.823 0.415 0.000 0.995 37 V HN 0.821 nan 8.190 nan 0.000 0.429 38 W N 7.140 128.631 121.300 0.318 0.000 2.316 38 W HA 0.706 5.365 4.660 -0.001 0.000 0.308 38 W C -1.624 175.154 176.519 0.432 0.000 1.106 38 W CA -1.594 55.954 57.345 0.338 0.000 1.262 38 W CB 1.048 30.714 29.460 0.343 0.000 1.233 38 W HN 0.601 nan 8.180 nan 0.000 0.447 39 L N 9.431 130.976 121.223 0.538 0.000 2.360 39 L HA 0.548 4.888 4.340 -0.001 0.000 0.271 39 L C -1.458 175.305 176.870 -0.178 0.000 1.057 39 L CA -2.753 52.227 54.840 0.234 0.000 0.803 39 L CB 0.844 43.086 42.059 0.305 0.000 1.207 39 L HN 0.352 nan 8.230 nan 0.000 0.445 40 P HA 0.229 nan 4.420 nan 0.000 0.276 40 P C -2.731 174.161 177.300 -0.681 0.000 1.261 40 P CA -1.830 60.351 63.100 -1.532 0.000 0.800 40 P CB -0.314 30.027 31.700 -2.265 0.000 1.066 41 P HA -0.027 nan 4.420 nan 0.000 0.260 41 P C 0.580 177.839 177.300 -0.068 0.000 1.185 41 P CA 0.703 63.635 63.100 -0.280 0.000 0.763 41 P CB -0.125 31.319 31.700 -0.427 0.000 0.776 42 A N 3.183 126.032 122.820 0.048 0.000 1.930 42 A HA -0.017 4.303 4.320 -0.001 0.000 0.215 42 A C 1.050 178.771 177.584 0.228 0.000 1.176 42 A CA 1.076 53.244 52.037 0.218 0.000 0.632 42 A CB -0.589 18.569 19.000 0.264 0.000 0.819 42 A HN 0.543 nan 8.150 nan 0.000 0.445 43 S N 0.309 116.116 115.700 0.179 0.000 2.617 43 S HA 0.235 4.705 4.470 -0.001 0.000 0.259 43 S C 0.239 174.870 174.600 0.051 0.000 1.301 43 S CA -0.651 57.631 58.200 0.137 0.000 0.984 43 S CB 0.231 63.472 63.200 0.070 0.000 0.954 43 S HN 0.519 nan 8.310 nan 0.000 0.572 44 Q N 1.317 121.131 119.800 0.023 0.000 2.263 44 Q HA 0.132 4.472 4.340 -0.001 0.000 0.289 44 Q C -0.517 175.445 176.000 -0.063 0.000 1.061 44 Q CA 0.458 56.248 55.803 -0.023 0.000 0.927 44 Q CB 0.594 29.318 28.738 -0.024 0.000 1.154 44 Q HN 0.639 nan 8.270 nan 0.000 0.378 45 S N 2.529 118.176 115.700 -0.087 0.000 2.569 45 S HA 0.385 4.855 4.470 -0.001 0.000 0.280 45 S C 0.519 175.047 174.600 -0.120 0.000 1.111 45 S CA -0.738 57.402 58.200 -0.100 0.000 0.887 45 S CB 1.740 64.869 63.200 -0.118 0.000 1.095 45 S HN 0.447 nan 8.310 nan 0.000 0.476 46 V N 2.401 122.256 119.914 -0.098 0.000 2.453 46 V HA 0.200 4.320 4.120 -0.001 0.000 0.247 46 V C 1.294 177.304 176.094 -0.139 0.000 1.048 46 V CA 1.704 63.940 62.300 -0.108 0.000 1.049 46 V CB -0.564 31.212 31.823 -0.079 0.000 0.672 46 V HN 0.873 nan 8.190 nan 0.000 0.457 47 A N -0.357 122.384 122.820 -0.131 0.000 2.290 47 A HA 0.439 4.759 4.320 -0.001 0.000 0.310 47 A C 0.867 178.238 177.584 -0.356 0.000 1.202 47 A CA -0.388 51.538 52.037 -0.185 0.000 0.837 47 A CB 0.633 19.605 19.000 -0.046 0.000 1.139 47 A HN 0.367 nan 8.150 nan 0.000 0.509 48 E N 1.295 121.111 120.200 -0.640 0.000 2.209 48 E HA -0.224 4.125 4.350 -0.001 0.000 0.196 48 E C 1.413 177.394 176.600 -1.032 0.000 0.993 48 E CA 1.938 57.721 56.400 -1.029 0.000 0.819 48 E CB -0.091 28.375 29.700 -2.057 0.000 0.745 48 E HN 0.808 nan 8.360 nan 0.000 0.477 49 Q N -1.480 117.801 119.800 -0.866 0.000 2.378 49 Q HA 0.174 4.513 4.340 -0.001 0.000 0.205 49 Q C 1.362 177.243 176.000 -0.199 0.000 0.954 49 Q CA 0.989 56.459 55.803 -0.556 0.000 0.901 49 Q CB 0.558 28.914 28.738 -0.636 0.000 0.981 49 Q HN 0.355 nan 8.270 nan 0.000 0.483 50 G N -1.400 107.274 108.800 -0.211 0.000 2.284 50 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.201 50 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.201 50 G C 0.288 175.027 174.900 -0.269 0.000 0.998 50 G CA -0.268 44.691 45.100 -0.235 0.000 0.651 50 G HN 0.317 nan 8.290 nan 0.000 0.489 51 Y N -0.035 120.309 120.300 0.073 0.000 2.471 51 Y HA 0.656 5.206 4.550 -0.001 0.000 0.321 51 Y C 1.544 177.517 175.900 0.121 0.000 1.195 51 Y CA 0.848 59.023 58.100 0.124 0.000 1.272 51 Y CB 0.521 39.130 38.460 0.248 0.000 1.097 51 Y HN 0.215 nan 8.280 nan 0.000 0.507 52 M N 1.643 121.323 119.600 0.134 0.000 3.287 52 M HA 0.341 4.820 4.480 -0.001 0.000 0.336 52 M C -2.885 173.432 176.300 0.028 0.000 1.573 52 M CA -2.196 53.187 55.300 0.137 0.000 0.609 52 M CB 0.762 33.443 32.600 0.134 0.000 1.421 52 M HN -0.253 nan 8.290 nan 0.000 0.476 53 P HA 0.308 nan 4.420 nan 0.000 0.271 53 P C -0.083 177.159 177.300 -0.097 0.000 1.218 53 P CA 0.298 63.338 63.100 -0.100 0.000 0.780 53 P CB 1.559 33.158 31.700 -0.168 0.000 0.901 54 G N 2.727 111.457 108.800 -0.116 0.000 2.443 54 G HA2 0.094 4.053 3.960 -0.001 0.000 0.188 54 G HA3 0.094 4.053 3.960 -0.001 0.000 0.188 54 G C 0.002 174.800 174.900 -0.170 0.000 1.654 54 G CA -0.330 44.708 45.100 -0.103 0.000 0.685 54 G HN 0.358 nan 8.290 nan 0.000 0.694 55 R N 1.681 122.097 120.500 -0.139 0.000 2.893 55 R HA 0.253 4.593 4.340 -0.001 0.000 0.243 55 R C 0.882 177.079 176.300 -0.172 0.000 1.481 55 R CA -0.486 55.527 56.100 -0.145 0.000 1.250 55 R CB 0.649 30.905 30.300 -0.073 0.000 1.213 55 R HN 0.144 nan 8.270 nan 0.000 0.609 56 L N 1.404 122.402 121.223 -0.375 0.000 2.089 56 L HA -0.250 4.090 4.340 -0.001 0.000 0.213 56 L C 1.393 178.113 176.870 -0.250 0.000 1.079 56 L CA 1.929 56.420 54.840 -0.582 0.000 0.758 56 L CB -0.489 40.722 42.059 -1.413 0.000 0.891 56 L HN 0.562 nan 8.230 nan 0.000 0.433 57 Y N -1.860 118.334 120.300 -0.177 0.000 2.511 57 Y HA 0.031 4.581 4.550 -0.001 0.000 0.279 57 Y C 0.934 176.883 175.900 0.082 0.000 1.157 57 Y CA -0.246 57.807 58.100 -0.078 0.000 1.300 57 Y CB -0.119 38.136 38.460 -0.342 0.000 1.052 57 Y HN 0.079 nan 8.280 nan 0.000 0.529 58 D N 0.659 121.171 120.400 0.187 0.000 2.517 58 D HA 0.092 4.732 4.640 -0.001 0.000 0.220 58 D C 0.856 177.280 176.300 0.207 0.000 1.158 58 D CA 0.189 54.289 54.000 0.167 0.000 0.992 58 D CB -0.035 40.811 40.800 0.076 0.000 1.058 58 D HN 0.242 nan 8.370 nan 0.000 0.516 59 L N 1.373 122.780 121.223 0.307 0.000 2.376 59 L HA -0.021 4.318 4.340 -0.001 0.000 0.219 59 L C 1.254 178.260 176.870 0.226 0.000 1.133 59 L CA 0.365 55.381 54.840 0.294 0.000 0.816 59 L CB -0.070 42.191 42.059 0.337 0.000 0.933 59 L HN 0.202 nan 8.230 nan 0.000 0.449 60 D N 1.176 121.686 120.400 0.183 0.000 2.178 60 D HA -0.095 4.544 4.640 -0.001 0.000 0.202 60 D C 2.122 178.483 176.300 0.101 0.000 0.974 60 D CA 1.259 55.343 54.000 0.141 0.000 0.841 60 D CB 0.185 41.055 40.800 0.116 0.000 0.953 60 D HN 0.259 nan 8.370 nan 0.000 0.478 61 A N 0.224 123.091 122.820 0.078 0.000 2.239 61 A HA 0.023 4.342 4.320 -0.001 0.000 0.209 61 A C 1.288 178.886 177.584 0.022 0.000 1.171 61 A CA 0.091 52.149 52.037 0.036 0.000 0.768 61 A CB -0.231 18.776 19.000 0.012 0.000 0.790 61 A HN 0.089 nan 8.150 nan 0.000 0.478 62 S N -0.053 115.686 115.700 0.065 0.000 2.560 62 S HA 0.124 4.593 4.470 -0.001 0.000 0.284 62 S C 1.169 175.747 174.600 -0.036 0.000 1.327 62 S CA -0.364 57.863 58.200 0.044 0.000 1.055 62 S CB 0.396 63.706 63.200 0.183 0.000 0.868 62 S HN 0.391 nan 8.310 nan 0.000 0.506 63 K N 3.376 123.676 120.400 -0.166 0.000 2.486 63 K HA -0.024 4.296 4.320 -0.001 0.000 0.194 63 K C 0.775 177.228 176.600 -0.246 0.000 1.033 63 K CA 0.905 57.084 56.287 -0.180 0.000 1.004 63 K CB -0.143 32.228 32.500 -0.214 0.000 0.798 63 K HN 0.726 nan 8.250 nan 0.000 0.495 64 Y N -0.025 120.157 120.300 -0.197 0.000 2.448 64 Y HA 0.105 4.654 4.550 -0.001 0.000 0.289 64 Y C 1.474 176.988 175.900 -0.643 0.000 1.114 64 Y CA 0.553 58.394 58.100 -0.432 0.000 1.235 64 Y CB 0.589 38.611 38.460 -0.729 0.000 1.045 64 Y HN 0.094 nan 8.280 nan 0.000 0.554 65 G N -0.331 108.296 108.800 -0.288 0.000 2.341 65 G HA2 0.073 4.032 3.960 -0.001 0.000 0.293 65 G HA3 0.073 4.032 3.960 -0.001 0.000 0.293 65 G C -1.619 173.398 174.900 0.195 0.000 1.298 65 G CA -0.740 44.332 45.100 -0.046 0.000 0.868 65 G HN 0.261 nan 8.290 nan 0.000 0.540 66 N N -0.867 117.984 118.700 0.251 0.000 2.502 66 N HA 0.406 5.145 4.740 -0.001 0.000 0.280 66 N C 1.217 176.878 175.510 0.252 0.000 1.223 66 N CA -0.395 52.791 53.050 0.228 0.000 0.966 66 N CB 2.343 40.918 38.487 0.147 0.000 1.203 66 N HN 0.649 nan 8.380 nan 0.000 0.565 67 K N -0.059 120.457 120.400 0.193 0.000 2.059 67 K HA -0.283 4.036 4.320 -0.001 0.000 0.212 67 K C 1.945 178.580 176.600 0.058 0.000 1.050 67 K CA 1.960 58.326 56.287 0.132 0.000 0.927 67 K CB -0.596 31.997 32.500 0.154 0.000 0.714 67 K HN 0.676 nan 8.250 nan 0.000 0.447 68 A N 0.943 123.804 122.820 0.069 0.000 1.908 68 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 68 A C 2.035 179.628 177.584 0.016 0.000 1.181 68 A CA 1.855 53.911 52.037 0.032 0.000 0.627 68 A CB -0.579 18.448 19.000 0.046 0.000 0.818 68 A HN 0.536 nan 8.150 nan 0.000 0.445 69 Q N -0.807 119.041 119.800 0.080 0.000 2.119 69 Q HA 0.009 4.349 4.340 -0.001 0.000 0.201 69 Q C 2.136 178.109 176.000 -0.045 0.000 0.972 69 Q CA 1.019 56.882 55.803 0.100 0.000 0.847 69 Q CB -0.232 28.671 28.738 0.276 0.000 0.903 69 Q HN 0.682 nan 8.270 nan 0.000 0.433 70 L N 0.778 121.899 121.223 -0.171 0.000 1.989 70 L HA -0.259 4.081 4.340 -0.001 0.000 0.211 70 L C 2.052 178.671 176.870 -0.418 0.000 1.071 70 L CA 1.585 56.090 54.840 -0.560 0.000 0.749 70 L CB -0.138 41.655 42.059 -0.444 0.000 0.890 70 L HN 0.197 nan 8.230 nan 0.000 0.431 71 K N -0.913 119.317 120.400 -0.283 0.000 2.148 71 K HA -0.116 4.203 4.320 -0.001 0.000 0.204 71 K C 2.106 178.559 176.600 -0.244 0.000 1.050 71 K CA 1.473 57.590 56.287 -0.282 0.000 0.942 71 K CB -0.032 32.351 32.500 -0.194 0.000 0.724 71 K HN 0.254 nan 8.250 nan 0.000 0.446 72 S N 1.587 117.180 115.700 -0.178 0.000 2.355 72 S HA -0.105 4.365 4.470 -0.001 0.000 0.222 72 S C 1.824 176.313 174.600 -0.185 0.000 1.031 72 S CA 0.845 58.959 58.200 -0.145 0.000 0.993 72 S CB -0.237 62.911 63.200 -0.087 0.000 0.859 72 S HN 0.252 nan 8.310 nan 0.000 0.453 73 L N 1.182 122.277 121.223 -0.214 0.000 2.012 73 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 73 L C 2.097 178.790 176.870 -0.296 0.000 1.073 73 L CA 1.600 56.304 54.840 -0.226 0.000 0.748 73 L CB -0.349 41.563 42.059 -0.244 0.000 0.891 73 L HN 0.337 nan 8.230 nan 0.000 0.431 74 I N -0.710 119.607 120.570 -0.420 0.000 2.493 74 I HA -0.181 3.988 4.170 -0.001 0.000 0.254 74 I C 2.493 178.241 176.117 -0.615 0.000 1.160 74 I CA 0.993 61.939 61.300 -0.589 0.000 1.445 74 I CB -0.656 36.885 38.000 -0.764 0.000 1.086 74 I HN 0.321 nan 8.210 nan 0.000 0.433 75 G N 0.649 109.216 108.800 -0.389 0.000 2.418 75 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.217 75 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.217 75 G C 1.867 176.666 174.900 -0.169 0.000 1.158 75 G CA 0.813 45.767 45.100 -0.244 0.000 0.771 75 G HN 0.474 nan 8.290 nan 0.000 0.545 76 A N 0.553 123.271 122.820 -0.171 0.000 1.873 76 A HA 0.135 4.455 4.320 -0.001 0.000 0.215 76 A C 2.446 179.964 177.584 -0.110 0.000 1.186 76 A CA 1.207 53.170 52.037 -0.123 0.000 0.616 76 A CB -0.432 18.492 19.000 -0.126 0.000 0.823 76 A HN 0.338 nan 8.150 nan 0.000 0.442 77 L N -1.410 119.724 121.223 -0.148 0.000 2.046 77 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 77 L C 2.569 179.426 176.870 -0.022 0.000 1.077 77 L CA 1.759 56.539 54.840 -0.099 0.000 0.747 77 L CB -0.774 41.212 42.059 -0.120 0.000 0.896 77 L HN 0.551 nan 8.230 nan 0.000 0.432 78 H N -1.095 117.903 119.070 -0.120 0.000 2.389 78 H HA -0.091 4.465 4.556 -0.001 0.000 0.299 78 H C 2.272 177.540 175.328 -0.099 0.000 1.081 78 H CA 0.527 56.505 56.048 -0.117 0.000 1.345 78 H CB -0.061 29.628 29.762 -0.123 0.000 1.393 78 H HN 0.399 nan 8.280 nan 0.000 0.520 79 G N 0.730 109.550 108.800 0.032 0.000 2.470 79 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.220 79 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.220 79 G C 1.485 176.368 174.900 -0.028 0.000 1.121 79 G CA 0.407 45.500 45.100 -0.011 0.000 0.766 79 G HN 0.196 nan 8.290 nan 0.000 0.553 80 K N 0.056 120.437 120.400 -0.032 0.000 2.410 80 K HA 0.214 4.534 4.320 -0.001 0.000 0.200 80 K C 1.576 178.147 176.600 -0.048 0.000 1.023 80 K CA 0.510 56.770 56.287 -0.044 0.000 1.149 80 K CB 0.656 33.124 32.500 -0.052 0.000 0.859 80 K HN 0.339 nan 8.250 nan 0.000 0.514 81 G N 1.106 109.878 108.800 -0.046 0.000 2.213 81 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.236 81 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.236 81 G C 0.194 175.041 174.900 -0.089 0.000 0.991 81 G CA 0.285 45.343 45.100 -0.069 0.000 0.629 81 G HN 0.256 nan 8.290 nan 0.000 0.517 82 V N -0.342 119.531 119.914 -0.068 0.000 2.617 82 V HA 0.826 4.945 4.120 -0.001 0.000 0.298 82 V C 0.356 176.423 176.094 -0.046 0.000 1.048 82 V CA -0.910 61.328 62.300 -0.103 0.000 0.964 82 V CB 1.526 33.301 31.823 -0.080 0.000 1.004 82 V HN 0.283 nan 8.190 nan 0.000 0.466 83 K N 3.139 123.428 120.400 -0.185 0.000 2.090 83 K HA 0.773 5.093 4.320 -0.001 0.000 0.250 83 K C -0.360 176.264 176.600 0.039 0.000 1.004 83 K CA -0.194 56.039 56.287 -0.091 0.000 0.919 83 K CB 1.737 34.046 32.500 -0.318 0.000 1.045 83 K HN 1.027 nan 8.250 nan 0.000 0.471 84 A N 2.128 125.029 122.820 0.136 0.000 2.330 84 A HA 0.563 4.882 4.320 -0.001 0.000 0.313 84 A C -0.600 177.187 177.584 0.339 0.000 1.124 84 A CA -0.815 51.341 52.037 0.198 0.000 0.774 84 A CB 0.266 19.280 19.000 0.023 0.000 1.198 84 A HN 0.779 nan 8.150 nan 0.000 0.465 85 I N 0.021 120.811 120.570 0.367 0.000 2.603 85 I HA 0.923 5.093 4.170 -0.001 0.000 0.300 85 I C -0.060 176.205 176.117 0.246 0.000 1.017 85 I CA -0.851 60.612 61.300 0.272 0.000 1.098 85 I CB 2.260 40.389 38.000 0.215 0.000 1.279 85 I HN 0.652 nan 8.210 nan 0.000 0.437 86 A N 3.602 126.402 122.820 -0.035 0.000 2.324 86 A HA 0.459 4.779 4.320 -0.001 0.000 0.330 86 A C -0.829 176.724 177.584 -0.052 0.000 1.165 86 A CA -0.569 51.274 52.037 -0.324 0.000 0.813 86 A CB 0.864 19.239 19.000 -1.041 0.000 1.197 86 A HN 0.799 nan 8.150 nan 0.000 0.484 87 D N 2.339 122.760 120.400 0.035 0.000 2.365 87 D HA 0.242 4.882 4.640 -0.001 0.000 0.237 87 D C -0.493 175.803 176.300 -0.007 0.000 1.190 87 D CA 0.073 54.160 54.000 0.146 0.000 0.867 87 D CB 0.394 41.380 40.800 0.310 0.000 1.050 87 D HN 0.234 nan 8.370 nan 0.000 0.491 88 I N 4.803 125.335 120.570 -0.062 0.000 2.291 88 I HA 0.107 4.277 4.170 -0.001 0.000 0.290 88 I C 0.151 176.316 176.117 0.081 0.000 1.050 88 I CA -0.602 60.653 61.300 -0.075 0.000 1.245 88 I CB 1.088 38.867 38.000 -0.368 0.000 1.405 88 I HN 0.035 nan 8.210 nan 0.000 0.478 89 V N 8.444 128.396 119.914 0.063 0.000 2.294 89 V HA 0.294 4.413 4.120 -0.001 0.000 0.272 89 V C 1.032 177.085 176.094 -0.068 0.000 1.027 89 V CA -0.166 62.145 62.300 0.018 0.000 0.823 89 V CB 1.042 32.827 31.823 -0.063 0.000 1.030 89 V HN 0.657 nan 8.190 nan 0.000 0.457 90 I N 0.999 121.579 120.570 0.018 0.000 4.102 90 I HA 0.357 4.526 4.170 -0.001 0.000 0.325 90 I C 1.371 177.540 176.117 0.086 0.000 1.471 90 I CA 0.004 61.287 61.300 -0.028 0.000 1.133 90 I CB 0.181 38.146 38.000 -0.058 0.000 1.184 90 I HN 0.489 nan 8.210 nan 0.000 0.451 91 N N 2.035 120.837 118.700 0.169 0.000 2.270 91 N HA -0.106 4.633 4.740 -0.001 0.000 0.181 91 N C 0.581 176.287 175.510 0.328 0.000 1.016 91 N CA 1.305 54.599 53.050 0.405 0.000 0.870 91 N CB 0.108 38.990 38.487 0.658 0.000 0.979 91 N HN 0.670 nan 8.380 nan 0.000 0.431 92 H N -2.703 116.460 119.070 0.155 0.000 2.985 92 H HA 0.592 5.148 4.556 -0.001 0.000 0.360 92 H C -1.055 174.277 175.328 0.007 0.000 1.221 92 H CA -1.132 54.967 56.048 0.085 0.000 1.121 92 H CB 1.162 30.964 29.762 0.065 0.000 1.854 92 H HN 0.030 nan 8.280 nan 0.000 0.551 93 R N 0.677 121.255 120.500 0.131 0.000 2.680 93 R HA 0.357 4.696 4.340 -0.001 0.000 0.269 93 R C -1.281 175.151 176.300 0.221 0.000 1.026 93 R CA -0.419 55.715 56.100 0.055 0.000 0.889 93 R CB 2.251 32.470 30.300 -0.136 0.000 1.241 93 R HN 0.966 nan 8.270 nan 0.000 0.463 94 T N 0.268 114.917 114.554 0.159 0.000 2.929 94 T HA 0.778 5.127 4.350 -0.001 0.000 0.284 94 T C -0.023 174.733 174.700 0.094 0.000 1.014 94 T CA -0.760 61.394 62.100 0.091 0.000 1.051 94 T CB 1.792 70.655 68.868 -0.008 0.000 1.028 94 T HN 0.621 nan 8.240 nan 0.000 0.485 95 A N 0.980 123.722 122.820 -0.130 0.000 2.303 95 A HA 0.598 4.918 4.320 -0.001 0.000 0.317 95 A C 1.025 178.505 177.584 -0.173 0.000 1.149 95 A CA -0.672 51.165 52.037 -0.333 0.000 0.822 95 A CB 0.887 19.560 19.000 -0.545 0.000 1.131 95 A HN 1.023 nan 8.150 nan 0.000 0.493 96 E N 0.335 120.395 120.200 -0.234 0.000 2.122 96 E HA 0.006 4.356 4.350 -0.001 0.000 0.190 96 E C -0.005 176.399 176.600 -0.326 0.000 0.977 96 E CA 1.238 57.418 56.400 -0.367 0.000 0.820 96 E CB 0.099 29.444 29.700 -0.592 0.000 0.770 96 E HN 0.730 nan 8.360 nan 0.000 0.462 97 H N -0.430 118.709 119.070 0.116 0.000 2.895 97 H HA 0.389 4.944 4.556 -0.001 0.000 0.373 97 H C -0.667 174.575 175.328 -0.142 0.000 1.174 97 H CA -0.817 55.250 56.048 0.032 0.000 1.144 97 H CB 1.336 31.081 29.762 -0.029 0.000 1.793 97 H HN -0.068 nan 8.280 nan 0.000 0.551 98 K N 1.796 122.058 120.400 -0.230 0.000 2.218 98 K HA 0.124 4.444 4.320 -0.001 0.000 0.276 98 K C 0.376 176.887 176.600 -0.148 0.000 1.022 98 K CA -0.673 55.386 56.287 -0.381 0.000 0.946 98 K CB 0.994 33.198 32.500 -0.494 0.000 1.000 98 K HN 0.608 nan 8.250 nan 0.000 0.468 99 D N 0.972 121.304 120.400 -0.115 0.000 2.469 99 D HA 0.044 4.684 4.640 -0.001 0.000 0.278 99 D C 1.216 177.474 176.300 -0.069 0.000 1.231 99 D CA -0.411 53.554 54.000 -0.059 0.000 1.075 99 D CB -0.137 40.649 40.800 -0.022 0.000 1.121 99 D HN 0.493 nan 8.370 nan 0.000 0.571 100 G N -0.543 108.232 108.800 -0.042 0.000 2.469 100 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.219 100 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.219 100 G C 1.556 176.432 174.900 -0.041 0.000 1.150 100 G CA 0.619 45.697 45.100 -0.038 0.000 0.763 100 G HN 0.503 nan 8.290 nan 0.000 0.561 101 R N 0.124 120.603 120.500 -0.036 0.000 2.316 101 R HA 0.184 4.524 4.340 -0.001 0.000 0.202 101 R C 1.877 178.144 176.300 -0.055 0.000 1.029 101 R CA 0.472 56.550 56.100 -0.035 0.000 1.018 101 R CB -0.091 30.196 30.300 -0.022 0.000 0.888 101 R HN 0.431 nan 8.270 nan 0.000 0.471 102 G N 1.114 109.862 108.800 -0.085 0.000 2.143 102 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.249 102 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.249 102 G C 0.132 174.940 174.900 -0.154 0.000 0.981 102 G CA -0.133 44.894 45.100 -0.123 0.000 0.665 102 G HN 0.262 nan 8.290 nan 0.000 0.528 103 I N 0.080 120.580 120.570 -0.117 0.000 2.392 103 I HA 0.388 4.558 4.170 -0.001 0.000 0.295 103 I C 0.266 176.336 176.117 -0.078 0.000 0.985 103 I CA -1.276 59.993 61.300 -0.052 0.000 1.221 103 I CB 0.994 38.996 38.000 0.005 0.000 1.366 103 I HN 0.050 nan 8.210 nan 0.000 0.467 104 Y N 5.531 125.871 120.300 0.067 0.000 2.573 104 Y HA 0.079 4.628 4.550 -0.001 0.000 0.346 104 Y C 0.893 176.767 175.900 -0.043 0.000 1.198 104 Y CA -0.132 57.977 58.100 0.014 0.000 1.627 104 Y CB 0.108 38.587 38.460 0.032 0.000 1.457 104 Y HN 0.624 nan 8.280 nan 0.000 0.483 105 C N 0.530 119.810 119.300 -0.033 0.000 3.359 105 C HA 0.561 5.021 4.460 -0.001 0.000 0.258 105 C C -0.045 174.723 174.990 -0.369 0.000 1.840 105 C CA -0.950 57.952 59.018 -0.194 0.000 1.746 105 C CB -1.765 26.012 27.740 0.061 0.000 3.306 105 C HN 0.544 nan 8.230 nan 0.000 0.485 106 I N 2.079 122.460 120.570 -0.315 0.000 2.355 106 I HA 0.516 4.686 4.170 -0.001 0.000 0.288 106 I C -0.505 175.458 176.117 -0.258 0.000 0.999 106 I CA -0.258 60.944 61.300 -0.164 0.000 1.163 106 I CB 0.964 39.004 38.000 0.067 0.000 1.316 106 I HN 0.072 nan 8.210 nan 0.000 0.454 107 F N 4.249 124.229 119.950 0.050 0.000 2.370 107 F HA 0.483 5.010 4.527 -0.001 0.000 0.324 107 F C 0.510 176.239 175.800 -0.118 0.000 1.116 107 F CA -0.442 57.507 58.000 -0.085 0.000 1.123 107 F CB 0.809 39.711 39.000 -0.164 0.000 1.238 107 F HN 0.319 nan 8.300 nan 0.000 0.536 108 E N -0.081 120.116 120.200 -0.004 0.000 2.283 108 E HA 0.352 4.702 4.350 -0.001 0.000 0.258 108 E C 0.595 177.114 176.600 -0.135 0.000 0.893 108 E CA -0.380 55.985 56.400 -0.058 0.000 0.798 108 E CB 1.250 30.913 29.700 -0.061 0.000 1.242 108 E HN 0.588 nan 8.360 nan 0.000 0.414 109 G N 2.792 111.486 108.800 -0.177 0.000 2.501 109 G HA2 0.093 4.052 3.960 -0.001 0.000 0.220 109 G HA3 0.093 4.052 3.960 -0.001 0.000 0.220 109 G C 1.074 175.941 174.900 -0.055 0.000 1.114 109 G CA 0.548 45.544 45.100 -0.174 0.000 0.757 109 G HN 1.337 nan 8.290 nan 0.000 0.559 110 G N -1.500 107.270 108.800 -0.050 0.000 2.176 110 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.232 110 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.232 110 G C 0.434 175.309 174.900 -0.042 0.000 0.986 110 G CA 0.945 46.034 45.100 -0.018 0.000 0.643 110 G HN 1.485 nan 8.290 nan 0.000 0.522 111 T N -2.734 111.763 114.554 -0.096 0.000 2.930 111 T HA 0.717 5.067 4.350 -0.001 0.000 0.290 111 T C -1.630 173.018 174.700 -0.086 0.000 1.052 111 T CA -1.093 60.928 62.100 -0.132 0.000 1.017 111 T CB 2.822 71.527 68.868 -0.272 0.000 1.137 111 T HN -0.128 nan 8.240 nan 0.000 0.511 112 P HA 0.042 nan 4.420 nan 0.000 0.225 112 P C 0.147 177.422 177.300 -0.043 0.000 1.148 112 P CA 0.824 63.900 63.100 -0.041 0.000 0.779 112 P CB -0.139 31.541 31.700 -0.033 0.000 0.780 113 D N -0.966 119.393 120.400 -0.068 0.000 2.453 113 D HA 0.319 4.958 4.640 -0.001 0.000 0.282 113 D C 1.044 177.316 176.300 -0.046 0.000 1.222 113 D CA -0.547 53.420 54.000 -0.055 0.000 1.079 113 D CB -0.211 40.545 40.800 -0.073 0.000 1.128 113 D HN -0.129 nan 8.370 nan 0.000 0.568 114 A N -1.548 121.257 122.820 -0.026 0.000 2.267 114 A HA 0.125 4.445 4.320 -0.001 0.000 0.213 114 A C 0.695 178.279 177.584 0.000 0.000 1.192 114 A CA -0.271 51.767 52.037 0.002 0.000 0.851 114 A CB -0.490 18.532 19.000 0.037 0.000 0.881 114 A HN 0.351 nan 8.150 nan 0.000 0.494 115 R N -0.108 120.376 120.500 -0.026 0.000 2.486 115 R HA 0.154 4.494 4.340 -0.001 0.000 0.303 115 R C -0.149 176.117 176.300 -0.057 0.000 0.958 115 R CA 0.021 56.129 56.100 0.013 0.000 1.077 115 R CB -0.002 30.287 30.300 -0.018 0.000 0.921 115 R HN 0.225 nan 8.270 nan 0.000 0.406 116 L N 1.835 122.982 121.223 -0.128 0.000 4.496 116 L HA -0.224 4.116 4.340 -0.001 0.000 0.419 116 L C -0.635 175.753 176.870 -0.804 0.000 1.139 116 L CA 1.210 55.615 54.840 -0.725 0.000 0.975 116 L CB -1.593 40.046 42.059 -0.699 0.000 2.099 116 L HN 0.726 nan 8.230 nan 0.000 0.818 117 D N 0.267 120.494 120.400 -0.288 0.000 2.619 117 D HA 0.177 4.817 4.640 -0.001 0.000 0.224 117 D C 0.624 176.996 176.300 0.120 0.000 1.133 117 D CA -0.056 53.890 54.000 -0.089 0.000 1.017 117 D CB -0.016 40.795 40.800 0.018 0.000 1.077 117 D HN 0.217 nan 8.370 nan 0.000 0.503 118 W N 0.709 122.119 121.300 0.183 0.000 2.030 118 W HA 0.631 5.290 4.660 -0.001 0.000 0.371 118 W C 1.022 177.774 176.519 0.387 0.000 1.456 118 W CA -1.037 56.436 57.345 0.213 0.000 1.570 118 W CB -0.118 29.383 29.460 0.069 0.000 1.249 118 W HN 0.070 nan 8.180 nan 0.000 0.677 119 G N -0.790 108.361 108.800 0.585 0.000 3.086 119 G HA2 0.450 4.410 3.960 -0.001 0.000 0.282 119 G HA3 0.450 4.410 3.960 -0.001 0.000 0.282 119 G C -2.412 172.732 174.900 0.407 0.000 1.343 119 G CA -0.955 44.387 45.100 0.402 0.000 0.895 119 G HN 0.015 nan 8.290 nan 0.000 0.557 120 P HA -0.103 nan 4.420 nan 0.000 0.221 120 P C 1.228 178.673 177.300 0.242 0.000 1.145 120 P CA 1.136 64.392 63.100 0.259 0.000 0.795 120 P CB 0.095 31.904 31.700 0.182 0.000 0.775 121 H N -0.870 118.272 119.070 0.121 0.000 2.457 121 H HA 0.021 4.576 4.556 -0.001 0.000 0.294 121 H C 1.289 176.621 175.328 0.006 0.000 1.064 121 H CA 1.403 57.485 56.048 0.057 0.000 1.330 121 H CB -0.456 29.329 29.762 0.038 0.000 1.395 121 H HN -0.019 nan 8.280 nan 0.000 0.541 122 M N 0.114 119.684 119.600 -0.049 0.000 2.505 122 M HA 0.222 4.702 4.480 -0.001 0.000 0.230 122 M C -0.421 175.776 176.300 -0.171 0.000 1.153 122 M CA 0.318 55.443 55.300 -0.293 0.000 0.997 122 M CB 0.325 32.621 32.600 -0.506 0.000 1.606 122 M HN 0.070 nan 8.290 nan 0.000 0.481 123 I N -0.610 119.970 120.570 0.016 0.000 2.359 123 I HA 0.179 4.348 4.170 -0.001 0.000 0.294 123 I C -0.061 176.076 176.117 0.034 0.000 0.987 123 I CA -0.940 60.409 61.300 0.082 0.000 1.225 123 I CB 1.405 39.548 38.000 0.238 0.000 1.366 123 I HN 0.015 nan 8.210 nan 0.000 0.466 124 C N 5.944 125.265 119.300 0.034 0.000 2.334 124 C HA -0.077 4.383 4.460 -0.001 0.000 0.395 124 C C 2.317 177.345 174.990 0.063 0.000 1.507 124 C CA 0.099 59.140 59.018 0.039 0.000 1.494 124 C CB -1.030 26.760 27.740 0.083 0.000 2.509 124 C HN 0.934 nan 8.230 nan 0.000 0.599 125 R N 1.862 122.385 120.500 0.038 0.000 2.227 125 R HA -0.227 4.113 4.340 -0.001 0.000 0.259 125 R C 1.018 177.358 176.300 0.067 0.000 1.139 125 R CA 2.370 58.499 56.100 0.049 0.000 0.969 125 R CB -0.075 30.247 30.300 0.037 0.000 0.903 125 R HN 0.781 nan 8.270 nan 0.000 0.452 126 D N -0.437 120.007 120.400 0.073 0.000 2.368 126 D HA -0.002 4.638 4.640 -0.001 0.000 0.218 126 D C -0.465 175.892 176.300 0.095 0.000 1.112 126 D CA 0.152 54.196 54.000 0.073 0.000 0.834 126 D CB 0.259 41.096 40.800 0.062 0.000 0.953 126 D HN 0.158 nan 8.370 nan 0.000 0.505 127 D N 1.406 121.886 120.400 0.133 0.000 2.639 127 D HA 0.061 4.701 4.640 -0.001 0.000 0.233 127 D C 0.104 176.517 176.300 0.187 0.000 1.161 127 D CA -0.340 53.768 54.000 0.181 0.000 1.003 127 D CB 0.016 40.959 40.800 0.238 0.000 1.034 127 D HN -0.115 nan 8.370 nan 0.000 0.514 128 R N 1.911 122.468 120.500 0.096 0.000 2.643 128 R HA 0.135 4.475 4.340 -0.001 0.000 0.270 128 R C -1.214 175.038 176.300 -0.079 0.000 1.061 128 R CA -0.869 55.245 56.100 0.023 0.000 1.107 128 R CB 0.475 30.777 30.300 0.004 0.000 0.999 128 R HN 0.331 nan 8.270 nan 0.000 0.460 129 P HA -0.044 nan 4.420 nan 0.000 0.255 129 P C 0.206 177.448 177.300 -0.096 0.000 1.248 129 P CA 0.790 63.773 63.100 -0.195 0.000 0.807 129 P CB 0.289 31.840 31.700 -0.250 0.000 1.150 130 Y N 1.586 121.933 120.300 0.078 0.000 2.220 130 Y HA 0.107 4.657 4.550 -0.001 0.000 0.291 130 Y C 1.953 177.914 175.900 0.102 0.000 1.129 130 Y CA 0.309 58.467 58.100 0.096 0.000 1.161 130 Y CB -1.513 37.028 38.460 0.135 0.000 0.997 130 Y HN -0.078 nan 8.280 nan 0.000 0.522 131 A N 1.191 124.169 122.820 0.264 0.000 2.466 131 A HA 0.079 4.398 4.320 -0.001 0.000 0.238 131 A C 0.550 178.214 177.584 0.134 0.000 1.074 131 A CA 0.291 52.439 52.037 0.186 0.000 0.774 131 A CB -0.136 18.952 19.000 0.146 0.000 1.015 131 A HN 0.483 nan 8.150 nan 0.000 0.498 132 D N -0.022 120.453 120.400 0.125 0.000 2.463 132 D HA 0.302 4.941 4.640 -0.001 0.000 0.224 132 D C 1.004 177.355 176.300 0.085 0.000 1.174 132 D CA 0.585 54.643 54.000 0.096 0.000 0.829 132 D CB -0.420 40.441 40.800 0.102 0.000 0.993 132 D HN 1.314 nan 8.370 nan 0.000 0.497 133 G N 0.821 109.671 108.800 0.084 0.000 2.220 133 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.269 133 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.269 133 G C 1.172 176.120 174.900 0.080 0.000 0.977 133 G CA 1.147 46.288 45.100 0.070 0.000 0.634 133 G HN 0.670 nan 8.290 nan 0.000 0.539 134 T N -1.402 113.222 114.554 0.118 0.000 3.107 134 T HA 0.532 4.881 4.350 -0.001 0.000 0.249 134 T C 1.390 176.183 174.700 0.154 0.000 1.096 134 T CA 1.145 63.346 62.100 0.168 0.000 1.012 134 T CB 0.663 69.676 68.868 0.242 0.000 0.977 134 T HN 1.284 nan 8.240 nan 0.000 0.527 135 G N 1.022 109.837 108.800 0.025 0.000 2.535 135 G HA2 0.465 4.424 3.960 -0.001 0.000 0.303 135 G HA3 0.465 4.424 3.960 -0.001 0.000 0.303 135 G C -0.338 174.522 174.900 -0.067 0.000 1.237 135 G CA -0.926 44.083 45.100 -0.151 0.000 0.986 135 G HN 0.322 nan 8.290 nan 0.000 0.494 136 N N 1.048 119.690 118.700 -0.096 0.000 2.467 136 N HA 0.225 4.964 4.740 -0.001 0.000 0.262 136 N C -2.245 173.256 175.510 -0.014 0.000 1.234 136 N CA -0.716 52.308 53.050 -0.044 0.000 0.952 136 N CB 1.321 39.776 38.487 -0.052 0.000 1.158 136 N HN 0.270 nan 8.380 nan 0.000 0.463 137 P HA -0.007 nan 4.420 nan 0.000 0.273 137 P C -0.444 176.883 177.300 0.044 0.000 1.250 137 P CA -0.171 62.948 63.100 0.031 0.000 0.793 137 P CB 0.666 32.385 31.700 0.032 0.000 1.011 138 D N 0.250 120.692 120.400 0.069 0.000 2.425 138 D HA 0.013 4.653 4.640 -0.001 0.000 0.247 138 D C 1.161 177.515 176.300 0.089 0.000 1.147 138 D CA 0.368 54.427 54.000 0.099 0.000 0.879 138 D CB 0.643 41.518 40.800 0.125 0.000 1.179 138 D HN 0.278 nan 8.370 nan 0.000 0.456 139 T N 0.523 115.142 114.554 0.110 0.000 3.113 139 T HA 0.266 4.616 4.350 -0.001 0.000 0.263 139 T C 0.963 175.711 174.700 0.080 0.000 1.143 139 T CA 0.276 62.433 62.100 0.094 0.000 1.090 139 T CB 0.236 69.177 68.868 0.121 0.000 0.922 139 T HN 0.426 nan 8.240 nan 0.000 0.521 140 G N 0.110 108.962 108.800 0.086 0.000 2.664 140 G HA2 0.603 4.562 3.960 -0.001 0.000 0.303 140 G HA3 0.603 4.562 3.960 -0.001 0.000 0.303 140 G C -1.156 173.775 174.900 0.052 0.000 1.243 140 G CA -0.545 44.573 45.100 0.030 0.000 0.826 140 G HN 0.416 nan 8.290 nan 0.000 0.498 141 A N -0.643 122.176 122.820 -0.002 0.000 2.346 141 A HA 0.566 4.886 4.320 -0.001 0.000 0.252 141 A C -0.200 177.545 177.584 0.268 0.000 1.089 141 A CA 0.483 52.580 52.037 0.100 0.000 0.797 141 A CB 0.457 19.493 19.000 0.060 0.000 1.047 141 A HN 0.684 nan 8.150 nan 0.000 0.494 142 D N -0.998 119.585 120.400 0.305 0.000 2.181 142 D HA 0.495 5.135 4.640 -0.001 0.000 0.248 142 D C -1.212 175.335 176.300 0.413 0.000 1.020 142 D CA -0.156 54.048 54.000 0.340 0.000 0.891 142 D CB 0.658 41.581 40.800 0.205 0.000 1.187 142 D HN 0.263 nan 8.370 nan 0.000 0.443 143 F N 3.056 123.115 119.950 0.181 0.000 2.411 143 F HA 0.496 5.022 4.527 -0.001 0.000 0.352 143 F C 1.115 176.887 175.800 -0.046 0.000 1.123 143 F CA -0.525 57.428 58.000 -0.079 0.000 1.044 143 F CB 1.392 40.223 39.000 -0.283 0.000 1.135 143 F HN 0.491 nan 8.300 nan 0.000 0.461 144 G N 3.851 112.394 108.800 -0.429 0.000 2.511 144 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.216 144 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.216 144 G C 1.578 176.368 174.900 -0.182 0.000 1.218 144 G CA 0.776 45.722 45.100 -0.257 0.000 0.788 144 G HN 0.859 nan 8.290 nan 0.000 0.560 145 A N -0.017 122.545 122.820 -0.430 0.000 2.131 145 A HA 0.475 4.794 4.320 -0.001 0.000 0.220 145 A C 1.348 178.981 177.584 0.081 0.000 1.158 145 A CA 1.967 53.908 52.037 -0.160 0.000 0.665 145 A CB -0.396 18.456 19.000 -0.246 0.000 0.795 145 A HN 1.287 nan 8.150 nan 0.000 0.460 146 A N -1.745 121.165 122.820 0.151 0.000 2.566 146 A HA 0.681 5.000 4.320 -0.001 0.000 0.292 146 A C -3.107 174.413 177.584 -0.108 0.000 1.112 146 A CA -1.994 50.048 52.037 0.007 0.000 0.707 146 A CB 0.517 19.613 19.000 0.160 0.000 1.302 146 A HN -0.029 nan 8.150 nan 0.000 0.409 147 P HA 0.144 nan 4.420 nan 0.000 0.261 147 P C -1.028 176.369 177.300 0.160 0.000 1.173 147 P CA 0.862 63.899 63.100 -0.104 0.000 0.760 147 P CB 0.247 31.999 31.700 0.086 0.000 0.783 148 D N 2.715 123.237 120.400 0.203 0.000 2.193 148 D HA 0.275 4.915 4.640 -0.001 0.000 0.244 148 D C 0.089 176.464 176.300 0.126 0.000 1.064 148 D CA -0.324 53.815 54.000 0.232 0.000 0.845 148 D CB 0.511 41.468 40.800 0.262 0.000 1.148 148 D HN 0.108 nan 8.370 nan 0.000 0.464 149 I N 1.977 122.582 120.570 0.058 0.000 2.529 149 I HA 0.046 4.215 4.170 -0.001 0.000 0.284 149 I C 0.554 176.536 176.117 -0.224 0.000 1.082 149 I CA -0.370 60.820 61.300 -0.183 0.000 1.406 149 I CB 0.559 38.376 38.000 -0.305 0.000 1.405 149 I HN 0.399 nan 8.210 nan 0.000 0.548 150 D N 5.765 125.980 120.400 -0.307 0.000 2.402 150 D HA 0.010 4.649 4.640 -0.001 0.000 0.235 150 D C 0.976 177.065 176.300 -0.351 0.000 1.226 150 D CA 0.071 53.931 54.000 -0.232 0.000 0.918 150 D CB 0.171 40.827 40.800 -0.239 0.000 1.043 150 D HN 0.332 nan 8.370 nan 0.000 0.506 151 H N 3.281 122.287 119.070 -0.106 0.000 2.556 151 H HA 0.001 4.557 4.556 -0.001 0.000 0.268 151 H C 0.914 176.173 175.328 -0.116 0.000 0.996 151 H CA 0.100 56.087 56.048 -0.102 0.000 1.157 151 H CB 0.720 30.444 29.762 -0.064 0.000 1.355 151 H HN 0.387 nan 8.280 nan 0.000 0.597 152 L N 0.443 121.638 121.223 -0.048 0.000 2.509 152 L HA 0.002 4.342 4.340 -0.001 0.000 0.222 152 L C 1.161 177.964 176.870 -0.111 0.000 1.123 152 L CA 0.302 55.103 54.840 -0.066 0.000 0.856 152 L CB -0.728 41.301 42.059 -0.050 0.000 0.985 152 L HN 0.211 nan 8.230 nan 0.000 0.456 153 N N 0.649 119.237 118.700 -0.186 0.000 2.483 153 N HA -0.035 4.705 4.740 -0.001 0.000 0.264 153 N C 1.036 176.442 175.510 -0.172 0.000 1.197 153 N CA 0.240 53.162 53.050 -0.214 0.000 0.927 153 N CB 1.129 39.404 38.487 -0.353 0.000 1.065 153 N HN 0.142 nan 8.380 nan 0.000 0.461 154 L N 3.207 124.365 121.223 -0.108 0.000 2.217 154 L HA 0.013 4.352 4.340 -0.001 0.000 0.211 154 L C 2.564 179.402 176.870 -0.055 0.000 1.107 154 L CA 0.601 55.403 54.840 -0.063 0.000 0.783 154 L CB -0.202 41.838 42.059 -0.031 0.000 0.919 154 L HN 0.606 nan 8.230 nan 0.000 0.442 155 R N -0.241 120.205 120.500 -0.091 0.000 2.090 155 R HA -0.109 4.230 4.340 -0.001 0.000 0.228 155 R C 2.228 178.467 176.300 -0.102 0.000 1.110 155 R CA 1.020 57.086 56.100 -0.057 0.000 0.973 155 R CB -0.044 30.223 30.300 -0.056 0.000 0.869 155 R HN 0.125 nan 8.270 nan 0.000 0.440 156 V N 1.293 121.000 119.914 -0.344 0.000 2.233 156 V HA -0.309 3.810 4.120 -0.001 0.000 0.247 156 V C 2.318 178.382 176.094 -0.049 0.000 1.050 156 V CA 1.980 63.992 62.300 -0.480 0.000 1.010 156 V CB -0.510 30.855 31.823 -0.764 0.000 0.637 156 V HN 0.453 nan 8.190 nan 0.000 0.444 157 Q N -0.731 119.078 119.800 0.015 0.000 2.096 157 Q HA -0.230 4.109 4.340 -0.001 0.000 0.204 157 Q C 2.422 178.551 176.000 0.214 0.000 0.982 157 Q CA 1.401 57.320 55.803 0.194 0.000 0.850 157 Q CB -0.173 28.597 28.738 0.053 0.000 0.901 157 Q HN 0.435 nan 8.270 nan 0.000 0.422 158 K N 0.783 121.262 120.400 0.132 0.000 2.062 158 K HA -0.101 4.219 4.320 -0.001 0.000 0.205 158 K C 1.799 178.518 176.600 0.198 0.000 1.051 158 K CA 1.158 57.537 56.287 0.153 0.000 0.941 158 K CB -0.024 32.545 32.500 0.114 0.000 0.719 158 K HN 0.326 nan 8.250 nan 0.000 0.440 159 E N 0.246 120.583 120.200 0.228 0.000 2.152 159 E HA -0.104 4.246 4.350 -0.001 0.000 0.192 159 E C 1.842 178.607 176.600 0.276 0.000 0.983 159 E CA 0.349 56.915 56.400 0.278 0.000 0.818 159 E CB 0.037 29.960 29.700 0.372 0.000 0.758 159 E HN -0.022 nan 8.360 nan 0.000 0.467 160 L N 0.439 121.820 121.223 0.263 0.000 2.109 160 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 160 L C 2.202 179.178 176.870 0.176 0.000 1.086 160 L CA 1.160 56.107 54.840 0.179 0.000 0.760 160 L CB -0.350 41.734 42.059 0.042 0.000 0.910 160 L HN -0.015 nan 8.230 nan 0.000 0.437 161 V N -0.660 119.396 119.914 0.237 0.000 2.427 161 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 161 V C 2.356 178.579 176.094 0.216 0.000 1.051 161 V CA 1.441 63.882 62.300 0.235 0.000 1.048 161 V CB -0.455 31.531 31.823 0.271 0.000 0.666 161 V HN 0.485 nan 8.190 nan 0.000 0.456 162 E N -1.103 119.242 120.200 0.241 0.000 2.077 162 E HA -0.290 4.059 4.350 -0.001 0.000 0.193 162 E C 1.949 178.748 176.600 0.332 0.000 0.989 162 E CA 1.734 58.295 56.400 0.268 0.000 0.800 162 E CB -0.237 29.631 29.700 0.281 0.000 0.746 162 E HN 0.791 nan 8.360 nan 0.000 0.452 163 W N 1.261 122.610 121.300 0.082 0.000 2.381 163 W HA -0.157 4.503 4.660 -0.000 0.000 0.301 163 W C 1.748 178.326 176.519 0.098 0.000 1.205 163 W CA 0.713 58.025 57.345 -0.054 0.000 1.285 163 W CB -0.269 28.930 29.460 -0.434 0.000 1.133 163 W HN -0.013 nan 8.180 nan 0.000 0.521 164 L N 1.647 122.768 121.223 -0.171 0.000 2.012 164 L HA -0.278 4.062 4.340 -0.001 0.000 0.210 164 L C 2.135 179.018 176.870 0.023 0.000 1.073 164 L CA 1.959 56.568 54.840 -0.385 0.000 0.748 164 L CB -1.683 40.190 42.059 -0.310 0.000 0.891 164 L HN 0.099 nan 8.230 nan 0.000 0.431 165 N N -1.887 116.914 118.700 0.169 0.000 2.309 165 N HA -0.230 4.509 4.740 -0.001 0.000 0.182 165 N C 1.699 177.364 175.510 0.258 0.000 1.018 165 N CA 1.071 54.261 53.050 0.234 0.000 0.876 165 N CB -0.334 38.286 38.487 0.221 0.000 0.972 165 N HN 0.524 nan 8.380 nan 0.000 0.434 166 W N 2.055 123.393 121.300 0.062 0.000 2.409 166 W HA 0.050 4.710 4.660 -0.001 0.000 0.299 166 W C 1.869 178.417 176.519 0.048 0.000 1.203 166 W CA 0.668 58.068 57.345 0.092 0.000 1.298 166 W CB -0.477 29.108 29.460 0.208 0.000 1.127 166 W HN -0.094 nan 8.180 nan 0.000 0.528 167 L N 0.936 122.115 121.223 -0.074 0.000 2.042 167 L HA -0.273 4.066 4.340 -0.001 0.000 0.210 167 L C 2.710 179.615 176.870 0.059 0.000 1.076 167 L CA 1.602 56.337 54.840 -0.175 0.000 0.749 167 L CB -0.870 41.087 42.059 -0.170 0.000 0.893 167 L HN -0.048 nan 8.230 nan 0.000 0.432 168 K N -0.201 120.310 120.400 0.185 0.000 1.984 168 K HA -0.115 4.204 4.320 -0.001 0.000 0.209 168 K C 2.182 178.790 176.600 0.014 0.000 1.046 168 K CA 1.451 57.818 56.287 0.133 0.000 0.934 168 K CB -0.232 32.357 32.500 0.149 0.000 0.717 168 K HN 0.272 nan 8.250 nan 0.000 0.438 169 A N 1.740 124.569 122.820 0.014 0.000 1.826 169 A HA -0.183 4.137 4.320 -0.001 0.000 0.214 169 A C 2.006 179.527 177.584 -0.105 0.000 1.212 169 A CA 1.934 53.965 52.037 -0.010 0.000 0.605 169 A CB -0.684 18.355 19.000 0.064 0.000 0.861 169 A HN 0.302 nan 8.150 nan 0.000 0.447 170 D N -0.719 119.541 120.400 -0.233 0.000 2.194 170 D HA -0.072 4.567 4.640 -0.001 0.000 0.204 170 D C 1.623 177.679 176.300 -0.407 0.000 0.964 170 D CA 0.978 54.794 54.000 -0.307 0.000 0.846 170 D CB -0.028 40.539 40.800 -0.389 0.000 0.962 170 D HN 0.267 nan 8.370 nan 0.000 0.490 171 I N -0.830 119.427 120.570 -0.522 0.000 2.927 171 I HA 0.242 4.412 4.170 -0.001 0.000 0.268 171 I C 1.963 177.827 176.117 -0.421 0.000 1.153 171 I CA 1.167 62.184 61.300 -0.471 0.000 1.459 171 I CB -0.575 37.140 38.000 -0.474 0.000 1.149 171 I HN 0.273 nan 8.210 nan 0.000 0.443 172 G N 0.473 109.098 108.800 -0.292 0.000 2.205 172 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.180 172 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.180 172 G C 0.091 174.893 174.900 -0.164 0.000 1.004 172 G CA -0.623 44.351 45.100 -0.210 0.000 0.670 172 G HN 0.092 nan 8.290 nan 0.000 0.496 173 F N 1.934 121.831 119.950 -0.088 0.000 2.518 173 F HA 0.343 4.870 4.527 -0.001 0.000 0.359 173 F C 1.445 177.134 175.800 -0.185 0.000 1.118 173 F CA 0.389 58.333 58.000 -0.095 0.000 1.287 173 F CB 0.735 39.719 39.000 -0.026 0.000 1.132 173 F HN 0.000 nan 8.300 nan 0.000 0.587 174 D N 1.054 121.481 120.400 0.044 0.000 2.338 174 D HA 0.186 4.825 4.640 -0.001 0.000 0.208 174 D C 0.988 177.077 176.300 -0.353 0.000 0.997 174 D CA 0.662 54.595 54.000 -0.111 0.000 0.880 174 D CB 0.647 41.442 40.800 -0.007 0.000 0.980 174 D HN 0.631 nan 8.370 nan 0.000 0.509 175 G N -0.443 108.060 108.800 -0.494 0.000 2.663 175 G HA2 0.487 4.446 3.960 -0.001 0.000 0.299 175 G HA3 0.487 4.446 3.960 -0.001 0.000 0.299 175 G C -2.019 172.469 174.900 -0.687 0.000 1.372 175 G CA -0.928 43.761 45.100 -0.684 0.000 0.781 175 G HN 0.039 nan 8.290 nan 0.000 0.491 176 W N -0.494 120.754 121.300 -0.086 0.000 2.936 176 W HA 0.667 5.326 4.660 -0.000 0.000 0.338 176 W C 0.075 176.367 176.519 -0.378 0.000 1.121 176 W CA -1.184 55.939 57.345 -0.370 0.000 1.209 176 W CB 2.239 31.247 29.460 -0.753 0.000 1.420 176 W HN 0.673 nan 8.180 nan 0.000 0.516 177 R N 1.109 121.510 120.500 -0.165 0.000 2.437 177 R HA 0.604 4.944 4.340 -0.001 0.000 0.310 177 R C -1.772 174.423 176.300 -0.175 0.000 0.955 177 R CA -0.460 55.514 56.100 -0.210 0.000 0.851 177 R CB 0.607 30.643 30.300 -0.441 0.000 1.161 177 R HN 0.375 nan 8.270 nan 0.000 0.446 178 F N 2.796 122.806 119.950 0.100 0.000 2.375 178 F HA 0.213 4.739 4.527 -0.001 0.000 0.362 178 F C 0.358 176.260 175.800 0.170 0.000 1.129 178 F CA -0.496 57.599 58.000 0.159 0.000 1.154 178 F CB 0.956 40.069 39.000 0.189 0.000 1.205 178 F HN 0.669 nan 8.300 nan 0.000 0.513 179 D N 3.012 123.638 120.400 0.376 0.000 2.488 179 D HA -0.049 4.590 4.640 -0.001 0.000 0.238 179 D C 0.326 176.881 176.300 0.425 0.000 1.138 179 D CA 0.426 54.678 54.000 0.420 0.000 0.873 179 D CB 0.215 41.285 40.800 0.450 0.000 1.183 179 D HN 0.414 nan 8.370 nan 0.000 0.458 180 F N 2.541 122.600 119.950 0.182 0.000 2.829 180 F HA -0.327 4.200 4.527 -0.001 0.000 0.237 180 F C 0.852 176.626 175.800 -0.044 0.000 1.017 180 F CA 0.545 58.604 58.000 0.099 0.000 0.882 180 F CB -1.209 37.886 39.000 0.159 0.000 0.795 180 F HN 0.467 nan 8.300 nan 0.000 0.848 181 A N 1.415 124.076 122.820 -0.265 0.000 2.209 181 A HA -0.089 4.231 4.320 -0.001 0.000 0.212 181 A C 2.089 179.211 177.584 -0.770 0.000 1.158 181 A CA 1.123 52.772 52.037 -0.645 0.000 0.742 181 A CB -0.326 18.345 19.000 -0.549 0.000 0.790 181 A HN 0.629 nan 8.150 nan 0.000 0.472 182 K N -0.367 119.601 120.400 -0.720 0.000 2.442 182 K HA -0.066 4.254 4.320 -0.001 0.000 0.198 182 K C 1.813 177.958 176.600 -0.759 0.000 1.042 182 K CA 0.663 56.559 56.287 -0.651 0.000 0.958 182 K CB -0.187 31.956 32.500 -0.595 0.000 0.766 182 K HN 0.479 nan 8.250 nan 0.000 0.474 183 G N 0.974 109.190 108.800 -0.974 0.000 2.484 183 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.218 183 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.218 183 G C 0.302 175.206 174.900 0.006 0.000 1.130 183 G CA 0.714 45.566 45.100 -0.414 0.000 0.784 183 G HN 0.328 nan 8.290 nan 0.000 0.543 184 Y N -1.348 118.900 120.300 -0.087 0.000 2.625 184 Y HA 0.657 5.206 4.550 -0.001 0.000 0.338 184 Y C 0.007 175.896 175.900 -0.018 0.000 1.123 184 Y CA -1.810 56.271 58.100 -0.033 0.000 1.046 184 Y CB 0.428 38.832 38.460 -0.093 0.000 1.299 184 Y HN 0.022 nan 8.280 nan 0.000 0.464 185 S N 0.314 116.093 115.700 0.133 0.000 2.593 185 S HA 0.461 4.931 4.470 -0.001 0.000 0.269 185 S C 1.156 175.790 174.600 0.055 0.000 1.334 185 S CA -0.245 57.992 58.200 0.060 0.000 1.015 185 S CB 1.304 64.522 63.200 0.030 0.000 0.912 185 S HN 1.310 nan 8.310 nan 0.000 0.541 186 A N 0.987 123.787 122.820 -0.033 0.000 2.070 186 A HA -0.091 4.229 4.320 -0.001 0.000 0.220 186 A C 1.762 179.174 177.584 -0.286 0.000 1.159 186 A CA 1.429 53.285 52.037 -0.301 0.000 0.656 186 A CB -0.767 17.888 19.000 -0.574 0.000 0.800 186 A HN 0.902 nan 8.150 nan 0.000 0.453 187 D N -0.342 119.960 120.400 -0.163 0.000 2.117 187 D HA -0.088 4.551 4.640 -0.001 0.000 0.198 187 D C 2.042 178.242 176.300 -0.166 0.000 0.982 187 D CA 1.344 55.252 54.000 -0.153 0.000 0.828 187 D CB -0.227 40.511 40.800 -0.103 0.000 0.967 187 D HN 0.240 nan 8.370 nan 0.000 0.464 188 V N 1.679 121.524 119.914 -0.115 0.000 2.358 188 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 188 V C 2.570 178.491 176.094 -0.289 0.000 1.047 188 V CA 1.762 63.940 62.300 -0.203 0.000 1.035 188 V CB -0.614 31.164 31.823 -0.076 0.000 0.658 188 V HN 0.155 nan 8.190 nan 0.000 0.452 189 A N -0.416 122.364 122.820 -0.068 0.000 1.908 189 A HA -0.295 4.025 4.320 -0.001 0.000 0.218 189 A C 2.319 179.779 177.584 -0.206 0.000 1.181 189 A CA 2.270 54.257 52.037 -0.084 0.000 0.627 189 A CB -0.547 18.471 19.000 0.031 0.000 0.818 189 A HN 0.529 nan 8.150 nan 0.000 0.445 190 K N -0.184 120.067 120.400 -0.248 0.000 2.044 190 K HA -0.180 4.139 4.320 -0.001 0.000 0.210 190 K C 1.842 178.349 176.600 -0.156 0.000 1.049 190 K CA 1.898 58.059 56.287 -0.210 0.000 0.927 190 K CB -0.396 31.971 32.500 -0.221 0.000 0.713 190 K HN 0.539 nan 8.250 nan 0.000 0.443 191 I N 0.261 120.683 120.570 -0.246 0.000 2.151 191 I HA -0.324 3.846 4.170 -0.001 0.000 0.243 191 I C 2.084 178.120 176.117 -0.135 0.000 1.080 191 I CA 1.461 62.612 61.300 -0.248 0.000 1.339 191 I CB -0.496 37.244 38.000 -0.433 0.000 1.039 191 I HN 0.200 nan 8.210 nan 0.000 0.409 192 Y N 0.616 120.914 120.300 -0.003 0.000 2.274 192 Y HA -0.147 4.403 4.550 -0.001 0.000 0.290 192 Y C 2.400 178.410 175.900 0.184 0.000 1.145 192 Y CA 0.890 59.030 58.100 0.067 0.000 1.203 192 Y CB -0.709 37.771 38.460 0.033 0.000 0.984 192 Y HN 0.142 nan 8.280 nan 0.000 0.533 193 I N -0.546 120.205 120.570 0.301 0.000 2.233 193 I HA -0.234 3.936 4.170 -0.001 0.000 0.243 193 I C 1.830 178.092 176.117 0.241 0.000 1.093 193 I CA 1.356 62.869 61.300 0.355 0.000 1.380 193 I CB -0.352 37.785 38.000 0.228 0.000 1.067 193 I HN 0.071 nan 8.210 nan 0.000 0.413 194 D N 1.003 121.479 120.400 0.127 0.000 2.097 194 D HA -0.134 4.506 4.640 -0.001 0.000 0.195 194 D C 2.334 178.703 176.300 0.115 0.000 0.989 194 D CA 1.292 55.344 54.000 0.086 0.000 0.827 194 D CB -0.143 40.672 40.800 0.026 0.000 0.966 194 D HN 0.233 nan 8.370 nan 0.000 0.456 195 R N 0.071 120.652 120.500 0.136 0.000 2.200 195 R HA 0.043 4.383 4.340 -0.001 0.000 0.208 195 R C 2.047 178.468 176.300 0.203 0.000 1.033 195 R CA 0.889 57.078 56.100 0.147 0.000 1.000 195 R CB 0.121 30.503 30.300 0.136 0.000 0.906 195 R HN 0.169 nan 8.270 nan 0.000 0.462 196 S N 0.027 115.898 115.700 0.284 0.000 2.503 196 S HA 0.026 4.496 4.470 -0.001 0.000 0.215 196 S C 0.115 174.896 174.600 0.302 0.000 1.003 196 S CA -0.304 58.103 58.200 0.346 0.000 0.910 196 S CB 0.182 63.702 63.200 0.534 0.000 0.790 196 S HN 0.220 nan 8.310 nan 0.000 0.514 197 E N 2.434 122.780 120.200 0.242 0.000 2.273 197 E HA -0.117 4.232 4.350 -0.001 0.000 0.177 197 E C -2.426 174.233 176.600 0.098 0.000 1.511 197 E CA 0.278 56.769 56.400 0.151 0.000 0.675 197 E CB -1.316 28.446 29.700 0.103 0.000 1.094 197 E HN 0.566 nan 8.360 nan 0.000 0.348 198 P HA -0.005 nan 4.420 nan 0.000 0.274 198 P C 0.558 177.813 177.300 -0.075 0.000 1.237 198 P CA -0.153 62.842 63.100 -0.175 0.000 0.793 198 P CB 1.315 32.735 31.700 -0.467 0.000 0.977 199 S N 0.445 116.103 115.700 -0.070 0.000 2.558 199 S HA 0.170 4.639 4.470 -0.001 0.000 0.217 199 S C 0.135 174.820 174.600 0.142 0.000 0.975 199 S CA -0.084 58.137 58.200 0.035 0.000 0.912 199 S CB -0.654 62.571 63.200 0.043 0.000 0.776 199 S HN 0.518 nan 8.310 nan 0.000 0.526 200 F N 0.177 120.058 119.950 -0.114 0.000 2.672 200 F HA 0.610 5.136 4.527 -0.001 0.000 0.311 200 F C -1.605 174.116 175.800 -0.132 0.000 1.113 200 F CA -0.528 57.402 58.000 -0.117 0.000 0.996 200 F CB 1.094 40.005 39.000 -0.147 0.000 1.286 200 F HN 0.121 nan 8.300 nan 0.000 0.441 201 A N 4.142 126.605 122.820 -0.594 0.000 2.488 201 A HA 0.712 5.031 4.320 -0.001 0.000 0.295 201 A C -2.280 175.033 177.584 -0.452 0.000 1.045 201 A CA -0.528 51.374 52.037 -0.226 0.000 0.703 201 A CB 1.566 20.679 19.000 0.188 0.000 1.271 201 A HN 1.443 nan 8.150 nan 0.000 0.400 202 V N 2.004 121.729 119.914 -0.314 0.000 2.588 202 V HA 0.861 4.981 4.120 -0.001 0.000 0.304 202 V C 0.086 176.020 176.094 -0.267 0.000 1.042 202 V CA 0.128 62.147 62.300 -0.468 0.000 0.877 202 V CB 1.523 32.902 31.823 -0.741 0.000 0.996 202 V HN 1.962 nan 8.190 nan 0.000 0.425 203 A N 4.640 127.258 122.820 -0.336 0.000 2.295 203 A HA 0.709 5.029 4.320 -0.001 0.000 0.318 203 A C -0.100 177.374 177.584 -0.183 0.000 1.134 203 A CA -0.556 51.271 52.037 -0.349 0.000 0.827 203 A CB 1.059 19.315 19.000 -1.240 0.000 1.136 203 A HN 0.914 nan 8.150 nan 0.000 0.493 204 E N 2.565 122.776 120.200 0.019 0.000 2.103 204 E HA 0.320 4.670 4.350 -0.001 0.000 0.254 204 E C -1.137 175.498 176.600 0.057 0.000 0.940 204 E CA -0.373 56.176 56.400 0.248 0.000 0.771 204 E CB 0.225 30.142 29.700 0.361 0.000 1.153 204 E HN 0.483 nan 8.360 nan 0.000 0.428 205 I N 4.894 125.452 120.570 -0.019 0.000 2.306 205 I HA 0.202 4.371 4.170 -0.001 0.000 0.288 205 I C -0.456 175.615 176.117 -0.076 0.000 1.036 205 I CA -0.620 60.607 61.300 -0.123 0.000 1.221 205 I CB -0.012 37.868 38.000 -0.201 0.000 1.385 205 I HN 0.519 nan 8.210 nan 0.000 0.472 206 W N 8.854 129.929 121.300 -0.375 0.000 2.424 206 W HA 0.534 5.194 4.660 -0.001 0.000 0.318 206 W C -0.301 176.020 176.519 -0.330 0.000 1.016 206 W CA -0.906 56.035 57.345 -0.673 0.000 1.268 206 W CB 1.375 30.331 29.460 -0.840 0.000 1.297 206 W HN 0.642 nan 8.180 nan 0.000 0.428 207 T N 1.497 116.163 114.554 0.187 0.000 2.888 207 T HA 0.728 5.078 4.350 -0.001 0.000 0.288 207 T C -0.132 174.730 174.700 0.270 0.000 1.063 207 T CA -0.650 61.506 62.100 0.093 0.000 1.010 207 T CB 1.380 70.260 68.868 0.020 0.000 1.214 207 T HN 0.185 nan 8.240 nan 0.000 0.533 208 S N 0.575 116.355 115.700 0.135 0.000 2.617 208 S HA 0.553 5.023 4.470 -0.001 0.000 0.269 208 S C -0.122 174.636 174.600 0.263 0.000 1.292 208 S CA -0.806 57.471 58.200 0.128 0.000 1.010 208 S CB 0.325 63.556 63.200 0.052 0.000 0.944 208 S HN 0.585 nan 8.310 nan 0.000 0.536 209 L N 1.391 122.735 121.223 0.202 0.000 2.456 209 L HA 0.533 4.872 4.340 -0.001 0.000 0.257 209 L C 0.567 177.494 176.870 0.095 0.000 1.162 209 L CA -0.063 54.790 54.840 0.022 0.000 0.808 209 L CB 0.177 42.160 42.059 -0.128 0.000 1.136 209 L HN 0.834 nan 8.230 nan 0.000 0.466 210 A N 1.839 124.650 122.820 -0.015 0.000 2.366 210 A HA 0.437 4.756 4.320 -0.001 0.000 0.272 210 A C -1.281 176.232 177.584 -0.118 0.000 1.135 210 A CA -0.028 52.032 52.037 0.039 0.000 0.804 210 A CB -0.330 18.688 19.000 0.030 0.000 1.064 210 A HN 0.484 nan 8.150 nan 0.000 0.499 211 Y N 1.164 121.480 120.300 0.026 0.000 2.377 211 Y HA 0.527 5.077 4.550 -0.001 0.000 0.339 211 Y C 1.086 177.002 175.900 0.026 0.000 1.011 211 Y CA 0.168 58.282 58.100 0.024 0.000 1.093 211 Y CB 2.034 40.504 38.460 0.017 0.000 1.201 211 Y HN 0.851 nan 8.280 nan 0.000 0.455 212 G N 0.464 109.345 108.800 0.135 0.000 2.537 212 G HA2 0.412 4.372 3.960 -0.001 0.000 0.297 212 G HA3 0.412 4.372 3.960 -0.001 0.000 0.297 212 G C 0.115 175.078 174.900 0.104 0.000 1.310 212 G CA -0.736 44.422 45.100 0.096 0.000 1.027 212 G HN 0.868 nan 8.290 nan 0.000 0.505 213 G N -0.082 108.762 108.800 0.072 0.000 2.916 213 G HA2 0.414 4.374 3.960 -0.001 0.000 0.280 213 G HA3 0.414 4.374 3.960 -0.001 0.000 0.280 213 G C 0.208 175.143 174.900 0.057 0.000 0.758 213 G CA 0.523 45.658 45.100 0.058 0.000 1.993 213 G HN 0.720 nan 8.290 nan 0.000 0.564 214 D N -0.714 119.729 120.400 0.071 0.000 3.531 214 D HA -0.064 4.575 4.640 -0.001 0.000 0.443 214 D C 1.281 177.632 176.300 0.086 0.000 0.722 214 D CA 0.589 54.630 54.000 0.069 0.000 0.931 214 D CB -0.993 39.850 40.800 0.072 0.000 1.666 214 D HN 1.193 nan 8.370 nan 0.000 0.244 215 G N 0.879 109.748 108.800 0.114 0.000 2.159 215 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.256 215 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.256 215 G C 0.062 175.104 174.900 0.238 0.000 0.977 215 G CA 0.666 45.846 45.100 0.133 0.000 0.652 215 G HN 0.589 nan 8.290 nan 0.000 0.531 216 K N 0.256 120.795 120.400 0.231 0.000 2.340 216 K HA 0.569 4.889 4.320 -0.001 0.000 0.244 216 K C -2.676 173.940 176.600 0.027 0.000 0.973 216 K CA -2.385 54.010 56.287 0.180 0.000 0.828 216 K CB 2.300 34.856 32.500 0.092 0.000 1.226 216 K HN -0.072 nan 8.250 nan 0.000 0.437 217 P HA 0.057 nan 4.420 nan 0.000 0.272 217 P C -0.989 176.161 177.300 -0.250 0.000 1.223 217 P CA -0.356 62.391 63.100 -0.589 0.000 0.784 217 P CB 0.430 31.789 31.700 -0.568 0.000 0.923 218 N N 1.193 119.764 118.700 -0.215 0.000 2.453 218 N HA 0.000 4.740 4.740 -0.001 0.000 0.253 218 N C 1.075 176.541 175.510 -0.075 0.000 1.252 218 N CA -0.288 52.715 53.050 -0.078 0.000 0.917 218 N CB -0.000 38.458 38.487 -0.047 0.000 1.117 218 N HN 0.362 nan 8.380 nan 0.000 0.442 219 L N 1.291 122.521 121.223 0.013 0.000 2.093 219 L HA 0.000 4.340 4.340 -0.001 0.000 0.208 219 L C 0.647 177.507 176.870 -0.016 0.000 1.085 219 L CA 1.484 56.337 54.840 0.021 0.000 0.755 219 L CB -0.242 41.918 42.059 0.167 0.000 0.904 219 L HN 0.514 nan 8.230 nan 0.000 0.435 220 N N 0.617 119.319 118.700 0.002 0.000 2.419 220 N HA 0.063 4.803 4.740 -0.001 0.000 0.264 220 N C -0.753 174.741 175.510 -0.027 0.000 1.031 220 N CA -0.050 52.999 53.050 -0.002 0.000 0.951 220 N CB 0.815 39.322 38.487 0.033 0.000 1.101 220 N HN 0.342 nan 8.380 nan 0.000 0.488 221 Q N 2.754 122.521 119.800 -0.055 0.000 2.333 221 Q HA 0.138 4.478 4.340 -0.001 0.000 0.365 221 Q C -0.495 175.492 176.000 -0.021 0.000 0.882 221 Q CA -0.406 55.376 55.803 -0.035 0.000 1.124 221 Q CB 0.673 29.360 28.738 -0.086 0.000 1.345 221 Q HN 0.581 nan 8.270 nan 0.000 0.409 222 D N 0.658 121.050 120.400 -0.013 0.000 2.183 222 D HA -0.155 4.485 4.640 -0.001 0.000 0.203 222 D C 1.664 178.036 176.300 0.119 0.000 0.969 222 D CA 1.043 55.035 54.000 -0.013 0.000 0.842 222 D CB 0.426 41.315 40.800 0.148 0.000 0.957 222 D HN 0.347 nan 8.370 nan 0.000 0.484 223 Q N -0.567 119.315 119.800 0.137 0.000 2.124 223 Q HA -0.201 4.139 4.340 -0.001 0.000 0.202 223 Q C 2.069 178.159 176.000 0.149 0.000 0.977 223 Q CA 1.162 57.054 55.803 0.149 0.000 0.850 223 Q CB 0.058 28.872 28.738 0.127 0.000 0.901 223 Q HN 0.409 nan 8.270 nan 0.000 0.429 224 H N 0.948 120.056 119.070 0.063 0.000 2.299 224 H HA -0.100 4.456 4.556 -0.001 0.000 0.302 224 H C 2.029 177.405 175.328 0.079 0.000 1.078 224 H CA 1.986 58.080 56.048 0.076 0.000 1.323 224 H CB 0.137 29.941 29.762 0.070 0.000 1.381 224 H HN 0.356 nan 8.280 nan 0.000 0.498 225 R N 0.488 121.055 120.500 0.112 0.000 2.189 225 R HA -0.084 4.255 4.340 -0.001 0.000 0.218 225 R C 2.199 178.605 176.300 0.177 0.000 1.074 225 R CA 1.138 57.273 56.100 0.058 0.000 0.991 225 R CB -0.290 29.918 30.300 -0.153 0.000 0.883 225 R HN 0.209 nan 8.270 nan 0.000 0.457 226 Q N 1.963 121.928 119.800 0.275 0.000 2.061 226 Q HA -0.209 4.131 4.340 -0.001 0.000 0.204 226 Q C 1.968 178.128 176.000 0.267 0.000 0.984 226 Q CA 2.160 58.223 55.803 0.434 0.000 0.846 226 Q CB -0.174 28.779 28.738 0.359 0.000 0.902 226 Q HN 0.571 nan 8.270 nan 0.000 0.421 227 E N -0.528 119.766 120.200 0.155 0.000 2.097 227 E HA -0.211 4.139 4.350 -0.001 0.000 0.196 227 E C 1.876 178.558 176.600 0.136 0.000 1.000 227 E CA 1.398 57.861 56.400 0.105 0.000 0.804 227 E CB -0.161 29.546 29.700 0.010 0.000 0.740 227 E HN 0.469 nan 8.360 nan 0.000 0.454 228 L N -0.008 121.292 121.223 0.129 0.000 2.027 228 L HA -0.156 4.184 4.340 -0.001 0.000 0.206 228 L C 2.644 179.677 176.870 0.270 0.000 1.074 228 L CA 0.706 55.644 54.840 0.165 0.000 0.745 228 L CB -0.548 41.600 42.059 0.149 0.000 0.898 228 L HN 0.071 nan 8.230 nan 0.000 0.433 229 V N 0.537 120.660 119.914 0.348 0.000 2.407 229 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 229 V C 2.114 178.470 176.094 0.437 0.000 1.055 229 V CA 2.054 64.655 62.300 0.502 0.000 1.049 229 V CB -0.603 31.583 31.823 0.604 0.000 0.662 229 V HN 0.514 nan 8.190 nan 0.000 0.455 230 N N -1.644 117.243 118.700 0.311 0.000 2.142 230 N HA -0.243 4.497 4.740 -0.001 0.000 0.186 230 N C 1.674 177.311 175.510 0.211 0.000 1.023 230 N CA 1.520 54.706 53.050 0.227 0.000 0.852 230 N CB -0.243 38.345 38.487 0.169 0.000 0.998 230 N HN 0.660 nan 8.380 nan 0.000 0.424 231 W N 1.993 123.325 121.300 0.054 0.000 2.358 231 W HA -0.147 4.512 4.660 -0.001 0.000 0.303 231 W C 1.868 178.384 176.519 -0.006 0.000 1.208 231 W CA 0.958 58.301 57.345 -0.003 0.000 1.274 231 W CB -0.360 29.078 29.460 -0.038 0.000 1.138 231 W HN -0.239 nan 8.180 nan 0.000 0.515 232 V N 0.894 120.950 119.914 0.238 0.000 2.490 232 V HA -0.295 3.824 4.120 -0.001 0.000 0.250 232 V C 2.014 178.118 176.094 0.018 0.000 1.061 232 V CA 2.215 64.519 62.300 0.008 0.000 1.064 232 V CB -0.923 30.783 31.823 -0.196 0.000 0.670 232 V HN 0.120 nan 8.190 nan 0.000 0.461 233 D N 0.215 120.732 120.400 0.196 0.000 2.084 233 D HA -0.124 4.516 4.640 -0.001 0.000 0.196 233 D C 2.292 178.587 176.300 -0.009 0.000 0.985 233 D CA 1.164 55.270 54.000 0.177 0.000 0.826 233 D CB -0.179 40.719 40.800 0.163 0.000 0.978 233 D HN 0.348 nan 8.370 nan 0.000 0.456 234 K N 0.586 120.929 120.400 -0.096 0.000 2.097 234 K HA -0.065 4.255 4.320 -0.001 0.000 0.206 234 K C 2.195 178.631 176.600 -0.274 0.000 1.049 234 K CA 0.436 56.620 56.287 -0.171 0.000 0.933 234 K CB -0.236 32.145 32.500 -0.198 0.000 0.717 234 K HN 0.040 nan 8.250 nan 0.000 0.442 235 V N 0.117 119.755 119.914 -0.460 0.000 2.427 235 V HA -0.092 4.028 4.120 -0.001 0.000 0.248 235 V C 0.939 176.864 176.094 -0.282 0.000 1.051 235 V CA 1.406 63.388 62.300 -0.529 0.000 1.048 235 V CB -0.216 31.031 31.823 -0.960 0.000 0.666 235 V HN 0.612 nan 8.190 nan 0.000 0.456 236 G N -1.291 107.398 108.800 -0.185 0.000 2.897 236 G HA2 0.175 4.135 3.960 -0.001 0.000 0.392 236 G HA3 0.175 4.135 3.960 -0.001 0.000 0.392 236 G C 0.382 175.268 174.900 -0.024 0.000 1.263 236 G CA -0.316 44.737 45.100 -0.078 0.000 1.185 236 G HN 0.460 nan 8.290 nan 0.000 0.573 237 G N 0.698 109.554 108.800 0.092 0.000 2.479 237 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.220 237 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.220 237 G C 1.485 176.464 174.900 0.132 0.000 1.115 237 G CA 1.387 46.616 45.100 0.216 0.000 0.757 237 G HN 0.635 nan 8.290 nan 0.000 0.560 238 K N 0.382 120.825 120.400 0.071 0.000 2.404 238 K HA 0.245 4.564 4.320 -0.001 0.000 0.194 238 K C 1.611 178.221 176.600 0.017 0.000 1.023 238 K CA 0.152 56.470 56.287 0.051 0.000 1.094 238 K CB 0.185 32.710 32.500 0.042 0.000 0.841 238 K HN 0.234 nan 8.250 nan 0.000 0.523 239 G N 1.032 109.825 108.800 -0.011 0.000 2.588 239 G HA2 0.095 4.055 3.960 -0.001 0.000 0.278 239 G HA3 0.095 4.055 3.960 -0.001 0.000 0.278 239 G C -1.687 173.189 174.900 -0.041 0.000 1.307 239 G CA -0.814 44.271 45.100 -0.025 0.000 1.016 239 G HN 0.032 nan 8.290 nan 0.000 0.503 240 P HA 0.192 nan 4.420 nan 0.000 0.255 240 P C 0.299 177.482 177.300 -0.195 0.000 1.301 240 P CA 0.270 63.314 63.100 -0.094 0.000 0.817 240 P CB 0.122 31.792 31.700 -0.049 0.000 1.259 241 A N 0.711 123.450 122.820 -0.134 0.000 2.363 241 A HA 0.563 4.882 4.320 -0.001 0.000 0.270 241 A C 0.592 178.077 177.584 -0.166 0.000 1.121 241 A CA 0.127 52.114 52.037 -0.082 0.000 0.800 241 A CB 0.127 19.120 19.000 -0.011 0.000 1.052 241 A HN 0.291 nan 8.150 nan 0.000 0.493 242 T N -1.067 113.364 114.554 -0.205 0.000 2.865 242 T HA 0.832 5.182 4.350 -0.001 0.000 0.294 242 T C -0.325 174.238 174.700 -0.228 0.000 1.119 242 T CA -0.150 61.789 62.100 -0.268 0.000 1.007 242 T CB 1.504 70.128 68.868 -0.408 0.000 1.225 242 T HN 1.116 nan 8.240 nan 0.000 0.515 243 T N -0.736 113.686 114.554 -0.219 0.000 2.907 243 T HA 0.695 5.045 4.350 -0.001 0.000 0.292 243 T C -0.757 173.834 174.700 -0.182 0.000 1.043 243 T CA -0.817 61.143 62.100 -0.232 0.000 1.003 243 T CB 0.825 69.631 68.868 -0.103 0.000 1.084 243 T HN 0.447 nan 8.240 nan 0.000 0.483 244 F N 1.717 121.658 119.950 -0.014 0.000 2.529 244 F HA 0.246 4.772 4.527 -0.001 0.000 0.365 244 F C 1.225 177.114 175.800 0.147 0.000 1.102 244 F CA -0.238 57.759 58.000 -0.005 0.000 1.271 244 F CB 0.405 39.273 39.000 -0.220 0.000 1.120 244 F HN 0.607 nan 8.300 nan 0.000 0.579 245 D N 3.648 124.242 120.400 0.323 0.000 2.517 245 D HA 0.048 4.688 4.640 -0.001 0.000 0.220 245 D C 0.753 177.161 176.300 0.179 0.000 1.158 245 D CA 0.148 54.288 54.000 0.234 0.000 0.992 245 D CB -0.344 40.532 40.800 0.126 0.000 1.058 245 D HN 0.356 nan 8.370 nan 0.000 0.516 246 F N 0.680 120.825 119.950 0.325 0.000 2.407 246 F HA -0.112 4.414 4.527 -0.001 0.000 0.299 246 F C 2.410 178.292 175.800 0.136 0.000 1.097 246 F CA 0.763 58.939 58.000 0.293 0.000 1.422 246 F CB 0.045 39.313 39.000 0.446 0.000 1.067 246 F HN 0.252 nan 8.300 nan 0.000 0.539 247 T N -1.501 113.254 114.554 0.336 0.000 2.674 247 T HA -0.177 4.172 4.350 -0.001 0.000 0.265 247 T C 2.026 176.637 174.700 -0.148 0.000 1.039 247 T CA 1.976 64.120 62.100 0.074 0.000 1.150 247 T CB -0.730 68.249 68.868 0.186 0.000 0.864 247 T HN 0.193 nan 8.240 nan 0.000 0.427 248 T N 1.930 116.382 114.554 -0.170 0.000 2.708 248 T HA -0.103 4.247 4.350 -0.001 0.000 0.266 248 T C 2.036 176.450 174.700 -0.477 0.000 1.037 248 T CA 1.593 63.513 62.100 -0.299 0.000 1.146 248 T CB -0.263 68.481 68.868 -0.205 0.000 0.865 248 T HN 0.370 nan 8.240 nan 0.000 0.435 249 K N 1.619 121.648 120.400 -0.617 0.000 2.032 249 K HA -0.038 4.281 4.320 -0.001 0.000 0.209 249 K C 2.383 178.470 176.600 -0.856 0.000 1.048 249 K CA 2.023 57.779 56.287 -0.885 0.000 0.927 249 K CB -1.137 30.529 32.500 -1.390 0.000 0.712 249 K HN 0.281 nan 8.250 nan 0.000 0.441 250 G N 0.765 109.099 108.800 -0.776 0.000 2.418 250 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.217 250 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.217 250 G C 1.653 176.272 174.900 -0.468 0.000 1.158 250 G CA 1.213 45.892 45.100 -0.701 0.000 0.771 250 G HN 0.352 nan 8.290 nan 0.000 0.545 251 I N -0.209 120.109 120.570 -0.419 0.000 2.163 251 I HA -0.103 4.067 4.170 -0.001 0.000 0.240 251 I C 2.584 178.403 176.117 -0.495 0.000 1.081 251 I CA 0.426 61.478 61.300 -0.413 0.000 1.353 251 I CB -0.249 37.523 38.000 -0.381 0.000 1.054 251 I HN 0.092 nan 8.210 nan 0.000 0.407 252 L N 1.080 121.973 121.223 -0.550 0.000 2.043 252 L HA -0.261 4.079 4.340 -0.001 0.000 0.212 252 L C 2.145 178.626 176.870 -0.649 0.000 1.075 252 L CA 1.818 56.320 54.840 -0.563 0.000 0.752 252 L CB -1.115 40.650 42.059 -0.491 0.000 0.891 252 L HN 0.234 nan 8.230 nan 0.000 0.432 253 N N -0.979 117.291 118.700 -0.717 0.000 2.132 253 N HA -0.178 4.561 4.740 -0.001 0.000 0.191 253 N C 1.741 176.870 175.510 -0.635 0.000 1.015 253 N CA 1.747 54.283 53.050 -0.856 0.000 0.864 253 N CB -0.204 37.859 38.487 -0.707 0.000 1.006 253 N HN 0.280 nan 8.380 nan 0.000 0.430 254 V N 0.030 119.659 119.914 -0.476 0.000 2.575 254 V HA 0.106 4.226 4.120 -0.001 0.000 0.242 254 V C 2.227 178.089 176.094 -0.387 0.000 1.045 254 V CA 1.184 63.271 62.300 -0.354 0.000 1.065 254 V CB -0.812 30.839 31.823 -0.287 0.000 0.717 254 V HN 0.240 nan 8.190 nan 0.000 0.467 255 A N -0.062 122.480 122.820 -0.463 0.000 1.908 255 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 255 A C 2.404 179.765 177.584 -0.372 0.000 1.181 255 A CA 2.175 53.922 52.037 -0.484 0.000 0.627 255 A CB -0.779 17.905 19.000 -0.526 0.000 0.818 255 A HN 0.299 nan 8.150 nan 0.000 0.445 256 V N 0.491 120.183 119.914 -0.370 0.000 2.594 256 V HA -0.109 4.011 4.120 -0.001 0.000 0.253 256 V C 0.829 176.811 176.094 -0.186 0.000 1.069 256 V CA 1.374 63.518 62.300 -0.260 0.000 1.082 256 V CB -0.510 31.099 31.823 -0.357 0.000 0.680 256 V HN 0.483 nan 8.190 nan 0.000 0.469 257 E N 0.467 120.541 120.200 -0.210 0.000 2.148 257 E HA 0.255 4.605 4.350 -0.001 0.000 0.308 257 E C 1.240 177.791 176.600 -0.083 0.000 1.278 257 E CA 0.642 56.966 56.400 -0.126 0.000 1.368 257 E CB -0.349 29.273 29.700 -0.130 0.000 1.229 257 E HN 0.538 nan 8.360 nan 0.000 0.494 258 G N 2.411 111.178 108.800 -0.054 0.000 2.203 258 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.263 258 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.263 258 G C 0.392 175.299 174.900 0.011 0.000 1.012 258 G CA 0.345 45.446 45.100 0.002 0.000 0.749 258 G HN 0.461 nan 8.290 nan 0.000 0.512 259 E N -0.353 119.763 120.200 -0.140 0.000 3.167 259 E HA 0.288 4.638 4.350 -0.001 0.000 0.210 259 E C 1.551 177.746 176.600 -0.676 0.000 1.004 259 E CA -0.728 55.454 56.400 -0.363 0.000 1.256 259 E CB 0.181 29.612 29.700 -0.449 0.000 1.193 259 E HN 0.186 nan 8.360 nan 0.000 0.448 260 L N 0.938 121.992 121.223 -0.283 0.000 2.447 260 L HA -0.151 4.188 4.340 -0.001 0.000 0.225 260 L C 1.991 178.766 176.870 -0.159 0.000 1.148 260 L CA 1.262 55.973 54.840 -0.216 0.000 0.808 260 L CB -1.373 40.693 42.059 0.012 0.000 0.928 260 L HN 0.615 nan 8.230 nan 0.000 0.448 261 W N 0.294 121.605 121.300 0.019 0.000 2.421 261 W HA -0.152 4.507 4.660 -0.001 0.000 0.270 261 W C 1.844 178.363 176.519 -0.000 0.000 1.233 261 W CA 0.065 57.430 57.345 0.033 0.000 1.226 261 W CB -1.259 28.213 29.460 0.021 0.000 1.121 261 W HN 0.183 nan 8.180 nan 0.000 0.579 262 R N 0.369 120.437 120.500 -0.720 0.000 2.200 262 R HA -0.138 4.201 4.340 -0.001 0.000 0.234 262 R C 1.766 177.888 176.300 -0.296 0.000 1.127 262 R CA 0.943 56.680 56.100 -0.605 0.000 0.989 262 R CB -0.342 29.445 30.300 -0.855 0.000 0.869 262 R HN 0.107 nan 8.270 nan 0.000 0.459 263 L N 0.327 121.398 121.223 -0.253 0.000 2.599 263 L HA 0.066 4.406 4.340 -0.001 0.000 0.230 263 L C 0.682 177.584 176.870 0.053 0.000 1.141 263 L CA 0.946 55.658 54.840 -0.214 0.000 0.877 263 L CB -0.559 41.184 42.059 -0.527 0.000 1.009 263 L HN -0.003 nan 8.230 nan 0.000 0.447 264 R N -0.200 120.374 120.500 0.124 0.000 2.409 264 R HA 0.509 4.848 4.340 -0.001 0.000 0.313 264 R C 0.222 176.594 176.300 0.121 0.000 0.953 264 R CA -0.257 55.947 56.100 0.173 0.000 0.849 264 R CB 1.108 31.525 30.300 0.195 0.000 1.171 264 R HN 0.153 nan 8.270 nan 0.000 0.458 265 G N 1.090 109.946 108.800 0.093 0.000 2.553 265 G HA2 0.014 3.973 3.960 -0.001 0.000 0.278 265 G HA3 0.014 3.973 3.960 -0.001 0.000 0.278 265 G C 0.678 175.632 174.900 0.090 0.000 1.349 265 G CA -0.243 44.898 45.100 0.068 0.000 1.037 265 G HN 0.611 nan 8.290 nan 0.000 0.508 266 T N 0.568 115.172 114.554 0.082 0.000 2.759 266 T HA -0.151 4.198 4.350 -0.001 0.000 0.269 266 T C 1.632 176.388 174.700 0.093 0.000 1.042 266 T CA 1.948 64.100 62.100 0.087 0.000 1.140 266 T CB -0.270 68.650 68.868 0.086 0.000 0.864 266 T HN 0.688 nan 8.240 nan 0.000 0.455 267 D N 0.084 120.549 120.400 0.108 0.000 2.325 267 D HA 0.299 4.939 4.640 -0.001 0.000 0.225 267 D C 1.409 177.770 176.300 0.101 0.000 1.096 267 D CA 0.443 54.510 54.000 0.112 0.000 0.844 267 D CB -0.754 40.137 40.800 0.152 0.000 0.925 267 D HN 0.391 nan 8.370 nan 0.000 0.513 268 G N -0.103 108.756 108.800 0.099 0.000 2.168 268 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.263 268 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.263 268 G C 0.289 175.254 174.900 0.109 0.000 0.977 268 G CA 0.553 45.711 45.100 0.097 0.000 0.659 268 G HN 0.486 nan 8.290 nan 0.000 0.533 269 K N 0.001 120.473 120.400 0.120 0.000 2.245 269 K HA 0.765 5.084 4.320 -0.001 0.000 0.234 269 K C 0.713 177.392 176.600 0.131 0.000 1.021 269 K CA -0.379 55.987 56.287 0.131 0.000 0.898 269 K CB 1.430 34.021 32.500 0.151 0.000 1.163 269 K HN 0.487 nan 8.250 nan 0.000 0.459 270 A N 2.100 125.009 122.820 0.148 0.000 2.531 270 A HA 0.092 4.412 4.320 -0.001 0.000 0.236 270 A C -1.526 176.084 177.584 0.044 0.000 1.062 270 A CA -0.688 51.439 52.037 0.149 0.000 0.760 270 A CB -0.266 18.855 19.000 0.203 0.000 0.995 270 A HN 0.524 nan 8.150 nan 0.000 0.501 271 P HA 0.038 nan 4.420 nan 0.000 0.231 271 P C 0.908 178.113 177.300 -0.160 0.000 1.168 271 P CA 1.218 64.259 63.100 -0.098 0.000 0.779 271 P CB 0.189 31.825 31.700 -0.108 0.000 0.844 272 G N -0.198 108.537 108.800 -0.108 0.000 2.543 272 G HA2 0.254 4.214 3.960 -0.001 0.000 0.267 272 G HA3 0.254 4.214 3.960 -0.001 0.000 0.267 272 G C 0.896 175.744 174.900 -0.086 0.000 1.406 272 G CA -0.449 44.596 45.100 -0.092 0.000 1.048 272 G HN 0.017 nan 8.290 nan 0.000 0.548 273 M N -0.071 119.535 119.600 0.009 0.000 2.229 273 M HA -0.030 4.450 4.480 -0.001 0.000 0.264 273 M C 2.409 178.797 176.300 0.148 0.000 1.063 273 M CA 1.347 56.694 55.300 0.078 0.000 1.114 273 M CB -0.407 32.281 32.600 0.148 0.000 1.387 273 M HN 0.588 nan 8.290 nan 0.000 0.420 274 I N -2.327 118.320 120.570 0.129 0.000 2.800 274 I HA -0.057 4.113 4.170 -0.001 0.000 0.266 274 I C 1.781 178.003 176.117 0.174 0.000 1.249 274 I CA 1.389 62.785 61.300 0.160 0.000 1.458 274 I CB -1.166 36.920 38.000 0.144 0.000 1.093 274 I HN 0.269 nan 8.210 nan 0.000 0.466 275 G N -0.005 108.876 108.800 0.135 0.000 2.603 275 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.214 275 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.214 275 G C 0.967 176.075 174.900 0.347 0.000 1.140 275 G CA 0.076 45.273 45.100 0.162 0.000 0.800 275 G HN 0.468 nan 8.290 nan 0.000 0.533 276 W N -2.045 119.344 121.300 0.150 0.000 3.033 276 W HA 0.463 5.123 4.660 -0.001 0.000 0.250 276 W C 0.167 176.815 176.519 0.215 0.000 1.105 276 W CA -0.908 56.518 57.345 0.136 0.000 1.655 276 W CB 0.033 29.576 29.460 0.138 0.000 1.001 276 W HN 0.107 nan 8.180 nan 0.000 0.653 277 W N 3.905 125.381 121.300 0.294 0.000 1.809 277 W HA 0.318 4.978 4.660 -0.001 0.000 0.298 277 W C -1.666 174.935 176.519 0.138 0.000 0.905 277 W CA -2.874 54.582 57.345 0.185 0.000 1.872 277 W CB -0.150 29.419 29.460 0.181 0.000 2.092 277 W HN -0.262 nan 8.180 nan 0.000 0.403 278 P HA -0.261 nan 4.420 nan 0.000 0.217 278 P C 1.434 178.813 177.300 0.133 0.000 1.148 278 P CA 2.783 66.001 63.100 0.198 0.000 0.834 278 P CB 0.134 31.927 31.700 0.156 0.000 0.783 279 A N 0.709 123.635 122.820 0.177 0.000 1.883 279 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 279 A C 2.004 179.538 177.584 -0.083 0.000 1.186 279 A CA 1.768 53.858 52.037 0.088 0.000 0.624 279 A CB -0.819 18.287 19.000 0.177 0.000 0.822 279 A HN 0.064 nan 8.150 nan 0.000 0.444 280 K N -0.240 119.971 120.400 -0.315 0.000 2.446 280 K HA 0.441 4.760 4.320 -0.001 0.000 0.203 280 K C -0.125 176.326 176.600 -0.247 0.000 1.027 280 K CA 0.556 56.570 56.287 -0.455 0.000 1.166 280 K CB -0.232 31.621 32.500 -1.078 0.000 0.869 280 K HN 0.407 nan 8.250 nan 0.000 0.504 281 A N 0.965 123.730 122.820 -0.090 0.000 2.318 281 A HA 0.511 4.831 4.320 -0.001 0.000 0.317 281 A C -0.608 176.987 177.584 0.017 0.000 1.159 281 A CA -0.733 51.298 52.037 -0.010 0.000 0.799 281 A CB 1.270 20.312 19.000 0.071 0.000 1.194 281 A HN 0.020 nan 8.150 nan 0.000 0.479 282 V N 3.065 122.986 119.914 0.012 0.000 2.417 282 V HA 0.804 4.923 4.120 -0.001 0.000 0.291 282 V C 0.100 176.336 176.094 0.237 0.000 1.024 282 V CA 0.277 62.631 62.300 0.090 0.000 0.861 282 V CB 1.308 33.147 31.823 0.026 0.000 0.985 282 V HN 1.155 nan 8.190 nan 0.000 0.436 283 T N 4.295 118.983 114.554 0.224 0.000 2.934 283 T HA 0.858 5.207 4.350 -0.001 0.000 0.283 283 T C -0.579 174.288 174.700 0.277 0.000 1.005 283 T CA -0.436 61.778 62.100 0.189 0.000 1.041 283 T CB 1.435 70.349 68.868 0.075 0.000 1.042 283 T HN 1.506 nan 8.240 nan 0.000 0.505 284 F N -1.233 118.627 119.950 -0.150 0.000 2.693 284 F HA 0.672 5.198 4.527 -0.001 0.000 0.309 284 F C -0.228 175.333 175.800 -0.397 0.000 1.129 284 F CA -1.565 56.301 58.000 -0.223 0.000 0.948 284 F CB 0.515 39.376 39.000 -0.232 0.000 1.315 284 F HN 0.278 nan 8.300 nan 0.000 0.447 285 V N -0.220 119.375 119.914 -0.533 0.000 2.685 285 V HA 0.220 4.340 4.120 -0.001 0.000 0.244 285 V C -0.177 175.646 176.094 -0.452 0.000 1.054 285 V CA 1.397 63.209 62.300 -0.814 0.000 1.076 285 V CB -0.269 30.762 31.823 -1.321 0.000 0.725 285 V HN 0.834 nan 8.190 nan 0.000 0.467 286 D N -1.312 118.983 120.400 -0.176 0.000 2.694 286 D HA 0.334 4.973 4.640 -0.001 0.000 0.260 286 D C -1.418 174.541 176.300 -0.568 0.000 1.250 286 D CA -0.282 53.577 54.000 -0.233 0.000 0.763 286 D CB 2.282 42.882 40.800 -0.334 0.000 1.311 286 D HN 0.382 nan 8.370 nan 0.000 0.420 287 N N -1.757 116.479 118.700 -0.773 0.000 3.157 287 N HA 0.140 4.880 4.740 -0.001 0.000 0.291 287 N C 0.965 175.987 175.510 -0.814 0.000 1.515 287 N CA -0.468 52.023 53.050 -0.933 0.000 0.807 287 N CB 0.116 38.262 38.487 -0.569 0.000 1.672 287 N HN 0.395 nan 8.380 nan 0.000 0.592 288 H N -1.638 117.161 119.070 -0.452 0.000 2.489 288 H HA -0.018 4.538 4.556 -0.001 0.000 0.295 288 H C -0.427 174.803 175.328 -0.165 0.000 1.082 288 H CA 1.464 57.437 56.048 -0.125 0.000 1.295 288 H CB -0.152 29.623 29.762 0.022 0.000 1.380 288 H HN 0.520 nan 8.280 nan 0.000 0.548 289 D N 0.773 120.778 120.400 -0.658 0.000 2.320 289 D HA -0.080 4.560 4.640 -0.001 0.000 0.228 289 D C 2.465 178.673 176.300 -0.154 0.000 0.978 289 D CA 2.470 56.209 54.000 -0.436 0.000 0.905 289 D CB -0.513 40.144 40.800 -0.239 0.000 1.051 289 D HN 0.558 nan 8.370 nan 0.000 0.471 290 T N -1.168 113.334 114.554 -0.086 0.000 2.788 290 T HA 0.010 4.360 4.350 -0.001 0.000 0.268 290 T C 1.394 176.110 174.700 0.026 0.000 1.044 290 T CA 1.343 63.505 62.100 0.104 0.000 1.139 290 T CB -0.409 68.519 68.868 0.100 0.000 0.867 290 T HN 0.113 nan 8.240 nan 0.000 0.454 291 G N -0.269 108.438 108.800 -0.155 0.000 3.099 291 G HA2 0.501 4.461 3.960 -0.001 0.000 0.151 291 G HA3 0.501 4.461 3.960 -0.001 0.000 0.151 291 G C 0.169 174.972 174.900 -0.161 0.000 1.265 291 G CA 0.216 45.254 45.100 -0.103 0.000 0.981 291 G HN 0.640 nan 8.290 nan 0.000 0.601 292 S N -2.157 113.559 115.700 0.027 0.000 3.236 292 S HA -0.306 4.164 4.470 -0.001 0.000 0.629 292 S C 1.760 176.255 174.600 -0.175 0.000 2.873 292 S CA 2.907 61.195 58.200 0.146 0.000 3.603 292 S CB -1.641 61.722 63.200 0.271 0.000 0.287 292 S HN 1.882 nan 8.310 nan 0.000 1.458 293 T N -0.162 114.367 114.554 -0.042 0.000 3.148 293 T HA 0.251 4.601 4.350 -0.001 0.000 0.253 293 T C 1.492 176.059 174.700 -0.222 0.000 1.134 293 T CA 1.119 63.166 62.100 -0.090 0.000 1.051 293 T CB -0.120 68.872 68.868 0.206 0.000 0.959 293 T HN 0.553 nan 8.240 nan 0.000 0.525 294 Q N 0.403 119.995 119.800 -0.347 0.000 2.204 294 Q HA 0.077 4.416 4.340 -0.001 0.000 0.198 294 Q C -0.082 175.836 176.000 -0.137 0.000 0.946 294 Q CA 0.392 56.015 55.803 -0.300 0.000 0.859 294 Q CB -0.046 28.387 28.738 -0.508 0.000 0.946 294 Q HN 0.776 nan 8.270 nan 0.000 0.474 295 H N -1.565 117.518 119.070 0.021 0.000 2.756 295 H HA -0.184 4.371 4.556 -0.001 0.000 0.315 295 H C 0.682 176.062 175.328 0.087 0.000 1.210 295 H CA 0.485 56.579 56.048 0.076 0.000 1.150 295 H CB -1.431 28.381 29.762 0.084 0.000 1.463 295 H HN 0.283 nan 8.280 nan 0.000 0.427 296 M N -1.519 118.180 119.600 0.164 0.000 2.349 296 M HA -0.043 4.437 4.480 -0.001 0.000 0.266 296 M C 0.717 177.226 176.300 0.348 0.000 1.076 296 M CA 1.181 56.599 55.300 0.196 0.000 1.126 296 M CB 0.360 33.074 32.600 0.190 0.000 1.392 296 M HN 0.464 nan 8.290 nan 0.000 0.440 297 W N 1.417 122.812 121.300 0.158 0.000 0.885 297 W HA 0.294 4.954 4.660 -0.001 0.000 0.320 297 W C -3.015 173.559 176.519 0.092 0.000 0.884 297 W CA -2.390 55.043 57.345 0.146 0.000 1.281 297 W CB 0.356 29.959 29.460 0.238 0.000 1.324 297 W HN -0.176 nan 8.180 nan 0.000 0.495 298 P HA 0.125 nan 4.420 nan 0.000 0.274 298 P C -0.262 177.083 177.300 0.075 0.000 1.231 298 P CA 0.040 63.252 63.100 0.186 0.000 0.790 298 P CB 1.042 32.914 31.700 0.287 0.000 0.951 299 F N 3.463 123.373 119.950 -0.068 0.000 2.443 299 F HA 0.259 4.786 4.527 -0.001 0.000 0.353 299 F C -1.651 174.141 175.800 -0.013 0.000 1.101 299 F CA -1.940 55.977 58.000 -0.138 0.000 1.226 299 F CB -0.014 38.869 39.000 -0.195 0.000 1.140 299 F HN 0.219 nan 8.300 nan 0.000 0.557 300 P HA -0.050 nan 4.420 nan 0.000 0.256 300 P C 0.155 177.584 177.300 0.216 0.000 1.173 300 P CA 0.533 63.624 63.100 -0.016 0.000 0.768 300 P CB 0.424 32.021 31.700 -0.172 0.000 0.758 301 S N 2.833 118.684 115.700 0.252 0.000 2.370 301 S HA -0.216 4.253 4.470 -0.001 0.000 0.226 301 S C 1.329 176.101 174.600 0.287 0.000 1.033 301 S CA 1.643 60.057 58.200 0.357 0.000 1.011 301 S CB -0.734 62.597 63.200 0.218 0.000 0.852 301 S HN 0.602 nan 8.310 nan 0.000 0.457 302 D N 1.063 121.562 120.400 0.165 0.000 2.378 302 D HA -0.082 4.558 4.640 -0.001 0.000 0.227 302 D C 1.197 177.591 176.300 0.157 0.000 1.012 302 D CA 0.372 54.452 54.000 0.133 0.000 0.905 302 D CB -0.211 40.636 40.800 0.078 0.000 0.895 302 D HN 0.425 nan 8.370 nan 0.000 0.532 303 R N 0.146 120.771 120.500 0.207 0.000 2.549 303 R HA 0.116 4.455 4.340 -0.001 0.000 0.344 303 R C 1.995 178.475 176.300 0.299 0.000 0.979 303 R CA 0.141 56.377 56.100 0.228 0.000 1.140 303 R CB 0.931 31.333 30.300 0.171 0.000 1.377 303 R HN 0.095 nan 8.270 nan 0.000 0.541 304 V N -1.726 118.317 119.914 0.215 0.000 2.469 304 V HA -0.216 3.903 4.120 -0.001 0.000 0.251 304 V C 1.991 177.950 176.094 -0.225 0.000 1.064 304 V CA 1.403 63.581 62.300 -0.203 0.000 1.066 304 V CB -0.373 31.201 31.823 -0.415 0.000 0.667 304 V HN 0.167 nan 8.190 nan 0.000 0.461 305 M N 0.169 119.747 119.600 -0.037 0.000 2.296 305 M HA -0.101 4.379 4.480 -0.001 0.000 0.265 305 M C 2.272 178.418 176.300 -0.257 0.000 1.064 305 M CA 1.508 56.731 55.300 -0.128 0.000 1.109 305 M CB -1.282 31.242 32.600 -0.126 0.000 1.396 305 M HN 0.547 nan 8.290 nan 0.000 0.430 306 Q N -0.852 118.895 119.800 -0.087 0.000 2.224 306 Q HA -0.065 4.274 4.340 -0.001 0.000 0.203 306 Q C 2.104 178.044 176.000 -0.099 0.000 0.970 306 Q CA 1.277 57.059 55.803 -0.036 0.000 0.865 306 Q CB -0.288 28.509 28.738 0.099 0.000 0.922 306 Q HN 0.650 nan 8.270 nan 0.000 0.445 307 G N -0.189 108.448 108.800 -0.272 0.000 2.404 307 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.215 307 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.215 307 G C 0.861 175.442 174.900 -0.532 0.000 1.174 307 G CA 0.504 45.239 45.100 -0.607 0.000 0.780 307 G HN 0.276 nan 8.290 nan 0.000 0.537 308 Y N 1.303 121.371 120.300 -0.386 0.000 2.314 308 Y HA 0.150 4.700 4.550 -0.001 0.000 0.293 308 Y C 3.074 178.858 175.900 -0.194 0.000 1.129 308 Y CA 0.466 58.409 58.100 -0.262 0.000 1.201 308 Y CB -0.348 37.956 38.460 -0.260 0.000 0.999 308 Y HN 0.262 nan 8.280 nan 0.000 0.541 309 A N -0.697 122.042 122.820 -0.135 0.000 1.902 309 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 309 A C 2.050 179.678 177.584 0.073 0.000 1.181 309 A CA 1.786 53.771 52.037 -0.087 0.000 0.623 309 A CB -1.227 17.673 19.000 -0.167 0.000 0.818 309 A HN 0.560 nan 8.150 nan 0.000 0.443 310 Y N 1.135 121.372 120.300 -0.105 0.000 2.109 310 Y HA -0.158 4.392 4.550 -0.000 0.000 0.285 310 Y C 2.199 177.995 175.900 -0.175 0.000 1.131 310 Y CA 2.045 60.021 58.100 -0.207 0.000 1.121 310 Y CB -0.348 37.892 38.460 -0.367 0.000 0.987 310 Y HN 0.391 nan 8.280 nan 0.000 0.495 311 I N -2.217 118.396 120.570 0.072 0.000 2.315 311 I HA -0.171 3.999 4.170 -0.001 0.000 0.248 311 I C 1.682 177.843 176.117 0.073 0.000 1.117 311 I CA 1.237 62.572 61.300 0.058 0.000 1.404 311 I CB -0.644 37.355 38.000 -0.002 0.000 1.071 311 I HN 0.164 nan 8.210 nan 0.000 0.419 312 L N 1.800 123.083 121.223 0.100 0.000 2.362 312 L HA -0.052 4.288 4.340 -0.001 0.000 0.219 312 L C 2.575 179.511 176.870 0.110 0.000 1.134 312 L CA 2.175 57.083 54.840 0.113 0.000 0.807 312 L CB -1.363 40.766 42.059 0.116 0.000 0.927 312 L HN 0.618 nan 8.230 nan 0.000 0.447 313 T N -5.785 108.849 114.554 0.134 0.000 3.014 313 T HA 0.093 4.443 4.350 -0.001 0.000 0.250 313 T C 0.800 175.546 174.700 0.077 0.000 1.060 313 T CA -0.162 62.018 62.100 0.133 0.000 1.040 313 T CB -0.119 68.857 68.868 0.179 0.000 0.971 313 T HN 0.130 nan 8.240 nan 0.000 0.497 314 H N 2.668 121.663 119.070 -0.124 0.000 2.495 314 H HA 0.495 5.050 4.556 -0.000 0.000 0.350 314 H C -2.110 173.161 175.328 -0.094 0.000 1.202 314 H CA -1.791 54.152 56.048 -0.175 0.000 1.322 314 H CB 0.592 30.108 29.762 -0.410 0.000 1.544 314 H HN 0.115 nan 8.280 nan 0.000 0.565 315 P HA 0.159 nan 4.420 nan 0.000 0.273 315 P C 0.147 177.481 177.300 0.057 0.000 1.258 315 P CA 0.281 63.379 63.100 -0.005 0.000 0.802 315 P CB 0.305 31.991 31.700 -0.024 0.000 1.040 316 G N -1.329 107.508 108.800 0.061 0.000 2.746 316 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.685 316 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.685 316 G C -0.949 174.000 174.900 0.082 0.000 1.350 316 G CA -0.570 44.578 45.100 0.081 0.000 0.837 316 G HN 0.648 nan 8.290 nan 0.000 0.564 317 T N 4.112 118.722 114.554 0.094 0.000 2.756 317 T HA 0.648 4.997 4.350 -0.001 0.000 0.290 317 T C -2.036 172.738 174.700 0.123 0.000 0.985 317 T CA -0.571 61.592 62.100 0.105 0.000 0.955 317 T CB 2.099 71.038 68.868 0.119 0.000 0.930 317 T HN 0.621 nan 8.240 nan 0.000 0.451 318 P HA 0.314 nan 4.420 nan 0.000 0.277 318 P C -0.701 176.709 177.300 0.183 0.000 1.240 318 P CA -0.520 62.670 63.100 0.149 0.000 0.798 318 P CB 0.867 32.649 31.700 0.136 0.000 0.979 319 C N 5.003 124.447 119.300 0.240 0.000 2.344 319 C HA 0.540 4.999 4.460 -0.001 0.000 0.326 319 C C 0.096 175.266 174.990 0.299 0.000 1.201 319 C CA -0.721 58.465 59.018 0.280 0.000 1.410 319 C CB -1.404 26.555 27.740 0.365 0.000 2.070 319 C HN 0.457 nan 8.230 nan 0.000 0.445 320 I N 5.701 126.425 120.570 0.258 0.000 2.472 320 I HA 0.299 4.469 4.170 -0.001 0.000 0.290 320 I C -0.022 176.169 176.117 0.125 0.000 1.016 320 I CA -0.148 61.308 61.300 0.260 0.000 1.348 320 I CB 0.806 38.846 38.000 0.067 0.000 1.417 320 I HN 0.566 nan 8.210 nan 0.000 0.521 321 F N 6.286 126.225 119.950 -0.019 0.000 2.404 321 F HA 0.199 4.726 4.527 -0.001 0.000 0.339 321 F C 0.699 176.277 175.800 -0.369 0.000 1.105 321 F CA -0.754 57.084 58.000 -0.269 0.000 1.087 321 F CB 0.642 39.488 39.000 -0.256 0.000 1.143 321 F HN 0.448 nan 8.300 nan 0.000 0.491 322 Y N 3.432 123.062 120.300 -1.117 0.000 1.967 322 Y HA -0.393 4.157 4.550 -0.001 0.000 0.260 322 Y C 1.939 177.597 175.900 -0.403 0.000 1.181 322 Y CA 2.710 60.387 58.100 -0.706 0.000 1.097 322 Y CB -0.413 37.752 38.460 -0.492 0.000 0.934 322 Y HN 0.708 nan 8.280 nan 0.000 0.492 323 D N -1.206 118.728 120.400 -0.778 0.000 2.149 323 D HA -0.229 4.411 4.640 -0.001 0.000 0.194 323 D C 1.912 177.964 176.300 -0.414 0.000 1.001 323 D CA 2.290 56.046 54.000 -0.407 0.000 0.849 323 D CB -0.575 39.972 40.800 -0.421 0.000 0.939 323 D HN 0.664 nan 8.370 nan 0.000 0.449 324 H N -1.621 117.150 119.070 -0.497 0.000 2.326 324 H HA -0.051 4.505 4.556 -0.001 0.000 0.301 324 H C 1.777 176.983 175.328 -0.203 0.000 1.081 324 H CA 0.800 56.560 56.048 -0.480 0.000 1.334 324 H CB -0.075 29.521 29.762 -0.278 0.000 1.385 324 H HN 0.078 nan 8.280 nan 0.000 0.504 325 F N 0.302 120.092 119.950 -0.267 0.000 2.084 325 F HA -0.150 4.377 4.527 -0.001 0.000 0.296 325 F C 1.560 177.089 175.800 -0.452 0.000 1.111 325 F CA 1.295 59.052 58.000 -0.404 0.000 1.224 325 F CB -0.217 38.519 39.000 -0.440 0.000 0.991 325 F HN -0.008 nan 8.300 nan 0.000 0.471 326 F N -0.176 119.672 119.950 -0.170 0.000 2.530 326 F HA 0.065 4.592 4.527 -0.001 0.000 0.292 326 F C 1.756 177.538 175.800 -0.029 0.000 1.109 326 F CA 0.652 58.514 58.000 -0.231 0.000 1.450 326 F CB -0.323 38.437 39.000 -0.400 0.000 1.114 326 F HN -0.057 nan 8.300 nan 0.000 0.560 327 D N -2.834 117.722 120.400 0.259 0.000 2.479 327 D HA -0.006 4.634 4.640 -0.001 0.000 0.216 327 D C 1.381 177.981 176.300 0.499 0.000 1.110 327 D CA 0.312 54.550 54.000 0.398 0.000 0.841 327 D CB -0.144 40.948 40.800 0.486 0.000 1.040 327 D HN 0.156 nan 8.370 nan 0.000 0.505 328 W N 0.904 122.265 121.300 0.102 0.000 3.114 328 W HA 0.359 5.018 4.660 -0.001 0.000 0.279 328 W C 1.529 178.079 176.519 0.052 0.000 1.277 328 W CA 0.341 57.752 57.345 0.110 0.000 1.630 328 W CB 0.155 29.721 29.460 0.176 0.000 1.087 328 W HN 0.082 nan 8.180 nan 0.000 0.637 329 G N 0.065 108.996 108.800 0.218 0.000 2.141 329 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.242 329 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.242 329 G C 0.610 175.536 174.900 0.042 0.000 0.982 329 G CA 0.254 45.406 45.100 0.085 0.000 0.662 329 G HN 0.110 nan 8.290 nan 0.000 0.527 330 L N 0.752 122.009 121.223 0.057 0.000 2.599 330 L HA 0.314 4.653 4.340 -0.001 0.000 0.230 330 L C 2.355 179.144 176.870 -0.135 0.000 1.141 330 L CA 1.557 56.395 54.840 -0.003 0.000 0.877 330 L CB -0.374 41.705 42.059 0.034 0.000 1.009 330 L HN 0.461 nan 8.230 nan 0.000 0.447 331 K N 0.337 120.566 120.400 -0.284 0.000 2.077 331 K HA -0.282 4.037 4.320 -0.001 0.000 0.213 331 K C 1.713 178.134 176.600 -0.300 0.000 1.051 331 K CA 2.085 58.031 56.287 -0.569 0.000 0.929 331 K CB 0.284 32.357 32.500 -0.711 0.000 0.715 331 K HN 0.219 nan 8.250 nan 0.000 0.451 332 E N 0.354 120.446 120.200 -0.180 0.000 2.072 332 E HA -0.117 4.233 4.350 -0.001 0.000 0.190 332 E C 1.852 178.423 176.600 -0.047 0.000 0.982 332 E CA 1.264 57.607 56.400 -0.095 0.000 0.803 332 E CB 0.045 29.703 29.700 -0.070 0.000 0.755 332 E HN 0.389 nan 8.360 nan 0.000 0.453 333 E N 0.133 120.313 120.200 -0.033 0.000 2.106 333 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 333 E C 2.087 178.686 176.600 -0.001 0.000 0.984 333 E CA 0.672 57.082 56.400 0.017 0.000 0.806 333 E CB -0.106 29.632 29.700 0.063 0.000 0.750 333 E HN 0.263 nan 8.360 nan 0.000 0.458 334 I N 1.562 122.099 120.570 -0.055 0.000 2.179 334 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 334 I C 2.172 178.295 176.117 0.010 0.000 1.088 334 I CA 1.077 62.331 61.300 -0.076 0.000 1.357 334 I CB -0.268 37.670 38.000 -0.102 0.000 1.051 334 I HN 0.073 nan 8.210 nan 0.000 0.409 335 D N 0.618 121.052 120.400 0.058 0.000 2.106 335 D HA -0.240 4.399 4.640 -0.001 0.000 0.191 335 D C 2.271 178.590 176.300 0.031 0.000 0.997 335 D CA 1.502 55.538 54.000 0.061 0.000 0.834 335 D CB -0.158 40.665 40.800 0.039 0.000 0.956 335 D HN 0.241 nan 8.370 nan 0.000 0.448 336 R N 0.044 120.560 120.500 0.026 0.000 2.096 336 R HA -0.162 4.177 4.340 -0.001 0.000 0.240 336 R C 2.353 178.687 176.300 0.058 0.000 1.139 336 R CA 0.880 57.001 56.100 0.035 0.000 0.952 336 R CB -0.145 30.174 30.300 0.032 0.000 0.854 336 R HN 0.107 nan 8.270 nan 0.000 0.436 337 L N 0.065 121.327 121.223 0.064 0.000 2.046 337 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 337 L C 2.344 179.256 176.870 0.069 0.000 1.077 337 L CA 1.373 56.261 54.840 0.080 0.000 0.747 337 L CB -0.969 41.127 42.059 0.062 0.000 0.896 337 L HN 0.089 nan 8.230 nan 0.000 0.432 338 V N -1.020 118.919 119.914 0.042 0.000 2.407 338 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 338 V C 2.537 178.655 176.094 0.040 0.000 1.055 338 V CA 1.584 63.904 62.300 0.034 0.000 1.049 338 V CB -0.613 31.209 31.823 -0.001 0.000 0.662 338 V HN 0.397 nan 8.190 nan 0.000 0.455 339 S N 0.170 115.891 115.700 0.036 0.000 2.351 339 S HA -0.195 4.275 4.470 -0.001 0.000 0.220 339 S C 2.092 176.723 174.600 0.052 0.000 1.035 339 S CA 1.651 59.868 58.200 0.029 0.000 1.031 339 S CB -0.425 62.786 63.200 0.019 0.000 0.928 339 S HN 0.378 nan 8.310 nan 0.000 0.433 340 V N 2.610 122.582 119.914 0.097 0.000 2.277 340 V HA -0.317 3.803 4.120 -0.001 0.000 0.253 340 V C 2.543 178.779 176.094 0.236 0.000 1.067 340 V CA 2.402 64.817 62.300 0.193 0.000 1.047 340 V CB -0.826 31.116 31.823 0.198 0.000 0.649 340 V HN 0.443 nan 8.190 nan 0.000 0.447 341 R N 0.457 121.049 120.500 0.154 0.000 2.080 341 R HA -0.211 4.129 4.340 -0.001 0.000 0.236 341 R C 2.461 178.832 176.300 0.118 0.000 1.137 341 R CA 2.516 58.699 56.100 0.138 0.000 0.943 341 R CB -0.666 29.695 30.300 0.102 0.000 0.846 341 R HN 0.724 nan 8.270 nan 0.000 0.431 342 T N -1.066 113.531 114.554 0.071 0.000 2.812 342 T HA -0.117 4.232 4.350 -0.001 0.000 0.264 342 T C 2.031 176.736 174.700 0.009 0.000 1.042 342 T CA 1.078 63.204 62.100 0.043 0.000 1.140 342 T CB -0.456 68.423 68.868 0.019 0.000 0.870 342 T HN 0.331 nan 8.240 nan 0.000 0.445 343 R N 0.886 121.358 120.500 -0.045 0.000 2.096 343 R HA -0.182 4.158 4.340 -0.001 0.000 0.240 343 R C 1.944 178.099 176.300 -0.241 0.000 1.139 343 R CA 1.776 57.767 56.100 -0.182 0.000 0.952 343 R CB -0.436 29.686 30.300 -0.297 0.000 0.854 343 R HN 0.545 nan 8.270 nan 0.000 0.436 344 H N -1.085 118.010 119.070 0.042 0.000 2.536 344 H HA 0.127 4.682 4.556 -0.001 0.000 0.276 344 H C 0.808 176.172 175.328 0.061 0.000 1.019 344 H CA 0.737 56.812 56.048 0.045 0.000 1.159 344 H CB 0.537 30.331 29.762 0.054 0.000 1.373 344 H HN 0.622 nan 8.280 nan 0.000 0.584 345 G N 1.675 110.554 108.800 0.132 0.000 2.225 345 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.267 345 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.267 345 G C 0.359 175.387 174.900 0.214 0.000 1.024 345 G CA -0.009 45.169 45.100 0.129 0.000 0.784 345 G HN 0.265 nan 8.290 nan 0.000 0.507 346 I N 0.898 121.586 120.570 0.196 0.000 2.692 346 I HA 0.352 4.521 4.170 -0.001 0.000 0.284 346 I C 0.949 177.182 176.117 0.194 0.000 1.159 346 I CA 0.570 61.967 61.300 0.161 0.000 1.423 346 I CB 0.001 38.065 38.000 0.106 0.000 1.380 346 I HN 0.638 nan 8.210 nan 0.000 0.580 347 H N 3.094 122.200 119.070 0.061 0.000 2.990 347 H HA 0.274 4.829 4.556 -0.001 0.000 0.336 347 H C 0.594 175.963 175.328 0.068 0.000 1.306 347 H CA -0.841 55.245 56.048 0.063 0.000 1.118 347 H CB 0.281 30.078 29.762 0.059 0.000 1.856 347 H HN 0.419 nan 8.280 nan 0.000 0.538 348 N N 0.517 119.274 118.700 0.095 0.000 2.182 348 N HA -0.262 4.477 4.740 -0.001 0.000 0.192 348 N C 0.352 175.840 175.510 -0.036 0.000 1.007 348 N CA 2.061 55.139 53.050 0.048 0.000 0.873 348 N CB -0.364 38.194 38.487 0.118 0.000 0.998 348 N HN 0.836 nan 8.380 nan 0.000 0.436 349 E N -0.110 120.010 120.200 -0.134 0.000 2.437 349 E HA 0.185 4.535 4.350 -0.001 0.000 0.195 349 E C -0.394 175.998 176.600 -0.346 0.000 1.029 349 E CA -0.313 56.020 56.400 -0.112 0.000 0.948 349 E CB 0.340 30.142 29.700 0.170 0.000 1.082 349 E HN 0.246 nan 8.360 nan 0.000 0.456 350 S N 1.357 116.687 115.700 -0.617 0.000 2.573 350 S HA 0.051 4.521 4.470 -0.001 0.000 0.277 350 S C 0.402 174.923 174.600 -0.132 0.000 1.346 350 S CA 0.196 58.183 58.200 -0.355 0.000 1.034 350 S CB 0.770 63.804 63.200 -0.277 0.000 0.879 350 S HN 0.146 nan 8.310 nan 0.000 0.528 351 K N 1.016 121.378 120.400 -0.063 0.000 2.249 351 K HA 0.356 4.676 4.320 -0.001 0.000 0.280 351 K C -0.705 175.859 176.600 -0.060 0.000 1.033 351 K CA -0.414 55.855 56.287 -0.029 0.000 0.946 351 K CB 0.605 33.105 32.500 -0.001 0.000 1.005 351 K HN 0.304 nan 8.250 nan 0.000 0.469 352 L N 2.518 123.712 121.223 -0.048 0.000 2.365 352 L HA 0.308 4.647 4.340 -0.001 0.000 0.273 352 L C -1.222 175.622 176.870 -0.043 0.000 1.000 352 L CA -0.110 54.678 54.840 -0.088 0.000 0.819 352 L CB 1.851 43.858 42.059 -0.086 0.000 1.284 352 L HN 0.586 nan 8.230 nan 0.000 0.418 353 Q N 4.718 124.477 119.800 -0.069 0.000 2.310 353 Q HA 0.481 4.821 4.340 -0.001 0.000 0.270 353 Q C -1.504 174.454 176.000 -0.070 0.000 1.025 353 Q CA -0.611 55.166 55.803 -0.044 0.000 0.772 353 Q CB 1.763 30.472 28.738 -0.048 0.000 1.253 353 Q HN 0.767 nan 8.270 nan 0.000 0.450 354 I N 5.797 126.351 120.570 -0.026 0.000 2.322 354 I HA 0.072 4.242 4.170 -0.001 0.000 0.292 354 I C 1.153 177.222 176.117 -0.080 0.000 1.060 354 I CA 0.011 61.279 61.300 -0.053 0.000 1.309 354 I CB 0.783 38.842 38.000 0.098 0.000 1.415 354 I HN 0.735 nan 8.210 nan 0.000 0.492 355 I N 4.013 124.489 120.570 -0.156 0.000 2.193 355 I HA -0.070 4.099 4.170 -0.001 0.000 0.240 355 I C 0.861 176.923 176.117 -0.090 0.000 1.084 355 I CA 1.173 62.394 61.300 -0.132 0.000 1.365 355 I CB 0.124 38.011 38.000 -0.188 0.000 1.064 355 I HN 0.583 nan 8.210 nan 0.000 0.410 356 E N -0.092 120.048 120.200 -0.100 0.000 2.390 356 E HA 0.667 5.016 4.350 -0.001 0.000 0.277 356 E C -1.602 175.028 176.600 0.050 0.000 0.939 356 E CA -0.722 55.667 56.400 -0.018 0.000 0.769 356 E CB 2.047 31.731 29.700 -0.027 0.000 1.251 356 E HN 0.121 nan 8.360 nan 0.000 0.450 357 A N 3.676 126.587 122.820 0.151 0.000 2.768 357 A HA 0.459 4.778 4.320 -0.001 0.000 0.298 357 A C -1.543 176.197 177.584 0.261 0.000 1.159 357 A CA -0.736 51.467 52.037 0.277 0.000 0.783 357 A CB 0.663 19.869 19.000 0.342 0.000 1.333 357 A HN 0.483 nan 8.150 nan 0.000 0.412 358 D N 1.555 122.099 120.400 0.240 0.000 2.374 358 D HA 0.670 5.310 4.640 -0.001 0.000 0.239 358 D C 1.424 177.911 176.300 0.311 0.000 0.991 358 D CA 0.233 54.375 54.000 0.237 0.000 0.960 358 D CB 2.277 43.164 40.800 0.145 0.000 1.284 358 D HN 0.438 nan 8.370 nan 0.000 0.512 359 A N 1.786 124.850 122.820 0.407 0.000 1.954 359 A HA -0.226 4.094 4.320 -0.001 0.000 0.222 359 A C 1.213 178.917 177.584 0.200 0.000 1.199 359 A CA 2.528 54.808 52.037 0.405 0.000 0.657 359 A CB -0.403 18.784 19.000 0.312 0.000 0.823 359 A HN 0.682 nan 8.150 nan 0.000 0.463 360 D N -2.394 118.104 120.400 0.164 0.000 2.440 360 D HA 0.375 5.014 4.640 -0.001 0.000 0.216 360 D C -0.087 176.295 176.300 0.136 0.000 1.150 360 D CA -0.137 53.941 54.000 0.129 0.000 0.832 360 D CB 0.150 41.017 40.800 0.111 0.000 0.992 360 D HN 0.350 nan 8.370 nan 0.000 0.502 361 L N 0.380 121.697 121.223 0.157 0.000 2.611 361 L HA 0.483 4.823 4.340 -0.001 0.000 0.260 361 L C -2.513 174.490 176.870 0.222 0.000 0.924 361 L CA -0.865 54.073 54.840 0.165 0.000 0.901 361 L CB 2.153 44.281 42.059 0.115 0.000 1.369 361 L HN -0.032 nan 8.230 nan 0.000 0.415 362 Y N 5.382 125.743 120.300 0.102 0.000 2.406 362 Y HA 0.814 5.364 4.550 -0.001 0.000 0.340 362 Y C -2.124 173.849 175.900 0.121 0.000 0.975 362 Y CA -1.030 57.136 58.100 0.110 0.000 1.056 362 Y CB 1.927 40.461 38.460 0.123 0.000 1.210 362 Y HN 0.739 nan 8.280 nan 0.000 0.448 363 L N 5.754 126.702 121.223 -0.459 0.000 2.476 363 L HA 0.942 5.282 4.340 -0.001 0.000 0.269 363 L C -1.585 174.948 176.870 -0.561 0.000 0.965 363 L CA -0.280 54.349 54.840 -0.353 0.000 0.845 363 L CB 1.616 43.549 42.059 -0.209 0.000 1.259 363 L HN 0.810 nan 8.230 nan 0.000 0.403 364 A N 3.751 126.294 122.820 -0.462 0.000 2.498 364 A HA 0.797 5.117 4.320 -0.001 0.000 0.298 364 A C -1.367 176.079 177.584 -0.230 0.000 1.075 364 A CA -0.578 51.235 52.037 -0.372 0.000 0.714 364 A CB 1.696 20.496 19.000 -0.333 0.000 1.299 364 A HN 0.665 nan 8.150 nan 0.000 0.407 365 E N 1.109 121.187 120.200 -0.203 0.000 2.191 365 E HA 0.578 4.927 4.350 -0.001 0.000 0.263 365 E C -1.722 174.795 176.600 -0.138 0.000 0.881 365 E CA -0.508 55.797 56.400 -0.158 0.000 0.757 365 E CB 0.980 30.583 29.700 -0.162 0.000 1.147 365 E HN 0.464 nan 8.360 nan 0.000 0.414 366 I N 4.443 124.944 120.570 -0.116 0.000 2.354 366 I HA 0.194 4.363 4.170 -0.001 0.000 0.292 366 I C 0.083 176.176 176.117 -0.041 0.000 0.989 366 I CA -0.145 61.081 61.300 -0.123 0.000 1.188 366 I CB 1.617 39.517 38.000 -0.168 0.000 1.342 366 I HN 0.667 nan 8.210 nan 0.000 0.457 367 D N 4.873 125.255 120.400 -0.030 0.000 3.039 367 D HA -0.222 4.417 4.640 -0.001 0.000 0.222 367 D C 1.388 177.710 176.300 0.037 0.000 1.179 367 D CA 1.840 55.848 54.000 0.013 0.000 0.880 367 D CB -0.918 39.903 40.800 0.034 0.000 1.115 367 D HN 1.130 nan 8.370 nan 0.000 0.416 368 G N -0.765 108.064 108.800 0.048 0.000 2.184 368 G HA2 -0.429 3.530 3.960 -0.001 0.000 0.264 368 G HA3 -0.429 3.530 3.960 -0.001 0.000 0.264 368 G C 1.039 176.032 174.900 0.155 0.000 0.975 368 G CA 0.996 46.156 45.100 0.101 0.000 0.642 368 G HN 0.528 nan 8.290 nan 0.000 0.536 369 K N -0.977 119.476 120.400 0.088 0.000 2.391 369 K HA 0.521 4.840 4.320 -0.001 0.000 0.197 369 K C 0.272 176.893 176.600 0.036 0.000 1.087 369 K CA 0.433 56.702 56.287 -0.031 0.000 1.012 369 K CB 1.658 34.081 32.500 -0.129 0.000 0.925 369 K HN 0.264 nan 8.250 nan 0.000 0.547 370 V N 2.072 122.068 119.914 0.136 0.000 2.841 370 V HA 0.445 4.564 4.120 -0.001 0.000 0.310 370 V C -1.050 175.127 176.094 0.138 0.000 1.090 370 V CA -0.846 61.535 62.300 0.134 0.000 0.930 370 V CB 2.500 34.318 31.823 -0.009 0.000 1.014 370 V HN 0.068 nan 8.190 nan 0.000 0.425 371 I N 3.491 124.164 120.570 0.172 0.000 2.545 371 I HA 0.622 4.791 4.170 -0.001 0.000 0.292 371 I C -1.012 175.268 176.117 0.272 0.000 1.040 371 I CA -0.969 60.361 61.300 0.049 0.000 1.068 371 I CB 2.257 40.109 38.000 -0.247 0.000 1.251 371 I HN 0.377 nan 8.210 nan 0.000 0.424 372 V N 6.809 126.844 119.914 0.201 0.000 2.604 372 V HA 0.543 4.662 4.120 -0.001 0.000 0.305 372 V C -0.941 175.328 176.094 0.292 0.000 1.043 372 V CA -0.383 62.102 62.300 0.309 0.000 0.888 372 V CB 1.945 33.950 31.823 0.304 0.000 0.995 372 V HN 0.714 nan 8.190 nan 0.000 0.429 373 K N 6.929 127.569 120.400 0.400 0.000 2.345 373 K HA 0.589 4.908 4.320 -0.001 0.000 0.255 373 K C -1.960 174.853 176.600 0.355 0.000 0.934 373 K CA -0.553 55.942 56.287 0.347 0.000 0.801 373 K CB 1.766 34.535 32.500 0.449 0.000 1.137 373 K HN 0.761 nan 8.250 nan 0.000 0.424 374 L N 2.147 123.580 121.223 0.350 0.000 2.354 374 L HA 0.710 5.049 4.340 -0.001 0.000 0.269 374 L C 0.228 177.247 176.870 0.248 0.000 1.005 374 L CA -0.645 54.386 54.840 0.319 0.000 0.819 374 L CB 2.028 44.283 42.059 0.326 0.000 1.311 374 L HN 0.999 nan 8.230 nan 0.000 0.423 375 G N 2.031 110.951 108.800 0.201 0.000 2.515 375 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.686 375 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.686 375 G C -2.749 172.242 174.900 0.153 0.000 1.274 375 G CA -0.492 44.703 45.100 0.159 0.000 0.874 375 G HN 0.446 nan 8.290 nan 0.000 0.631 376 P HA 0.084 nan 4.420 nan 0.000 0.240 376 P C 0.763 178.156 177.300 0.154 0.000 1.190 376 P CA 0.019 63.198 63.100 0.133 0.000 0.781 376 P CB 0.229 31.991 31.700 0.104 0.000 0.931 377 R N 0.344 120.932 120.500 0.146 0.000 2.494 377 R HA -0.142 4.198 4.340 -0.001 0.000 0.291 377 R C 0.828 177.236 176.300 0.180 0.000 0.953 377 R CA 0.354 56.544 56.100 0.150 0.000 1.098 377 R CB -0.752 29.617 30.300 0.116 0.000 0.911 377 R HN 0.066 nan 8.270 nan 0.000 0.407 378 Y N 3.062 123.396 120.300 0.056 0.000 2.266 378 Y HA 0.081 4.630 4.550 -0.000 0.000 0.294 378 Y C 0.164 176.092 175.900 0.047 0.000 1.127 378 Y CA 1.198 59.329 58.100 0.051 0.000 1.140 378 Y CB 0.233 38.716 38.460 0.038 0.000 1.071 378 Y HN 0.754 nan 8.280 nan 0.000 0.525 379 D N 1.312 121.728 120.400 0.026 0.000 2.398 379 D HA 0.019 4.659 4.640 -0.001 0.000 0.250 379 D C 0.656 176.916 176.300 -0.066 0.000 1.287 379 D CA 0.219 54.186 54.000 -0.056 0.000 0.992 379 D CB 1.388 42.217 40.800 0.048 0.000 1.071 379 D HN 0.279 nan 8.370 nan 0.000 0.514 380 V N 2.466 122.304 119.914 -0.127 0.000 3.251 380 V HA 0.137 4.256 4.120 -0.001 0.000 0.239 380 V C 2.111 178.111 176.094 -0.157 0.000 1.332 380 V CA 1.146 63.382 62.300 -0.107 0.000 1.224 380 V CB 0.322 32.114 31.823 -0.053 0.000 1.004 380 V HN 0.539 nan 8.190 nan 0.000 0.464 381 G N 1.737 110.447 108.800 -0.151 0.000 2.545 381 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.222 381 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.222 381 G C 1.077 175.875 174.900 -0.171 0.000 1.126 381 G CA 1.688 46.691 45.100 -0.161 0.000 0.754 381 G HN 0.842 nan 8.290 nan 0.000 0.583 382 N N 0.323 118.945 118.700 -0.130 0.000 2.258 382 N HA -0.046 4.694 4.740 -0.001 0.000 0.187 382 N C 1.698 177.122 175.510 -0.142 0.000 1.012 382 N CA 1.462 54.446 53.050 -0.111 0.000 0.870 382 N CB -0.332 38.108 38.487 -0.079 0.000 0.977 382 N HN 0.407 nan 8.380 nan 0.000 0.434 383 L N -0.486 120.624 121.223 -0.188 0.000 2.554 383 L HA 0.316 4.656 4.340 -0.001 0.000 0.225 383 L C 0.207 176.880 176.870 -0.330 0.000 1.104 383 L CA -0.293 54.415 54.840 -0.219 0.000 0.866 383 L CB -0.267 41.670 42.059 -0.203 0.000 1.047 383 L HN 0.288 nan 8.230 nan 0.000 0.468 384 I N -2.644 117.664 120.570 -0.436 0.000 2.331 384 I HA 0.549 4.718 4.170 -0.001 0.000 0.292 384 I C -2.374 173.476 176.117 -0.446 0.000 0.998 384 I CA -2.183 58.732 61.300 -0.641 0.000 1.267 384 I CB -0.025 37.287 38.000 -1.147 0.000 1.386 384 I HN -0.203 nan 8.210 nan 0.000 0.476 385 P HA 0.153 nan 4.420 nan 0.000 0.269 385 P C 0.247 177.554 177.300 0.013 0.000 1.211 385 P CA -0.057 62.953 63.100 -0.150 0.000 0.781 385 P CB 0.352 32.010 31.700 -0.071 0.000 0.877 386 G N 0.265 109.094 108.800 0.048 0.000 2.378 386 G HA2 0.406 4.366 3.960 -0.001 0.000 0.255 386 G HA3 0.406 4.366 3.960 -0.001 0.000 0.255 386 G C 0.831 175.823 174.900 0.153 0.000 1.270 386 G CA 0.243 45.390 45.100 0.078 0.000 0.876 386 G HN 0.834 nan 8.290 nan 0.000 0.521 387 G N 0.830 109.720 108.800 0.149 0.000 2.336 387 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.194 387 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.194 387 G C 0.084 174.998 174.900 0.024 0.000 0.999 387 G CA -0.415 44.726 45.100 0.068 0.000 0.669 387 G HN 0.573 nan 8.290 nan 0.000 0.482 388 F N 1.948 121.920 119.950 0.035 0.000 2.422 388 F HA 0.726 5.253 4.527 -0.000 0.000 0.333 388 F C 0.684 176.611 175.800 0.212 0.000 1.095 388 F CA -0.429 57.633 58.000 0.105 0.000 1.038 388 F CB 1.657 40.694 39.000 0.062 0.000 1.156 388 F HN -0.162 nan 8.300 nan 0.000 0.483 389 K N 1.407 122.051 120.400 0.408 0.000 2.328 389 K HA 0.519 4.839 4.320 -0.001 0.000 0.246 389 K C -1.319 175.444 176.600 0.270 0.000 0.955 389 K CA -1.188 55.290 56.287 0.318 0.000 0.817 389 K CB 2.944 35.537 32.500 0.155 0.000 1.208 389 K HN 0.413 nan 8.250 nan 0.000 0.432 390 V N 2.202 122.119 119.914 0.004 0.000 2.521 390 V HA 0.111 4.231 4.120 -0.001 0.000 0.286 390 V C 0.812 176.837 176.094 -0.116 0.000 1.034 390 V CA 0.692 62.767 62.300 -0.376 0.000 1.045 390 V CB 0.651 32.118 31.823 -0.593 0.000 0.974 390 V HN 0.993 nan 8.190 nan 0.000 0.480 391 A N 5.722 128.499 122.820 -0.072 0.000 1.997 391 A HA 0.802 5.122 4.320 -0.001 0.000 0.212 391 A C 0.944 178.530 177.584 0.003 0.000 1.178 391 A CA 0.801 52.852 52.037 0.024 0.000 0.698 391 A CB 0.043 19.109 19.000 0.109 0.000 0.842 391 A HN 1.705 nan 8.150 nan 0.000 0.458 392 A N -1.077 121.717 122.820 -0.044 0.000 2.612 392 A HA 0.698 5.017 4.320 -0.001 0.000 0.293 392 A C -0.828 176.648 177.584 -0.179 0.000 1.075 392 A CA -0.013 51.991 52.037 -0.055 0.000 0.680 392 A CB 0.741 19.787 19.000 0.077 0.000 1.279 392 A HN 1.260 nan 8.150 nan 0.000 0.411 393 H N -1.579 117.262 119.070 -0.381 0.000 3.003 393 H HA 0.842 5.397 4.556 -0.001 0.000 0.327 393 H C -0.226 174.645 175.328 -0.762 0.000 1.353 393 H CA -0.215 55.383 56.048 -0.751 0.000 1.142 393 H CB 0.823 30.293 29.762 -0.486 0.000 1.864 393 H HN 1.824 nan 8.280 nan 0.000 0.529 394 G N 0.396 108.612 108.800 -0.974 0.000 2.529 394 G HA2 0.066 4.025 3.960 -0.001 0.000 0.238 394 G HA3 0.066 4.025 3.960 -0.001 0.000 0.238 394 G C -0.280 174.563 174.900 -0.094 0.000 1.207 394 G CA -0.241 44.633 45.100 -0.377 0.000 0.928 394 G HN 0.600 nan 8.290 nan 0.000 0.495 395 N N 0.054 118.860 118.700 0.177 0.000 2.021 395 N HA -0.059 4.681 4.740 -0.001 0.000 0.198 395 N C 0.127 175.751 175.510 0.190 0.000 1.041 395 N CA 1.997 55.160 53.050 0.188 0.000 0.862 395 N CB 0.119 38.731 38.487 0.208 0.000 1.048 395 N HN 0.330 nan 8.380 nan 0.000 0.427 396 D N -1.665 118.899 120.400 0.274 0.000 2.945 396 D HA 0.150 4.790 4.640 -0.001 0.000 0.340 396 D C -1.333 175.151 176.300 0.306 0.000 1.240 396 D CA -0.205 53.925 54.000 0.217 0.000 0.749 396 D CB 0.254 41.159 40.800 0.176 0.000 1.217 396 D HN 0.359 nan 8.370 nan 0.000 0.514 397 Y N -0.968 119.402 120.300 0.118 0.000 2.592 397 Y HA 0.778 5.327 4.550 -0.001 0.000 0.334 397 Y C -2.081 173.871 175.900 0.086 0.000 1.136 397 Y CA -1.230 56.943 58.100 0.121 0.000 1.042 397 Y CB 1.083 39.610 38.460 0.112 0.000 1.325 397 Y HN 0.004 nan 8.280 nan 0.000 0.457 398 A N 2.145 124.976 122.820 0.019 0.000 2.577 398 A HA 0.701 5.021 4.320 -0.001 0.000 0.297 398 A C -2.162 175.357 177.584 -0.109 0.000 1.060 398 A CA -0.215 51.656 52.037 -0.277 0.000 0.697 398 A CB 1.384 20.096 19.000 -0.481 0.000 1.281 398 A HN 2.058 nan 8.150 nan 0.000 0.402 399 V N 2.266 122.069 119.914 -0.186 0.000 2.686 399 V HA 0.809 4.928 4.120 -0.001 0.000 0.306 399 V C -1.359 174.670 176.094 -0.109 0.000 1.065 399 V CA -0.707 61.628 62.300 0.058 0.000 0.894 399 V CB 1.451 33.389 31.823 0.193 0.000 1.004 399 V HN 0.870 nan 8.190 nan 0.000 0.424 400 W N 3.547 124.910 121.300 0.104 0.000 2.509 400 W HA 0.687 5.346 4.660 -0.001 0.000 0.351 400 W C -0.096 176.548 176.519 0.210 0.000 1.107 400 W CA -0.424 57.012 57.345 0.152 0.000 1.264 400 W CB 2.011 31.565 29.460 0.157 0.000 1.312 400 W HN 0.843 nan 8.180 nan 0.000 0.608 401 E N 0.668 121.127 120.200 0.432 0.000 2.367 401 E HA 0.379 4.728 4.350 -0.001 0.000 0.273 401 E C -1.201 175.430 176.600 0.051 0.000 0.903 401 E CA -1.115 55.399 56.400 0.190 0.000 0.764 401 E CB 2.721 32.505 29.700 0.139 0.000 1.252 401 E HN 0.171 nan 8.360 nan 0.000 0.446 402 K N 4.209 124.365 120.400 -0.406 0.000 2.258 402 K HA 0.247 4.567 4.320 -0.001 0.000 0.284 402 K C 0.718 177.164 176.600 -0.257 0.000 1.051 402 K CA -0.283 55.533 56.287 -0.785 0.000 0.923 402 K CB 0.231 32.058 32.500 -1.122 0.000 1.046 402 K HN 0.733 nan 8.250 nan 0.000 0.474 403 I N 0.000 120.453 120.570 -0.195 0.000 2.984 403 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 403 I CA 0.000 61.260 61.300 -0.066 0.000 1.566 403 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 403 I HN 0.000 nan 8.210 nan 0.000 0.494