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 1m5s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEINGVEIED TYAEAFPIKI ARVLITAATK RWALVAATEA TGFATSVIMC DATA SEQUENCE PAEAGIERLA SPSETPDGRP GVYVQICTFK YEALEEQLLE RIGQCVLTAP DATA SEQUENCE TTAVFNGLPE AEKQDNVGFK LKFFADGMES ETQIAGRKVY KVPIMEGDFL DATA SEQUENCE AEENIGAIAG IAGGNFFIFG DSQMTALTAA EAAVDTIAEL EGTITPFPGG DATA SEQUENCE IVASGSKSGA NKYKFLKATA NERFCPSIKD KIENTEIPAD VNAVYEIVIN DATA SEQUENCE GLDEESIKAA MKAGIKAAVT VPGVKKISAG NYGGKLGKYQ FKLHELF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.204 176.300 -0.159 0.000 1.140 1 M CA 0.000 55.184 55.300 -0.193 0.000 0.988 1 M CB 0.000 32.283 32.600 -0.528 0.000 1.302 2 E N 4.444 124.546 120.200 -0.163 0.000 2.248 2 E HA 0.650 4.998 4.350 -0.004 0.000 0.267 2 E C -1.434 175.044 176.600 -0.204 0.000 0.877 2 E CA -0.745 55.564 56.400 -0.152 0.000 0.759 2 E CB 2.892 32.533 29.700 -0.097 0.000 1.182 2 E HN 0.595 nan 8.360 nan 0.000 0.418 3 I N 2.801 123.235 120.570 -0.227 0.000 2.389 3 I HA 0.210 4.378 4.170 -0.004 0.000 0.288 3 I C 0.140 176.172 176.117 -0.141 0.000 0.999 3 I CA -0.605 60.554 61.300 -0.234 0.000 1.129 3 I CB 1.170 38.950 38.000 -0.368 0.000 1.288 3 I HN 0.570 nan 8.210 nan 0.000 0.444 4 N N 4.828 123.464 118.700 -0.106 0.000 2.725 4 N HA -0.207 4.531 4.740 -0.004 0.000 0.249 4 N C 0.845 176.323 175.510 -0.053 0.000 1.103 4 N CA 1.383 54.394 53.050 -0.066 0.000 0.707 4 N CB -0.721 37.734 38.487 -0.053 0.000 1.043 4 N HN 1.146 nan 8.380 nan 0.000 0.553 5 G N -3.101 105.662 108.800 -0.061 0.000 2.205 5 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.261 5 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.261 5 G C 0.055 174.929 174.900 -0.044 0.000 0.980 5 G CA 0.301 45.373 45.100 -0.046 0.000 0.632 5 G HN 0.742 nan 8.290 nan 0.000 0.533 6 V N 1.674 121.556 119.914 -0.054 0.000 2.432 6 V HA 0.378 4.496 4.120 -0.004 0.000 0.271 6 V C 0.866 176.922 176.094 -0.064 0.000 1.046 6 V CA -0.371 61.904 62.300 -0.042 0.000 0.945 6 V CB 1.634 33.441 31.823 -0.026 0.000 0.992 6 V HN 0.446 nan 8.190 nan 0.000 0.471 7 E N 5.229 125.398 120.200 -0.052 0.000 2.415 7 E HA 0.024 4.372 4.350 -0.004 0.000 0.260 7 E C -0.744 175.831 176.600 -0.041 0.000 1.016 7 E CA -0.438 55.931 56.400 -0.053 0.000 0.924 7 E CB 0.416 30.082 29.700 -0.056 0.000 0.961 7 E HN 0.455 nan 8.360 nan 0.000 0.459 8 I N 5.084 125.634 120.570 -0.033 0.000 2.297 8 I HA 0.139 4.307 4.170 -0.004 0.000 0.291 8 I C 0.712 176.942 176.117 0.189 0.000 1.033 8 I CA -0.226 61.096 61.300 0.038 0.000 1.253 8 I CB 0.688 38.657 38.000 -0.052 0.000 1.396 8 I HN 0.616 nan 8.210 nan 0.000 0.476 9 E N 3.872 124.148 120.200 0.127 0.000 2.442 9 E HA -0.103 4.244 4.350 -0.004 0.000 0.262 9 E C -0.244 176.408 176.600 0.088 0.000 1.004 9 E CA 0.156 56.608 56.400 0.087 0.000 0.928 9 E CB 0.920 30.622 29.700 0.004 0.000 0.937 9 E HN 0.357 nan 8.360 nan 0.000 0.446 10 D N 2.909 123.229 120.400 -0.134 0.000 2.608 10 D HA 0.065 4.702 4.640 -0.004 0.000 0.224 10 D C -0.450 175.745 176.300 -0.174 0.000 1.123 10 D CA 0.283 53.966 54.000 -0.529 0.000 1.030 10 D CB -0.050 40.388 40.800 -0.603 0.000 1.093 10 D HN 0.226 nan 8.370 nan 0.000 0.497 11 T N 1.004 115.528 114.554 -0.051 0.000 2.693 11 T HA 0.665 5.013 4.350 -0.004 0.000 0.278 11 T C -1.507 173.278 174.700 0.142 0.000 0.994 11 T CA -0.629 61.482 62.100 0.018 0.000 1.033 11 T CB 0.740 69.548 68.868 -0.100 0.000 1.342 11 T HN 0.180 nan 8.240 nan 0.000 0.538 12 Y N -0.755 119.553 120.300 0.014 0.000 2.562 12 Y HA 0.847 5.395 4.550 -0.004 0.000 0.345 12 Y C -0.568 175.382 175.900 0.084 0.000 1.045 12 Y CA -1.662 56.477 58.100 0.066 0.000 1.028 12 Y CB 0.865 39.349 38.460 0.041 0.000 1.297 12 Y HN 0.731 nan 8.280 nan 0.000 0.463 13 A N 1.818 124.796 122.820 0.263 0.000 2.363 13 A HA 0.486 4.803 4.320 -0.004 0.000 0.270 13 A C -0.465 177.358 177.584 0.398 0.000 1.121 13 A CA -0.504 51.681 52.037 0.246 0.000 0.800 13 A CB 0.475 19.667 19.000 0.320 0.000 1.052 13 A HN 0.810 nan 8.150 nan 0.000 0.493 14 E N 1.545 121.919 120.200 0.290 0.000 2.092 14 E HA 0.566 4.914 4.350 -0.004 0.000 0.271 14 E C -0.324 176.423 176.600 0.245 0.000 0.919 14 E CA -0.324 56.245 56.400 0.282 0.000 0.760 14 E CB 1.004 30.858 29.700 0.257 0.000 1.106 14 E HN 0.818 nan 8.360 nan 0.000 0.408 15 A N 4.118 127.085 122.820 0.245 0.000 2.337 15 A HA 0.710 5.027 4.320 -0.004 0.000 0.331 15 A C -1.272 176.413 177.584 0.169 0.000 1.137 15 A CA -0.642 51.609 52.037 0.356 0.000 0.807 15 A CB 0.545 19.916 19.000 0.618 0.000 1.250 15 A HN 0.574 nan 8.150 nan 0.000 0.468 16 F N 1.168 121.340 119.950 0.371 0.000 2.470 16 F HA 0.571 5.095 4.527 -0.004 0.000 0.329 16 F C -1.982 174.050 175.800 0.387 0.000 1.072 16 F CA -2.614 55.592 58.000 0.343 0.000 0.989 16 F CB 1.308 40.471 39.000 0.272 0.000 1.193 16 F HN 0.301 nan 8.300 nan 0.000 0.481 17 P HA 0.383 nan 4.420 nan 0.000 0.275 17 P C -0.832 176.695 177.300 0.379 0.000 1.228 17 P CA 0.059 63.422 63.100 0.439 0.000 0.786 17 P CB 2.017 33.926 31.700 0.347 0.000 0.927 18 I N 1.023 121.741 120.570 0.248 0.000 3.093 18 I HA 0.318 4.485 4.170 -0.004 0.000 0.308 18 I C -1.004 175.155 176.117 0.070 0.000 1.303 18 I CA -1.167 60.250 61.300 0.195 0.000 0.975 18 I CB 2.299 40.360 38.000 0.102 0.000 1.286 18 I HN 0.035 nan 8.210 nan 0.000 0.459 19 K N 6.081 126.490 120.400 0.015 0.000 2.201 19 K HA 0.571 4.889 4.320 -0.004 0.000 0.278 19 K C -1.046 175.587 176.600 0.055 0.000 1.027 19 K CA -0.180 56.100 56.287 -0.012 0.000 0.909 19 K CB 1.172 33.611 32.500 -0.101 0.000 1.062 19 K HN 0.448 nan 8.250 nan 0.000 0.465 20 I N 1.808 122.438 120.570 0.098 0.000 2.447 20 I HA 0.290 4.458 4.170 -0.004 0.000 0.287 20 I C -0.366 175.818 176.117 0.111 0.000 1.023 20 I CA -0.992 60.356 61.300 0.081 0.000 1.083 20 I CB 2.033 40.066 38.000 0.054 0.000 1.245 20 I HN 0.504 nan 8.210 nan 0.000 0.434 21 A N 6.922 129.799 122.820 0.094 0.000 2.276 21 A HA 0.606 4.924 4.320 -0.004 0.000 0.316 21 A C -0.300 177.335 177.584 0.085 0.000 1.229 21 A CA -0.571 51.522 52.037 0.092 0.000 0.851 21 A CB 0.821 19.872 19.000 0.085 0.000 1.165 21 A HN 0.768 nan 8.150 nan 0.000 0.513 22 R N 2.375 122.932 120.500 0.095 0.000 2.265 22 R HA 0.583 4.920 4.340 -0.004 0.000 0.319 22 R C -1.518 174.874 176.300 0.152 0.000 1.006 22 R CA -0.178 55.995 56.100 0.122 0.000 0.880 22 R CB 1.073 31.438 30.300 0.109 0.000 1.077 22 R HN 0.507 nan 8.270 nan 0.000 0.454 23 V N 5.615 125.632 119.914 0.171 0.000 2.656 23 V HA 0.325 4.442 4.120 -0.004 0.000 0.307 23 V C -0.800 175.390 176.094 0.160 0.000 1.051 23 V CA -1.020 61.372 62.300 0.154 0.000 0.893 23 V CB 1.797 33.683 31.823 0.105 0.000 0.999 23 V HN 0.590 nan 8.190 nan 0.000 0.426 24 L N 6.217 127.509 121.223 0.116 0.000 2.265 24 L HA 0.617 4.955 4.340 -0.004 0.000 0.289 24 L C -0.517 176.374 176.870 0.035 0.000 1.033 24 L CA 0.277 55.076 54.840 -0.070 0.000 0.814 24 L CB 0.684 42.649 42.059 -0.157 0.000 1.203 24 L HN 0.551 nan 8.230 nan 0.000 0.423 25 I N 5.062 125.632 120.570 -0.000 0.000 2.312 25 I HA 0.321 4.489 4.170 -0.004 0.000 0.290 25 I C 0.525 176.678 176.117 0.061 0.000 1.008 25 I CA -0.356 60.978 61.300 0.057 0.000 1.226 25 I CB 1.313 39.350 38.000 0.063 0.000 1.371 25 I HN 0.704 nan 8.210 nan 0.000 0.468 26 T N 3.094 117.728 114.554 0.133 0.000 2.927 26 T HA 0.916 5.263 4.350 -0.004 0.000 0.281 26 T C -0.253 174.526 174.700 0.132 0.000 0.998 26 T CA -0.591 61.587 62.100 0.131 0.000 1.019 26 T CB 2.248 71.237 68.868 0.202 0.000 1.061 26 T HN 0.734 nan 8.240 nan 0.000 0.518 27 A N 0.147 123.041 122.820 0.124 0.000 2.557 27 A HA 0.849 5.167 4.320 -0.004 0.000 0.292 27 A C 1.163 178.828 177.584 0.133 0.000 1.139 27 A CA -0.400 51.721 52.037 0.140 0.000 0.665 27 A CB 0.243 19.362 19.000 0.198 0.000 1.285 27 A HN 1.414 nan 8.150 nan 0.000 0.433 28 A N -0.432 122.471 122.820 0.139 0.000 1.933 28 A HA 0.352 4.669 4.320 -0.004 0.000 0.218 28 A C 1.300 178.980 177.584 0.159 0.000 1.175 28 A CA 2.621 54.733 52.037 0.125 0.000 0.628 28 A CB -0.726 18.328 19.000 0.091 0.000 0.814 28 A HN 2.242 nan 8.150 nan 0.000 0.444 29 T N -5.628 109.068 114.554 0.236 0.000 2.883 29 T HA 0.490 4.837 4.350 -0.004 0.000 0.296 29 T C 0.399 175.170 174.700 0.118 0.000 1.117 29 T CA -0.404 61.796 62.100 0.167 0.000 1.006 29 T CB 1.619 70.593 68.868 0.176 0.000 1.191 29 T HN 0.141 nan 8.240 nan 0.000 0.508 30 K N -0.021 120.409 120.400 0.049 0.000 2.059 30 K HA -0.191 4.127 4.320 -0.004 0.000 0.212 30 K C 2.447 179.032 176.600 -0.025 0.000 1.050 30 K CA 1.461 57.757 56.287 0.015 0.000 0.927 30 K CB -0.179 32.318 32.500 -0.004 0.000 0.714 30 K HN 0.460 nan 8.250 nan 0.000 0.447 31 R N 0.505 120.942 120.500 -0.105 0.000 2.096 31 R HA -0.158 4.179 4.340 -0.004 0.000 0.235 31 R C 1.638 177.743 176.300 -0.325 0.000 1.127 31 R CA 1.688 57.629 56.100 -0.266 0.000 0.968 31 R CB -0.434 29.617 30.300 -0.414 0.000 0.861 31 R HN 0.392 nan 8.270 nan 0.000 0.440 32 W N 0.099 121.405 121.300 0.009 0.000 2.576 32 W HA 0.132 4.792 4.660 -0.001 0.000 0.270 32 W C 2.416 178.943 176.519 0.012 0.000 1.255 32 W CA 0.508 57.859 57.345 0.010 0.000 1.314 32 W CB -0.023 29.445 29.460 0.014 0.000 1.101 32 W HN 0.192 nan 8.180 nan 0.000 0.595 33 A N -0.056 122.879 122.820 0.191 0.000 1.929 33 A HA -0.140 4.177 4.320 -0.004 0.000 0.216 33 A C 1.844 179.472 177.584 0.074 0.000 1.176 33 A CA 1.231 53.341 52.037 0.122 0.000 0.628 33 A CB -0.733 18.316 19.000 0.082 0.000 0.816 33 A HN 0.260 nan 8.150 nan 0.000 0.444 34 L N -0.281 120.961 121.223 0.031 0.000 2.109 34 L HA -0.032 4.305 4.340 -0.004 0.000 0.207 34 L C 2.328 179.201 176.870 0.006 0.000 1.086 34 L CA 1.481 56.324 54.840 0.004 0.000 0.760 34 L CB -0.414 41.626 42.059 -0.032 0.000 0.910 34 L HN 0.131 nan 8.230 nan 0.000 0.437 35 V N 0.188 120.104 119.914 0.002 0.000 2.287 35 V HA -0.346 3.772 4.120 -0.004 0.000 0.248 35 V C 2.778 178.915 176.094 0.072 0.000 1.053 35 V CA 1.851 64.170 62.300 0.031 0.000 1.027 35 V CB -1.346 30.520 31.823 0.073 0.000 0.646 35 V HN 0.607 nan 8.190 nan 0.000 0.447 36 A N -0.232 122.651 122.820 0.105 0.000 1.873 36 A HA -0.070 4.247 4.320 -0.004 0.000 0.215 36 A C 2.420 180.036 177.584 0.052 0.000 1.186 36 A CA 2.003 54.088 52.037 0.081 0.000 0.616 36 A CB -0.864 18.194 19.000 0.096 0.000 0.823 36 A HN 0.582 nan 8.150 nan 0.000 0.442 37 A N -1.030 121.821 122.820 0.051 0.000 1.933 37 A HA -0.081 4.237 4.320 -0.004 0.000 0.218 37 A C 2.287 179.889 177.584 0.030 0.000 1.175 37 A CA 2.331 54.392 52.037 0.041 0.000 0.628 37 A CB -1.138 17.887 19.000 0.041 0.000 0.814 37 A HN 0.444 nan 8.150 nan 0.000 0.444 38 T N -0.686 113.882 114.554 0.024 0.000 2.770 38 T HA -0.089 4.258 4.350 -0.004 0.000 0.263 38 T C 1.921 176.630 174.700 0.016 0.000 1.039 38 T CA 1.556 63.665 62.100 0.015 0.000 1.142 38 T CB -0.225 68.645 68.868 0.005 0.000 0.868 38 T HN 0.610 nan 8.240 nan 0.000 0.435 39 E N 1.783 121.995 120.200 0.020 0.000 2.085 39 E HA -0.078 4.270 4.350 -0.004 0.000 0.194 39 E C 2.066 178.677 176.600 0.018 0.000 0.994 39 E CA 1.452 57.863 56.400 0.018 0.000 0.801 39 E CB -0.495 29.216 29.700 0.019 0.000 0.743 39 E HN 0.451 nan 8.360 nan 0.000 0.453 40 A N -0.661 122.169 122.820 0.018 0.000 2.119 40 A HA -0.030 4.288 4.320 -0.004 0.000 0.216 40 A C 2.006 179.598 177.584 0.014 0.000 1.152 40 A CA 1.643 53.689 52.037 0.015 0.000 0.708 40 A CB -0.412 18.599 19.000 0.019 0.000 0.805 40 A HN 0.379 nan 8.150 nan 0.000 0.460 41 T N -3.747 110.816 114.554 0.014 0.000 3.132 41 T HA 0.444 4.792 4.350 -0.004 0.000 0.274 41 T C 0.839 175.541 174.700 0.002 0.000 1.011 41 T CA 0.323 62.425 62.100 0.004 0.000 0.899 41 T CB 0.184 69.056 68.868 0.007 0.000 1.089 41 T HN 0.351 nan 8.240 nan 0.000 0.543 42 G N 0.791 109.606 108.800 0.024 0.000 2.616 42 G HA2 0.414 4.372 3.960 -0.004 0.000 0.268 42 G HA3 0.414 4.372 3.960 -0.004 0.000 0.268 42 G C -0.072 174.900 174.900 0.121 0.000 1.213 42 G CA -0.801 44.328 45.100 0.049 0.000 0.926 42 G HN 0.348 nan 8.290 nan 0.000 0.523 43 F N -0.897 119.006 119.950 -0.078 0.000 3.004 43 F HA -0.185 4.339 4.527 -0.004 0.000 0.264 43 F C 0.655 176.393 175.800 -0.104 0.000 0.979 43 F CA 0.473 58.421 58.000 -0.088 0.000 0.896 43 F CB -1.034 37.927 39.000 -0.065 0.000 0.813 43 F HN 1.113 nan 8.300 nan 0.000 0.804 44 A N 0.805 123.560 122.820 -0.109 0.000 3.464 44 A HA 0.500 4.818 4.320 -0.004 0.000 0.243 44 A C 0.919 178.361 177.584 -0.235 0.000 1.100 44 A CA 0.244 52.147 52.037 -0.224 0.000 0.957 44 A CB -0.619 18.285 19.000 -0.160 0.000 1.340 44 A HN 0.754 nan 8.150 nan 0.000 0.645 45 T N -2.819 111.533 114.554 -0.338 0.000 3.044 45 T HA 0.387 4.734 4.350 -0.004 0.000 0.255 45 T C 0.709 175.096 174.700 -0.522 0.000 1.073 45 T CA 0.760 62.502 62.100 -0.597 0.000 1.125 45 T CB 0.133 68.367 68.868 -1.055 0.000 0.908 45 T HN 1.189 nan 8.240 nan 0.000 0.480 46 S N 0.381 115.878 115.700 -0.338 0.000 2.605 46 S HA 0.357 4.824 4.470 -0.004 0.000 0.279 46 S C 0.477 174.952 174.600 -0.209 0.000 1.166 46 S CA -0.363 57.723 58.200 -0.190 0.000 0.975 46 S CB 1.491 64.648 63.200 -0.073 0.000 1.111 46 S HN 0.471 nan 8.310 nan 0.000 0.465 47 V N 3.670 123.432 119.914 -0.254 0.000 3.383 47 V HA 0.195 4.313 4.120 -0.004 0.000 0.272 47 V C 1.414 177.400 176.094 -0.179 0.000 1.181 47 V CA 1.222 63.345 62.300 -0.294 0.000 1.171 47 V CB -0.969 30.538 31.823 -0.527 0.000 0.800 47 V HN 0.775 nan 8.190 nan 0.000 0.515 48 I N -0.726 119.777 120.570 -0.112 0.000 3.684 48 I HA 0.265 4.433 4.170 -0.004 0.000 0.304 48 I C 1.679 177.781 176.117 -0.025 0.000 1.278 48 I CA 0.926 62.210 61.300 -0.026 0.000 1.272 48 I CB 0.269 38.268 38.000 -0.002 0.000 1.029 48 I HN 0.288 nan 8.210 nan 0.000 0.458 49 M N -2.201 117.358 119.600 -0.068 0.000 2.863 49 M HA 0.078 4.555 4.480 -0.004 0.000 0.491 49 M C -0.506 175.719 176.300 -0.125 0.000 1.295 49 M CA 0.047 55.315 55.300 -0.054 0.000 1.016 49 M CB 0.336 32.933 32.600 -0.005 0.000 2.266 49 M HN -0.004 nan 8.290 nan 0.000 0.790 50 C N 0.958 120.116 119.300 -0.236 0.000 2.358 50 C HA 0.379 4.837 4.460 -0.004 0.000 0.354 50 C C -1.018 173.707 174.990 -0.442 0.000 1.183 50 C CA -0.865 57.863 59.018 -0.484 0.000 2.150 50 C CB 1.339 28.788 27.740 -0.486 0.000 2.361 50 C HN 0.236 nan 8.230 nan 0.000 0.535 51 P HA -0.025 nan 4.420 nan 0.000 0.217 51 P C 0.056 177.202 177.300 -0.257 0.000 1.148 51 P CA 1.582 64.476 63.100 -0.344 0.000 0.828 51 P CB 0.247 31.742 31.700 -0.342 0.000 0.783 52 A N -1.866 120.780 122.820 -0.291 0.000 2.557 52 A HA 0.521 4.839 4.320 -0.004 0.000 0.292 52 A C -1.473 175.972 177.584 -0.232 0.000 1.139 52 A CA -0.583 51.320 52.037 -0.223 0.000 0.665 52 A CB 0.749 19.657 19.000 -0.154 0.000 1.285 52 A HN -0.153 nan 8.150 nan 0.000 0.433 53 E N -0.334 119.748 120.200 -0.196 0.000 2.129 53 E HA 0.612 4.960 4.350 -0.004 0.000 0.268 53 E C -0.530 176.007 176.600 -0.104 0.000 0.900 53 E CA -0.338 55.964 56.400 -0.163 0.000 0.755 53 E CB 1.791 31.394 29.700 -0.161 0.000 1.117 53 E HN 0.997 nan 8.360 nan 0.000 0.410 54 A N 2.492 125.261 122.820 -0.086 0.000 2.587 54 A HA 0.969 5.287 4.320 -0.004 0.000 0.293 54 A C -0.556 177.012 177.584 -0.026 0.000 1.087 54 A CA -0.195 51.815 52.037 -0.045 0.000 0.692 54 A CB 2.117 21.092 19.000 -0.042 0.000 1.291 54 A HN 0.660 nan 8.150 nan 0.000 0.407 55 G N -0.683 108.117 108.800 -0.000 0.000 2.356 55 G HA2 0.506 4.464 3.960 -0.004 0.000 0.294 55 G HA3 0.506 4.464 3.960 -0.004 0.000 0.294 55 G C -1.523 173.396 174.900 0.032 0.000 1.423 55 G CA -0.714 44.393 45.100 0.012 0.000 0.806 55 G HN 0.771 nan 8.290 nan 0.000 0.527 56 I N 1.005 121.597 120.570 0.036 0.000 2.416 56 I HA 0.204 4.372 4.170 -0.004 0.000 0.288 56 I C 1.489 177.642 176.117 0.059 0.000 1.051 56 I CA -0.139 61.193 61.300 0.054 0.000 1.375 56 I CB 1.874 39.901 38.000 0.045 0.000 1.407 56 I HN 0.879 nan 8.210 nan 0.000 0.516 57 E N 7.076 127.328 120.200 0.086 0.000 2.042 57 E HA 0.014 4.362 4.350 -0.004 0.000 0.189 57 E C 0.081 176.725 176.600 0.074 0.000 0.974 57 E CA 0.513 56.956 56.400 0.071 0.000 0.806 57 E CB 0.527 30.273 29.700 0.076 0.000 0.769 57 E HN 0.716 nan 8.360 nan 0.000 0.451 58 R N -1.100 119.474 120.500 0.124 0.000 2.824 58 R HA 0.259 4.596 4.340 -0.004 0.000 0.267 58 R C -1.736 174.671 176.300 0.178 0.000 1.035 58 R CA -0.850 55.322 56.100 0.121 0.000 0.887 58 R CB 0.010 30.365 30.300 0.092 0.000 1.262 58 R HN -0.117 nan 8.270 nan 0.000 0.487 59 L N 1.559 122.854 121.223 0.120 0.000 2.456 59 L HA 0.540 4.878 4.340 -0.004 0.000 0.272 59 L C 0.343 177.298 176.870 0.141 0.000 1.189 59 L CA 0.481 55.381 54.840 0.100 0.000 0.846 59 L CB 0.992 43.085 42.059 0.058 0.000 1.111 59 L HN 0.872 nan 8.230 nan 0.000 0.475 60 A N 2.348 125.214 122.820 0.078 0.000 2.276 60 A HA 0.557 4.875 4.320 -0.004 0.000 0.316 60 A C 0.175 177.781 177.584 0.035 0.000 1.229 60 A CA -0.423 51.657 52.037 0.071 0.000 0.851 60 A CB 0.784 19.691 19.000 -0.155 0.000 1.165 60 A HN 0.659 nan 8.150 nan 0.000 0.513 61 S N 2.576 118.309 115.700 0.055 0.000 2.572 61 S HA 0.292 4.759 4.470 -0.004 0.000 0.279 61 S C -1.466 173.139 174.600 0.009 0.000 1.341 61 S CA -1.007 57.211 58.200 0.031 0.000 1.043 61 S CB 0.453 63.674 63.200 0.034 0.000 0.887 61 S HN 0.472 nan 8.310 nan 0.000 0.516 62 P HA -0.066 nan 4.420 nan 0.000 0.221 62 P C 1.134 178.427 177.300 -0.013 0.000 1.145 62 P CA 1.011 64.107 63.100 -0.006 0.000 0.795 62 P CB -0.071 31.631 31.700 0.003 0.000 0.775 63 S N -1.025 114.673 115.700 -0.003 0.000 2.603 63 S HA -0.030 4.438 4.470 -0.004 0.000 0.220 63 S C 1.413 176.010 174.600 -0.006 0.000 0.967 63 S CA 0.385 58.582 58.200 -0.004 0.000 0.920 63 S CB -0.837 62.365 63.200 0.003 0.000 0.773 63 S HN 0.391 nan 8.310 nan 0.000 0.529 64 E N 0.605 120.803 120.200 -0.005 0.000 2.606 64 E HA 0.086 4.434 4.350 -0.004 0.000 0.224 64 E C 0.270 176.854 176.600 -0.026 0.000 0.930 64 E CA 0.071 56.474 56.400 0.005 0.000 1.125 64 E CB 0.062 29.793 29.700 0.052 0.000 1.123 64 E HN 0.462 nan 8.360 nan 0.000 0.522 65 T N -0.868 113.641 114.554 -0.076 0.000 2.899 65 T HA 0.304 4.651 4.350 -0.004 0.000 0.284 65 T C -1.858 172.683 174.700 -0.264 0.000 1.004 65 T CA -1.714 60.279 62.100 -0.179 0.000 1.043 65 T CB 1.498 70.255 68.868 -0.184 0.000 1.013 65 T HN -0.273 nan 8.240 nan 0.000 0.518 66 P HA -0.052 nan 4.420 nan 0.000 0.218 66 P C 0.821 177.896 177.300 -0.374 0.000 1.148 66 P CA 1.052 63.841 63.100 -0.519 0.000 0.822 66 P CB 0.002 31.104 31.700 -0.996 0.000 0.784 67 D N -2.705 117.469 120.400 -0.377 0.000 2.395 67 D HA 0.165 4.802 4.640 -0.004 0.000 0.213 67 D C 1.213 177.471 176.300 -0.070 0.000 1.110 67 D CA 0.152 54.075 54.000 -0.130 0.000 0.835 67 D CB -0.847 39.970 40.800 0.028 0.000 0.965 67 D HN 0.148 nan 8.370 nan 0.000 0.505 68 G N 0.634 109.378 108.800 -0.094 0.000 2.160 68 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.251 68 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.251 68 G C 0.122 175.008 174.900 -0.022 0.000 1.008 68 G CA 0.049 45.120 45.100 -0.050 0.000 0.724 68 G HN 0.448 nan 8.290 nan 0.000 0.514 69 R N 0.342 120.830 120.500 -0.020 0.000 2.787 69 R HA 0.499 4.837 4.340 -0.004 0.000 0.271 69 R C -2.379 173.928 176.300 0.011 0.000 0.993 69 R CA -2.000 54.109 56.100 0.015 0.000 0.993 69 R CB 1.888 32.218 30.300 0.049 0.000 1.155 69 R HN 0.097 nan 8.270 nan 0.000 0.486 70 P HA 0.049 nan 4.420 nan 0.000 0.266 70 P C -0.543 176.768 177.300 0.018 0.000 1.195 70 P CA 0.150 63.263 63.100 0.022 0.000 0.768 70 P CB 1.009 32.732 31.700 0.038 0.000 0.838 71 G N 0.583 109.373 108.800 -0.016 0.000 2.727 71 G HA2 0.582 4.540 3.960 -0.004 0.000 0.289 71 G HA3 0.582 4.540 3.960 -0.004 0.000 0.289 71 G C -1.808 173.052 174.900 -0.067 0.000 1.418 71 G CA -0.613 44.460 45.100 -0.046 0.000 0.818 71 G HN 0.358 nan 8.290 nan 0.000 0.486 72 V N 0.230 120.089 119.914 -0.091 0.000 2.623 72 V HA 0.356 4.474 4.120 -0.004 0.000 0.304 72 V C -1.420 174.625 176.094 -0.083 0.000 1.054 72 V CA -0.842 61.434 62.300 -0.040 0.000 0.882 72 V CB 1.401 33.237 31.823 0.022 0.000 1.002 72 V HN 0.633 nan 8.190 nan 0.000 0.424 73 Y N 3.887 124.218 120.300 0.053 0.000 2.359 73 Y HA 0.520 5.068 4.550 -0.003 0.000 0.334 73 Y C 0.511 176.437 175.900 0.043 0.000 1.058 73 Y CA -0.271 57.860 58.100 0.052 0.000 1.244 73 Y CB 1.436 39.921 38.460 0.042 0.000 1.187 73 Y HN 0.563 nan 8.280 nan 0.000 0.510 74 V N 1.036 121.066 119.914 0.192 0.000 2.919 74 V HA 0.639 4.757 4.120 -0.004 0.000 0.316 74 V C -0.818 175.343 176.094 0.113 0.000 1.077 74 V CA -1.181 61.192 62.300 0.122 0.000 0.977 74 V CB 2.060 33.930 31.823 0.079 0.000 1.039 74 V HN 0.694 nan 8.190 nan 0.000 0.441 75 Q N 2.319 122.163 119.800 0.073 0.000 2.330 75 Q HA 0.688 5.026 4.340 -0.004 0.000 0.269 75 Q C -1.358 174.661 176.000 0.031 0.000 1.022 75 Q CA -0.477 55.359 55.803 0.055 0.000 0.796 75 Q CB 2.736 31.498 28.738 0.040 0.000 1.271 75 Q HN 0.785 nan 8.270 nan 0.000 0.450 76 I N 2.071 122.659 120.570 0.031 0.000 2.406 76 I HA 0.433 4.601 4.170 -0.004 0.000 0.290 76 I C -0.678 175.440 176.117 0.001 0.000 0.999 76 I CA -0.670 60.634 61.300 0.006 0.000 1.124 76 I CB 1.377 39.383 38.000 0.011 0.000 1.289 76 I HN 0.578 nan 8.210 nan 0.000 0.441 77 C N 3.646 122.924 119.300 -0.038 0.000 2.561 77 C HA 0.887 5.345 4.460 -0.004 0.000 0.319 77 C C 0.206 175.127 174.990 -0.115 0.000 1.198 77 C CA -0.481 58.504 59.018 -0.056 0.000 1.665 77 C CB 1.742 29.439 27.740 -0.073 0.000 2.258 77 C HN 0.809 nan 8.230 nan 0.000 0.493 78 T N -0.077 114.406 114.554 -0.117 0.000 2.827 78 T HA 0.388 4.736 4.350 -0.004 0.000 0.328 78 T C 0.047 174.684 174.700 -0.106 0.000 1.598 78 T CA -0.310 61.686 62.100 -0.173 0.000 1.043 78 T CB 0.614 69.437 68.868 -0.075 0.000 1.447 78 T HN 0.352 nan 8.240 nan 0.000 0.491 79 F N 1.816 121.745 119.950 -0.035 0.000 2.113 79 F HA 0.312 4.837 4.527 -0.003 0.000 0.297 79 F C 1.407 177.165 175.800 -0.069 0.000 1.103 79 F CA 1.013 58.986 58.000 -0.045 0.000 1.248 79 F CB -0.117 38.859 39.000 -0.039 0.000 0.999 79 F HN 0.268 nan 8.300 nan 0.000 0.475 80 K N -1.116 119.377 120.400 0.156 0.000 2.138 80 K HA 0.169 4.486 4.320 -0.004 0.000 0.263 80 K C 0.340 177.006 176.600 0.109 0.000 0.965 80 K CA -0.583 55.752 56.287 0.080 0.000 0.868 80 K CB 1.026 33.581 32.500 0.091 0.000 1.083 80 K HN -0.164 nan 8.250 nan 0.000 0.443 81 Y N 1.150 121.488 120.300 0.063 0.000 2.256 81 Y HA -0.236 4.311 4.550 -0.004 0.000 0.288 81 Y C 2.099 178.020 175.900 0.034 0.000 1.155 81 Y CA 1.428 59.556 58.100 0.047 0.000 1.203 81 Y CB -0.108 38.378 38.460 0.044 0.000 0.980 81 Y HN 0.764 nan 8.280 nan 0.000 0.530 82 E N -0.233 120.085 120.200 0.196 0.000 2.051 82 E HA -0.201 4.146 4.350 -0.004 0.000 0.192 82 E C 2.339 178.989 176.600 0.083 0.000 0.991 82 E CA 1.126 57.592 56.400 0.110 0.000 0.799 82 E CB -0.161 29.588 29.700 0.083 0.000 0.748 82 E HN 0.343 nan 8.360 nan 0.000 0.449 83 A N 1.023 123.891 122.820 0.080 0.000 1.972 83 A HA -0.141 4.176 4.320 -0.004 0.000 0.219 83 A C 2.106 179.716 177.584 0.045 0.000 1.169 83 A CA 1.105 53.171 52.037 0.048 0.000 0.635 83 A CB -0.551 18.471 19.000 0.036 0.000 0.810 83 A HN 0.380 nan 8.150 nan 0.000 0.446 84 L N 0.144 121.416 121.223 0.082 0.000 1.994 84 L HA -0.144 4.194 4.340 -0.004 0.000 0.208 84 L C 2.333 179.240 176.870 0.062 0.000 1.071 84 L CA 2.670 57.559 54.840 0.081 0.000 0.745 84 L CB -0.809 41.346 42.059 0.160 0.000 0.892 84 L HN 0.618 nan 8.230 nan 0.000 0.431 85 E N -0.703 119.537 120.200 0.066 0.000 2.097 85 E HA -0.320 4.028 4.350 -0.004 0.000 0.196 85 E C 2.128 178.747 176.600 0.031 0.000 1.000 85 E CA 1.722 58.147 56.400 0.041 0.000 0.804 85 E CB -0.211 29.507 29.700 0.031 0.000 0.740 85 E HN 0.650 nan 8.360 nan 0.000 0.454 86 E N -0.463 119.753 120.200 0.028 0.000 2.051 86 E HA -0.236 4.112 4.350 -0.004 0.000 0.192 86 E C 2.212 178.816 176.600 0.007 0.000 0.991 86 E CA 1.106 57.515 56.400 0.015 0.000 0.799 86 E CB 0.089 29.796 29.700 0.012 0.000 0.748 86 E HN 0.262 nan 8.360 nan 0.000 0.449 87 Q N 0.267 120.069 119.800 0.004 0.000 2.119 87 Q HA -0.106 4.232 4.340 -0.004 0.000 0.201 87 Q C 2.431 178.432 176.000 0.002 0.000 0.972 87 Q CA 0.822 56.620 55.803 -0.009 0.000 0.847 87 Q CB -0.188 28.536 28.738 -0.023 0.000 0.903 87 Q HN 0.406 nan 8.270 nan 0.000 0.433 88 L N -0.096 121.137 121.223 0.017 0.000 2.017 88 L HA -0.199 4.139 4.340 -0.004 0.000 0.208 88 L C 2.277 179.161 176.870 0.023 0.000 1.073 88 L CA 0.671 55.527 54.840 0.027 0.000 0.745 88 L CB -0.468 41.616 42.059 0.041 0.000 0.894 88 L HN 0.228 nan 8.230 nan 0.000 0.432 89 L N 0.014 121.249 121.223 0.020 0.000 1.994 89 L HA -0.220 4.117 4.340 -0.004 0.000 0.208 89 L C 2.536 179.402 176.870 -0.007 0.000 1.071 89 L CA 1.952 56.800 54.840 0.013 0.000 0.745 89 L CB -1.003 41.063 42.059 0.012 0.000 0.892 89 L HN 0.365 nan 8.230 nan 0.000 0.431 90 E N -1.025 119.169 120.200 -0.011 0.000 2.107 90 E HA -0.173 4.175 4.350 -0.004 0.000 0.191 90 E C 2.295 178.879 176.600 -0.027 0.000 0.982 90 E CA 0.721 57.108 56.400 -0.021 0.000 0.809 90 E CB 0.079 29.771 29.700 -0.013 0.000 0.756 90 E HN 0.386 nan 8.360 nan 0.000 0.459 91 R N 0.160 120.650 120.500 -0.016 0.000 2.100 91 R HA 0.067 4.404 4.340 -0.004 0.000 0.220 91 R C 2.300 178.588 176.300 -0.019 0.000 1.091 91 R CA 0.674 56.766 56.100 -0.013 0.000 0.986 91 R CB 0.080 30.377 30.300 -0.004 0.000 0.888 91 R HN 0.143 nan 8.270 nan 0.000 0.444 92 I N -0.595 119.970 120.570 -0.008 0.000 2.333 92 I HA -0.083 4.084 4.170 -0.004 0.000 0.246 92 I C 2.379 178.456 176.117 -0.067 0.000 1.106 92 I CA 1.186 62.486 61.300 -0.001 0.000 1.411 92 I CB -0.481 37.550 38.000 0.053 0.000 1.082 92 I HN 0.297 nan 8.210 nan 0.000 0.420 93 G N 0.182 108.935 108.800 -0.079 0.000 2.418 93 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.217 93 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.217 93 G C 1.579 176.340 174.900 -0.232 0.000 1.158 93 G CA 0.479 45.479 45.100 -0.167 0.000 0.771 93 G HN 0.265 nan 8.290 nan 0.000 0.545 94 Q N -0.871 118.838 119.800 -0.153 0.000 2.402 94 Q HA 0.129 4.467 4.340 -0.004 0.000 0.206 94 Q C 2.035 177.961 176.000 -0.125 0.000 0.919 94 Q CA 0.430 56.148 55.803 -0.142 0.000 0.923 94 Q CB 0.292 28.980 28.738 -0.084 0.000 1.048 94 Q HN 0.551 nan 8.270 nan 0.000 0.515 95 C N -1.449 117.787 119.300 -0.107 0.000 3.580 95 C HA 0.322 4.780 4.460 -0.004 0.000 0.337 95 C C 2.076 177.020 174.990 -0.077 0.000 1.412 95 C CA -0.270 58.706 59.018 -0.071 0.000 1.797 95 C CB 0.390 28.113 27.740 -0.029 0.000 2.470 95 C HN 0.132 nan 8.230 nan 0.000 0.691 96 V N 0.024 119.863 119.914 -0.124 0.000 3.058 96 V HA 0.115 4.233 4.120 -0.004 0.000 0.233 96 V C 1.905 177.787 176.094 -0.354 0.000 1.255 96 V CA 0.539 62.769 62.300 -0.115 0.000 1.267 96 V CB -0.470 31.354 31.823 0.002 0.000 1.049 96 V HN 0.420 nan 8.190 nan 0.000 0.486 97 L N 1.341 122.183 121.223 -0.635 0.000 2.127 97 L HA -0.184 4.154 4.340 -0.004 0.000 0.211 97 L C 2.414 178.845 176.870 -0.732 0.000 1.089 97 L CA 2.492 56.575 54.840 -1.262 0.000 0.757 97 L CB -0.227 41.247 42.059 -0.975 0.000 0.899 97 L HN 0.636 nan 8.230 nan 0.000 0.434 98 T N -2.775 111.517 114.554 -0.436 0.000 3.100 98 T HA 0.333 4.681 4.350 -0.004 0.000 0.253 98 T C 0.750 175.340 174.700 -0.184 0.000 1.118 98 T CA 0.176 62.111 62.100 -0.276 0.000 1.058 98 T CB -0.222 68.520 68.868 -0.209 0.000 0.953 98 T HN 0.340 nan 8.240 nan 0.000 0.515 99 A N 2.541 125.259 122.820 -0.171 0.000 2.310 99 A HA 0.657 4.975 4.320 -0.004 0.000 0.299 99 A C -2.648 174.876 177.584 -0.100 0.000 1.147 99 A CA -2.038 49.951 52.037 -0.079 0.000 0.818 99 A CB 0.201 19.197 19.000 -0.008 0.000 1.096 99 A HN 0.178 nan 8.150 nan 0.000 0.495 100 P HA 0.087 nan 4.420 nan 0.000 0.263 100 P C 0.699 177.876 177.300 -0.206 0.000 1.195 100 P CA 1.832 64.753 63.100 -0.298 0.000 0.762 100 P CB 0.376 31.645 31.700 -0.719 0.000 0.799 101 T N -1.062 113.405 114.554 -0.146 0.000 6.885 101 T HA -0.209 4.139 4.350 -0.004 0.000 0.286 101 T C 0.263 174.997 174.700 0.056 0.000 2.119 101 T CA 1.396 63.462 62.100 -0.058 0.000 3.358 101 T CB -2.961 65.841 68.868 -0.111 0.000 1.764 101 T HN 0.609 nan 8.240 nan 0.000 1.202 102 T N -0.156 114.460 114.554 0.104 0.000 2.913 102 T HA 0.716 5.064 4.350 -0.004 0.000 0.297 102 T C 0.207 175.051 174.700 0.241 0.000 1.029 102 T CA -0.274 61.933 62.100 0.179 0.000 1.104 102 T CB 1.678 70.657 68.868 0.186 0.000 0.964 102 T HN 1.602 nan 8.240 nan 0.000 0.532 103 A N 1.902 124.786 122.820 0.107 0.000 2.401 103 A HA 0.723 5.041 4.320 -0.004 0.000 0.310 103 A C -0.743 176.687 177.584 -0.257 0.000 1.075 103 A CA -0.890 51.036 52.037 -0.185 0.000 0.746 103 A CB 1.845 20.721 19.000 -0.208 0.000 1.277 103 A HN 0.823 nan 8.150 nan 0.000 0.425 104 V N 1.971 121.547 119.914 -0.563 0.000 2.448 104 V HA 0.623 4.741 4.120 -0.004 0.000 0.295 104 V C -1.031 174.665 176.094 -0.664 0.000 1.025 104 V CA -0.111 61.973 62.300 -0.359 0.000 0.859 104 V CB 0.786 32.544 31.823 -0.108 0.000 0.988 104 V HN 0.736 nan 8.190 nan 0.000 0.431 105 F N 1.949 121.885 119.950 -0.022 0.000 2.618 105 F HA 0.510 5.035 4.527 -0.004 0.000 0.332 105 F C 0.409 176.227 175.800 0.030 0.000 1.061 105 F CA -1.038 56.957 58.000 -0.010 0.000 0.974 105 F CB 1.258 40.245 39.000 -0.023 0.000 1.310 105 F HN 0.353 nan 8.300 nan 0.000 0.491 106 N N 0.449 119.300 118.700 0.253 0.000 2.430 106 N HA 0.186 4.924 4.740 -0.004 0.000 0.265 106 N C 0.769 176.397 175.510 0.198 0.000 1.100 106 N CA 0.155 53.310 53.050 0.175 0.000 0.961 106 N CB 1.569 40.138 38.487 0.136 0.000 1.075 106 N HN 0.785 nan 8.380 nan 0.000 0.478 107 G N 2.817 111.738 108.800 0.202 0.000 2.464 107 G HA2 0.014 3.972 3.960 -0.004 0.000 0.217 107 G HA3 0.014 3.972 3.960 -0.004 0.000 0.217 107 G C 0.602 175.590 174.900 0.148 0.000 1.138 107 G CA 0.283 45.534 45.100 0.251 0.000 0.793 107 G HN 0.550 nan 8.290 nan 0.000 0.539 108 L N 1.702 122.991 121.223 0.110 0.000 2.679 108 L HA 0.281 4.619 4.340 -0.004 0.000 0.238 108 L C -1.422 175.487 176.870 0.065 0.000 1.330 108 L CA -1.412 53.472 54.840 0.073 0.000 0.935 108 L CB 2.301 44.400 42.059 0.066 0.000 1.243 108 L HN -0.007 nan 8.230 nan 0.000 0.484 109 P HA -0.136 nan 4.420 nan 0.000 0.218 109 P C 0.895 178.219 177.300 0.041 0.000 1.152 109 P CA 1.104 64.239 63.100 0.058 0.000 0.826 109 P CB 0.500 32.237 31.700 0.061 0.000 0.790 110 E N -0.364 119.857 120.200 0.035 0.000 2.502 110 E HA 0.179 4.527 4.350 -0.004 0.000 0.194 110 E C 0.634 177.251 176.600 0.028 0.000 1.062 110 E CA -0.397 56.020 56.400 0.028 0.000 0.867 110 E CB 0.011 29.725 29.700 0.023 0.000 0.888 110 E HN 0.189 nan 8.360 nan 0.000 0.510 111 A N 1.126 123.966 122.820 0.033 0.000 2.425 111 A HA -0.015 4.302 4.320 -0.004 0.000 0.242 111 A C 1.069 178.668 177.584 0.024 0.000 1.077 111 A CA -0.117 51.941 52.037 0.035 0.000 0.781 111 A CB 0.611 19.637 19.000 0.043 0.000 1.020 111 A HN 0.185 nan 8.150 nan 0.000 0.494 112 E N 0.561 120.778 120.200 0.028 0.000 2.072 112 E HA -0.083 4.265 4.350 -0.004 0.000 0.190 112 E C 0.376 176.967 176.600 -0.015 0.000 0.982 112 E CA 0.639 57.048 56.400 0.016 0.000 0.803 112 E CB 0.066 29.785 29.700 0.032 0.000 0.755 112 E HN 0.491 nan 8.360 nan 0.000 0.453 113 K N 1.414 121.792 120.400 -0.037 0.000 2.249 113 K HA 0.114 4.431 4.320 -0.004 0.000 0.280 113 K C -0.685 175.852 176.600 -0.104 0.000 1.033 113 K CA 0.120 56.322 56.287 -0.141 0.000 0.946 113 K CB 1.153 33.451 32.500 -0.337 0.000 1.005 113 K HN 0.068 nan 8.250 nan 0.000 0.469 114 Q N 2.542 122.277 119.800 -0.108 0.000 2.263 114 Q HA 0.260 4.598 4.340 -0.004 0.000 0.266 114 Q C -1.288 174.677 176.000 -0.058 0.000 1.002 114 Q CA -0.587 55.183 55.803 -0.054 0.000 0.790 114 Q CB 2.229 30.956 28.738 -0.019 0.000 1.272 114 Q HN 0.554 nan 8.270 nan 0.000 0.435 115 D N 2.067 122.448 120.400 -0.032 0.000 2.198 115 D HA 0.097 4.735 4.640 -0.004 0.000 0.245 115 D C 0.448 176.770 176.300 0.036 0.000 1.079 115 D CA -0.350 53.645 54.000 -0.010 0.000 0.854 115 D CB 1.235 42.034 40.800 -0.001 0.000 1.148 115 D HN 0.408 nan 8.370 nan 0.000 0.456 116 N N 1.936 120.665 118.700 0.049 0.000 3.091 116 N HA -0.031 4.707 4.740 -0.004 0.000 0.301 116 N C 0.929 176.540 175.510 0.168 0.000 1.325 116 N CA -0.231 52.883 53.050 0.107 0.000 1.143 116 N CB 0.076 38.601 38.487 0.063 0.000 1.450 116 N HN 0.081 nan 8.380 nan 0.000 0.542 117 V N 0.240 120.230 119.914 0.126 0.000 2.324 117 V HA -0.211 3.906 4.120 -0.004 0.000 0.250 117 V C 2.556 178.733 176.094 0.138 0.000 1.060 117 V CA 2.317 64.688 62.300 0.119 0.000 1.042 117 V CB -1.132 30.746 31.823 0.091 0.000 0.650 117 V HN 0.589 nan 8.190 nan 0.000 0.450 118 G N -1.062 107.834 108.800 0.159 0.000 2.422 118 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.218 118 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.218 118 G C 1.555 176.466 174.900 0.017 0.000 1.146 118 G CA 0.924 46.123 45.100 0.164 0.000 0.769 118 G HN 0.506 nan 8.290 nan 0.000 0.547 119 F N 1.460 121.339 119.950 -0.119 0.000 2.134 119 F HA 0.028 4.553 4.527 -0.003 0.000 0.299 119 F C 2.619 178.388 175.800 -0.052 0.000 1.097 119 F CA 1.753 59.525 58.000 -0.380 0.000 1.264 119 F CB 0.041 38.993 39.000 -0.081 0.000 1.001 119 F HN 0.040 nan 8.300 nan 0.000 0.479 120 K N 0.069 120.601 120.400 0.220 0.000 2.217 120 K HA -0.045 4.273 4.320 -0.004 0.000 0.202 120 K C 2.006 178.717 176.600 0.185 0.000 1.051 120 K CA 1.196 57.614 56.287 0.218 0.000 0.952 120 K CB -0.163 32.432 32.500 0.158 0.000 0.736 120 K HN 0.358 nan 8.250 nan 0.000 0.453 121 L N 1.305 122.591 121.223 0.105 0.000 2.240 121 L HA -0.095 4.243 4.340 -0.004 0.000 0.211 121 L C 2.316 179.256 176.870 0.116 0.000 1.106 121 L CA 0.804 55.715 54.840 0.119 0.000 0.793 121 L CB -0.297 41.850 42.059 0.148 0.000 0.927 121 L HN 0.186 nan 8.230 nan 0.000 0.446 122 K N 0.091 120.445 120.400 -0.076 0.000 2.281 122 K HA -0.186 4.132 4.320 -0.004 0.000 0.203 122 K C 1.729 178.198 176.600 -0.218 0.000 1.046 122 K CA 1.542 57.699 56.287 -0.218 0.000 0.938 122 K CB -0.459 31.673 32.500 -0.614 0.000 0.737 122 K HN 0.093 nan 8.250 nan 0.000 0.458 123 F N 0.504 120.357 119.950 -0.162 0.000 2.408 123 F HA -0.034 4.491 4.527 -0.004 0.000 0.300 123 F C 1.878 177.677 175.800 -0.003 0.000 1.090 123 F CA 0.626 58.559 58.000 -0.113 0.000 1.427 123 F CB -0.338 38.592 39.000 -0.117 0.000 1.070 123 F HN 0.018 nan 8.300 nan 0.000 0.549 124 F N 0.779 120.766 119.950 0.061 0.000 2.269 124 F HA -0.124 4.401 4.527 -0.005 0.000 0.301 124 F C 2.201 177.999 175.800 -0.002 0.000 1.082 124 F CA 0.956 58.973 58.000 0.028 0.000 1.360 124 F CB -0.452 38.558 39.000 0.017 0.000 1.041 124 F HN -0.079 nan 8.300 nan 0.000 0.512 125 A N -0.560 122.228 122.820 -0.055 0.000 2.167 125 A HA -0.023 4.295 4.320 -0.004 0.000 0.214 125 A C 0.910 178.395 177.584 -0.165 0.000 1.151 125 A CA 1.001 52.957 52.037 -0.135 0.000 0.735 125 A CB -0.607 18.361 19.000 -0.053 0.000 0.802 125 A HN 0.453 nan 8.150 nan 0.000 0.467 126 D N -3.464 116.852 120.400 -0.141 0.000 2.746 126 D HA -0.121 4.516 4.640 -0.004 0.000 0.236 126 D C 0.899 177.141 176.300 -0.096 0.000 1.129 126 D CA 1.888 55.822 54.000 -0.110 0.000 0.691 126 D CB -1.479 39.234 40.800 -0.144 0.000 1.077 126 D HN 1.348 nan 8.370 nan 0.000 0.432 127 G N -1.228 107.505 108.800 -0.112 0.000 2.238 127 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.217 127 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.217 127 G C 0.908 175.756 174.900 -0.087 0.000 0.996 127 G CA 0.456 45.499 45.100 -0.094 0.000 0.632 127 G HN 0.336 nan 8.290 nan 0.000 0.503 128 M N 1.555 121.103 119.600 -0.088 0.000 2.495 128 M HA 0.290 4.768 4.480 -0.004 0.000 0.237 128 M C 0.651 176.919 176.300 -0.054 0.000 1.131 128 M CA 0.106 55.367 55.300 -0.064 0.000 1.032 128 M CB -0.520 32.044 32.600 -0.059 0.000 1.513 128 M HN 0.463 nan 8.290 nan 0.000 0.488 129 E N 1.302 121.455 120.200 -0.078 0.000 2.418 129 E HA 0.221 4.568 4.350 -0.004 0.000 0.261 129 E C 0.023 176.610 176.600 -0.022 0.000 1.070 129 E CA 0.098 56.465 56.400 -0.055 0.000 0.931 129 E CB 0.357 29.979 29.700 -0.130 0.000 0.954 129 E HN 0.139 nan 8.360 nan 0.000 0.439 130 S N 0.690 116.401 115.700 0.019 0.000 2.704 130 S HA 0.528 4.996 4.470 -0.004 0.000 0.296 130 S C -0.829 173.797 174.600 0.044 0.000 1.138 130 S CA -1.108 57.103 58.200 0.018 0.000 0.875 130 S CB 1.613 64.812 63.200 -0.002 0.000 1.151 130 S HN 0.588 nan 8.310 nan 0.000 0.500 131 E N 0.170 120.361 120.200 -0.015 0.000 2.246 131 E HA 0.570 4.918 4.350 -0.004 0.000 0.266 131 E C -1.316 175.215 176.600 -0.114 0.000 0.880 131 E CA -0.271 56.056 56.400 -0.121 0.000 0.762 131 E CB 1.969 31.589 29.700 -0.133 0.000 1.180 131 E HN 0.607 nan 8.360 nan 0.000 0.416 132 T N 2.257 116.724 114.554 -0.145 0.000 2.742 132 T HA 0.380 4.728 4.350 -0.004 0.000 0.282 132 T C -1.546 173.096 174.700 -0.098 0.000 1.025 132 T CA -0.521 61.524 62.100 -0.092 0.000 1.020 132 T CB 1.770 70.602 68.868 -0.059 0.000 1.317 132 T HN 0.463 nan 8.240 nan 0.000 0.538 133 Q N 1.552 121.319 119.800 -0.054 0.000 2.303 133 Q HA 0.617 4.954 4.340 -0.004 0.000 0.267 133 Q C -1.808 174.188 176.000 -0.006 0.000 1.011 133 Q CA -0.460 55.321 55.803 -0.036 0.000 0.740 133 Q CB 0.907 29.625 28.738 -0.034 0.000 1.250 133 Q HN 0.589 nan 8.270 nan 0.000 0.458 134 I N 3.651 124.237 120.570 0.026 0.000 2.355 134 I HA 0.509 4.676 4.170 -0.004 0.000 0.288 134 I C 0.171 176.292 176.117 0.007 0.000 0.999 134 I CA -0.218 61.107 61.300 0.043 0.000 1.163 134 I CB 1.810 39.897 38.000 0.145 0.000 1.316 134 I HN 0.900 nan 8.210 nan 0.000 0.454 135 A N 5.111 127.918 122.820 -0.022 0.000 2.610 135 A HA -0.035 4.283 4.320 -0.004 0.000 0.299 135 A C 1.594 179.164 177.584 -0.023 0.000 1.487 135 A CA 0.921 52.934 52.037 -0.039 0.000 0.743 135 A CB -1.868 17.083 19.000 -0.082 0.000 1.070 135 A HN 1.831 nan 8.150 nan 0.000 0.439 136 G N -1.608 107.184 108.800 -0.013 0.000 2.245 136 G HA2 -0.341 3.617 3.960 -0.004 0.000 0.264 136 G HA3 -0.341 3.617 3.960 -0.004 0.000 0.264 136 G C 0.342 175.241 174.900 -0.001 0.000 0.985 136 G CA 1.002 46.097 45.100 -0.008 0.000 0.625 136 G HN 1.237 nan 8.290 nan 0.000 0.536 137 R N 0.657 121.164 120.500 0.012 0.000 2.357 137 R HA 0.429 4.766 4.340 -0.004 0.000 0.296 137 R C 0.400 176.705 176.300 0.010 0.000 1.052 137 R CA -0.447 55.674 56.100 0.035 0.000 0.988 137 R CB 0.925 31.284 30.300 0.098 0.000 1.025 137 R HN 0.238 nan 8.270 nan 0.000 0.469 138 K N 2.829 123.218 120.400 -0.019 0.000 2.316 138 K HA 0.200 4.518 4.320 -0.004 0.000 0.289 138 K C -1.030 175.475 176.600 -0.158 0.000 1.070 138 K CA -0.210 56.016 56.287 -0.101 0.000 0.928 138 K CB 0.656 33.094 32.500 -0.103 0.000 1.039 138 K HN 0.262 nan 8.250 nan 0.000 0.480 139 V N 5.254 125.026 119.914 -0.237 0.000 2.735 139 V HA 0.321 4.439 4.120 -0.004 0.000 0.310 139 V C -1.225 174.639 176.094 -0.383 0.000 1.061 139 V CA -0.949 61.209 62.300 -0.237 0.000 0.913 139 V CB 1.482 33.235 31.823 -0.117 0.000 1.005 139 V HN 0.604 nan 8.190 nan 0.000 0.428 140 Y N 2.210 122.448 120.300 -0.104 0.000 2.330 140 Y HA 0.467 5.014 4.550 -0.005 0.000 0.336 140 Y C 0.526 176.344 175.900 -0.137 0.000 1.036 140 Y CA -0.574 57.465 58.100 -0.101 0.000 1.125 140 Y CB 1.414 39.820 38.460 -0.090 0.000 1.194 140 Y HN 0.408 nan 8.280 nan 0.000 0.469 141 K N 2.877 123.306 120.400 0.049 0.000 2.248 141 K HA 0.509 4.827 4.320 -0.004 0.000 0.281 141 K C -1.265 175.368 176.600 0.056 0.000 1.054 141 K CA -0.502 55.792 56.287 0.011 0.000 0.903 141 K CB 1.073 33.572 32.500 -0.001 0.000 1.077 141 K HN 0.386 nan 8.250 nan 0.000 0.474 142 V N 6.450 126.421 119.914 0.095 0.000 2.284 142 V HA 0.197 4.314 4.120 -0.004 0.000 0.274 142 V C -2.348 173.839 176.094 0.156 0.000 1.023 142 V CA -2.268 60.124 62.300 0.153 0.000 0.808 142 V CB 1.084 33.084 31.823 0.295 0.000 1.035 142 V HN 0.651 nan 8.190 nan 0.000 0.445 143 P HA 0.208 nan 4.420 nan 0.000 0.262 143 P C -0.268 177.078 177.300 0.076 0.000 1.199 143 P CA 0.639 63.775 63.100 0.059 0.000 0.763 143 P CB 0.304 32.012 31.700 0.013 0.000 0.790 144 I N -1.157 119.465 120.570 0.088 0.000 3.343 144 I HA 0.399 4.567 4.170 -0.004 0.000 0.315 144 I C 1.271 177.413 176.117 0.042 0.000 1.153 144 I CA -1.343 60.011 61.300 0.089 0.000 0.952 144 I CB 1.174 39.255 38.000 0.134 0.000 1.287 144 I HN 0.058 nan 8.210 nan 0.000 0.472 145 M N 0.599 120.217 119.600 0.030 0.000 2.144 145 M HA -0.182 4.295 4.480 -0.004 0.000 0.260 145 M C 1.920 178.215 176.300 -0.008 0.000 1.067 145 M CA 2.601 57.904 55.300 0.004 0.000 1.095 145 M CB -0.646 31.953 32.600 -0.002 0.000 1.365 145 M HN 0.820 nan 8.290 nan 0.000 0.406 146 E N -0.216 119.976 120.200 -0.013 0.000 2.285 146 E HA 0.187 4.534 4.350 -0.004 0.000 0.194 146 E C 1.117 177.708 176.600 -0.014 0.000 0.997 146 E CA 0.739 57.120 56.400 -0.032 0.000 0.845 146 E CB 0.199 29.864 29.700 -0.057 0.000 0.782 146 E HN 0.478 nan 8.360 nan 0.000 0.491 147 G N 0.276 109.082 108.800 0.009 0.000 2.366 147 G HA2 -0.040 3.918 3.960 -0.004 0.000 0.190 147 G HA3 -0.040 3.918 3.960 -0.004 0.000 0.190 147 G C -1.815 173.113 174.900 0.046 0.000 1.299 147 G CA -0.323 44.788 45.100 0.019 0.000 1.056 147 G HN 0.088 nan 8.290 nan 0.000 0.468 148 D N 0.616 121.047 120.400 0.052 0.000 2.233 148 D HA 0.530 5.168 4.640 -0.004 0.000 0.240 148 D C -1.014 175.358 176.300 0.121 0.000 1.074 148 D CA -0.098 53.945 54.000 0.073 0.000 0.838 148 D CB 1.914 42.734 40.800 0.032 0.000 1.124 148 D HN 0.250 nan 8.370 nan 0.000 0.475 149 F N 3.265 123.212 119.950 -0.005 0.000 2.420 149 F HA 0.282 4.806 4.527 -0.004 0.000 0.352 149 F C -1.094 174.686 175.800 -0.034 0.000 1.108 149 F CA -0.707 57.279 58.000 -0.023 0.000 1.162 149 F CB 0.453 39.443 39.000 -0.016 0.000 1.118 149 F HN 0.077 nan 8.300 nan 0.000 0.510 150 L N 6.260 127.076 121.223 -0.677 0.000 2.282 150 L HA 0.693 5.031 4.340 -0.004 0.000 0.288 150 L C -0.407 175.818 176.870 -1.076 0.000 1.033 150 L CA -0.801 53.641 54.840 -0.662 0.000 0.807 150 L CB 1.064 42.892 42.059 -0.386 0.000 1.209 150 L HN 0.773 nan 8.230 nan 0.000 0.423 151 A N 3.084 125.471 122.820 -0.723 0.000 2.385 151 A HA 0.505 4.823 4.320 -0.004 0.000 0.290 151 A C -0.283 177.164 177.584 -0.227 0.000 1.094 151 A CA -0.639 51.068 52.037 -0.549 0.000 0.729 151 A CB 0.694 19.475 19.000 -0.366 0.000 1.194 151 A HN 0.686 nan 8.150 nan 0.000 0.442 152 E N 1.670 121.722 120.200 -0.246 0.000 2.436 152 E HA -0.046 4.302 4.350 -0.004 0.000 0.262 152 E C 1.015 177.674 176.600 0.098 0.000 1.063 152 E CA 0.481 56.856 56.400 -0.041 0.000 0.944 152 E CB 0.561 30.286 29.700 0.041 0.000 0.950 152 E HN 0.754 nan 8.360 nan 0.000 0.444 153 E N 2.810 123.102 120.200 0.154 0.000 2.058 153 E HA -0.217 4.131 4.350 -0.004 0.000 0.194 153 E C -0.131 176.602 176.600 0.221 0.000 0.997 153 E CA 1.054 57.648 56.400 0.323 0.000 0.801 153 E CB 0.201 30.069 29.700 0.281 0.000 0.746 153 E HN 0.377 nan 8.360 nan 0.000 0.450 154 N N -0.348 118.435 118.700 0.137 0.000 2.335 154 N HA 0.384 5.122 4.740 -0.004 0.000 0.304 154 N C -1.156 174.405 175.510 0.086 0.000 1.135 154 N CA -0.476 52.634 53.050 0.100 0.000 0.817 154 N CB 1.830 40.360 38.487 0.072 0.000 1.294 154 N HN -0.008 nan 8.380 nan 0.000 0.497 155 I N 0.538 121.151 120.570 0.072 0.000 2.418 155 I HA 0.351 4.519 4.170 -0.004 0.000 0.287 155 I C 0.909 177.058 176.117 0.052 0.000 1.008 155 I CA -0.651 60.692 61.300 0.071 0.000 1.104 155 I CB 1.777 39.822 38.000 0.074 0.000 1.264 155 I HN 0.416 nan 8.210 nan 0.000 0.438 156 G N 4.303 113.138 108.800 0.058 0.000 2.569 156 G HA2 0.676 4.634 3.960 -0.004 0.000 0.249 156 G HA3 0.676 4.634 3.960 -0.004 0.000 0.249 156 G C -0.723 174.210 174.900 0.055 0.000 1.216 156 G CA -0.135 44.991 45.100 0.043 0.000 0.845 156 G HN 0.782 nan 8.290 nan 0.000 0.568 157 A N 0.230 123.080 122.820 0.049 0.000 2.572 157 A HA 0.797 5.114 4.320 -0.004 0.000 0.295 157 A C -0.633 177.058 177.584 0.179 0.000 1.072 157 A CA -0.591 51.519 52.037 0.122 0.000 0.691 157 A CB 1.464 20.555 19.000 0.151 0.000 1.291 157 A HN 1.495 nan 8.150 nan 0.000 0.404 158 I N -2.088 118.619 120.570 0.228 0.000 3.264 158 I HA 0.872 5.040 4.170 -0.004 0.000 0.315 158 I C 0.128 176.363 176.117 0.197 0.000 1.154 158 I CA -1.126 60.308 61.300 0.223 0.000 0.962 158 I CB 1.964 40.040 38.000 0.127 0.000 1.265 158 I HN 0.833 nan 8.210 nan 0.000 0.463 159 A N 1.429 124.334 122.820 0.141 0.000 2.376 159 A HA 0.770 5.087 4.320 -0.004 0.000 0.298 159 A C 0.270 177.900 177.584 0.078 0.000 1.271 159 A CA 0.357 52.438 52.037 0.072 0.000 0.926 159 A CB -1.109 17.936 19.000 0.074 0.000 1.141 159 A HN 1.129 nan 8.150 nan 0.000 0.539 160 G N 1.023 109.859 108.800 0.061 0.000 2.990 160 G HA2 0.671 4.629 3.960 -0.004 0.000 0.208 160 G HA3 0.671 4.629 3.960 -0.004 0.000 0.208 160 G C -0.598 174.301 174.900 -0.002 0.000 1.334 160 G CA -0.740 44.375 45.100 0.025 0.000 1.024 160 G HN 0.656 nan 8.290 nan 0.000 0.574 161 I N 0.385 120.928 120.570 -0.044 0.000 2.534 161 I HA 0.572 4.740 4.170 -0.004 0.000 0.288 161 I C -0.173 175.968 176.117 0.040 0.000 1.077 161 I CA -0.788 60.465 61.300 -0.078 0.000 1.051 161 I CB 2.205 40.041 38.000 -0.274 0.000 1.234 161 I HN 0.557 nan 8.210 nan 0.000 0.425 162 A N 3.758 126.674 122.820 0.160 0.000 2.350 162 A HA 0.835 5.152 4.320 -0.004 0.000 0.324 162 A C 0.659 178.424 177.584 0.302 0.000 1.118 162 A CA 0.116 52.256 52.037 0.172 0.000 0.783 162 A CB 1.343 20.421 19.000 0.131 0.000 1.236 162 A HN 1.245 nan 8.150 nan 0.000 0.457 163 G N 0.954 109.894 108.800 0.234 0.000 2.163 163 G HA2 0.089 4.047 3.960 -0.004 0.000 0.213 163 G HA3 0.089 4.047 3.960 -0.004 0.000 0.213 163 G C 0.823 175.885 174.900 0.269 0.000 0.991 163 G CA 0.229 45.519 45.100 0.317 0.000 0.653 163 G HN 1.937 nan 8.290 nan 0.000 0.518 164 G N 0.260 109.145 108.800 0.141 0.000 2.414 164 G HA2 0.546 4.503 3.960 -0.004 0.000 0.236 164 G HA3 0.546 4.503 3.960 -0.004 0.000 0.236 164 G C 0.049 174.976 174.900 0.046 0.000 1.293 164 G CA 0.892 45.999 45.100 0.012 0.000 0.869 164 G HN 1.799 nan 8.290 nan 0.000 0.556 165 N N -0.756 118.007 118.700 0.106 0.000 3.127 165 N HA 0.681 5.419 4.740 -0.004 0.000 0.239 165 N C -1.019 174.649 175.510 0.264 0.000 1.407 165 N CA -1.082 52.024 53.050 0.093 0.000 0.891 165 N CB 1.301 39.839 38.487 0.086 0.000 1.447 165 N HN 0.704 nan 8.380 nan 0.000 0.507 166 F N -2.466 117.586 119.950 0.170 0.000 2.631 166 F HA 0.802 5.327 4.527 -0.004 0.000 0.308 166 F C -1.865 174.162 175.800 0.378 0.000 1.097 166 F CA -1.285 56.870 58.000 0.260 0.000 0.952 166 F CB 1.059 40.173 39.000 0.191 0.000 1.307 166 F HN 0.296 nan 8.300 nan 0.000 0.450 167 F N 2.420 122.501 119.950 0.218 0.000 2.425 167 F HA 0.690 5.215 4.527 -0.004 0.000 0.331 167 F C -0.087 175.923 175.800 0.350 0.000 1.085 167 F CA -1.842 56.230 58.000 0.120 0.000 1.028 167 F CB 1.746 40.804 39.000 0.097 0.000 1.177 167 F HN 0.363 nan 8.300 nan 0.000 0.487 168 I N 3.769 124.545 120.570 0.344 0.000 2.411 168 I HA 0.258 4.425 4.170 -0.004 0.000 0.284 168 I C -1.190 175.103 176.117 0.293 0.000 1.012 168 I CA -0.513 61.022 61.300 0.390 0.000 1.119 168 I CB 0.998 39.177 38.000 0.298 0.000 1.261 168 I HN 0.235 nan 8.210 nan 0.000 0.448 169 F N 4.094 124.150 119.950 0.176 0.000 2.411 169 F HA 0.666 5.190 4.527 -0.004 0.000 0.350 169 F C 0.956 176.821 175.800 0.109 0.000 1.114 169 F CA -0.614 57.468 58.000 0.137 0.000 1.135 169 F CB 1.549 40.633 39.000 0.139 0.000 1.120 169 F HN 0.379 nan 8.300 nan 0.000 0.495 170 G N 1.532 110.466 108.800 0.223 0.000 2.533 170 G HA2 0.356 4.314 3.960 -0.004 0.000 0.304 170 G HA3 0.356 4.314 3.960 -0.004 0.000 0.304 170 G C -0.082 174.894 174.900 0.127 0.000 1.263 170 G CA -0.794 44.405 45.100 0.165 0.000 0.964 170 G HN 0.517 nan 8.290 nan 0.000 0.479 171 D N -0.962 119.498 120.400 0.101 0.000 2.264 171 D HA -0.035 4.603 4.640 -0.004 0.000 0.208 171 D C 1.243 177.580 176.300 0.063 0.000 0.966 171 D CA 1.187 55.233 54.000 0.076 0.000 0.864 171 D CB 0.014 40.851 40.800 0.060 0.000 0.933 171 D HN 0.478 nan 8.370 nan 0.000 0.499 172 S N -2.411 113.330 115.700 0.067 0.000 2.618 172 S HA 0.293 4.761 4.470 -0.004 0.000 0.277 172 S C 0.655 175.302 174.600 0.079 0.000 1.138 172 S CA -0.784 57.452 58.200 0.059 0.000 0.844 172 S CB 2.259 65.490 63.200 0.052 0.000 1.127 172 S HN -0.015 nan 8.310 nan 0.000 0.474 173 Q N -0.211 119.635 119.800 0.077 0.000 2.061 173 Q HA -0.131 4.206 4.340 -0.004 0.000 0.204 173 Q C 1.380 177.489 176.000 0.181 0.000 0.984 173 Q CA 1.779 57.662 55.803 0.134 0.000 0.846 173 Q CB -0.250 28.553 28.738 0.108 0.000 0.902 173 Q HN 0.754 nan 8.270 nan 0.000 0.421 174 M N -0.518 119.143 119.600 0.103 0.000 2.394 174 M HA -0.055 4.423 4.480 -0.004 0.000 0.264 174 M C 1.987 178.323 176.300 0.059 0.000 1.073 174 M CA 1.142 56.482 55.300 0.066 0.000 1.111 174 M CB -0.922 31.701 32.600 0.039 0.000 1.401 174 M HN 0.159 nan 8.290 nan 0.000 0.448 175 T N 1.290 115.890 114.554 0.076 0.000 2.674 175 T HA -0.053 4.294 4.350 -0.004 0.000 0.265 175 T C 1.931 176.691 174.700 0.100 0.000 1.039 175 T CA 1.772 63.918 62.100 0.076 0.000 1.150 175 T CB -0.225 68.690 68.868 0.079 0.000 0.864 175 T HN 0.469 nan 8.240 nan 0.000 0.427 176 A N 1.071 123.984 122.820 0.156 0.000 1.930 176 A HA 0.022 4.340 4.320 -0.004 0.000 0.217 176 A C 2.219 179.905 177.584 0.171 0.000 1.175 176 A CA 1.118 53.292 52.037 0.229 0.000 0.627 176 A CB -0.730 18.455 19.000 0.308 0.000 0.815 176 A HN 0.388 nan 8.150 nan 0.000 0.443 177 L N -0.201 121.048 121.223 0.043 0.000 2.056 177 L HA -0.078 4.259 4.340 -0.004 0.000 0.207 177 L C 2.395 179.152 176.870 -0.188 0.000 1.078 177 L CA 2.739 57.353 54.840 -0.376 0.000 0.749 177 L CB -1.143 40.693 42.059 -0.373 0.000 0.901 177 L HN 0.354 nan 8.230 nan 0.000 0.433 178 T N -0.151 114.364 114.554 -0.065 0.000 2.788 178 T HA -0.112 4.236 4.350 -0.004 0.000 0.268 178 T C 1.907 176.603 174.700 -0.007 0.000 1.044 178 T CA 1.187 63.267 62.100 -0.034 0.000 1.139 178 T CB -0.442 68.424 68.868 -0.003 0.000 0.867 178 T HN 0.506 nan 8.240 nan 0.000 0.454 179 A N 1.434 124.270 122.820 0.025 0.000 1.902 179 A HA 0.177 4.495 4.320 -0.004 0.000 0.217 179 A C 2.634 180.262 177.584 0.074 0.000 1.181 179 A CA 1.748 53.826 52.037 0.068 0.000 0.623 179 A CB -1.041 18.027 19.000 0.114 0.000 0.818 179 A HN 0.501 nan 8.150 nan 0.000 0.443 180 A N -0.351 122.477 122.820 0.014 0.000 1.898 180 A HA -0.169 4.149 4.320 -0.004 0.000 0.216 180 A C 2.040 179.599 177.584 -0.042 0.000 1.181 180 A CA 1.766 53.784 52.037 -0.032 0.000 0.620 180 A CB -0.546 18.349 19.000 -0.175 0.000 0.819 180 A HN 0.676 nan 8.150 nan 0.000 0.442 181 E N -0.030 120.127 120.200 -0.072 0.000 2.051 181 E HA -0.154 4.193 4.350 -0.004 0.000 0.192 181 E C 2.132 178.728 176.600 -0.007 0.000 0.991 181 E CA 1.152 57.520 56.400 -0.053 0.000 0.799 181 E CB -0.274 29.388 29.700 -0.064 0.000 0.748 181 E HN 0.520 nan 8.360 nan 0.000 0.449 182 A N 1.189 124.016 122.820 0.012 0.000 1.902 182 A HA -0.102 4.216 4.320 -0.004 0.000 0.217 182 A C 2.403 180.021 177.584 0.058 0.000 1.181 182 A CA 1.862 53.918 52.037 0.032 0.000 0.623 182 A CB -0.793 18.229 19.000 0.037 0.000 0.818 182 A HN 0.431 nan 8.150 nan 0.000 0.443 183 A N -0.622 122.256 122.820 0.097 0.000 1.902 183 A HA -0.010 4.308 4.320 -0.004 0.000 0.217 183 A C 2.228 179.881 177.584 0.116 0.000 1.181 183 A CA 1.808 53.943 52.037 0.163 0.000 0.623 183 A CB -0.927 18.275 19.000 0.337 0.000 0.818 183 A HN 0.393 nan 8.150 nan 0.000 0.443 184 V N 0.590 120.540 119.914 0.061 0.000 2.427 184 V HA -0.222 3.896 4.120 -0.004 0.000 0.248 184 V C 2.112 178.225 176.094 0.030 0.000 1.051 184 V CA 2.239 64.558 62.300 0.032 0.000 1.048 184 V CB -0.762 31.059 31.823 -0.003 0.000 0.666 184 V HN 0.493 nan 8.190 nan 0.000 0.456 185 D N -0.106 120.310 120.400 0.025 0.000 2.144 185 D HA -0.123 4.514 4.640 -0.004 0.000 0.199 185 D C 2.280 178.598 176.300 0.030 0.000 0.984 185 D CA 1.802 55.815 54.000 0.022 0.000 0.834 185 D CB -0.278 40.531 40.800 0.015 0.000 0.955 185 D HN 0.419 nan 8.370 nan 0.000 0.465 186 T N 0.946 115.524 114.554 0.041 0.000 2.737 186 T HA -0.025 4.323 4.350 -0.004 0.000 0.265 186 T C 2.244 176.969 174.700 0.043 0.000 1.038 186 T CA 0.468 62.594 62.100 0.042 0.000 1.144 186 T CB -0.117 68.783 68.868 0.053 0.000 0.866 186 T HN 0.157 nan 8.240 nan 0.000 0.434 187 I N 1.488 122.091 120.570 0.055 0.000 2.454 187 I HA -0.106 4.062 4.170 -0.004 0.000 0.254 187 I C 2.680 178.817 176.117 0.034 0.000 1.156 187 I CA 0.789 62.118 61.300 0.048 0.000 1.433 187 I CB -0.353 37.684 38.000 0.063 0.000 1.082 187 I HN 0.180 nan 8.210 nan 0.000 0.432 188 A N 0.229 123.069 122.820 0.033 0.000 2.206 188 A HA -0.090 4.227 4.320 -0.004 0.000 0.211 188 A C 1.968 179.572 177.584 0.033 0.000 1.158 188 A CA 0.832 52.888 52.037 0.032 0.000 0.761 188 A CB -0.447 18.570 19.000 0.029 0.000 0.801 188 A HN 0.453 nan 8.150 nan 0.000 0.473 189 E N -0.553 119.665 120.200 0.029 0.000 2.385 189 E HA 0.143 4.491 4.350 -0.004 0.000 0.194 189 E C -0.260 176.352 176.600 0.020 0.000 1.013 189 E CA -0.045 56.371 56.400 0.027 0.000 0.866 189 E CB 0.060 29.774 29.700 0.023 0.000 0.832 189 E HN 0.538 nan 8.360 nan 0.000 0.500 190 L N 1.844 123.076 121.223 0.015 0.000 2.289 190 L HA 0.253 4.591 4.340 -0.004 0.000 0.285 190 L C 0.306 177.168 176.870 -0.014 0.000 1.049 190 L CA -0.510 54.331 54.840 0.001 0.000 0.804 190 L CB 1.238 43.298 42.059 0.002 0.000 1.195 190 L HN 0.008 nan 8.230 nan 0.000 0.428 191 E N 1.481 121.661 120.200 -0.034 0.000 2.373 191 E HA 0.299 4.647 4.350 -0.004 0.000 0.267 191 E C 0.918 177.480 176.600 -0.063 0.000 1.032 191 E CA 0.895 57.252 56.400 -0.073 0.000 0.889 191 E CB 0.704 30.344 29.700 -0.099 0.000 0.984 191 E HN 0.776 nan 8.360 nan 0.000 0.425 192 G N 2.830 111.585 108.800 -0.075 0.000 2.194 192 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.236 192 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.236 192 G C 0.116 174.994 174.900 -0.036 0.000 0.987 192 G CA 0.300 45.367 45.100 -0.056 0.000 0.635 192 G HN 0.783 nan 8.290 nan 0.000 0.520 193 T N -0.818 113.720 114.554 -0.027 0.000 2.907 193 T HA 0.793 5.141 4.350 -0.004 0.000 0.292 193 T C -0.154 174.547 174.700 0.001 0.000 1.043 193 T CA -0.276 61.813 62.100 -0.018 0.000 1.003 193 T CB 2.771 71.625 68.868 -0.024 0.000 1.084 193 T HN 1.439 nan 8.240 nan 0.000 0.483 194 I N -1.481 119.092 120.570 0.005 0.000 3.145 194 I HA 0.859 5.027 4.170 -0.004 0.000 0.313 194 I C -0.748 175.380 176.117 0.018 0.000 1.122 194 I CA -1.229 60.081 61.300 0.017 0.000 0.987 194 I CB 2.748 40.760 38.000 0.020 0.000 1.236 194 I HN 0.803 nan 8.210 nan 0.000 0.453 195 T N -0.410 114.161 114.554 0.027 0.000 3.068 195 T HA 0.478 4.826 4.350 -0.004 0.000 0.364 195 T C -2.129 172.610 174.700 0.065 0.000 1.161 195 T CA -1.419 60.704 62.100 0.038 0.000 1.155 195 T CB 1.029 69.909 68.868 0.020 0.000 1.060 195 T HN 0.592 nan 8.240 nan 0.000 0.513 196 P HA 0.132 nan 4.420 nan 0.000 0.236 196 P C 0.248 177.551 177.300 0.006 0.000 1.177 196 P CA -0.172 62.951 63.100 0.038 0.000 0.773 196 P CB 0.076 31.782 31.700 0.010 0.000 0.878 197 F N 1.737 121.662 119.950 -0.041 0.000 2.399 197 F HA 0.280 4.805 4.527 -0.003 0.000 0.313 197 F C -1.532 174.250 175.800 -0.031 0.000 1.202 197 F CA -2.202 55.776 58.000 -0.037 0.000 1.192 197 F CB -0.722 38.248 39.000 -0.051 0.000 1.256 197 F HN -0.279 nan 8.300 nan 0.000 0.558 198 P HA 0.143 nan 4.420 nan 0.000 0.261 198 P C 0.251 177.575 177.300 0.040 0.000 1.203 198 P CA 0.966 64.089 63.100 0.038 0.000 0.767 198 P CB 0.088 31.811 31.700 0.039 0.000 0.785 199 G N 3.506 112.314 108.800 0.013 0.000 2.155 199 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.257 199 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.257 199 G C 0.899 175.799 174.900 -0.000 0.000 0.983 199 G CA 0.440 45.537 45.100 -0.005 0.000 0.676 199 G HN 1.002 nan 8.290 nan 0.000 0.528 200 G N -1.549 107.271 108.800 0.033 0.000 2.179 200 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.260 200 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.260 200 G C 0.209 175.123 174.900 0.024 0.000 0.977 200 G CA 0.563 45.685 45.100 0.036 0.000 0.641 200 G HN 1.455 nan 8.290 nan 0.000 0.533 201 I N 0.765 121.362 120.570 0.044 0.000 2.466 201 I HA 0.437 4.605 4.170 -0.004 0.000 0.289 201 I C 0.128 176.264 176.117 0.031 0.000 1.026 201 I CA -1.271 60.010 61.300 -0.031 0.000 1.078 201 I CB 2.333 40.261 38.000 -0.120 0.000 1.249 201 I HN -0.127 nan 8.210 nan 0.000 0.429 202 V N 5.752 125.564 119.914 -0.170 0.000 2.389 202 V HA 0.243 4.360 4.120 -0.004 0.000 0.264 202 V C 1.050 177.088 176.094 -0.093 0.000 1.049 202 V CA -0.042 62.062 62.300 -0.327 0.000 0.932 202 V CB 0.961 32.303 31.823 -0.802 0.000 1.011 202 V HN 0.978 nan 8.190 nan 0.000 0.475 203 A N 3.753 126.602 122.820 0.048 0.000 2.081 203 A HA 0.037 4.354 4.320 -0.004 0.000 0.214 203 A C 2.126 179.637 177.584 -0.123 0.000 1.158 203 A CA 1.116 53.184 52.037 0.050 0.000 0.724 203 A CB 0.001 19.105 19.000 0.172 0.000 0.826 203 A HN 0.834 nan 8.150 nan 0.000 0.463 204 S N -1.143 114.498 115.700 -0.098 0.000 2.370 204 S HA 0.456 4.924 4.470 -0.004 0.000 0.214 204 S C 1.319 175.830 174.600 -0.148 0.000 1.033 204 S CA 0.811 58.962 58.200 -0.082 0.000 0.941 204 S CB -1.106 62.105 63.200 0.017 0.000 0.886 204 S HN 1.979 nan 8.310 nan 0.000 0.521 205 G N 0.774 109.448 108.800 -0.209 0.000 2.846 205 G HA2 0.186 4.144 3.960 -0.004 0.000 0.660 205 G HA3 0.186 4.144 3.960 -0.004 0.000 0.660 205 G C -0.354 174.515 174.900 -0.053 0.000 1.464 205 G CA -0.202 44.775 45.100 -0.205 0.000 0.891 205 G HN 1.904 nan 8.290 nan 0.000 0.552 206 S N -1.059 114.644 115.700 0.005 0.000 2.552 206 S HA 0.758 5.225 4.470 -0.004 0.000 0.272 206 S C -0.616 174.057 174.600 0.122 0.000 1.150 206 S CA 0.004 58.249 58.200 0.076 0.000 0.849 206 S CB 1.928 65.187 63.200 0.098 0.000 1.113 206 S HN 1.648 nan 8.310 nan 0.000 0.458 207 K N 0.142 120.622 120.400 0.133 0.000 2.168 207 K HA 0.677 4.994 4.320 -0.004 0.000 0.239 207 K C 0.678 177.405 176.600 0.210 0.000 0.999 207 K CA -0.795 55.591 56.287 0.165 0.000 0.900 207 K CB 1.270 33.844 32.500 0.123 0.000 1.111 207 K HN 0.370 nan 8.250 nan 0.000 0.452 208 S N -0.617 115.246 115.700 0.272 0.000 2.474 208 S HA 0.046 4.513 4.470 -0.004 0.000 0.235 208 S C 0.668 175.339 174.600 0.119 0.000 0.997 208 S CA 1.040 59.381 58.200 0.235 0.000 0.949 208 S CB -0.314 63.053 63.200 0.277 0.000 0.766 208 S HN 0.748 nan 8.310 nan 0.000 0.517 209 G N -0.604 108.252 108.800 0.093 0.000 3.214 209 G HA2 0.736 4.694 3.960 -0.004 0.000 0.188 209 G HA3 0.736 4.694 3.960 -0.004 0.000 0.188 209 G C -1.513 173.399 174.900 0.019 0.000 1.126 209 G CA 0.063 45.191 45.100 0.048 0.000 0.796 209 G HN 0.474 nan 8.290 nan 0.000 0.631 210 A N -0.857 121.956 122.820 -0.011 0.000 2.517 210 A HA 0.618 4.936 4.320 -0.004 0.000 0.297 210 A C -0.055 177.489 177.584 -0.067 0.000 1.050 210 A CA -0.574 51.432 52.037 -0.050 0.000 0.694 210 A CB 1.371 20.315 19.000 -0.094 0.000 1.277 210 A HN 0.321 nan 8.150 nan 0.000 0.400 211 N N 0.590 119.236 118.700 -0.090 0.000 2.446 211 N HA -0.017 4.720 4.740 -0.004 0.000 0.179 211 N C 1.058 176.477 175.510 -0.151 0.000 1.054 211 N CA 1.325 54.317 53.050 -0.097 0.000 0.905 211 N CB 0.463 38.897 38.487 -0.087 0.000 0.973 211 N HN 0.781 nan 8.380 nan 0.000 0.448 212 K N -0.829 119.418 120.400 -0.255 0.000 2.638 212 K HA 0.113 4.430 4.320 -0.004 0.000 0.207 212 K C -0.582 175.817 176.600 -0.335 0.000 1.429 212 K CA -0.108 55.948 56.287 -0.385 0.000 0.957 212 K CB 0.292 32.355 32.500 -0.730 0.000 1.733 212 K HN -0.158 nan 8.250 nan 0.000 0.474 213 Y N 3.492 123.671 120.300 -0.202 0.000 2.632 213 Y HA 0.218 4.765 4.550 -0.004 0.000 0.336 213 Y C 0.585 176.097 175.900 -0.645 0.000 1.237 213 Y CA -0.335 57.446 58.100 -0.533 0.000 1.595 213 Y CB 0.514 38.513 38.460 -0.768 0.000 1.508 213 Y HN 0.023 nan 8.280 nan 0.000 0.480 214 K N 1.371 121.669 120.400 -0.170 0.000 2.504 214 K HA -0.075 4.242 4.320 -0.004 0.000 0.195 214 K C 0.832 177.424 176.600 -0.012 0.000 1.036 214 K CA 0.616 56.864 56.287 -0.065 0.000 0.984 214 K CB -0.228 32.294 32.500 0.035 0.000 0.788 214 K HN 0.681 nan 8.250 nan 0.000 0.488 215 F N -0.195 119.815 119.950 0.099 0.000 2.769 215 F HA 0.220 4.744 4.527 -0.004 0.000 0.304 215 F C 0.147 175.987 175.800 0.067 0.000 1.158 215 F CA -0.565 57.477 58.000 0.070 0.000 1.398 215 F CB -0.170 38.864 39.000 0.057 0.000 1.094 215 F HN -0.238 nan 8.300 nan 0.000 0.553 216 L N 2.202 123.319 121.223 -0.178 0.000 2.333 216 L HA 0.336 4.674 4.340 -0.004 0.000 0.280 216 L C 1.218 178.076 176.870 -0.020 0.000 1.004 216 L CA -1.048 53.741 54.840 -0.085 0.000 0.820 216 L CB 1.913 43.865 42.059 -0.178 0.000 1.247 216 L HN 0.255 nan 8.230 nan 0.000 0.416 217 K N 2.846 123.260 120.400 0.023 0.000 2.366 217 K HA 0.428 4.745 4.320 -0.004 0.000 0.198 217 K C 0.170 176.790 176.600 0.033 0.000 1.044 217 K CA 0.734 57.038 56.287 0.028 0.000 0.973 217 K CB 0.434 32.953 32.500 0.032 0.000 0.767 217 K HN 0.472 nan 8.250 nan 0.000 0.475 218 A N 1.010 123.852 122.820 0.036 0.000 2.517 218 A HA 0.484 4.801 4.320 -0.004 0.000 0.297 218 A C -0.726 176.889 177.584 0.051 0.000 1.050 218 A CA -0.646 51.425 52.037 0.058 0.000 0.694 218 A CB 1.557 20.601 19.000 0.073 0.000 1.277 218 A HN 0.310 nan 8.150 nan 0.000 0.400 219 T N -1.022 113.568 114.554 0.058 0.000 2.864 219 T HA 0.826 5.174 4.350 -0.004 0.000 0.289 219 T C 0.272 175.010 174.700 0.064 0.000 1.082 219 T CA -0.137 61.996 62.100 0.055 0.000 1.009 219 T CB 1.311 70.204 68.868 0.041 0.000 1.234 219 T HN 2.143 nan 8.240 nan 0.000 0.526 220 A N 1.263 124.118 122.820 0.058 0.000 2.524 220 A HA 0.249 4.567 4.320 -0.004 0.000 0.250 220 A C 0.490 178.115 177.584 0.067 0.000 1.078 220 A CA -0.263 51.806 52.037 0.054 0.000 0.761 220 A CB -1.012 18.014 19.000 0.042 0.000 1.012 220 A HN 0.910 nan 8.150 nan 0.000 0.500 221 N N 2.230 120.988 118.700 0.096 0.000 2.400 221 N HA 0.012 4.750 4.740 -0.004 0.000 0.267 221 N C 1.356 176.949 175.510 0.137 0.000 1.208 221 N CA -0.057 53.079 53.050 0.143 0.000 0.951 221 N CB 0.496 39.128 38.487 0.241 0.000 1.227 221 N HN 0.731 nan 8.380 nan 0.000 0.488 222 E N 4.349 124.592 120.200 0.071 0.000 2.401 222 E HA -0.225 4.123 4.350 -0.004 0.000 0.199 222 E C 0.701 177.308 176.600 0.010 0.000 1.023 222 E CA 1.050 57.471 56.400 0.035 0.000 0.859 222 E CB -0.060 29.645 29.700 0.008 0.000 0.780 222 E HN 0.666 nan 8.360 nan 0.000 0.523 223 R N -0.584 119.914 120.500 -0.003 0.000 2.236 223 R HA 0.085 4.423 4.340 -0.004 0.000 0.208 223 R C 0.706 176.813 176.300 -0.321 0.000 1.036 223 R CA 0.786 56.780 56.100 -0.175 0.000 1.001 223 R CB -0.076 30.061 30.300 -0.271 0.000 0.896 223 R HN 0.155 nan 8.270 nan 0.000 0.464 224 F N -1.056 118.902 119.950 0.014 0.000 2.735 224 F HA 0.219 4.744 4.527 -0.004 0.000 0.304 224 F C 0.001 175.757 175.800 -0.073 0.000 1.119 224 F CA -0.708 57.286 58.000 -0.009 0.000 1.280 224 F CB 0.776 39.796 39.000 0.033 0.000 0.994 224 F HN -0.145 nan 8.300 nan 0.000 0.520 225 C N 2.460 121.803 119.300 0.072 0.000 2.200 225 C HA 0.243 4.701 4.460 -0.004 0.000 0.328 225 C C -0.967 174.018 174.990 -0.009 0.000 1.148 225 C CA -1.224 57.800 59.018 0.010 0.000 1.624 225 C CB 0.438 28.184 27.740 0.010 0.000 2.167 225 C HN 0.217 nan 8.230 nan 0.000 0.484 226 P HA -0.115 nan 4.420 nan 0.000 0.218 226 P C 1.657 178.950 177.300 -0.012 0.000 1.149 226 P CA 1.369 64.459 63.100 -0.016 0.000 0.817 226 P CB 0.039 31.721 31.700 -0.031 0.000 0.785 227 S N -0.384 115.305 115.700 -0.018 0.000 2.547 227 S HA -0.083 4.385 4.470 -0.004 0.000 0.235 227 S C 1.416 176.013 174.600 -0.005 0.000 0.980 227 S CA 0.871 59.065 58.200 -0.010 0.000 0.941 227 S CB -1.284 61.908 63.200 -0.012 0.000 0.763 227 S HN 0.361 nan 8.310 nan 0.000 0.532 228 I N -2.202 118.365 120.570 -0.006 0.000 3.994 228 I HA 0.380 4.548 4.170 -0.004 0.000 0.323 228 I C 1.312 177.424 176.117 -0.009 0.000 1.501 228 I CA -0.661 60.636 61.300 -0.005 0.000 1.112 228 I CB 0.149 38.147 38.000 -0.003 0.000 1.254 228 I HN 0.087 nan 8.210 nan 0.000 0.495 229 K N 0.324 120.718 120.400 -0.009 0.000 2.280 229 K HA -0.122 4.196 4.320 -0.004 0.000 0.202 229 K C 0.631 177.223 176.600 -0.014 0.000 1.047 229 K CA 1.664 57.943 56.287 -0.014 0.000 0.942 229 K CB -0.206 32.291 32.500 -0.006 0.000 0.739 229 K HN 0.259 nan 8.250 nan 0.000 0.457 230 D N 1.894 122.289 120.400 -0.008 0.000 2.234 230 D HA -0.068 4.569 4.640 -0.004 0.000 0.205 230 D C 1.140 177.434 176.300 -0.010 0.000 0.962 230 D CA 1.033 55.029 54.000 -0.008 0.000 0.855 230 D CB 0.179 40.977 40.800 -0.004 0.000 0.951 230 D HN 0.508 nan 8.370 nan 0.000 0.500 231 K N 0.017 120.411 120.400 -0.010 0.000 2.410 231 K HA 0.184 4.502 4.320 -0.004 0.000 0.200 231 K C -0.058 176.533 176.600 -0.016 0.000 1.023 231 K CA -0.194 56.086 56.287 -0.011 0.000 1.149 231 K CB 0.971 33.466 32.500 -0.008 0.000 0.859 231 K HN -0.031 nan 8.250 nan 0.000 0.514 232 I N 1.953 122.510 120.570 -0.021 0.000 2.437 232 I HA 0.088 4.256 4.170 -0.004 0.000 0.279 232 I C 0.883 176.979 176.117 -0.035 0.000 1.028 232 I CA -0.295 60.987 61.300 -0.029 0.000 1.142 232 I CB 1.750 39.729 38.000 -0.034 0.000 1.266 232 I HN 0.093 nan 8.210 nan 0.000 0.461 233 E N 3.754 123.934 120.200 -0.032 0.000 2.482 233 E HA -0.058 4.290 4.350 -0.004 0.000 0.196 233 E C 0.404 176.979 176.600 -0.042 0.000 1.047 233 E CA 0.425 56.806 56.400 -0.032 0.000 0.869 233 E CB 0.189 29.873 29.700 -0.025 0.000 0.836 233 E HN 0.761 nan 8.360 nan 0.000 0.520 234 N N -0.635 118.034 118.700 -0.052 0.000 2.389 234 N HA 0.012 4.750 4.740 -0.004 0.000 0.260 234 N C -0.214 175.234 175.510 -0.104 0.000 1.191 234 N CA -0.283 52.726 53.050 -0.068 0.000 0.885 234 N CB 0.955 39.406 38.487 -0.059 0.000 1.162 234 N HN -0.216 nan 8.380 nan 0.000 0.512 235 T N 0.005 114.500 114.554 -0.098 0.000 2.930 235 T HA 0.004 4.351 4.350 -0.004 0.000 0.306 235 T C 0.873 175.472 174.700 -0.168 0.000 1.045 235 T CA 0.010 62.031 62.100 -0.132 0.000 1.134 235 T CB 0.727 69.549 68.868 -0.077 0.000 0.961 235 T HN 0.200 nan 8.240 nan 0.000 0.545 236 E N 3.045 123.068 120.200 -0.296 0.000 2.479 236 E HA 0.099 4.447 4.350 -0.004 0.000 0.193 236 E C 0.042 176.638 176.600 -0.007 0.000 1.049 236 E CA 0.043 56.275 56.400 -0.281 0.000 0.870 236 E CB 0.254 29.490 29.700 -0.773 0.000 0.944 236 E HN 0.516 nan 8.360 nan 0.000 0.492 237 I N 3.051 123.631 120.570 0.017 0.000 2.297 237 I HA 0.242 4.410 4.170 -0.004 0.000 0.291 237 I C -2.169 174.002 176.117 0.091 0.000 1.033 237 I CA -3.073 58.315 61.300 0.146 0.000 1.253 237 I CB 0.322 38.369 38.000 0.079 0.000 1.396 237 I HN -0.283 nan 8.210 nan 0.000 0.476 238 P HA 0.131 nan 4.420 nan 0.000 0.271 238 P C 0.678 178.012 177.300 0.056 0.000 1.233 238 P CA -0.178 62.957 63.100 0.059 0.000 0.789 238 P CB 0.847 32.578 31.700 0.052 0.000 0.951 239 A N 1.733 124.573 122.820 0.033 0.000 2.015 239 A HA -0.160 4.157 4.320 -0.004 0.000 0.219 239 A C 1.410 179.016 177.584 0.036 0.000 1.163 239 A CA 1.855 53.909 52.037 0.028 0.000 0.646 239 A CB -1.094 17.916 19.000 0.016 0.000 0.806 239 A HN 0.668 nan 8.150 nan 0.000 0.448 240 D N -0.876 119.550 120.400 0.043 0.000 2.328 240 D HA 0.125 4.762 4.640 -0.004 0.000 0.221 240 D C 0.009 176.351 176.300 0.070 0.000 1.072 240 D CA 0.024 54.052 54.000 0.047 0.000 0.850 240 D CB -0.312 40.511 40.800 0.038 0.000 0.922 240 D HN 0.121 nan 8.370 nan 0.000 0.516 241 V N 1.480 121.450 119.914 0.094 0.000 2.435 241 V HA 0.230 4.348 4.120 -0.004 0.000 0.290 241 V C 0.709 176.851 176.094 0.080 0.000 1.030 241 V CA -0.702 61.674 62.300 0.126 0.000 0.881 241 V CB 1.592 33.560 31.823 0.241 0.000 0.983 241 V HN 0.109 nan 8.190 nan 0.000 0.445 242 N N 2.661 121.395 118.700 0.056 0.000 2.171 242 N HA 0.397 5.134 4.740 -0.004 0.000 0.212 242 N C -0.004 175.495 175.510 -0.017 0.000 1.184 242 N CA 0.386 53.449 53.050 0.021 0.000 0.888 242 N CB 1.792 40.293 38.487 0.024 0.000 1.038 242 N HN 0.753 nan 8.380 nan 0.000 0.517 243 A N 0.401 123.200 122.820 -0.035 0.000 2.577 243 A HA 0.595 4.913 4.320 -0.004 0.000 0.297 243 A C -1.332 176.123 177.584 -0.215 0.000 1.060 243 A CA -0.408 51.543 52.037 -0.143 0.000 0.697 243 A CB 1.371 20.307 19.000 -0.107 0.000 1.281 243 A HN -0.136 nan 8.150 nan 0.000 0.402 244 V N 1.712 121.378 119.914 -0.413 0.000 2.656 244 V HA 0.626 4.744 4.120 -0.004 0.000 0.307 244 V C -1.345 174.346 176.094 -0.671 0.000 1.051 244 V CA -0.511 61.490 62.300 -0.498 0.000 0.893 244 V CB 1.538 32.992 31.823 -0.615 0.000 0.999 244 V HN 0.811 nan 8.190 nan 0.000 0.426 245 Y N 1.643 121.764 120.300 -0.298 0.000 2.485 245 Y HA 0.605 5.153 4.550 -0.004 0.000 0.345 245 Y C 0.150 175.750 175.900 -0.499 0.000 0.998 245 Y CA -0.732 57.163 58.100 -0.341 0.000 1.059 245 Y CB 2.033 40.369 38.460 -0.207 0.000 1.234 245 Y HN 0.691 nan 8.280 nan 0.000 0.461 246 E N 2.934 122.851 120.200 -0.473 0.000 2.212 246 E HA 0.566 4.914 4.350 -0.004 0.000 0.268 246 E C -1.573 174.725 176.600 -0.503 0.000 0.902 246 E CA -0.573 55.421 56.400 -0.677 0.000 0.779 246 E CB 1.228 30.303 29.700 -1.041 0.000 1.172 246 E HN 0.635 nan 8.360 nan 0.000 0.409 247 I N 4.471 124.680 120.570 -0.602 0.000 2.354 247 I HA 0.226 4.394 4.170 -0.004 0.000 0.286 247 I C -0.519 175.369 176.117 -0.383 0.000 1.007 247 I CA -0.935 60.058 61.300 -0.511 0.000 1.167 247 I CB 1.610 39.208 38.000 -0.671 0.000 1.320 247 I HN 0.320 nan 8.210 nan 0.000 0.458 248 V N 7.818 127.585 119.914 -0.245 0.000 2.546 248 V HA 0.394 4.511 4.120 -0.004 0.000 0.284 248 V C 0.150 176.226 176.094 -0.031 0.000 1.050 248 V CA -0.246 61.989 62.300 -0.109 0.000 0.981 248 V CB 1.690 33.471 31.823 -0.070 0.000 0.990 248 V HN 0.466 nan 8.190 nan 0.000 0.474 249 I N 4.565 125.128 120.570 -0.011 0.000 2.439 249 I HA 0.433 4.601 4.170 -0.004 0.000 0.285 249 I C -0.544 175.567 176.117 -0.010 0.000 1.021 249 I CA -0.530 60.761 61.300 -0.015 0.000 1.091 249 I CB 1.788 39.765 38.000 -0.039 0.000 1.242 249 I HN 0.525 nan 8.210 nan 0.000 0.439 250 N N 3.767 122.468 118.700 0.003 0.000 2.489 250 N HA 0.845 5.583 4.740 -0.004 0.000 0.284 250 N C -0.149 175.347 175.510 -0.024 0.000 1.158 250 N CA -0.455 52.594 53.050 -0.000 0.000 0.965 250 N CB 2.141 40.634 38.487 0.011 0.000 1.195 250 N HN 0.824 nan 8.380 nan 0.000 0.506 251 G N -0.876 107.906 108.800 -0.031 0.000 2.576 251 G HA2 0.323 4.281 3.960 -0.004 0.000 0.290 251 G HA3 0.323 4.281 3.960 -0.004 0.000 0.290 251 G C 0.186 175.068 174.900 -0.030 0.000 1.442 251 G CA -0.661 44.416 45.100 -0.038 0.000 0.792 251 G HN 0.396 nan 8.290 nan 0.000 0.491 252 L N -0.455 120.755 121.223 -0.022 0.000 2.072 252 L HA 0.198 4.536 4.340 -0.004 0.000 0.205 252 L C 1.100 177.966 176.870 -0.007 0.000 1.079 252 L CA 1.550 56.387 54.840 -0.006 0.000 0.752 252 L CB -0.336 41.720 42.059 -0.005 0.000 0.906 252 L HN 0.754 nan 8.230 nan 0.000 0.436 253 D N -3.070 117.322 120.400 -0.013 0.000 2.714 253 D HA 0.128 4.766 4.640 -0.004 0.000 0.278 253 D C 0.417 176.727 176.300 0.018 0.000 1.102 253 D CA -0.729 53.273 54.000 0.004 0.000 1.108 253 D CB 0.585 41.400 40.800 0.024 0.000 1.444 253 D HN -0.158 nan 8.370 nan 0.000 0.568 254 E N -0.766 119.485 120.200 0.086 0.000 2.107 254 E HA -0.111 4.237 4.350 -0.004 0.000 0.191 254 E C 1.189 177.897 176.600 0.181 0.000 0.982 254 E CA 0.887 57.433 56.400 0.244 0.000 0.809 254 E CB 0.077 29.942 29.700 0.275 0.000 0.756 254 E HN 0.455 nan 8.360 nan 0.000 0.459 255 E N 0.267 120.523 120.200 0.093 0.000 2.110 255 E HA -0.123 4.224 4.350 -0.004 0.000 0.193 255 E C 2.024 178.628 176.600 0.007 0.000 0.988 255 E CA 1.113 57.543 56.400 0.051 0.000 0.804 255 E CB 0.004 29.723 29.700 0.032 0.000 0.745 255 E HN -0.020 nan 8.360 nan 0.000 0.458 256 S N 0.188 115.882 115.700 -0.011 0.000 2.377 256 S HA -0.013 4.454 4.470 -0.004 0.000 0.223 256 S C 1.861 176.415 174.600 -0.076 0.000 1.030 256 S CA 0.496 58.674 58.200 -0.038 0.000 0.970 256 S CB -0.044 63.134 63.200 -0.037 0.000 0.830 256 S HN 0.185 nan 8.310 nan 0.000 0.473 257 I N 1.833 122.324 120.570 -0.132 0.000 2.226 257 I HA -0.190 3.977 4.170 -0.004 0.000 0.245 257 I C 2.178 178.134 176.117 -0.267 0.000 1.100 257 I CA 1.423 62.554 61.300 -0.281 0.000 1.374 257 I CB -0.759 36.871 38.000 -0.618 0.000 1.057 257 I HN 0.304 nan 8.210 nan 0.000 0.413 258 K N 1.038 121.335 120.400 -0.170 0.000 2.057 258 K HA -0.079 4.239 4.320 -0.004 0.000 0.206 258 K C 2.306 178.852 176.600 -0.091 0.000 1.050 258 K CA 1.417 57.649 56.287 -0.091 0.000 0.935 258 K CB -0.222 32.291 32.500 0.023 0.000 0.715 258 K HN 0.271 nan 8.250 nan 0.000 0.439 259 A N 1.451 124.233 122.820 -0.064 0.000 1.940 259 A HA -0.174 4.144 4.320 -0.004 0.000 0.219 259 A C 2.321 179.881 177.584 -0.040 0.000 1.176 259 A CA 2.029 54.036 52.037 -0.051 0.000 0.631 259 A CB -0.658 18.322 19.000 -0.032 0.000 0.814 259 A HN 0.357 nan 8.150 nan 0.000 0.446 260 A N -0.770 122.028 122.820 -0.036 0.000 1.897 260 A HA 0.012 4.330 4.320 -0.004 0.000 0.215 260 A C 2.241 179.858 177.584 0.055 0.000 1.181 260 A CA 1.541 53.583 52.037 0.008 0.000 0.620 260 A CB -0.487 18.513 19.000 0.001 0.000 0.821 260 A HN 0.503 nan 8.150 nan 0.000 0.443 261 M N -0.579 119.034 119.600 0.022 0.000 2.117 261 M HA -0.162 4.315 4.480 -0.004 0.000 0.262 261 M C 2.287 178.514 176.300 -0.123 0.000 1.065 261 M CA 2.086 57.419 55.300 0.055 0.000 1.114 261 M CB -0.319 32.296 32.600 0.025 0.000 1.361 261 M HN 0.476 nan 8.290 nan 0.000 0.408 262 K N 0.639 120.955 120.400 -0.139 0.000 2.001 262 K HA -0.121 4.196 4.320 -0.004 0.000 0.208 262 K C 2.008 178.600 176.600 -0.013 0.000 1.048 262 K CA 1.522 57.713 56.287 -0.160 0.000 0.932 262 K CB -0.125 32.225 32.500 -0.250 0.000 0.715 262 K HN 0.255 nan 8.250 nan 0.000 0.437 263 A N 0.703 123.516 122.820 -0.011 0.000 1.933 263 A HA -0.062 4.256 4.320 -0.004 0.000 0.218 263 A C 2.348 179.946 177.584 0.024 0.000 1.175 263 A CA 1.875 53.925 52.037 0.021 0.000 0.628 263 A CB -1.160 17.854 19.000 0.024 0.000 0.814 263 A HN 0.575 nan 8.150 nan 0.000 0.444 264 G N -0.152 108.666 108.800 0.030 0.000 2.402 264 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.216 264 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.216 264 G C 1.524 176.352 174.900 -0.120 0.000 1.162 264 G CA 1.070 46.239 45.100 0.115 0.000 0.777 264 G HN 0.466 nan 8.290 nan 0.000 0.539 265 I N 0.286 120.560 120.570 -0.493 0.000 2.252 265 I HA -0.108 4.060 4.170 -0.004 0.000 0.245 265 I C 2.684 178.724 176.117 -0.129 0.000 1.102 265 I CA 0.967 61.978 61.300 -0.482 0.000 1.385 265 I CB -0.031 37.760 38.000 -0.349 0.000 1.064 265 I HN 0.065 nan 8.210 nan 0.000 0.414 266 K N 0.742 121.126 120.400 -0.027 0.000 2.211 266 K HA -0.065 4.253 4.320 -0.004 0.000 0.203 266 K C 2.113 178.713 176.600 -0.001 0.000 1.050 266 K CA 1.353 57.639 56.287 -0.001 0.000 0.945 266 K CB -0.113 32.420 32.500 0.056 0.000 0.732 266 K HN 0.309 nan 8.250 nan 0.000 0.451 267 A N 1.448 124.277 122.820 0.016 0.000 1.935 267 A HA 0.075 4.393 4.320 -0.004 0.000 0.214 267 A C 2.383 179.995 177.584 0.046 0.000 1.178 267 A CA 1.275 53.332 52.037 0.034 0.000 0.640 267 A CB -0.357 18.674 19.000 0.051 0.000 0.825 267 A HN 0.254 nan 8.150 nan 0.000 0.447 268 A N 0.205 123.065 122.820 0.066 0.000 1.902 268 A HA -0.049 4.269 4.320 -0.004 0.000 0.217 268 A C 2.121 179.745 177.584 0.067 0.000 1.181 268 A CA 2.006 54.105 52.037 0.103 0.000 0.623 268 A CB -1.194 17.923 19.000 0.194 0.000 0.818 268 A HN 1.171 nan 8.150 nan 0.000 0.443 269 V N -1.578 118.350 119.914 0.025 0.000 3.510 269 V HA -0.036 4.082 4.120 -0.004 0.000 0.270 269 V C 1.858 177.954 176.094 0.004 0.000 1.201 269 V CA 1.886 64.190 62.300 0.008 0.000 1.166 269 V CB -1.685 30.114 31.823 -0.040 0.000 0.825 269 V HN 0.658 nan 8.190 nan 0.000 0.484 270 T N -2.056 112.505 114.554 0.011 0.000 3.088 270 T HA 0.174 4.521 4.350 -0.004 0.000 0.259 270 T C 0.671 175.381 174.700 0.017 0.000 1.122 270 T CA 0.364 62.469 62.100 0.009 0.000 1.095 270 T CB -0.320 68.553 68.868 0.009 0.000 0.930 270 T HN 0.325 nan 8.240 nan 0.000 0.508 271 V N 5.084 125.015 119.914 0.029 0.000 2.408 271 V HA 0.311 4.428 4.120 -0.004 0.000 0.267 271 V C -2.027 174.087 176.094 0.035 0.000 1.047 271 V CA -2.211 60.109 62.300 0.033 0.000 0.937 271 V CB 0.749 32.599 31.823 0.045 0.000 0.999 271 V HN 0.348 nan 8.190 nan 0.000 0.472 272 P HA 0.225 nan 4.420 nan 0.000 0.267 272 P C 0.838 178.160 177.300 0.037 0.000 1.205 272 P CA 0.942 64.058 63.100 0.027 0.000 0.765 272 P CB 1.089 32.801 31.700 0.020 0.000 0.828 273 G N 1.559 110.383 108.800 0.040 0.000 2.218 273 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.216 273 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.216 273 G C -0.030 174.913 174.900 0.071 0.000 0.994 273 G CA -0.216 44.914 45.100 0.051 0.000 0.637 273 G HN 0.526 nan 8.290 nan 0.000 0.505 274 V N 2.211 122.171 119.914 0.076 0.000 2.540 274 V HA 0.274 4.392 4.120 -0.004 0.000 0.297 274 V C 1.404 177.553 176.094 0.092 0.000 1.024 274 V CA 0.741 63.105 62.300 0.105 0.000 1.105 274 V CB 1.439 33.324 31.823 0.103 0.000 0.938 274 V HN 0.261 nan 8.190 nan 0.000 0.482 275 K N 3.144 123.619 120.400 0.124 0.000 2.287 275 K HA 0.285 4.603 4.320 -0.004 0.000 0.199 275 K C 0.512 177.130 176.600 0.031 0.000 1.061 275 K CA 0.514 56.849 56.287 0.079 0.000 0.976 275 K CB 0.430 32.991 32.500 0.101 0.000 0.898 275 K HN 0.578 nan 8.250 nan 0.000 0.492 276 K N 0.584 121.025 120.400 0.068 0.000 2.572 276 K HA 0.265 4.583 4.320 -0.004 0.000 0.263 276 K C -1.573 175.104 176.600 0.129 0.000 0.932 276 K CA -0.465 55.795 56.287 -0.044 0.000 0.838 276 K CB 1.582 33.846 32.500 -0.393 0.000 1.366 276 K HN -0.202 nan 8.250 nan 0.000 0.425 277 I N 2.240 122.875 120.570 0.108 0.000 2.354 277 I HA 0.316 4.483 4.170 -0.004 0.000 0.292 277 I C 0.472 176.717 176.117 0.213 0.000 0.989 277 I CA -0.135 61.311 61.300 0.244 0.000 1.188 277 I CB 1.210 39.305 38.000 0.158 0.000 1.342 277 I HN 0.621 nan 8.210 nan 0.000 0.457 278 S N 4.183 120.107 115.700 0.374 0.000 2.921 278 S HA 0.981 5.449 4.470 -0.004 0.000 0.315 278 S C -1.008 173.710 174.600 0.196 0.000 1.087 278 S CA -0.226 58.107 58.200 0.221 0.000 0.877 278 S CB 2.091 65.419 63.200 0.214 0.000 1.340 278 S HN 0.801 nan 8.310 nan 0.000 0.622 279 A N -0.470 122.264 122.820 -0.144 0.000 2.608 279 A HA 0.699 5.017 4.320 -0.004 0.000 0.292 279 A C -0.449 176.762 177.584 -0.622 0.000 1.066 279 A CA -0.187 51.741 52.037 -0.182 0.000 0.676 279 A CB 0.736 19.760 19.000 0.040 0.000 1.277 279 A HN 1.129 nan 8.150 nan 0.000 0.413 280 G N 1.282 109.815 108.800 -0.445 0.000 2.335 280 G HA2 0.560 4.518 3.960 -0.004 0.000 0.316 280 G HA3 0.560 4.518 3.960 -0.004 0.000 0.316 280 G C -0.493 174.215 174.900 -0.319 0.000 1.129 280 G CA -0.307 44.506 45.100 -0.478 0.000 0.899 280 G HN 1.025 nan 8.290 nan 0.000 0.448 281 N N 0.397 118.820 118.700 -0.461 0.000 2.697 281 N HA 0.295 5.032 4.740 -0.004 0.000 0.272 281 N C -1.365 173.879 175.510 -0.444 0.000 1.381 281 N CA -0.925 51.900 53.050 -0.376 0.000 0.797 281 N CB 1.638 39.741 38.487 -0.639 0.000 1.523 281 N HN 0.329 nan 8.380 nan 0.000 0.518 282 Y N -0.788 119.526 120.300 0.023 0.000 2.685 282 Y HA 0.380 4.928 4.550 -0.004 0.000 0.339 282 Y C 1.370 177.314 175.900 0.073 0.000 0.961 282 Y CA 0.115 58.259 58.100 0.072 0.000 1.330 282 Y CB 0.408 38.949 38.460 0.135 0.000 1.269 282 Y HN 1.013 nan 8.280 nan 0.000 0.566 283 G N -0.250 108.631 108.800 0.136 0.000 2.212 283 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.266 283 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.266 283 G C 1.263 176.289 174.900 0.209 0.000 0.978 283 G CA 0.339 45.530 45.100 0.151 0.000 0.632 283 G HN 1.322 nan 8.290 nan 0.000 0.537 284 G N -1.172 107.785 108.800 0.262 0.000 2.176 284 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.253 284 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.253 284 G C 0.711 175.651 174.900 0.067 0.000 0.979 284 G CA 1.209 46.407 45.100 0.163 0.000 0.641 284 G HN 0.987 nan 8.290 nan 0.000 0.530 285 K N -0.531 119.925 120.400 0.093 0.000 2.440 285 K HA 0.599 4.917 4.320 -0.004 0.000 0.206 285 K C 1.349 177.975 176.600 0.043 0.000 1.025 285 K CA 0.007 56.326 56.287 0.053 0.000 1.135 285 K CB 0.627 33.166 32.500 0.065 0.000 0.856 285 K HN 0.444 nan 8.250 nan 0.000 0.502 286 L N -1.725 119.511 121.223 0.021 0.000 3.066 286 L HA 0.274 4.612 4.340 -0.004 0.000 0.272 286 L C 0.652 177.406 176.870 -0.194 0.000 1.101 286 L CA 0.168 55.004 54.840 -0.007 0.000 1.022 286 L CB 1.152 43.243 42.059 0.053 0.000 1.600 286 L HN 0.096 nan 8.230 nan 0.000 0.559 287 G N -1.200 107.379 108.800 -0.369 0.000 2.620 287 G HA2 0.259 4.217 3.960 -0.004 0.000 0.301 287 G HA3 0.259 4.217 3.960 -0.004 0.000 0.301 287 G C -0.021 174.697 174.900 -0.303 0.000 1.347 287 G CA -0.315 44.443 45.100 -0.570 0.000 0.971 287 G HN -0.176 nan 8.290 nan 0.000 0.488 288 K N 0.154 120.373 120.400 -0.302 0.000 2.148 288 K HA -0.002 4.316 4.320 -0.004 0.000 0.204 288 K C -0.395 175.910 176.600 -0.491 0.000 1.050 288 K CA 0.772 56.798 56.287 -0.434 0.000 0.942 288 K CB -0.102 32.011 32.500 -0.643 0.000 0.724 288 K HN 0.526 nan 8.250 nan 0.000 0.446 289 Y N 1.645 121.840 120.300 -0.175 0.000 2.326 289 Y HA 0.147 4.695 4.550 -0.004 0.000 0.337 289 Y C -0.232 175.459 175.900 -0.348 0.000 1.023 289 Y CA -0.879 57.045 58.100 -0.293 0.000 1.143 289 Y CB 1.378 39.715 38.460 -0.204 0.000 1.183 289 Y HN 0.064 nan 8.280 nan 0.000 0.485 290 Q N 2.364 121.947 119.800 -0.361 0.000 2.341 290 Q HA 0.561 4.899 4.340 -0.004 0.000 0.268 290 Q C -2.006 173.768 176.000 -0.377 0.000 1.013 290 Q CA -0.576 55.078 55.803 -0.248 0.000 0.798 290 Q CB 0.860 29.404 28.738 -0.324 0.000 1.253 290 Q HN 0.569 nan 8.270 nan 0.000 0.457 291 F N 2.253 122.310 119.950 0.178 0.000 2.311 291 F HA 0.409 4.934 4.527 -0.004 0.000 0.371 291 F C 0.157 176.057 175.800 0.167 0.000 1.083 291 F CA -0.872 57.210 58.000 0.138 0.000 1.113 291 F CB 1.331 40.408 39.000 0.129 0.000 1.349 291 F HN 0.374 nan 8.300 nan 0.000 0.470 292 K N 3.150 123.692 120.400 0.237 0.000 2.297 292 K HA 0.167 4.485 4.320 -0.004 0.000 0.286 292 K C 0.672 177.396 176.600 0.207 0.000 1.053 292 K CA -0.483 55.933 56.287 0.214 0.000 0.940 292 K CB 1.204 33.772 32.500 0.113 0.000 1.019 292 K HN 0.516 nan 8.250 nan 0.000 0.475 293 L N 2.806 124.174 121.223 0.243 0.000 2.042 293 L HA -0.203 4.135 4.340 -0.004 0.000 0.210 293 L C 1.971 179.065 176.870 0.373 0.000 1.076 293 L CA 1.870 56.881 54.840 0.285 0.000 0.749 293 L CB -0.745 41.515 42.059 0.336 0.000 0.893 293 L HN 0.741 nan 8.230 nan 0.000 0.432 294 H N -0.922 118.262 119.070 0.191 0.000 2.491 294 H HA -0.057 4.497 4.556 -0.004 0.000 0.290 294 H C 1.433 176.851 175.328 0.150 0.000 1.050 294 H CA 0.777 56.956 56.048 0.219 0.000 1.309 294 H CB 0.388 30.233 29.762 0.140 0.000 1.392 294 H HN 0.519 nan 8.280 nan 0.000 0.554 295 E N 0.662 120.971 120.200 0.182 0.000 2.481 295 E HA -0.027 4.321 4.350 -0.004 0.000 0.195 295 E C 1.774 178.341 176.600 -0.055 0.000 1.047 295 E CA -0.069 56.373 56.400 0.071 0.000 0.867 295 E CB 0.309 30.046 29.700 0.062 0.000 0.858 295 E HN 0.479 nan 8.360 nan 0.000 0.513 296 L N -0.067 121.015 121.223 -0.235 0.000 2.217 296 L HA -0.016 4.322 4.340 -0.004 0.000 0.211 296 L C 0.716 177.170 176.870 -0.693 0.000 1.107 296 L CA 0.764 55.249 54.840 -0.593 0.000 0.783 296 L CB -0.085 41.345 42.059 -1.049 0.000 0.919 296 L HN 0.021 nan 8.230 nan 0.000 0.442 297 F N 0.000 119.955 119.950 0.008 0.000 2.286 297 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 297 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 297 F CB 0.000 38.970 39.000 -0.051 0.000 1.145 297 F HN 0.000 nan 8.300 nan 0.000 0.574