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 1fz9_1_C DATA FIRST_RESID 2 DATA SEQUENCE SMLGERRRGL TDPEMAAVIL KALPEAPLDG NNKMGYFVTP RWKRLTEYEA DATA SEQUENCE LTVYAQPNAD WIAGGLDWGD WTQKFHGGRP SWGNETTELR TVDWFKHRDP DATA SEQUENCE LRRWHAPYVK DKAEEWRYTD RFLQGYSADG QIRAMNPTWR DEFINRYWGA DATA SEQUENCE FLFNEYGLFN AHSQGAREAL SDVTRVSLAF WGFDKIDIAQ MIQLERGFLA DATA SEQUENCE KIVPGFDEST AVPKAEWTNG EVYKSARLAV EGLWQEVFDW NESAFSVHAV DATA SEQUENCE YDALFGQFVR REFFQRLAPR FGDNLTPFFI NQAQTYFQIA KQGVQDLYYN DATA SEQUENCE CLGDDPEFSD YNRTVMRNWT GKWLEPTIAA LRDFMGLFAK LPAGTTDKEE DATA SEQUENCE ITASLYRVVD DWIEDYASRI DFKADRDQIV KAVLAGLK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.004 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 M N 0.012 119.614 119.600 0.004 0.000 2.089 3 M HA -0.106 4.374 4.480 -0.000 0.000 0.257 3 M C 1.482 177.785 176.300 0.005 0.000 1.071 3 M CA 2.043 57.345 55.300 0.004 0.000 1.096 3 M CB -0.452 32.151 32.600 0.004 0.000 1.330 3 M HN 0.699 nan 8.290 nan 0.000 0.403 4 L N 0.296 121.522 121.223 0.005 0.000 2.341 4 L HA 0.266 4.606 4.340 -0.000 0.000 0.214 4 L C 1.001 177.874 176.870 0.005 0.000 1.115 4 L CA 1.439 56.282 54.840 0.005 0.000 0.820 4 L CB -0.455 41.607 42.059 0.005 0.000 0.944 4 L HN 0.624 nan 8.230 nan 0.000 0.452 5 G N -0.765 108.038 108.800 0.005 0.000 2.610 5 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.304 5 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.304 5 G C 0.145 175.047 174.900 0.005 0.000 1.309 5 G CA 0.039 45.142 45.100 0.005 0.000 0.906 5 G HN 0.132 nan 8.290 nan 0.000 0.521 6 E N -0.686 119.517 120.200 0.005 0.000 2.500 6 E HA 0.179 4.529 4.350 -0.000 0.000 0.217 6 E C 1.292 177.894 176.600 0.005 0.000 0.848 6 E CA 0.078 56.481 56.400 0.005 0.000 1.217 6 E CB 0.479 30.182 29.700 0.004 0.000 1.217 6 E HN 0.583 nan 8.360 nan 0.000 0.573 7 R N 1.548 122.051 120.500 0.005 0.000 2.340 7 R HA 0.307 4.647 4.340 -0.000 0.000 0.300 7 R C -0.561 175.743 176.300 0.006 0.000 1.069 7 R CA -0.229 55.875 56.100 0.005 0.000 0.984 7 R CB 0.508 30.811 30.300 0.006 0.000 1.003 7 R HN -0.114 nan 8.270 nan 0.000 0.459 8 R N 3.946 124.449 120.500 0.005 0.000 2.294 8 R HA 0.289 4.628 4.340 -0.000 0.000 0.319 8 R C -0.414 175.890 176.300 0.006 0.000 0.984 8 R CA -0.604 55.499 56.100 0.006 0.000 0.861 8 R CB 1.608 31.911 30.300 0.005 0.000 1.104 8 R HN 0.467 nan 8.270 nan 0.000 0.451 9 R N 1.004 121.508 120.500 0.006 0.000 2.346 9 R HA 0.171 4.511 4.340 -0.000 0.000 0.311 9 R C 1.253 177.557 176.300 0.007 0.000 0.983 9 R CA -0.316 55.788 56.100 0.007 0.000 0.880 9 R CB 1.472 31.777 30.300 0.008 0.000 1.100 9 R HN 0.866 nan 8.270 nan 0.000 0.453 10 G N 2.322 111.126 108.800 0.007 0.000 2.479 10 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.220 10 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.220 10 G C 1.038 175.942 174.900 0.007 0.000 1.115 10 G CA 0.464 45.568 45.100 0.007 0.000 0.757 10 G HN 0.432 nan 8.290 nan 0.000 0.560 11 L N 1.118 122.346 121.223 0.008 0.000 2.270 11 L HA 0.170 4.510 4.340 -0.000 0.000 0.210 11 L C 2.657 179.531 176.870 0.008 0.000 1.104 11 L CA 2.337 57.181 54.840 0.008 0.000 0.804 11 L CB -0.062 42.003 42.059 0.009 0.000 0.937 11 L HN 0.288 nan 8.230 nan 0.000 0.450 12 T N -5.540 109.018 114.554 0.007 0.000 2.964 12 T HA 0.073 4.423 4.350 -0.000 0.000 0.249 12 T C 0.823 175.527 174.700 0.006 0.000 1.000 12 T CA -0.137 61.967 62.100 0.007 0.000 0.992 12 T CB -0.432 68.440 68.868 0.007 0.000 1.087 12 T HN 0.261 nan 8.240 nan 0.000 0.489 13 D N 3.701 124.104 120.400 0.006 0.000 2.363 13 D HA 0.087 4.727 4.640 -0.000 0.000 0.263 13 D C -1.533 174.770 176.300 0.005 0.000 1.258 13 D CA -1.453 52.550 54.000 0.005 0.000 0.907 13 D CB 1.551 42.354 40.800 0.005 0.000 1.107 13 D HN 0.027 nan 8.370 nan 0.000 0.495 14 P HA -0.215 nan 4.420 nan 0.000 0.217 14 P C 1.141 178.443 177.300 0.004 0.000 1.158 14 P CA 1.313 64.416 63.100 0.004 0.000 0.887 14 P CB 0.237 31.940 31.700 0.004 0.000 0.792 15 E N -0.860 119.342 120.200 0.004 0.000 2.017 15 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 15 E C 1.918 178.520 176.600 0.004 0.000 0.997 15 E CA 1.459 57.861 56.400 0.004 0.000 0.804 15 E CB -0.509 29.193 29.700 0.004 0.000 0.757 15 E HN 0.084 nan 8.360 nan 0.000 0.448 16 M N 0.436 120.039 119.600 0.004 0.000 2.159 16 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 16 M C 2.423 178.726 176.300 0.005 0.000 1.063 16 M CA 1.591 56.893 55.300 0.005 0.000 1.110 16 M CB -0.155 32.448 32.600 0.005 0.000 1.374 16 M HN 0.239 nan 8.290 nan 0.000 0.411 17 A N 0.455 123.278 122.820 0.005 0.000 1.933 17 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 17 A C 2.405 179.992 177.584 0.005 0.000 1.175 17 A CA 1.851 53.891 52.037 0.005 0.000 0.628 17 A CB -0.959 18.044 19.000 0.005 0.000 0.814 17 A HN 0.491 nan 8.150 nan 0.000 0.444 18 A N -0.572 122.250 122.820 0.004 0.000 1.933 18 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 18 A C 2.196 179.782 177.584 0.004 0.000 1.175 18 A CA 1.801 53.841 52.037 0.004 0.000 0.628 18 A CB -0.802 18.200 19.000 0.004 0.000 0.814 18 A HN 0.392 nan 8.150 nan 0.000 0.444 19 V N -0.042 119.874 119.914 0.004 0.000 2.427 19 V HA -0.222 3.897 4.120 -0.000 0.000 0.248 19 V C 2.376 178.472 176.094 0.004 0.000 1.051 19 V CA 1.856 64.159 62.300 0.004 0.000 1.048 19 V CB -0.605 31.220 31.823 0.004 0.000 0.666 19 V HN 0.566 nan 8.190 nan 0.000 0.456 20 I N -0.459 120.114 120.570 0.004 0.000 2.202 20 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 20 I C 2.311 178.431 176.117 0.004 0.000 1.091 20 I CA 1.486 62.788 61.300 0.005 0.000 1.368 20 I CB -0.287 37.716 38.000 0.005 0.000 1.058 20 I HN 0.229 nan 8.210 nan 0.000 0.410 21 L N 0.647 121.873 121.223 0.004 0.000 2.127 21 L HA -0.246 4.093 4.340 -0.000 0.000 0.211 21 L C 2.585 179.457 176.870 0.003 0.000 1.089 21 L CA 1.445 56.288 54.840 0.004 0.000 0.757 21 L CB -0.581 41.480 42.059 0.004 0.000 0.899 21 L HN 0.272 nan 8.230 nan 0.000 0.434 22 K N 0.453 120.854 120.400 0.003 0.000 2.155 22 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 22 K C 1.930 178.531 176.600 0.003 0.000 1.052 22 K CA 1.069 57.357 56.287 0.003 0.000 0.948 22 K CB 0.033 32.535 32.500 0.003 0.000 0.728 22 K HN 0.251 nan 8.250 nan 0.000 0.448 23 A N 1.035 123.857 122.820 0.003 0.000 2.208 23 A HA 0.153 4.472 4.320 -0.000 0.000 0.209 23 A C 0.679 178.265 177.584 0.003 0.000 1.161 23 A CA 0.003 52.042 52.037 0.003 0.000 0.782 23 A CB -0.213 18.788 19.000 0.003 0.000 0.816 23 A HN 0.190 nan 8.150 nan 0.000 0.477 24 L N 1.509 122.733 121.223 0.003 0.000 2.439 24 L HA 0.236 4.576 4.340 -0.000 0.000 0.269 24 L C -1.556 175.315 176.870 0.002 0.000 1.179 24 L CA -1.566 53.276 54.840 0.003 0.000 0.828 24 L CB 0.276 42.337 42.059 0.003 0.000 1.106 24 L HN 0.245 nan 8.230 nan 0.000 0.467 25 P HA 0.144 nan 4.420 nan 0.000 0.278 25 P C 0.001 177.301 177.300 0.000 0.000 1.266 25 P CA -0.513 62.587 63.100 0.000 0.000 0.807 25 P CB 1.272 32.972 31.700 -0.000 0.000 1.094 26 E N 0.220 120.420 120.200 -0.001 0.000 2.077 26 E HA 0.023 4.372 4.350 -0.000 0.000 0.193 26 E C 0.523 177.123 176.600 -0.001 0.000 0.989 26 E CA 1.265 57.664 56.400 -0.000 0.000 0.800 26 E CB -0.187 29.512 29.700 -0.001 0.000 0.746 26 E HN 0.627 nan 8.360 nan 0.000 0.452 27 A N -0.877 121.942 122.820 -0.002 0.000 2.568 27 A HA 0.619 4.939 4.320 -0.000 0.000 0.291 27 A C -2.629 174.953 177.584 -0.003 0.000 1.159 27 A CA -1.353 50.683 52.037 -0.002 0.000 0.679 27 A CB 0.370 19.368 19.000 -0.004 0.000 1.285 27 A HN -0.039 nan 8.150 nan 0.000 0.428 28 P HA 0.250 nan 4.420 nan 0.000 0.267 28 P C 0.233 177.528 177.300 -0.008 0.000 1.200 28 P CA -0.082 63.015 63.100 -0.005 0.000 0.772 28 P CB 0.341 32.038 31.700 -0.006 0.000 0.855 29 L N 1.038 122.256 121.223 -0.008 0.000 2.675 29 L HA 0.112 4.452 4.340 -0.000 0.000 0.239 29 L C 0.544 177.403 176.870 -0.017 0.000 1.151 29 L CA 0.938 55.771 54.840 -0.010 0.000 0.905 29 L CB -0.406 41.649 42.059 -0.007 0.000 1.057 29 L HN 0.461 nan 8.230 nan 0.000 0.435 30 D N -1.587 118.800 120.400 -0.022 0.000 2.747 30 D HA 0.101 4.741 4.640 -0.000 0.000 0.218 30 D C 0.303 176.580 176.300 -0.038 0.000 1.230 30 D CA -0.045 53.934 54.000 -0.036 0.000 0.774 30 D CB 1.728 42.502 40.800 -0.044 0.000 1.667 30 D HN -0.049 nan 8.370 nan 0.000 0.499 31 G N 1.990 110.762 108.800 -0.047 0.000 2.985 31 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.209 31 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.209 31 G C 0.775 175.641 174.900 -0.057 0.000 1.165 31 G CA -0.137 44.938 45.100 -0.042 0.000 0.776 31 G HN 0.344 nan 8.290 nan 0.000 0.541 32 N N 2.278 120.922 118.700 -0.094 0.000 2.739 32 N HA -0.006 4.734 4.740 -0.000 0.000 0.266 32 N C 0.812 176.273 175.510 -0.081 0.000 1.168 32 N CA -0.446 52.520 53.050 -0.140 0.000 1.055 32 N CB -0.123 38.179 38.487 -0.307 0.000 1.393 32 N HN 0.270 nan 8.380 nan 0.000 0.514 33 N N 1.508 120.189 118.700 -0.031 0.000 2.375 33 N HA -0.019 4.721 4.740 -0.000 0.000 0.220 33 N C -0.753 174.775 175.510 0.031 0.000 1.170 33 N CA 0.058 53.110 53.050 0.004 0.000 0.833 33 N CB 0.003 38.492 38.487 0.003 0.000 1.069 33 N HN 0.317 nan 8.380 nan 0.000 0.479 34 K N 1.102 121.535 120.400 0.055 0.000 2.357 34 K HA 0.177 4.497 4.320 -0.000 0.000 0.251 34 K C 0.063 176.782 176.600 0.197 0.000 1.069 34 K CA -0.604 55.744 56.287 0.103 0.000 0.994 34 K CB 1.001 33.565 32.500 0.107 0.000 1.411 34 K HN 0.128 nan 8.250 nan 0.000 0.450 35 M N 1.655 121.325 119.600 0.117 0.000 2.260 35 M HA -0.009 4.471 4.480 -0.000 0.000 0.348 35 M C 0.824 177.125 176.300 0.001 0.000 1.342 35 M CA 1.752 57.113 55.300 0.102 0.000 1.040 35 M CB -0.152 32.467 32.600 0.030 0.000 1.810 35 M HN 0.963 nan 8.290 nan 0.000 0.453 36 G N 5.498 114.235 108.800 -0.104 0.000 2.159 36 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.256 36 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.256 36 G C 0.204 174.744 174.900 -0.600 0.000 0.977 36 G CA 0.864 45.657 45.100 -0.511 0.000 0.652 36 G HN 1.049 nan 8.290 nan 0.000 0.531 37 Y N 0.164 120.372 120.300 -0.154 0.000 2.348 37 Y HA -0.026 4.524 4.550 -0.000 0.000 0.285 37 Y C 1.991 177.865 175.900 -0.043 0.000 1.173 37 Y CA 1.546 59.611 58.100 -0.058 0.000 1.263 37 Y CB -0.963 37.523 38.460 0.044 0.000 0.974 37 Y HN 0.712 nan 8.280 nan 0.000 0.547 38 F N -0.733 118.798 119.950 -0.698 0.000 2.732 38 F HA 0.505 5.032 4.527 -0.000 0.000 0.303 38 F C -0.243 175.447 175.800 -0.182 0.000 1.110 38 F CA -1.280 56.466 58.000 -0.423 0.000 1.355 38 F CB -0.811 37.800 39.000 -0.649 0.000 1.081 38 F HN -0.169 nan 8.300 nan 0.000 0.565 39 V N 1.450 121.023 119.914 -0.569 0.000 2.465 39 V HA 0.162 4.282 4.120 -0.000 0.000 0.279 39 V C 0.410 176.424 176.094 -0.133 0.000 1.045 39 V CA -0.675 61.448 62.300 -0.294 0.000 0.938 39 V CB 1.140 32.727 31.823 -0.392 0.000 0.986 39 V HN 0.263 nan 8.190 nan 0.000 0.467 40 T N 8.155 122.676 114.554 -0.054 0.000 2.761 40 T HA 0.182 4.532 4.350 -0.000 0.000 0.287 40 T C -2.184 172.459 174.700 -0.095 0.000 0.931 40 T CA -0.449 61.622 62.100 -0.049 0.000 1.164 40 T CB 0.234 69.087 68.868 -0.025 0.000 0.876 40 T HN 0.514 nan 8.240 nan 0.000 0.534 41 P HA 0.307 nan 4.420 nan 0.000 0.271 41 P C 0.601 177.798 177.300 -0.171 0.000 1.218 41 P CA -0.658 62.393 63.100 -0.082 0.000 0.780 41 P CB 0.848 32.551 31.700 0.004 0.000 0.901 42 R N 2.084 122.369 120.500 -0.358 0.000 2.161 42 R HA 0.095 4.434 4.340 -0.000 0.000 0.213 42 R C 0.237 176.127 176.300 -0.682 0.000 1.055 42 R CA 1.173 56.846 56.100 -0.711 0.000 0.996 42 R CB 0.027 29.485 30.300 -1.402 0.000 0.901 42 R HN 0.522 nan 8.270 nan 0.000 0.456 43 W N 0.034 121.347 121.300 0.022 0.000 3.399 43 W HA 0.335 4.995 4.660 -0.000 0.000 0.413 43 W C 1.206 177.737 176.519 0.021 0.000 1.376 43 W CA -0.927 56.434 57.345 0.026 0.000 1.076 43 W CB -0.200 29.281 29.460 0.035 0.000 2.141 43 W HN -0.177 nan 8.180 nan 0.000 0.660 44 K N 0.610 121.187 120.400 0.295 0.000 1.990 44 K HA -0.178 4.142 4.320 -0.000 0.000 0.225 44 K C 0.711 177.390 176.600 0.133 0.000 1.053 44 K CA 1.623 58.007 56.287 0.162 0.000 0.982 44 K CB -0.281 32.296 32.500 0.128 0.000 0.734 44 K HN 0.167 nan 8.250 nan 0.000 0.448 45 R N 0.334 120.921 120.500 0.144 0.000 2.803 45 R HA 0.273 4.613 4.340 -0.000 0.000 0.276 45 R C -0.836 175.544 176.300 0.134 0.000 0.978 45 R CA -1.030 55.135 56.100 0.108 0.000 0.939 45 R CB 1.239 31.586 30.300 0.078 0.000 1.179 45 R HN 0.009 nan 8.270 nan 0.000 0.472 46 L N 1.824 123.099 121.223 0.086 0.000 2.559 46 L HA -0.013 4.327 4.340 -0.000 0.000 0.282 46 L C 0.095 177.020 176.870 0.091 0.000 1.232 46 L CA 1.045 55.927 54.840 0.069 0.000 0.885 46 L CB 0.540 42.597 42.059 -0.003 0.000 1.131 46 L HN 0.789 nan 8.230 nan 0.000 0.498 47 T N 0.237 114.872 114.554 0.136 0.000 2.943 47 T HA 0.278 4.628 4.350 -0.000 0.000 0.284 47 T C 0.794 175.518 174.700 0.040 0.000 1.015 47 T CA -0.253 61.924 62.100 0.129 0.000 1.042 47 T CB 1.169 70.179 68.868 0.237 0.000 1.055 47 T HN 0.752 nan 8.240 nan 0.000 0.500 48 E N -0.049 120.163 120.200 0.021 0.000 2.160 48 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 48 E C 1.493 177.945 176.600 -0.247 0.000 0.991 48 E CA 1.096 57.426 56.400 -0.116 0.000 0.810 48 E CB -0.256 29.403 29.700 -0.068 0.000 0.742 48 E HN 0.783 nan 8.360 nan 0.000 0.466 49 Y N 1.501 121.699 120.300 -0.170 0.000 2.145 49 Y HA -0.188 4.361 4.550 -0.000 0.000 0.286 49 Y C 1.659 177.499 175.900 -0.101 0.000 1.145 49 Y CA 2.144 60.172 58.100 -0.120 0.000 1.148 49 Y CB -0.266 38.291 38.460 0.162 0.000 0.981 49 Y HN 0.054 nan 8.280 nan 0.000 0.507 50 E N 0.409 120.373 120.200 -0.392 0.000 2.047 50 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 50 E C 2.466 178.835 176.600 -0.386 0.000 0.987 50 E CA 1.036 57.133 56.400 -0.505 0.000 0.799 50 E CB -0.418 29.136 29.700 -0.245 0.000 0.752 50 E HN 0.550 nan 8.360 nan 0.000 0.449 51 A N 1.427 124.077 122.820 -0.283 0.000 1.883 51 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 51 A C 2.168 179.592 177.584 -0.266 0.000 1.186 51 A CA 1.236 53.117 52.037 -0.260 0.000 0.624 51 A CB -0.707 18.176 19.000 -0.195 0.000 0.822 51 A HN 0.156 nan 8.150 nan 0.000 0.444 52 L N -0.909 120.115 121.223 -0.331 0.000 2.552 52 L HA -0.043 4.297 4.340 -0.000 0.000 0.227 52 L C 2.019 178.754 176.870 -0.225 0.000 1.146 52 L CA 1.189 55.839 54.840 -0.316 0.000 0.858 52 L CB -0.321 41.408 42.059 -0.549 0.000 0.969 52 L HN 0.408 nan 8.230 nan 0.000 0.451 53 T N -1.999 112.395 114.554 -0.266 0.000 3.182 53 T HA 0.110 4.460 4.350 -0.000 0.000 0.244 53 T C 0.709 175.280 174.700 -0.215 0.000 0.981 53 T CA -0.207 61.762 62.100 -0.218 0.000 1.182 53 T CB 0.287 68.988 68.868 -0.279 0.000 1.043 53 T HN -0.175 nan 8.240 nan 0.000 0.424 54 V N 3.639 123.360 119.914 -0.321 0.000 2.509 54 V HA -0.001 4.118 4.120 -0.000 0.000 0.297 54 V C 0.175 176.038 176.094 -0.386 0.000 1.014 54 V CA 0.676 62.725 62.300 -0.418 0.000 1.127 54 V CB -1.300 30.181 31.823 -0.570 0.000 0.925 54 V HN 0.682 nan 8.190 nan 0.000 0.480 55 Y N 1.406 121.598 120.300 -0.180 0.000 4.937 55 Y HA -0.274 4.276 4.550 -0.000 0.000 0.256 55 Y C 1.586 177.443 175.900 -0.072 0.000 0.944 55 Y CA 0.577 58.514 58.100 -0.272 0.000 1.947 55 Y CB -2.154 36.162 38.460 -0.241 0.000 1.429 55 Y HN 0.657 nan 8.280 nan 0.000 0.597 56 A N -0.076 122.784 122.820 0.067 0.000 1.968 56 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 56 A C 1.352 178.982 177.584 0.076 0.000 1.169 56 A CA 1.184 53.252 52.037 0.051 0.000 0.638 56 A CB -0.180 18.821 19.000 0.001 0.000 0.812 56 A HN 0.500 nan 8.150 nan 0.000 0.446 57 Q N 1.173 121.028 119.800 0.091 0.000 2.281 57 Q HA 0.148 4.488 4.340 -0.000 0.000 0.267 57 Q C -2.109 173.993 176.000 0.171 0.000 1.053 57 Q CA -1.837 53.981 55.803 0.024 0.000 0.905 57 Q CB 0.735 29.352 28.738 -0.202 0.000 1.195 57 Q HN 0.246 nan 8.270 nan 0.000 0.398 58 P HA -0.013 nan 4.420 nan 0.000 0.249 58 P C -0.992 176.479 177.300 0.284 0.000 1.686 58 P CA -0.013 63.239 63.100 0.253 0.000 0.873 58 P CB -0.086 31.799 31.700 0.307 0.000 1.828 59 N N 0.986 119.834 118.700 0.247 0.000 2.508 59 N HA 0.284 5.024 4.740 -0.000 0.000 0.264 59 N C 0.496 175.931 175.510 -0.126 0.000 1.216 59 N CA -0.041 53.071 53.050 0.102 0.000 0.943 59 N CB 0.703 39.277 38.487 0.144 0.000 1.113 59 N HN 0.180 nan 8.380 nan 0.000 0.447 60 A N 0.484 123.034 122.820 -0.449 0.000 2.264 60 A HA 0.224 4.544 4.320 -0.000 0.000 0.304 60 A C 0.852 178.280 177.584 -0.260 0.000 1.100 60 A CA -0.548 51.264 52.037 -0.373 0.000 0.839 60 A CB 0.269 18.985 19.000 -0.473 0.000 1.121 60 A HN 0.746 nan 8.150 nan 0.000 0.496 61 D N 0.185 120.578 120.400 -0.012 0.000 2.315 61 D HA -0.225 4.415 4.640 -0.000 0.000 0.211 61 D C 1.213 177.604 176.300 0.152 0.000 0.977 61 D CA 1.605 55.659 54.000 0.091 0.000 0.894 61 D CB -0.418 40.469 40.800 0.145 0.000 0.910 61 D HN 0.794 nan 8.370 nan 0.000 0.490 62 W N 0.446 121.802 121.300 0.093 0.000 3.204 62 W HA 0.322 4.982 4.660 -0.000 0.000 0.249 62 W C -0.193 176.419 176.519 0.155 0.000 1.322 62 W CA -0.677 56.731 57.345 0.104 0.000 1.593 62 W CB -0.648 28.856 29.460 0.074 0.000 1.122 62 W HN -0.102 nan 8.180 nan 0.000 0.710 63 I N 2.015 122.566 120.570 -0.032 0.000 2.437 63 I HA 0.341 4.511 4.170 -0.000 0.000 0.279 63 I C 0.674 176.921 176.117 0.216 0.000 1.028 63 I CA -1.113 60.228 61.300 0.069 0.000 1.142 63 I CB 1.107 39.033 38.000 -0.123 0.000 1.266 63 I HN -0.147 nan 8.210 nan 0.000 0.461 64 A N 4.728 127.713 122.820 0.274 0.000 2.468 64 A HA 0.146 4.466 4.320 -0.000 0.000 0.295 64 A C 1.478 179.231 177.584 0.281 0.000 0.906 64 A CA 1.433 53.591 52.037 0.202 0.000 1.156 64 A CB -0.703 18.292 19.000 -0.008 0.000 0.738 64 A HN 1.421 nan 8.150 nan 0.000 0.393 65 G N 1.725 110.691 108.800 0.276 0.000 2.217 65 G HA2 0.049 4.009 3.960 -0.000 0.000 0.246 65 G HA3 0.049 4.009 3.960 -0.000 0.000 0.246 65 G C 1.192 176.376 174.900 0.473 0.000 0.990 65 G CA 0.526 45.876 45.100 0.415 0.000 0.627 65 G HN 2.322 nan 8.290 nan 0.000 0.522 66 G N -0.338 108.702 108.800 0.400 0.000 2.491 66 G HA2 0.491 4.451 3.960 -0.000 0.000 0.238 66 G HA3 0.491 4.451 3.960 -0.000 0.000 0.238 66 G C 1.004 175.946 174.900 0.070 0.000 1.277 66 G CA -0.013 45.247 45.100 0.268 0.000 0.851 66 G HN 0.651 nan 8.290 nan 0.000 0.573 67 L N 0.675 121.871 121.223 -0.046 0.000 2.616 67 L HA 0.207 4.546 4.340 -0.000 0.000 0.229 67 L C 0.920 177.755 176.870 -0.058 0.000 1.110 67 L CA -0.221 54.543 54.840 -0.127 0.000 0.884 67 L CB -0.019 41.834 42.059 -0.345 0.000 1.115 67 L HN 0.417 nan 8.230 nan 0.000 0.481 68 D N 0.158 120.528 120.400 -0.049 0.000 2.478 68 D HA 0.192 4.832 4.640 -0.000 0.000 0.269 68 D C -0.816 175.526 176.300 0.070 0.000 1.232 68 D CA -0.247 53.717 54.000 -0.059 0.000 1.059 68 D CB 1.299 41.988 40.800 -0.186 0.000 1.104 68 D HN 0.010 nan 8.370 nan 0.000 0.566 69 W N -1.144 120.125 121.300 -0.051 0.000 3.083 69 W HA 0.515 5.175 4.660 -0.000 0.000 0.333 69 W C -0.209 176.322 176.519 0.020 0.000 1.217 69 W CA -0.813 56.536 57.345 0.007 0.000 1.170 69 W CB 0.128 29.591 29.460 0.004 0.000 1.437 69 W HN 0.773 nan 8.180 nan 0.000 0.557 70 G N 1.455 110.506 108.800 0.419 0.000 2.746 70 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.685 70 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.685 70 G C -0.987 173.991 174.900 0.130 0.000 1.350 70 G CA -0.205 45.031 45.100 0.226 0.000 0.837 70 G HN 0.816 nan 8.290 nan 0.000 0.564 71 D N -0.752 119.672 120.400 0.040 0.000 2.398 71 D HA 0.475 5.115 4.640 -0.000 0.000 0.247 71 D C 0.714 177.002 176.300 -0.021 0.000 1.227 71 D CA -0.375 53.639 54.000 0.022 0.000 0.980 71 D CB 0.393 41.192 40.800 -0.002 0.000 1.106 71 D HN 0.422 nan 8.370 nan 0.000 0.493 72 W N -0.527 120.922 121.300 0.248 0.000 2.093 72 W HA 0.079 4.739 4.660 -0.000 0.000 0.352 72 W C 2.106 178.654 176.519 0.049 0.000 1.294 72 W CA -0.085 57.342 57.345 0.136 0.000 1.290 72 W CB 0.303 29.849 29.460 0.143 0.000 1.149 72 W HN 0.393 nan 8.180 nan 0.000 0.606 73 T N -1.933 112.787 114.554 0.277 0.000 2.942 73 T HA -0.087 4.263 4.350 -0.000 0.000 0.265 73 T C 0.423 175.176 174.700 0.090 0.000 1.062 73 T CA 0.718 62.892 62.100 0.123 0.000 1.139 73 T CB 0.052 68.964 68.868 0.073 0.000 0.883 73 T HN 0.465 nan 8.240 nan 0.000 0.468 74 Q N 0.135 119.990 119.800 0.091 0.000 2.271 74 Q HA 0.490 4.830 4.340 -0.000 0.000 0.268 74 Q C -1.618 174.380 176.000 -0.003 0.000 1.021 74 Q CA -0.831 54.977 55.803 0.007 0.000 0.802 74 Q CB 1.810 30.509 28.738 -0.065 0.000 1.282 74 Q HN 0.296 nan 8.270 nan 0.000 0.431 75 K N 1.761 122.168 120.400 0.012 0.000 2.312 75 K HA 0.495 4.815 4.320 -0.000 0.000 0.236 75 K C -0.795 175.825 176.600 0.033 0.000 1.079 75 K CA -0.807 55.526 56.287 0.076 0.000 0.900 75 K CB 0.920 33.534 32.500 0.189 0.000 1.297 75 K HN 0.310 nan 8.250 nan 0.000 0.498 76 F N 1.320 121.235 119.950 -0.058 0.000 2.444 76 F HA 0.079 4.605 4.527 -0.000 0.000 0.331 76 F C 1.356 177.150 175.800 -0.010 0.000 1.167 76 F CA -0.095 57.889 58.000 -0.027 0.000 1.262 76 F CB 0.188 39.188 39.000 -0.000 0.000 1.196 76 F HN 0.237 nan 8.300 nan 0.000 0.583 77 H N 1.112 120.288 119.070 0.176 0.000 3.034 77 H HA 0.161 4.716 4.556 -0.000 0.000 0.324 77 H C 1.179 176.571 175.328 0.107 0.000 1.015 77 H CA 1.557 57.667 56.048 0.102 0.000 1.429 77 H CB 0.330 30.134 29.762 0.070 0.000 1.429 77 H HN 0.870 nan 8.280 nan 0.000 0.585 78 G N 2.002 110.898 108.800 0.161 0.000 2.284 78 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 78 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 78 G C 0.972 175.919 174.900 0.078 0.000 1.009 78 G CA 0.325 45.490 45.100 0.108 0.000 0.625 78 G HN 1.294 nan 8.290 nan 0.000 0.501 79 G N -0.679 108.179 108.800 0.097 0.000 2.284 79 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.201 79 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.201 79 G C 0.339 175.307 174.900 0.113 0.000 0.998 79 G CA 0.930 46.082 45.100 0.087 0.000 0.651 79 G HN 0.910 nan 8.290 nan 0.000 0.489 80 R N 1.829 122.380 120.500 0.085 0.000 2.494 80 R HA 0.184 4.524 4.340 -0.000 0.000 0.291 80 R C -2.218 174.183 176.300 0.168 0.000 0.953 80 R CA -0.366 55.739 56.100 0.008 0.000 1.098 80 R CB 0.181 30.291 30.300 -0.318 0.000 0.911 80 R HN 0.181 nan 8.270 nan 0.000 0.407 81 P HA 0.059 nan 4.420 nan 0.000 0.272 81 P C 0.132 177.511 177.300 0.132 0.000 1.223 81 P CA -0.142 63.179 63.100 0.368 0.000 0.784 81 P CB 0.811 32.889 31.700 0.631 0.000 0.923 82 S N -0.100 115.410 115.700 -0.316 0.000 2.359 82 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 82 S C 0.182 174.315 174.600 -0.778 0.000 1.035 82 S CA 1.175 58.915 58.200 -0.767 0.000 1.018 82 S CB -0.322 61.898 63.200 -1.633 0.000 0.876 82 S HN 0.514 nan 8.310 nan 0.000 0.448 83 W N -0.264 120.789 121.300 -0.411 0.000 3.032 83 W HA 0.619 5.279 4.660 -0.000 0.000 0.335 83 W C 0.092 176.732 176.519 0.203 0.000 1.154 83 W CA -0.867 56.405 57.345 -0.121 0.000 1.204 83 W CB 1.505 30.864 29.460 -0.168 0.000 1.416 83 W HN 0.178 nan 8.180 nan 0.000 0.521 84 G N 1.167 110.201 108.800 0.391 0.000 2.601 84 G HA2 0.111 4.071 3.960 -0.000 0.000 0.291 84 G HA3 0.111 4.071 3.960 -0.000 0.000 0.291 84 G C 0.093 175.183 174.900 0.317 0.000 1.456 84 G CA -0.642 44.715 45.100 0.429 0.000 0.804 84 G HN 0.359 nan 8.290 nan 0.000 0.499 85 N N 0.245 119.160 118.700 0.359 0.000 2.244 85 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 85 N C 1.925 177.598 175.510 0.271 0.000 1.016 85 N CA 1.491 54.732 53.050 0.317 0.000 0.866 85 N CB 0.095 38.770 38.487 0.313 0.000 0.980 85 N HN 0.882 nan 8.380 nan 0.000 0.430 86 E N 0.967 121.315 120.200 0.247 0.000 2.463 86 E HA -0.115 4.235 4.350 -0.000 0.000 0.201 86 E C 0.984 177.700 176.600 0.194 0.000 1.045 86 E CA 1.175 57.690 56.400 0.192 0.000 0.872 86 E CB -0.445 29.348 29.700 0.155 0.000 0.797 86 E HN 0.311 nan 8.360 nan 0.000 0.538 87 T N -2.473 112.227 114.554 0.244 0.000 3.144 87 T HA 0.090 4.440 4.350 -0.000 0.000 0.249 87 T C 0.378 175.284 174.700 0.344 0.000 1.089 87 T CA 0.189 62.462 62.100 0.288 0.000 0.989 87 T CB 0.673 69.724 68.868 0.306 0.000 0.992 87 T HN 0.070 nan 8.240 nan 0.000 0.540 88 T N 0.046 114.759 114.554 0.265 0.000 2.932 88 T HA 0.304 4.654 4.350 -0.000 0.000 0.318 88 T C -0.012 174.820 174.700 0.220 0.000 1.265 88 T CA -0.582 61.609 62.100 0.152 0.000 1.036 88 T CB 1.911 70.699 68.868 -0.134 0.000 1.209 88 T HN -0.072 nan 8.240 nan 0.000 0.484 89 E N 2.213 122.574 120.200 0.268 0.000 2.285 89 E HA 0.123 4.473 4.350 -0.000 0.000 0.194 89 E C 0.695 177.460 176.600 0.276 0.000 0.997 89 E CA 0.373 56.933 56.400 0.266 0.000 0.845 89 E CB 0.110 29.964 29.700 0.258 0.000 0.782 89 E HN 0.563 nan 8.360 nan 0.000 0.491 90 L N 1.846 123.213 121.223 0.241 0.000 2.417 90 L HA 0.169 4.508 4.340 -0.000 0.000 0.268 90 L C 0.745 177.743 176.870 0.213 0.000 1.158 90 L CA 0.002 54.982 54.840 0.233 0.000 0.819 90 L CB 0.417 42.600 42.059 0.207 0.000 1.112 90 L HN -0.185 nan 8.230 nan 0.000 0.458 91 R N 0.745 121.235 120.500 -0.017 0.000 2.854 91 R HA 0.706 5.046 4.340 -0.000 0.000 0.271 91 R C -0.682 175.248 176.300 -0.618 0.000 0.994 91 R CA -0.603 55.211 56.100 -0.477 0.000 0.945 91 R CB 2.225 31.854 30.300 -1.118 0.000 1.194 91 R HN 0.654 nan 8.270 nan 0.000 0.476 92 T N -1.190 112.915 114.554 -0.748 0.000 2.769 92 T HA 0.222 4.572 4.350 -0.000 0.000 0.306 92 T C 0.315 174.884 174.700 -0.219 0.000 1.400 92 T CA -0.497 61.332 62.100 -0.452 0.000 1.007 92 T CB 1.490 69.857 68.868 -0.835 0.000 1.392 92 T HN 0.110 nan 8.240 nan 0.000 0.500 93 V N 1.147 121.053 119.914 -0.014 0.000 2.951 93 V HA 0.282 4.401 4.120 -0.000 0.000 0.255 93 V C 0.335 176.421 176.094 -0.013 0.000 1.088 93 V CA 1.133 63.471 62.300 0.063 0.000 1.109 93 V CB -0.109 31.762 31.823 0.079 0.000 0.724 93 V HN 0.812 nan 8.190 nan 0.000 0.471 94 D N -2.454 117.876 120.400 -0.117 0.000 2.688 94 D HA 0.117 4.757 4.640 -0.000 0.000 0.210 94 D C -0.250 175.990 176.300 -0.100 0.000 1.333 94 D CA -0.588 53.407 54.000 -0.009 0.000 0.920 94 D CB 0.597 41.459 40.800 0.103 0.000 1.554 94 D HN 0.079 nan 8.370 nan 0.000 0.579 95 W N 2.307 123.596 121.300 -0.018 0.000 2.525 95 W HA 0.042 4.702 4.660 -0.000 0.000 0.259 95 W C 1.446 177.778 176.519 -0.311 0.000 1.253 95 W CA 0.009 57.232 57.345 -0.203 0.000 1.262 95 W CB -0.002 29.237 29.460 -0.368 0.000 1.122 95 W HN 0.386 nan 8.180 nan 0.000 0.607 96 F N 0.058 120.074 119.950 0.110 0.000 2.773 96 F HA 0.109 4.636 4.527 -0.000 0.000 0.304 96 F C 1.863 177.616 175.800 -0.078 0.000 1.129 96 F CA 0.455 58.423 58.000 -0.053 0.000 1.378 96 F CB -0.503 38.340 39.000 -0.261 0.000 1.095 96 F HN -0.221 nan 8.300 nan 0.000 0.565 97 K N -0.399 120.066 120.400 0.109 0.000 2.057 97 K HA -0.170 4.149 4.320 -0.000 0.000 0.207 97 K C 1.098 177.719 176.600 0.035 0.000 1.049 97 K CA 0.637 56.947 56.287 0.039 0.000 0.931 97 K CB -0.378 32.133 32.500 0.018 0.000 0.714 97 K HN 0.276 nan 8.250 nan 0.000 0.440 98 H N 1.564 120.635 119.070 0.001 0.000 3.115 98 H HA -0.064 4.492 4.556 -0.000 0.000 0.324 98 H C -0.533 174.824 175.328 0.047 0.000 1.007 98 H CA 0.704 56.765 56.048 0.022 0.000 1.385 98 H CB 0.474 30.260 29.762 0.040 0.000 1.351 98 H HN -0.040 nan 8.280 nan 0.000 0.592 99 R N 3.596 123.763 120.500 -0.554 0.000 2.574 99 R HA 0.082 4.422 4.340 -0.000 0.000 0.288 99 R C -1.039 175.083 176.300 -0.297 0.000 1.004 99 R CA -0.903 55.044 56.100 -0.255 0.000 0.895 99 R CB 1.404 31.633 30.300 -0.118 0.000 1.191 99 R HN 0.729 nan 8.270 nan 0.000 0.444 100 D N 3.853 124.217 120.400 -0.060 0.000 2.339 100 D HA 0.151 4.791 4.640 -0.000 0.000 0.256 100 D C -1.523 174.834 176.300 0.096 0.000 1.214 100 D CA -2.016 51.982 54.000 -0.004 0.000 0.877 100 D CB 1.403 42.156 40.800 -0.078 0.000 1.111 100 D HN 0.091 nan 8.370 nan 0.000 0.478 101 P HA -0.112 nan 4.420 nan 0.000 0.217 101 P C 1.115 178.431 177.300 0.027 0.000 1.148 101 P CA 0.994 64.216 63.100 0.202 0.000 0.828 101 P CB 0.176 31.979 31.700 0.172 0.000 0.783 102 L N -1.640 119.578 121.223 -0.008 0.000 2.612 102 L HA 0.153 4.492 4.340 -0.000 0.000 0.230 102 L C 0.641 177.401 176.870 -0.183 0.000 1.140 102 L CA 0.020 54.819 54.840 -0.068 0.000 0.896 102 L CB -0.636 41.424 42.059 0.003 0.000 1.065 102 L HN -0.084 nan 8.230 nan 0.000 0.447 103 R N 0.453 120.741 120.500 -0.353 0.000 3.484 103 R HA -0.208 4.131 4.340 -0.000 0.000 0.260 103 R C -0.139 175.782 176.300 -0.630 0.000 1.053 103 R CA 0.473 56.087 56.100 -0.811 0.000 0.703 103 R CB -1.774 28.323 30.300 -0.339 0.000 1.089 103 R HN 0.423 nan 8.270 nan 0.000 0.459 104 R N 1.862 122.148 120.500 -0.358 0.000 2.291 104 R HA 0.059 4.399 4.340 -0.000 0.000 0.333 104 R C 0.658 177.140 176.300 0.302 0.000 1.082 104 R CA -0.028 56.084 56.100 0.021 0.000 0.948 104 R CB 0.264 30.667 30.300 0.172 0.000 1.009 104 R HN 0.277 nan 8.270 nan 0.000 0.460 105 W N 2.470 123.910 121.300 0.233 0.000 2.353 105 W HA 0.208 4.868 4.660 -0.000 0.000 0.377 105 W C 1.214 177.968 176.519 0.391 0.000 1.375 105 W CA -0.942 56.612 57.345 0.348 0.000 1.503 105 W CB -0.366 29.291 29.460 0.328 0.000 1.345 105 W HN 0.475 nan 8.180 nan 0.000 0.683 106 H N 0.989 120.301 119.070 0.404 0.000 2.319 106 H HA -0.200 4.356 4.556 -0.000 0.000 0.297 106 H C 2.105 177.306 175.328 -0.212 0.000 1.097 106 H CA 3.250 59.403 56.048 0.174 0.000 1.285 106 H CB -0.461 29.425 29.762 0.206 0.000 1.368 106 H HN 0.532 nan 8.280 nan 0.000 0.495 107 A N 1.369 123.885 122.820 -0.506 0.000 1.859 107 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 107 A C -0.035 177.224 177.584 -0.543 0.000 1.198 107 A CA 2.024 53.693 52.037 -0.614 0.000 0.629 107 A CB -1.580 16.785 19.000 -1.058 0.000 0.830 107 A HN 0.430 nan 8.150 nan 0.000 0.446 108 P HA -0.186 nan 4.420 nan 0.000 0.215 108 P C 1.463 178.584 177.300 -0.298 0.000 1.153 108 P CA 1.388 64.251 63.100 -0.396 0.000 0.853 108 P CB -0.196 31.294 31.700 -0.349 0.000 0.788 109 Y N 1.166 121.192 120.300 -0.456 0.000 2.070 109 Y HA -0.228 4.322 4.550 -0.000 0.000 0.280 109 Y C 2.102 177.701 175.900 -0.502 0.000 1.148 109 Y CA 1.801 59.564 58.100 -0.561 0.000 1.125 109 Y CB -1.135 36.736 38.460 -0.981 0.000 0.975 109 Y HN -0.186 nan 8.280 nan 0.000 0.492 110 V N -0.668 118.925 119.914 -0.535 0.000 2.626 110 V HA -0.205 3.914 4.120 -0.000 0.000 0.252 110 V C 2.250 178.157 176.094 -0.311 0.000 1.067 110 V CA 2.144 64.171 62.300 -0.456 0.000 1.081 110 V CB -0.986 30.654 31.823 -0.305 0.000 0.686 110 V HN 0.410 nan 8.190 nan 0.000 0.468 111 K N 0.603 120.842 120.400 -0.268 0.000 2.002 111 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 111 K C 1.884 178.382 176.600 -0.170 0.000 1.048 111 K CA 2.286 58.467 56.287 -0.177 0.000 0.930 111 K CB -0.320 32.082 32.500 -0.163 0.000 0.714 111 K HN 0.517 nan 8.250 nan 0.000 0.438 112 D N 0.442 120.702 120.400 -0.233 0.000 2.097 112 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 112 D C 1.770 177.951 176.300 -0.198 0.000 0.989 112 D CA 1.161 55.041 54.000 -0.199 0.000 0.827 112 D CB -0.057 40.608 40.800 -0.225 0.000 0.966 112 D HN 0.220 nan 8.370 nan 0.000 0.456 113 K N 0.319 120.514 120.400 -0.342 0.000 2.147 113 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 113 K C 1.937 178.491 176.600 -0.077 0.000 1.049 113 K CA 1.071 57.196 56.287 -0.270 0.000 0.936 113 K CB -0.004 32.218 32.500 -0.464 0.000 0.722 113 K HN 0.054 nan 8.250 nan 0.000 0.446 114 A N 1.385 124.163 122.820 -0.069 0.000 1.902 114 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 114 A C 1.786 179.448 177.584 0.130 0.000 1.181 114 A CA 1.645 53.722 52.037 0.066 0.000 0.623 114 A CB -0.445 18.570 19.000 0.025 0.000 0.818 114 A HN 0.435 nan 8.150 nan 0.000 0.443 115 E N -0.189 120.047 120.200 0.060 0.000 2.085 115 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 115 E C 1.958 178.654 176.600 0.159 0.000 0.994 115 E CA 1.476 57.931 56.400 0.092 0.000 0.801 115 E CB -0.228 29.497 29.700 0.042 0.000 0.743 115 E HN 0.752 nan 8.360 nan 0.000 0.453 116 E N 0.394 120.668 120.200 0.124 0.000 2.110 116 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 116 E C 1.662 178.471 176.600 0.349 0.000 0.988 116 E CA 0.852 57.349 56.400 0.163 0.000 0.804 116 E CB -0.206 29.560 29.700 0.110 0.000 0.745 116 E HN 0.421 nan 8.360 nan 0.000 0.458 117 W N 1.669 123.015 121.300 0.078 0.000 2.354 117 W HA -0.222 4.438 4.660 -0.000 0.000 0.315 117 W C 2.002 178.591 176.519 0.117 0.000 1.206 117 W CA 0.756 58.156 57.345 0.092 0.000 1.290 117 W CB 0.088 29.574 29.460 0.043 0.000 1.152 117 W HN -0.018 nan 8.180 nan 0.000 0.489 118 R N -0.443 120.154 120.500 0.163 0.000 2.073 118 R HA -0.238 4.102 4.340 -0.000 0.000 0.234 118 R C 2.108 178.433 176.300 0.041 0.000 1.134 118 R CA 1.824 57.906 56.100 -0.030 0.000 0.952 118 R CB -1.603 28.712 30.300 0.025 0.000 0.850 118 R HN 0.393 nan 8.270 nan 0.000 0.433 119 Y N 1.998 122.325 120.300 0.045 0.000 2.207 119 Y HA -0.249 4.300 4.550 -0.000 0.000 0.287 119 Y C 2.359 178.342 175.900 0.138 0.000 1.156 119 Y CA 1.921 60.072 58.100 0.086 0.000 1.182 119 Y CB -0.082 38.444 38.460 0.110 0.000 0.979 119 Y HN -0.007 nan 8.280 nan 0.000 0.521 120 T N -0.340 114.489 114.554 0.459 0.000 2.708 120 T HA -0.224 4.126 4.350 -0.000 0.000 0.266 120 T C 1.346 176.084 174.700 0.062 0.000 1.037 120 T CA 1.679 64.010 62.100 0.385 0.000 1.146 120 T CB -0.502 68.669 68.868 0.505 0.000 0.865 120 T HN 0.456 nan 8.240 nan 0.000 0.435 121 D N 0.428 120.746 120.400 -0.137 0.000 2.104 121 D HA -0.105 4.535 4.640 -0.000 0.000 0.194 121 D C 2.380 178.557 176.300 -0.205 0.000 0.994 121 D CA 1.161 54.986 54.000 -0.291 0.000 0.830 121 D CB 0.000 40.523 40.800 -0.461 0.000 0.959 121 D HN 0.151 nan 8.370 nan 0.000 0.452 122 R N -1.197 119.204 120.500 -0.164 0.000 2.081 122 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 122 R C 2.124 178.308 176.300 -0.193 0.000 1.131 122 R CA 1.217 57.210 56.100 -0.178 0.000 0.960 122 R CB -0.576 29.599 30.300 -0.208 0.000 0.856 122 R HN 0.264 nan 8.270 nan 0.000 0.436 123 F N 1.222 120.976 119.950 -0.326 0.000 2.043 123 F HA -0.251 4.276 4.527 -0.000 0.000 0.297 123 F C 1.589 177.167 175.800 -0.370 0.000 1.121 123 F CA 1.715 59.467 58.000 -0.415 0.000 1.199 123 F CB -0.521 38.001 39.000 -0.796 0.000 0.968 123 F HN -0.064 nan 8.300 nan 0.000 0.478 124 L N 0.000 120.754 121.223 -0.781 0.000 2.042 124 L HA -0.265 4.074 4.340 -0.000 0.000 0.210 124 L C 2.602 179.270 176.870 -0.337 0.000 1.076 124 L CA 1.752 56.078 54.840 -0.855 0.000 0.749 124 L CB -1.034 40.541 42.059 -0.805 0.000 0.893 124 L HN 0.307 nan 8.230 nan 0.000 0.432 125 Q N -0.236 119.426 119.800 -0.229 0.000 2.079 125 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 125 Q C 2.348 178.278 176.000 -0.116 0.000 0.974 125 Q CA 1.467 57.207 55.803 -0.105 0.000 0.840 125 Q CB -0.366 28.308 28.738 -0.106 0.000 0.898 125 Q HN 0.621 nan 8.270 nan 0.000 0.430 126 G N -0.345 108.344 108.800 -0.185 0.000 2.421 126 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 126 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 126 G C 1.151 175.949 174.900 -0.170 0.000 1.143 126 G CA 0.391 45.396 45.100 -0.158 0.000 0.784 126 G HN 0.353 nan 8.290 nan 0.000 0.541 127 Y N 2.602 122.646 120.300 -0.427 0.000 2.163 127 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 127 Y C 3.154 178.964 175.900 -0.150 0.000 1.136 127 Y CA 2.064 59.927 58.100 -0.396 0.000 1.147 127 Y CB -0.091 37.879 38.460 -0.817 0.000 0.987 127 Y HN 0.302 nan 8.280 nan 0.000 0.509 128 S N 0.292 116.083 115.700 0.151 0.000 2.355 128 S HA -0.149 4.321 4.470 -0.000 0.000 0.222 128 S C 2.210 176.787 174.600 -0.039 0.000 1.031 128 S CA 0.846 59.117 58.200 0.118 0.000 0.993 128 S CB -1.118 62.205 63.200 0.205 0.000 0.859 128 S HN 0.485 nan 8.310 nan 0.000 0.453 129 A N 1.569 124.359 122.820 -0.051 0.000 2.015 129 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 129 A C 1.868 179.396 177.584 -0.094 0.000 1.163 129 A CA 1.658 53.655 52.037 -0.067 0.000 0.646 129 A CB -0.837 18.126 19.000 -0.062 0.000 0.806 129 A HN 0.520 nan 8.150 nan 0.000 0.448 130 D N -0.994 119.326 120.400 -0.133 0.000 2.340 130 D HA 0.238 4.878 4.640 -0.000 0.000 0.220 130 D C 1.035 177.227 176.300 -0.181 0.000 1.039 130 D CA 0.916 54.827 54.000 -0.147 0.000 0.866 130 D CB -0.284 40.420 40.800 -0.161 0.000 0.913 130 D HN 0.500 nan 8.370 nan 0.000 0.523 131 G N 1.599 110.280 108.800 -0.198 0.000 2.363 131 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.286 131 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.286 131 G C 0.649 175.389 174.900 -0.266 0.000 0.975 131 G CA 0.404 45.388 45.100 -0.194 0.000 1.309 131 G HN 0.430 nan 8.290 nan 0.000 0.491 132 Q N -0.580 118.914 119.800 -0.511 0.000 2.384 132 Q HA 0.105 4.445 4.340 -0.000 0.000 0.207 132 Q C 2.543 178.386 176.000 -0.261 0.000 0.904 132 Q CA 0.821 56.306 55.803 -0.529 0.000 0.933 132 Q CB 0.114 28.270 28.738 -0.970 0.000 1.077 132 Q HN 0.861 nan 8.270 nan 0.000 0.522 133 I N -0.944 119.544 120.570 -0.136 0.000 2.614 133 I HA -0.173 3.997 4.170 -0.000 0.000 0.258 133 I C 1.792 177.942 176.117 0.054 0.000 1.189 133 I CA 1.024 62.375 61.300 0.086 0.000 1.462 133 I CB -0.546 37.520 38.000 0.109 0.000 1.092 133 I HN -0.054 nan 8.210 nan 0.000 0.442 134 R N 1.571 122.068 120.500 -0.005 0.000 2.133 134 R HA -0.114 4.226 4.340 -0.000 0.000 0.247 134 R C 2.066 178.386 176.300 0.033 0.000 1.151 134 R CA 1.661 57.766 56.100 0.007 0.000 0.971 134 R CB -0.632 29.655 30.300 -0.021 0.000 0.866 134 R HN 0.536 nan 8.270 nan 0.000 0.447 135 A N 0.350 123.189 122.820 0.032 0.000 2.251 135 A HA 0.101 4.421 4.320 -0.000 0.000 0.209 135 A C 0.879 178.523 177.584 0.100 0.000 1.187 135 A CA -0.190 51.877 52.037 0.050 0.000 0.823 135 A CB -0.069 18.947 19.000 0.025 0.000 0.846 135 A HN 0.179 nan 8.150 nan 0.000 0.486 136 M N 1.546 121.232 119.600 0.143 0.000 2.146 136 M HA 0.142 4.622 4.480 -0.000 0.000 0.357 136 M C -0.044 176.395 176.300 0.232 0.000 1.261 136 M CA -0.457 54.973 55.300 0.216 0.000 1.106 136 M CB 0.410 33.176 32.600 0.276 0.000 1.612 136 M HN 0.382 nan 8.290 nan 0.000 0.470 137 N N 6.336 125.206 118.700 0.283 0.000 2.411 137 N HA 0.017 4.756 4.740 -0.000 0.000 0.261 137 N C -2.173 173.524 175.510 0.311 0.000 1.248 137 N CA -0.769 52.463 53.050 0.304 0.000 0.885 137 N CB 1.059 39.810 38.487 0.440 0.000 1.062 137 N HN 0.442 nan 8.380 nan 0.000 0.471 138 P HA -0.116 nan 4.420 nan 0.000 0.213 138 P C 1.201 178.640 177.300 0.232 0.000 1.170 138 P CA 1.758 64.987 63.100 0.215 0.000 0.902 138 P CB 0.098 31.898 31.700 0.166 0.000 0.789 139 T N -1.327 113.369 114.554 0.236 0.000 2.684 139 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 139 T C 1.427 176.313 174.700 0.310 0.000 1.036 139 T CA 1.130 63.380 62.100 0.250 0.000 1.148 139 T CB -0.971 68.053 68.868 0.259 0.000 0.863 139 T HN 0.293 nan 8.240 nan 0.000 0.436 140 W N 2.748 124.085 121.300 0.061 0.000 2.338 140 W HA -0.159 4.500 4.660 -0.000 0.000 0.304 140 W C 2.369 179.013 176.519 0.208 0.000 1.212 140 W CA 1.381 58.689 57.345 -0.062 0.000 1.264 140 W CB -0.395 28.757 29.460 -0.513 0.000 1.142 140 W HN 0.177 nan 8.180 nan 0.000 0.512 141 R N 0.571 121.189 120.500 0.195 0.000 2.062 141 R HA -0.159 4.181 4.340 -0.000 0.000 0.231 141 R C 1.778 178.220 176.300 0.236 0.000 1.136 141 R CA 2.139 58.349 56.100 0.184 0.000 0.948 141 R CB -0.788 29.682 30.300 0.284 0.000 0.845 141 R HN 0.005 nan 8.270 nan 0.000 0.430 142 D N -0.411 120.127 120.400 0.229 0.000 2.317 142 D HA -0.102 4.538 4.640 -0.000 0.000 0.211 142 D C 1.369 177.684 176.300 0.025 0.000 0.966 142 D CA 0.869 54.961 54.000 0.152 0.000 0.876 142 D CB 0.333 41.199 40.800 0.109 0.000 0.927 142 D HN 0.484 nan 8.370 nan 0.000 0.519 143 E N -0.792 119.429 120.200 0.034 0.000 2.279 143 E HA -0.000 4.350 4.350 -0.000 0.000 0.199 143 E C 1.367 177.853 176.600 -0.190 0.000 0.893 143 E CA -0.049 56.284 56.400 -0.111 0.000 0.978 143 E CB 0.233 29.866 29.700 -0.112 0.000 0.964 143 E HN 0.025 nan 8.360 nan 0.000 0.486 144 F N 0.704 120.617 119.950 -0.062 0.000 2.512 144 F HA 0.147 4.674 4.527 -0.000 0.000 0.296 144 F C 1.968 177.749 175.800 -0.032 0.000 1.110 144 F CA 0.557 58.513 58.000 -0.075 0.000 1.446 144 F CB 0.179 38.759 39.000 -0.700 0.000 1.092 144 F HN 0.058 nan 8.300 nan 0.000 0.554 145 I N -0.792 119.767 120.570 -0.018 0.000 2.685 145 I HA -0.157 4.012 4.170 -0.000 0.000 0.251 145 I C 2.453 178.736 176.117 0.276 0.000 1.102 145 I CA 0.510 61.910 61.300 0.167 0.000 1.442 145 I CB -0.410 37.651 38.000 0.102 0.000 1.194 145 I HN 0.088 nan 8.210 nan 0.000 0.448 146 N N 1.615 120.454 118.700 0.232 0.000 2.120 146 N HA -0.234 4.506 4.740 -0.000 0.000 0.188 146 N C 2.063 177.578 175.510 0.009 0.000 1.024 146 N CA 1.603 54.752 53.050 0.165 0.000 0.852 146 N CB 0.185 38.636 38.487 -0.060 0.000 1.003 146 N HN 0.272 nan 8.380 nan 0.000 0.424 147 R N -1.057 119.385 120.500 -0.097 0.000 2.055 147 R HA -0.026 4.314 4.340 -0.000 0.000 0.221 147 R C 1.948 178.126 176.300 -0.203 0.000 1.154 147 R CA 0.703 56.638 56.100 -0.276 0.000 0.975 147 R CB -0.321 29.620 30.300 -0.599 0.000 0.869 147 R HN 0.203 nan 8.270 nan 0.000 0.437 148 Y N -0.888 119.539 120.300 0.211 0.000 2.269 148 Y HA -0.138 4.412 4.550 -0.000 0.000 0.294 148 Y C 2.247 178.497 175.900 0.584 0.000 1.120 148 Y CA 1.032 59.418 58.100 0.477 0.000 1.159 148 Y CB -0.405 38.323 38.460 0.446 0.000 1.024 148 Y HN 0.277 nan 8.280 nan 0.000 0.532 149 W N 1.054 122.517 121.300 0.271 0.000 2.381 149 W HA -0.119 4.541 4.660 -0.000 0.000 0.301 149 W C 2.106 178.610 176.519 -0.025 0.000 1.205 149 W CA 1.214 58.417 57.345 -0.237 0.000 1.285 149 W CB -0.447 28.804 29.460 -0.348 0.000 1.133 149 W HN 0.164 nan 8.180 nan 0.000 0.521 150 G N 0.850 109.681 108.800 0.051 0.000 2.440 150 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 150 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 150 G C 1.619 176.465 174.900 -0.091 0.000 1.154 150 G CA 1.641 46.679 45.100 -0.103 0.000 0.767 150 G HN 0.386 nan 8.290 nan 0.000 0.552 151 A N 0.194 123.045 122.820 0.052 0.000 1.978 151 A HA 0.033 4.353 4.320 -0.000 0.000 0.220 151 A C 2.116 179.570 177.584 -0.217 0.000 1.170 151 A CA 1.457 53.531 52.037 0.062 0.000 0.636 151 A CB -0.532 18.598 19.000 0.217 0.000 0.810 151 A HN 0.403 nan 8.150 nan 0.000 0.448 152 F N 0.381 120.068 119.950 -0.438 0.000 2.408 152 F HA -0.076 4.450 4.527 -0.000 0.000 0.300 152 F C 1.722 177.139 175.800 -0.638 0.000 1.090 152 F CA 0.912 58.581 58.000 -0.552 0.000 1.427 152 F CB -0.211 38.533 39.000 -0.426 0.000 1.070 152 F HN 0.284 nan 8.300 nan 0.000 0.549 153 L N -0.961 119.849 121.223 -0.690 0.000 2.079 153 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 153 L C 2.014 178.340 176.870 -0.906 0.000 1.081 153 L CA 1.733 56.094 54.840 -0.798 0.000 0.752 153 L CB -0.616 40.990 42.059 -0.755 0.000 0.896 153 L HN 0.044 nan 8.230 nan 0.000 0.433 154 F N 0.111 119.480 119.950 -0.968 0.000 2.325 154 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 154 F C 2.523 177.631 175.800 -1.152 0.000 1.090 154 F CA 1.297 58.619 58.000 -1.130 0.000 1.392 154 F CB -0.824 37.034 39.000 -1.904 0.000 1.053 154 F HN 0.291 nan 8.300 nan 0.000 0.521 155 N N 0.803 118.771 118.700 -1.220 0.000 2.058 155 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 155 N C 1.721 176.964 175.510 -0.445 0.000 1.037 155 N CA 1.547 54.199 53.050 -0.664 0.000 0.848 155 N CB -0.017 38.101 38.487 -0.615 0.000 1.021 155 N HN 0.189 nan 8.380 nan 0.000 0.422 156 E N 0.036 119.830 120.200 -0.675 0.000 2.110 156 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 156 E C 1.750 178.212 176.600 -0.231 0.000 0.988 156 E CA 0.639 56.798 56.400 -0.401 0.000 0.804 156 E CB -0.655 28.778 29.700 -0.445 0.000 0.745 156 E HN 0.545 nan 8.360 nan 0.000 0.458 157 Y N 1.449 121.510 120.300 -0.398 0.000 2.200 157 Y HA -0.094 4.456 4.550 -0.000 0.000 0.290 157 Y C 2.340 178.118 175.900 -0.203 0.000 1.137 157 Y CA 1.789 59.727 58.100 -0.270 0.000 1.163 157 Y CB -0.606 37.614 38.460 -0.400 0.000 0.988 157 Y HN 0.015 nan 8.280 nan 0.000 0.518 158 G N 0.361 108.996 108.800 -0.275 0.000 2.418 158 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 158 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 158 G C 1.660 176.308 174.900 -0.421 0.000 1.158 158 G CA 1.119 46.018 45.100 -0.334 0.000 0.771 158 G HN 0.450 nan 8.290 nan 0.000 0.545 159 L N -0.354 120.748 121.223 -0.201 0.000 2.141 159 L HA 0.015 4.355 4.340 -0.000 0.000 0.209 159 L C 2.565 179.412 176.870 -0.038 0.000 1.094 159 L CA 0.909 55.685 54.840 -0.107 0.000 0.763 159 L CB -0.505 41.563 42.059 0.015 0.000 0.908 159 L HN 0.299 nan 8.230 nan 0.000 0.437 160 F N 1.606 121.393 119.950 -0.271 0.000 2.051 160 F HA -0.216 4.311 4.527 -0.000 0.000 0.296 160 F C 2.069 177.677 175.800 -0.320 0.000 1.122 160 F CA 1.919 59.763 58.000 -0.260 0.000 1.201 160 F CB -0.854 37.909 39.000 -0.395 0.000 0.978 160 F HN 0.027 nan 8.300 nan 0.000 0.472 161 N N 0.345 118.149 118.700 -1.494 0.000 2.258 161 N HA -0.182 4.558 4.740 -0.000 0.000 0.187 161 N C 1.891 176.696 175.510 -1.175 0.000 1.012 161 N CA 0.993 52.998 53.050 -1.741 0.000 0.870 161 N CB -0.379 36.646 38.487 -2.436 0.000 0.977 161 N HN 0.477 nan 8.380 nan 0.000 0.434 162 A N 0.152 122.462 122.820 -0.850 0.000 2.131 162 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 162 A C 1.081 178.433 177.584 -0.388 0.000 1.158 162 A CA 1.324 53.075 52.037 -0.476 0.000 0.665 162 A CB -0.550 18.218 19.000 -0.387 0.000 0.795 162 A HN 0.399 nan 8.150 nan 0.000 0.460 163 H N -0.583 118.286 119.070 -0.335 0.000 2.539 163 H HA 0.071 4.627 4.556 -0.000 0.000 0.269 163 H C 2.342 177.557 175.328 -0.188 0.000 0.980 163 H CA 0.699 56.651 56.048 -0.160 0.000 1.152 163 H CB 0.152 29.880 29.762 -0.056 0.000 1.407 163 H HN 0.656 nan 8.280 nan 0.000 0.564 164 S N 0.013 115.596 115.700 -0.194 0.000 2.356 164 S HA -0.286 4.183 4.470 -0.000 0.000 0.223 164 S C 2.084 176.639 174.600 -0.075 0.000 1.032 164 S CA 1.403 59.513 58.200 -0.150 0.000 1.005 164 S CB -0.126 62.967 63.200 -0.179 0.000 0.867 164 S HN 0.539 nan 8.310 nan 0.000 0.449 165 Q N 1.396 121.156 119.800 -0.065 0.000 2.084 165 Q HA -0.032 4.307 4.340 -0.000 0.000 0.202 165 Q C 2.309 178.293 176.000 -0.028 0.000 0.978 165 Q CA 1.584 57.365 55.803 -0.037 0.000 0.844 165 Q CB -0.981 27.734 28.738 -0.039 0.000 0.898 165 Q HN 0.716 nan 8.270 nan 0.000 0.426 166 G N 0.307 109.111 108.800 0.006 0.000 2.440 166 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 166 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 166 G C 1.449 176.263 174.900 -0.144 0.000 1.154 166 G CA 0.928 46.030 45.100 0.003 0.000 0.767 166 G HN 0.508 nan 8.290 nan 0.000 0.552 167 A N 0.595 123.365 122.820 -0.083 0.000 1.978 167 A HA -0.062 4.258 4.320 -0.000 0.000 0.220 167 A C 2.323 179.847 177.584 -0.100 0.000 1.170 167 A CA 2.249 54.224 52.037 -0.103 0.000 0.636 167 A CB -0.303 18.663 19.000 -0.056 0.000 0.810 167 A HN 0.375 nan 8.150 nan 0.000 0.448 168 R N -0.591 119.861 120.500 -0.081 0.000 2.156 168 R HA 0.065 4.405 4.340 -0.000 0.000 0.207 168 R C 1.378 177.673 176.300 -0.007 0.000 1.040 168 R CA 1.373 57.450 56.100 -0.038 0.000 1.013 168 R CB -0.088 30.189 30.300 -0.039 0.000 0.931 168 R HN 0.402 nan 8.270 nan 0.000 0.465 169 E N 0.502 120.590 120.200 -0.186 0.000 2.364 169 E HA 0.245 4.595 4.350 -0.000 0.000 0.196 169 E C 0.097 176.071 176.600 -1.042 0.000 0.990 169 E CA 0.558 56.744 56.400 -0.358 0.000 0.886 169 E CB 0.089 29.604 29.700 -0.310 0.000 0.866 169 E HN 0.312 nan 8.360 nan 0.000 0.493 170 A N 2.096 124.095 122.820 -1.368 0.000 2.591 170 A HA -0.086 4.234 4.320 -0.000 0.000 0.244 170 A C 0.949 177.632 177.584 -1.501 0.000 1.031 170 A CA 0.063 50.871 52.037 -2.049 0.000 0.767 170 A CB 0.029 18.362 19.000 -1.111 0.000 0.942 170 A HN 0.058 nan 8.150 nan 0.000 0.514 171 L N 2.244 122.574 121.223 -1.489 0.000 2.622 171 L HA 0.060 4.400 4.340 -0.000 0.000 0.233 171 L C 1.294 177.579 176.870 -0.975 0.000 1.156 171 L CA 1.645 55.810 54.840 -1.125 0.000 0.866 171 L CB -1.922 39.274 42.059 -1.438 0.000 0.980 171 L HN 0.933 nan 8.230 nan 0.000 0.448 172 S N -3.418 111.768 115.700 -0.857 0.000 2.565 172 S HA 0.305 4.775 4.470 -0.000 0.000 0.269 172 S C 0.415 174.704 174.600 -0.518 0.000 1.153 172 S CA -0.321 57.405 58.200 -0.791 0.000 0.835 172 S CB 1.265 63.946 63.200 -0.865 0.000 1.122 172 S HN 0.104 nan 8.310 nan 0.000 0.462 173 D N 1.590 121.797 120.400 -0.322 0.000 2.097 173 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 173 D C 2.089 178.280 176.300 -0.182 0.000 0.989 173 D CA 1.690 55.562 54.000 -0.215 0.000 0.827 173 D CB -0.910 39.834 40.800 -0.093 0.000 0.966 173 D HN 0.624 nan 8.370 nan 0.000 0.456 174 V N -0.361 119.488 119.914 -0.108 0.000 2.407 174 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 174 V C 2.411 178.537 176.094 0.053 0.000 1.055 174 V CA 2.204 64.499 62.300 -0.009 0.000 1.049 174 V CB -1.760 30.085 31.823 0.038 0.000 0.662 174 V HN 0.479 nan 8.190 nan 0.000 0.455 175 T N -0.586 113.937 114.554 -0.052 0.000 2.851 175 T HA -0.149 4.201 4.350 -0.000 0.000 0.262 175 T C 2.034 176.537 174.700 -0.329 0.000 1.043 175 T CA 1.250 63.253 62.100 -0.163 0.000 1.140 175 T CB -0.446 68.367 68.868 -0.093 0.000 0.872 175 T HN 0.589 nan 8.240 nan 0.000 0.446 176 R N 1.116 121.397 120.500 -0.365 0.000 2.083 176 R HA -0.070 4.270 4.340 -0.000 0.000 0.237 176 R C 2.230 178.266 176.300 -0.441 0.000 1.137 176 R CA 1.724 57.586 56.100 -0.396 0.000 0.951 176 R CB -0.918 29.158 30.300 -0.374 0.000 0.851 176 R HN 0.311 nan 8.270 nan 0.000 0.434 177 V N 0.772 120.414 119.914 -0.453 0.000 2.332 177 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 177 V C 2.364 177.869 176.094 -0.982 0.000 1.055 177 V CA 2.169 64.048 62.300 -0.702 0.000 1.038 177 V CB -0.426 31.083 31.823 -0.523 0.000 0.651 177 V HN 0.421 nan 8.190 nan 0.000 0.450 178 S N -0.209 115.062 115.700 -0.716 0.000 2.368 178 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 178 S C 1.937 175.601 174.600 -1.560 0.000 1.030 178 S CA 1.072 58.710 58.200 -0.936 0.000 0.999 178 S CB -0.297 62.514 63.200 -0.648 0.000 0.844 178 S HN 0.314 nan 8.310 nan 0.000 0.459 179 L N 1.534 122.041 121.223 -1.193 0.000 2.012 179 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 179 L C 2.744 179.426 176.870 -0.312 0.000 1.073 179 L CA 2.044 56.477 54.840 -0.679 0.000 0.748 179 L CB -1.792 40.109 42.059 -0.263 0.000 0.891 179 L HN 0.326 nan 8.230 nan 0.000 0.431 180 A N -0.804 121.801 122.820 -0.359 0.000 1.908 180 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 180 A C 2.221 179.811 177.584 0.009 0.000 1.181 180 A CA 1.518 53.451 52.037 -0.173 0.000 0.627 180 A CB -0.837 18.000 19.000 -0.271 0.000 0.818 180 A HN 0.429 nan 8.150 nan 0.000 0.445 181 F N -2.138 117.575 119.950 -0.394 0.000 2.325 181 F HA -0.181 4.345 4.527 -0.000 0.000 0.299 181 F C 2.250 178.033 175.800 -0.029 0.000 1.090 181 F CA -0.086 57.676 58.000 -0.397 0.000 1.392 181 F CB -0.190 38.430 39.000 -0.633 0.000 1.053 181 F HN 0.352 nan 8.300 nan 0.000 0.521 182 W N 0.751 122.079 121.300 0.047 0.000 2.409 182 W HA 0.021 4.681 4.660 -0.000 0.000 0.299 182 W C 2.499 178.905 176.519 -0.188 0.000 1.203 182 W CA 0.984 58.299 57.345 -0.050 0.000 1.298 182 W CB -1.731 27.671 29.460 -0.097 0.000 1.127 182 W HN -0.047 nan 8.180 nan 0.000 0.528 183 G N -0.170 108.501 108.800 -0.216 0.000 2.433 183 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.216 183 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.216 183 G C 1.476 176.463 174.900 0.146 0.000 1.186 183 G CA 0.770 45.658 45.100 -0.353 0.000 0.779 183 G HN 0.120 nan 8.290 nan 0.000 0.543 184 F N 1.708 121.689 119.950 0.052 0.000 2.202 184 F HA -0.034 4.493 4.527 -0.000 0.000 0.301 184 F C 2.114 177.890 175.800 -0.041 0.000 1.082 184 F CA 1.567 59.577 58.000 0.017 0.000 1.313 184 F CB -0.044 38.993 39.000 0.062 0.000 1.024 184 F HN 0.103 nan 8.300 nan 0.000 0.495 185 D N -0.397 120.045 120.400 0.070 0.000 2.183 185 D HA -0.112 4.528 4.640 -0.000 0.000 0.203 185 D C 2.212 178.506 176.300 -0.010 0.000 0.969 185 D CA 0.788 54.748 54.000 -0.067 0.000 0.842 185 D CB -0.007 40.780 40.800 -0.021 0.000 0.957 185 D HN 0.064 nan 8.370 nan 0.000 0.484 186 K N 0.339 120.746 120.400 0.011 0.000 2.062 186 K HA -0.046 4.273 4.320 -0.000 0.000 0.205 186 K C 2.042 178.535 176.600 -0.178 0.000 1.051 186 K CA 0.232 56.522 56.287 0.004 0.000 0.941 186 K CB -0.480 32.069 32.500 0.080 0.000 0.719 186 K HN 0.199 nan 8.250 nan 0.000 0.440 187 I N 2.381 122.705 120.570 -0.409 0.000 2.286 187 I HA -0.260 3.909 4.170 -0.000 0.000 0.248 187 I C 1.806 177.598 176.117 -0.542 0.000 1.115 187 I CA 1.597 62.465 61.300 -0.719 0.000 1.392 187 I CB -0.449 36.700 38.000 -1.418 0.000 1.065 187 I HN 0.106 nan 8.210 nan 0.000 0.418 188 D N 0.289 120.383 120.400 -0.510 0.000 2.104 188 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 188 D C 2.156 178.339 176.300 -0.195 0.000 0.994 188 D CA 1.492 55.267 54.000 -0.376 0.000 0.830 188 D CB -0.076 40.539 40.800 -0.308 0.000 0.959 188 D HN 0.303 nan 8.370 nan 0.000 0.452 189 I N 1.049 121.568 120.570 -0.085 0.000 2.208 189 I HA -0.217 3.952 4.170 -0.000 0.000 0.245 189 I C 2.521 178.511 176.117 -0.212 0.000 1.097 189 I CA 1.159 62.426 61.300 -0.054 0.000 1.363 189 I CB -1.608 36.406 38.000 0.023 0.000 1.051 189 I HN 0.018 nan 8.210 nan 0.000 0.413 190 A N 0.293 122.937 122.820 -0.293 0.000 1.933 190 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 190 A C 2.234 179.576 177.584 -0.404 0.000 1.175 190 A CA 1.487 53.282 52.037 -0.403 0.000 0.628 190 A CB -0.621 18.150 19.000 -0.382 0.000 0.814 190 A HN 0.553 nan 8.150 nan 0.000 0.444 191 Q N -1.326 118.261 119.800 -0.355 0.000 2.230 191 Q HA -0.018 4.322 4.340 -0.000 0.000 0.202 191 Q C 2.005 177.830 176.000 -0.292 0.000 0.963 191 Q CA 1.032 56.638 55.803 -0.329 0.000 0.866 191 Q CB -0.173 28.362 28.738 -0.339 0.000 0.931 191 Q HN 0.535 nan 8.270 nan 0.000 0.452 192 M N 0.065 119.501 119.600 -0.273 0.000 2.200 192 M HA -0.060 4.420 4.480 -0.000 0.000 0.265 192 M C 2.107 178.097 176.300 -0.517 0.000 1.066 192 M CA 1.234 56.332 55.300 -0.337 0.000 1.127 192 M CB -0.510 32.016 32.600 -0.124 0.000 1.379 192 M HN 0.246 nan 8.290 nan 0.000 0.420 193 I N 0.088 120.426 120.570 -0.386 0.000 2.361 193 I HA -0.303 3.867 4.170 -0.000 0.000 0.251 193 I C 2.526 178.451 176.117 -0.321 0.000 1.133 193 I CA 1.209 62.269 61.300 -0.400 0.000 1.413 193 I CB -0.347 37.229 38.000 -0.707 0.000 1.073 193 I HN 0.317 nan 8.210 nan 0.000 0.424 194 Q N 0.975 120.585 119.800 -0.316 0.000 2.269 194 Q HA -0.131 4.209 4.340 -0.000 0.000 0.201 194 Q C 1.964 177.875 176.000 -0.148 0.000 0.946 194 Q CA 1.180 56.855 55.803 -0.215 0.000 0.877 194 Q CB -0.204 28.389 28.738 -0.241 0.000 0.963 194 Q HN 0.423 nan 8.270 nan 0.000 0.472 195 L N 0.689 121.786 121.223 -0.210 0.000 2.083 195 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 195 L C 2.153 178.966 176.870 -0.096 0.000 1.083 195 L CA 2.215 56.981 54.840 -0.124 0.000 0.752 195 L CB -0.465 41.516 42.059 -0.130 0.000 0.899 195 L HN 0.430 nan 8.230 nan 0.000 0.433 196 E N -0.709 119.328 120.200 -0.273 0.000 2.072 196 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 196 E C 2.297 178.953 176.600 0.093 0.000 0.985 196 E CA 0.991 57.363 56.400 -0.046 0.000 0.801 196 E CB -0.048 29.627 29.700 -0.042 0.000 0.750 196 E HN 0.482 nan 8.360 nan 0.000 0.452 197 R N -0.232 120.308 120.500 0.066 0.000 2.073 197 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 197 R C 2.573 178.956 176.300 0.138 0.000 1.134 197 R CA 1.151 57.344 56.100 0.155 0.000 0.952 197 R CB -0.573 29.864 30.300 0.228 0.000 0.850 197 R HN 0.255 nan 8.270 nan 0.000 0.433 198 G N 0.641 109.510 108.800 0.114 0.000 2.432 198 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.219 198 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.219 198 G C 1.195 176.173 174.900 0.129 0.000 1.135 198 G CA 0.324 45.494 45.100 0.118 0.000 0.767 198 G HN 0.237 nan 8.290 nan 0.000 0.550 199 F N 1.101 121.036 119.950 -0.025 0.000 2.113 199 F HA 0.125 4.652 4.527 -0.000 0.000 0.297 199 F C 2.423 178.162 175.800 -0.101 0.000 1.103 199 F CA 0.899 58.880 58.000 -0.033 0.000 1.248 199 F CB -0.294 38.707 39.000 0.003 0.000 0.999 199 F HN 0.039 nan 8.300 nan 0.000 0.475 200 L N -0.071 120.991 121.223 -0.268 0.000 2.131 200 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 200 L C 2.706 179.291 176.870 -0.476 0.000 1.092 200 L CA 1.089 55.561 54.840 -0.613 0.000 0.759 200 L CB -1.088 40.240 42.059 -1.218 0.000 0.903 200 L HN 0.242 nan 8.230 nan 0.000 0.435 201 A N -0.140 122.569 122.820 -0.185 0.000 1.972 201 A HA -0.194 4.125 4.320 -0.000 0.000 0.219 201 A C 2.335 179.912 177.584 -0.011 0.000 1.169 201 A CA 1.507 53.610 52.037 0.111 0.000 0.635 201 A CB -0.241 18.886 19.000 0.212 0.000 0.810 201 A HN 0.331 nan 8.150 nan 0.000 0.446 202 K N -0.440 119.891 120.400 -0.115 0.000 2.116 202 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 202 K C 1.768 178.255 176.600 -0.189 0.000 1.052 202 K CA 1.479 57.688 56.287 -0.130 0.000 0.952 202 K CB -0.204 32.219 32.500 -0.127 0.000 0.729 202 K HN 0.783 nan 8.250 nan 0.000 0.446 203 I N -2.625 117.749 120.570 -0.327 0.000 3.645 203 I HA 0.096 4.266 4.170 -0.000 0.000 0.300 203 I C 0.032 176.057 176.117 -0.154 0.000 1.260 203 I CA -0.045 61.092 61.300 -0.273 0.000 1.365 203 I CB 0.710 38.460 38.000 -0.417 0.000 1.077 203 I HN -0.310 nan 8.210 nan 0.000 0.439 204 V N 3.892 123.730 119.914 -0.128 0.000 2.326 204 V HA 0.435 4.555 4.120 -0.000 0.000 0.281 204 V C -2.361 173.766 176.094 0.054 0.000 1.015 204 V CA -1.565 60.723 62.300 -0.021 0.000 0.823 204 V CB 0.787 32.609 31.823 -0.002 0.000 1.009 204 V HN 0.065 nan 8.190 nan 0.000 0.436 205 P HA 0.233 nan 4.420 nan 0.000 0.264 205 P C 1.065 178.415 177.300 0.083 0.000 1.193 205 P CA 1.302 64.432 63.100 0.051 0.000 0.763 205 P CB 0.708 32.426 31.700 0.030 0.000 0.810 206 G N 2.292 111.139 108.800 0.078 0.000 2.199 206 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 206 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 206 G C 0.022 174.970 174.900 0.081 0.000 0.982 206 G CA -0.479 44.660 45.100 0.065 0.000 0.632 206 G HN 0.533 nan 8.290 nan 0.000 0.529 207 F N 2.508 122.458 119.950 0.001 0.000 2.471 207 F HA 0.537 5.063 4.527 -0.000 0.000 0.365 207 F C 0.313 176.114 175.800 0.000 0.000 1.095 207 F CA -0.583 57.421 58.000 0.006 0.000 1.174 207 F CB 0.844 39.850 39.000 0.010 0.000 1.105 207 F HN 0.056 nan 8.300 nan 0.000 0.535 208 D N 4.890 125.135 120.400 -0.258 0.000 2.313 208 D HA 0.077 4.717 4.640 -0.000 0.000 0.239 208 D C 0.828 177.082 176.300 -0.076 0.000 1.142 208 D CA -0.258 53.676 54.000 -0.111 0.000 0.847 208 D CB 0.920 41.637 40.800 -0.138 0.000 1.082 208 D HN 0.730 nan 8.370 nan 0.000 0.480 209 E N 1.780 122.041 120.200 0.102 0.000 2.418 209 E HA -0.055 4.295 4.350 -0.000 0.000 0.197 209 E C 0.570 177.195 176.600 0.042 0.000 1.026 209 E CA -0.178 56.305 56.400 0.138 0.000 0.862 209 E CB 0.080 29.864 29.700 0.141 0.000 0.799 209 E HN 0.222 nan 8.360 nan 0.000 0.518 210 S N 0.998 116.698 115.700 -0.001 0.000 2.561 210 S HA -0.061 4.409 4.470 -0.000 0.000 0.294 210 S C 1.211 175.802 174.600 -0.014 0.000 1.294 210 S CA 0.534 58.725 58.200 -0.014 0.000 1.055 210 S CB 0.840 64.024 63.200 -0.027 0.000 0.819 210 S HN 0.452 nan 8.310 nan 0.000 0.503 211 T N 2.823 117.378 114.554 0.001 0.000 3.088 211 T HA 0.174 4.524 4.350 -0.000 0.000 0.259 211 T C 1.924 176.652 174.700 0.046 0.000 1.122 211 T CA 0.567 62.690 62.100 0.039 0.000 1.095 211 T CB -0.427 68.484 68.868 0.070 0.000 0.930 211 T HN 0.721 nan 8.240 nan 0.000 0.508 212 A N 1.888 124.710 122.820 0.004 0.000 1.896 212 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 212 A C 2.538 180.097 177.584 -0.042 0.000 1.206 212 A CA 2.209 54.234 52.037 -0.019 0.000 0.647 212 A CB -1.394 17.588 19.000 -0.030 0.000 0.828 212 A HN 0.412 nan 8.150 nan 0.000 0.455 213 V N 1.148 121.027 119.914 -0.059 0.000 2.233 213 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 213 V C 0.001 176.049 176.094 -0.077 0.000 1.050 213 V CA 2.481 64.731 62.300 -0.085 0.000 1.010 213 V CB -1.676 30.073 31.823 -0.123 0.000 0.637 213 V HN 0.524 nan 8.190 nan 0.000 0.444 214 P HA -0.174 nan 4.420 nan 0.000 0.222 214 P C 1.466 178.760 177.300 -0.009 0.000 1.147 214 P CA 1.487 64.590 63.100 0.004 0.000 0.790 214 P CB 0.065 31.802 31.700 0.061 0.000 0.780 215 K N 0.286 120.635 120.400 -0.086 0.000 2.116 215 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 215 K C 2.136 178.602 176.600 -0.223 0.000 1.052 215 K CA 0.965 57.000 56.287 -0.421 0.000 0.952 215 K CB -0.382 31.937 32.500 -0.302 0.000 0.729 215 K HN -0.078 nan 8.250 nan 0.000 0.446 216 A N 0.928 123.681 122.820 -0.112 0.000 1.968 216 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 216 A C 1.925 179.483 177.584 -0.042 0.000 1.169 216 A CA 1.609 53.600 52.037 -0.077 0.000 0.638 216 A CB -0.429 18.532 19.000 -0.065 0.000 0.812 216 A HN 0.441 nan 8.150 nan 0.000 0.446 217 E N -0.344 119.846 120.200 -0.018 0.000 2.031 217 E HA -0.195 4.154 4.350 -0.000 0.000 0.193 217 E C 1.847 178.546 176.600 0.165 0.000 0.994 217 E CA 1.470 57.905 56.400 0.057 0.000 0.800 217 E CB -0.519 29.199 29.700 0.030 0.000 0.752 217 E HN 0.699 nan 8.360 nan 0.000 0.447 218 W N 1.196 122.441 121.300 -0.091 0.000 2.332 218 W HA -0.237 4.423 4.660 -0.000 0.000 0.321 218 W C 1.857 178.320 176.519 -0.093 0.000 1.219 218 W CA 2.866 60.143 57.345 -0.115 0.000 1.277 218 W CB -0.741 28.476 29.460 -0.405 0.000 1.161 218 W HN 0.298 nan 8.180 nan 0.000 0.476 219 T N -1.509 112.945 114.554 -0.167 0.000 2.995 219 T HA -0.075 4.275 4.350 -0.000 0.000 0.269 219 T C 1.179 175.774 174.700 -0.174 0.000 1.091 219 T CA 1.247 63.202 62.100 -0.242 0.000 1.128 219 T CB -0.366 68.427 68.868 -0.125 0.000 0.891 219 T HN 0.136 nan 8.240 nan 0.000 0.492 220 N N 0.538 119.175 118.700 -0.105 0.000 2.211 220 N HA 0.220 4.960 4.740 -0.000 0.000 0.216 220 N C 1.121 176.610 175.510 -0.036 0.000 1.240 220 N CA 0.246 53.254 53.050 -0.071 0.000 0.895 220 N CB 0.529 38.984 38.487 -0.053 0.000 1.102 220 N HN 0.502 nan 8.380 nan 0.000 0.498 221 G N 0.881 109.683 108.800 0.003 0.000 2.631 221 G HA2 0.085 4.045 3.960 -0.000 0.000 0.271 221 G HA3 0.085 4.045 3.960 -0.000 0.000 0.271 221 G C 0.732 175.656 174.900 0.040 0.000 1.302 221 G CA 0.015 45.147 45.100 0.052 0.000 1.002 221 G HN -0.045 nan 8.290 nan 0.000 0.519 222 E N -1.031 119.200 120.200 0.053 0.000 2.244 222 E HA 0.002 4.351 4.350 -0.000 0.000 0.196 222 E C 2.878 179.497 176.600 0.033 0.000 0.939 222 E CA 0.118 56.533 56.400 0.026 0.000 0.884 222 E CB -0.378 29.328 29.700 0.011 0.000 0.850 222 E HN 0.197 nan 8.360 nan 0.000 0.481 223 V N 0.756 120.685 119.914 0.024 0.000 2.324 223 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 223 V C 1.571 177.655 176.094 -0.017 0.000 1.060 223 V CA 1.805 64.051 62.300 -0.089 0.000 1.042 223 V CB -0.517 31.169 31.823 -0.229 0.000 0.650 223 V HN 0.289 nan 8.190 nan 0.000 0.450 224 Y N -1.242 119.212 120.300 0.258 0.000 2.467 224 Y HA 0.188 4.738 4.550 -0.000 0.000 0.250 224 Y C 2.058 177.939 175.900 -0.033 0.000 1.155 224 Y CA -0.038 58.223 58.100 0.269 0.000 1.249 224 Y CB 0.122 38.842 38.460 0.432 0.000 1.146 224 Y HN 0.104 nan 8.280 nan 0.000 0.524 225 K N 0.450 120.883 120.400 0.054 0.000 2.000 225 K HA -0.235 4.085 4.320 -0.000 0.000 0.218 225 K C 2.002 178.539 176.600 -0.105 0.000 1.053 225 K CA 2.234 58.474 56.287 -0.077 0.000 0.946 225 K CB -0.240 32.231 32.500 -0.048 0.000 0.723 225 K HN 0.143 nan 8.250 nan 0.000 0.446 226 S N 0.113 115.785 115.700 -0.046 0.000 2.423 226 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 226 S C 1.847 176.387 174.600 -0.100 0.000 1.014 226 S CA 0.959 59.121 58.200 -0.063 0.000 0.965 226 S CB -0.156 63.026 63.200 -0.029 0.000 0.785 226 S HN 0.520 nan 8.310 nan 0.000 0.495 227 A N 1.974 124.739 122.820 -0.090 0.000 1.898 227 A HA -0.110 4.209 4.320 -0.000 0.000 0.216 227 A C 2.068 179.609 177.584 -0.071 0.000 1.181 227 A CA 1.574 53.528 52.037 -0.139 0.000 0.620 227 A CB -0.519 18.491 19.000 0.016 0.000 0.819 227 A HN 0.465 nan 8.150 nan 0.000 0.442 228 R N -0.240 120.080 120.500 -0.300 0.000 2.092 228 R HA -0.019 4.321 4.340 -0.000 0.000 0.231 228 R C 1.898 178.070 176.300 -0.213 0.000 1.119 228 R CA 1.340 57.125 56.100 -0.525 0.000 0.970 228 R CB -0.393 29.205 30.300 -1.170 0.000 0.864 228 R HN 0.508 nan 8.270 nan 0.000 0.440 229 L N 0.323 121.432 121.223 -0.190 0.000 2.083 229 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 229 L C 2.716 179.537 176.870 -0.082 0.000 1.083 229 L CA 1.316 56.086 54.840 -0.117 0.000 0.752 229 L CB -0.585 41.416 42.059 -0.097 0.000 0.899 229 L HN 0.346 nan 8.230 nan 0.000 0.433 230 A N -0.406 122.336 122.820 -0.130 0.000 1.898 230 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 230 A C 2.338 179.749 177.584 -0.287 0.000 1.181 230 A CA 1.481 53.410 52.037 -0.180 0.000 0.620 230 A CB -0.727 18.044 19.000 -0.382 0.000 0.819 230 A HN 0.170 nan 8.150 nan 0.000 0.442 231 V N 0.202 119.953 119.914 -0.271 0.000 2.343 231 V HA -0.269 3.850 4.120 -0.000 0.000 0.247 231 V C 2.396 178.519 176.094 0.048 0.000 1.051 231 V CA 2.313 64.542 62.300 -0.119 0.000 1.036 231 V CB -0.822 31.111 31.823 0.183 0.000 0.654 231 V HN 0.642 nan 8.190 nan 0.000 0.451 232 E N 0.023 120.263 120.200 0.067 0.000 2.160 232 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 232 E C 2.249 178.836 176.600 -0.022 0.000 0.991 232 E CA 1.214 57.634 56.400 0.035 0.000 0.810 232 E CB -0.396 29.284 29.700 -0.033 0.000 0.742 232 E HN 0.670 nan 8.360 nan 0.000 0.466 233 G N 0.861 109.666 108.800 0.008 0.000 2.395 233 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.214 233 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.214 233 G C 1.551 176.466 174.900 0.024 0.000 1.177 233 G CA 0.143 45.300 45.100 0.095 0.000 0.794 233 G HN 0.071 nan 8.290 nan 0.000 0.532 234 L N -0.810 120.267 121.223 -0.244 0.000 2.042 234 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 234 L C 2.644 179.381 176.870 -0.223 0.000 1.076 234 L CA 1.215 55.727 54.840 -0.547 0.000 0.749 234 L CB -0.309 41.316 42.059 -0.724 0.000 0.893 234 L HN 0.430 nan 8.230 nan 0.000 0.432 235 W N 0.737 121.856 121.300 -0.303 0.000 2.380 235 W HA -0.158 4.502 4.660 -0.000 0.000 0.317 235 W C 2.231 178.600 176.519 -0.250 0.000 1.196 235 W CA 1.254 58.441 57.345 -0.263 0.000 1.307 235 W CB -0.334 29.005 29.460 -0.201 0.000 1.157 235 W HN 0.106 nan 8.180 nan 0.000 0.483 236 Q N -0.167 119.526 119.800 -0.178 0.000 2.319 236 Q HA 0.061 4.400 4.340 -0.000 0.000 0.209 236 Q C 1.260 177.134 176.000 -0.210 0.000 0.884 236 Q CA 0.597 56.191 55.803 -0.348 0.000 0.938 236 Q CB 0.503 28.908 28.738 -0.555 0.000 1.098 236 Q HN 0.542 nan 8.270 nan 0.000 0.517 237 E N -0.060 120.104 120.200 -0.060 0.000 2.498 237 E HA 0.125 4.475 4.350 -0.000 0.000 0.203 237 E C -0.250 176.470 176.600 0.199 0.000 1.013 237 E CA -0.025 56.440 56.400 0.109 0.000 0.927 237 E CB 1.368 31.150 29.700 0.137 0.000 1.012 237 E HN -0.102 nan 8.360 nan 0.000 0.482 238 V N 1.725 121.669 119.914 0.049 0.000 2.350 238 V HA 0.149 4.269 4.120 -0.000 0.000 0.276 238 V C -0.263 175.824 176.094 -0.012 0.000 1.028 238 V CA -0.166 62.178 62.300 0.073 0.000 0.860 238 V CB 0.651 32.429 31.823 -0.075 0.000 0.990 238 V HN 0.168 nan 8.190 nan 0.000 0.453 239 F N 1.380 121.340 119.950 0.017 0.000 2.664 239 F HA 0.296 4.823 4.527 -0.000 0.000 0.303 239 F C 0.941 176.780 175.800 0.065 0.000 1.092 239 F CA -0.339 57.683 58.000 0.037 0.000 1.305 239 F CB 0.474 39.496 39.000 0.036 0.000 1.054 239 F HN 0.434 nan 8.300 nan 0.000 0.565 240 D N 0.442 120.944 120.400 0.171 0.000 2.329 240 D HA -0.010 4.630 4.640 -0.000 0.000 0.232 240 D C 1.162 177.482 176.300 0.033 0.000 1.088 240 D CA -0.619 53.448 54.000 0.113 0.000 0.835 240 D CB 0.680 41.514 40.800 0.056 0.000 1.078 240 D HN 0.289 nan 8.370 nan 0.000 0.495 241 W N 4.394 125.693 121.300 -0.002 0.000 2.421 241 W HA -0.104 4.556 4.660 -0.000 0.000 0.270 241 W C 0.346 176.874 176.519 0.016 0.000 1.233 241 W CA 0.091 57.419 57.345 -0.028 0.000 1.226 241 W CB -0.706 28.737 29.460 -0.029 0.000 1.121 241 W HN 0.284 nan 8.180 nan 0.000 0.579 242 N N 1.089 119.530 118.700 -0.433 0.000 2.336 242 N HA -0.133 4.607 4.740 -0.000 0.000 0.177 242 N C 1.741 177.029 175.510 -0.369 0.000 1.018 242 N CA 1.147 54.062 53.050 -0.225 0.000 0.878 242 N CB -0.424 37.995 38.487 -0.113 0.000 0.997 242 N HN 0.370 nan 8.380 nan 0.000 0.433 243 E N 0.912 120.577 120.200 -0.892 0.000 2.110 243 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 243 E C 1.806 177.986 176.600 -0.701 0.000 0.988 243 E CA 0.846 56.311 56.400 -1.558 0.000 0.804 243 E CB 0.093 28.833 29.700 -1.600 0.000 0.745 243 E HN 0.093 nan 8.360 nan 0.000 0.458 244 S N -0.134 115.297 115.700 -0.448 0.000 2.343 244 S HA -0.173 4.297 4.470 -0.000 0.000 0.219 244 S C 2.083 176.498 174.600 -0.307 0.000 1.033 244 S CA 1.538 59.515 58.200 -0.373 0.000 1.014 244 S CB -0.368 62.685 63.200 -0.246 0.000 0.915 244 S HN 0.424 nan 8.310 nan 0.000 0.435 245 A N 0.587 123.352 122.820 -0.092 0.000 1.883 245 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 245 A C 2.055 179.665 177.584 0.042 0.000 1.186 245 A CA 1.797 53.930 52.037 0.161 0.000 0.624 245 A CB -1.189 18.157 19.000 0.576 0.000 0.822 245 A HN 0.684 nan 8.150 nan 0.000 0.444 246 F N 1.379 121.088 119.950 -0.402 0.000 2.075 246 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 246 F C 2.605 178.242 175.800 -0.273 0.000 1.113 246 F CA 2.117 59.775 58.000 -0.570 0.000 1.218 246 F CB -0.445 38.180 39.000 -0.626 0.000 0.984 246 F HN 0.199 nan 8.300 nan 0.000 0.472 247 S N -0.147 115.414 115.700 -0.231 0.000 2.382 247 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 247 S C 2.171 176.521 174.600 -0.416 0.000 1.027 247 S CA 1.256 59.240 58.200 -0.360 0.000 0.991 247 S CB -0.621 62.141 63.200 -0.731 0.000 0.823 247 S HN 0.269 nan 8.310 nan 0.000 0.469 248 V N 1.611 121.259 119.914 -0.442 0.000 2.270 248 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 248 V C 2.168 178.028 176.094 -0.389 0.000 1.043 248 V CA 1.600 63.646 62.300 -0.424 0.000 1.014 248 V CB -0.565 30.907 31.823 -0.585 0.000 0.645 248 V HN 0.570 nan 8.190 nan 0.000 0.447 249 H N -0.509 118.460 119.070 -0.167 0.000 2.465 249 H HA 0.262 4.818 4.556 -0.000 0.000 0.289 249 H C 1.943 177.113 175.328 -0.264 0.000 1.022 249 H CA 1.280 57.225 56.048 -0.171 0.000 1.340 249 H CB 0.152 29.758 29.762 -0.259 0.000 1.437 249 H HN 0.462 nan 8.280 nan 0.000 0.539 250 A N 0.577 123.186 122.820 -0.352 0.000 2.423 250 A HA 0.366 4.686 4.320 -0.000 0.000 0.246 250 A C 1.396 178.768 177.584 -0.352 0.000 1.278 250 A CA 0.058 51.793 52.037 -0.504 0.000 0.903 250 A CB 0.343 18.947 19.000 -0.659 0.000 0.997 250 A HN 0.136 nan 8.150 nan 0.000 0.510 251 V N -2.703 117.047 119.914 -0.273 0.000 4.454 251 V HA 0.029 4.148 4.120 -0.000 0.000 0.159 251 V C 1.653 177.648 176.094 -0.166 0.000 1.262 251 V CA 0.609 62.818 62.300 -0.152 0.000 1.223 251 V CB -1.169 30.636 31.823 -0.031 0.000 1.452 251 V HN 0.441 nan 8.190 nan 0.000 0.595 252 Y N 1.478 121.663 120.300 -0.191 0.000 2.114 252 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 252 Y C 2.330 178.233 175.900 0.006 0.000 1.143 252 Y CA 2.594 60.633 58.100 -0.101 0.000 1.135 252 Y CB 0.059 38.444 38.460 -0.124 0.000 0.980 252 Y HN 0.428 nan 8.280 nan 0.000 0.499 253 D N -0.356 120.018 120.400 -0.043 0.000 2.277 253 D HA -0.064 4.576 4.640 -0.000 0.000 0.208 253 D C 1.988 178.332 176.300 0.073 0.000 0.962 253 D CA 0.979 54.991 54.000 0.019 0.000 0.865 253 D CB -0.146 40.784 40.800 0.215 0.000 0.939 253 D HN 0.435 nan 8.370 nan 0.000 0.510 254 A N -0.518 122.325 122.820 0.039 0.000 2.014 254 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 254 A C 2.036 179.576 177.584 -0.074 0.000 1.163 254 A CA 0.784 52.859 52.037 0.062 0.000 0.652 254 A CB -0.197 18.662 19.000 -0.236 0.000 0.808 254 A HN 0.298 nan 8.150 nan 0.000 0.449 255 L N -3.347 117.746 121.223 -0.216 0.000 2.416 255 L HA 0.190 4.530 4.340 -0.000 0.000 0.188 255 L C 2.265 179.080 176.870 -0.093 0.000 1.145 255 L CA 0.613 55.326 54.840 -0.211 0.000 0.826 255 L CB -0.656 41.158 42.059 -0.408 0.000 1.064 255 L HN 0.361 nan 8.230 nan 0.000 0.490 256 F N 1.270 121.023 119.950 -0.329 0.000 2.075 256 F HA -0.075 4.452 4.527 -0.000 0.000 0.297 256 F C 2.160 177.840 175.800 -0.201 0.000 1.113 256 F CA 1.714 59.531 58.000 -0.305 0.000 1.218 256 F CB -0.690 37.967 39.000 -0.572 0.000 0.984 256 F HN 0.003 nan 8.300 nan 0.000 0.472 257 G N -0.292 108.388 108.800 -0.198 0.000 2.446 257 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.217 257 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.217 257 G C 1.503 176.259 174.900 -0.240 0.000 1.168 257 G CA 0.722 45.747 45.100 -0.125 0.000 0.771 257 G HN 0.347 nan 8.290 nan 0.000 0.551 258 Q N -0.538 119.091 119.800 -0.286 0.000 2.170 258 Q HA -0.045 4.294 4.340 -0.000 0.000 0.203 258 Q C 2.204 178.089 176.000 -0.192 0.000 0.976 258 Q CA 0.761 56.372 55.803 -0.320 0.000 0.858 258 Q CB -0.389 28.160 28.738 -0.315 0.000 0.907 258 Q HN 0.580 nan 8.270 nan 0.000 0.433 259 F N 0.610 120.405 119.950 -0.259 0.000 2.084 259 F HA -0.188 4.339 4.527 -0.000 0.000 0.296 259 F C 2.168 177.829 175.800 -0.232 0.000 1.111 259 F CA 0.948 58.833 58.000 -0.192 0.000 1.224 259 F CB -0.166 38.725 39.000 -0.181 0.000 0.991 259 F HN -0.201 nan 8.300 nan 0.000 0.471 260 V N 1.067 120.735 119.914 -0.409 0.000 2.237 260 V HA -0.302 3.818 4.120 -0.000 0.000 0.245 260 V C 2.511 178.523 176.094 -0.138 0.000 1.046 260 V CA 2.358 64.350 62.300 -0.514 0.000 1.007 260 V CB -0.715 30.468 31.823 -1.067 0.000 0.638 260 V HN 0.256 nan 8.190 nan 0.000 0.445 261 R N -0.506 119.844 120.500 -0.250 0.000 2.080 261 R HA -0.177 4.163 4.340 -0.000 0.000 0.236 261 R C 2.564 178.831 176.300 -0.055 0.000 1.137 261 R CA 2.044 58.099 56.100 -0.075 0.000 0.943 261 R CB -0.365 29.915 30.300 -0.034 0.000 0.846 261 R HN 0.407 nan 8.270 nan 0.000 0.431 262 R N 0.415 120.836 120.500 -0.133 0.000 2.075 262 R HA -0.038 4.302 4.340 -0.000 0.000 0.220 262 R C 1.592 177.788 176.300 -0.173 0.000 1.118 262 R CA 0.879 56.899 56.100 -0.134 0.000 0.986 262 R CB 0.285 30.503 30.300 -0.137 0.000 0.884 262 R HN 0.073 nan 8.270 nan 0.000 0.439 263 E N -0.505 119.508 120.200 -0.312 0.000 2.435 263 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 263 E C 0.979 177.385 176.600 -0.323 0.000 1.029 263 E CA 0.541 56.691 56.400 -0.416 0.000 0.865 263 E CB 0.184 29.428 29.700 -0.760 0.000 0.833 263 E HN 0.290 nan 8.360 nan 0.000 0.510 264 F N -0.790 118.951 119.950 -0.349 0.000 2.484 264 F HA 0.116 4.643 4.527 -0.000 0.000 0.268 264 F C 1.721 177.397 175.800 -0.206 0.000 0.965 264 F CA 0.194 58.066 58.000 -0.213 0.000 1.119 264 F CB -0.345 38.587 39.000 -0.113 0.000 1.153 264 F HN -0.195 nan 8.300 nan 0.000 0.689 265 F N 1.135 121.212 119.950 0.212 0.000 2.084 265 F HA -0.146 4.381 4.527 -0.000 0.000 0.296 265 F C 2.657 178.404 175.800 -0.089 0.000 1.111 265 F CA 1.834 59.891 58.000 0.095 0.000 1.224 265 F CB -0.973 37.968 39.000 -0.098 0.000 0.991 265 F HN 0.092 nan 8.300 nan 0.000 0.471 266 Q N 0.768 120.587 119.800 0.032 0.000 2.096 266 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 266 Q C 2.292 178.233 176.000 -0.099 0.000 0.982 266 Q CA 1.820 57.591 55.803 -0.053 0.000 0.850 266 Q CB -0.258 28.434 28.738 -0.075 0.000 0.901 266 Q HN 0.278 nan 8.270 nan 0.000 0.422 267 R N -0.758 119.661 120.500 -0.135 0.000 2.075 267 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 267 R C 1.896 178.048 176.300 -0.246 0.000 1.126 267 R CA 1.446 57.440 56.100 -0.176 0.000 0.963 267 R CB -0.048 30.146 30.300 -0.177 0.000 0.858 267 R HN 0.374 nan 8.270 nan 0.000 0.435 268 L N -0.685 120.329 121.223 -0.348 0.000 2.298 268 L HA 0.193 4.533 4.340 -0.000 0.000 0.209 268 L C 2.532 179.036 176.870 -0.609 0.000 1.084 268 L CA 0.501 55.050 54.840 -0.485 0.000 0.816 268 L CB -0.300 41.345 42.059 -0.689 0.000 0.967 268 L HN 0.215 nan 8.230 nan 0.000 0.460 269 A N 1.356 123.873 122.820 -0.505 0.000 1.892 269 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 269 A C -0.163 177.221 177.584 -0.334 0.000 1.188 269 A CA 1.779 53.517 52.037 -0.498 0.000 0.631 269 A CB -1.828 17.249 19.000 0.128 0.000 0.822 269 A HN 0.234 nan 8.150 nan 0.000 0.447 270 P HA -0.151 nan 4.420 nan 0.000 0.220 270 P C 1.301 178.467 177.300 -0.223 0.000 1.144 270 P CA 1.193 64.201 63.100 -0.153 0.000 0.800 270 P CB -0.106 31.519 31.700 -0.126 0.000 0.772 271 R N -2.074 118.214 120.500 -0.353 0.000 2.153 271 R HA 0.067 4.407 4.340 -0.000 0.000 0.218 271 R C 0.845 176.764 176.300 -0.635 0.000 1.072 271 R CA 0.831 56.630 56.100 -0.501 0.000 0.990 271 R CB -0.309 29.600 30.300 -0.651 0.000 0.889 271 R HN 0.256 nan 8.270 nan 0.000 0.452 272 F N 0.178 119.835 119.950 -0.489 0.000 2.730 272 F HA 0.304 4.831 4.527 -0.000 0.000 0.295 272 F C 1.031 176.721 175.800 -0.183 0.000 1.143 272 F CA -0.169 57.604 58.000 -0.379 0.000 1.367 272 F CB 0.755 39.380 39.000 -0.626 0.000 0.970 272 F HN 0.063 nan 8.300 nan 0.000 0.514 273 G N 1.606 110.390 108.800 -0.026 0.000 2.338 273 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.296 273 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.296 273 G C -0.504 174.479 174.900 0.139 0.000 1.040 273 G CA 0.370 45.499 45.100 0.048 0.000 1.004 273 G HN 0.414 nan 8.290 nan 0.000 0.509 274 D N -0.312 120.164 120.400 0.125 0.000 2.446 274 D HA 0.317 4.957 4.640 -0.000 0.000 0.251 274 D C 0.971 177.399 176.300 0.213 0.000 1.137 274 D CA -0.875 53.274 54.000 0.248 0.000 0.890 274 D CB 0.036 41.061 40.800 0.375 0.000 1.071 274 D HN 0.048 nan 8.370 nan 0.000 0.528 275 N N 2.896 121.759 118.700 0.272 0.000 2.280 275 N HA -0.015 4.724 4.740 -0.000 0.000 0.192 275 N C 1.426 177.094 175.510 0.264 0.000 1.109 275 N CA -0.071 53.132 53.050 0.254 0.000 0.855 275 N CB 0.734 39.408 38.487 0.311 0.000 0.974 275 N HN 0.381 nan 8.380 nan 0.000 0.482 276 L N 1.155 122.528 121.223 0.250 0.000 2.023 276 L HA -0.016 4.324 4.340 -0.000 0.000 0.205 276 L C 2.020 179.018 176.870 0.212 0.000 1.073 276 L CA 1.810 56.725 54.840 0.127 0.000 0.745 276 L CB -1.009 41.090 42.059 0.067 0.000 0.900 276 L HN -0.023 nan 8.230 nan 0.000 0.435 277 T N 0.407 115.109 114.554 0.246 0.000 2.708 277 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 277 T C -0.552 174.201 174.700 0.089 0.000 1.037 277 T CA 1.722 63.940 62.100 0.195 0.000 1.146 277 T CB -1.187 67.695 68.868 0.023 0.000 0.865 277 T HN 0.261 nan 8.240 nan 0.000 0.435 278 P HA -0.060 nan 4.420 nan 0.000 0.220 278 P C 1.042 178.280 177.300 -0.103 0.000 1.144 278 P CA 0.674 63.755 63.100 -0.031 0.000 0.800 278 P CB -0.167 31.528 31.700 -0.008 0.000 0.772 279 F N -0.953 118.817 119.950 -0.301 0.000 2.113 279 F HA -0.111 4.416 4.527 -0.000 0.000 0.297 279 F C 1.871 177.342 175.800 -0.549 0.000 1.103 279 F CA 1.510 59.144 58.000 -0.610 0.000 1.248 279 F CB -0.640 37.632 39.000 -1.214 0.000 0.999 279 F HN -0.200 nan 8.300 nan 0.000 0.475 280 F N 0.233 120.173 119.950 -0.016 0.000 2.206 280 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 280 F C 2.278 178.022 175.800 -0.094 0.000 1.090 280 F CA 0.963 58.949 58.000 -0.022 0.000 1.323 280 F CB -0.568 38.544 39.000 0.187 0.000 1.028 280 F HN -0.085 nan 8.300 nan 0.000 0.492 281 I N 0.100 120.720 120.570 0.084 0.000 2.361 281 I HA -0.299 3.870 4.170 -0.000 0.000 0.251 281 I C 2.011 178.055 176.117 -0.120 0.000 1.133 281 I CA 0.857 62.165 61.300 0.013 0.000 1.413 281 I CB -0.486 37.469 38.000 -0.075 0.000 1.073 281 I HN 0.176 nan 8.210 nan 0.000 0.424 282 N N 0.823 119.378 118.700 -0.242 0.000 2.104 282 N HA -0.207 4.532 4.740 -0.000 0.000 0.190 282 N C 1.842 177.134 175.510 -0.364 0.000 1.024 282 N CA 1.371 54.234 53.050 -0.310 0.000 0.853 282 N CB -0.221 37.997 38.487 -0.448 0.000 1.008 282 N HN 0.504 nan 8.380 nan 0.000 0.424 283 Q N 0.311 119.827 119.800 -0.474 0.000 2.050 283 Q HA 0.002 4.342 4.340 -0.000 0.000 0.202 283 Q C 2.163 177.615 176.000 -0.912 0.000 0.980 283 Q CA 1.512 56.882 55.803 -0.722 0.000 0.840 283 Q CB -0.200 28.146 28.738 -0.652 0.000 0.898 283 Q HN 0.371 nan 8.270 nan 0.000 0.424 284 A N 1.044 123.584 122.820 -0.468 0.000 1.908 284 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 284 A C 2.081 179.663 177.584 -0.004 0.000 1.181 284 A CA 1.351 53.283 52.037 -0.176 0.000 0.627 284 A CB -0.367 18.680 19.000 0.078 0.000 0.818 284 A HN 0.242 nan 8.150 nan 0.000 0.445 285 Q N -0.580 119.197 119.800 -0.038 0.000 2.119 285 Q HA -0.087 4.252 4.340 -0.000 0.000 0.201 285 Q C 2.172 178.238 176.000 0.109 0.000 0.972 285 Q CA 1.901 57.738 55.803 0.057 0.000 0.847 285 Q CB -1.068 27.660 28.738 -0.017 0.000 0.903 285 Q HN 0.681 nan 8.270 nan 0.000 0.433 286 T N 0.625 115.166 114.554 -0.021 0.000 2.737 286 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 286 T C 1.791 176.628 174.700 0.228 0.000 1.038 286 T CA 1.025 63.152 62.100 0.045 0.000 1.144 286 T CB -0.411 68.423 68.868 -0.056 0.000 0.866 286 T HN 0.385 nan 8.240 nan 0.000 0.434 287 Y N -0.107 120.246 120.300 0.089 0.000 2.181 287 Y HA -0.141 4.408 4.550 -0.000 0.000 0.288 287 Y C 2.328 178.309 175.900 0.133 0.000 1.146 287 Y CA 0.598 58.762 58.100 0.108 0.000 1.164 287 Y CB -0.398 38.130 38.460 0.113 0.000 0.982 287 Y HN 0.141 nan 8.280 nan 0.000 0.515 288 F N 1.524 121.609 119.950 0.226 0.000 2.126 288 F HA -0.278 4.249 4.527 -0.000 0.000 0.299 288 F C 2.356 178.236 175.800 0.134 0.000 1.096 288 F CA 1.518 59.619 58.000 0.169 0.000 1.255 288 F CB -0.268 38.819 39.000 0.145 0.000 0.997 288 F HN -0.011 nan 8.300 nan 0.000 0.479 289 Q N 0.361 120.298 119.800 0.228 0.000 2.167 289 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 289 Q C 2.501 178.520 176.000 0.033 0.000 0.970 289 Q CA 1.539 57.417 55.803 0.125 0.000 0.855 289 Q CB -0.436 28.400 28.738 0.165 0.000 0.911 289 Q HN 0.538 nan 8.270 nan 0.000 0.438 290 I N 0.350 120.965 120.570 0.075 0.000 2.202 290 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 290 I C 2.264 178.405 176.117 0.040 0.000 1.091 290 I CA 0.995 62.346 61.300 0.085 0.000 1.368 290 I CB -0.358 37.729 38.000 0.144 0.000 1.058 290 I HN 0.061 nan 8.210 nan 0.000 0.410 291 A N 0.772 123.552 122.820 -0.067 0.000 1.902 291 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 291 A C 2.360 179.661 177.584 -0.472 0.000 1.181 291 A CA 1.915 53.742 52.037 -0.350 0.000 0.623 291 A CB -0.585 18.064 19.000 -0.583 0.000 0.818 291 A HN 0.350 nan 8.150 nan 0.000 0.443 292 K N -0.292 119.859 120.400 -0.416 0.000 2.089 292 K HA -0.292 4.028 4.320 -0.000 0.000 0.210 292 K C 2.186 178.702 176.600 -0.140 0.000 1.048 292 K CA 2.073 58.182 56.287 -0.296 0.000 0.926 292 K CB -0.262 32.107 32.500 -0.218 0.000 0.714 292 K HN 0.672 nan 8.250 nan 0.000 0.448 293 Q N -0.770 119.001 119.800 -0.049 0.000 2.084 293 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 293 Q C 2.227 178.303 176.000 0.126 0.000 0.978 293 Q CA 1.519 57.352 55.803 0.050 0.000 0.844 293 Q CB -0.239 28.548 28.738 0.081 0.000 0.898 293 Q HN 0.567 nan 8.270 nan 0.000 0.426 294 G N 0.229 109.143 108.800 0.191 0.000 2.402 294 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 294 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 294 G C 1.529 176.652 174.900 0.372 0.000 1.162 294 G CA 0.700 46.093 45.100 0.489 0.000 0.777 294 G HN 0.195 nan 8.290 nan 0.000 0.539 295 V N 0.552 120.402 119.914 -0.107 0.000 2.343 295 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 295 V C 2.909 178.964 176.094 -0.065 0.000 1.051 295 V CA 2.228 64.402 62.300 -0.210 0.000 1.036 295 V CB -0.533 31.026 31.823 -0.440 0.000 0.654 295 V HN 0.429 nan 8.190 nan 0.000 0.451 296 Q N -0.773 118.991 119.800 -0.061 0.000 2.119 296 Q HA -0.214 4.125 4.340 -0.000 0.000 0.201 296 Q C 2.222 178.266 176.000 0.073 0.000 0.972 296 Q CA 1.637 57.416 55.803 -0.039 0.000 0.847 296 Q CB -0.266 28.554 28.738 0.137 0.000 0.903 296 Q HN 0.687 nan 8.270 nan 0.000 0.433 297 D N 0.570 121.061 120.400 0.150 0.000 2.097 297 D HA -0.171 4.468 4.640 -0.000 0.000 0.195 297 D C 1.973 178.390 176.300 0.195 0.000 0.989 297 D CA 0.862 54.988 54.000 0.211 0.000 0.827 297 D CB 0.204 41.169 40.800 0.274 0.000 0.966 297 D HN 0.133 nan 8.370 nan 0.000 0.456 298 L N 0.085 121.380 121.223 0.121 0.000 1.988 298 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 298 L C 2.210 178.903 176.870 -0.296 0.000 1.071 298 L CA 1.664 56.391 54.840 -0.188 0.000 0.744 298 L CB -1.146 40.536 42.059 -0.628 0.000 0.893 298 L HN 0.073 nan 8.230 nan 0.000 0.433 299 Y N -2.248 118.054 120.300 0.003 0.000 2.337 299 Y HA -0.128 4.422 4.550 -0.000 0.000 0.293 299 Y C 1.972 177.929 175.900 0.094 0.000 1.123 299 Y CA 1.608 59.704 58.100 -0.007 0.000 1.201 299 Y CB -0.243 38.218 38.460 0.003 0.000 1.011 299 Y HN 0.211 nan 8.280 nan 0.000 0.545 300 Y N -1.682 118.784 120.300 0.275 0.000 2.314 300 Y HA -0.063 4.487 4.550 -0.000 0.000 0.294 300 Y C 2.417 178.389 175.900 0.120 0.000 1.139 300 Y CA 0.208 58.421 58.100 0.189 0.000 1.162 300 Y CB -0.287 38.271 38.460 0.164 0.000 1.121 300 Y HN -0.007 nan 8.280 nan 0.000 0.529 301 N N 0.099 118.953 118.700 0.257 0.000 2.216 301 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 301 N C 1.408 176.981 175.510 0.106 0.000 1.017 301 N CA 1.319 54.464 53.050 0.158 0.000 0.861 301 N CB -0.010 38.558 38.487 0.136 0.000 0.986 301 N HN 0.292 nan 8.380 nan 0.000 0.428 302 C N -0.118 119.238 119.300 0.094 0.000 2.541 302 C HA 0.247 4.707 4.460 -0.000 0.000 0.284 302 C C 2.694 177.698 174.990 0.024 0.000 1.341 302 C CA -0.173 58.873 59.018 0.046 0.000 1.732 302 C CB -0.850 26.916 27.740 0.042 0.000 2.126 302 C HN 0.371 nan 8.230 nan 0.000 0.505 303 L N 0.827 122.073 121.223 0.038 0.000 2.121 303 L HA 0.166 4.506 4.340 -0.000 0.000 0.200 303 L C 2.768 179.700 176.870 0.102 0.000 1.077 303 L CA 1.608 56.471 54.840 0.040 0.000 0.766 303 L CB -1.363 40.728 42.059 0.054 0.000 0.931 303 L HN 0.430 nan 8.230 nan 0.000 0.452 304 G N -0.544 108.359 108.800 0.171 0.000 2.498 304 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 304 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 304 G C 0.632 175.609 174.900 0.129 0.000 1.119 304 G CA 0.759 45.965 45.100 0.177 0.000 0.766 304 G HN 0.310 nan 8.290 nan 0.000 0.552 305 D N -0.123 120.346 120.400 0.115 0.000 2.535 305 D HA 0.089 4.729 4.640 -0.000 0.000 0.229 305 D C 0.034 176.369 176.300 0.058 0.000 1.238 305 D CA -0.425 53.623 54.000 0.080 0.000 0.824 305 D CB 0.285 41.133 40.800 0.080 0.000 1.045 305 D HN 0.227 nan 8.370 nan 0.000 0.500 306 D N 2.348 122.788 120.400 0.066 0.000 2.533 306 D HA -0.049 4.590 4.640 -0.000 0.000 0.236 306 D C -1.119 175.200 176.300 0.031 0.000 1.137 306 D CA -0.962 53.071 54.000 0.056 0.000 0.867 306 D CB 1.937 42.800 40.800 0.105 0.000 1.170 306 D HN -0.011 nan 8.370 nan 0.000 0.474 307 P HA -0.150 nan 4.420 nan 0.000 0.221 307 P C 0.848 178.093 177.300 -0.092 0.000 1.145 307 P CA 1.214 64.295 63.100 -0.031 0.000 0.795 307 P CB 0.373 32.057 31.700 -0.026 0.000 0.775 308 E N -1.618 118.492 120.200 -0.150 0.000 2.399 308 E HA 0.085 4.435 4.350 -0.000 0.000 0.205 308 E C 0.662 176.884 176.600 -0.631 0.000 0.906 308 E CA 0.015 56.160 56.400 -0.424 0.000 0.998 308 E CB 0.262 29.604 29.700 -0.597 0.000 1.002 308 E HN 0.120 nan 8.360 nan 0.000 0.501 309 F N 0.183 120.127 119.950 -0.010 0.000 2.735 309 F HA 0.293 4.820 4.527 -0.000 0.000 0.304 309 F C 1.744 177.588 175.800 0.074 0.000 1.119 309 F CA -0.275 57.745 58.000 0.034 0.000 1.280 309 F CB 0.789 39.796 39.000 0.012 0.000 0.994 309 F HN -0.047 nan 8.300 nan 0.000 0.520 310 S N 0.923 116.705 115.700 0.137 0.000 2.351 310 S HA -0.290 4.179 4.470 -0.000 0.000 0.220 310 S C 2.069 176.726 174.600 0.095 0.000 1.035 310 S CA 2.542 60.803 58.200 0.103 0.000 1.031 310 S CB -0.314 62.919 63.200 0.055 0.000 0.928 310 S HN 0.504 nan 8.310 nan 0.000 0.433 311 D N -1.064 119.384 120.400 0.081 0.000 2.149 311 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 311 D C 1.793 178.141 176.300 0.081 0.000 0.990 311 D CA 1.467 55.505 54.000 0.063 0.000 0.839 311 D CB -0.384 40.447 40.800 0.050 0.000 0.948 311 D HN 0.635 nan 8.370 nan 0.000 0.460 312 Y N 1.044 121.368 120.300 0.041 0.000 2.089 312 Y HA -0.175 4.375 4.550 -0.000 0.000 0.282 312 Y C 1.969 177.849 175.900 -0.034 0.000 1.139 312 Y CA 1.883 60.004 58.100 0.035 0.000 1.123 312 Y CB -0.576 37.966 38.460 0.137 0.000 0.980 312 Y HN -0.049 nan 8.280 nan 0.000 0.493 313 N N 0.560 119.254 118.700 -0.011 0.000 2.205 313 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 313 N C 1.863 177.221 175.510 -0.254 0.000 1.015 313 N CA 1.596 54.534 53.050 -0.188 0.000 0.862 313 N CB -0.366 38.128 38.487 0.013 0.000 0.986 313 N HN 0.480 nan 8.380 nan 0.000 0.429 314 R N -0.031 120.397 120.500 -0.119 0.000 2.075 314 R HA 0.008 4.348 4.340 -0.000 0.000 0.232 314 R C 2.022 178.233 176.300 -0.148 0.000 1.126 314 R CA 1.300 57.349 56.100 -0.084 0.000 0.963 314 R CB -0.491 29.806 30.300 -0.005 0.000 0.858 314 R HN 0.183 nan 8.270 nan 0.000 0.435 315 T N 0.868 115.305 114.554 -0.195 0.000 2.746 315 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 315 T C 1.980 176.481 174.700 -0.331 0.000 1.039 315 T CA 1.378 63.356 62.100 -0.203 0.000 1.142 315 T CB -0.110 68.638 68.868 -0.199 0.000 0.866 315 T HN 0.005 nan 8.240 nan 0.000 0.444 316 V N 1.334 120.898 119.914 -0.583 0.000 2.427 316 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 316 V C 2.396 177.899 176.094 -0.985 0.000 1.051 316 V CA 1.499 63.281 62.300 -0.865 0.000 1.048 316 V CB -0.576 30.550 31.823 -1.162 0.000 0.666 316 V HN 0.501 nan 8.190 nan 0.000 0.456 317 M N -0.983 118.175 119.600 -0.737 0.000 2.319 317 M HA -0.063 4.417 4.480 -0.000 0.000 0.265 317 M C 2.400 178.643 176.300 -0.094 0.000 1.068 317 M CA 1.387 56.312 55.300 -0.626 0.000 1.118 317 M CB -0.312 31.884 32.600 -0.674 0.000 1.395 317 M HN 0.213 nan 8.290 nan 0.000 0.435 318 R N 0.170 120.661 120.500 -0.014 0.000 2.073 318 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 318 R C 2.122 178.561 176.300 0.230 0.000 1.120 318 R CA 1.085 57.334 56.100 0.248 0.000 0.967 318 R CB -0.502 29.942 30.300 0.240 0.000 0.862 318 R HN 0.413 nan 8.270 nan 0.000 0.436 319 N N 0.710 119.439 118.700 0.048 0.000 2.025 319 N HA -0.209 4.531 4.740 -0.000 0.000 0.194 319 N C 1.537 177.190 175.510 0.239 0.000 1.044 319 N CA 1.466 54.559 53.050 0.072 0.000 0.851 319 N CB -0.157 38.275 38.487 -0.092 0.000 1.036 319 N HN 0.218 nan 8.380 nan 0.000 0.422 320 W N 1.397 122.754 121.300 0.095 0.000 2.342 320 W HA -0.051 4.609 4.660 -0.000 0.000 0.297 320 W C 2.501 179.214 176.519 0.322 0.000 1.213 320 W CA 1.237 58.718 57.345 0.226 0.000 1.251 320 W CB -1.502 28.100 29.460 0.237 0.000 1.136 320 W HN 0.133 nan 8.180 nan 0.000 0.526 321 T N -0.383 114.467 114.554 0.493 0.000 2.746 321 T HA -0.105 4.244 4.350 -0.000 0.000 0.267 321 T C 2.051 176.783 174.700 0.053 0.000 1.039 321 T CA 1.944 64.175 62.100 0.219 0.000 1.142 321 T CB -0.803 67.947 68.868 -0.197 0.000 0.866 321 T HN 0.269 nan 8.240 nan 0.000 0.444 322 G N 1.110 109.999 108.800 0.149 0.000 2.421 322 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 322 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 322 G C 1.481 176.434 174.900 0.088 0.000 1.143 322 G CA 0.764 45.999 45.100 0.226 0.000 0.784 322 G HN 0.449 nan 8.290 nan 0.000 0.541 323 K N -0.595 119.822 120.400 0.030 0.000 2.057 323 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 323 K C 1.938 178.256 176.600 -0.471 0.000 1.049 323 K CA 1.205 57.343 56.287 -0.248 0.000 0.931 323 K CB -0.241 32.069 32.500 -0.317 0.000 0.714 323 K HN 0.507 nan 8.250 nan 0.000 0.440 324 W N 0.261 121.594 121.300 0.055 0.000 3.211 324 W HA 0.106 4.766 4.660 -0.000 0.000 0.292 324 W C 1.515 178.020 176.519 -0.023 0.000 1.268 324 W CA -0.646 56.698 57.345 -0.001 0.000 1.702 324 W CB 0.148 29.599 29.460 -0.014 0.000 1.092 324 W HN 0.120 nan 8.180 nan 0.000 0.643 325 L N 0.941 122.234 121.223 0.116 0.000 2.072 325 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 325 L C 2.291 179.173 176.870 0.020 0.000 1.079 325 L CA 2.112 56.962 54.840 0.016 0.000 0.752 325 L CB -0.846 41.226 42.059 0.022 0.000 0.906 325 L HN 0.072 nan 8.230 nan 0.000 0.436 326 E N 0.120 120.334 120.200 0.023 0.000 2.012 326 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 326 E C -0.651 175.951 176.600 0.004 0.000 1.007 326 E CA 1.790 58.193 56.400 0.004 0.000 0.816 326 E CB -0.886 28.801 29.700 -0.022 0.000 0.762 326 E HN 0.383 nan 8.360 nan 0.000 0.451 327 P HA -0.120 nan 4.420 nan 0.000 0.221 327 P C 0.982 178.324 177.300 0.070 0.000 1.145 327 P CA 1.353 64.468 63.100 0.025 0.000 0.795 327 P CB -0.061 31.663 31.700 0.040 0.000 0.775 328 T N -0.255 114.369 114.554 0.116 0.000 2.942 328 T HA 0.057 4.406 4.350 -0.000 0.000 0.265 328 T C 1.909 176.639 174.700 0.050 0.000 1.062 328 T CA 0.603 62.798 62.100 0.158 0.000 1.139 328 T CB -0.481 68.472 68.868 0.141 0.000 0.883 328 T HN 0.091 nan 8.240 nan 0.000 0.468 329 I N 1.310 121.885 120.570 0.008 0.000 2.353 329 I HA -0.099 4.071 4.170 -0.000 0.000 0.248 329 I C 2.850 178.971 176.117 0.007 0.000 1.119 329 I CA 0.783 62.075 61.300 -0.012 0.000 1.417 329 I CB -0.343 37.648 38.000 -0.016 0.000 1.078 329 I HN 0.184 nan 8.210 nan 0.000 0.421 330 A N 0.797 123.623 122.820 0.010 0.000 1.902 330 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 330 A C 2.545 180.141 177.584 0.019 0.000 1.181 330 A CA 1.760 53.801 52.037 0.008 0.000 0.623 330 A CB -0.750 18.246 19.000 -0.005 0.000 0.818 330 A HN 0.418 nan 8.150 nan 0.000 0.443 331 A N -0.313 122.508 122.820 0.001 0.000 1.902 331 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 331 A C 2.174 179.834 177.584 0.127 0.000 1.181 331 A CA 1.566 53.556 52.037 -0.078 0.000 0.623 331 A CB -0.554 18.263 19.000 -0.305 0.000 0.818 331 A HN 0.476 nan 8.150 nan 0.000 0.443 332 L N -1.363 119.972 121.223 0.186 0.000 2.109 332 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 332 L C 2.774 179.729 176.870 0.142 0.000 1.086 332 L CA 1.293 56.263 54.840 0.217 0.000 0.760 332 L CB -0.440 41.618 42.059 -0.002 0.000 0.910 332 L HN 0.460 nan 8.230 nan 0.000 0.437 333 R N 0.437 120.982 120.500 0.075 0.000 2.083 333 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 333 R C 1.738 178.087 176.300 0.082 0.000 1.137 333 R CA 2.145 58.276 56.100 0.051 0.000 0.951 333 R CB -0.166 30.148 30.300 0.024 0.000 0.851 333 R HN 0.308 nan 8.270 nan 0.000 0.434 334 D N -0.243 120.218 120.400 0.102 0.000 2.144 334 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 334 D C 1.532 177.893 176.300 0.101 0.000 0.978 334 D CA 0.826 54.877 54.000 0.085 0.000 0.833 334 D CB -0.331 40.516 40.800 0.078 0.000 0.961 334 D HN 0.185 nan 8.370 nan 0.000 0.470 335 F N 1.282 121.261 119.950 0.048 0.000 2.161 335 F HA -0.189 4.337 4.527 -0.000 0.000 0.300 335 F C 2.116 177.905 175.800 -0.020 0.000 1.089 335 F CA 0.975 58.966 58.000 -0.015 0.000 1.282 335 F CB -0.142 38.938 39.000 0.133 0.000 1.010 335 F HN -0.170 nan 8.300 nan 0.000 0.485 336 M N 0.235 119.922 119.600 0.145 0.000 2.255 336 M HA -0.201 4.278 4.480 -0.000 0.000 0.259 336 M C 2.501 178.865 176.300 0.107 0.000 1.071 336 M CA 1.437 56.877 55.300 0.232 0.000 1.074 336 M CB -2.355 30.338 32.600 0.156 0.000 1.384 336 M HN 0.301 nan 8.290 nan 0.000 0.415 337 G N -0.122 108.646 108.800 -0.053 0.000 2.462 337 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.220 337 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.220 337 G C 1.521 176.299 174.900 -0.204 0.000 1.121 337 G CA 0.501 45.549 45.100 -0.087 0.000 0.758 337 G HN 0.418 nan 8.290 nan 0.000 0.559 338 L N -0.278 120.639 121.223 -0.511 0.000 2.191 338 L HA 0.184 4.524 4.340 -0.000 0.000 0.212 338 L C 2.374 179.018 176.870 -0.377 0.000 1.103 338 L CA 1.149 55.568 54.840 -0.703 0.000 0.769 338 L CB -0.524 40.693 42.059 -1.404 0.000 0.908 338 L HN 0.244 nan 8.230 nan 0.000 0.438 339 F N -0.396 119.500 119.950 -0.090 0.000 2.171 339 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 339 F C 2.447 178.282 175.800 0.059 0.000 1.090 339 F CA 1.170 59.212 58.000 0.070 0.000 1.293 339 F CB -0.789 38.259 39.000 0.080 0.000 1.013 339 F HN 0.172 nan 8.300 nan 0.000 0.486 340 A N -0.543 122.381 122.820 0.173 0.000 2.172 340 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 340 A C 2.096 179.751 177.584 0.118 0.000 1.154 340 A CA 1.001 53.113 52.037 0.126 0.000 0.701 340 A CB -0.358 18.691 19.000 0.081 0.000 0.789 340 A HN 0.120 nan 8.150 nan 0.000 0.465 341 K N -0.433 120.036 120.400 0.115 0.000 2.365 341 K HA 0.195 4.514 4.320 -0.000 0.000 0.197 341 K C 0.437 177.272 176.600 0.391 0.000 1.042 341 K CA 0.059 56.452 56.287 0.178 0.000 0.987 341 K CB -0.271 32.253 32.500 0.039 0.000 0.779 341 K HN 0.457 nan 8.250 nan 0.000 0.484 342 L N 2.316 123.728 121.223 0.314 0.000 2.464 342 L HA 0.092 4.432 4.340 -0.000 0.000 0.264 342 L C -1.989 174.984 176.870 0.172 0.000 1.199 342 L CA -1.810 53.132 54.840 0.170 0.000 0.818 342 L CB -0.185 41.896 42.059 0.037 0.000 1.102 342 L HN -0.133 nan 8.230 nan 0.000 0.473 343 P HA 0.034 nan 4.420 nan 0.000 0.266 343 P C -0.721 176.651 177.300 0.121 0.000 1.195 343 P CA -0.236 62.965 63.100 0.167 0.000 0.768 343 P CB 0.559 32.392 31.700 0.222 0.000 0.838 344 A N 3.263 126.140 122.820 0.096 0.000 2.587 344 A HA 0.344 4.663 4.320 -0.000 0.000 0.235 344 A C 1.560 179.168 177.584 0.040 0.000 1.044 344 A CA 0.770 52.847 52.037 0.065 0.000 0.754 344 A CB -1.322 17.710 19.000 0.053 0.000 0.968 344 A HN 0.945 nan 8.150 nan 0.000 0.509 345 G N 1.937 110.753 108.800 0.026 0.000 2.168 345 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.257 345 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.257 345 G C 0.779 175.660 174.900 -0.032 0.000 0.997 345 G CA 1.081 46.178 45.100 -0.005 0.000 0.708 345 G HN 1.140 nan 8.290 nan 0.000 0.520 346 T N -1.102 113.447 114.554 -0.008 0.000 2.857 346 T HA 0.277 4.627 4.350 -0.000 0.000 0.266 346 T C 1.145 175.806 174.700 -0.066 0.000 1.048 346 T CA 2.063 64.131 62.100 -0.053 0.000 1.139 346 T CB 0.155 69.049 68.868 0.043 0.000 0.874 346 T HN 0.878 nan 8.240 nan 0.000 0.455 347 T N 0.782 115.331 114.554 -0.009 0.000 2.749 347 T HA 0.484 4.834 4.350 -0.000 0.000 0.310 347 T C -2.360 172.327 174.700 -0.022 0.000 1.496 347 T CA -0.876 61.210 62.100 -0.023 0.000 1.006 347 T CB 1.817 70.690 68.868 0.009 0.000 1.457 347 T HN 0.300 nan 8.240 nan 0.000 0.497 348 D N 0.162 120.529 120.400 -0.055 0.000 2.566 348 D HA 0.426 5.066 4.640 -0.000 0.000 0.254 348 D C 0.907 177.149 176.300 -0.097 0.000 1.090 348 D CA -0.857 53.108 54.000 -0.058 0.000 1.034 348 D CB 1.076 41.853 40.800 -0.037 0.000 1.434 348 D HN 0.528 nan 8.370 nan 0.000 0.509 349 K N -0.444 119.909 120.400 -0.079 0.000 2.113 349 K HA -0.278 4.042 4.320 -0.000 0.000 0.208 349 K C 1.553 178.119 176.600 -0.057 0.000 1.047 349 K CA 1.749 57.986 56.287 -0.084 0.000 0.928 349 K CB 0.066 32.539 32.500 -0.045 0.000 0.716 349 K HN 0.586 nan 8.250 nan 0.000 0.446 350 E N 0.282 120.463 120.200 -0.032 0.000 2.107 350 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 350 E C 1.628 178.227 176.600 -0.002 0.000 0.982 350 E CA 1.030 57.428 56.400 -0.003 0.000 0.809 350 E CB 0.160 29.859 29.700 -0.001 0.000 0.756 350 E HN 0.362 nan 8.360 nan 0.000 0.459 351 E N 0.259 120.440 120.200 -0.032 0.000 2.077 351 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 351 E C 2.196 178.782 176.600 -0.024 0.000 0.989 351 E CA 1.000 57.382 56.400 -0.030 0.000 0.800 351 E CB -0.028 29.640 29.700 -0.053 0.000 0.746 351 E HN 0.388 nan 8.360 nan 0.000 0.452 352 I N 0.921 121.434 120.570 -0.096 0.000 2.252 352 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 352 I C 2.388 178.523 176.117 0.030 0.000 1.102 352 I CA 1.093 62.326 61.300 -0.110 0.000 1.385 352 I CB -0.298 37.454 38.000 -0.412 0.000 1.064 352 I HN 0.069 nan 8.210 nan 0.000 0.414 353 T N 0.819 115.384 114.554 0.019 0.000 2.746 353 T HA -0.142 4.207 4.350 -0.000 0.000 0.267 353 T C 2.058 176.887 174.700 0.215 0.000 1.039 353 T CA 1.386 63.534 62.100 0.080 0.000 1.142 353 T CB -0.318 68.621 68.868 0.119 0.000 0.866 353 T HN 0.459 nan 8.240 nan 0.000 0.444 354 A N 2.062 124.998 122.820 0.194 0.000 1.877 354 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 354 A C 2.619 180.328 177.584 0.210 0.000 1.186 354 A CA 2.138 54.304 52.037 0.215 0.000 0.620 354 A CB -0.983 18.083 19.000 0.110 0.000 0.822 354 A HN 0.601 nan 8.150 nan 0.000 0.443 355 S N -0.676 115.123 115.700 0.165 0.000 2.399 355 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 355 S C 1.796 176.576 174.600 0.300 0.000 1.022 355 S CA 1.446 59.746 58.200 0.166 0.000 0.983 355 S CB -0.469 62.783 63.200 0.087 0.000 0.803 355 S HN 0.236 nan 8.310 nan 0.000 0.480 356 L N 0.554 121.979 121.223 0.337 0.000 2.027 356 L HA 0.147 4.487 4.340 -0.000 0.000 0.206 356 L C 2.267 179.220 176.870 0.137 0.000 1.074 356 L CA 1.588 56.575 54.840 0.245 0.000 0.745 356 L CB -1.399 40.655 42.059 -0.009 0.000 0.898 356 L HN 0.282 nan 8.230 nan 0.000 0.433 357 Y N -0.419 119.970 120.300 0.147 0.000 2.333 357 Y HA -0.176 4.374 4.550 -0.000 0.000 0.290 357 Y C 2.724 178.709 175.900 0.141 0.000 1.144 357 Y CA 1.137 59.315 58.100 0.129 0.000 1.228 357 Y CB -0.286 38.231 38.460 0.095 0.000 0.985 357 Y HN 0.146 nan 8.280 nan 0.000 0.542 358 R N -0.740 119.931 120.500 0.285 0.000 2.062 358 R HA -0.143 4.196 4.340 -0.000 0.000 0.231 358 R C 2.223 178.655 176.300 0.220 0.000 1.136 358 R CA 1.677 57.903 56.100 0.210 0.000 0.948 358 R CB -0.826 29.562 30.300 0.147 0.000 0.845 358 R HN 0.154 nan 8.270 nan 0.000 0.430 359 V N 0.657 120.706 119.914 0.225 0.000 2.252 359 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 359 V C 2.381 178.647 176.094 0.287 0.000 1.056 359 V CA 1.855 64.293 62.300 0.229 0.000 1.022 359 V CB -0.380 31.592 31.823 0.249 0.000 0.641 359 V HN 0.165 nan 8.190 nan 0.000 0.445 360 V N 0.068 120.149 119.914 0.278 0.000 2.407 360 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 360 V C 2.211 178.563 176.094 0.430 0.000 1.055 360 V CA 2.087 64.609 62.300 0.371 0.000 1.049 360 V CB -0.718 31.268 31.823 0.273 0.000 0.662 360 V HN 0.569 nan 8.190 nan 0.000 0.455 361 D N -0.048 120.551 120.400 0.332 0.000 2.144 361 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 361 D C 1.915 178.363 176.300 0.245 0.000 0.978 361 D CA 1.182 55.340 54.000 0.264 0.000 0.833 361 D CB -0.303 40.625 40.800 0.213 0.000 0.961 361 D HN 0.398 nan 8.370 nan 0.000 0.470 362 D N -0.386 120.179 120.400 0.274 0.000 2.117 362 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 362 D C 1.840 178.371 176.300 0.383 0.000 0.987 362 D CA 0.521 54.688 54.000 0.279 0.000 0.829 362 D CB -0.409 40.559 40.800 0.280 0.000 0.961 362 D HN 0.317 nan 8.370 nan 0.000 0.460 363 W N 1.606 123.077 121.300 0.285 0.000 2.388 363 W HA -0.032 4.628 4.660 -0.000 0.000 0.294 363 W C 1.998 178.728 176.519 0.352 0.000 1.212 363 W CA 0.846 58.408 57.345 0.361 0.000 1.271 363 W CB -0.418 29.152 29.460 0.182 0.000 1.126 363 W HN -0.135 nan 8.180 nan 0.000 0.535 364 I N 1.037 121.643 120.570 0.060 0.000 2.315 364 I HA -0.284 3.885 4.170 -0.000 0.000 0.248 364 I C 2.409 178.454 176.117 -0.120 0.000 1.117 364 I CA 2.109 63.311 61.300 -0.163 0.000 1.404 364 I CB -0.525 37.510 38.000 0.057 0.000 1.071 364 I HN 0.179 nan 8.210 nan 0.000 0.419 365 E N 0.075 120.269 120.200 -0.010 0.000 2.250 365 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 365 E C 0.961 177.512 176.600 -0.082 0.000 0.986 365 E CA 0.730 57.110 56.400 -0.033 0.000 0.849 365 E CB -0.138 29.570 29.700 0.013 0.000 0.797 365 E HN 0.357 nan 8.360 nan 0.000 0.482 366 D N -0.639 119.720 120.400 -0.069 0.000 2.333 366 D HA 0.031 4.670 4.640 -0.000 0.000 0.208 366 D C 0.438 176.405 176.300 -0.555 0.000 0.984 366 D CA 0.865 54.695 54.000 -0.285 0.000 0.873 366 D CB 0.206 40.825 40.800 -0.301 0.000 0.935 366 D HN 0.331 nan 8.370 nan 0.000 0.521 367 Y N -0.657 119.552 120.300 -0.151 0.000 3.280 367 Y HA 0.383 4.933 4.550 -0.000 0.000 0.195 367 Y C 2.140 177.810 175.900 -0.383 0.000 0.916 367 Y CA -0.054 57.940 58.100 -0.178 0.000 1.655 367 Y CB -0.769 37.669 38.460 -0.037 0.000 1.472 367 Y HN -0.147 nan 8.280 nan 0.000 0.384 368 A N 1.108 123.660 122.820 -0.446 0.000 1.869 368 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 368 A C 2.313 179.823 177.584 -0.123 0.000 1.203 368 A CA 3.372 55.194 52.037 -0.359 0.000 0.638 368 A CB -1.462 17.117 19.000 -0.702 0.000 0.831 368 A HN 0.562 nan 8.150 nan 0.000 0.450 369 S N -0.825 114.776 115.700 -0.164 0.000 2.440 369 S HA -0.159 4.311 4.470 -0.000 0.000 0.238 369 S C 1.748 176.265 174.600 -0.139 0.000 1.010 369 S CA 1.129 59.266 58.200 -0.107 0.000 0.972 369 S CB -0.418 62.724 63.200 -0.096 0.000 0.774 369 S HN 0.511 nan 8.310 nan 0.000 0.501 370 R N 1.470 121.808 120.500 -0.271 0.000 2.280 370 R HA 0.198 4.538 4.340 -0.000 0.000 0.207 370 R C 1.808 177.969 176.300 -0.232 0.000 1.043 370 R CA 1.090 56.952 56.100 -0.397 0.000 1.006 370 R CB -0.733 28.931 30.300 -1.060 0.000 0.885 370 R HN 0.857 nan 8.270 nan 0.000 0.467 371 I N -3.191 117.324 120.570 -0.092 0.000 4.102 371 I HA 0.246 4.416 4.170 -0.000 0.000 0.325 371 I C -0.963 175.195 176.117 0.069 0.000 1.471 371 I CA -0.252 61.073 61.300 0.043 0.000 1.133 371 I CB 0.592 38.687 38.000 0.158 0.000 1.184 371 I HN -0.216 nan 8.210 nan 0.000 0.451 372 D N 1.501 121.922 120.400 0.036 0.000 2.981 372 D HA -0.257 4.383 4.640 -0.000 0.000 0.223 372 D C -0.168 176.169 176.300 0.061 0.000 1.151 372 D CA 0.756 54.773 54.000 0.029 0.000 0.827 372 D CB -1.631 39.175 40.800 0.011 0.000 1.101 372 D HN 0.491 nan 8.370 nan 0.000 0.426 373 F N 1.856 121.803 119.950 -0.006 0.000 2.506 373 F HA 0.146 4.673 4.527 -0.000 0.000 0.371 373 F C 0.802 176.614 175.800 0.020 0.000 1.078 373 F CA -0.248 57.773 58.000 0.035 0.000 1.195 373 F CB 0.572 39.616 39.000 0.073 0.000 1.099 373 F HN -0.334 nan 8.300 nan 0.000 0.548 374 K N 6.774 126.849 120.400 -0.543 0.000 2.171 374 K HA 0.362 4.682 4.320 -0.000 0.000 0.274 374 K C -0.269 176.117 176.600 -0.358 0.000 1.110 374 K CA -0.070 56.017 56.287 -0.332 0.000 0.952 374 K CB 0.156 32.507 32.500 -0.250 0.000 1.309 374 K HN 0.596 nan 8.250 nan 0.000 0.414 375 A N 2.428 125.223 122.820 -0.042 0.000 2.301 375 A HA 0.244 4.564 4.320 -0.000 0.000 0.312 375 A C -0.375 177.315 177.584 0.178 0.000 1.182 375 A CA -0.617 51.556 52.037 0.225 0.000 0.826 375 A CB 0.534 19.850 19.000 0.528 0.000 1.134 375 A HN 0.543 nan 8.150 nan 0.000 0.501 376 D N 2.415 122.931 120.400 0.194 0.000 2.441 376 D HA 0.148 4.788 4.640 -0.000 0.000 0.231 376 D C 1.373 177.796 176.300 0.205 0.000 1.073 376 D CA -0.476 53.620 54.000 0.159 0.000 0.850 376 D CB 0.781 41.646 40.800 0.108 0.000 1.062 376 D HN 0.689 nan 8.370 nan 0.000 0.524 377 R N 3.481 124.123 120.500 0.237 0.000 2.096 377 R HA -0.187 4.153 4.340 -0.000 0.000 0.240 377 R C 0.747 177.214 176.300 0.278 0.000 1.139 377 R CA 1.473 57.748 56.100 0.291 0.000 0.952 377 R CB -0.529 29.994 30.300 0.373 0.000 0.854 377 R HN 0.318 nan 8.270 nan 0.000 0.436 378 D N 1.147 121.726 120.400 0.298 0.000 2.104 378 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 378 D C 2.066 178.446 176.300 0.133 0.000 0.994 378 D CA 1.150 55.314 54.000 0.272 0.000 0.830 378 D CB -0.423 40.498 40.800 0.201 0.000 0.959 378 D HN 0.350 nan 8.370 nan 0.000 0.452 379 Q N 0.524 120.392 119.800 0.113 0.000 2.124 379 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 379 Q C 2.736 178.767 176.000 0.051 0.000 0.977 379 Q CA 0.603 56.452 55.803 0.077 0.000 0.850 379 Q CB -0.291 28.497 28.738 0.084 0.000 0.901 379 Q HN 0.483 nan 8.270 nan 0.000 0.429 380 I N -0.051 120.554 120.570 0.060 0.000 2.202 380 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 380 I C 2.339 178.418 176.117 -0.063 0.000 1.091 380 I CA 0.717 62.029 61.300 0.020 0.000 1.368 380 I CB -0.316 37.718 38.000 0.057 0.000 1.058 380 I HN -0.045 nan 8.210 nan 0.000 0.410 381 V N 0.973 120.802 119.914 -0.141 0.000 2.343 381 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 381 V C 2.521 178.524 176.094 -0.151 0.000 1.051 381 V CA 1.609 63.747 62.300 -0.270 0.000 1.036 381 V CB -0.705 30.704 31.823 -0.689 0.000 0.654 381 V HN 0.346 nan 8.190 nan 0.000 0.451 382 K N 0.545 120.901 120.400 -0.073 0.000 2.057 382 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 382 K C 2.286 178.873 176.600 -0.022 0.000 1.049 382 K CA 1.628 57.901 56.287 -0.024 0.000 0.931 382 K CB -0.837 31.673 32.500 0.017 0.000 0.714 382 K HN 0.488 nan 8.250 nan 0.000 0.440 383 A N 1.070 123.878 122.820 -0.020 0.000 1.902 383 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 383 A C 2.533 180.102 177.584 -0.025 0.000 1.181 383 A CA 1.521 53.550 52.037 -0.012 0.000 0.623 383 A CB -0.571 18.428 19.000 -0.002 0.000 0.818 383 A HN 0.063 nan 8.150 nan 0.000 0.443 384 V N 0.148 120.031 119.914 -0.052 0.000 2.323 384 V HA -0.218 3.902 4.120 -0.000 0.000 0.244 384 V C 2.507 178.571 176.094 -0.050 0.000 1.041 384 V CA 1.700 63.963 62.300 -0.062 0.000 1.025 384 V CB -0.799 30.951 31.823 -0.122 0.000 0.656 384 V HN 0.568 nan 8.190 nan 0.000 0.451 385 L N 0.439 121.624 121.223 -0.063 0.000 2.137 385 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 385 L C 2.697 179.556 176.870 -0.018 0.000 1.085 385 L CA 1.517 56.330 54.840 -0.045 0.000 0.760 385 L CB -0.841 41.191 42.059 -0.045 0.000 0.893 385 L HN 0.411 nan 8.230 nan 0.000 0.434 386 A N 0.280 123.093 122.820 -0.012 0.000 2.032 386 A HA -0.180 4.140 4.320 -0.000 0.000 0.221 386 A C 2.247 179.835 177.584 0.006 0.000 1.165 386 A CA 1.764 53.801 52.037 -0.001 0.000 0.645 386 A CB -0.980 18.020 19.000 0.000 0.000 0.807 386 A HN 0.489 nan 8.150 nan 0.000 0.453 387 G N -1.493 107.313 108.800 0.010 0.000 2.920 387 G HA2 0.264 4.224 3.960 -0.000 0.000 0.208 387 G HA3 0.264 4.224 3.960 -0.000 0.000 0.208 387 G C 0.392 175.312 174.900 0.034 0.000 1.159 387 G CA -0.173 44.940 45.100 0.022 0.000 0.784 387 G HN 0.341 nan 8.290 nan 0.000 0.535 388 L N 2.302 123.543 121.223 0.030 0.000 2.623 388 L HA 0.427 4.767 4.340 -0.000 0.000 0.281 388 L C 1.183 178.075 176.870 0.037 0.000 1.150 388 L CA -0.305 54.561 54.840 0.043 0.000 0.965 388 L CB -0.904 41.162 42.059 0.011 0.000 1.303 388 L HN 0.250 nan 8.230 nan 0.000 0.467 389 K N 0.000 120.427 120.400 0.044 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 389 K CA 0.000 56.307 56.287 0.034 0.000 0.838 389 K CB 0.000 32.517 32.500 0.028 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543