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 1fzh_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 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 M N 0.857 120.459 119.600 0.005 0.000 2.229 3 M HA 0.182 4.662 4.480 -0.000 0.000 0.264 3 M C 0.841 177.144 176.300 0.005 0.000 1.063 3 M CA 1.664 56.966 55.300 0.005 0.000 1.114 3 M CB -0.351 32.252 32.600 0.005 0.000 1.387 3 M HN 0.782 nan 8.290 nan 0.000 0.420 4 L N -0.636 120.590 121.223 0.005 0.000 2.515 4 L HA 0.352 4.692 4.340 -0.000 0.000 0.223 4 L C 0.998 177.871 176.870 0.006 0.000 1.079 4 L CA 0.153 54.996 54.840 0.005 0.000 0.857 4 L CB -0.047 42.015 42.059 0.005 0.000 1.050 4 L HN 0.546 nan 8.230 nan 0.000 0.476 5 G N 0.637 109.440 108.800 0.005 0.000 2.756 5 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.678 5 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.678 5 G C 0.052 174.956 174.900 0.005 0.000 1.349 5 G CA -0.165 44.938 45.100 0.006 0.000 0.847 5 G HN 0.244 nan 8.290 nan 0.000 0.548 6 E N -0.485 119.719 120.200 0.005 0.000 2.340 6 E HA 0.045 4.395 4.350 -0.000 0.000 0.198 6 E C 1.509 178.112 176.600 0.005 0.000 0.961 6 E CA -0.148 56.255 56.400 0.005 0.000 0.905 6 E CB 0.579 30.282 29.700 0.005 0.000 0.884 6 E HN 0.542 nan 8.360 nan 0.000 0.491 7 R N 2.184 122.688 120.500 0.006 0.000 2.442 7 R HA 0.117 4.456 4.340 -0.000 0.000 0.291 7 R C -0.479 175.824 176.300 0.006 0.000 1.069 7 R CA 0.008 56.112 56.100 0.006 0.000 1.022 7 R CB 0.488 30.792 30.300 0.007 0.000 0.976 7 R HN -0.116 nan 8.270 nan 0.000 0.443 8 R N 4.155 124.659 120.500 0.006 0.000 2.255 8 R HA 0.278 4.618 4.340 -0.000 0.000 0.326 8 R C -0.435 175.869 176.300 0.007 0.000 0.986 8 R CA -0.613 55.491 56.100 0.006 0.000 0.847 8 R CB 1.591 31.894 30.300 0.005 0.000 1.111 8 R HN 0.496 nan 8.270 nan 0.000 0.452 9 R N 1.157 121.661 120.500 0.007 0.000 2.294 9 R HA 0.171 4.511 4.340 -0.000 0.000 0.319 9 R C 1.248 177.552 176.300 0.007 0.000 0.984 9 R CA -0.334 55.770 56.100 0.008 0.000 0.861 9 R CB 1.519 31.824 30.300 0.008 0.000 1.104 9 R HN 0.855 nan 8.270 nan 0.000 0.451 10 G N 2.538 111.342 108.800 0.008 0.000 2.485 10 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.221 10 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.221 10 G C 1.091 175.996 174.900 0.008 0.000 1.115 10 G CA 0.508 45.612 45.100 0.007 0.000 0.751 10 G HN 0.442 nan 8.290 nan 0.000 0.567 11 L N 1.321 122.549 121.223 0.008 0.000 2.109 11 L HA 0.078 4.418 4.340 -0.000 0.000 0.207 11 L C 2.839 179.713 176.870 0.008 0.000 1.086 11 L CA 2.609 57.455 54.840 0.009 0.000 0.760 11 L CB -0.375 41.690 42.059 0.010 0.000 0.910 11 L HN 0.325 nan 8.230 nan 0.000 0.437 12 T N -5.077 109.482 114.554 0.008 0.000 2.990 12 T HA 0.062 4.411 4.350 -0.000 0.000 0.249 12 T C 0.846 175.550 174.700 0.007 0.000 1.039 12 T CA -0.176 61.929 62.100 0.007 0.000 1.036 12 T CB -0.396 68.476 68.868 0.008 0.000 0.994 12 T HN 0.285 nan 8.240 nan 0.000 0.489 13 D N 3.440 123.844 120.400 0.006 0.000 2.363 13 D HA 0.104 4.744 4.640 -0.000 0.000 0.263 13 D C -1.565 174.739 176.300 0.005 0.000 1.258 13 D CA -1.617 52.386 54.000 0.006 0.000 0.907 13 D CB 1.653 42.456 40.800 0.006 0.000 1.107 13 D HN 0.019 nan 8.370 nan 0.000 0.495 14 P HA -0.204 nan 4.420 nan 0.000 0.214 14 P C 1.188 178.491 177.300 0.005 0.000 1.169 14 P CA 1.186 64.289 63.100 0.005 0.000 0.908 14 P CB 0.242 31.945 31.700 0.004 0.000 0.791 15 E N -0.798 119.404 120.200 0.004 0.000 2.038 15 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 15 E C 1.921 178.524 176.600 0.004 0.000 1.000 15 E CA 1.562 57.965 56.400 0.004 0.000 0.803 15 E CB -0.454 29.248 29.700 0.004 0.000 0.750 15 E HN 0.120 nan 8.360 nan 0.000 0.448 16 M N 0.119 119.722 119.600 0.005 0.000 2.159 16 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 16 M C 2.427 178.731 176.300 0.005 0.000 1.063 16 M CA 1.433 56.736 55.300 0.005 0.000 1.110 16 M CB -0.121 32.482 32.600 0.005 0.000 1.374 16 M HN 0.182 nan 8.290 nan 0.000 0.411 17 A N 0.511 123.334 122.820 0.005 0.000 1.930 17 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 17 A C 2.402 179.990 177.584 0.005 0.000 1.175 17 A CA 1.715 53.755 52.037 0.006 0.000 0.627 17 A CB -0.844 18.160 19.000 0.006 0.000 0.815 17 A HN 0.478 nan 8.150 nan 0.000 0.443 18 A N -0.543 122.280 122.820 0.005 0.000 1.972 18 A HA 0.025 4.345 4.320 -0.000 0.000 0.219 18 A C 2.199 179.786 177.584 0.004 0.000 1.169 18 A CA 1.701 53.741 52.037 0.004 0.000 0.635 18 A CB -0.776 18.226 19.000 0.004 0.000 0.810 18 A HN 0.347 nan 8.150 nan 0.000 0.446 19 V N 0.232 120.149 119.914 0.004 0.000 2.307 19 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 19 V C 2.421 178.517 176.094 0.004 0.000 1.045 19 V CA 2.013 64.315 62.300 0.004 0.000 1.024 19 V CB -0.636 31.190 31.823 0.004 0.000 0.651 19 V HN 0.584 nan 8.190 nan 0.000 0.449 20 I N -0.335 120.238 120.570 0.005 0.000 2.163 20 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 20 I C 2.329 178.449 176.117 0.005 0.000 1.085 20 I CA 1.693 62.996 61.300 0.005 0.000 1.347 20 I CB -0.372 37.631 38.000 0.006 0.000 1.044 20 I HN 0.261 nan 8.210 nan 0.000 0.408 21 L N 0.338 121.564 121.223 0.005 0.000 2.131 21 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 21 L C 2.624 179.496 176.870 0.004 0.000 1.092 21 L CA 1.025 55.868 54.840 0.005 0.000 0.759 21 L CB -0.651 41.411 42.059 0.005 0.000 0.903 21 L HN 0.213 nan 8.230 nan 0.000 0.435 22 K N 0.719 121.121 120.400 0.004 0.000 2.097 22 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 22 K C 1.936 178.538 176.600 0.003 0.000 1.050 22 K CA 1.522 57.811 56.287 0.003 0.000 0.938 22 K CB -0.009 32.493 32.500 0.003 0.000 0.718 22 K HN 0.295 nan 8.250 nan 0.000 0.442 23 A N 0.819 123.642 122.820 0.004 0.000 2.169 23 A HA 0.130 4.450 4.320 -0.000 0.000 0.212 23 A C 0.981 178.567 177.584 0.004 0.000 1.153 23 A CA -0.091 51.948 52.037 0.003 0.000 0.756 23 A CB -0.121 18.881 19.000 0.004 0.000 0.813 23 A HN 0.186 nan 8.150 nan 0.000 0.471 24 L N 1.937 123.162 121.223 0.004 0.000 2.485 24 L HA 0.134 4.474 4.340 -0.000 0.000 0.275 24 L C -1.491 175.381 176.870 0.003 0.000 1.207 24 L CA -1.244 53.599 54.840 0.004 0.000 0.855 24 L CB 0.100 42.162 42.059 0.004 0.000 1.114 24 L HN 0.283 nan 8.230 nan 0.000 0.485 25 P HA 0.087 nan 4.420 nan 0.000 0.276 25 P C 0.120 177.421 177.300 0.002 0.000 1.261 25 P CA -0.469 62.632 63.100 0.002 0.000 0.800 25 P CB 1.137 32.837 31.700 0.001 0.000 1.066 26 E N 0.804 121.005 120.200 0.001 0.000 2.017 26 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 26 E C 0.512 177.112 176.600 0.001 0.000 0.997 26 E CA 1.481 57.882 56.400 0.001 0.000 0.804 26 E CB -0.491 29.209 29.700 -0.000 0.000 0.757 26 E HN 0.620 nan 8.360 nan 0.000 0.448 27 A N -0.762 122.057 122.820 -0.000 0.000 2.530 27 A HA 0.666 4.986 4.320 -0.000 0.000 0.288 27 A C -2.546 175.037 177.584 -0.001 0.000 1.172 27 A CA -1.460 50.577 52.037 -0.000 0.000 0.733 27 A CB 0.427 19.426 19.000 -0.002 0.000 1.320 27 A HN 0.062 nan 8.150 nan 0.000 0.419 28 P HA 0.174 nan 4.420 nan 0.000 0.265 28 P C 0.092 177.389 177.300 -0.004 0.000 1.187 28 P CA 0.118 63.218 63.100 -0.001 0.000 0.766 28 P CB 0.285 31.984 31.700 -0.002 0.000 0.820 29 L N 1.212 122.432 121.223 -0.004 0.000 2.645 29 L HA 0.161 4.500 4.340 -0.000 0.000 0.235 29 L C 0.584 177.447 176.870 -0.012 0.000 1.150 29 L CA 0.739 55.576 54.840 -0.006 0.000 0.911 29 L CB -0.379 41.678 42.059 -0.003 0.000 1.077 29 L HN 0.439 nan 8.230 nan 0.000 0.438 30 D N -1.443 118.948 120.400 -0.015 0.000 2.687 30 D HA 0.096 4.736 4.640 -0.000 0.000 0.213 30 D C 0.217 176.500 176.300 -0.029 0.000 1.218 30 D CA -0.068 53.916 54.000 -0.027 0.000 0.768 30 D CB 1.665 42.447 40.800 -0.029 0.000 1.855 30 D HN -0.055 nan 8.370 nan 0.000 0.508 31 G N 1.958 110.734 108.800 -0.040 0.000 3.042 31 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.212 31 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.212 31 G C 0.729 175.600 174.900 -0.048 0.000 1.166 31 G CA -0.171 44.908 45.100 -0.035 0.000 0.767 31 G HN 0.324 nan 8.290 nan 0.000 0.546 32 N N 1.857 120.510 118.700 -0.079 0.000 2.739 32 N HA 0.013 4.753 4.740 -0.000 0.000 0.266 32 N C 0.675 176.157 175.510 -0.046 0.000 1.168 32 N CA -0.397 52.583 53.050 -0.117 0.000 1.055 32 N CB -0.671 37.651 38.487 -0.275 0.000 1.393 32 N HN 0.530 nan 8.380 nan 0.000 0.514 33 N N 0.693 119.387 118.700 -0.010 0.000 2.484 33 N HA 0.042 4.782 4.740 -0.000 0.000 0.245 33 N C -0.771 174.768 175.510 0.048 0.000 1.184 33 N CA -0.261 52.802 53.050 0.022 0.000 0.884 33 N CB 0.157 38.653 38.487 0.015 0.000 1.182 33 N HN 0.109 nan 8.380 nan 0.000 0.493 34 K N 1.281 121.732 120.400 0.085 0.000 2.521 34 K HA 0.167 4.487 4.320 -0.000 0.000 0.248 34 K C -0.520 176.200 176.600 0.201 0.000 0.978 34 K CA -0.691 55.667 56.287 0.118 0.000 0.947 34 K CB 1.520 34.088 32.500 0.114 0.000 1.165 34 K HN 0.243 nan 8.250 nan 0.000 0.445 35 M N 1.808 121.479 119.600 0.118 0.000 2.252 35 M HA 0.035 4.515 4.480 -0.000 0.000 0.348 35 M C 0.778 177.077 176.300 -0.002 0.000 1.334 35 M CA 1.837 57.195 55.300 0.097 0.000 1.071 35 M CB -0.072 32.549 32.600 0.036 0.000 1.763 35 M HN 0.997 nan 8.290 nan 0.000 0.452 36 G N 5.331 114.071 108.800 -0.101 0.000 2.176 36 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.253 36 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.253 36 G C 0.207 174.785 174.900 -0.537 0.000 0.979 36 G CA 0.753 45.577 45.100 -0.460 0.000 0.641 36 G HN 1.025 nan 8.290 nan 0.000 0.530 37 Y N 0.434 120.680 120.300 -0.091 0.000 2.271 37 Y HA -0.109 4.440 4.550 -0.000 0.000 0.284 37 Y C 2.035 177.925 175.900 -0.016 0.000 1.189 37 Y CA 1.757 59.844 58.100 -0.021 0.000 1.229 37 Y CB -1.116 37.383 38.460 0.066 0.000 0.973 37 Y HN 0.746 nan 8.280 nan 0.000 0.537 38 F N -0.540 119.077 119.950 -0.555 0.000 2.797 38 F HA 0.460 4.987 4.527 -0.000 0.000 0.302 38 F C 0.008 175.733 175.800 -0.126 0.000 1.130 38 F CA -1.215 56.605 58.000 -0.300 0.000 1.387 38 F CB -0.864 37.839 39.000 -0.497 0.000 1.107 38 F HN -0.168 nan 8.300 nan 0.000 0.577 39 V N 1.523 121.059 119.914 -0.630 0.000 2.583 39 V HA 0.108 4.228 4.120 -0.000 0.000 0.287 39 V C 0.542 176.552 176.094 -0.140 0.000 1.051 39 V CA -0.612 61.483 62.300 -0.341 0.000 1.010 39 V CB 0.913 32.489 31.823 -0.413 0.000 0.988 39 V HN 0.250 nan 8.190 nan 0.000 0.478 40 T N 7.616 122.133 114.554 -0.062 0.000 2.761 40 T HA 0.190 4.540 4.350 -0.000 0.000 0.287 40 T C -2.145 172.505 174.700 -0.084 0.000 0.931 40 T CA -0.421 61.652 62.100 -0.046 0.000 1.164 40 T CB 0.254 69.109 68.868 -0.022 0.000 0.876 40 T HN 0.531 nan 8.240 nan 0.000 0.534 41 P HA 0.249 nan 4.420 nan 0.000 0.268 41 P C 0.627 177.843 177.300 -0.141 0.000 1.204 41 P CA -0.507 62.557 63.100 -0.059 0.000 0.768 41 P CB 0.804 32.509 31.700 0.008 0.000 0.842 42 R N 3.253 123.578 120.500 -0.292 0.000 2.112 42 R HA 0.097 4.437 4.340 -0.000 0.000 0.216 42 R C 0.301 176.231 176.300 -0.616 0.000 1.080 42 R CA 1.229 56.957 56.100 -0.619 0.000 0.996 42 R CB -0.037 29.533 30.300 -1.216 0.000 0.902 42 R HN 0.495 nan 8.270 nan 0.000 0.449 43 W N 0.464 121.782 121.300 0.030 0.000 2.879 43 W HA 0.325 4.984 4.660 -0.000 0.000 0.491 43 W C 1.291 177.825 176.519 0.025 0.000 1.615 43 W CA -0.820 56.543 57.345 0.030 0.000 1.532 43 W CB -0.163 29.318 29.460 0.035 0.000 2.340 43 W HN -0.124 nan 8.180 nan 0.000 0.706 44 K N 0.547 121.120 120.400 0.289 0.000 2.001 44 K HA -0.143 4.177 4.320 -0.000 0.000 0.214 44 K C 0.633 177.311 176.600 0.131 0.000 1.050 44 K CA 1.464 57.847 56.287 0.160 0.000 0.934 44 K CB -0.207 32.370 32.500 0.128 0.000 0.718 44 K HN 0.171 nan 8.250 nan 0.000 0.443 45 R N 0.400 120.989 120.500 0.148 0.000 2.803 45 R HA 0.287 4.627 4.340 -0.000 0.000 0.276 45 R C -0.886 175.497 176.300 0.139 0.000 0.978 45 R CA -1.017 55.150 56.100 0.112 0.000 0.939 45 R CB 1.286 31.636 30.300 0.083 0.000 1.179 45 R HN -0.055 nan 8.270 nan 0.000 0.472 46 L N 1.623 122.903 121.223 0.094 0.000 2.543 46 L HA 0.042 4.382 4.340 -0.000 0.000 0.285 46 L C -0.003 176.930 176.870 0.105 0.000 1.236 46 L CA 1.048 55.937 54.840 0.082 0.000 0.871 46 L CB 0.614 42.681 42.059 0.014 0.000 1.121 46 L HN 0.841 nan 8.230 nan 0.000 0.501 47 T N 0.113 114.754 114.554 0.146 0.000 2.952 47 T HA 0.326 4.676 4.350 -0.000 0.000 0.286 47 T C 0.761 175.493 174.700 0.054 0.000 1.024 47 T CA -0.347 61.837 62.100 0.140 0.000 1.029 47 T CB 1.180 70.198 68.868 0.251 0.000 1.094 47 T HN 0.728 nan 8.240 nan 0.000 0.515 48 E N -0.289 119.931 120.200 0.033 0.000 2.077 48 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 48 E C 1.582 178.040 176.600 -0.236 0.000 0.989 48 E CA 1.132 57.468 56.400 -0.106 0.000 0.800 48 E CB -0.273 29.398 29.700 -0.049 0.000 0.746 48 E HN 0.752 nan 8.360 nan 0.000 0.452 49 Y N 1.648 121.845 120.300 -0.170 0.000 2.081 49 Y HA -0.268 4.282 4.550 -0.000 0.000 0.280 49 Y C 1.796 177.632 175.900 -0.106 0.000 1.163 49 Y CA 2.318 60.350 58.100 -0.114 0.000 1.135 49 Y CB -0.317 38.235 38.460 0.153 0.000 0.970 49 Y HN 0.060 nan 8.280 nan 0.000 0.498 50 E N 0.282 120.340 120.200 -0.237 0.000 2.051 50 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 50 E C 2.455 178.856 176.600 -0.331 0.000 0.991 50 E CA 1.018 57.196 56.400 -0.370 0.000 0.799 50 E CB -0.440 29.194 29.700 -0.109 0.000 0.748 50 E HN 0.584 nan 8.360 nan 0.000 0.449 51 A N 1.509 124.183 122.820 -0.242 0.000 1.865 51 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 51 A C 2.142 179.573 177.584 -0.256 0.000 1.191 51 A CA 1.294 53.191 52.037 -0.234 0.000 0.623 51 A CB -0.783 18.112 19.000 -0.175 0.000 0.826 51 A HN 0.167 nan 8.150 nan 0.000 0.444 52 L N -0.664 120.363 121.223 -0.325 0.000 2.622 52 L HA -0.026 4.314 4.340 -0.000 0.000 0.233 52 L C 1.729 178.444 176.870 -0.258 0.000 1.156 52 L CA 1.041 55.688 54.840 -0.322 0.000 0.866 52 L CB -0.373 41.366 42.059 -0.534 0.000 0.980 52 L HN 0.433 nan 8.230 nan 0.000 0.448 53 T N -2.351 112.025 114.554 -0.298 0.000 3.232 53 T HA 0.113 4.463 4.350 -0.000 0.000 0.259 53 T C 0.660 175.217 174.700 -0.239 0.000 0.987 53 T CA -0.218 61.721 62.100 -0.270 0.000 1.096 53 T CB 0.386 69.016 68.868 -0.396 0.000 1.131 53 T HN -0.173 nan 8.240 nan 0.000 0.445 54 V N 3.651 123.370 119.914 -0.325 0.000 2.509 54 V HA 0.032 4.152 4.120 -0.000 0.000 0.297 54 V C 0.193 176.092 176.094 -0.326 0.000 1.014 54 V CA 0.634 62.699 62.300 -0.392 0.000 1.127 54 V CB -1.181 30.313 31.823 -0.548 0.000 0.925 54 V HN 0.692 nan 8.190 nan 0.000 0.480 55 Y N 1.364 121.615 120.300 -0.080 0.000 4.838 55 Y HA -0.263 4.286 4.550 -0.000 0.000 0.247 55 Y C 1.564 177.458 175.900 -0.010 0.000 1.009 55 Y CA 0.541 58.550 58.100 -0.151 0.000 2.046 55 Y CB -2.161 36.179 38.460 -0.200 0.000 1.549 55 Y HN 0.670 nan 8.280 nan 0.000 0.651 56 A N -0.242 122.644 122.820 0.109 0.000 2.014 56 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 56 A C 1.313 178.953 177.584 0.094 0.000 1.163 56 A CA 1.112 53.191 52.037 0.069 0.000 0.652 56 A CB -0.125 18.879 19.000 0.005 0.000 0.808 56 A HN 0.507 nan 8.150 nan 0.000 0.449 57 Q N 0.900 120.768 119.800 0.114 0.000 2.293 57 Q HA 0.177 4.517 4.340 -0.000 0.000 0.263 57 Q C -2.100 174.014 176.000 0.190 0.000 1.002 57 Q CA -1.964 53.867 55.803 0.047 0.000 0.910 57 Q CB 0.861 29.475 28.738 -0.206 0.000 1.185 57 Q HN 0.228 nan 8.270 nan 0.000 0.401 58 P HA 0.004 nan 4.420 nan 0.000 0.261 58 P C -0.930 176.539 177.300 0.281 0.000 1.650 58 P CA -0.047 63.211 63.100 0.263 0.000 0.846 58 P CB -0.032 31.857 31.700 0.315 0.000 1.758 59 N N 1.018 119.864 118.700 0.244 0.000 2.453 59 N HA 0.254 4.994 4.740 -0.000 0.000 0.253 59 N C 0.544 175.985 175.510 -0.114 0.000 1.252 59 N CA 0.094 53.202 53.050 0.098 0.000 0.917 59 N CB 0.628 39.193 38.487 0.131 0.000 1.117 59 N HN 0.181 nan 8.380 nan 0.000 0.442 60 A N 0.361 122.950 122.820 -0.384 0.000 2.256 60 A HA 0.267 4.587 4.320 -0.000 0.000 0.318 60 A C 0.815 178.286 177.584 -0.188 0.000 1.103 60 A CA -0.517 51.342 52.037 -0.298 0.000 0.860 60 A CB 0.302 19.089 19.000 -0.354 0.000 1.182 60 A HN 0.728 nan 8.150 nan 0.000 0.501 61 D N -0.092 120.315 120.400 0.011 0.000 2.265 61 D HA -0.218 4.422 4.640 -0.000 0.000 0.208 61 D C 1.320 177.707 176.300 0.145 0.000 0.977 61 D CA 1.543 55.596 54.000 0.090 0.000 0.871 61 D CB -0.461 40.420 40.800 0.135 0.000 0.925 61 D HN 0.802 nan 8.370 nan 0.000 0.485 62 W N 0.790 122.138 121.300 0.080 0.000 2.961 62 W HA 0.277 4.937 4.660 -0.000 0.000 0.240 62 W C -0.287 176.319 176.519 0.145 0.000 1.305 62 W CA -0.593 56.809 57.345 0.095 0.000 1.465 62 W CB -0.616 28.882 29.460 0.065 0.000 1.135 62 W HN -0.121 nan 8.180 nan 0.000 0.688 63 I N 1.967 122.461 120.570 -0.126 0.000 2.411 63 I HA 0.354 4.524 4.170 -0.000 0.000 0.284 63 I C 0.689 176.911 176.117 0.175 0.000 1.012 63 I CA -1.152 60.136 61.300 -0.020 0.000 1.119 63 I CB 1.338 39.200 38.000 -0.231 0.000 1.261 63 I HN -0.144 nan 8.210 nan 0.000 0.448 64 A N 4.762 127.746 122.820 0.273 0.000 2.589 64 A HA 0.206 4.526 4.320 -0.000 0.000 0.265 64 A C 1.445 179.210 177.584 0.302 0.000 0.973 64 A CA 1.346 53.521 52.037 0.230 0.000 0.902 64 A CB -0.690 18.355 19.000 0.076 0.000 0.846 64 A HN 1.418 nan 8.150 nan 0.000 0.489 65 G N 1.787 110.746 108.800 0.265 0.000 2.195 65 G HA2 0.040 3.999 3.960 -0.000 0.000 0.246 65 G HA3 0.040 3.999 3.960 -0.000 0.000 0.246 65 G C 1.137 176.253 174.900 0.359 0.000 0.984 65 G CA 0.482 45.798 45.100 0.361 0.000 0.633 65 G HN 2.270 nan 8.290 nan 0.000 0.525 66 G N -0.427 108.551 108.800 0.296 0.000 2.491 66 G HA2 0.470 4.429 3.960 -0.000 0.000 0.238 66 G HA3 0.470 4.429 3.960 -0.000 0.000 0.238 66 G C 0.984 175.903 174.900 0.031 0.000 1.277 66 G CA 0.049 45.258 45.100 0.180 0.000 0.851 66 G HN 0.649 nan 8.290 nan 0.000 0.573 67 L N 0.664 121.850 121.223 -0.063 0.000 2.664 67 L HA 0.220 4.560 4.340 -0.000 0.000 0.233 67 L C 0.816 177.644 176.870 -0.070 0.000 1.113 67 L CA -0.197 54.557 54.840 -0.143 0.000 0.896 67 L CB 0.095 41.939 42.059 -0.359 0.000 1.163 67 L HN 0.431 nan 8.230 nan 0.000 0.497 68 D N 0.009 120.377 120.400 -0.054 0.000 2.511 68 D HA 0.251 4.891 4.640 -0.000 0.000 0.276 68 D C -0.877 175.455 176.300 0.054 0.000 1.220 68 D CA -0.246 53.716 54.000 -0.063 0.000 1.077 68 D CB 1.459 42.145 40.800 -0.189 0.000 1.126 68 D HN -0.012 nan 8.370 nan 0.000 0.583 69 W N -1.202 120.066 121.300 -0.053 0.000 3.075 69 W HA 0.514 5.174 4.660 -0.000 0.000 0.334 69 W C -0.223 176.297 176.519 0.001 0.000 1.243 69 W CA -0.760 56.583 57.345 -0.003 0.000 1.170 69 W CB 0.093 29.551 29.460 -0.004 0.000 1.452 69 W HN 0.786 nan 8.180 nan 0.000 0.572 70 G N 1.402 110.394 108.800 0.320 0.000 2.756 70 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.678 70 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.678 70 G C -1.105 173.816 174.900 0.035 0.000 1.349 70 G CA -0.161 45.018 45.100 0.131 0.000 0.847 70 G HN 0.814 nan 8.290 nan 0.000 0.548 71 D N -0.885 119.505 120.400 -0.018 0.000 2.411 71 D HA 0.539 5.179 4.640 -0.000 0.000 0.251 71 D C 0.528 176.786 176.300 -0.071 0.000 1.201 71 D CA -0.451 53.534 54.000 -0.024 0.000 0.996 71 D CB 0.405 41.196 40.800 -0.016 0.000 1.101 71 D HN 0.439 nan 8.370 nan 0.000 0.504 72 W N -0.498 120.927 121.300 0.207 0.000 2.161 72 W HA 0.121 4.781 4.660 -0.000 0.000 0.344 72 W C 2.027 178.566 176.519 0.034 0.000 1.262 72 W CA -0.145 57.270 57.345 0.115 0.000 1.270 72 W CB 0.463 30.000 29.460 0.127 0.000 1.126 72 W HN 0.390 nan 8.180 nan 0.000 0.598 73 T N -1.803 112.900 114.554 0.249 0.000 2.857 73 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 73 T C 0.466 175.214 174.700 0.080 0.000 1.048 73 T CA 0.820 62.984 62.100 0.108 0.000 1.139 73 T CB 0.017 68.921 68.868 0.060 0.000 0.874 73 T HN 0.479 nan 8.240 nan 0.000 0.455 74 Q N 0.179 120.026 119.800 0.079 0.000 2.285 74 Q HA 0.486 4.826 4.340 -0.000 0.000 0.269 74 Q C -1.524 174.462 176.000 -0.024 0.000 1.030 74 Q CA -0.795 55.006 55.803 -0.004 0.000 0.788 74 Q CB 1.786 30.483 28.738 -0.069 0.000 1.266 74 Q HN 0.289 nan 8.270 nan 0.000 0.438 75 K N 1.762 122.158 120.400 -0.007 0.000 2.312 75 K HA 0.496 4.816 4.320 -0.000 0.000 0.236 75 K C -0.714 175.877 176.600 -0.014 0.000 1.079 75 K CA -0.762 55.545 56.287 0.035 0.000 0.900 75 K CB 0.878 33.479 32.500 0.169 0.000 1.297 75 K HN 0.316 nan 8.250 nan 0.000 0.498 76 F N 1.079 121.012 119.950 -0.029 0.000 2.403 76 F HA 0.089 4.616 4.527 -0.000 0.000 0.320 76 F C 1.277 177.087 175.800 0.018 0.000 1.176 76 F CA -0.090 57.914 58.000 0.006 0.000 1.206 76 F CB 0.262 39.275 39.000 0.021 0.000 1.235 76 F HN 0.239 nan 8.300 nan 0.000 0.565 77 H N 0.904 120.088 119.070 0.191 0.000 3.004 77 H HA 0.213 4.768 4.556 -0.000 0.000 0.316 77 H C 1.071 176.463 175.328 0.108 0.000 1.014 77 H CA 1.339 57.452 56.048 0.107 0.000 1.454 77 H CB 0.308 30.116 29.762 0.076 0.000 1.472 77 H HN 0.866 nan 8.280 nan 0.000 0.571 78 G N 2.168 111.057 108.800 0.148 0.000 2.307 78 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.210 78 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.210 78 G C 0.944 175.892 174.900 0.080 0.000 1.005 78 G CA 0.134 45.296 45.100 0.103 0.000 0.634 78 G HN 1.244 nan 8.290 nan 0.000 0.496 79 G N -0.627 108.236 108.800 0.105 0.000 2.192 79 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.193 79 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.193 79 G C 0.271 175.253 174.900 0.136 0.000 0.999 79 G CA 0.996 46.156 45.100 0.100 0.000 0.659 79 G HN 0.923 nan 8.290 nan 0.000 0.503 80 R N 2.092 122.673 120.500 0.134 0.000 2.504 80 R HA 0.206 4.546 4.340 -0.000 0.000 0.291 80 R C -1.786 174.676 176.300 0.270 0.000 0.974 80 R CA -0.452 55.703 56.100 0.091 0.000 1.077 80 R CB 0.328 30.503 30.300 -0.208 0.000 0.926 80 R HN 0.234 nan 8.270 nan 0.000 0.407 81 P HA 0.003 nan 4.420 nan 0.000 0.271 81 P C 0.000 177.438 177.300 0.230 0.000 1.233 81 P CA -0.110 63.244 63.100 0.423 0.000 0.789 81 P CB 0.732 32.849 31.700 0.694 0.000 0.951 82 S N -0.383 115.187 115.700 -0.218 0.000 2.359 82 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 82 S C 0.395 174.614 174.600 -0.636 0.000 1.035 82 S CA 1.107 58.891 58.200 -0.693 0.000 1.018 82 S CB -0.260 62.001 63.200 -1.565 0.000 0.876 82 S HN 0.538 nan 8.310 nan 0.000 0.448 83 W N -0.270 120.825 121.300 -0.342 0.000 3.032 83 W HA 0.614 5.274 4.660 -0.000 0.000 0.335 83 W C 0.076 176.707 176.519 0.186 0.000 1.154 83 W CA -0.868 56.412 57.345 -0.108 0.000 1.204 83 W CB 1.488 30.837 29.460 -0.185 0.000 1.416 83 W HN 0.168 nan 8.180 nan 0.000 0.521 84 G N 1.180 110.206 108.800 0.378 0.000 2.623 84 G HA2 0.113 4.073 3.960 -0.000 0.000 0.290 84 G HA3 0.113 4.073 3.960 -0.000 0.000 0.290 84 G C 0.081 175.163 174.900 0.304 0.000 1.437 84 G CA -0.642 44.701 45.100 0.405 0.000 0.798 84 G HN 0.352 nan 8.290 nan 0.000 0.488 85 N N 0.167 119.078 118.700 0.352 0.000 2.381 85 N HA -0.105 4.635 4.740 -0.000 0.000 0.182 85 N C 1.883 177.552 175.510 0.265 0.000 1.025 85 N CA 1.431 54.664 53.050 0.305 0.000 0.888 85 N CB 0.158 38.834 38.487 0.316 0.000 0.965 85 N HN 0.872 nan 8.380 nan 0.000 0.438 86 E N 0.738 121.090 120.200 0.254 0.000 2.409 86 E HA -0.101 4.249 4.350 -0.000 0.000 0.198 86 E C 1.058 177.775 176.600 0.195 0.000 1.024 86 E CA 1.131 57.650 56.400 0.198 0.000 0.861 86 E CB -0.471 29.330 29.700 0.167 0.000 0.788 86 E HN 0.286 nan 8.360 nan 0.000 0.521 87 T N -2.066 112.634 114.554 0.244 0.000 3.169 87 T HA 0.075 4.425 4.350 -0.000 0.000 0.250 87 T C 0.354 175.232 174.700 0.296 0.000 1.111 87 T CA 0.281 62.555 62.100 0.290 0.000 1.010 87 T CB 0.505 69.582 68.868 0.347 0.000 0.984 87 T HN 0.084 nan 8.240 nan 0.000 0.537 88 T N 0.029 114.708 114.554 0.208 0.000 3.087 88 T HA 0.233 4.583 4.350 -0.000 0.000 0.351 88 T C -0.006 174.804 174.700 0.182 0.000 1.520 88 T CA -0.601 61.557 62.100 0.098 0.000 1.111 88 T CB 1.715 70.451 68.868 -0.220 0.000 1.353 88 T HN -0.026 nan 8.240 nan 0.000 0.481 89 E N 2.397 122.735 120.200 0.231 0.000 2.208 89 E HA 0.072 4.421 4.350 -0.000 0.000 0.193 89 E C 0.801 177.554 176.600 0.255 0.000 0.988 89 E CA 0.469 57.014 56.400 0.241 0.000 0.828 89 E CB 0.047 29.877 29.700 0.218 0.000 0.763 89 E HN 0.567 nan 8.360 nan 0.000 0.478 90 L N 2.208 123.554 121.223 0.206 0.000 2.456 90 L HA 0.091 4.431 4.340 -0.000 0.000 0.272 90 L C 0.761 177.753 176.870 0.203 0.000 1.189 90 L CA 0.216 55.175 54.840 0.197 0.000 0.846 90 L CB 0.287 42.453 42.059 0.178 0.000 1.111 90 L HN -0.152 nan 8.230 nan 0.000 0.475 91 R N 1.201 121.699 120.500 -0.003 0.000 2.803 91 R HA 0.675 5.015 4.340 -0.000 0.000 0.276 91 R C -0.583 175.329 176.300 -0.646 0.000 0.978 91 R CA -0.570 55.247 56.100 -0.473 0.000 0.939 91 R CB 2.217 31.833 30.300 -1.140 0.000 1.179 91 R HN 0.626 nan 8.270 nan 0.000 0.472 92 T N -0.818 113.292 114.554 -0.740 0.000 2.821 92 T HA 0.210 4.560 4.350 -0.000 0.000 0.306 92 T C 0.561 175.102 174.700 -0.265 0.000 1.313 92 T CA -0.517 61.273 62.100 -0.516 0.000 1.012 92 T CB 1.632 69.941 68.868 -0.933 0.000 1.298 92 T HN 0.116 nan 8.240 nan 0.000 0.502 93 V N 1.275 121.161 119.914 -0.047 0.000 2.591 93 V HA 0.215 4.335 4.120 -0.000 0.000 0.249 93 V C 0.438 176.526 176.094 -0.010 0.000 1.053 93 V CA 1.550 63.878 62.300 0.047 0.000 1.068 93 V CB -0.104 31.760 31.823 0.069 0.000 0.689 93 V HN 0.824 nan 8.190 nan 0.000 0.462 94 D N -2.803 117.536 120.400 -0.103 0.000 2.738 94 D HA 0.108 4.748 4.640 -0.000 0.000 0.218 94 D C -0.213 176.049 176.300 -0.064 0.000 1.345 94 D CA -0.569 53.438 54.000 0.011 0.000 0.943 94 D CB 0.689 41.554 40.800 0.107 0.000 1.514 94 D HN 0.098 nan 8.370 nan 0.000 0.585 95 W N 2.252 123.580 121.300 0.046 0.000 2.525 95 W HA 0.008 4.667 4.660 -0.000 0.000 0.259 95 W C 1.524 177.905 176.519 -0.230 0.000 1.253 95 W CA 0.058 57.328 57.345 -0.125 0.000 1.262 95 W CB -0.026 29.276 29.460 -0.264 0.000 1.122 95 W HN 0.396 nan 8.180 nan 0.000 0.607 96 F N 0.324 120.337 119.950 0.105 0.000 2.804 96 F HA 0.075 4.602 4.527 -0.000 0.000 0.303 96 F C 1.825 177.581 175.800 -0.074 0.000 1.154 96 F CA 0.527 58.496 58.000 -0.052 0.000 1.401 96 F CB -0.564 38.291 39.000 -0.242 0.000 1.106 96 F HN -0.195 nan 8.300 nan 0.000 0.568 97 K N -0.491 119.977 120.400 0.113 0.000 2.057 97 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 97 K C 1.092 177.722 176.600 0.049 0.000 1.049 97 K CA 0.643 56.956 56.287 0.044 0.000 0.931 97 K CB -0.404 32.105 32.500 0.016 0.000 0.714 97 K HN 0.302 nan 8.250 nan 0.000 0.440 98 H N 1.354 120.418 119.070 -0.010 0.000 3.119 98 H HA -0.075 4.481 4.556 -0.000 0.000 0.334 98 H C -0.523 174.826 175.328 0.036 0.000 1.042 98 H CA 0.572 56.625 56.048 0.009 0.000 1.354 98 H CB 0.494 30.267 29.762 0.020 0.000 1.285 98 H HN -0.040 nan 8.280 nan 0.000 0.601 99 R N 3.443 123.677 120.500 -0.444 0.000 2.522 99 R HA 0.065 4.405 4.340 -0.000 0.000 0.283 99 R C -1.255 174.889 176.300 -0.260 0.000 1.074 99 R CA -0.887 55.074 56.100 -0.232 0.000 0.925 99 R CB 1.230 31.466 30.300 -0.105 0.000 1.205 99 R HN 0.738 nan 8.270 nan 0.000 0.436 100 D N 4.054 124.370 120.400 -0.140 0.000 2.358 100 D HA 0.131 4.771 4.640 -0.000 0.000 0.258 100 D C -1.455 174.888 176.300 0.072 0.000 1.223 100 D CA -1.874 52.113 54.000 -0.022 0.000 0.886 100 D CB 1.311 42.085 40.800 -0.042 0.000 1.120 100 D HN 0.115 nan 8.370 nan 0.000 0.482 101 P HA -0.084 nan 4.420 nan 0.000 0.221 101 P C 0.893 178.189 177.300 -0.008 0.000 1.145 101 P CA 0.917 64.133 63.100 0.194 0.000 0.795 101 P CB 0.169 31.979 31.700 0.183 0.000 0.775 102 L N -1.643 119.553 121.223 -0.045 0.000 2.628 102 L HA 0.215 4.555 4.340 -0.000 0.000 0.229 102 L C 0.422 177.151 176.870 -0.235 0.000 1.137 102 L CA -0.188 54.589 54.840 -0.105 0.000 0.909 102 L CB -0.550 41.502 42.059 -0.012 0.000 1.137 102 L HN -0.147 nan 8.230 nan 0.000 0.470 103 R N 1.036 121.254 120.500 -0.470 0.000 3.225 103 R HA -0.203 4.137 4.340 -0.000 0.000 0.245 103 R C -0.333 175.635 176.300 -0.553 0.000 0.928 103 R CA 0.429 55.934 56.100 -0.991 0.000 0.632 103 R CB -1.762 28.226 30.300 -0.520 0.000 1.038 103 R HN 0.408 nan 8.270 nan 0.000 0.461 104 R N 1.855 122.163 120.500 -0.320 0.000 2.205 104 R HA 0.163 4.503 4.340 -0.000 0.000 0.342 104 R C 0.574 177.177 176.300 0.505 0.000 1.058 104 R CA -0.425 55.751 56.100 0.126 0.000 0.904 104 R CB 0.496 30.915 30.300 0.198 0.000 1.089 104 R HN 0.309 nan 8.270 nan 0.000 0.471 105 W N 2.147 123.661 121.300 0.356 0.000 2.365 105 W HA 0.224 4.884 4.660 -0.000 0.000 0.410 105 W C 1.289 178.045 176.519 0.395 0.000 1.634 105 W CA -0.884 56.695 57.345 0.391 0.000 1.761 105 W CB -0.447 29.198 29.460 0.308 0.000 1.485 105 W HN 0.486 nan 8.180 nan 0.000 0.706 106 H N 0.857 120.212 119.070 0.476 0.000 2.289 106 H HA -0.206 4.350 4.556 -0.000 0.000 0.296 106 H C 2.113 177.365 175.328 -0.126 0.000 1.091 106 H CA 3.292 59.485 56.048 0.242 0.000 1.274 106 H CB -0.456 29.453 29.762 0.246 0.000 1.364 106 H HN 0.517 nan 8.280 nan 0.000 0.490 107 A N 1.380 123.951 122.820 -0.415 0.000 1.859 107 A HA -0.160 4.159 4.320 -0.000 0.000 0.217 107 A C -0.028 177.213 177.584 -0.570 0.000 1.198 107 A CA 2.144 53.811 52.037 -0.617 0.000 0.629 107 A CB -1.616 16.696 19.000 -1.147 0.000 0.830 107 A HN 0.436 nan 8.150 nan 0.000 0.446 108 P HA -0.177 nan 4.420 nan 0.000 0.216 108 P C 1.445 178.565 177.300 -0.300 0.000 1.150 108 P CA 1.346 64.197 63.100 -0.415 0.000 0.837 108 P CB -0.186 31.294 31.700 -0.367 0.000 0.786 109 Y N 1.196 121.215 120.300 -0.469 0.000 2.070 109 Y HA -0.231 4.319 4.550 -0.000 0.000 0.280 109 Y C 2.103 177.715 175.900 -0.480 0.000 1.148 109 Y CA 1.767 59.526 58.100 -0.569 0.000 1.125 109 Y CB -1.170 36.674 38.460 -1.027 0.000 0.975 109 Y HN -0.189 nan 8.280 nan 0.000 0.492 110 V N -0.610 118.990 119.914 -0.523 0.000 2.594 110 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 110 V C 2.259 178.178 176.094 -0.293 0.000 1.069 110 V CA 2.173 64.212 62.300 -0.434 0.000 1.082 110 V CB -1.007 30.646 31.823 -0.283 0.000 0.680 110 V HN 0.411 nan 8.190 nan 0.000 0.469 111 K N 0.745 120.991 120.400 -0.258 0.000 2.002 111 K HA -0.244 4.076 4.320 -0.000 0.000 0.209 111 K C 1.879 178.385 176.600 -0.157 0.000 1.048 111 K CA 2.323 58.508 56.287 -0.171 0.000 0.930 111 K CB -0.358 32.043 32.500 -0.164 0.000 0.714 111 K HN 0.506 nan 8.250 nan 0.000 0.438 112 D N 0.386 120.662 120.400 -0.208 0.000 2.117 112 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 112 D C 1.780 177.985 176.300 -0.158 0.000 0.987 112 D CA 1.213 55.114 54.000 -0.165 0.000 0.829 112 D CB 0.005 40.696 40.800 -0.181 0.000 0.961 112 D HN 0.229 nan 8.370 nan 0.000 0.460 113 K N 0.184 120.407 120.400 -0.295 0.000 2.097 113 K HA -0.022 4.297 4.320 -0.000 0.000 0.205 113 K C 1.971 178.544 176.600 -0.046 0.000 1.050 113 K CA 0.955 57.108 56.287 -0.223 0.000 0.938 113 K CB -0.006 32.246 32.500 -0.414 0.000 0.718 113 K HN 0.058 nan 8.250 nan 0.000 0.442 114 A N 1.573 124.363 122.820 -0.050 0.000 1.883 114 A HA -0.227 4.092 4.320 -0.000 0.000 0.217 114 A C 1.817 179.474 177.584 0.122 0.000 1.186 114 A CA 1.835 53.915 52.037 0.072 0.000 0.624 114 A CB -0.542 18.472 19.000 0.024 0.000 0.822 114 A HN 0.452 nan 8.150 nan 0.000 0.444 115 E N -0.350 119.883 120.200 0.056 0.000 2.085 115 E HA -0.239 4.110 4.350 -0.000 0.000 0.194 115 E C 2.006 178.695 176.600 0.148 0.000 0.994 115 E CA 1.501 57.944 56.400 0.071 0.000 0.801 115 E CB -0.229 29.483 29.700 0.020 0.000 0.743 115 E HN 0.759 nan 8.360 nan 0.000 0.453 116 E N 0.422 120.715 120.200 0.155 0.000 2.077 116 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 116 E C 1.671 178.469 176.600 0.330 0.000 0.989 116 E CA 0.961 57.491 56.400 0.218 0.000 0.800 116 E CB -0.241 29.564 29.700 0.175 0.000 0.746 116 E HN 0.418 nan 8.360 nan 0.000 0.452 117 W N 1.615 122.955 121.300 0.066 0.000 2.335 117 W HA -0.242 4.418 4.660 -0.000 0.000 0.311 117 W C 1.927 178.497 176.519 0.084 0.000 1.213 117 W CA 0.885 58.270 57.345 0.067 0.000 1.274 117 W CB 0.088 29.565 29.460 0.030 0.000 1.148 117 W HN 0.002 nan 8.180 nan 0.000 0.498 118 R N -0.825 119.741 120.500 0.111 0.000 2.090 118 R HA -0.200 4.140 4.340 -0.000 0.000 0.228 118 R C 2.075 178.411 176.300 0.059 0.000 1.110 118 R CA 1.362 57.428 56.100 -0.056 0.000 0.973 118 R CB -1.287 29.013 30.300 0.000 0.000 0.869 118 R HN 0.276 nan 8.270 nan 0.000 0.440 119 Y N 2.238 122.555 120.300 0.029 0.000 2.352 119 Y HA -0.099 4.451 4.550 -0.000 0.000 0.292 119 Y C 1.998 177.964 175.900 0.109 0.000 1.136 119 Y CA 1.033 59.171 58.100 0.063 0.000 1.227 119 Y CB -0.366 38.148 38.460 0.089 0.000 0.991 119 Y HN -0.103 nan 8.280 nan 0.000 0.545 120 T N 0.042 114.635 114.554 0.066 0.000 2.788 120 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 120 T C 1.698 176.321 174.700 -0.129 0.000 1.044 120 T CA 1.578 63.686 62.100 0.014 0.000 1.139 120 T CB -0.294 68.766 68.868 0.320 0.000 0.867 120 T HN 0.452 nan 8.240 nan 0.000 0.454 121 D N 0.597 120.869 120.400 -0.213 0.000 2.117 121 D HA -0.043 4.597 4.640 -0.000 0.000 0.198 121 D C 2.374 178.566 176.300 -0.179 0.000 0.982 121 D CA 0.877 54.712 54.000 -0.274 0.000 0.828 121 D CB 0.098 40.655 40.800 -0.404 0.000 0.967 121 D HN 0.207 nan 8.370 nan 0.000 0.464 122 R N -0.622 119.816 120.500 -0.104 0.000 2.092 122 R HA -0.110 4.230 4.340 -0.000 0.000 0.231 122 R C 2.270 178.505 176.300 -0.108 0.000 1.119 122 R CA 1.001 57.077 56.100 -0.042 0.000 0.970 122 R CB -0.474 29.891 30.300 0.108 0.000 0.864 122 R HN 0.209 nan 8.270 nan 0.000 0.440 123 F N 0.841 120.558 119.950 -0.388 0.000 2.102 123 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 123 F C 1.582 177.106 175.800 -0.461 0.000 1.105 123 F CA 1.443 59.106 58.000 -0.562 0.000 1.239 123 F CB -0.262 38.034 39.000 -1.174 0.000 0.991 123 F HN -0.086 nan 8.300 nan 0.000 0.474 124 L N 0.121 120.932 121.223 -0.688 0.000 2.083 124 L HA -0.240 4.100 4.340 -0.000 0.000 0.209 124 L C 2.570 179.266 176.870 -0.291 0.000 1.083 124 L CA 1.557 55.957 54.840 -0.733 0.000 0.752 124 L CB -0.948 40.736 42.059 -0.624 0.000 0.899 124 L HN 0.299 nan 8.230 nan 0.000 0.433 125 Q N -0.394 119.291 119.800 -0.192 0.000 2.124 125 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 125 Q C 2.254 178.199 176.000 -0.092 0.000 0.977 125 Q CA 1.495 57.252 55.803 -0.076 0.000 0.850 125 Q CB -0.277 28.420 28.738 -0.069 0.000 0.901 125 Q HN 0.618 nan 8.270 nan 0.000 0.429 126 G N -0.427 108.272 108.800 -0.169 0.000 2.408 126 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.215 126 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.215 126 G C 1.158 175.953 174.900 -0.175 0.000 1.156 126 G CA 0.222 45.234 45.100 -0.148 0.000 0.793 126 G HN 0.349 nan 8.290 nan 0.000 0.535 127 Y N 2.634 122.660 120.300 -0.457 0.000 2.242 127 Y HA -0.183 4.367 4.550 -0.000 0.000 0.291 127 Y C 3.086 178.907 175.900 -0.131 0.000 1.137 127 Y CA 1.946 59.804 58.100 -0.404 0.000 1.181 127 Y CB 0.063 38.063 38.460 -0.766 0.000 0.989 127 Y HN 0.316 nan 8.280 nan 0.000 0.527 128 S N -0.244 115.535 115.700 0.131 0.000 2.377 128 S HA -0.047 4.423 4.470 -0.000 0.000 0.223 128 S C 2.170 176.742 174.600 -0.045 0.000 1.030 128 S CA 0.583 58.842 58.200 0.100 0.000 0.970 128 S CB -0.868 62.442 63.200 0.183 0.000 0.830 128 S HN 0.428 nan 8.310 nan 0.000 0.473 129 A N 1.432 124.220 122.820 -0.052 0.000 2.014 129 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 129 A C 1.856 179.386 177.584 -0.090 0.000 1.163 129 A CA 1.522 53.520 52.037 -0.064 0.000 0.652 129 A CB -0.735 18.234 19.000 -0.052 0.000 0.808 129 A HN 0.521 nan 8.150 nan 0.000 0.449 130 D N -1.283 119.038 120.400 -0.131 0.000 2.348 130 D HA 0.202 4.842 4.640 -0.000 0.000 0.211 130 D C 1.266 177.456 176.300 -0.182 0.000 0.998 130 D CA 1.047 54.959 54.000 -0.147 0.000 0.873 130 D CB -0.142 40.558 40.800 -0.166 0.000 0.925 130 D HN 0.478 nan 8.370 nan 0.000 0.524 131 G N 1.278 109.951 108.800 -0.211 0.000 2.273 131 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.280 131 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.280 131 G C 0.900 175.634 174.900 -0.276 0.000 1.047 131 G CA 0.634 45.610 45.100 -0.206 0.000 0.869 131 G HN 0.430 nan 8.290 nan 0.000 0.502 132 Q N -1.154 118.338 119.800 -0.513 0.000 2.291 132 Q HA 0.035 4.375 4.340 -0.000 0.000 0.205 132 Q C 2.582 178.374 176.000 -0.347 0.000 0.970 132 Q CA 1.040 56.533 55.803 -0.516 0.000 0.876 132 Q CB -0.020 28.237 28.738 -0.802 0.000 0.935 132 Q HN 0.675 nan 8.270 nan 0.000 0.455 133 I N 1.169 121.546 120.570 -0.322 0.000 2.657 133 I HA -0.266 3.904 4.170 -0.000 0.000 0.261 133 I C 1.808 177.938 176.117 0.022 0.000 1.212 133 I CA 1.226 62.535 61.300 0.015 0.000 1.453 133 I CB -0.069 37.979 38.000 0.079 0.000 1.092 133 I HN 0.041 nan 8.210 nan 0.000 0.452 134 R N 0.291 120.769 120.500 -0.037 0.000 2.105 134 R HA -0.092 4.248 4.340 -0.000 0.000 0.239 134 R C 2.015 178.329 176.300 0.023 0.000 1.135 134 R CA 1.411 57.506 56.100 -0.008 0.000 0.967 134 R CB -0.539 29.741 30.300 -0.034 0.000 0.861 134 R HN 0.456 nan 8.270 nan 0.000 0.442 135 A N 0.409 123.242 122.820 0.023 0.000 2.238 135 A HA 0.085 4.405 4.320 -0.000 0.000 0.208 135 A C 0.884 178.523 177.584 0.091 0.000 1.177 135 A CA -0.143 51.920 52.037 0.044 0.000 0.804 135 A CB -0.139 18.875 19.000 0.023 0.000 0.823 135 A HN 0.180 nan 8.150 nan 0.000 0.482 136 M N 1.329 121.008 119.600 0.132 0.000 2.180 136 M HA 0.127 4.607 4.480 -0.000 0.000 0.358 136 M C -0.027 176.402 176.300 0.214 0.000 1.233 136 M CA -0.374 55.047 55.300 0.202 0.000 1.114 136 M CB 0.410 33.166 32.600 0.260 0.000 1.594 136 M HN 0.380 nan 8.290 nan 0.000 0.467 137 N N 5.478 124.340 118.700 0.270 0.000 2.454 137 N HA 0.044 4.783 4.740 -0.000 0.000 0.260 137 N C -2.228 173.455 175.510 0.288 0.000 1.218 137 N CA -0.825 52.397 53.050 0.286 0.000 0.904 137 N CB 1.173 39.903 38.487 0.405 0.000 1.065 137 N HN 0.431 nan 8.380 nan 0.000 0.462 138 P HA -0.036 nan 4.420 nan 0.000 0.216 138 P C 1.092 178.524 177.300 0.220 0.000 1.153 138 P CA 1.308 64.530 63.100 0.203 0.000 0.844 138 P CB 0.213 32.006 31.700 0.155 0.000 0.787 139 T N -1.120 113.571 114.554 0.228 0.000 2.708 139 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 139 T C 1.436 176.312 174.700 0.294 0.000 1.037 139 T CA 1.004 63.246 62.100 0.236 0.000 1.146 139 T CB -1.017 67.997 68.868 0.244 0.000 0.865 139 T HN 0.263 nan 8.240 nan 0.000 0.435 140 W N 2.943 124.283 121.300 0.065 0.000 2.335 140 W HA -0.186 4.474 4.660 -0.000 0.000 0.311 140 W C 2.441 179.084 176.519 0.208 0.000 1.213 140 W CA 1.542 58.874 57.345 -0.021 0.000 1.274 140 W CB -0.418 28.803 29.460 -0.398 0.000 1.148 140 W HN 0.171 nan 8.180 nan 0.000 0.498 141 R N 0.578 121.220 120.500 0.238 0.000 2.070 141 R HA -0.184 4.156 4.340 -0.000 0.000 0.232 141 R C 1.865 178.300 176.300 0.225 0.000 1.138 141 R CA 2.314 58.533 56.100 0.198 0.000 0.936 141 R CB -0.834 29.625 30.300 0.264 0.000 0.839 141 R HN 0.040 nan 8.270 nan 0.000 0.429 142 D N -0.400 120.139 120.400 0.231 0.000 2.224 142 D HA -0.128 4.512 4.640 -0.000 0.000 0.205 142 D C 1.588 177.909 176.300 0.034 0.000 0.965 142 D CA 1.014 55.120 54.000 0.176 0.000 0.852 142 D CB 0.140 41.020 40.800 0.134 0.000 0.947 142 D HN 0.483 nan 8.370 nan 0.000 0.494 143 E N -0.716 119.497 120.200 0.023 0.000 2.110 143 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 143 E C 1.665 178.129 176.600 -0.225 0.000 0.950 143 E CA 0.073 56.400 56.400 -0.122 0.000 0.840 143 E CB 0.189 29.819 29.700 -0.115 0.000 0.809 143 E HN 0.061 nan 8.360 nan 0.000 0.465 144 F N 0.641 120.542 119.950 -0.082 0.000 2.335 144 F HA -0.026 4.501 4.527 -0.000 0.000 0.296 144 F C 2.101 177.870 175.800 -0.052 0.000 1.091 144 F CA 0.298 58.244 58.000 -0.091 0.000 1.399 144 F CB 0.080 38.618 39.000 -0.771 0.000 1.067 144 F HN 0.117 nan 8.300 nan 0.000 0.520 145 I N -0.060 120.465 120.570 -0.074 0.000 2.270 145 I HA -0.220 3.950 4.170 -0.000 0.000 0.239 145 I C 2.305 178.555 176.117 0.222 0.000 1.080 145 I CA 1.131 62.496 61.300 0.109 0.000 1.383 145 I CB -1.500 36.556 38.000 0.093 0.000 1.097 145 I HN 0.237 nan 8.210 nan 0.000 0.420 146 N N 0.974 119.787 118.700 0.189 0.000 2.069 146 N HA -0.237 4.503 4.740 -0.000 0.000 0.191 146 N C 2.160 177.651 175.510 -0.031 0.000 1.031 146 N CA 1.459 54.578 53.050 0.115 0.000 0.852 146 N CB 0.332 38.778 38.487 -0.069 0.000 1.018 146 N HN 0.292 nan 8.380 nan 0.000 0.423 147 R N -0.894 119.523 120.500 -0.139 0.000 2.055 147 R HA -0.041 4.299 4.340 -0.000 0.000 0.221 147 R C 1.972 178.125 176.300 -0.246 0.000 1.154 147 R CA 0.804 56.715 56.100 -0.314 0.000 0.975 147 R CB -0.349 29.568 30.300 -0.638 0.000 0.869 147 R HN 0.237 nan 8.270 nan 0.000 0.437 148 Y N -0.807 119.593 120.300 0.167 0.000 2.243 148 Y HA -0.168 4.382 4.550 -0.000 0.000 0.293 148 Y C 2.271 178.457 175.900 0.476 0.000 1.124 148 Y CA 1.138 59.492 58.100 0.422 0.000 1.159 148 Y CB -0.432 38.302 38.460 0.456 0.000 1.008 148 Y HN 0.292 nan 8.280 nan 0.000 0.527 149 W N 1.072 122.453 121.300 0.134 0.000 2.379 149 W HA -0.133 4.527 4.660 -0.000 0.000 0.307 149 W C 2.160 178.644 176.519 -0.058 0.000 1.200 149 W CA 1.201 58.354 57.345 -0.320 0.000 1.297 149 W CB -0.480 28.716 29.460 -0.440 0.000 1.140 149 W HN 0.169 nan 8.180 nan 0.000 0.507 150 G N 0.916 109.699 108.800 -0.029 0.000 2.491 150 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.218 150 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.218 150 G C 1.619 176.456 174.900 -0.106 0.000 1.180 150 G CA 1.905 46.917 45.100 -0.146 0.000 0.774 150 G HN 0.399 nan 8.290 nan 0.000 0.562 151 A N 0.165 122.999 122.820 0.022 0.000 1.978 151 A HA -0.019 4.300 4.320 -0.000 0.000 0.220 151 A C 2.141 179.645 177.584 -0.134 0.000 1.170 151 A CA 1.617 53.693 52.037 0.064 0.000 0.636 151 A CB -0.567 18.488 19.000 0.091 0.000 0.810 151 A HN 0.445 nan 8.150 nan 0.000 0.448 152 F N 0.922 120.632 119.950 -0.400 0.000 2.408 152 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 152 F C 1.699 177.157 175.800 -0.569 0.000 1.090 152 F CA 1.081 58.804 58.000 -0.461 0.000 1.427 152 F CB -0.218 38.571 39.000 -0.353 0.000 1.070 152 F HN 0.293 nan 8.300 nan 0.000 0.549 153 L N -1.175 119.658 121.223 -0.650 0.000 2.093 153 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 153 L C 1.780 178.114 176.870 -0.893 0.000 1.085 153 L CA 1.796 56.154 54.840 -0.803 0.000 0.755 153 L CB -1.949 39.631 42.059 -0.798 0.000 0.904 153 L HN 0.000 nan 8.230 nan 0.000 0.435 154 F N 0.776 120.190 119.950 -0.893 0.000 2.365 154 F HA -0.086 4.440 4.527 -0.000 0.000 0.300 154 F C 2.572 177.652 175.800 -1.200 0.000 1.090 154 F CA 1.381 58.727 58.000 -1.091 0.000 1.408 154 F CB -0.871 37.116 39.000 -1.689 0.000 1.060 154 F HN 0.396 nan 8.300 nan 0.000 0.534 155 N N 0.757 118.748 118.700 -1.182 0.000 2.109 155 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 155 N C 1.713 176.967 175.510 -0.426 0.000 1.034 155 N CA 1.350 54.007 53.050 -0.655 0.000 0.846 155 N CB -0.057 38.209 38.487 -0.369 0.000 1.010 155 N HN 0.166 nan 8.380 nan 0.000 0.425 156 E N 0.073 119.878 120.200 -0.659 0.000 2.153 156 E HA -0.195 4.154 4.350 -0.000 0.000 0.194 156 E C 1.686 178.129 176.600 -0.262 0.000 0.988 156 E CA 0.644 56.785 56.400 -0.433 0.000 0.811 156 E CB -0.549 28.846 29.700 -0.509 0.000 0.746 156 E HN 0.540 nan 8.360 nan 0.000 0.466 157 Y N 1.266 121.312 120.300 -0.424 0.000 2.242 157 Y HA -0.084 4.466 4.550 -0.000 0.000 0.291 157 Y C 2.333 178.128 175.900 -0.174 0.000 1.137 157 Y CA 1.708 59.629 58.100 -0.298 0.000 1.181 157 Y CB -0.499 37.711 38.460 -0.417 0.000 0.989 157 Y HN 0.010 nan 8.280 nan 0.000 0.527 158 G N 0.260 108.942 108.800 -0.197 0.000 2.404 158 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 158 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.215 158 G C 1.625 176.335 174.900 -0.317 0.000 1.174 158 G CA 1.047 46.023 45.100 -0.206 0.000 0.780 158 G HN 0.433 nan 8.290 nan 0.000 0.537 159 L N -0.184 120.952 121.223 -0.145 0.000 2.265 159 L HA 0.011 4.351 4.340 -0.000 0.000 0.215 159 L C 2.537 179.369 176.870 -0.063 0.000 1.117 159 L CA 0.758 55.551 54.840 -0.079 0.000 0.782 159 L CB -0.438 41.634 42.059 0.022 0.000 0.914 159 L HN 0.316 nan 8.230 nan 0.000 0.441 160 F N 1.449 121.186 119.950 -0.355 0.000 2.084 160 F HA -0.177 4.349 4.527 -0.000 0.000 0.296 160 F C 2.009 177.537 175.800 -0.453 0.000 1.111 160 F CA 1.822 59.576 58.000 -0.410 0.000 1.224 160 F CB -0.607 38.087 39.000 -0.511 0.000 0.991 160 F HN 0.020 nan 8.300 nan 0.000 0.471 161 N N 0.334 118.225 118.700 -1.348 0.000 2.289 161 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 161 N C 1.826 176.625 175.510 -1.184 0.000 1.016 161 N CA 0.897 52.943 53.050 -1.673 0.000 0.872 161 N CB -0.317 36.634 38.487 -2.560 0.000 0.973 161 N HN 0.442 nan 8.380 nan 0.000 0.433 162 A N -0.124 122.229 122.820 -0.779 0.000 2.178 162 A HA -0.125 4.194 4.320 -0.000 0.000 0.218 162 A C 1.067 178.497 177.584 -0.256 0.000 1.157 162 A CA 1.221 53.046 52.037 -0.354 0.000 0.689 162 A CB -0.505 18.352 19.000 -0.239 0.000 0.787 162 A HN 0.359 nan 8.150 nan 0.000 0.465 163 H N -0.705 118.158 119.070 -0.344 0.000 2.553 163 H HA 0.035 4.591 4.556 -0.000 0.000 0.265 163 H C 2.424 177.624 175.328 -0.213 0.000 0.964 163 H CA 0.791 56.728 56.048 -0.185 0.000 1.156 163 H CB 0.085 29.780 29.762 -0.112 0.000 1.411 163 H HN 0.634 nan 8.280 nan 0.000 0.558 164 S N 0.259 115.833 115.700 -0.209 0.000 2.374 164 S HA -0.328 4.142 4.470 -0.000 0.000 0.227 164 S C 2.080 176.626 174.600 -0.089 0.000 1.037 164 S CA 1.756 59.852 58.200 -0.174 0.000 1.024 164 S CB -0.091 62.997 63.200 -0.188 0.000 0.861 164 S HN 0.607 nan 8.310 nan 0.000 0.456 165 Q N 1.061 120.820 119.800 -0.067 0.000 2.123 165 Q HA 0.061 4.401 4.340 -0.000 0.000 0.199 165 Q C 2.249 178.220 176.000 -0.048 0.000 0.966 165 Q CA 1.257 57.034 55.803 -0.044 0.000 0.845 165 Q CB -0.891 27.825 28.738 -0.037 0.000 0.907 165 Q HN 0.701 nan 8.270 nan 0.000 0.439 166 G N 0.316 109.101 108.800 -0.026 0.000 2.432 166 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 166 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 166 G C 1.427 176.211 174.900 -0.193 0.000 1.135 166 G CA 0.738 45.807 45.100 -0.052 0.000 0.767 166 G HN 0.477 nan 8.290 nan 0.000 0.550 167 A N 0.612 123.359 122.820 -0.122 0.000 1.972 167 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 167 A C 2.305 179.812 177.584 -0.128 0.000 1.169 167 A CA 2.054 54.009 52.037 -0.136 0.000 0.635 167 A CB -0.279 18.667 19.000 -0.090 0.000 0.810 167 A HN 0.361 nan 8.150 nan 0.000 0.446 168 R N -0.350 120.084 120.500 -0.110 0.000 2.112 168 R HA 0.041 4.381 4.340 -0.000 0.000 0.216 168 R C 1.417 177.696 176.300 -0.034 0.000 1.080 168 R CA 1.510 57.570 56.100 -0.068 0.000 0.996 168 R CB -0.105 30.158 30.300 -0.062 0.000 0.902 168 R HN 0.384 nan 8.270 nan 0.000 0.449 169 E N 0.534 120.615 120.200 -0.199 0.000 2.415 169 E HA 0.233 4.583 4.350 -0.000 0.000 0.197 169 E C 0.129 176.151 176.600 -0.963 0.000 1.007 169 E CA 0.520 56.717 56.400 -0.338 0.000 0.890 169 E CB 0.187 29.706 29.700 -0.302 0.000 0.891 169 E HN 0.342 nan 8.360 nan 0.000 0.496 170 A N 1.562 123.608 122.820 -1.290 0.000 2.587 170 A HA -0.033 4.287 4.320 -0.000 0.000 0.235 170 A C 0.893 177.667 177.584 -1.350 0.000 1.044 170 A CA 0.320 51.224 52.037 -1.887 0.000 0.754 170 A CB -0.055 18.285 19.000 -1.101 0.000 0.968 170 A HN 0.231 nan 8.150 nan 0.000 0.509 171 L N 2.241 122.686 121.223 -1.296 0.000 2.688 171 L HA 0.183 4.523 4.340 -0.000 0.000 0.234 171 L C 0.577 176.876 176.870 -0.951 0.000 1.192 171 L CA 0.568 54.772 54.840 -1.060 0.000 0.984 171 L CB -1.052 40.340 42.059 -1.112 0.000 1.232 171 L HN 0.831 nan 8.230 nan 0.000 0.465 172 S N -3.706 111.463 115.700 -0.885 0.000 2.565 172 S HA 0.160 4.629 4.470 -0.000 0.000 0.274 172 S C -0.005 174.241 174.600 -0.590 0.000 1.144 172 S CA -0.678 57.004 58.200 -0.864 0.000 0.849 172 S CB 1.331 63.974 63.200 -0.929 0.000 1.103 172 S HN 0.176 nan 8.310 nan 0.000 0.455 173 D N 2.095 122.237 120.400 -0.430 0.000 2.104 173 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 173 D C 2.130 178.280 176.300 -0.250 0.000 0.994 173 D CA 1.904 55.740 54.000 -0.274 0.000 0.830 173 D CB -1.021 39.698 40.800 -0.135 0.000 0.959 173 D HN 0.721 nan 8.370 nan 0.000 0.452 174 V N -0.377 119.417 119.914 -0.200 0.000 2.407 174 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 174 V C 2.508 178.575 176.094 -0.045 0.000 1.055 174 V CA 2.321 64.549 62.300 -0.120 0.000 1.049 174 V CB -1.862 29.916 31.823 -0.076 0.000 0.662 174 V HN 0.483 nan 8.190 nan 0.000 0.455 175 T N -0.520 113.984 114.554 -0.083 0.000 2.812 175 T HA -0.211 4.139 4.350 -0.000 0.000 0.264 175 T C 2.054 176.563 174.700 -0.319 0.000 1.042 175 T CA 1.471 63.496 62.100 -0.124 0.000 1.140 175 T CB -0.515 68.297 68.868 -0.093 0.000 0.870 175 T HN 0.567 nan 8.240 nan 0.000 0.445 176 R N 0.916 121.192 120.500 -0.373 0.000 2.083 176 R HA -0.078 4.262 4.340 -0.000 0.000 0.237 176 R C 2.280 178.310 176.300 -0.451 0.000 1.137 176 R CA 1.758 57.615 56.100 -0.404 0.000 0.951 176 R CB -0.854 29.218 30.300 -0.379 0.000 0.851 176 R HN 0.345 nan 8.270 nan 0.000 0.434 177 V N 0.498 120.134 119.914 -0.464 0.000 2.343 177 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 177 V C 2.351 177.897 176.094 -0.914 0.000 1.051 177 V CA 2.140 64.015 62.300 -0.708 0.000 1.036 177 V CB -0.439 31.067 31.823 -0.528 0.000 0.654 177 V HN 0.402 nan 8.190 nan 0.000 0.451 178 S N -0.148 115.165 115.700 -0.645 0.000 2.356 178 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 178 S C 1.899 175.653 174.600 -1.409 0.000 1.032 178 S CA 1.417 59.105 58.200 -0.853 0.000 1.005 178 S CB -0.404 62.446 63.200 -0.583 0.000 0.867 178 S HN 0.351 nan 8.310 nan 0.000 0.449 179 L N 1.714 122.297 121.223 -1.066 0.000 2.042 179 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 179 L C 2.514 179.230 176.870 -0.256 0.000 1.076 179 L CA 1.879 56.356 54.840 -0.605 0.000 0.749 179 L CB -1.237 40.657 42.059 -0.276 0.000 0.893 179 L HN 0.299 nan 8.230 nan 0.000 0.432 180 A N -1.233 121.369 122.820 -0.363 0.000 1.877 180 A HA -0.227 4.092 4.320 -0.000 0.000 0.216 180 A C 2.292 179.864 177.584 -0.021 0.000 1.186 180 A CA 1.823 53.732 52.037 -0.214 0.000 0.620 180 A CB -1.038 17.742 19.000 -0.366 0.000 0.822 180 A HN 0.464 nan 8.150 nan 0.000 0.443 181 F N -2.155 117.584 119.950 -0.352 0.000 2.407 181 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 181 F C 2.163 177.988 175.800 0.043 0.000 1.097 181 F CA -0.198 57.592 58.000 -0.350 0.000 1.422 181 F CB -0.157 38.479 39.000 -0.607 0.000 1.067 181 F HN 0.356 nan 8.300 nan 0.000 0.539 182 W N 0.554 121.925 121.300 0.117 0.000 2.409 182 W HA 0.051 4.711 4.660 -0.000 0.000 0.299 182 W C 2.502 178.995 176.519 -0.045 0.000 1.203 182 W CA 1.004 58.384 57.345 0.058 0.000 1.298 182 W CB -1.646 27.853 29.460 0.065 0.000 1.127 182 W HN -0.064 nan 8.180 nan 0.000 0.528 183 G N -0.730 108.047 108.800 -0.038 0.000 2.403 183 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 183 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 183 G C 1.451 176.442 174.900 0.151 0.000 1.154 183 G CA 0.413 45.302 45.100 -0.352 0.000 0.784 183 G HN 0.108 nan 8.290 nan 0.000 0.538 184 F N 1.710 121.706 119.950 0.076 0.000 2.186 184 F HA 0.022 4.549 4.527 -0.000 0.000 0.299 184 F C 2.073 177.880 175.800 0.011 0.000 1.090 184 F CA 1.309 59.359 58.000 0.083 0.000 1.307 184 F CB 0.016 39.109 39.000 0.154 0.000 1.019 184 F HN 0.079 nan 8.300 nan 0.000 0.489 185 D N -0.287 120.196 120.400 0.137 0.000 2.219 185 D HA -0.120 4.519 4.640 -0.000 0.000 0.205 185 D C 2.194 178.508 176.300 0.023 0.000 0.970 185 D CA 0.762 54.737 54.000 -0.042 0.000 0.851 185 D CB -0.024 40.751 40.800 -0.041 0.000 0.943 185 D HN 0.103 nan 8.370 nan 0.000 0.488 186 K N 0.303 120.717 120.400 0.025 0.000 2.031 186 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 186 K C 2.074 178.565 176.600 -0.181 0.000 1.049 186 K CA 0.241 56.522 56.287 -0.009 0.000 0.939 186 K CB -0.543 31.973 32.500 0.027 0.000 0.717 186 K HN 0.188 nan 8.250 nan 0.000 0.438 187 I N 2.439 122.788 120.570 -0.369 0.000 2.361 187 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 187 I C 1.873 177.683 176.117 -0.511 0.000 1.133 187 I CA 1.512 62.411 61.300 -0.669 0.000 1.413 187 I CB -0.384 36.831 38.000 -1.309 0.000 1.073 187 I HN 0.125 nan 8.210 nan 0.000 0.424 188 D N 0.627 120.752 120.400 -0.458 0.000 2.092 188 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 188 D C 2.191 178.376 176.300 -0.192 0.000 0.994 188 D CA 1.971 55.759 54.000 -0.354 0.000 0.828 188 D CB -0.285 40.357 40.800 -0.263 0.000 0.963 188 D HN 0.477 nan 8.370 nan 0.000 0.450 189 I N 0.605 121.128 120.570 -0.078 0.000 2.208 189 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 189 I C 2.543 178.538 176.117 -0.203 0.000 1.097 189 I CA 1.121 62.393 61.300 -0.048 0.000 1.363 189 I CB -0.275 37.752 38.000 0.045 0.000 1.051 189 I HN 0.024 nan 8.210 nan 0.000 0.413 190 A N 0.259 122.902 122.820 -0.294 0.000 1.902 190 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 190 A C 2.242 179.582 177.584 -0.406 0.000 1.181 190 A CA 1.596 53.389 52.037 -0.407 0.000 0.623 190 A CB -0.598 18.161 19.000 -0.402 0.000 0.818 190 A HN 0.488 nan 8.150 nan 0.000 0.443 191 Q N -1.255 118.326 119.800 -0.364 0.000 2.167 191 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 191 Q C 2.023 177.846 176.000 -0.295 0.000 0.970 191 Q CA 1.233 56.833 55.803 -0.339 0.000 0.855 191 Q CB -0.241 28.288 28.738 -0.349 0.000 0.911 191 Q HN 0.503 nan 8.270 nan 0.000 0.438 192 M N 0.093 119.537 119.600 -0.261 0.000 2.229 192 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 192 M C 2.043 178.084 176.300 -0.432 0.000 1.063 192 M CA 1.258 56.400 55.300 -0.265 0.000 1.114 192 M CB -0.553 32.009 32.600 -0.063 0.000 1.387 192 M HN 0.266 nan 8.290 nan 0.000 0.420 193 I N -0.265 120.091 120.570 -0.358 0.000 2.252 193 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 193 I C 2.564 178.490 176.117 -0.318 0.000 1.102 193 I CA 1.207 62.276 61.300 -0.385 0.000 1.385 193 I CB -0.356 37.266 38.000 -0.631 0.000 1.064 193 I HN 0.276 nan 8.210 nan 0.000 0.414 194 Q N 1.207 120.821 119.800 -0.310 0.000 2.119 194 Q HA -0.203 4.137 4.340 -0.000 0.000 0.201 194 Q C 2.046 177.960 176.000 -0.144 0.000 0.972 194 Q CA 1.556 57.231 55.803 -0.214 0.000 0.847 194 Q CB -0.451 28.142 28.738 -0.241 0.000 0.903 194 Q HN 0.409 nan 8.270 nan 0.000 0.433 195 L N 0.837 121.947 121.223 -0.187 0.000 2.081 195 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 195 L C 2.184 178.994 176.870 -0.100 0.000 1.080 195 L CA 2.420 57.196 54.840 -0.108 0.000 0.754 195 L CB -0.586 41.411 42.059 -0.103 0.000 0.893 195 L HN 0.474 nan 8.230 nan 0.000 0.433 196 E N -0.784 119.252 120.200 -0.274 0.000 2.072 196 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 196 E C 2.278 178.910 176.600 0.053 0.000 0.985 196 E CA 0.964 57.277 56.400 -0.145 0.000 0.801 196 E CB -0.047 29.528 29.700 -0.210 0.000 0.750 196 E HN 0.504 nan 8.360 nan 0.000 0.452 197 R N -0.325 120.209 120.500 0.056 0.000 2.115 197 R HA -0.037 4.303 4.340 -0.000 0.000 0.230 197 R C 2.463 178.873 176.300 0.184 0.000 1.111 197 R CA 0.931 57.146 56.100 0.191 0.000 0.976 197 R CB -0.307 30.128 30.300 0.224 0.000 0.870 197 R HN 0.227 nan 8.270 nan 0.000 0.445 198 G N 0.859 109.729 108.800 0.117 0.000 2.402 198 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.216 198 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.216 198 G C 1.185 176.159 174.900 0.124 0.000 1.162 198 G CA 0.295 45.465 45.100 0.115 0.000 0.777 198 G HN 0.218 nan 8.290 nan 0.000 0.539 199 F N 1.398 121.336 119.950 -0.019 0.000 2.046 199 F HA -0.031 4.495 4.527 -0.000 0.000 0.297 199 F C 2.535 178.282 175.800 -0.088 0.000 1.123 199 F CA 1.340 59.322 58.000 -0.030 0.000 1.199 199 F CB -0.490 38.503 39.000 -0.011 0.000 0.972 199 F HN 0.032 nan 8.300 nan 0.000 0.474 200 L N -0.029 121.082 121.223 -0.186 0.000 2.137 200 L HA -0.292 4.047 4.340 -0.000 0.000 0.213 200 L C 2.685 179.280 176.870 -0.458 0.000 1.085 200 L CA 1.222 55.742 54.840 -0.534 0.000 0.760 200 L CB -1.167 40.239 42.059 -1.088 0.000 0.893 200 L HN 0.321 nan 8.230 nan 0.000 0.434 201 A N -0.297 122.428 122.820 -0.158 0.000 1.969 201 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 201 A C 2.318 179.882 177.584 -0.034 0.000 1.169 201 A CA 1.448 53.541 52.037 0.093 0.000 0.635 201 A CB -0.231 18.886 19.000 0.195 0.000 0.810 201 A HN 0.341 nan 8.150 nan 0.000 0.445 202 K N -0.458 119.857 120.400 -0.141 0.000 2.167 202 K HA 0.082 4.402 4.320 -0.000 0.000 0.203 202 K C 1.660 178.124 176.600 -0.228 0.000 1.052 202 K CA 1.368 57.557 56.287 -0.163 0.000 0.956 202 K CB -0.140 32.259 32.500 -0.168 0.000 0.735 202 K HN 0.794 nan 8.250 nan 0.000 0.451 203 I N -2.751 117.604 120.570 -0.357 0.000 3.941 203 I HA 0.122 4.292 4.170 -0.000 0.000 0.321 203 I C -0.154 175.861 176.117 -0.170 0.000 1.284 203 I CA -0.119 61.003 61.300 -0.297 0.000 1.226 203 I CB 0.873 38.614 38.000 -0.432 0.000 1.045 203 I HN -0.323 nan 8.210 nan 0.000 0.420 204 V N 3.536 123.366 119.914 -0.141 0.000 2.380 204 V HA 0.459 4.578 4.120 -0.000 0.000 0.286 204 V C -2.449 173.663 176.094 0.030 0.000 1.015 204 V CA -1.461 60.813 62.300 -0.043 0.000 0.834 204 V CB 1.115 32.914 31.823 -0.041 0.000 1.009 204 V HN 0.061 nan 8.190 nan 0.000 0.428 205 P HA 0.325 nan 4.420 nan 0.000 0.268 205 P C 1.036 178.381 177.300 0.074 0.000 1.204 205 P CA 1.137 64.261 63.100 0.040 0.000 0.768 205 P CB 0.906 32.618 31.700 0.019 0.000 0.842 206 G N 2.356 111.200 108.800 0.074 0.000 2.217 206 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.246 206 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.246 206 G C 0.037 174.988 174.900 0.086 0.000 0.990 206 G CA -0.481 44.657 45.100 0.064 0.000 0.627 206 G HN 0.535 nan 8.290 nan 0.000 0.522 207 F N 3.047 122.993 119.950 -0.008 0.000 2.468 207 F HA 0.528 5.055 4.527 -0.000 0.000 0.356 207 F C 0.423 176.217 175.800 -0.010 0.000 1.167 207 F CA -0.768 57.229 58.000 -0.004 0.000 1.135 207 F CB 0.503 39.504 39.000 0.001 0.000 1.197 207 F HN 0.063 nan 8.300 nan 0.000 0.569 208 D N 4.590 124.838 120.400 -0.253 0.000 2.343 208 D HA 0.019 4.659 4.640 -0.000 0.000 0.255 208 D C 0.887 177.082 176.300 -0.175 0.000 1.187 208 D CA -0.027 53.882 54.000 -0.151 0.000 0.875 208 D CB 0.896 41.603 40.800 -0.154 0.000 1.136 208 D HN 0.744 nan 8.370 nan 0.000 0.469 209 E N 1.502 121.713 120.200 0.020 0.000 2.502 209 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 209 E C 0.536 177.135 176.600 -0.001 0.000 1.062 209 E CA -0.395 56.050 56.400 0.075 0.000 0.867 209 E CB 0.122 29.899 29.700 0.129 0.000 0.888 209 E HN 0.211 nan 8.360 nan 0.000 0.510 210 S N 1.151 116.829 115.700 -0.036 0.000 2.558 210 S HA -0.057 4.413 4.470 -0.000 0.000 0.291 210 S C 1.244 175.820 174.600 -0.041 0.000 1.306 210 S CA 0.408 58.584 58.200 -0.039 0.000 1.056 210 S CB 0.869 64.040 63.200 -0.048 0.000 0.836 210 S HN 0.417 nan 8.310 nan 0.000 0.504 211 T N 2.547 117.090 114.554 -0.019 0.000 3.160 211 T HA 0.205 4.555 4.350 -0.000 0.000 0.257 211 T C 1.798 176.508 174.700 0.016 0.000 1.147 211 T CA 0.506 62.619 62.100 0.023 0.000 1.064 211 T CB -0.432 68.480 68.868 0.073 0.000 0.949 211 T HN 0.751 nan 8.240 nan 0.000 0.526 212 A N 1.629 124.432 122.820 -0.029 0.000 1.873 212 A HA -0.044 4.275 4.320 -0.000 0.000 0.218 212 A C 2.517 180.053 177.584 -0.079 0.000 1.193 212 A CA 1.970 53.975 52.037 -0.053 0.000 0.629 212 A CB -1.232 17.734 19.000 -0.056 0.000 0.826 212 A HN 0.430 nan 8.150 nan 0.000 0.447 213 V N 0.384 120.242 119.914 -0.093 0.000 2.261 213 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 213 V C -0.028 175.996 176.094 -0.117 0.000 1.047 213 V CA 2.483 64.712 62.300 -0.117 0.000 1.015 213 V CB -1.585 30.148 31.823 -0.150 0.000 0.642 213 V HN 0.383 nan 8.190 nan 0.000 0.446 214 P HA -0.195 nan 4.420 nan 0.000 0.215 214 P C 1.673 178.896 177.300 -0.128 0.000 1.153 214 P CA 1.547 64.626 63.100 -0.035 0.000 0.853 214 P CB -0.019 31.732 31.700 0.085 0.000 0.788 215 K N -0.364 119.885 120.400 -0.251 0.000 2.097 215 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 215 K C 1.964 178.374 176.600 -0.316 0.000 1.050 215 K CA 1.343 57.239 56.287 -0.652 0.000 0.938 215 K CB -0.535 31.682 32.500 -0.473 0.000 0.718 215 K HN -0.034 nan 8.250 nan 0.000 0.442 216 A N 0.799 123.514 122.820 -0.174 0.000 1.930 216 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 216 A C 1.939 179.479 177.584 -0.074 0.000 1.175 216 A CA 1.648 53.618 52.037 -0.111 0.000 0.627 216 A CB -0.449 18.496 19.000 -0.091 0.000 0.815 216 A HN 0.426 nan 8.150 nan 0.000 0.443 217 E N -0.409 119.754 120.200 -0.061 0.000 2.051 217 E HA -0.195 4.154 4.350 -0.000 0.000 0.192 217 E C 1.836 178.504 176.600 0.114 0.000 0.991 217 E CA 1.457 57.867 56.400 0.016 0.000 0.799 217 E CB -0.458 29.233 29.700 -0.016 0.000 0.748 217 E HN 0.716 nan 8.360 nan 0.000 0.449 218 W N 1.081 122.297 121.300 -0.139 0.000 2.354 218 W HA -0.199 4.461 4.660 -0.000 0.000 0.315 218 W C 1.796 178.262 176.519 -0.088 0.000 1.206 218 W CA 2.760 60.027 57.345 -0.130 0.000 1.290 218 W CB -0.688 28.555 29.460 -0.361 0.000 1.152 218 W HN 0.290 nan 8.180 nan 0.000 0.489 219 T N -1.839 112.643 114.554 -0.119 0.000 3.067 219 T HA -0.023 4.327 4.350 -0.000 0.000 0.261 219 T C 0.851 175.466 174.700 -0.140 0.000 1.110 219 T CA 1.362 63.356 62.100 -0.177 0.000 1.113 219 T CB -0.320 68.501 68.868 -0.078 0.000 0.917 219 T HN 0.138 nan 8.240 nan 0.000 0.499 220 N N -0.175 118.469 118.700 -0.094 0.000 2.067 220 N HA 0.320 5.060 4.740 -0.000 0.000 0.227 220 N C 0.701 176.191 175.510 -0.033 0.000 1.348 220 N CA -0.018 52.993 53.050 -0.065 0.000 0.879 220 N CB 0.934 39.389 38.487 -0.052 0.000 1.109 220 N HN 0.468 nan 8.380 nan 0.000 0.501 221 G N 0.017 108.817 108.800 -0.000 0.000 2.616 221 G HA2 0.099 4.059 3.960 -0.000 0.000 0.268 221 G HA3 0.099 4.059 3.960 -0.000 0.000 0.268 221 G C 0.553 175.480 174.900 0.045 0.000 1.213 221 G CA -0.129 45.002 45.100 0.052 0.000 0.926 221 G HN 0.007 nan 8.290 nan 0.000 0.523 222 E N -0.249 119.984 120.200 0.055 0.000 2.216 222 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 222 E C 2.842 179.462 176.600 0.034 0.000 0.973 222 E CA 0.166 56.584 56.400 0.029 0.000 0.851 222 E CB -0.111 29.598 29.700 0.015 0.000 0.804 222 E HN 0.228 nan 8.360 nan 0.000 0.477 223 V N 0.631 120.570 119.914 0.042 0.000 2.252 223 V HA -0.258 3.861 4.120 -0.000 0.000 0.249 223 V C 1.588 177.678 176.094 -0.006 0.000 1.056 223 V CA 1.777 64.043 62.300 -0.057 0.000 1.022 223 V CB -0.511 31.226 31.823 -0.144 0.000 0.641 223 V HN 0.282 nan 8.190 nan 0.000 0.445 224 Y N -0.672 119.769 120.300 0.234 0.000 2.493 224 Y HA 0.172 4.722 4.550 -0.000 0.000 0.275 224 Y C 1.964 177.807 175.900 -0.095 0.000 1.183 224 Y CA 0.063 58.286 58.100 0.204 0.000 1.258 224 Y CB -0.114 38.540 38.460 0.323 0.000 1.108 224 Y HN 0.160 nan 8.280 nan 0.000 0.521 225 K N 0.303 120.715 120.400 0.020 0.000 1.987 225 K HA -0.214 4.105 4.320 -0.000 0.000 0.216 225 K C 2.140 178.668 176.600 -0.121 0.000 1.051 225 K CA 2.146 58.377 56.287 -0.093 0.000 0.942 225 K CB -0.214 32.254 32.500 -0.053 0.000 0.722 225 K HN 0.142 nan 8.250 nan 0.000 0.444 226 S N 0.277 115.940 115.700 -0.061 0.000 2.382 226 S HA -0.154 4.315 4.470 -0.000 0.000 0.228 226 S C 1.929 176.455 174.600 -0.123 0.000 1.027 226 S CA 1.097 59.253 58.200 -0.073 0.000 0.991 226 S CB -0.316 62.866 63.200 -0.030 0.000 0.823 226 S HN 0.533 nan 8.310 nan 0.000 0.469 227 A N 1.919 124.652 122.820 -0.145 0.000 1.883 227 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 227 A C 2.080 179.590 177.584 -0.122 0.000 1.186 227 A CA 1.845 53.763 52.037 -0.198 0.000 0.624 227 A CB -0.614 18.329 19.000 -0.095 0.000 0.822 227 A HN 0.471 nan 8.150 nan 0.000 0.444 228 R N -0.365 119.919 120.500 -0.361 0.000 2.073 228 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 228 R C 2.039 178.233 176.300 -0.177 0.000 1.134 228 R CA 1.625 57.425 56.100 -0.499 0.000 0.952 228 R CB -0.467 29.217 30.300 -1.026 0.000 0.850 228 R HN 0.509 nan 8.270 nan 0.000 0.433 229 L N 0.304 121.423 121.223 -0.173 0.000 2.079 229 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 229 L C 2.713 179.547 176.870 -0.060 0.000 1.081 229 L CA 1.459 56.240 54.840 -0.097 0.000 0.752 229 L CB -0.551 41.457 42.059 -0.086 0.000 0.896 229 L HN 0.377 nan 8.230 nan 0.000 0.433 230 A N -0.587 122.167 122.820 -0.110 0.000 1.873 230 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 230 A C 2.311 179.751 177.584 -0.240 0.000 1.186 230 A CA 1.531 53.477 52.037 -0.152 0.000 0.616 230 A CB -0.755 18.025 19.000 -0.367 0.000 0.823 230 A HN 0.173 nan 8.150 nan 0.000 0.442 231 V N 0.096 119.874 119.914 -0.227 0.000 2.407 231 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 231 V C 2.387 178.535 176.094 0.090 0.000 1.055 231 V CA 2.236 64.492 62.300 -0.074 0.000 1.049 231 V CB -0.773 31.180 31.823 0.217 0.000 0.662 231 V HN 0.629 nan 8.190 nan 0.000 0.455 232 E N 0.077 120.337 120.200 0.100 0.000 2.110 232 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 232 E C 2.276 178.883 176.600 0.013 0.000 0.988 232 E CA 1.237 57.682 56.400 0.076 0.000 0.804 232 E CB -0.365 29.343 29.700 0.015 0.000 0.745 232 E HN 0.650 nan 8.360 nan 0.000 0.458 233 G N 0.338 109.163 108.800 0.042 0.000 2.453 233 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.215 233 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.215 233 G C 1.499 176.440 174.900 0.069 0.000 1.147 233 G CA 0.004 45.176 45.100 0.121 0.000 0.802 233 G HN 0.080 nan 8.290 nan 0.000 0.535 234 L N -0.869 120.256 121.223 -0.164 0.000 2.093 234 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 234 L C 2.573 179.334 176.870 -0.180 0.000 1.085 234 L CA 0.867 55.418 54.840 -0.482 0.000 0.755 234 L CB -0.210 41.479 42.059 -0.617 0.000 0.904 234 L HN 0.437 nan 8.230 nan 0.000 0.435 235 W N 0.546 121.697 121.300 -0.248 0.000 2.501 235 W HA -0.090 4.570 4.660 -0.000 0.000 0.309 235 W C 2.171 178.564 176.519 -0.211 0.000 1.165 235 W CA 1.047 58.263 57.345 -0.215 0.000 1.381 235 W CB -0.247 29.119 29.460 -0.158 0.000 1.142 235 W HN 0.035 nan 8.180 nan 0.000 0.509 236 Q N 0.027 119.695 119.800 -0.219 0.000 2.319 236 Q HA 0.063 4.403 4.340 -0.000 0.000 0.209 236 Q C 1.195 177.068 176.000 -0.212 0.000 0.884 236 Q CA 0.640 56.209 55.803 -0.391 0.000 0.938 236 Q CB 0.511 28.894 28.738 -0.593 0.000 1.098 236 Q HN 0.528 nan 8.270 nan 0.000 0.517 237 E N 0.034 120.203 120.200 -0.052 0.000 2.498 237 E HA 0.118 4.468 4.350 -0.000 0.000 0.203 237 E C -0.321 176.403 176.600 0.206 0.000 1.013 237 E CA -0.033 56.434 56.400 0.111 0.000 0.927 237 E CB 1.289 31.073 29.700 0.139 0.000 1.012 237 E HN -0.099 nan 8.360 nan 0.000 0.482 238 V N 1.608 121.567 119.914 0.075 0.000 2.347 238 V HA 0.160 4.280 4.120 -0.000 0.000 0.280 238 V C -0.276 175.839 176.094 0.036 0.000 1.021 238 V CA -0.256 62.102 62.300 0.097 0.000 0.847 238 V CB 0.817 32.605 31.823 -0.059 0.000 0.990 238 V HN 0.159 nan 8.190 nan 0.000 0.444 239 F N 0.975 120.929 119.950 0.006 0.000 2.695 239 F HA 0.277 4.804 4.527 -0.000 0.000 0.303 239 F C 1.070 176.900 175.800 0.050 0.000 1.091 239 F CA -0.350 57.666 58.000 0.027 0.000 1.300 239 F CB 0.418 39.435 39.000 0.029 0.000 1.071 239 F HN 0.437 nan 8.300 nan 0.000 0.578 240 D N 0.758 121.256 120.400 0.163 0.000 2.347 240 D HA -0.034 4.606 4.640 -0.000 0.000 0.235 240 D C 1.228 177.518 176.300 -0.018 0.000 1.149 240 D CA -0.510 53.533 54.000 0.072 0.000 0.850 240 D CB 0.539 41.344 40.800 0.009 0.000 1.061 240 D HN 0.319 nan 8.370 nan 0.000 0.487 241 W N 4.313 125.604 121.300 -0.015 0.000 2.421 241 W HA -0.103 4.556 4.660 -0.000 0.000 0.270 241 W C 0.454 176.964 176.519 -0.015 0.000 1.233 241 W CA 0.010 57.326 57.345 -0.048 0.000 1.226 241 W CB -0.681 28.752 29.460 -0.046 0.000 1.121 241 W HN 0.290 nan 8.180 nan 0.000 0.579 242 N N 1.233 119.614 118.700 -0.533 0.000 2.333 242 N HA -0.137 4.603 4.740 -0.000 0.000 0.178 242 N C 1.755 177.067 175.510 -0.329 0.000 1.018 242 N CA 1.337 54.199 53.050 -0.313 0.000 0.882 242 N CB -0.301 38.025 38.487 -0.269 0.000 0.984 242 N HN 0.424 nan 8.380 nan 0.000 0.434 243 E N 0.697 120.417 120.200 -0.799 0.000 2.106 243 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 243 E C 1.848 178.033 176.600 -0.691 0.000 0.984 243 E CA 0.802 56.304 56.400 -1.496 0.000 0.806 243 E CB 0.050 28.757 29.700 -1.655 0.000 0.750 243 E HN 0.065 nan 8.360 nan 0.000 0.458 244 S N -0.095 115.340 115.700 -0.442 0.000 2.351 244 S HA -0.187 4.283 4.470 -0.000 0.000 0.220 244 S C 2.077 176.490 174.600 -0.312 0.000 1.035 244 S CA 1.568 59.550 58.200 -0.363 0.000 1.031 244 S CB -0.399 62.662 63.200 -0.230 0.000 0.928 244 S HN 0.443 nan 8.310 nan 0.000 0.433 245 A N 0.417 123.168 122.820 -0.115 0.000 1.902 245 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 245 A C 2.042 179.633 177.584 0.012 0.000 1.181 245 A CA 1.650 53.745 52.037 0.097 0.000 0.623 245 A CB -1.102 18.202 19.000 0.507 0.000 0.818 245 A HN 0.687 nan 8.150 nan 0.000 0.443 246 F N 1.268 120.995 119.950 -0.372 0.000 2.075 246 F HA -0.147 4.380 4.527 -0.000 0.000 0.297 246 F C 2.562 178.209 175.800 -0.255 0.000 1.113 246 F CA 2.029 59.700 58.000 -0.547 0.000 1.218 246 F CB -0.391 38.239 39.000 -0.617 0.000 0.984 246 F HN 0.190 nan 8.300 nan 0.000 0.472 247 S N -0.094 115.446 115.700 -0.266 0.000 2.368 247 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 247 S C 2.179 176.533 174.600 -0.410 0.000 1.030 247 S CA 1.251 59.226 58.200 -0.376 0.000 0.999 247 S CB -0.587 62.190 63.200 -0.706 0.000 0.844 247 S HN 0.256 nan 8.310 nan 0.000 0.459 248 V N 1.809 121.461 119.914 -0.436 0.000 2.237 248 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 248 V C 2.156 178.049 176.094 -0.335 0.000 1.046 248 V CA 1.689 63.757 62.300 -0.388 0.000 1.007 248 V CB -0.636 30.865 31.823 -0.537 0.000 0.638 248 V HN 0.567 nan 8.190 nan 0.000 0.445 249 H N -0.539 118.422 119.070 -0.181 0.000 2.512 249 H HA 0.254 4.809 4.556 -0.000 0.000 0.279 249 H C 1.940 177.097 175.328 -0.285 0.000 0.999 249 H CA 1.242 57.170 56.048 -0.200 0.000 1.283 249 H CB 0.129 29.717 29.762 -0.289 0.000 1.421 249 H HN 0.471 nan 8.280 nan 0.000 0.554 250 A N 0.381 122.991 122.820 -0.348 0.000 2.430 250 A HA 0.358 4.678 4.320 -0.000 0.000 0.243 250 A C 1.472 178.852 177.584 -0.340 0.000 1.254 250 A CA 0.095 51.837 52.037 -0.492 0.000 0.914 250 A CB 0.455 18.984 19.000 -0.785 0.000 0.998 250 A HN 0.143 nan 8.150 nan 0.000 0.515 251 V N -2.781 116.983 119.914 -0.250 0.000 4.454 251 V HA 0.023 4.143 4.120 -0.000 0.000 0.159 251 V C 1.643 177.653 176.094 -0.141 0.000 1.262 251 V CA 0.599 62.827 62.300 -0.120 0.000 1.223 251 V CB -1.160 30.665 31.823 0.003 0.000 1.452 251 V HN 0.444 nan 8.190 nan 0.000 0.595 252 Y N 1.682 121.893 120.300 -0.148 0.000 2.089 252 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 252 Y C 2.298 178.222 175.900 0.040 0.000 1.139 252 Y CA 2.649 60.715 58.100 -0.056 0.000 1.123 252 Y CB 0.016 38.432 38.460 -0.072 0.000 0.980 252 Y HN 0.452 nan 8.280 nan 0.000 0.493 253 D N -0.264 120.090 120.400 -0.076 0.000 2.312 253 D HA -0.055 4.585 4.640 -0.000 0.000 0.211 253 D C 1.823 178.183 176.300 0.099 0.000 0.964 253 D CA 0.949 54.947 54.000 -0.004 0.000 0.877 253 D CB -0.095 40.822 40.800 0.194 0.000 0.924 253 D HN 0.438 nan 8.370 nan 0.000 0.515 254 A N -0.668 122.170 122.820 0.031 0.000 2.021 254 A HA 0.125 4.445 4.320 -0.000 0.000 0.216 254 A C 1.953 179.475 177.584 -0.102 0.000 1.163 254 A CA 0.514 52.584 52.037 0.055 0.000 0.676 254 A CB -0.081 18.798 19.000 -0.201 0.000 0.818 254 A HN 0.292 nan 8.150 nan 0.000 0.453 255 L N -3.162 117.920 121.223 -0.235 0.000 2.471 255 L HA 0.204 4.544 4.340 -0.000 0.000 0.186 255 L C 2.232 179.034 176.870 -0.113 0.000 1.191 255 L CA 0.583 55.278 54.840 -0.241 0.000 0.835 255 L CB -0.791 41.006 42.059 -0.436 0.000 1.092 255 L HN 0.352 nan 8.230 nan 0.000 0.495 256 F N 1.412 121.187 119.950 -0.292 0.000 2.046 256 F HA -0.128 4.398 4.527 -0.000 0.000 0.297 256 F C 2.197 177.894 175.800 -0.170 0.000 1.123 256 F CA 1.865 59.716 58.000 -0.250 0.000 1.199 256 F CB -0.763 37.973 39.000 -0.440 0.000 0.972 256 F HN 0.034 nan 8.300 nan 0.000 0.474 257 G N -0.302 108.392 108.800 -0.178 0.000 2.476 257 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.218 257 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.218 257 G C 1.538 176.340 174.900 -0.162 0.000 1.164 257 G CA 0.847 45.914 45.100 -0.055 0.000 0.768 257 G HN 0.370 nan 8.290 nan 0.000 0.560 258 Q N -0.596 119.070 119.800 -0.223 0.000 2.079 258 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 258 Q C 2.255 178.152 176.000 -0.171 0.000 0.974 258 Q CA 0.804 56.441 55.803 -0.277 0.000 0.840 258 Q CB -0.449 28.112 28.738 -0.295 0.000 0.898 258 Q HN 0.544 nan 8.270 nan 0.000 0.430 259 F N 0.942 120.730 119.950 -0.269 0.000 2.075 259 F HA -0.205 4.321 4.527 -0.000 0.000 0.297 259 F C 2.196 177.847 175.800 -0.248 0.000 1.113 259 F CA 1.065 58.936 58.000 -0.216 0.000 1.218 259 F CB -0.403 38.465 39.000 -0.219 0.000 0.984 259 F HN -0.194 nan 8.300 nan 0.000 0.472 260 V N 1.060 120.602 119.914 -0.619 0.000 2.287 260 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 260 V C 2.550 178.499 176.094 -0.243 0.000 1.053 260 V CA 2.396 64.293 62.300 -0.672 0.000 1.027 260 V CB -0.728 30.470 31.823 -1.043 0.000 0.646 260 V HN 0.285 nan 8.190 nan 0.000 0.447 261 R N -0.665 119.683 120.500 -0.253 0.000 2.075 261 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 261 R C 2.550 178.803 176.300 -0.078 0.000 1.126 261 R CA 1.531 57.587 56.100 -0.075 0.000 0.963 261 R CB -0.242 30.062 30.300 0.007 0.000 0.858 261 R HN 0.398 nan 8.270 nan 0.000 0.435 262 R N 0.258 120.672 120.500 -0.144 0.000 2.105 262 R HA -0.006 4.334 4.340 -0.000 0.000 0.214 262 R C 1.349 177.557 176.300 -0.154 0.000 1.091 262 R CA 0.647 56.672 56.100 -0.125 0.000 1.007 262 R CB 0.440 30.676 30.300 -0.107 0.000 0.912 262 R HN 0.020 nan 8.270 nan 0.000 0.450 263 E N -0.585 119.453 120.200 -0.270 0.000 2.478 263 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 263 E C 0.677 177.074 176.600 -0.338 0.000 1.045 263 E CA 0.430 56.647 56.400 -0.305 0.000 0.868 263 E CB 0.258 29.770 29.700 -0.314 0.000 0.885 263 E HN 0.258 nan 8.360 nan 0.000 0.505 264 F N -0.861 118.800 119.950 -0.482 0.000 2.432 264 F HA 0.132 4.659 4.527 -0.000 0.000 0.247 264 F C 1.622 177.251 175.800 -0.284 0.000 0.972 264 F CA 0.057 57.823 58.000 -0.391 0.000 1.083 264 F CB -0.400 38.310 39.000 -0.483 0.000 1.285 264 F HN -0.193 nan 8.300 nan 0.000 0.693 265 F N 1.148 121.205 119.950 0.177 0.000 2.102 265 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 265 F C 2.570 178.306 175.800 -0.106 0.000 1.105 265 F CA 1.750 59.794 58.000 0.072 0.000 1.239 265 F CB -0.815 38.109 39.000 -0.127 0.000 0.991 265 F HN 0.154 nan 8.300 nan 0.000 0.474 266 Q N 0.642 120.450 119.800 0.012 0.000 2.167 266 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 266 Q C 2.201 178.143 176.000 -0.097 0.000 0.970 266 Q CA 1.487 57.256 55.803 -0.057 0.000 0.855 266 Q CB -0.178 28.518 28.738 -0.071 0.000 0.911 266 Q HN 0.306 nan 8.270 nan 0.000 0.438 267 R N -0.984 119.432 120.500 -0.141 0.000 2.066 267 R HA 0.072 4.412 4.340 -0.000 0.000 0.224 267 R C 1.966 178.118 176.300 -0.246 0.000 1.122 267 R CA 1.031 57.027 56.100 -0.174 0.000 0.974 267 R CB -0.004 30.195 30.300 -0.168 0.000 0.871 267 R HN 0.330 nan 8.270 nan 0.000 0.435 268 L N -0.150 120.865 121.223 -0.346 0.000 2.162 268 L HA 0.128 4.468 4.340 -0.000 0.000 0.205 268 L C 2.629 179.187 176.870 -0.520 0.000 1.086 268 L CA 0.704 55.269 54.840 -0.458 0.000 0.778 268 L CB -0.527 41.162 42.059 -0.616 0.000 0.928 268 L HN 0.230 nan 8.230 nan 0.000 0.446 269 A N 1.238 123.815 122.820 -0.405 0.000 1.915 269 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 269 A C -0.049 177.348 177.584 -0.311 0.000 1.198 269 A CA 2.271 54.094 52.037 -0.356 0.000 0.647 269 A CB -1.959 17.113 19.000 0.120 0.000 0.825 269 A HN 0.276 nan 8.150 nan 0.000 0.456 270 P HA -0.140 nan 4.420 nan 0.000 0.218 270 P C 1.189 178.322 177.300 -0.277 0.000 1.148 270 P CA 1.190 64.183 63.100 -0.177 0.000 0.822 270 P CB -0.147 31.467 31.700 -0.143 0.000 0.784 271 R N -1.893 118.341 120.500 -0.445 0.000 2.328 271 R HA 0.001 4.341 4.340 -0.000 0.000 0.207 271 R C 0.632 176.385 176.300 -0.912 0.000 1.056 271 R CA 0.827 56.532 56.100 -0.657 0.000 1.016 271 R CB -0.515 29.294 30.300 -0.819 0.000 0.872 271 R HN 0.307 nan 8.270 nan 0.000 0.471 272 F N -0.946 118.721 119.950 -0.471 0.000 2.735 272 F HA 0.295 4.822 4.527 -0.000 0.000 0.308 272 F C 1.229 176.918 175.800 -0.184 0.000 1.112 272 F CA -0.050 57.717 58.000 -0.388 0.000 1.235 272 F CB 1.303 39.869 39.000 -0.723 0.000 1.027 272 F HN 0.059 nan 8.300 nan 0.000 0.528 273 G N 1.012 109.785 108.800 -0.044 0.000 2.160 273 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.251 273 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.251 273 G C -0.291 174.677 174.900 0.114 0.000 1.008 273 G CA 0.266 45.386 45.100 0.033 0.000 0.724 273 G HN 0.344 nan 8.290 nan 0.000 0.514 274 D N 0.133 120.591 120.400 0.096 0.000 2.456 274 D HA 0.357 4.997 4.640 -0.000 0.000 0.219 274 D C 1.016 177.420 176.300 0.173 0.000 1.126 274 D CA -0.693 53.431 54.000 0.207 0.000 0.890 274 D CB 0.025 41.009 40.800 0.305 0.000 1.025 274 D HN 0.086 nan 8.370 nan 0.000 0.511 275 N N 3.140 121.977 118.700 0.228 0.000 2.236 275 N HA -0.011 4.729 4.740 -0.000 0.000 0.196 275 N C 1.334 176.972 175.510 0.214 0.000 1.114 275 N CA -0.143 53.032 53.050 0.208 0.000 0.859 275 N CB 0.609 39.243 38.487 0.246 0.000 0.982 275 N HN 0.378 nan 8.380 nan 0.000 0.493 276 L N 0.944 122.278 121.223 0.185 0.000 2.049 276 L HA 0.040 4.380 4.340 -0.000 0.000 0.203 276 L C 1.913 178.913 176.870 0.215 0.000 1.074 276 L CA 1.836 56.711 54.840 0.059 0.000 0.749 276 L CB -1.060 40.966 42.059 -0.055 0.000 0.907 276 L HN -0.037 nan 8.230 nan 0.000 0.439 277 T N 0.567 115.257 114.554 0.226 0.000 2.746 277 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 277 T C -0.589 174.174 174.700 0.105 0.000 1.039 277 T CA 1.763 63.974 62.100 0.185 0.000 1.142 277 T CB -1.144 67.728 68.868 0.007 0.000 0.866 277 T HN 0.291 nan 8.240 nan 0.000 0.444 278 P HA -0.038 nan 4.420 nan 0.000 0.219 278 P C 1.197 178.445 177.300 -0.087 0.000 1.146 278 P CA 0.585 63.672 63.100 -0.022 0.000 0.808 278 P CB -0.174 31.522 31.700 -0.007 0.000 0.779 279 F N -0.486 119.307 119.950 -0.262 0.000 2.095 279 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 279 F C 1.774 177.219 175.800 -0.591 0.000 1.104 279 F CA 1.721 59.364 58.000 -0.595 0.000 1.232 279 F CB -0.775 37.550 39.000 -1.124 0.000 0.987 279 F HN -0.182 nan 8.300 nan 0.000 0.475 280 F N -0.030 119.825 119.950 -0.158 0.000 2.293 280 F HA -0.017 4.510 4.527 -0.000 0.000 0.297 280 F C 2.300 178.006 175.800 -0.158 0.000 1.089 280 F CA 0.820 58.726 58.000 -0.156 0.000 1.377 280 F CB -0.613 38.446 39.000 0.100 0.000 1.051 280 F HN -0.106 nan 8.300 nan 0.000 0.511 281 I N 0.248 120.860 120.570 0.070 0.000 2.423 281 I HA -0.306 3.864 4.170 -0.000 0.000 0.254 281 I C 1.953 178.009 176.117 -0.102 0.000 1.151 281 I CA 0.905 62.218 61.300 0.021 0.000 1.421 281 I CB -0.440 37.525 38.000 -0.059 0.000 1.079 281 I HN 0.209 nan 8.210 nan 0.000 0.431 282 N N 0.671 119.234 118.700 -0.229 0.000 2.142 282 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 282 N C 1.841 177.157 175.510 -0.323 0.000 1.023 282 N CA 1.259 54.145 53.050 -0.272 0.000 0.852 282 N CB -0.211 38.051 38.487 -0.374 0.000 0.998 282 N HN 0.481 nan 8.380 nan 0.000 0.424 283 Q N 0.503 120.033 119.800 -0.451 0.000 2.050 283 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 283 Q C 2.120 177.623 176.000 -0.828 0.000 0.980 283 Q CA 1.639 57.044 55.803 -0.663 0.000 0.840 283 Q CB -0.174 28.201 28.738 -0.605 0.000 0.898 283 Q HN 0.375 nan 8.270 nan 0.000 0.424 284 A N 0.685 123.261 122.820 -0.405 0.000 1.940 284 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 284 A C 2.010 179.609 177.584 0.025 0.000 1.176 284 A CA 1.348 53.303 52.037 -0.136 0.000 0.631 284 A CB -0.311 18.753 19.000 0.106 0.000 0.814 284 A HN 0.254 nan 8.150 nan 0.000 0.446 285 Q N -0.722 119.072 119.800 -0.010 0.000 2.137 285 Q HA -0.058 4.282 4.340 -0.000 0.000 0.198 285 Q C 2.154 178.232 176.000 0.130 0.000 0.960 285 Q CA 1.788 57.644 55.803 0.088 0.000 0.847 285 Q CB -1.066 27.680 28.738 0.014 0.000 0.915 285 Q HN 0.668 nan 8.270 nan 0.000 0.448 286 T N 0.775 115.332 114.554 0.004 0.000 2.746 286 T HA -0.113 4.236 4.350 -0.000 0.000 0.267 286 T C 1.776 176.617 174.700 0.235 0.000 1.039 286 T CA 1.160 63.299 62.100 0.065 0.000 1.142 286 T CB -0.393 68.461 68.868 -0.024 0.000 0.866 286 T HN 0.385 nan 8.240 nan 0.000 0.444 287 Y N -0.206 120.164 120.300 0.116 0.000 2.163 287 Y HA -0.081 4.468 4.550 -0.000 0.000 0.288 287 Y C 2.323 178.310 175.900 0.145 0.000 1.136 287 Y CA 0.477 58.654 58.100 0.128 0.000 1.147 287 Y CB -0.397 38.140 38.460 0.129 0.000 0.987 287 Y HN 0.124 nan 8.280 nan 0.000 0.509 288 F N 1.617 121.707 119.950 0.232 0.000 2.091 288 F HA -0.310 4.217 4.527 -0.000 0.000 0.299 288 F C 2.376 178.259 175.800 0.139 0.000 1.103 288 F CA 1.653 59.756 58.000 0.171 0.000 1.228 288 F CB -0.294 38.797 39.000 0.152 0.000 0.984 288 F HN -0.001 nan 8.300 nan 0.000 0.477 289 Q N 0.229 120.217 119.800 0.314 0.000 2.224 289 Q HA -0.110 4.230 4.340 -0.000 0.000 0.203 289 Q C 2.430 178.482 176.000 0.087 0.000 0.970 289 Q CA 1.453 57.379 55.803 0.204 0.000 0.865 289 Q CB -0.371 28.497 28.738 0.218 0.000 0.922 289 Q HN 0.557 nan 8.270 nan 0.000 0.445 290 I N 0.068 120.702 120.570 0.106 0.000 2.406 290 I HA -0.154 4.015 4.170 -0.000 0.000 0.249 290 I C 2.130 178.281 176.117 0.057 0.000 1.122 290 I CA 0.734 62.097 61.300 0.106 0.000 1.431 290 I CB -0.175 37.922 38.000 0.161 0.000 1.087 290 I HN 0.025 nan 8.210 nan 0.000 0.424 291 A N 0.569 123.348 122.820 -0.068 0.000 1.968 291 A HA -0.219 4.100 4.320 -0.000 0.000 0.217 291 A C 2.330 179.651 177.584 -0.438 0.000 1.169 291 A CA 1.461 53.292 52.037 -0.344 0.000 0.638 291 A CB -0.422 18.215 19.000 -0.605 0.000 0.812 291 A HN 0.305 nan 8.150 nan 0.000 0.446 292 K N -0.227 119.971 120.400 -0.338 0.000 2.063 292 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 292 K C 2.146 178.699 176.600 -0.079 0.000 1.048 292 K CA 1.875 58.032 56.287 -0.216 0.000 0.928 292 K CB -0.203 32.234 32.500 -0.106 0.000 0.713 292 K HN 0.645 nan 8.250 nan 0.000 0.442 293 Q N -0.899 118.900 119.800 -0.001 0.000 2.119 293 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 293 Q C 2.129 178.223 176.000 0.156 0.000 0.972 293 Q CA 1.331 57.183 55.803 0.082 0.000 0.847 293 Q CB -0.058 28.742 28.738 0.103 0.000 0.903 293 Q HN 0.521 nan 8.270 nan 0.000 0.433 294 G N 0.078 109.005 108.800 0.212 0.000 2.394 294 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.215 294 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.215 294 G C 1.496 176.634 174.900 0.396 0.000 1.165 294 G CA 0.497 45.893 45.100 0.492 0.000 0.784 294 G HN 0.179 nan 8.290 nan 0.000 0.535 295 V N 0.591 120.493 119.914 -0.021 0.000 2.407 295 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 295 V C 2.863 178.945 176.094 -0.021 0.000 1.055 295 V CA 2.096 64.327 62.300 -0.115 0.000 1.049 295 V CB -0.481 31.141 31.823 -0.336 0.000 0.662 295 V HN 0.419 nan 8.190 nan 0.000 0.455 296 Q N -0.573 119.217 119.800 -0.018 0.000 2.172 296 Q HA -0.221 4.119 4.340 -0.000 0.000 0.200 296 Q C 2.007 178.048 176.000 0.068 0.000 0.964 296 Q CA 1.752 57.553 55.803 -0.004 0.000 0.855 296 Q CB -0.151 28.693 28.738 0.177 0.000 0.918 296 Q HN 0.732 nan 8.270 nan 0.000 0.444 297 D N 0.148 120.629 120.400 0.134 0.000 2.123 297 D HA -0.158 4.481 4.640 -0.000 0.000 0.200 297 D C 1.703 178.070 176.300 0.111 0.000 0.976 297 D CA 0.547 54.662 54.000 0.191 0.000 0.831 297 D CB 0.124 41.113 40.800 0.315 0.000 0.974 297 D HN 0.089 nan 8.370 nan 0.000 0.469 298 L N -0.512 120.670 121.223 -0.069 0.000 2.005 298 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 298 L C 1.716 178.324 176.870 -0.436 0.000 1.072 298 L CA 1.713 56.315 54.840 -0.397 0.000 0.744 298 L CB -0.969 40.613 42.059 -0.795 0.000 0.895 298 L HN 0.199 nan 8.230 nan 0.000 0.433 299 Y N -2.291 117.967 120.300 -0.069 0.000 2.337 299 Y HA -0.120 4.430 4.550 -0.000 0.000 0.293 299 Y C 1.947 177.829 175.900 -0.030 0.000 1.123 299 Y CA 1.570 59.610 58.100 -0.100 0.000 1.201 299 Y CB -0.236 38.165 38.460 -0.097 0.000 1.011 299 Y HN 0.200 nan 8.280 nan 0.000 0.545 300 Y N -1.551 118.889 120.300 0.233 0.000 2.284 300 Y HA -0.056 4.494 4.550 -0.000 0.000 0.293 300 Y C 2.380 178.337 175.900 0.095 0.000 1.140 300 Y CA 0.351 58.546 58.100 0.158 0.000 1.153 300 Y CB -0.395 38.150 38.460 0.143 0.000 1.114 300 Y HN 0.001 nan 8.280 nan 0.000 0.521 301 N N 0.007 118.846 118.700 0.231 0.000 2.142 301 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 301 N C 1.441 177.003 175.510 0.087 0.000 1.023 301 N CA 1.582 54.718 53.050 0.142 0.000 0.852 301 N CB -0.070 38.493 38.487 0.128 0.000 0.998 301 N HN 0.279 nan 8.380 nan 0.000 0.424 302 C N 0.013 119.348 119.300 0.059 0.000 2.668 302 C HA 0.184 4.644 4.460 -0.000 0.000 0.283 302 C C 2.706 177.688 174.990 -0.013 0.000 1.317 302 C CA -0.136 58.889 59.018 0.011 0.000 1.696 302 C CB -1.106 26.628 27.740 -0.009 0.000 2.138 302 C HN 0.417 nan 8.230 nan 0.000 0.520 303 L N 1.203 122.413 121.223 -0.021 0.000 2.049 303 L HA 0.095 4.435 4.340 -0.000 0.000 0.203 303 L C 2.824 179.732 176.870 0.064 0.000 1.074 303 L CA 1.785 56.617 54.840 -0.013 0.000 0.749 303 L CB -1.342 40.716 42.059 -0.001 0.000 0.907 303 L HN 0.501 nan 8.230 nan 0.000 0.439 304 G N -0.659 108.220 108.800 0.132 0.000 2.470 304 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.220 304 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.220 304 G C 0.766 175.738 174.900 0.119 0.000 1.121 304 G CA 0.786 45.981 45.100 0.159 0.000 0.766 304 G HN 0.306 nan 8.290 nan 0.000 0.553 305 D N 0.018 120.482 120.400 0.106 0.000 2.440 305 D HA 0.091 4.731 4.640 -0.000 0.000 0.216 305 D C 0.205 176.537 176.300 0.054 0.000 1.150 305 D CA -0.408 53.637 54.000 0.075 0.000 0.832 305 D CB 0.211 41.056 40.800 0.076 0.000 0.992 305 D HN 0.232 nan 8.370 nan 0.000 0.502 306 D N 2.251 122.687 120.400 0.059 0.000 2.533 306 D HA -0.064 4.576 4.640 -0.000 0.000 0.236 306 D C -1.130 175.196 176.300 0.042 0.000 1.137 306 D CA -0.894 53.139 54.000 0.055 0.000 0.867 306 D CB 1.841 42.695 40.800 0.091 0.000 1.170 306 D HN 0.005 nan 8.370 nan 0.000 0.474 307 P HA -0.141 nan 4.420 nan 0.000 0.219 307 P C 0.841 178.100 177.300 -0.068 0.000 1.146 307 P CA 1.160 64.251 63.100 -0.015 0.000 0.808 307 P CB 0.436 32.128 31.700 -0.013 0.000 0.779 308 E N -1.900 118.242 120.200 -0.098 0.000 2.330 308 E HA 0.097 4.447 4.350 -0.000 0.000 0.200 308 E C 0.600 176.838 176.600 -0.604 0.000 0.922 308 E CA 0.218 56.392 56.400 -0.377 0.000 0.935 308 E CB 0.309 29.705 29.700 -0.506 0.000 0.917 308 E HN 0.222 nan 8.360 nan 0.000 0.491 309 F N -0.300 119.649 119.950 -0.002 0.000 2.764 309 F HA 0.224 4.751 4.527 -0.000 0.000 0.310 309 F C 1.747 177.594 175.800 0.079 0.000 1.124 309 F CA -0.229 57.801 58.000 0.051 0.000 1.252 309 F CB 0.585 39.619 39.000 0.056 0.000 1.010 309 F HN -0.112 nan 8.300 nan 0.000 0.518 310 S N 0.889 116.672 115.700 0.139 0.000 2.359 310 S HA -0.297 4.173 4.470 -0.000 0.000 0.223 310 S C 2.079 176.731 174.600 0.088 0.000 1.039 310 S CA 2.602 60.860 58.200 0.097 0.000 1.042 310 S CB -0.283 62.948 63.200 0.052 0.000 0.915 310 S HN 0.511 nan 8.310 nan 0.000 0.439 311 D N -1.033 119.414 120.400 0.079 0.000 2.117 311 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 311 D C 1.858 178.209 176.300 0.085 0.000 0.982 311 D CA 1.443 55.481 54.000 0.064 0.000 0.828 311 D CB -0.460 40.370 40.800 0.050 0.000 0.967 311 D HN 0.631 nan 8.370 nan 0.000 0.464 312 Y N 1.049 121.373 120.300 0.040 0.000 2.145 312 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 312 Y C 1.930 177.818 175.900 -0.020 0.000 1.145 312 Y CA 1.889 60.015 58.100 0.043 0.000 1.148 312 Y CB -0.557 37.995 38.460 0.154 0.000 0.981 312 Y HN -0.040 nan 8.280 nan 0.000 0.507 313 N N 0.586 119.255 118.700 -0.052 0.000 2.120 313 N HA -0.163 4.576 4.740 -0.000 0.000 0.188 313 N C 1.894 177.232 175.510 -0.286 0.000 1.024 313 N CA 1.733 54.641 53.050 -0.238 0.000 0.852 313 N CB -0.427 38.046 38.487 -0.024 0.000 1.003 313 N HN 0.458 nan 8.380 nan 0.000 0.424 314 R N 0.039 120.460 120.500 -0.131 0.000 2.120 314 R HA -0.021 4.319 4.340 -0.000 0.000 0.234 314 R C 1.965 178.175 176.300 -0.151 0.000 1.123 314 R CA 1.325 57.367 56.100 -0.097 0.000 0.975 314 R CB -0.433 29.860 30.300 -0.011 0.000 0.866 314 R HN 0.225 nan 8.270 nan 0.000 0.446 315 T N 0.580 115.017 114.554 -0.194 0.000 2.777 315 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 315 T C 1.989 176.493 174.700 -0.328 0.000 1.040 315 T CA 1.169 63.155 62.100 -0.191 0.000 1.141 315 T CB -0.062 68.706 68.868 -0.167 0.000 0.868 315 T HN -0.000 nan 8.240 nan 0.000 0.444 316 V N 1.516 121.089 119.914 -0.567 0.000 2.307 316 V HA -0.117 4.003 4.120 -0.000 0.000 0.245 316 V C 2.444 177.930 176.094 -1.013 0.000 1.045 316 V CA 1.565 63.357 62.300 -0.846 0.000 1.024 316 V CB -0.547 30.616 31.823 -1.101 0.000 0.651 316 V HN 0.487 nan 8.190 nan 0.000 0.449 317 M N -0.932 118.175 119.600 -0.821 0.000 2.319 317 M HA -0.115 4.365 4.480 -0.000 0.000 0.265 317 M C 2.388 178.562 176.300 -0.211 0.000 1.068 317 M CA 1.393 56.235 55.300 -0.763 0.000 1.118 317 M CB -0.361 31.760 32.600 -0.797 0.000 1.395 317 M HN 0.185 nan 8.290 nan 0.000 0.435 318 R N 0.527 120.961 120.500 -0.110 0.000 2.073 318 R HA -0.120 4.220 4.340 -0.000 0.000 0.229 318 R C 2.162 178.552 176.300 0.149 0.000 1.120 318 R CA 1.157 57.337 56.100 0.133 0.000 0.967 318 R CB -0.180 30.210 30.300 0.149 0.000 0.862 318 R HN 0.361 nan 8.270 nan 0.000 0.436 319 N N 0.339 119.036 118.700 -0.005 0.000 2.058 319 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 319 N C 1.466 177.110 175.510 0.223 0.000 1.037 319 N CA 1.436 54.516 53.050 0.050 0.000 0.848 319 N CB -0.215 38.216 38.487 -0.094 0.000 1.021 319 N HN 0.254 nan 8.380 nan 0.000 0.422 320 W N 1.490 122.855 121.300 0.109 0.000 2.338 320 W HA -0.045 4.615 4.660 -0.000 0.000 0.304 320 W C 2.495 179.223 176.519 0.348 0.000 1.212 320 W CA 1.042 58.540 57.345 0.255 0.000 1.264 320 W CB -1.502 28.129 29.460 0.286 0.000 1.142 320 W HN 0.103 nan 8.180 nan 0.000 0.512 321 T N -0.077 114.786 114.554 0.515 0.000 2.652 321 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 321 T C 2.043 176.828 174.700 0.141 0.000 1.039 321 T CA 2.254 64.514 62.100 0.267 0.000 1.153 321 T CB -0.925 67.865 68.868 -0.131 0.000 0.863 321 T HN 0.273 nan 8.240 nan 0.000 0.428 322 G N 1.070 109.981 108.800 0.185 0.000 2.422 322 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 322 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 322 G C 1.472 176.447 174.900 0.125 0.000 1.140 322 G CA 0.984 46.236 45.100 0.254 0.000 0.775 322 G HN 0.488 nan 8.290 nan 0.000 0.545 323 K N -0.692 119.752 120.400 0.073 0.000 2.097 323 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 323 K C 1.953 178.297 176.600 -0.427 0.000 1.050 323 K CA 1.058 57.230 56.287 -0.192 0.000 0.938 323 K CB -0.236 32.116 32.500 -0.248 0.000 0.718 323 K HN 0.502 nan 8.250 nan 0.000 0.442 324 W N 0.295 121.647 121.300 0.087 0.000 2.996 324 W HA 0.102 4.762 4.660 -0.000 0.000 0.270 324 W C 1.578 178.111 176.519 0.024 0.000 1.280 324 W CA -0.635 56.731 57.345 0.035 0.000 1.549 324 W CB 0.063 29.535 29.460 0.020 0.000 1.079 324 W HN 0.086 nan 8.180 nan 0.000 0.629 325 L N 1.161 122.489 121.223 0.175 0.000 2.046 325 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 325 L C 2.232 179.140 176.870 0.064 0.000 1.077 325 L CA 2.129 57.021 54.840 0.086 0.000 0.747 325 L CB -0.914 41.217 42.059 0.120 0.000 0.896 325 L HN 0.073 nan 8.230 nan 0.000 0.432 326 E N -0.573 119.660 120.200 0.054 0.000 2.023 326 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 326 E C -0.472 176.143 176.600 0.024 0.000 1.003 326 E CA 1.681 58.097 56.400 0.027 0.000 0.809 326 E CB -0.804 28.893 29.700 -0.005 0.000 0.755 326 E HN 0.376 nan 8.360 nan 0.000 0.449 327 P HA -0.097 nan 4.420 nan 0.000 0.218 327 P C 0.974 178.330 177.300 0.094 0.000 1.148 327 P CA 1.512 64.637 63.100 0.041 0.000 0.822 327 P CB 0.030 31.767 31.700 0.062 0.000 0.784 328 T N -0.905 113.741 114.554 0.153 0.000 2.857 328 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 328 T C 1.749 176.507 174.700 0.097 0.000 1.048 328 T CA 0.880 63.101 62.100 0.201 0.000 1.139 328 T CB -0.698 68.267 68.868 0.162 0.000 0.874 328 T HN 0.086 nan 8.240 nan 0.000 0.455 329 I N 1.259 121.854 120.570 0.042 0.000 2.252 329 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 329 I C 2.889 179.029 176.117 0.039 0.000 1.102 329 I CA 0.936 62.246 61.300 0.017 0.000 1.385 329 I CB -0.398 37.606 38.000 0.007 0.000 1.064 329 I HN 0.191 nan 8.210 nan 0.000 0.414 330 A N 0.721 123.563 122.820 0.038 0.000 1.933 330 A HA -0.164 4.155 4.320 -0.000 0.000 0.218 330 A C 2.517 180.130 177.584 0.049 0.000 1.175 330 A CA 1.785 53.841 52.037 0.032 0.000 0.628 330 A CB -0.715 18.292 19.000 0.012 0.000 0.814 330 A HN 0.437 nan 8.150 nan 0.000 0.444 331 A N -0.428 122.420 122.820 0.047 0.000 1.933 331 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 331 A C 2.141 179.854 177.584 0.215 0.000 1.175 331 A CA 1.428 53.466 52.037 0.002 0.000 0.628 331 A CB -0.500 18.368 19.000 -0.219 0.000 0.814 331 A HN 0.469 nan 8.150 nan 0.000 0.444 332 L N -1.243 120.134 121.223 0.257 0.000 2.109 332 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 332 L C 2.758 179.755 176.870 0.211 0.000 1.086 332 L CA 1.280 56.289 54.840 0.281 0.000 0.760 332 L CB -0.414 41.686 42.059 0.069 0.000 0.910 332 L HN 0.442 nan 8.230 nan 0.000 0.437 333 R N 0.487 121.061 120.500 0.124 0.000 2.082 333 R HA -0.205 4.135 4.340 -0.000 0.000 0.234 333 R C 1.850 178.218 176.300 0.114 0.000 1.136 333 R CA 2.293 58.446 56.100 0.089 0.000 0.935 333 R CB -0.263 30.067 30.300 0.050 0.000 0.842 333 R HN 0.279 nan 8.270 nan 0.000 0.430 334 D N -0.061 120.409 120.400 0.116 0.000 2.133 334 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 334 D C 1.568 177.933 176.300 0.109 0.000 0.997 334 D CA 1.184 55.240 54.000 0.094 0.000 0.840 334 D CB -0.427 40.422 40.800 0.081 0.000 0.947 334 D HN 0.215 nan 8.370 nan 0.000 0.452 335 F N 0.878 120.857 119.950 0.049 0.000 2.216 335 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 335 F C 2.107 177.892 175.800 -0.026 0.000 1.085 335 F CA 0.966 58.955 58.000 -0.019 0.000 1.326 335 F CB -0.104 38.989 39.000 0.154 0.000 1.027 335 F HN -0.153 nan 8.300 nan 0.000 0.497 336 M N 0.158 119.862 119.600 0.173 0.000 2.260 336 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 336 M C 2.483 178.848 176.300 0.110 0.000 1.066 336 M CA 1.319 56.772 55.300 0.255 0.000 1.082 336 M CB -2.326 30.410 32.600 0.227 0.000 1.388 336 M HN 0.284 nan 8.290 nan 0.000 0.419 337 G N -0.125 108.651 108.800 -0.040 0.000 2.498 337 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.219 337 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.219 337 G C 1.558 176.357 174.900 -0.168 0.000 1.119 337 G CA 0.437 45.499 45.100 -0.064 0.000 0.766 337 G HN 0.427 nan 8.290 nan 0.000 0.552 338 L N -0.442 120.515 121.223 -0.442 0.000 2.093 338 L HA 0.221 4.561 4.340 -0.000 0.000 0.208 338 L C 2.407 179.098 176.870 -0.298 0.000 1.085 338 L CA 1.270 55.747 54.840 -0.605 0.000 0.755 338 L CB -0.497 40.803 42.059 -1.265 0.000 0.904 338 L HN 0.228 nan 8.230 nan 0.000 0.435 339 F N -0.138 119.761 119.950 -0.085 0.000 2.236 339 F HA -0.254 4.273 4.527 -0.000 0.000 0.302 339 F C 2.455 178.284 175.800 0.048 0.000 1.073 339 F CA 1.102 59.139 58.000 0.063 0.000 1.336 339 F CB -0.798 38.248 39.000 0.076 0.000 1.040 339 F HN 0.225 nan 8.300 nan 0.000 0.507 340 A N -0.210 122.716 122.820 0.177 0.000 2.015 340 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 340 A C 2.209 179.862 177.584 0.115 0.000 1.163 340 A CA 1.117 53.227 52.037 0.121 0.000 0.646 340 A CB -0.320 18.724 19.000 0.073 0.000 0.806 340 A HN 0.123 nan 8.150 nan 0.000 0.448 341 K N -0.249 120.214 120.400 0.104 0.000 2.288 341 K HA 0.113 4.432 4.320 -0.000 0.000 0.201 341 K C 0.592 177.392 176.600 0.334 0.000 1.048 341 K CA 0.144 56.527 56.287 0.161 0.000 0.956 341 K CB -0.470 32.060 32.500 0.049 0.000 0.746 341 K HN 0.469 nan 8.250 nan 0.000 0.461 342 L N 1.967 123.369 121.223 0.298 0.000 2.472 342 L HA 0.086 4.426 4.340 -0.000 0.000 0.260 342 L C -1.918 175.062 176.870 0.184 0.000 1.209 342 L CA -1.819 53.145 54.840 0.206 0.000 0.817 342 L CB -0.323 41.786 42.059 0.083 0.000 1.106 342 L HN -0.107 nan 8.230 nan 0.000 0.479 343 P HA 0.099 nan 4.420 nan 0.000 0.272 343 P C -0.816 176.556 177.300 0.120 0.000 1.223 343 P CA -0.361 62.838 63.100 0.165 0.000 0.784 343 P CB 0.598 32.424 31.700 0.210 0.000 0.923 344 A N 2.368 125.243 122.820 0.092 0.000 2.561 344 A HA 0.373 4.693 4.320 -0.000 0.000 0.234 344 A C 1.541 179.147 177.584 0.037 0.000 1.055 344 A CA 0.688 52.761 52.037 0.061 0.000 0.756 344 A CB -1.367 17.662 19.000 0.049 0.000 0.986 344 A HN 0.923 nan 8.150 nan 0.000 0.505 345 G N 1.760 110.571 108.800 0.019 0.000 2.187 345 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.261 345 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.261 345 G C 0.856 175.735 174.900 -0.035 0.000 1.000 345 G CA 1.226 46.320 45.100 -0.010 0.000 0.718 345 G HN 1.083 nan 8.290 nan 0.000 0.519 346 T N -1.100 113.448 114.554 -0.010 0.000 2.737 346 T HA 0.232 4.582 4.350 -0.000 0.000 0.265 346 T C 1.234 175.887 174.700 -0.079 0.000 1.038 346 T CA 2.175 64.245 62.100 -0.051 0.000 1.144 346 T CB 0.065 68.963 68.868 0.050 0.000 0.866 346 T HN 0.861 nan 8.240 nan 0.000 0.434 347 T N 0.737 115.273 114.554 -0.030 0.000 2.792 347 T HA 0.504 4.854 4.350 -0.000 0.000 0.303 347 T C -2.386 172.280 174.700 -0.056 0.000 1.310 347 T CA -0.890 61.178 62.100 -0.053 0.000 1.007 347 T CB 1.903 70.750 68.868 -0.034 0.000 1.335 347 T HN 0.290 nan 8.240 nan 0.000 0.504 348 D N 0.180 120.527 120.400 -0.087 0.000 2.523 348 D HA 0.378 5.018 4.640 -0.000 0.000 0.236 348 D C 0.827 177.052 176.300 -0.125 0.000 1.094 348 D CA -0.858 53.091 54.000 -0.086 0.000 0.942 348 D CB 1.277 42.044 40.800 -0.055 0.000 1.447 348 D HN 0.566 nan 8.370 nan 0.000 0.479 349 K N -0.259 120.078 120.400 -0.105 0.000 2.228 349 K HA -0.274 4.046 4.320 -0.000 0.000 0.205 349 K C 1.421 177.973 176.600 -0.080 0.000 1.045 349 K CA 1.705 57.927 56.287 -0.109 0.000 0.931 349 K CB 0.130 32.591 32.500 -0.064 0.000 0.727 349 K HN 0.583 nan 8.250 nan 0.000 0.458 350 E N 0.305 120.474 120.200 -0.052 0.000 2.051 350 E HA -0.155 4.195 4.350 -0.000 0.000 0.189 350 E C 1.648 178.238 176.600 -0.016 0.000 0.979 350 E CA 0.958 57.347 56.400 -0.019 0.000 0.803 350 E CB 0.149 29.842 29.700 -0.012 0.000 0.761 350 E HN 0.361 nan 8.360 nan 0.000 0.451 351 E N 0.445 120.620 120.200 -0.042 0.000 2.077 351 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 351 E C 2.230 178.816 176.600 -0.024 0.000 0.989 351 E CA 1.145 57.526 56.400 -0.032 0.000 0.800 351 E CB -0.117 29.549 29.700 -0.056 0.000 0.746 351 E HN 0.399 nan 8.360 nan 0.000 0.452 352 I N 1.076 121.583 120.570 -0.106 0.000 2.226 352 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 352 I C 2.403 178.506 176.117 -0.023 0.000 1.100 352 I CA 1.112 62.334 61.300 -0.129 0.000 1.374 352 I CB -0.438 37.283 38.000 -0.465 0.000 1.057 352 I HN 0.080 nan 8.210 nan 0.000 0.413 353 T N 0.854 115.390 114.554 -0.031 0.000 2.737 353 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 353 T C 2.136 176.907 174.700 0.119 0.000 1.038 353 T CA 1.398 63.499 62.100 0.002 0.000 1.144 353 T CB -0.350 68.550 68.868 0.053 0.000 0.866 353 T HN 0.455 nan 8.240 nan 0.000 0.434 354 A N 2.009 124.925 122.820 0.159 0.000 1.940 354 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 354 A C 2.577 180.278 177.584 0.195 0.000 1.176 354 A CA 2.284 54.445 52.037 0.207 0.000 0.631 354 A CB -0.950 18.119 19.000 0.113 0.000 0.814 354 A HN 0.608 nan 8.150 nan 0.000 0.446 355 S N -1.115 114.682 115.700 0.162 0.000 2.423 355 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 355 S C 1.716 176.479 174.600 0.271 0.000 1.014 355 S CA 1.280 59.607 58.200 0.212 0.000 0.965 355 S CB -0.307 63.037 63.200 0.240 0.000 0.785 355 S HN 0.220 nan 8.310 nan 0.000 0.495 356 L N 0.533 121.848 121.223 0.154 0.000 2.131 356 L HA 0.301 4.641 4.340 -0.000 0.000 0.206 356 L C 2.075 178.930 176.870 -0.025 0.000 1.087 356 L CA 1.337 56.156 54.840 -0.036 0.000 0.767 356 L CB -1.392 40.510 42.059 -0.261 0.000 0.917 356 L HN 0.358 nan 8.230 nan 0.000 0.441 357 Y N -0.747 119.599 120.300 0.077 0.000 2.421 357 Y HA -0.157 4.393 4.550 -0.000 0.000 0.292 357 Y C 2.626 178.593 175.900 0.111 0.000 1.136 357 Y CA 0.709 58.860 58.100 0.086 0.000 1.255 357 Y CB 0.001 38.501 38.460 0.067 0.000 0.991 357 Y HN 0.120 nan 8.280 nan 0.000 0.552 358 R N -0.846 119.806 120.500 0.253 0.000 2.073 358 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 358 R C 2.126 178.548 176.300 0.204 0.000 1.120 358 R CA 1.364 57.585 56.100 0.203 0.000 0.967 358 R CB -0.516 29.881 30.300 0.162 0.000 0.862 358 R HN 0.183 nan 8.270 nan 0.000 0.436 359 V N 0.506 120.541 119.914 0.202 0.000 2.358 359 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 359 V C 2.336 178.578 176.094 0.246 0.000 1.047 359 V CA 1.458 63.876 62.300 0.197 0.000 1.035 359 V CB -0.171 31.760 31.823 0.180 0.000 0.658 359 V HN 0.104 nan 8.190 nan 0.000 0.452 360 V N 0.194 120.245 119.914 0.227 0.000 2.343 360 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 360 V C 2.264 178.607 176.094 0.415 0.000 1.051 360 V CA 2.156 64.654 62.300 0.330 0.000 1.036 360 V CB -0.753 31.215 31.823 0.243 0.000 0.654 360 V HN 0.537 nan 8.190 nan 0.000 0.451 361 D N 0.151 120.742 120.400 0.319 0.000 2.117 361 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 361 D C 1.924 178.373 176.300 0.248 0.000 0.987 361 D CA 1.421 55.577 54.000 0.260 0.000 0.829 361 D CB -0.367 40.557 40.800 0.207 0.000 0.961 361 D HN 0.425 nan 8.370 nan 0.000 0.460 362 D N -0.426 120.137 120.400 0.273 0.000 2.117 362 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 362 D C 1.854 178.392 176.300 0.396 0.000 0.987 362 D CA 0.520 54.688 54.000 0.280 0.000 0.829 362 D CB -0.556 40.408 40.800 0.275 0.000 0.961 362 D HN 0.329 nan 8.370 nan 0.000 0.460 363 W N 1.621 123.089 121.300 0.280 0.000 2.358 363 W HA -0.076 4.584 4.660 -0.000 0.000 0.303 363 W C 1.996 178.726 176.519 0.352 0.000 1.208 363 W CA 1.023 58.590 57.345 0.370 0.000 1.274 363 W CB -0.438 29.137 29.460 0.191 0.000 1.138 363 W HN -0.125 nan 8.180 nan 0.000 0.515 364 I N 0.407 121.059 120.570 0.136 0.000 2.252 364 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 364 I C 2.494 178.560 176.117 -0.084 0.000 1.102 364 I CA 2.067 63.291 61.300 -0.126 0.000 1.385 364 I CB -0.565 37.479 38.000 0.073 0.000 1.064 364 I HN 0.111 nan 8.210 nan 0.000 0.414 365 E N 0.933 121.150 120.200 0.028 0.000 2.046 365 E HA -0.232 4.118 4.350 -0.000 0.000 0.190 365 E C 1.491 178.061 176.600 -0.051 0.000 0.982 365 E CA 1.447 57.849 56.400 0.004 0.000 0.800 365 E CB 0.145 29.877 29.700 0.052 0.000 0.756 365 E HN 0.351 nan 8.360 nan 0.000 0.449 366 D N -1.399 118.987 120.400 -0.023 0.000 2.289 366 D HA -0.047 4.593 4.640 -0.000 0.000 0.207 366 D C 0.638 176.640 176.300 -0.496 0.000 0.966 366 D CA 0.936 54.797 54.000 -0.231 0.000 0.868 366 D CB 0.280 40.935 40.800 -0.242 0.000 0.943 366 D HN 0.357 nan 8.370 nan 0.000 0.514 367 Y N -0.338 119.876 120.300 -0.142 0.000 3.116 367 Y HA 0.356 4.906 4.550 -0.000 0.000 0.220 367 Y C 2.193 177.853 175.900 -0.401 0.000 0.965 367 Y CA -0.020 57.966 58.100 -0.190 0.000 1.476 367 Y CB -0.799 37.621 38.460 -0.067 0.000 1.493 367 Y HN -0.157 nan 8.280 nan 0.000 0.423 368 A N 0.977 123.484 122.820 -0.520 0.000 1.915 368 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 368 A C 2.284 179.776 177.584 -0.153 0.000 1.198 368 A CA 3.182 54.949 52.037 -0.451 0.000 0.647 368 A CB -1.362 17.185 19.000 -0.755 0.000 0.825 368 A HN 0.545 nan 8.150 nan 0.000 0.456 369 S N -0.862 114.730 115.700 -0.179 0.000 2.447 369 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 369 S C 1.725 176.233 174.600 -0.153 0.000 1.006 369 S CA 0.895 59.024 58.200 -0.118 0.000 0.957 369 S CB -0.341 62.801 63.200 -0.098 0.000 0.773 369 S HN 0.537 nan 8.310 nan 0.000 0.507 370 R N 1.703 122.021 120.500 -0.303 0.000 2.235 370 R HA 0.197 4.536 4.340 -0.000 0.000 0.213 370 R C 1.747 177.916 176.300 -0.219 0.000 1.059 370 R CA 0.984 56.841 56.100 -0.405 0.000 0.997 370 R CB -0.856 28.802 30.300 -1.070 0.000 0.884 370 R HN 0.831 nan 8.270 nan 0.000 0.462 371 I N -2.475 118.037 120.570 -0.096 0.000 3.833 371 I HA 0.254 4.424 4.170 -0.000 0.000 0.328 371 I C -1.059 175.098 176.117 0.066 0.000 1.554 371 I CA -0.351 60.971 61.300 0.036 0.000 1.116 371 I CB 0.424 38.503 38.000 0.131 0.000 1.182 371 I HN -0.233 nan 8.210 nan 0.000 0.459 372 D N 1.660 122.079 120.400 0.032 0.000 2.772 372 D HA -0.274 4.366 4.640 -0.000 0.000 0.233 372 D C -0.274 176.073 176.300 0.078 0.000 1.143 372 D CA 0.897 54.917 54.000 0.033 0.000 0.700 372 D CB -1.561 39.249 40.800 0.016 0.000 1.076 372 D HN 0.521 nan 8.370 nan 0.000 0.430 373 F N 1.519 121.455 119.950 -0.023 0.000 2.472 373 F HA 0.179 4.706 4.527 -0.000 0.000 0.364 373 F C 0.783 176.585 175.800 0.004 0.000 1.090 373 F CA -0.490 57.517 58.000 0.013 0.000 1.188 373 F CB 0.636 39.657 39.000 0.033 0.000 1.105 373 F HN -0.327 nan 8.300 nan 0.000 0.536 374 K N 6.768 126.847 120.400 -0.536 0.000 2.142 374 K HA 0.342 4.662 4.320 -0.000 0.000 0.250 374 K C -0.240 176.118 176.600 -0.402 0.000 1.148 374 K CA -0.087 55.989 56.287 -0.352 0.000 1.040 374 K CB 0.067 32.420 32.500 -0.246 0.000 1.569 374 K HN 0.598 nan 8.250 nan 0.000 0.361 375 A N 2.200 124.941 122.820 -0.132 0.000 2.331 375 A HA 0.166 4.485 4.320 -0.000 0.000 0.283 375 A C -0.186 177.477 177.584 0.131 0.000 1.142 375 A CA -0.544 51.573 52.037 0.133 0.000 0.812 375 A CB 0.401 19.690 19.000 0.482 0.000 1.074 375 A HN 0.527 nan 8.150 nan 0.000 0.497 376 D N 2.375 122.862 120.400 0.145 0.000 2.373 376 D HA 0.148 4.788 4.640 -0.000 0.000 0.227 376 D C 1.379 177.791 176.300 0.186 0.000 1.091 376 D CA -0.411 53.666 54.000 0.128 0.000 0.840 376 D CB 0.784 41.636 40.800 0.087 0.000 1.060 376 D HN 0.689 nan 8.370 nan 0.000 0.502 377 R N 3.558 124.187 120.500 0.215 0.000 2.073 377 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 377 R C 1.127 177.613 176.300 0.308 0.000 1.134 377 R CA 1.484 57.757 56.100 0.287 0.000 0.952 377 R CB -0.490 30.017 30.300 0.344 0.000 0.850 377 R HN 0.360 nan 8.270 nan 0.000 0.433 378 D N 0.725 121.310 120.400 0.309 0.000 2.144 378 D HA -0.218 4.422 4.640 -0.000 0.000 0.200 378 D C 1.828 178.216 176.300 0.147 0.000 0.978 378 D CA 1.077 55.257 54.000 0.300 0.000 0.833 378 D CB -0.376 40.557 40.800 0.222 0.000 0.961 378 D HN 0.467 nan 8.370 nan 0.000 0.470 379 Q N 0.093 119.964 119.800 0.118 0.000 2.119 379 Q HA -0.015 4.325 4.340 -0.000 0.000 0.201 379 Q C 2.560 178.595 176.000 0.058 0.000 0.972 379 Q CA 0.701 56.551 55.803 0.079 0.000 0.847 379 Q CB 0.065 28.850 28.738 0.078 0.000 0.903 379 Q HN 0.377 nan 8.270 nan 0.000 0.433 380 I N -0.526 120.086 120.570 0.071 0.000 2.233 380 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 380 I C 2.103 178.190 176.117 -0.050 0.000 1.093 380 I CA 0.705 62.026 61.300 0.035 0.000 1.380 380 I CB -0.114 37.931 38.000 0.076 0.000 1.067 380 I HN 0.019 nan 8.210 nan 0.000 0.413 381 V N 1.052 120.895 119.914 -0.118 0.000 2.407 381 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 381 V C 2.510 178.514 176.094 -0.150 0.000 1.055 381 V CA 1.916 64.058 62.300 -0.262 0.000 1.049 381 V CB -0.689 30.736 31.823 -0.662 0.000 0.662 381 V HN 0.417 nan 8.190 nan 0.000 0.455 382 K N 0.367 120.728 120.400 -0.065 0.000 2.057 382 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 382 K C 2.193 178.781 176.600 -0.021 0.000 1.049 382 K CA 1.596 57.870 56.287 -0.023 0.000 0.931 382 K CB -0.344 32.166 32.500 0.017 0.000 0.714 382 K HN 0.419 nan 8.250 nan 0.000 0.440 383 A N 0.592 123.403 122.820 -0.015 0.000 1.933 383 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 383 A C 2.205 179.779 177.584 -0.017 0.000 1.175 383 A CA 1.627 53.660 52.037 -0.006 0.000 0.628 383 A CB -0.509 18.495 19.000 0.005 0.000 0.814 383 A HN 0.194 nan 8.150 nan 0.000 0.444 384 V N -0.033 119.854 119.914 -0.045 0.000 2.323 384 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 384 V C 2.479 178.550 176.094 -0.038 0.000 1.041 384 V CA 1.704 63.974 62.300 -0.050 0.000 1.025 384 V CB -0.743 31.012 31.823 -0.113 0.000 0.656 384 V HN 0.579 nan 8.190 nan 0.000 0.451 385 L N 0.522 121.710 121.223 -0.058 0.000 2.189 385 L HA -0.235 4.105 4.340 -0.000 0.000 0.214 385 L C 2.651 179.515 176.870 -0.010 0.000 1.097 385 L CA 1.367 56.183 54.840 -0.041 0.000 0.764 385 L CB -0.841 41.188 42.059 -0.049 0.000 0.900 385 L HN 0.393 nan 8.230 nan 0.000 0.436 386 A N 0.353 123.170 122.820 -0.005 0.000 2.032 386 A HA -0.171 4.149 4.320 -0.000 0.000 0.221 386 A C 2.259 179.852 177.584 0.015 0.000 1.165 386 A CA 1.752 53.792 52.037 0.005 0.000 0.645 386 A CB -0.976 18.028 19.000 0.006 0.000 0.807 386 A HN 0.476 nan 8.150 nan 0.000 0.453 387 G N -1.362 107.452 108.800 0.023 0.000 2.920 387 G HA2 0.302 4.261 3.960 -0.000 0.000 0.208 387 G HA3 0.302 4.261 3.960 -0.000 0.000 0.208 387 G C 0.447 175.377 174.900 0.050 0.000 1.159 387 G CA -0.313 44.811 45.100 0.039 0.000 0.784 387 G HN 0.410 nan 8.290 nan 0.000 0.535 388 L N 1.335 122.583 121.223 0.042 0.000 2.361 388 L HA 0.264 4.604 4.340 -0.000 0.000 0.278 388 L C 0.450 177.343 176.870 0.038 0.000 1.113 388 L CA -0.171 54.698 54.840 0.049 0.000 0.849 388 L CB 0.901 42.968 42.059 0.014 0.000 1.155 388 L HN 0.092 nan 8.230 nan 0.000 0.452 389 K N 0.000 120.430 120.400 0.050 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 389 K CA 0.000 56.310 56.287 0.038 0.000 0.838 389 K CB 0.000 32.523 32.500 0.037 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543