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 2w8f_1_B DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.977 176.000 -0.038 0.000 1.003 1 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 1 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 2 A N 2.551 125.356 122.820 -0.026 0.000 1.869 2 A HA -0.251 4.069 4.320 -0.001 0.000 0.218 2 A C 1.922 179.488 177.584 -0.030 0.000 1.203 2 A CA 2.228 54.250 52.037 -0.025 0.000 0.638 2 A CB -0.869 18.121 19.000 -0.017 0.000 0.831 2 A HN 0.488 nan 8.150 nan 0.000 0.450 3 N N -0.506 118.182 118.700 -0.019 0.000 2.142 3 N HA -0.119 4.621 4.740 -0.001 0.000 0.186 3 N C 1.655 177.126 175.510 -0.066 0.000 1.023 3 N CA 1.523 54.574 53.050 0.002 0.000 0.852 3 N CB -0.534 37.974 38.487 0.035 0.000 0.998 3 N HN 0.421 nan 8.380 nan 0.000 0.424 4 L N 1.352 122.499 121.223 -0.126 0.000 2.046 4 L HA -0.006 4.333 4.340 -0.001 0.000 0.208 4 L C 2.222 178.905 176.870 -0.311 0.000 1.077 4 L CA 1.340 56.020 54.840 -0.267 0.000 0.747 4 L CB -0.593 41.345 42.059 -0.202 0.000 0.896 4 L HN 0.084 nan 8.230 nan 0.000 0.432 5 M N -1.041 118.449 119.600 -0.184 0.000 2.082 5 M HA -0.280 4.199 4.480 -0.001 0.000 0.258 5 M C 2.517 178.714 176.300 -0.171 0.000 1.069 5 M CA 2.011 57.217 55.300 -0.157 0.000 1.102 5 M CB -0.425 32.122 32.600 -0.087 0.000 1.336 5 M HN 0.238 nan 8.290 nan 0.000 0.404 6 R N 0.337 120.762 120.500 -0.125 0.000 2.075 6 R HA -0.173 4.167 4.340 -0.001 0.000 0.232 6 R C 2.159 178.359 176.300 -0.167 0.000 1.126 6 R CA 1.348 57.406 56.100 -0.071 0.000 0.963 6 R CB -0.351 29.968 30.300 0.033 0.000 0.858 6 R HN 0.257 nan 8.270 nan 0.000 0.435 7 L N 1.509 122.509 121.223 -0.372 0.000 2.012 7 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 7 L C 1.773 178.136 176.870 -0.845 0.000 1.073 7 L CA 1.919 56.219 54.840 -0.900 0.000 0.748 7 L CB -0.311 40.943 42.059 -1.342 0.000 0.891 7 L HN 0.032 nan 8.230 nan 0.000 0.431 8 K N -1.139 118.803 120.400 -0.764 0.000 2.057 8 K HA -0.138 4.181 4.320 -0.001 0.000 0.206 8 K C 2.353 178.689 176.600 -0.440 0.000 1.050 8 K CA 1.360 57.209 56.287 -0.731 0.000 0.935 8 K CB -0.310 31.927 32.500 -0.438 0.000 0.715 8 K HN 0.387 nan 8.250 nan 0.000 0.439 9 S N 1.275 116.819 115.700 -0.261 0.000 2.348 9 S HA -0.182 4.288 4.470 -0.001 0.000 0.221 9 S C 1.404 175.927 174.600 -0.128 0.000 1.033 9 S CA 1.739 59.865 58.200 -0.123 0.000 1.010 9 S CB -0.288 62.865 63.200 -0.078 0.000 0.891 9 S HN 0.203 nan 8.310 nan 0.000 0.442 10 D N 1.021 121.317 120.400 -0.173 0.000 2.149 10 D HA -0.050 4.590 4.640 -0.001 0.000 0.198 10 D C 1.855 178.068 176.300 -0.145 0.000 0.990 10 D CA 0.925 54.859 54.000 -0.110 0.000 0.839 10 D CB -0.286 40.486 40.800 -0.048 0.000 0.948 10 D HN 0.395 nan 8.370 nan 0.000 0.460 11 L N -1.092 119.925 121.223 -0.344 0.000 2.162 11 L HA -0.019 4.321 4.340 -0.001 0.000 0.205 11 L C 1.500 178.309 176.870 -0.101 0.000 1.086 11 L CA 0.578 55.200 54.840 -0.363 0.000 0.778 11 L CB 0.020 41.597 42.059 -0.803 0.000 0.928 11 L HN -0.032 nan 8.230 nan 0.000 0.446 12 F N -1.262 118.683 119.950 -0.008 0.000 2.727 12 F HA 0.160 4.687 4.527 -0.001 0.000 0.302 12 F C 1.818 177.630 175.800 0.019 0.000 1.107 12 F CA -0.114 57.899 58.000 0.021 0.000 1.277 12 F CB -0.297 38.709 39.000 0.009 0.000 1.079 12 F HN 0.012 nan 8.300 nan 0.000 0.594 13 N N -0.278 118.522 118.700 0.166 0.000 2.516 13 N HA 0.090 4.830 4.740 -0.001 0.000 0.197 13 N C 1.722 177.276 175.510 0.073 0.000 1.064 13 N CA 0.392 53.504 53.050 0.103 0.000 0.866 13 N CB 0.010 38.536 38.487 0.065 0.000 1.255 13 N HN 0.099 nan 8.380 nan 0.000 0.447 14 R N 0.339 120.873 120.500 0.056 0.000 2.193 14 R HA 0.237 4.577 4.340 -0.001 0.000 0.213 14 R C 0.021 176.358 176.300 0.062 0.000 1.055 14 R CA 0.475 56.604 56.100 0.047 0.000 0.995 14 R CB 0.145 30.464 30.300 0.032 0.000 0.893 14 R HN -0.003 nan 8.270 nan 0.000 0.459 15 S N 1.216 116.968 115.700 0.086 0.000 2.549 15 S HA 0.402 4.872 4.470 -0.001 0.000 0.297 15 S C -2.302 172.369 174.600 0.119 0.000 1.115 15 S CA -1.348 56.914 58.200 0.103 0.000 1.059 15 S CB 1.989 65.261 63.200 0.121 0.000 1.046 15 S HN -0.072 nan 8.310 nan 0.000 0.506 16 P HA 0.144 nan 4.420 nan 0.000 0.272 16 P C -0.141 177.244 177.300 0.141 0.000 1.240 16 P CA -0.445 62.717 63.100 0.104 0.000 0.791 16 P CB 0.396 32.144 31.700 0.080 0.000 0.978 17 M N 1.518 121.200 119.600 0.137 0.000 2.232 17 M HA 0.064 4.544 4.480 -0.001 0.000 0.321 17 M C -0.169 176.252 176.300 0.201 0.000 1.101 17 M CA -0.261 55.150 55.300 0.185 0.000 1.181 17 M CB 0.128 32.825 32.600 0.162 0.000 1.432 17 M HN 0.313 nan 8.290 nan 0.000 0.457 18 Y N 5.991 126.361 120.300 0.116 0.000 2.526 18 Y HA 0.188 4.737 4.550 -0.001 0.000 0.330 18 Y C -1.781 174.112 175.900 -0.012 0.000 1.156 18 Y CA -1.650 56.465 58.100 0.024 0.000 1.419 18 Y CB 0.349 38.807 38.460 -0.003 0.000 1.250 18 Y HN 0.439 nan 8.280 nan 0.000 0.540 19 P HA 0.220 nan 4.420 nan 0.000 0.253 19 P C 0.051 176.998 177.300 -0.589 0.000 1.260 19 P CA 0.960 63.824 63.100 -0.393 0.000 0.800 19 P CB -0.093 31.460 31.700 -0.245 0.000 1.162 20 G N 1.484 109.394 108.800 -1.483 0.000 2.730 20 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.686 20 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.686 20 G C -3.143 171.207 174.900 -0.915 0.000 1.343 20 G CA -0.822 43.541 45.100 -1.229 0.000 0.826 20 G HN 0.090 nan 8.290 nan 0.000 0.582 21 P HA 0.507 nan 4.420 nan 0.000 0.276 21 P C 0.313 177.552 177.300 -0.102 0.000 1.252 21 P CA 0.374 63.301 63.100 -0.289 0.000 0.802 21 P CB 1.311 32.836 31.700 -0.292 0.000 1.035 22 T N -3.162 111.372 114.554 -0.033 0.000 2.888 22 T HA 0.367 4.716 4.350 -0.001 0.000 0.288 22 T C 1.195 175.917 174.700 0.036 0.000 1.063 22 T CA -0.818 61.301 62.100 0.031 0.000 1.010 22 T CB 1.554 70.427 68.868 0.007 0.000 1.214 22 T HN 0.439 nan 8.240 nan 0.000 0.533 23 K N 0.071 120.498 120.400 0.045 0.000 2.148 23 K HA -0.090 4.230 4.320 -0.001 0.000 0.204 23 K C 0.807 177.383 176.600 -0.041 0.000 1.050 23 K CA 1.390 57.685 56.287 0.014 0.000 0.942 23 K CB -0.349 32.134 32.500 -0.027 0.000 0.724 23 K HN 0.417 nan 8.250 nan 0.000 0.446 24 D N 0.915 121.295 120.400 -0.034 0.000 2.371 24 D HA -0.043 4.597 4.640 -0.001 0.000 0.221 24 D C -0.167 176.121 176.300 -0.021 0.000 0.986 24 D CA 0.878 54.855 54.000 -0.038 0.000 0.899 24 D CB 0.170 40.952 40.800 -0.030 0.000 0.902 24 D HN 0.221 nan 8.370 nan 0.000 0.530 25 D N -0.279 120.115 120.400 -0.010 0.000 3.220 25 D HA 0.120 4.760 4.640 -0.001 0.000 0.309 25 D C -2.584 173.717 176.300 0.001 0.000 1.276 25 D CA -1.178 52.822 54.000 -0.001 0.000 0.736 25 D CB 1.356 42.158 40.800 0.003 0.000 1.304 25 D HN -0.007 nan 8.370 nan 0.000 0.582 26 P HA 0.393 nan 4.420 nan 0.000 0.279 26 P C -0.515 176.783 177.300 -0.003 0.000 1.282 26 P CA -0.680 62.425 63.100 0.008 0.000 0.788 26 P CB 1.662 33.385 31.700 0.039 0.000 1.139 27 L N -1.016 120.200 121.223 -0.011 0.000 2.445 27 L HA 0.426 4.766 4.340 -0.001 0.000 0.262 27 L C -0.761 176.131 176.870 0.038 0.000 0.974 27 L CA -0.281 54.558 54.840 -0.002 0.000 0.822 27 L CB 2.251 44.273 42.059 -0.062 0.000 1.339 27 L HN 0.251 nan 8.230 nan 0.000 0.409 28 T N 3.072 117.668 114.554 0.070 0.000 2.767 28 T HA 0.513 4.862 4.350 -0.001 0.000 0.284 28 T C -0.561 174.230 174.700 0.151 0.000 0.973 28 T CA -0.289 61.864 62.100 0.089 0.000 0.996 28 T CB 1.436 70.346 68.868 0.070 0.000 0.927 28 T HN 0.233 nan 8.240 nan 0.000 0.456 29 V N 3.919 123.922 119.914 0.148 0.000 2.459 29 V HA 0.456 4.576 4.120 -0.001 0.000 0.295 29 V C 0.321 176.501 176.094 0.142 0.000 1.029 29 V CA -0.723 61.699 62.300 0.203 0.000 0.874 29 V CB 1.987 33.911 31.823 0.168 0.000 0.985 29 V HN 0.928 nan 8.190 nan 0.000 0.438 30 T N 6.155 120.797 114.554 0.146 0.000 2.794 30 T HA 0.673 5.022 4.350 -0.001 0.000 0.280 30 T C -0.711 174.006 174.700 0.029 0.000 0.987 30 T CA -0.270 61.872 62.100 0.069 0.000 0.993 30 T CB 1.289 70.184 68.868 0.045 0.000 0.939 30 T HN 0.289 nan 8.240 nan 0.000 0.449 31 L N 2.554 123.756 121.223 -0.035 0.000 2.362 31 L HA 0.849 5.188 4.340 -0.001 0.000 0.271 31 L C 0.077 176.813 176.870 -0.223 0.000 1.002 31 L CA 0.013 54.755 54.840 -0.163 0.000 0.818 31 L CB 1.925 43.896 42.059 -0.147 0.000 1.298 31 L HN 0.845 nan 8.230 nan 0.000 0.420 32 G N 2.312 110.870 108.800 -0.403 0.000 2.746 32 G HA2 0.576 4.536 3.960 -0.001 0.000 0.297 32 G HA3 0.576 4.536 3.960 -0.001 0.000 0.297 32 G C -1.918 172.660 174.900 -0.537 0.000 1.426 32 G CA -0.371 44.540 45.100 -0.314 0.000 0.989 32 G HN 0.210 nan 8.290 nan 0.000 0.520 33 F N 0.626 120.493 119.950 -0.138 0.000 2.469 33 F HA 0.559 5.086 4.527 -0.000 0.000 0.332 33 F C 0.620 176.378 175.800 -0.070 0.000 1.103 33 F CA -0.563 57.344 58.000 -0.154 0.000 0.979 33 F CB 2.895 41.705 39.000 -0.317 0.000 1.137 33 F HN 0.217 nan 8.300 nan 0.000 0.463 34 T N 4.882 119.519 114.554 0.139 0.000 2.821 34 T HA 0.334 4.683 4.350 -0.001 0.000 0.307 34 T C -0.758 173.933 174.700 -0.015 0.000 1.034 34 T CA -0.389 61.738 62.100 0.045 0.000 0.953 34 T CB 0.506 69.398 68.868 0.041 0.000 0.968 34 T HN 0.316 nan 8.240 nan 0.000 0.462 35 L N 4.100 125.351 121.223 0.046 0.000 2.278 35 L HA 0.362 4.702 4.340 -0.001 0.000 0.287 35 L C 1.193 178.148 176.870 0.141 0.000 1.072 35 L CA 0.353 55.257 54.840 0.108 0.000 0.819 35 L CB 0.995 43.113 42.059 0.098 0.000 1.176 35 L HN 0.653 nan 8.230 nan 0.000 0.435 36 Q N 1.984 121.790 119.800 0.011 0.000 2.226 36 Q HA 0.124 4.464 4.340 -0.001 0.000 0.199 36 Q C -0.559 175.300 176.000 -0.235 0.000 0.945 36 Q CA 0.596 56.323 55.803 -0.126 0.000 0.861 36 Q CB 0.609 29.183 28.738 -0.274 0.000 0.953 36 Q HN 0.797 nan 8.270 nan 0.000 0.490 37 D N -1.169 119.174 120.400 -0.095 0.000 2.787 37 D HA 0.235 4.874 4.640 -0.001 0.000 0.215 37 D C -1.592 174.768 176.300 0.099 0.000 1.246 37 D CA -0.411 53.481 54.000 -0.179 0.000 0.798 37 D CB 1.278 41.990 40.800 -0.147 0.000 1.649 37 D HN 0.084 nan 8.370 nan 0.000 0.507 38 I N 4.149 124.838 120.570 0.199 0.000 2.291 38 I HA 0.165 4.334 4.170 -0.001 0.000 0.290 38 I C 1.321 177.540 176.117 0.170 0.000 1.050 38 I CA -0.579 60.776 61.300 0.092 0.000 1.245 38 I CB 1.469 39.389 38.000 -0.133 0.000 1.405 38 I HN 0.303 nan 8.210 nan 0.000 0.478 39 V N 5.922 125.901 119.914 0.108 0.000 2.346 39 V HA -0.070 4.050 4.120 -0.001 0.000 0.244 39 V C 0.691 176.897 176.094 0.186 0.000 1.037 39 V CA 1.371 63.747 62.300 0.126 0.000 1.029 39 V CB -0.581 31.279 31.823 0.062 0.000 0.663 39 V HN 0.853 nan 8.190 nan 0.000 0.454 40 K N 0.044 120.515 120.400 0.118 0.000 2.551 40 K HA 0.651 4.971 4.320 -0.001 0.000 0.269 40 K C -1.290 175.300 176.600 -0.018 0.000 0.949 40 K CA -0.765 55.599 56.287 0.128 0.000 0.849 40 K CB 2.541 35.107 32.500 0.111 0.000 1.411 40 K HN -0.027 nan 8.250 nan 0.000 0.432 41 V N -1.413 118.491 119.914 -0.017 0.000 2.667 41 V HA 0.611 4.730 4.120 -0.001 0.000 0.308 41 V C -1.106 174.991 176.094 0.006 0.000 1.048 41 V CA -0.391 61.879 62.300 -0.051 0.000 0.928 41 V CB 1.660 33.446 31.823 -0.062 0.000 1.004 41 V HN 0.920 nan 8.190 nan 0.000 0.444 42 D N 2.517 122.902 120.400 -0.024 0.000 2.469 42 D HA 0.343 4.983 4.640 -0.001 0.000 0.251 42 D C 0.882 177.173 176.300 -0.016 0.000 1.173 42 D CA 0.278 54.273 54.000 -0.008 0.000 0.882 42 D CB 2.078 42.869 40.800 -0.014 0.000 1.129 42 D HN 0.832 nan 8.370 nan 0.000 0.549 43 S N 1.456 117.156 115.700 -0.000 0.000 2.562 43 S HA -0.093 4.377 4.470 -0.001 0.000 0.221 43 S C 1.516 176.110 174.600 -0.010 0.000 0.975 43 S CA 0.729 58.925 58.200 -0.007 0.000 0.918 43 S CB -0.096 63.107 63.200 0.005 0.000 0.772 43 S HN 0.307 nan 8.310 nan 0.000 0.531 44 S N 0.888 116.584 115.700 -0.007 0.000 2.535 44 S HA 0.078 4.548 4.470 -0.001 0.000 0.214 44 S C 1.434 176.026 174.600 -0.013 0.000 0.980 44 S CA 0.524 58.719 58.200 -0.007 0.000 0.907 44 S CB -0.258 62.941 63.200 -0.002 0.000 0.790 44 S HN 0.721 nan 8.310 nan 0.000 0.510 45 T N -2.676 111.866 114.554 -0.020 0.000 3.009 45 T HA 0.279 4.628 4.350 -0.001 0.000 0.267 45 T C 0.027 174.703 174.700 -0.040 0.000 0.942 45 T CA 0.005 62.089 62.100 -0.026 0.000 0.883 45 T CB -0.445 68.409 68.868 -0.023 0.000 1.192 45 T HN 0.220 nan 8.240 nan 0.000 0.524 46 N N 2.078 120.747 118.700 -0.052 0.000 2.746 46 N HA -0.114 4.625 4.740 -0.001 0.000 0.250 46 N C -1.034 174.403 175.510 -0.122 0.000 1.055 46 N CA 0.838 53.841 53.050 -0.078 0.000 0.699 46 N CB -1.362 37.089 38.487 -0.060 0.000 0.919 46 N HN 0.779 nan 8.380 nan 0.000 0.548 47 E N -0.741 119.377 120.200 -0.137 0.000 2.288 47 E HA 0.735 5.084 4.350 -0.001 0.000 0.268 47 E C -0.727 175.735 176.600 -0.230 0.000 0.885 47 E CA -0.954 55.334 56.400 -0.187 0.000 0.767 47 E CB 2.584 32.227 29.700 -0.095 0.000 1.220 47 E HN -0.028 nan 8.360 nan 0.000 0.427 48 V N 2.245 121.931 119.914 -0.381 0.000 2.733 48 V HA 0.219 4.339 4.120 -0.001 0.000 0.306 48 V C -1.378 174.637 176.094 -0.131 0.000 1.084 48 V CA -0.961 61.149 62.300 -0.318 0.000 0.905 48 V CB 2.211 33.744 31.823 -0.483 0.000 1.010 48 V HN 0.635 nan 8.190 nan 0.000 0.424 49 D N 4.737 125.135 120.400 -0.003 0.000 2.274 49 D HA 0.621 5.260 4.640 -0.001 0.000 0.239 49 D C -0.460 175.922 176.300 0.136 0.000 1.104 49 D CA 0.014 54.075 54.000 0.102 0.000 0.840 49 D CB 1.623 42.458 40.800 0.057 0.000 1.100 49 D HN 0.297 nan 8.370 nan 0.000 0.477 50 L N 1.410 122.770 121.223 0.228 0.000 2.334 50 L HA 0.599 4.939 4.340 -0.001 0.000 0.273 50 L C -0.400 176.559 176.870 0.147 0.000 1.013 50 L CA -1.240 53.730 54.840 0.217 0.000 0.816 50 L CB 1.924 44.183 42.059 0.334 0.000 1.278 50 L HN -0.015 nan 8.230 nan 0.000 0.431 51 V N 2.620 122.585 119.914 0.086 0.000 2.417 51 V HA 0.527 4.647 4.120 -0.001 0.000 0.291 51 V C -0.900 175.191 176.094 -0.005 0.000 1.024 51 V CA -0.500 61.768 62.300 -0.053 0.000 0.861 51 V CB 1.276 33.053 31.823 -0.076 0.000 0.985 51 V HN 0.686 nan 8.190 nan 0.000 0.436 52 Y N 3.216 123.503 120.300 -0.022 0.000 2.670 52 Y HA 0.802 5.351 4.550 -0.001 0.000 0.334 52 Y C -1.859 174.053 175.900 0.020 0.000 1.185 52 Y CA -1.888 56.162 58.100 -0.084 0.000 1.053 52 Y CB 1.174 39.656 38.460 0.037 0.000 1.298 52 Y HN 0.410 nan 8.280 nan 0.000 0.459 53 Y N 0.670 121.109 120.300 0.232 0.000 2.360 53 Y HA 0.483 5.033 4.550 -0.001 0.000 0.337 53 Y C -0.158 175.820 175.900 0.131 0.000 1.039 53 Y CA -1.986 56.165 58.100 0.085 0.000 1.109 53 Y CB 1.789 40.249 38.460 -0.001 0.000 1.201 53 Y HN 0.722 nan 8.280 nan 0.000 0.458 54 E N 3.181 123.481 120.200 0.166 0.000 2.101 54 E HA 0.179 4.529 4.350 -0.001 0.000 0.260 54 E C -1.032 175.418 176.600 -0.249 0.000 0.897 54 E CA -0.644 55.637 56.400 -0.198 0.000 0.744 54 E CB 0.821 30.467 29.700 -0.091 0.000 1.140 54 E HN 0.758 nan 8.360 nan 0.000 0.419 55 Q N 3.656 123.295 119.800 -0.268 0.000 2.296 55 Q HA 0.082 4.422 4.340 -0.001 0.000 0.262 55 Q C -0.900 175.021 176.000 -0.133 0.000 0.981 55 Q CA 0.202 55.904 55.803 -0.168 0.000 0.905 55 Q CB 0.803 29.469 28.738 -0.120 0.000 1.186 55 Q HN 0.543 nan 8.270 nan 0.000 0.399 56 Q N 3.797 123.602 119.800 0.009 0.000 2.330 56 Q HA 0.518 4.857 4.340 -0.001 0.000 0.269 56 Q C -1.118 175.039 176.000 0.261 0.000 1.022 56 Q CA -0.560 55.365 55.803 0.204 0.000 0.796 56 Q CB 2.331 31.323 28.738 0.422 0.000 1.271 56 Q HN 0.471 nan 8.270 nan 0.000 0.450 57 R N 2.060 122.721 120.500 0.267 0.000 2.628 57 R HA 0.633 4.972 4.340 -0.001 0.000 0.288 57 R C -1.438 175.066 176.300 0.340 0.000 0.980 57 R CA -0.626 55.546 56.100 0.119 0.000 0.891 57 R CB 1.742 32.042 30.300 -0.000 0.000 1.188 57 R HN 0.734 nan 8.270 nan 0.000 0.450 58 W N 0.858 122.182 121.300 0.040 0.000 2.923 58 W HA 0.583 5.242 4.660 -0.000 0.000 0.373 58 W C -1.864 174.647 176.519 -0.013 0.000 1.205 58 W CA -1.051 56.314 57.345 0.034 0.000 1.180 58 W CB 1.099 30.624 29.460 0.108 0.000 1.477 58 W HN 0.312 nan 8.180 nan 0.000 0.581 59 K N 1.792 122.263 120.400 0.118 0.000 2.535 59 K HA 0.620 4.939 4.320 -0.001 0.000 0.250 59 K C -1.954 174.633 176.600 -0.021 0.000 0.948 59 K CA -0.576 55.680 56.287 -0.051 0.000 0.796 59 K CB 1.493 33.955 32.500 -0.064 0.000 1.216 59 K HN 0.703 nan 8.250 nan 0.000 0.432 60 L N 4.036 125.211 121.223 -0.080 0.000 2.362 60 L HA 0.348 4.688 4.340 -0.001 0.000 0.275 60 L C 0.794 177.606 176.870 -0.096 0.000 0.998 60 L CA -1.054 53.697 54.840 -0.148 0.000 0.820 60 L CB 1.708 43.618 42.059 -0.249 0.000 1.270 60 L HN 0.692 nan 8.230 nan 0.000 0.415 61 N N 0.748 119.399 118.700 -0.083 0.000 2.094 61 N HA -0.173 4.567 4.740 -0.001 0.000 0.191 61 N C 1.723 177.235 175.510 0.004 0.000 1.023 61 N CA 1.765 54.794 53.050 -0.034 0.000 0.857 61 N CB -0.094 38.383 38.487 -0.017 0.000 1.013 61 N HN 0.715 nan 8.380 nan 0.000 0.426 62 S N -0.224 115.479 115.700 0.005 0.000 2.547 62 S HA 0.028 4.498 4.470 -0.001 0.000 0.235 62 S C 1.487 176.148 174.600 0.102 0.000 0.980 62 S CA 0.427 58.664 58.200 0.063 0.000 0.941 62 S CB -0.266 62.989 63.200 0.091 0.000 0.763 62 S HN 0.260 nan 8.310 nan 0.000 0.532 63 L N 0.167 121.447 121.223 0.095 0.000 2.769 63 L HA 0.420 4.760 4.340 -0.001 0.000 0.240 63 L C 0.380 177.402 176.870 0.254 0.000 1.163 63 L CA -0.155 54.795 54.840 0.183 0.000 0.962 63 L CB -0.127 42.031 42.059 0.164 0.000 1.258 63 L HN 0.275 nan 8.230 nan 0.000 0.513 64 M N 0.217 119.910 119.600 0.156 0.000 2.274 64 M HA 0.301 4.781 4.480 -0.001 0.000 0.344 64 M C -0.841 175.643 176.300 0.306 0.000 1.161 64 M CA -0.098 55.261 55.300 0.097 0.000 1.126 64 M CB 1.122 33.725 32.600 0.005 0.000 1.522 64 M HN 0.128 nan 8.290 nan 0.000 0.461 65 W N 0.751 122.097 121.300 0.076 0.000 3.137 65 W HA 0.504 5.163 4.660 -0.001 0.000 0.324 65 W C -1.843 174.785 176.519 0.181 0.000 1.253 65 W CA -0.993 56.426 57.345 0.123 0.000 1.183 65 W CB 0.481 29.957 29.460 0.026 0.000 1.424 65 W HN 0.396 nan 8.180 nan 0.000 0.566 66 D N 2.811 123.430 120.400 0.367 0.000 2.339 66 D HA 0.314 4.954 4.640 -0.001 0.000 0.241 66 D C -1.436 175.078 176.300 0.356 0.000 1.183 66 D CA -2.435 51.687 54.000 0.203 0.000 0.859 66 D CB 1.884 42.770 40.800 0.144 0.000 1.067 66 D HN 0.069 nan 8.370 nan 0.000 0.484 67 P HA -0.141 nan 4.420 nan 0.000 0.217 67 P C 1.012 178.435 177.300 0.204 0.000 1.148 67 P CA 0.782 64.037 63.100 0.257 0.000 0.828 67 P CB 0.305 31.969 31.700 -0.060 0.000 0.783 68 N N -0.422 118.334 118.700 0.092 0.000 2.272 68 N HA -0.159 4.581 4.740 -0.001 0.000 0.185 68 N C 1.393 176.907 175.510 0.008 0.000 1.014 68 N CA 1.081 54.154 53.050 0.038 0.000 0.870 68 N CB -0.394 38.098 38.487 0.008 0.000 0.975 68 N HN 0.364 nan 8.380 nan 0.000 0.433 69 E N -1.120 119.082 120.200 0.005 0.000 2.489 69 E HA -0.009 4.340 4.350 -0.001 0.000 0.193 69 E C -0.357 175.914 176.600 -0.548 0.000 1.057 69 E CA 0.185 56.426 56.400 -0.265 0.000 0.866 69 E CB 0.268 29.760 29.700 -0.346 0.000 0.916 69 E HN 0.399 nan 8.360 nan 0.000 0.500 70 Y N -0.567 119.767 120.300 0.055 0.000 2.555 70 Y HA 0.284 4.834 4.550 -0.001 0.000 0.317 70 Y C 0.674 176.583 175.900 0.015 0.000 0.928 70 Y CA -0.496 57.604 58.100 0.000 0.000 1.116 70 Y CB 1.192 39.610 38.460 -0.070 0.000 1.169 70 Y HN -0.009 nan 8.280 nan 0.000 0.627 71 G N 1.596 110.450 108.800 0.090 0.000 2.356 71 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.296 71 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.296 71 G C 0.360 175.310 174.900 0.082 0.000 1.022 71 G CA 0.639 45.776 45.100 0.063 0.000 0.961 71 G HN 0.684 nan 8.290 nan 0.000 0.510 72 N N -2.041 116.718 118.700 0.098 0.000 2.725 72 N HA -0.189 4.550 4.740 -0.001 0.000 0.249 72 N C 0.544 176.128 175.510 0.123 0.000 1.103 72 N CA 1.539 54.640 53.050 0.085 0.000 0.707 72 N CB -1.100 37.409 38.487 0.038 0.000 1.043 72 N HN 0.758 nan 8.380 nan 0.000 0.553 73 I N 1.166 121.864 120.570 0.213 0.000 2.452 73 I HA -0.014 4.156 4.170 -0.001 0.000 0.287 73 I C 1.954 178.327 176.117 0.428 0.000 1.079 73 I CA 0.239 61.701 61.300 0.270 0.000 1.387 73 I CB 0.893 39.023 38.000 0.217 0.000 1.404 73 I HN 0.176 nan 8.210 nan 0.000 0.522 74 T N 0.844 115.577 114.554 0.297 0.000 3.044 74 T HA 0.136 4.486 4.350 -0.001 0.000 0.255 74 T C 0.017 174.972 174.700 0.427 0.000 1.073 74 T CA 0.206 62.450 62.100 0.240 0.000 1.125 74 T CB -0.122 68.809 68.868 0.104 0.000 0.908 74 T HN 0.713 nan 8.240 nan 0.000 0.480 75 D N 0.201 120.885 120.400 0.474 0.000 2.653 75 D HA 0.532 5.171 4.640 -0.001 0.000 0.258 75 D C -0.986 175.543 176.300 0.382 0.000 1.252 75 D CA -1.111 53.146 54.000 0.428 0.000 0.777 75 D CB 0.643 41.538 40.800 0.158 0.000 1.339 75 D HN 0.343 nan 8.370 nan 0.000 0.422 76 F N -2.292 117.756 119.950 0.163 0.000 2.685 76 F HA 0.843 5.370 4.527 -0.001 0.000 0.315 76 F C -1.189 174.644 175.800 0.055 0.000 1.126 76 F CA -1.328 56.704 58.000 0.054 0.000 0.950 76 F CB 1.372 40.342 39.000 -0.049 0.000 1.360 76 F HN 0.203 nan 8.300 nan 0.000 0.469 77 R N 0.613 121.251 120.500 0.229 0.000 2.474 77 R HA 0.759 5.099 4.340 -0.001 0.000 0.295 77 R C -0.899 175.560 176.300 0.266 0.000 0.980 77 R CA -0.593 55.582 56.100 0.125 0.000 0.934 77 R CB 1.782 32.136 30.300 0.092 0.000 1.101 77 R HN 0.910 nan 8.270 nan 0.000 0.469 78 T N 0.076 114.730 114.554 0.168 0.000 2.889 78 T HA 0.255 4.605 4.350 -0.001 0.000 0.315 78 T C -0.938 173.803 174.700 0.068 0.000 1.291 78 T CA -0.591 61.629 62.100 0.200 0.000 1.028 78 T CB 1.197 70.304 68.868 0.399 0.000 1.235 78 T HN 0.526 nan 8.240 nan 0.000 0.491 79 S N 2.262 117.983 115.700 0.034 0.000 2.563 79 S HA 0.255 4.724 4.470 -0.001 0.000 0.294 79 S C 1.700 176.248 174.600 -0.087 0.000 1.279 79 S CA 0.314 58.503 58.200 -0.018 0.000 1.069 79 S CB 0.112 63.297 63.200 -0.026 0.000 0.828 79 S HN 0.953 nan 8.310 nan 0.000 0.497 80 A N 4.651 127.394 122.820 -0.127 0.000 2.125 80 A HA 0.133 4.453 4.320 -0.001 0.000 0.219 80 A C 2.217 179.675 177.584 -0.210 0.000 1.156 80 A CA 1.550 53.420 52.037 -0.279 0.000 0.671 80 A CB -0.971 17.716 19.000 -0.521 0.000 0.794 80 A HN 1.284 nan 8.150 nan 0.000 0.459 81 A N -0.530 122.207 122.820 -0.139 0.000 2.167 81 A HA 0.015 4.335 4.320 -0.001 0.000 0.214 81 A C 1.401 178.899 177.584 -0.143 0.000 1.151 81 A CA 1.226 53.193 52.037 -0.115 0.000 0.735 81 A CB -0.247 18.708 19.000 -0.075 0.000 0.802 81 A HN 0.378 nan 8.150 nan 0.000 0.467 82 D N -0.112 120.161 120.400 -0.212 0.000 2.317 82 D HA 0.100 4.740 4.640 -0.001 0.000 0.211 82 D C 0.720 176.759 176.300 -0.434 0.000 0.966 82 D CA 0.836 54.600 54.000 -0.394 0.000 0.876 82 D CB 0.018 40.470 40.800 -0.580 0.000 0.927 82 D HN 0.721 nan 8.370 nan 0.000 0.519 83 I N -4.901 115.549 120.570 -0.200 0.000 2.969 83 I HA 0.449 4.618 4.170 -0.001 0.000 0.307 83 I C -0.674 175.528 176.117 0.140 0.000 1.149 83 I CA -1.564 59.742 61.300 0.009 0.000 1.008 83 I CB 1.697 39.762 38.000 0.108 0.000 1.232 83 I HN -0.241 nan 8.210 nan 0.000 0.435 84 W N 4.202 125.576 121.300 0.124 0.000 2.193 84 W HA 0.479 5.139 4.660 -0.001 0.000 0.338 84 W C -0.233 176.324 176.519 0.064 0.000 1.310 84 W CA 0.982 58.401 57.345 0.124 0.000 1.243 84 W CB 0.808 30.444 29.460 0.294 0.000 1.165 84 W HN 0.797 nan 8.180 nan 0.000 0.566 85 T N 4.504 118.484 114.554 -0.957 0.000 2.906 85 T HA 0.580 4.930 4.350 -0.001 0.000 0.295 85 T C -2.693 170.859 174.700 -1.914 0.000 1.061 85 T CA -2.149 59.267 62.100 -1.139 0.000 1.000 85 T CB 1.788 70.323 68.868 -0.554 0.000 1.103 85 T HN 0.319 nan 8.240 nan 0.000 0.486 86 P HA 0.266 nan 4.420 nan 0.000 0.277 86 P C -0.408 176.659 177.300 -0.389 0.000 1.240 86 P CA -0.281 62.226 63.100 -0.989 0.000 0.798 86 P CB 0.600 32.001 31.700 -0.498 0.000 0.979 87 D N 2.297 122.642 120.400 -0.093 0.000 3.085 87 D HA 0.052 4.691 4.640 -0.001 0.000 0.243 87 D C 0.217 176.628 176.300 0.185 0.000 1.232 87 D CA -0.252 53.790 54.000 0.071 0.000 0.913 87 D CB -0.600 40.316 40.800 0.194 0.000 1.108 87 D HN 0.073 nan 8.370 nan 0.000 0.468 88 I N 1.212 121.870 120.570 0.145 0.000 2.618 88 I HA 0.125 4.294 4.170 -0.001 0.000 0.284 88 I C 0.576 176.854 176.117 0.268 0.000 1.146 88 I CA 0.233 61.670 61.300 0.229 0.000 1.425 88 I CB 0.278 38.396 38.000 0.197 0.000 1.383 88 I HN 0.029 nan 8.210 nan 0.000 0.562 89 T N 4.564 119.305 114.554 0.311 0.000 2.933 89 T HA 0.591 4.941 4.350 -0.001 0.000 0.305 89 T C -0.111 174.618 174.700 0.049 0.000 1.092 89 T CA -0.657 61.586 62.100 0.238 0.000 1.008 89 T CB 1.991 71.035 68.868 0.293 0.000 1.102 89 T HN 0.686 nan 8.240 nan 0.000 0.469 90 A N 1.504 124.219 122.820 -0.175 0.000 2.492 90 A HA 0.404 4.723 4.320 -0.001 0.000 0.254 90 A C 0.298 177.867 177.584 -0.025 0.000 1.091 90 A CA -0.080 51.611 52.037 -0.577 0.000 0.768 90 A CB -0.184 18.506 19.000 -0.517 0.000 1.028 90 A HN 0.880 nan 8.150 nan 0.000 0.498 91 Y N 1.505 121.711 120.300 -0.157 0.000 2.583 91 Y HA 0.024 4.574 4.550 -0.001 0.000 0.293 91 Y C 1.575 177.503 175.900 0.046 0.000 1.157 91 Y CA 0.738 58.874 58.100 0.060 0.000 1.315 91 Y CB -0.135 38.352 38.460 0.045 0.000 1.021 91 Y HN 0.726 nan 8.280 nan 0.000 0.536 92 S N -1.726 114.053 115.700 0.132 0.000 2.941 92 S HA 0.220 4.690 4.470 -0.001 0.000 0.248 92 S C 0.118 174.792 174.600 0.125 0.000 0.962 92 S CA -0.568 57.707 58.200 0.125 0.000 1.092 92 S CB -0.475 62.806 63.200 0.136 0.000 1.113 92 S HN 0.134 nan 8.310 nan 0.000 0.512 93 S N 1.280 117.030 115.700 0.083 0.000 2.603 93 S HA 0.467 4.936 4.470 -0.001 0.000 0.268 93 S C 0.958 175.600 174.600 0.071 0.000 1.317 93 S CA 0.279 58.536 58.200 0.095 0.000 1.012 93 S CB 0.997 64.226 63.200 0.049 0.000 0.926 93 S HN 0.625 nan 8.310 nan 0.000 0.539 94 T N -1.568 113.027 114.554 0.068 0.000 3.040 94 T HA 0.408 4.757 4.350 -0.001 0.000 0.266 94 T C 0.362 175.075 174.700 0.021 0.000 1.005 94 T CA -0.554 61.566 62.100 0.034 0.000 0.906 94 T CB -0.024 68.856 68.868 0.021 0.000 1.082 94 T HN 0.517 nan 8.240 nan 0.000 0.531 95 R N 1.256 121.772 120.500 0.028 0.000 2.774 95 R HA 0.564 4.904 4.340 -0.001 0.000 0.272 95 R C -3.256 173.051 176.300 0.010 0.000 1.000 95 R CA -2.111 53.998 56.100 0.015 0.000 0.906 95 R CB 0.611 30.924 30.300 0.021 0.000 1.227 95 R HN 0.060 nan 8.270 nan 0.000 0.468 96 P HA 0.100 nan 4.420 nan 0.000 0.268 96 P C -0.172 177.133 177.300 0.008 0.000 1.205 96 P CA -0.388 62.705 63.100 -0.011 0.000 0.771 96 P CB 0.461 32.150 31.700 -0.019 0.000 0.858 97 V N 4.047 123.972 119.914 0.018 0.000 2.599 97 V HA -0.064 4.056 4.120 -0.001 0.000 0.300 97 V C 0.800 176.902 176.094 0.012 0.000 1.034 97 V CA 0.480 62.801 62.300 0.035 0.000 1.115 97 V CB -0.199 31.665 31.823 0.068 0.000 0.934 97 V HN 0.507 nan 8.190 nan 0.000 0.485 98 Q N 3.350 123.149 119.800 -0.002 0.000 2.296 98 Q HA 0.400 4.739 4.340 -0.001 0.000 0.257 98 Q C -0.762 175.219 176.000 -0.031 0.000 0.942 98 Q CA -0.577 55.218 55.803 -0.014 0.000 0.939 98 Q CB 1.868 30.596 28.738 -0.017 0.000 1.198 98 Q HN 0.616 nan 8.270 nan 0.000 0.429 99 V N 5.067 124.970 119.914 -0.018 0.000 2.455 99 V HA 0.033 4.153 4.120 -0.001 0.000 0.273 99 V C 0.937 177.013 176.094 -0.030 0.000 1.045 99 V CA 0.214 62.500 62.300 -0.023 0.000 0.976 99 V CB 0.609 32.435 31.823 0.005 0.000 0.993 99 V HN 0.795 nan 8.190 nan 0.000 0.475 100 L N 3.817 125.012 121.223 -0.046 0.000 2.616 100 L HA 0.224 4.563 4.340 -0.001 0.000 0.229 100 L C 0.828 177.677 176.870 -0.035 0.000 1.110 100 L CA 0.265 55.083 54.840 -0.037 0.000 0.884 100 L CB 0.304 42.341 42.059 -0.037 0.000 1.115 100 L HN 0.800 nan 8.230 nan 0.000 0.481 101 S N -1.629 114.046 115.700 -0.043 0.000 2.570 101 S HA 0.666 5.135 4.470 -0.001 0.000 0.286 101 S C -2.804 171.785 174.600 -0.017 0.000 1.099 101 S CA -1.471 56.699 58.200 -0.051 0.000 0.913 101 S CB 1.704 64.840 63.200 -0.107 0.000 1.085 101 S HN -0.238 nan 8.310 nan 0.000 0.480 102 P HA 0.140 nan 4.420 nan 0.000 0.265 102 P C -0.689 176.665 177.300 0.091 0.000 1.187 102 P CA 0.006 63.125 63.100 0.032 0.000 0.766 102 P CB 0.225 31.938 31.700 0.022 0.000 0.820 103 Q N 2.598 122.475 119.800 0.129 0.000 3.006 103 Q HA 0.321 4.661 4.340 -0.001 0.000 0.260 103 Q C -0.194 175.923 176.000 0.196 0.000 1.356 103 Q CA 0.232 56.188 55.803 0.255 0.000 1.070 103 Q CB -0.298 28.540 28.738 0.166 0.000 1.507 103 Q HN 0.472 nan 8.270 nan 0.000 0.568 104 I N 0.290 121.011 120.570 0.252 0.000 2.545 104 I HA 0.631 4.800 4.170 -0.001 0.000 0.292 104 I C -0.311 175.927 176.117 0.201 0.000 1.040 104 I CA -1.030 60.354 61.300 0.140 0.000 1.068 104 I CB 2.111 40.163 38.000 0.088 0.000 1.251 104 I HN 0.211 nan 8.210 nan 0.000 0.424 105 A N 5.239 128.101 122.820 0.071 0.000 2.322 105 A HA 0.886 5.206 4.320 -0.001 0.000 0.327 105 A C -0.932 176.626 177.584 -0.044 0.000 1.134 105 A CA -0.591 51.476 52.037 0.050 0.000 0.831 105 A CB 1.616 20.561 19.000 -0.091 0.000 1.288 105 A HN 0.413 nan 8.150 nan 0.000 0.472 106 V N 1.258 121.113 119.914 -0.099 0.000 2.384 106 V HA 0.452 4.572 4.120 -0.001 0.000 0.287 106 V C -0.513 175.415 176.094 -0.278 0.000 1.020 106 V CA -0.432 61.766 62.300 -0.171 0.000 0.850 106 V CB 1.288 33.045 31.823 -0.109 0.000 0.987 106 V HN 0.613 nan 8.190 nan 0.000 0.436 107 V N 4.047 123.691 119.914 -0.450 0.000 2.459 107 V HA 0.564 4.683 4.120 -0.001 0.000 0.295 107 V C 0.270 176.249 176.094 -0.192 0.000 1.029 107 V CA -0.261 61.783 62.300 -0.426 0.000 0.874 107 V CB 2.000 33.435 31.823 -0.647 0.000 0.985 107 V HN 0.924 nan 8.190 nan 0.000 0.438 108 T N 2.157 116.630 114.554 -0.136 0.000 2.918 108 T HA 0.316 4.666 4.350 -0.001 0.000 0.286 108 T C 1.098 175.436 174.700 -0.604 0.000 1.026 108 T CA -0.110 61.881 62.100 -0.182 0.000 1.031 108 T CB 1.271 70.002 68.868 -0.228 0.000 1.046 108 T HN 0.996 nan 8.240 nan 0.000 0.479 109 H N 0.981 119.396 119.070 -1.092 0.000 2.460 109 H HA -0.122 4.433 4.556 -0.001 0.000 0.297 109 H C 1.445 176.226 175.328 -0.912 0.000 1.103 109 H CA 2.013 56.916 56.048 -1.909 0.000 1.292 109 H CB -0.124 28.750 29.762 -1.481 0.000 1.376 109 H HN 0.559 nan 8.280 nan 0.000 0.531 110 D N -0.220 119.538 120.400 -1.070 0.000 2.363 110 D HA 0.038 4.677 4.640 -0.001 0.000 0.226 110 D C 1.704 177.777 176.300 -0.379 0.000 1.020 110 D CA 0.697 54.298 54.000 -0.665 0.000 0.892 110 D CB -0.444 39.985 40.800 -0.619 0.000 0.900 110 D HN 0.719 nan 8.370 nan 0.000 0.531 111 G N -0.477 108.117 108.800 -0.343 0.000 2.175 111 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.244 111 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.244 111 G C 0.243 175.016 174.900 -0.211 0.000 0.982 111 G CA 0.145 45.135 45.100 -0.184 0.000 0.641 111 G HN 0.407 nan 8.290 nan 0.000 0.527 112 S N -0.265 115.271 115.700 -0.273 0.000 2.549 112 S HA 0.525 4.995 4.470 -0.001 0.000 0.279 112 S C 0.412 174.783 174.600 -0.382 0.000 1.321 112 S CA -0.016 58.000 58.200 -0.306 0.000 1.054 112 S CB 2.006 65.043 63.200 -0.271 0.000 0.899 112 S HN 0.742 nan 8.310 nan 0.000 0.497 113 V N 4.613 124.159 119.914 -0.613 0.000 2.604 113 V HA 0.507 4.627 4.120 -0.001 0.000 0.305 113 V C -0.271 175.387 176.094 -0.726 0.000 1.043 113 V CA -0.601 61.237 62.300 -0.769 0.000 0.888 113 V CB 1.767 32.826 31.823 -1.273 0.000 0.995 113 V HN 0.874 nan 8.190 nan 0.000 0.429 114 M N 5.319 124.663 119.600 -0.427 0.000 2.253 114 M HA 0.642 5.122 4.480 -0.001 0.000 0.314 114 M C -2.196 174.087 176.300 -0.028 0.000 1.019 114 M CA -0.554 54.606 55.300 -0.232 0.000 0.932 114 M CB 1.683 34.194 32.600 -0.149 0.000 1.606 114 M HN 0.661 nan 8.290 nan 0.000 0.430 115 F N 6.693 126.570 119.950 -0.120 0.000 2.539 115 F HA 0.603 5.130 4.527 -0.001 0.000 0.318 115 F C -1.585 174.219 175.800 0.007 0.000 1.135 115 F CA -1.134 56.862 58.000 -0.006 0.000 0.915 115 F CB 1.278 40.377 39.000 0.165 0.000 1.176 115 F HN 0.489 nan 8.300 nan 0.000 0.440 116 I N 8.045 128.396 120.570 -0.365 0.000 2.862 116 I HA 0.242 4.411 4.170 -0.001 0.000 0.285 116 I C -2.505 173.321 176.117 -0.485 0.000 1.339 116 I CA -1.564 59.511 61.300 -0.376 0.000 1.002 116 I CB 0.804 38.671 38.000 -0.222 0.000 1.618 116 I HN 0.300 nan 8.210 nan 0.000 0.593 117 P HA 0.251 nan 4.420 nan 0.000 0.276 117 P C -0.298 176.890 177.300 -0.188 0.000 1.230 117 P CA -0.063 62.764 63.100 -0.456 0.000 0.776 117 P CB 1.572 32.974 31.700 -0.496 0.000 0.888 118 A N 3.915 126.660 122.820 -0.124 0.000 2.309 118 A HA 0.474 4.794 4.320 -0.001 0.000 0.298 118 A C -0.064 177.447 177.584 -0.121 0.000 1.165 118 A CA -0.295 51.744 52.037 0.003 0.000 0.821 118 A CB 0.415 19.466 19.000 0.084 0.000 1.102 118 A HN 0.600 nan 8.150 nan 0.000 0.500 119 Q N 0.493 120.110 119.800 -0.305 0.000 2.416 119 Q HA 0.495 4.835 4.340 -0.001 0.000 0.281 119 Q C -0.872 174.874 176.000 -0.424 0.000 1.067 119 Q CA -0.791 54.796 55.803 -0.360 0.000 0.809 119 Q CB 2.878 31.389 28.738 -0.378 0.000 1.418 119 Q HN 0.769 nan 8.270 nan 0.000 0.411 120 R N 1.664 122.041 120.500 -0.205 0.000 2.445 120 R HA 0.612 4.952 4.340 -0.001 0.000 0.308 120 R C -1.722 174.565 176.300 -0.021 0.000 0.961 120 R CA -0.625 55.405 56.100 -0.117 0.000 0.862 120 R CB 0.930 31.200 30.300 -0.050 0.000 1.144 120 R HN 0.563 nan 8.270 nan 0.000 0.447 121 L N 2.379 123.655 121.223 0.088 0.000 2.410 121 L HA 0.462 4.802 4.340 -0.001 0.000 0.270 121 L C -1.375 175.646 176.870 0.252 0.000 0.983 121 L CA -0.017 54.945 54.840 0.203 0.000 0.822 121 L CB 2.519 44.804 42.059 0.377 0.000 1.285 121 L HN 0.500 nan 8.230 nan 0.000 0.409 122 S N 5.264 121.084 115.700 0.200 0.000 2.438 122 S HA 0.699 5.169 4.470 -0.001 0.000 0.316 122 S C -0.724 174.021 174.600 0.243 0.000 1.084 122 S CA -0.389 57.916 58.200 0.176 0.000 1.107 122 S CB 0.243 63.488 63.200 0.074 0.000 0.981 122 S HN 0.504 nan 8.310 nan 0.000 0.466 123 F N 0.490 120.453 119.950 0.021 0.000 2.598 123 F HA 0.688 5.214 4.527 -0.001 0.000 0.327 123 F C -0.044 175.762 175.800 0.010 0.000 1.057 123 F CA -1.845 56.159 58.000 0.007 0.000 0.957 123 F CB 0.730 39.726 39.000 -0.008 0.000 1.278 123 F HN 0.361 nan 8.300 nan 0.000 0.484 124 M N 2.755 122.348 119.600 -0.012 0.000 2.336 124 M HA 0.255 4.734 4.480 -0.001 0.000 0.371 124 M C -0.470 175.716 176.300 -0.189 0.000 1.542 124 M CA 0.247 55.488 55.300 -0.098 0.000 0.959 124 M CB -0.309 32.298 32.600 0.011 0.000 2.033 124 M HN 0.783 nan 8.290 nan 0.000 0.472 125 c N 3.579 122.035 118.600 -0.240 0.000 3.158 125 c HA 0.237 4.807 4.570 -0.001 0.000 0.428 125 c C -1.352 172.656 174.090 -0.137 0.000 0.985 125 c CA -0.974 55.232 56.329 -0.204 0.000 1.240 125 c CB 1.322 43.552 42.510 -0.466 0.000 1.615 125 c HN 0.947 nan 8.230 nan 0.000 0.570 126 D N 7.016 127.370 120.400 -0.076 0.000 2.365 126 D HA 0.383 5.023 4.640 -0.001 0.000 0.237 126 D C -0.899 175.354 176.300 -0.078 0.000 1.190 126 D CA -1.760 52.200 54.000 -0.066 0.000 0.867 126 D CB 1.518 42.290 40.800 -0.046 0.000 1.050 126 D HN 0.560 nan 8.370 nan 0.000 0.491 127 P HA 0.003 nan 4.420 nan 0.000 0.245 127 P C 0.041 177.282 177.300 -0.098 0.000 1.206 127 P CA -0.102 62.939 63.100 -0.099 0.000 0.781 127 P CB -0.002 31.669 31.700 -0.047 0.000 0.994 128 T N 1.156 115.670 114.554 -0.067 0.000 2.709 128 T HA 0.234 4.583 4.350 -0.001 0.000 0.269 128 T C 1.469 176.126 174.700 -0.072 0.000 1.008 128 T CA 1.799 63.867 62.100 -0.053 0.000 1.194 128 T CB -0.539 68.306 68.868 -0.040 0.000 0.986 128 T HN 0.428 nan 8.240 nan 0.000 0.508 129 G N 2.349 111.113 108.800 -0.059 0.000 2.201 129 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.212 129 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.212 129 G C 1.019 175.869 174.900 -0.083 0.000 0.994 129 G CA 0.087 45.147 45.100 -0.067 0.000 0.644 129 G HN 0.728 nan 8.290 nan 0.000 0.508 130 V N 1.864 121.723 119.914 -0.092 0.000 3.078 130 V HA 0.015 4.134 4.120 -0.001 0.000 0.265 130 V C 2.136 178.244 176.094 0.024 0.000 1.122 130 V CA 2.773 65.017 62.300 -0.094 0.000 1.141 130 V CB -0.221 31.549 31.823 -0.089 0.000 0.735 130 V HN 0.662 nan 8.190 nan 0.000 0.498 131 D N -0.404 120.012 120.400 0.026 0.000 2.367 131 D HA 0.012 4.652 4.640 -0.001 0.000 0.207 131 D C 1.352 177.660 176.300 0.013 0.000 1.034 131 D CA 0.789 54.812 54.000 0.038 0.000 0.861 131 D CB -0.050 40.771 40.800 0.036 0.000 0.943 131 D HN 0.593 nan 8.370 nan 0.000 0.515 132 S N 0.553 116.249 115.700 -0.006 0.000 2.606 132 S HA -0.014 4.456 4.470 -0.001 0.000 0.257 132 S C 1.300 175.894 174.600 -0.011 0.000 1.327 132 S CA -0.170 58.023 58.200 -0.012 0.000 0.984 132 S CB 2.188 65.373 63.200 -0.025 0.000 0.941 132 S HN -0.031 nan 8.310 nan 0.000 0.576 133 E N 0.629 120.822 120.200 -0.011 0.000 2.038 133 E HA -0.223 4.127 4.350 -0.001 0.000 0.195 133 E C 1.801 178.393 176.600 -0.013 0.000 1.000 133 E CA 2.284 58.679 56.400 -0.008 0.000 0.803 133 E CB -0.401 29.294 29.700 -0.008 0.000 0.750 133 E HN 0.853 nan 8.360 nan 0.000 0.448 134 E N -0.749 119.436 120.200 -0.024 0.000 2.447 134 E HA 0.112 4.462 4.350 -0.001 0.000 0.195 134 E C 0.788 177.354 176.600 -0.056 0.000 1.028 134 E CA 0.496 56.877 56.400 -0.032 0.000 0.876 134 E CB -0.058 29.623 29.700 -0.032 0.000 0.885 134 E HN 0.353 nan 8.360 nan 0.000 0.500 135 G N 0.450 109.206 108.800 -0.073 0.000 2.601 135 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.261 135 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.261 135 G C -0.335 174.443 174.900 -0.203 0.000 1.289 135 G CA -0.128 44.888 45.100 -0.140 0.000 0.920 135 G HN 0.366 nan 8.290 nan 0.000 0.571 136 V N -1.208 118.481 119.914 -0.375 0.000 3.158 136 V HA 0.899 5.018 4.120 -0.001 0.000 0.311 136 V C -0.114 175.781 176.094 -0.332 0.000 1.181 136 V CA 0.301 62.392 62.300 -0.349 0.000 1.054 136 V CB 2.366 33.962 31.823 -0.378 0.000 1.085 136 V HN 1.481 nan 8.190 nan 0.000 0.446 137 T N 1.918 116.372 114.554 -0.167 0.000 2.840 137 T HA 0.523 4.872 4.350 -0.001 0.000 0.287 137 T C -0.843 173.878 174.700 0.036 0.000 0.991 137 T CA -0.203 61.877 62.100 -0.033 0.000 0.964 137 T CB 0.782 69.644 68.868 -0.010 0.000 0.954 137 T HN 0.773 nan 8.240 nan 0.000 0.438 138 c N 2.595 121.299 118.600 0.172 0.000 2.562 138 c HA 1.008 5.577 4.570 -0.001 0.000 0.332 138 c C 0.362 174.596 174.090 0.240 0.000 1.201 138 c CA -0.512 55.968 56.329 0.251 0.000 1.803 138 c CB 1.006 43.765 42.510 0.415 0.000 2.328 138 c HN 1.054 nan 8.230 nan 0.000 0.500 139 A N 0.818 123.780 122.820 0.236 0.000 2.475 139 A HA 0.856 5.176 4.320 -0.001 0.000 0.301 139 A C -1.339 176.278 177.584 0.055 0.000 1.059 139 A CA -0.458 51.637 52.037 0.098 0.000 0.710 139 A CB 1.587 20.622 19.000 0.058 0.000 1.288 139 A HN 1.411 nan 8.150 nan 0.000 0.408 140 V N 2.123 121.949 119.914 -0.147 0.000 2.668 140 V HA 0.530 4.650 4.120 -0.001 0.000 0.304 140 V C -0.909 175.049 176.094 -0.226 0.000 1.071 140 V CA -0.768 61.383 62.300 -0.248 0.000 0.894 140 V CB 1.833 33.284 31.823 -0.619 0.000 1.008 140 V HN 0.930 nan 8.190 nan 0.000 0.425 141 K N 5.505 125.778 120.400 -0.212 0.000 2.154 141 K HA 0.594 4.914 4.320 -0.001 0.000 0.264 141 K C -1.358 174.869 176.600 -0.622 0.000 1.008 141 K CA -0.053 56.093 56.287 -0.236 0.000 0.937 141 K CB 1.216 33.628 32.500 -0.146 0.000 1.002 141 K HN 0.569 nan 8.250 nan 0.000 0.469 142 F N -0.337 119.361 119.950 -0.419 0.000 2.551 142 F HA 0.601 5.128 4.527 -0.000 0.000 0.316 142 F C 0.499 176.053 175.800 -0.410 0.000 1.089 142 F CA -0.406 57.373 58.000 -0.368 0.000 0.915 142 F CB 2.777 41.765 39.000 -0.021 0.000 1.186 142 F HN 0.674 nan 8.300 nan 0.000 0.456 143 G N 0.365 109.065 108.800 -0.167 0.000 2.489 143 G HA2 0.370 4.330 3.960 -0.001 0.000 0.291 143 G HA3 0.370 4.330 3.960 -0.001 0.000 0.291 143 G C -1.609 173.521 174.900 0.383 0.000 1.487 143 G CA -0.914 44.246 45.100 0.100 0.000 0.795 143 G HN 0.646 nan 8.290 nan 0.000 0.513 144 S N -0.336 115.606 115.700 0.402 0.000 2.558 144 S HA 0.081 4.551 4.470 -0.001 0.000 0.288 144 S C 1.081 176.001 174.600 0.533 0.000 1.318 144 S CA 0.174 58.642 58.200 0.446 0.000 1.056 144 S CB 0.276 63.740 63.200 0.439 0.000 0.853 144 S HN 0.628 nan 8.310 nan 0.000 0.505 145 W N 4.102 125.561 121.300 0.265 0.000 2.453 145 W HA 0.009 4.668 4.660 -0.001 0.000 0.289 145 W C 1.233 177.803 176.519 0.085 0.000 1.215 145 W CA 1.410 58.852 57.345 0.162 0.000 1.297 145 W CB 0.085 29.604 29.460 0.099 0.000 1.113 145 W HN 0.726 nan 8.180 nan 0.000 0.551 146 V N -3.557 116.440 119.914 0.139 0.000 3.451 146 V HA 0.273 4.393 4.120 -0.001 0.000 0.288 146 V C -0.634 175.376 176.094 -0.140 0.000 1.502 146 V CA -0.257 61.995 62.300 -0.081 0.000 1.026 146 V CB -0.904 30.836 31.823 -0.138 0.000 0.840 146 V HN -0.052 nan 8.190 nan 0.000 0.437 147 Y N 2.699 123.099 120.300 0.167 0.000 2.330 147 Y HA 0.707 5.257 4.550 -0.001 0.000 0.336 147 Y C 1.190 177.145 175.900 0.092 0.000 1.036 147 Y CA -0.042 58.138 58.100 0.132 0.000 1.125 147 Y CB 1.619 40.170 38.460 0.151 0.000 1.194 147 Y HN 0.307 nan 8.280 nan 0.000 0.469 148 S N 0.849 116.613 115.700 0.107 0.000 2.641 148 S HA 0.256 4.726 4.470 -0.001 0.000 0.261 148 S C 1.506 176.005 174.600 -0.167 0.000 1.257 148 S CA -0.242 57.782 58.200 -0.293 0.000 0.983 148 S CB 0.789 63.634 63.200 -0.591 0.000 0.990 148 S HN 0.917 nan 8.310 nan 0.000 0.572 149 G N -0.655 107.923 108.800 -0.370 0.000 2.598 149 G HA2 0.022 3.981 3.960 -0.001 0.000 0.215 149 G HA3 0.022 3.981 3.960 -0.001 0.000 0.215 149 G C 0.643 175.520 174.900 -0.038 0.000 1.131 149 G CA 0.058 45.042 45.100 -0.193 0.000 0.785 149 G HN 0.576 nan 8.290 nan 0.000 0.539 150 F N 0.690 120.594 119.950 -0.078 0.000 2.456 150 F HA 0.186 4.713 4.527 -0.001 0.000 0.298 150 F C 2.353 178.152 175.800 -0.003 0.000 1.104 150 F CA 0.521 58.501 58.000 -0.033 0.000 1.435 150 F CB 0.064 39.044 39.000 -0.033 0.000 1.078 150 F HN 0.195 nan 8.300 nan 0.000 0.546 151 E N -0.705 119.618 120.200 0.205 0.000 2.206 151 E HA 0.252 4.602 4.350 -0.001 0.000 0.195 151 E C 0.220 176.837 176.600 0.029 0.000 0.935 151 E CA 0.486 56.965 56.400 0.132 0.000 0.875 151 E CB 0.749 30.606 29.700 0.262 0.000 0.841 151 E HN 0.073 nan 8.360 nan 0.000 0.477 152 I N 1.574 122.180 120.570 0.060 0.000 2.439 152 I HA 0.215 4.384 4.170 -0.001 0.000 0.285 152 I C -1.177 174.979 176.117 0.064 0.000 1.021 152 I CA -0.846 60.475 61.300 0.037 0.000 1.091 152 I CB 1.713 39.746 38.000 0.055 0.000 1.242 152 I HN -0.074 nan 8.210 nan 0.000 0.439 153 D N 7.677 128.112 120.400 0.057 0.000 2.317 153 D HA 0.402 5.042 4.640 -0.001 0.000 0.234 153 D C -0.561 175.779 176.300 0.066 0.000 1.112 153 D CA -0.092 53.941 54.000 0.055 0.000 0.840 153 D CB 1.086 41.917 40.800 0.052 0.000 1.078 153 D HN 0.318 nan 8.370 nan 0.000 0.486 154 L N 3.322 124.585 121.223 0.066 0.000 2.399 154 L HA 0.467 4.806 4.340 -0.001 0.000 0.266 154 L C 0.522 177.425 176.870 0.054 0.000 1.114 154 L CA -0.377 54.506 54.840 0.072 0.000 0.804 154 L CB 1.010 43.118 42.059 0.082 0.000 1.146 154 L HN 0.313 nan 8.230 nan 0.000 0.451 155 K N 0.542 120.972 120.400 0.051 0.000 2.551 155 K HA 0.468 4.788 4.320 -0.001 0.000 0.269 155 K C -1.247 175.369 176.600 0.027 0.000 0.949 155 K CA -0.538 55.772 56.287 0.038 0.000 0.849 155 K CB 2.313 34.836 32.500 0.038 0.000 1.411 155 K HN 0.714 nan 8.250 nan 0.000 0.432 156 T N -1.389 113.178 114.554 0.021 0.000 2.924 156 T HA 0.337 4.686 4.350 -0.001 0.000 0.291 156 T C 0.204 174.909 174.700 0.007 0.000 1.045 156 T CA -0.733 61.373 62.100 0.010 0.000 1.015 156 T CB 1.431 70.310 68.868 0.019 0.000 1.103 156 T HN 0.450 nan 8.240 nan 0.000 0.496 157 D N 0.357 120.757 120.400 -0.000 0.000 2.289 157 D HA 0.124 4.763 4.640 -0.001 0.000 0.207 157 D C 0.733 177.036 176.300 0.003 0.000 0.966 157 D CA 1.019 55.019 54.000 -0.000 0.000 0.868 157 D CB 0.551 41.348 40.800 -0.006 0.000 0.943 157 D HN 0.698 nan 8.370 nan 0.000 0.514 158 T N -0.132 114.426 114.554 0.006 0.000 2.885 158 T HA 0.124 4.474 4.350 -0.001 0.000 0.322 158 T C -0.807 173.902 174.700 0.014 0.000 1.387 158 T CA -0.703 61.402 62.100 0.009 0.000 1.041 158 T CB 1.803 70.675 68.868 0.007 0.000 1.287 158 T HN -0.172 nan 8.240 nan 0.000 0.491 159 D N 1.482 121.889 120.400 0.012 0.000 2.349 159 D HA 0.042 4.682 4.640 -0.001 0.000 0.215 159 D C 0.292 176.598 176.300 0.010 0.000 1.016 159 D CA 0.145 54.153 54.000 0.013 0.000 0.870 159 D CB 0.191 40.997 40.800 0.009 0.000 0.917 159 D HN 0.323 nan 8.370 nan 0.000 0.524 160 Q N 1.216 121.022 119.800 0.009 0.000 2.296 160 Q HA 0.201 4.541 4.340 -0.001 0.000 0.263 160 Q C -0.155 175.853 176.000 0.015 0.000 1.026 160 Q CA -0.305 55.503 55.803 0.007 0.000 0.912 160 Q CB 1.778 30.520 28.738 0.006 0.000 1.198 160 Q HN 0.055 nan 8.270 nan 0.000 0.407 161 V N 3.210 123.130 119.914 0.010 0.000 2.585 161 V HA -0.085 4.035 4.120 -0.001 0.000 0.296 161 V C 0.613 176.720 176.094 0.022 0.000 1.035 161 V CA -0.210 62.105 62.300 0.024 0.000 1.084 161 V CB 0.740 32.558 31.823 -0.008 0.000 0.953 161 V HN 0.627 nan 8.190 nan 0.000 0.483 162 D N 4.418 124.841 120.400 0.038 0.000 2.382 162 D HA 0.088 4.727 4.640 -0.001 0.000 0.259 162 D C 0.497 176.822 176.300 0.041 0.000 1.224 162 D CA 0.341 54.364 54.000 0.038 0.000 0.894 162 D CB 0.777 41.606 40.800 0.048 0.000 1.127 162 D HN 0.471 nan 8.370 nan 0.000 0.487 163 L N 2.826 124.071 121.223 0.037 0.000 2.693 163 L HA 0.026 4.366 4.340 -0.001 0.000 0.235 163 L C 2.069 178.993 176.870 0.089 0.000 1.127 163 L CA -0.036 54.836 54.840 0.054 0.000 0.914 163 L CB 0.060 42.117 42.059 -0.002 0.000 1.193 163 L HN 0.359 nan 8.230 nan 0.000 0.502 164 S N -1.997 113.745 115.700 0.070 0.000 2.507 164 S HA -0.068 4.402 4.470 -0.001 0.000 0.235 164 S C 1.490 176.142 174.600 0.086 0.000 0.988 164 S CA 0.860 59.103 58.200 0.072 0.000 0.944 164 S CB -0.071 63.164 63.200 0.058 0.000 0.762 164 S HN 0.267 nan 8.310 nan 0.000 0.526 165 S N -0.014 115.741 115.700 0.092 0.000 2.650 165 S HA 0.332 4.801 4.470 -0.001 0.000 0.240 165 S C -0.335 174.315 174.600 0.085 0.000 1.007 165 S CA -0.728 57.517 58.200 0.076 0.000 0.984 165 S CB -0.155 63.067 63.200 0.037 0.000 0.910 165 S HN 0.630 nan 8.310 nan 0.000 0.509 166 Y N 2.720 123.031 120.300 0.018 0.000 2.526 166 Y HA 0.161 4.710 4.550 -0.001 0.000 0.330 166 Y C 0.058 176.015 175.900 0.096 0.000 1.156 166 Y CA -0.865 57.258 58.100 0.038 0.000 1.419 166 Y CB 0.121 38.594 38.460 0.021 0.000 1.250 166 Y HN 0.296 nan 8.280 nan 0.000 0.540 167 Y N 6.430 126.332 120.300 -0.664 0.000 2.770 167 Y HA 0.182 4.732 4.550 -0.001 0.000 0.342 167 Y C 0.968 176.747 175.900 -0.202 0.000 1.221 167 Y CA -0.455 57.419 58.100 -0.377 0.000 1.560 167 Y CB 0.354 38.580 38.460 -0.391 0.000 1.213 167 Y HN 0.788 nan 8.280 nan 0.000 0.525 168 A N 3.691 126.354 122.820 -0.262 0.000 2.019 168 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 168 A C 1.797 179.103 177.584 -0.464 0.000 1.164 168 A CA 1.768 53.667 52.037 -0.229 0.000 0.644 168 A CB -0.359 18.582 19.000 -0.099 0.000 0.805 168 A HN 0.644 nan 8.150 nan 0.000 0.449 169 S N -0.229 114.797 115.700 -1.123 0.000 2.574 169 S HA 0.223 4.693 4.470 -0.001 0.000 0.242 169 S C 0.580 174.692 174.600 -0.813 0.000 0.982 169 S CA 0.127 57.818 58.200 -0.849 0.000 0.977 169 S CB -0.147 62.707 63.200 -0.576 0.000 0.814 169 S HN 0.566 nan 8.310 nan 0.000 0.464 170 S N 1.751 117.019 115.700 -0.720 0.000 2.560 170 S HA 0.059 4.529 4.470 -0.001 0.000 0.276 170 S C 1.370 175.918 174.600 -0.087 0.000 1.350 170 S CA -0.100 58.020 58.200 -0.134 0.000 1.024 170 S CB 0.427 63.635 63.200 0.013 0.000 0.864 170 S HN 0.212 nan 8.310 nan 0.000 0.536 171 K N 1.701 122.046 120.400 -0.092 0.000 2.442 171 K HA -0.005 4.314 4.320 -0.001 0.000 0.198 171 K C -0.556 175.681 176.600 -0.604 0.000 1.042 171 K CA 0.960 57.015 56.287 -0.387 0.000 0.958 171 K CB -0.249 31.920 32.500 -0.552 0.000 0.766 171 K HN 0.654 nan 8.250 nan 0.000 0.474 172 Y N 1.301 121.689 120.300 0.148 0.000 2.361 172 Y HA 0.168 4.717 4.550 -0.001 0.000 0.337 172 Y C -0.102 175.935 175.900 0.228 0.000 0.965 172 Y CA -1.573 56.649 58.100 0.203 0.000 1.091 172 Y CB 1.258 39.848 38.460 0.218 0.000 1.182 172 Y HN -0.013 nan 8.280 nan 0.000 0.450 173 E N 2.890 123.257 120.200 0.280 0.000 2.249 173 E HA 0.457 4.806 4.350 -0.001 0.000 0.280 173 E C -0.818 175.831 176.600 0.080 0.000 1.016 173 E CA -0.751 55.743 56.400 0.158 0.000 0.830 173 E CB 1.403 31.157 29.700 0.090 0.000 1.081 173 E HN 0.351 nan 8.360 nan 0.000 0.395 174 I N 4.186 124.658 120.570 -0.163 0.000 2.396 174 I HA -0.003 4.167 4.170 -0.001 0.000 0.289 174 I C 1.033 177.109 176.117 -0.068 0.000 1.056 174 I CA -0.137 61.056 61.300 -0.179 0.000 1.365 174 I CB 0.639 38.353 38.000 -0.477 0.000 1.407 174 I HN 0.804 nan 8.210 nan 0.000 0.509 175 L N 4.656 125.884 121.223 0.009 0.000 2.249 175 L HA 0.038 4.377 4.340 -0.001 0.000 0.207 175 L C 0.644 177.506 176.870 -0.012 0.000 1.090 175 L CA 0.595 55.437 54.840 0.003 0.000 0.802 175 L CB -0.161 41.909 42.059 0.019 0.000 0.947 175 L HN 0.805 nan 8.230 nan 0.000 0.453 176 S N -1.178 114.516 115.700 -0.011 0.000 2.558 176 S HA 0.741 5.211 4.470 -0.001 0.000 0.277 176 S C -1.087 173.500 174.600 -0.022 0.000 1.143 176 S CA -0.477 57.711 58.200 -0.019 0.000 0.865 176 S CB 2.060 65.255 63.200 -0.008 0.000 1.102 176 S HN 0.088 nan 8.310 nan 0.000 0.454 177 A N 1.811 124.609 122.820 -0.036 0.000 2.402 177 A HA 0.881 5.201 4.320 -0.001 0.000 0.291 177 A C -0.152 177.408 177.584 -0.039 0.000 1.051 177 A CA -0.293 51.716 52.037 -0.047 0.000 0.716 177 A CB 1.232 20.187 19.000 -0.074 0.000 1.223 177 A HN 1.815 nan 8.150 nan 0.000 0.425 178 T N -0.086 114.444 114.554 -0.041 0.000 2.924 178 T HA 0.747 5.097 4.350 -0.001 0.000 0.291 178 T C -0.734 173.940 174.700 -0.043 0.000 1.045 178 T CA -0.690 61.393 62.100 -0.028 0.000 1.015 178 T CB 1.612 70.471 68.868 -0.015 0.000 1.103 178 T HN 0.876 nan 8.240 nan 0.000 0.496 179 Q N 0.792 120.585 119.800 -0.012 0.000 2.309 179 Q HA 0.594 4.934 4.340 -0.001 0.000 0.270 179 Q C -1.456 174.556 176.000 0.021 0.000 1.023 179 Q CA -0.902 54.904 55.803 0.004 0.000 0.758 179 Q CB 1.587 30.377 28.738 0.086 0.000 1.247 179 Q HN 0.655 nan 8.270 nan 0.000 0.455 180 T N 1.761 116.325 114.554 0.016 0.000 2.812 180 T HA 0.383 4.733 4.350 -0.001 0.000 0.282 180 T C -0.540 174.177 174.700 0.028 0.000 0.990 180 T CA -0.789 61.322 62.100 0.019 0.000 0.960 180 T CB 1.600 70.475 68.868 0.011 0.000 0.948 180 T HN 0.571 nan 8.240 nan 0.000 0.438 181 R N 2.639 123.156 120.500 0.028 0.000 2.401 181 R HA 0.201 4.541 4.340 -0.001 0.000 0.299 181 R C -0.603 175.707 176.300 0.018 0.000 1.064 181 R CA 0.007 56.125 56.100 0.029 0.000 1.000 181 R CB 0.404 30.720 30.300 0.026 0.000 0.973 181 R HN 0.636 nan 8.270 nan 0.000 0.438 182 Q N 2.888 122.699 119.800 0.017 0.000 2.333 182 Q HA 0.327 4.667 4.340 -0.001 0.000 0.267 182 Q C -1.187 174.795 176.000 -0.030 0.000 1.012 182 Q CA -0.884 54.919 55.803 -0.001 0.000 0.824 182 Q CB 2.968 31.712 28.738 0.010 0.000 1.290 182 Q HN 0.393 nan 8.270 nan 0.000 0.449 183 V N 3.762 123.635 119.914 -0.069 0.000 2.348 183 V HA 0.195 4.315 4.120 -0.001 0.000 0.270 183 V C -0.285 175.662 176.094 -0.246 0.000 1.037 183 V CA -0.558 61.647 62.300 -0.158 0.000 0.872 183 V CB 1.045 32.780 31.823 -0.145 0.000 1.002 183 V HN 0.657 nan 8.190 nan 0.000 0.464 184 Q N 3.212 122.814 119.800 -0.331 0.000 2.293 184 Q HA 0.472 4.812 4.340 -0.001 0.000 0.261 184 Q C -0.939 174.673 176.000 -0.647 0.000 0.960 184 Q CA -0.459 55.087 55.803 -0.429 0.000 0.882 184 Q CB 2.294 30.745 28.738 -0.480 0.000 1.275 184 Q HN 0.754 nan 8.270 nan 0.000 0.445 185 H N 1.525 120.407 119.070 -0.314 0.000 2.551 185 H HA 0.320 4.875 4.556 -0.001 0.000 0.321 185 H C -0.876 174.293 175.328 -0.264 0.000 1.028 185 H CA -0.315 55.589 56.048 -0.241 0.000 1.215 185 H CB 0.624 30.326 29.762 -0.099 0.000 1.414 185 H HN 0.400 nan 8.280 nan 0.000 0.480 186 Y N 0.531 120.909 120.300 0.130 0.000 2.320 186 Y HA 0.073 4.623 4.550 -0.001 0.000 0.324 186 Y C 1.498 177.420 175.900 0.037 0.000 1.190 186 Y CA -0.881 57.231 58.100 0.020 0.000 1.215 186 Y CB 1.352 39.745 38.460 -0.112 0.000 1.221 186 Y HN 0.660 nan 8.280 nan 0.000 0.486 187 S N -1.544 114.267 115.700 0.185 0.000 2.603 187 S HA -0.089 4.380 4.470 -0.001 0.000 0.220 187 S C 1.539 176.181 174.600 0.070 0.000 0.967 187 S CA 0.391 58.649 58.200 0.098 0.000 0.920 187 S CB -1.140 62.099 63.200 0.065 0.000 0.773 187 S HN 0.855 nan 8.310 nan 0.000 0.529 188 C N 0.100 119.442 119.300 0.069 0.000 2.464 188 C HA 0.413 4.873 4.460 -0.001 0.000 0.278 188 C C 0.954 175.981 174.990 0.063 0.000 1.375 188 C CA -1.103 57.933 59.018 0.030 0.000 1.761 188 C CB -1.757 25.964 27.740 -0.032 0.000 1.944 188 C HN 0.608 nan 8.230 nan 0.000 0.509 189 C N 0.206 119.579 119.300 0.121 0.000 2.783 189 C HA 0.529 4.989 4.460 -0.001 0.000 0.312 189 C C -1.725 173.372 174.990 0.179 0.000 1.182 189 C CA -0.542 58.576 59.018 0.167 0.000 1.432 189 C CB 1.407 29.305 27.740 0.263 0.000 1.933 189 C HN 0.218 nan 8.230 nan 0.000 0.473 190 P HA 0.061 nan 4.420 nan 0.000 0.230 190 P C -0.095 177.266 177.300 0.102 0.000 1.168 190 P CA 0.866 64.038 63.100 0.119 0.000 0.793 190 P CB 0.243 32.013 31.700 0.116 0.000 0.851 191 E N 1.839 122.072 120.200 0.055 0.000 2.373 191 E HA 0.185 4.535 4.350 -0.001 0.000 0.267 191 E C -2.135 174.259 176.600 -0.342 0.000 1.032 191 E CA -1.971 54.242 56.400 -0.311 0.000 0.889 191 E CB -0.530 28.913 29.700 -0.429 0.000 0.984 191 E HN 0.259 nan 8.360 nan 0.000 0.425 192 P HA 0.151 nan 4.420 nan 0.000 0.282 192 P C -1.298 175.580 177.300 -0.702 0.000 1.249 192 P CA -0.339 62.441 63.100 -0.534 0.000 0.806 192 P CB 0.524 31.948 31.700 -0.461 0.000 0.984 193 Y N 1.055 121.136 120.300 -0.365 0.000 2.409 193 Y HA 0.504 5.054 4.550 -0.000 0.000 0.343 193 Y C 0.622 176.427 175.900 -0.158 0.000 0.973 193 Y CA -0.647 57.342 58.100 -0.185 0.000 1.064 193 Y CB 1.703 40.114 38.460 -0.082 0.000 1.207 193 Y HN 0.168 nan 8.280 nan 0.000 0.452 194 I N 3.042 123.656 120.570 0.073 0.000 2.750 194 I HA 0.518 4.687 4.170 -0.001 0.000 0.308 194 I C -1.113 175.087 176.117 0.138 0.000 1.016 194 I CA -0.647 60.685 61.300 0.054 0.000 1.098 194 I CB 2.006 40.020 38.000 0.024 0.000 1.279 194 I HN 0.679 nan 8.210 nan 0.000 0.454 195 D N 2.361 122.819 120.400 0.096 0.000 2.622 195 D HA 0.467 5.107 4.640 -0.001 0.000 0.255 195 D C -1.468 174.872 176.300 0.066 0.000 1.246 195 D CA -0.530 53.520 54.000 0.083 0.000 0.795 195 D CB 1.609 42.457 40.800 0.080 0.000 1.369 195 D HN 0.143 nan 8.370 nan 0.000 0.425 196 V N 1.055 121.021 119.914 0.085 0.000 2.384 196 V HA 0.470 4.590 4.120 -0.001 0.000 0.287 196 V C -0.492 175.656 176.094 0.091 0.000 1.020 196 V CA -0.791 61.571 62.300 0.102 0.000 0.850 196 V CB 1.179 33.098 31.823 0.160 0.000 0.987 196 V HN 0.639 nan 8.190 nan 0.000 0.436 197 N N 4.168 122.891 118.700 0.040 0.000 2.462 197 N HA 0.307 5.047 4.740 -0.001 0.000 0.242 197 N C -0.845 174.638 175.510 -0.046 0.000 1.010 197 N CA -0.423 52.631 53.050 0.006 0.000 0.939 197 N CB 1.138 39.631 38.487 0.010 0.000 1.127 197 N HN 0.579 nan 8.380 nan 0.000 0.509 198 L N 5.391 126.544 121.223 -0.117 0.000 2.295 198 L HA 0.416 4.756 4.340 -0.001 0.000 0.288 198 L C -1.163 175.608 176.870 -0.165 0.000 1.079 198 L CA -0.280 54.405 54.840 -0.259 0.000 0.830 198 L CB 0.451 42.182 42.059 -0.547 0.000 1.200 198 L HN 0.256 nan 8.230 nan 0.000 0.438 199 V N 6.207 126.060 119.914 -0.101 0.000 2.384 199 V HA 0.509 4.628 4.120 -0.001 0.000 0.287 199 V C -0.270 175.814 176.094 -0.017 0.000 1.020 199 V CA -0.614 61.667 62.300 -0.032 0.000 0.850 199 V CB 1.686 33.503 31.823 -0.009 0.000 0.987 199 V HN 0.471 nan 8.190 nan 0.000 0.436 200 V N 5.071 125.013 119.914 0.047 0.000 2.487 200 V HA 0.494 4.614 4.120 -0.001 0.000 0.298 200 V C -0.162 176.063 176.094 0.218 0.000 1.028 200 V CA -0.888 61.471 62.300 0.098 0.000 0.860 200 V CB 1.967 33.842 31.823 0.086 0.000 0.991 200 V HN 0.829 nan 8.190 nan 0.000 0.427 201 K N 5.317 125.816 120.400 0.165 0.000 2.307 201 K HA 0.740 5.059 4.320 -0.001 0.000 0.263 201 K C -1.333 175.398 176.600 0.218 0.000 0.973 201 K CA -0.419 55.944 56.287 0.126 0.000 0.846 201 K CB 1.262 33.782 32.500 0.032 0.000 1.100 201 K HN 0.629 nan 8.250 nan 0.000 0.438 202 F N 1.219 121.161 119.950 -0.014 0.000 2.685 202 F HA 0.633 5.160 4.527 -0.001 0.000 0.315 202 F C -1.168 174.659 175.800 0.045 0.000 1.126 202 F CA -1.246 56.758 58.000 0.007 0.000 0.950 202 F CB 1.095 40.101 39.000 0.011 0.000 1.360 202 F HN 0.504 nan 8.300 nan 0.000 0.469 203 R N 0.092 120.752 120.500 0.267 0.000 2.795 203 R HA 0.535 4.875 4.340 -0.001 0.000 0.268 203 R C -1.454 175.079 176.300 0.388 0.000 1.041 203 R CA -1.049 55.165 56.100 0.191 0.000 0.927 203 R CB 1.689 32.034 30.300 0.074 0.000 1.235 203 R HN 0.796 nan 8.270 nan 0.000 0.463 204 E N 1.161 121.540 120.200 0.298 0.000 2.408 204 E HA 0.174 4.523 4.350 -0.001 0.000 0.259 204 E C -0.458 176.169 176.600 0.045 0.000 1.110 204 E CA 0.059 56.556 56.400 0.161 0.000 0.929 204 E CB 0.576 30.332 29.700 0.093 0.000 0.971 204 E HN 0.447 nan 8.360 nan 0.000 0.438 205 R N 0.000 120.463 120.500 -0.062 0.000 2.786 205 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 205 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 205 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535