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 2j63_1_B DATA FIRST_RESID 90 DATA SEQUENCE IRTAEALAAL NAKKSEKEIW SDVVPFVRRT TDSDFDPSRM YKFITWNVAG DATA SEQUENCE LRGLLKKNAS ALRAFMEAEK PDVLCLQETK LNVDEADANA TLGVVDGYSF DATA SEQUENCE VDHPCAFKRG YSGTRTYMKN STTVKGLHAR CTRGFALPSE XXXXXXXXXX DATA SEQUENCE XLVEGAGDEE GRVLTTFLSP DPDXXXXSSR IALVNTYVAN SGMGLTRLPY DATA SEQUENCE RVQSFDPSMR EYLHRLDTWA TENAAXXXXX XXXXXSSPHG FIWAGDLNVA DATA SEQUENCE ERDYDRYYAG TFKSMQECSG FAPEERMSFR ETMQRTNSVD IFRQLYPQAG DATA SEQUENCE PVYSFWSQRI NGRPRNLGWR LDYFVVSSRL ASYVVDCFPM PTVMGSDHCP DATA SEQUENCE FQMWMRHP 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 90 I HA 0.000 nan 4.170 nan 0.000 0.288 90 I C 0.000 176.120 176.117 0.004 0.000 1.063 90 I CA 0.000 61.303 61.300 0.006 0.000 1.566 90 I CB 0.000 38.005 38.000 0.007 0.000 1.214 91 R N 2.160 122.662 120.500 0.003 0.000 2.445 91 R HA 0.462 4.803 4.340 0.002 0.000 0.308 91 R C 0.019 176.320 176.300 0.001 0.000 0.961 91 R CA -0.176 55.924 56.100 0.001 0.000 0.862 91 R CB 1.528 31.828 30.300 -0.001 0.000 1.144 91 R HN 0.222 nan 8.270 nan 0.000 0.447 92 T N -0.156 114.397 114.554 -0.001 0.000 2.855 92 T HA 0.055 4.406 4.350 0.002 0.000 0.314 92 T C 1.560 176.261 174.700 0.002 0.000 1.077 92 T CA 0.173 62.273 62.100 -0.000 0.000 1.095 92 T CB 1.153 70.019 68.868 -0.002 0.000 0.987 92 T HN 0.653 nan 8.240 nan 0.000 0.546 93 A N 1.546 124.368 122.820 0.003 0.000 1.917 93 A HA -0.114 4.207 4.320 0.002 0.000 0.219 93 A C 2.326 179.914 177.584 0.007 0.000 1.182 93 A CA 2.239 54.280 52.037 0.006 0.000 0.633 93 A CB -1.301 17.703 19.000 0.006 0.000 0.819 93 A HN 1.064 nan 8.150 nan 0.000 0.448 94 E N -0.335 119.868 120.200 0.005 0.000 2.085 94 E HA -0.130 4.221 4.350 0.002 0.000 0.194 94 E C 2.136 178.740 176.600 0.006 0.000 0.994 94 E CA 1.252 57.656 56.400 0.007 0.000 0.801 94 E CB -0.305 29.398 29.700 0.004 0.000 0.743 94 E HN 0.555 nan 8.360 nan 0.000 0.453 95 A N 0.605 123.425 122.820 -0.000 0.000 1.908 95 A HA -0.183 4.138 4.320 0.002 0.000 0.218 95 A C 2.154 179.737 177.584 -0.003 0.000 1.181 95 A CA 1.359 53.392 52.037 -0.007 0.000 0.627 95 A CB -0.709 18.285 19.000 -0.011 0.000 0.818 95 A HN 0.374 nan 8.150 nan 0.000 0.445 96 L N -0.489 120.736 121.223 0.004 0.000 2.046 96 L HA -0.088 4.253 4.340 0.002 0.000 0.208 96 L C 2.834 179.716 176.870 0.020 0.000 1.077 96 L CA 1.915 56.761 54.840 0.010 0.000 0.747 96 L CB -0.515 41.550 42.059 0.011 0.000 0.896 96 L HN 0.368 nan 8.230 nan 0.000 0.432 97 A N -0.670 122.163 122.820 0.022 0.000 1.908 97 A HA -0.174 4.147 4.320 0.002 0.000 0.218 97 A C 2.404 180.018 177.584 0.049 0.000 1.181 97 A CA 1.800 53.856 52.037 0.033 0.000 0.627 97 A CB -1.130 17.887 19.000 0.028 0.000 0.818 97 A HN 0.515 nan 8.150 nan 0.000 0.445 98 A N -0.888 121.958 122.820 0.045 0.000 2.015 98 A HA 0.057 4.378 4.320 0.002 0.000 0.219 98 A C 2.143 179.778 177.584 0.084 0.000 1.163 98 A CA 1.302 53.381 52.037 0.070 0.000 0.646 98 A CB -0.445 18.579 19.000 0.040 0.000 0.806 98 A HN 0.503 nan 8.150 nan 0.000 0.448 99 L N -0.577 120.668 121.223 0.037 0.000 2.109 99 L HA -0.110 4.231 4.340 0.002 0.000 0.207 99 L C 1.917 178.827 176.870 0.067 0.000 1.086 99 L CA 0.985 55.835 54.840 0.017 0.000 0.760 99 L CB -0.243 41.814 42.059 -0.004 0.000 0.910 99 L HN 0.368 nan 8.230 nan 0.000 0.437 100 N N 0.314 119.058 118.700 0.074 0.000 2.354 100 N HA 0.017 4.758 4.740 0.002 0.000 0.179 100 N C 0.629 176.205 175.510 0.110 0.000 1.021 100 N CA 0.700 53.797 53.050 0.080 0.000 0.887 100 N CB -0.134 38.387 38.487 0.057 0.000 0.974 100 N HN 0.179 nan 8.380 nan 0.000 0.437 101 A N 1.629 124.527 122.820 0.131 0.000 2.409 101 A HA 0.174 4.496 4.320 0.002 0.000 0.262 101 A C 0.429 178.121 177.584 0.179 0.000 1.113 101 A CA -0.194 51.919 52.037 0.127 0.000 0.790 101 A CB 0.444 19.507 19.000 0.104 0.000 1.046 101 A HN -0.009 nan 8.150 nan 0.000 0.496 102 K N 1.864 122.341 120.400 0.128 0.000 2.185 102 K HA 0.368 4.689 4.320 0.002 0.000 0.271 102 K C -0.616 176.004 176.600 0.035 0.000 1.013 102 K CA -0.044 56.327 56.287 0.139 0.000 0.943 102 K CB 1.089 33.658 32.500 0.117 0.000 0.998 102 K HN 0.642 nan 8.250 nan 0.000 0.468 103 K N 1.064 121.471 120.400 0.011 0.000 2.565 103 K HA 0.126 4.447 4.320 0.002 0.000 0.249 103 K C -0.829 175.822 176.600 0.085 0.000 0.958 103 K CA -0.307 55.904 56.287 -0.127 0.000 0.806 103 K CB 2.094 34.224 32.500 -0.617 0.000 1.194 103 K HN 0.566 nan 8.250 nan 0.000 0.434 104 S N 1.162 116.868 115.700 0.010 0.000 2.617 104 S HA 0.058 4.529 4.470 0.002 0.000 0.269 104 S C 1.170 175.585 174.600 -0.309 0.000 1.292 104 S CA -0.225 57.919 58.200 -0.094 0.000 1.010 104 S CB 1.298 64.457 63.200 -0.069 0.000 0.944 104 S HN 0.764 nan 8.310 nan 0.000 0.536 105 E N 1.974 121.680 120.200 -0.822 0.000 2.085 105 E HA -0.234 4.117 4.350 0.002 0.000 0.194 105 E C 1.918 178.462 176.600 -0.094 0.000 0.994 105 E CA 1.452 57.477 56.400 -0.625 0.000 0.801 105 E CB -0.218 29.012 29.700 -0.784 0.000 0.743 105 E HN 0.765 nan 8.360 nan 0.000 0.453 106 K N 0.820 121.149 120.400 -0.119 0.000 2.089 106 K HA -0.220 4.101 4.320 0.002 0.000 0.210 106 K C 1.850 178.459 176.600 0.014 0.000 1.048 106 K CA 2.094 58.365 56.287 -0.027 0.000 0.926 106 K CB -0.242 32.232 32.500 -0.043 0.000 0.714 106 K HN 0.258 nan 8.250 nan 0.000 0.448 107 E N 0.830 121.025 120.200 -0.009 0.000 2.474 107 E HA -0.051 4.300 4.350 0.002 0.000 0.194 107 E C 1.953 178.551 176.600 -0.003 0.000 1.041 107 E CA 0.579 56.974 56.400 -0.009 0.000 0.874 107 E CB -0.079 29.605 29.700 -0.027 0.000 0.914 107 E HN 0.664 nan 8.360 nan 0.000 0.498 108 I N -4.304 116.287 120.570 0.035 0.000 3.790 108 I HA 0.253 4.424 4.170 0.002 0.000 0.305 108 I C 0.943 177.013 176.117 -0.080 0.000 1.253 108 I CA -0.361 60.948 61.300 0.015 0.000 1.355 108 I CB -0.199 37.836 38.000 0.058 0.000 1.137 108 I HN -0.101 nan 8.210 nan 0.000 0.435 109 W N 2.091 123.381 121.300 -0.017 0.000 3.388 109 W HA 0.319 4.981 4.660 0.002 0.000 0.324 109 W C 2.315 178.787 176.519 -0.078 0.000 1.250 109 W CA -0.046 57.270 57.345 -0.048 0.000 1.809 109 W CB -0.044 29.410 29.460 -0.009 0.000 1.083 109 W HN 0.018 nan 8.180 nan 0.000 0.685 110 S N 0.571 116.304 115.700 0.056 0.000 2.343 110 S HA -0.178 4.293 4.470 0.002 0.000 0.219 110 S C 1.050 175.637 174.600 -0.022 0.000 1.033 110 S CA 1.700 59.910 58.200 0.018 0.000 1.014 110 S CB -0.196 63.003 63.200 -0.002 0.000 0.915 110 S HN 0.181 nan 8.310 nan 0.000 0.435 111 D N 0.773 121.121 120.400 -0.086 0.000 2.340 111 D HA 0.148 4.789 4.640 0.002 0.000 0.220 111 D C -0.229 175.972 176.300 -0.164 0.000 1.039 111 D CA 0.074 54.013 54.000 -0.101 0.000 0.866 111 D CB 0.011 40.755 40.800 -0.094 0.000 0.913 111 D HN 0.121 nan 8.370 nan 0.000 0.523 112 V N 1.898 121.684 119.914 -0.214 0.000 2.488 112 V HA 0.189 4.310 4.120 0.002 0.000 0.277 112 V C 0.554 176.631 176.094 -0.028 0.000 1.046 112 V CA -0.651 61.497 62.300 -0.254 0.000 0.986 112 V CB 1.248 32.841 31.823 -0.383 0.000 0.989 112 V HN 0.009 nan 8.190 nan 0.000 0.475 113 V N 4.064 123.978 119.914 -0.000 0.000 2.769 113 V HA 0.710 4.831 4.120 0.002 0.000 0.312 113 V C -2.604 173.561 176.094 0.119 0.000 1.058 113 V CA -2.979 59.358 62.300 0.061 0.000 0.952 113 V CB 1.499 33.348 31.823 0.044 0.000 1.019 113 V HN 0.650 nan 8.190 nan 0.000 0.445 114 P HA 0.074 nan 4.420 nan 0.000 0.266 114 P C -0.829 176.575 177.300 0.173 0.000 1.193 114 P CA 0.218 63.402 63.100 0.141 0.000 0.770 114 P CB 0.055 31.804 31.700 0.081 0.000 0.836 115 F N 4.543 124.528 119.950 0.057 0.000 2.444 115 F HA 0.345 4.873 4.527 0.002 0.000 0.360 115 F C -0.508 175.295 175.800 0.006 0.000 1.106 115 F CA -0.539 57.481 58.000 0.032 0.000 1.170 115 F CB 0.265 39.284 39.000 0.031 0.000 1.113 115 F HN -0.002 nan 8.300 nan 0.000 0.521 116 V N 8.617 128.177 119.914 -0.591 0.000 2.349 116 V HA 0.389 4.510 4.120 0.002 0.000 0.284 116 V C -0.059 175.582 176.094 -0.755 0.000 1.014 116 V CA -0.888 61.038 62.300 -0.623 0.000 0.826 116 V CB 0.707 32.388 31.823 -0.237 0.000 1.009 116 V HN 0.857 nan 8.190 nan 0.000 0.431 117 R N 5.066 124.930 120.500 -1.060 0.000 2.504 117 R HA 0.056 4.397 4.340 0.002 0.000 0.291 117 R C 1.240 177.439 176.300 -0.167 0.000 0.974 117 R CA 0.309 56.066 56.100 -0.571 0.000 1.077 117 R CB 0.315 30.352 30.300 -0.438 0.000 0.926 117 R HN 0.809 nan 8.270 nan 0.000 0.407 118 R N 1.778 122.337 120.500 0.097 0.000 2.235 118 R HA -0.045 4.296 4.340 0.002 0.000 0.213 118 R C 0.205 176.493 176.300 -0.019 0.000 1.059 118 R CA 1.428 57.547 56.100 0.033 0.000 0.997 118 R CB 0.175 30.488 30.300 0.021 0.000 0.884 118 R HN 0.781 nan 8.270 nan 0.000 0.462 119 T N -2.567 111.939 114.554 -0.079 0.000 2.940 119 T HA 0.412 4.763 4.350 0.002 0.000 0.288 119 T C 0.061 174.685 174.700 -0.126 0.000 1.045 119 T CA -0.746 61.312 62.100 -0.070 0.000 1.018 119 T CB 2.156 70.985 68.868 -0.064 0.000 1.151 119 T HN 0.071 nan 8.240 nan 0.000 0.529 120 T N -1.635 112.919 114.554 0.000 0.000 2.932 120 T HA 0.397 4.749 4.350 0.002 0.000 0.289 120 T C 0.354 175.156 174.700 0.171 0.000 1.039 120 T CA -0.776 61.328 62.100 0.007 0.000 1.024 120 T CB 1.438 70.313 68.868 0.013 0.000 1.090 120 T HN 0.499 nan 8.240 nan 0.000 0.496 121 D N 1.141 121.629 120.400 0.147 0.000 2.265 121 D HA -0.099 4.542 4.640 0.002 0.000 0.208 121 D C 2.018 178.466 176.300 0.248 0.000 0.977 121 D CA 1.689 55.855 54.000 0.276 0.000 0.871 121 D CB -0.112 40.781 40.800 0.155 0.000 0.925 121 D HN 0.740 nan 8.370 nan 0.000 0.485 122 S N -0.220 115.576 115.700 0.160 0.000 2.603 122 S HA -0.024 4.447 4.470 0.002 0.000 0.220 122 S C 1.182 175.843 174.600 0.101 0.000 0.967 122 S CA 0.043 58.305 58.200 0.104 0.000 0.920 122 S CB 0.303 63.538 63.200 0.058 0.000 0.773 122 S HN 0.017 nan 8.310 nan 0.000 0.529 123 D N 0.779 121.296 120.400 0.194 0.000 2.317 123 D HA 0.107 4.748 4.640 0.002 0.000 0.211 123 D C -0.031 176.275 176.300 0.011 0.000 0.966 123 D CA 0.210 54.320 54.000 0.183 0.000 0.876 123 D CB -0.138 40.885 40.800 0.372 0.000 0.927 123 D HN 0.457 nan 8.370 nan 0.000 0.519 124 F N 2.127 121.852 119.950 -0.374 0.000 2.541 124 F HA 0.045 4.573 4.527 0.003 0.000 0.378 124 F C 0.435 175.995 175.800 -0.398 0.000 1.068 124 F CA -0.459 57.064 58.000 -0.796 0.000 1.199 124 F CB 0.550 38.906 39.000 -1.073 0.000 1.091 124 F HN -0.323 nan 8.300 nan 0.000 0.555 125 D N 8.750 128.549 120.400 -1.001 0.000 2.473 125 D HA 0.312 4.953 4.640 0.002 0.000 0.226 125 D C -2.056 173.679 176.300 -0.942 0.000 1.089 125 D CA -2.508 51.068 54.000 -0.708 0.000 0.883 125 D CB 1.479 41.990 40.800 -0.481 0.000 1.029 125 D HN 0.219 nan 8.370 nan 0.000 0.517 126 P HA -0.095 nan 4.420 nan 0.000 0.225 126 P C 1.039 178.224 177.300 -0.191 0.000 1.148 126 P CA 0.804 63.718 63.100 -0.310 0.000 0.779 126 P CB 0.241 31.939 31.700 -0.004 0.000 0.780 127 S N -2.048 113.523 115.700 -0.215 0.000 2.548 127 S HA 0.157 4.628 4.470 0.002 0.000 0.215 127 S C 1.588 176.057 174.600 -0.217 0.000 0.976 127 S CA -0.012 58.114 58.200 -0.123 0.000 0.908 127 S CB -0.242 62.903 63.200 -0.092 0.000 0.781 127 S HN 0.029 nan 8.310 nan 0.000 0.519 128 R N -0.592 119.652 120.500 -0.426 0.000 2.541 128 R HA 0.504 4.845 4.340 0.002 0.000 0.332 128 R C -0.528 175.260 176.300 -0.853 0.000 0.951 128 R CA 0.087 55.753 56.100 -0.723 0.000 1.136 128 R CB 0.677 30.692 30.300 -0.475 0.000 1.449 128 R HN 0.376 nan 8.270 nan 0.000 0.531 129 M N -0.241 118.980 119.600 -0.631 0.000 2.619 129 M HA 0.420 4.901 4.480 0.002 0.000 0.297 129 M C -1.478 174.717 176.300 -0.174 0.000 1.229 129 M CA -0.973 54.040 55.300 -0.478 0.000 0.860 129 M CB 2.187 34.386 32.600 -0.669 0.000 1.741 129 M HN -0.219 nan 8.290 nan 0.000 0.462 130 Y N 0.461 120.829 120.300 0.114 0.000 2.420 130 Y HA 0.574 5.124 4.550 0.001 0.000 0.334 130 Y C -0.269 175.536 175.900 -0.159 0.000 1.094 130 Y CA -1.265 56.798 58.100 -0.063 0.000 1.126 130 Y CB 1.151 39.400 38.460 -0.351 0.000 1.217 130 Y HN 0.429 nan 8.280 nan 0.000 0.462 131 K N 2.873 123.241 120.400 -0.053 0.000 2.307 131 K HA 0.575 4.896 4.320 0.002 0.000 0.263 131 K C -2.011 174.441 176.600 -0.247 0.000 0.973 131 K CA -0.396 55.794 56.287 -0.161 0.000 0.846 131 K CB 0.514 32.839 32.500 -0.291 0.000 1.100 131 K HN 0.478 nan 8.250 nan 0.000 0.438 132 F N 4.885 124.970 119.950 0.225 0.000 2.495 132 F HA 0.524 5.053 4.527 0.003 0.000 0.327 132 F C 0.073 176.046 175.800 0.289 0.000 1.103 132 F CA -1.064 57.083 58.000 0.246 0.000 0.949 132 F CB 1.356 40.499 39.000 0.238 0.000 1.142 132 F HN 0.391 nan 8.300 nan 0.000 0.457 133 I N 0.958 121.878 120.570 0.583 0.000 2.828 133 I HA 0.739 4.910 4.170 0.002 0.000 0.302 133 I C -1.094 175.337 176.117 0.523 0.000 1.101 133 I CA -0.153 61.490 61.300 0.572 0.000 1.031 133 I CB 2.476 40.720 38.000 0.405 0.000 1.231 133 I HN 0.587 nan 8.210 nan 0.000 0.427 134 T N 5.111 119.915 114.554 0.417 0.000 2.887 134 T HA 0.621 4.972 4.350 0.002 0.000 0.288 134 T C -2.254 172.614 174.700 0.279 0.000 1.021 134 T CA -0.221 62.008 62.100 0.215 0.000 1.000 134 T CB 1.179 69.981 68.868 -0.110 0.000 1.034 134 T HN 0.627 nan 8.240 nan 0.000 0.467 135 W N 5.571 126.862 121.300 -0.014 0.000 3.423 135 W HA 0.416 5.077 4.660 0.002 0.000 0.330 135 W C -1.561 174.886 176.519 -0.119 0.000 1.102 135 W CA -1.224 56.088 57.345 -0.055 0.000 1.261 135 W CB 0.892 30.293 29.460 -0.098 0.000 1.283 135 W HN 0.621 nan 8.180 nan 0.000 0.447 136 N N 3.831 122.495 118.700 -0.061 0.000 2.406 136 N HA 0.173 4.914 4.740 0.002 0.000 0.251 136 N C 0.617 175.783 175.510 -0.575 0.000 1.069 136 N CA 0.228 53.032 53.050 -0.410 0.000 0.947 136 N CB 1.491 39.549 38.487 -0.715 0.000 1.111 136 N HN 0.404 nan 8.380 nan 0.000 0.497 137 V N 1.815 121.299 119.914 -0.716 0.000 3.608 137 V HA 0.362 4.483 4.120 0.002 0.000 0.269 137 V C 1.003 176.836 176.094 -0.435 0.000 1.245 137 V CA 0.402 62.201 62.300 -0.834 0.000 1.138 137 V CB -1.313 29.971 31.823 -0.898 0.000 0.841 137 V HN 0.740 nan 8.190 nan 0.000 0.451 138 A N 0.147 122.763 122.820 -0.339 0.000 2.466 138 A HA 0.250 4.571 4.320 0.002 0.000 0.295 138 A C 1.174 178.638 177.584 -0.200 0.000 1.465 138 A CA 1.189 53.096 52.037 -0.218 0.000 0.744 138 A CB -1.872 17.092 19.000 -0.060 0.000 1.098 138 A HN 2.709 nan 8.150 nan 0.000 0.402 139 G N -1.688 106.966 108.800 -0.242 0.000 3.035 139 G HA2 0.181 4.143 3.960 0.002 0.000 0.674 139 G HA3 0.181 4.143 3.960 0.002 0.000 0.674 139 G C 0.103 174.882 174.900 -0.202 0.000 1.159 139 G CA 0.143 45.129 45.100 -0.189 0.000 1.098 139 G HN 1.797 nan 8.290 nan 0.000 0.473 140 L N 2.139 123.237 121.223 -0.210 0.000 2.083 140 L HA 0.026 4.367 4.340 0.002 0.000 0.209 140 L C 2.751 179.532 176.870 -0.148 0.000 1.083 140 L CA 2.829 57.547 54.840 -0.204 0.000 0.752 140 L CB -0.390 41.556 42.059 -0.189 0.000 0.899 140 L HN 0.670 nan 8.230 nan 0.000 0.433 141 R N -0.216 120.214 120.500 -0.117 0.000 2.062 141 R HA 0.040 4.381 4.340 0.002 0.000 0.231 141 R C 2.322 178.577 176.300 -0.075 0.000 1.136 141 R CA 1.271 57.322 56.100 -0.083 0.000 0.948 141 R CB -1.897 28.362 30.300 -0.068 0.000 0.845 141 R HN 0.391 nan 8.270 nan 0.000 0.430 142 G N 1.503 110.255 108.800 -0.080 0.000 2.446 142 G HA2 -0.272 3.689 3.960 0.002 0.000 0.217 142 G HA3 -0.272 3.689 3.960 0.002 0.000 0.217 142 G C 1.425 176.283 174.900 -0.070 0.000 1.168 142 G CA 0.895 45.955 45.100 -0.067 0.000 0.771 142 G HN 0.247 nan 8.290 nan 0.000 0.551 143 L N 0.099 121.258 121.223 -0.106 0.000 1.989 143 L HA 0.022 4.364 4.340 0.002 0.000 0.211 143 L C 2.692 179.521 176.870 -0.068 0.000 1.071 143 L CA 1.561 56.336 54.840 -0.108 0.000 0.749 143 L CB -0.296 41.639 42.059 -0.207 0.000 0.890 143 L HN 0.207 nan 8.230 nan 0.000 0.431 144 L N -1.014 120.165 121.223 -0.072 0.000 2.291 144 L HA -0.141 4.200 4.340 0.002 0.000 0.214 144 L C 2.356 179.211 176.870 -0.025 0.000 1.120 144 L CA 0.931 55.745 54.840 -0.042 0.000 0.799 144 L CB -0.256 41.775 42.059 -0.047 0.000 0.925 144 L HN 0.222 nan 8.230 nan 0.000 0.446 145 K N -0.696 119.685 120.400 -0.030 0.000 2.305 145 K HA -0.042 4.279 4.320 0.002 0.000 0.199 145 K C 1.983 178.575 176.600 -0.013 0.000 1.047 145 K CA 0.402 56.677 56.287 -0.020 0.000 0.976 145 K CB 0.243 32.730 32.500 -0.023 0.000 0.765 145 K HN 0.014 nan 8.250 nan 0.000 0.474 146 K N 0.447 120.838 120.400 -0.015 0.000 2.217 146 K HA -0.025 4.296 4.320 0.002 0.000 0.202 146 K C 0.233 176.835 176.600 0.003 0.000 1.051 146 K CA 0.715 56.998 56.287 -0.006 0.000 0.952 146 K CB 0.140 32.636 32.500 -0.006 0.000 0.736 146 K HN 0.043 nan 8.250 nan 0.000 0.453 147 N N -0.874 117.828 118.700 0.005 0.000 3.151 147 N HA 0.100 4.841 4.740 0.002 0.000 0.219 147 N C -0.212 175.308 175.510 0.017 0.000 1.434 147 N CA 0.209 53.268 53.050 0.015 0.000 0.767 147 N CB 0.558 39.063 38.487 0.029 0.000 1.564 147 N HN -0.087 nan 8.380 nan 0.000 0.612 148 A N 1.006 123.834 122.820 0.014 0.000 2.139 148 A HA -0.075 4.246 4.320 0.002 0.000 0.221 148 A C 1.617 179.216 177.584 0.025 0.000 1.159 148 A CA 1.745 53.790 52.037 0.014 0.000 0.662 148 A CB -0.076 18.933 19.000 0.016 0.000 0.796 148 A HN 0.482 nan 8.150 nan 0.000 0.463 149 S N -1.193 114.527 115.700 0.033 0.000 2.556 149 S HA 0.368 4.839 4.470 0.002 0.000 0.216 149 S C 1.945 176.581 174.600 0.061 0.000 0.970 149 S CA 0.403 58.629 58.200 0.044 0.000 0.912 149 S CB -0.019 63.207 63.200 0.043 0.000 0.790 149 S HN 0.763 nan 8.310 nan 0.000 0.504 150 A N 1.849 124.707 122.820 0.063 0.000 1.927 150 A HA -0.129 4.192 4.320 0.002 0.000 0.220 150 A C 1.910 179.575 177.584 0.134 0.000 1.185 150 A CA 1.371 53.469 52.037 0.101 0.000 0.639 150 A CB -0.489 18.565 19.000 0.090 0.000 0.820 150 A HN 0.440 nan 8.150 nan 0.000 0.451 151 L N -0.901 120.369 121.223 0.079 0.000 2.162 151 L HA -0.020 4.322 4.340 0.002 0.000 0.205 151 L C 2.636 179.529 176.870 0.039 0.000 1.086 151 L CA 1.492 56.362 54.840 0.051 0.000 0.778 151 L CB -1.226 40.806 42.059 -0.045 0.000 0.928 151 L HN 0.475 nan 8.230 nan 0.000 0.446 152 R N 0.066 120.590 120.500 0.041 0.000 2.080 152 R HA -0.151 4.190 4.340 0.002 0.000 0.236 152 R C 2.231 178.560 176.300 0.048 0.000 1.137 152 R CA 1.609 57.732 56.100 0.038 0.000 0.943 152 R CB -0.569 29.759 30.300 0.047 0.000 0.846 152 R HN 0.298 nan 8.270 nan 0.000 0.431 153 A N 0.743 123.609 122.820 0.077 0.000 1.929 153 A HA -0.132 4.189 4.320 0.002 0.000 0.216 153 A C 1.972 179.606 177.584 0.083 0.000 1.176 153 A CA 0.875 52.956 52.037 0.073 0.000 0.628 153 A CB -0.484 18.564 19.000 0.081 0.000 0.816 153 A HN 0.378 nan 8.150 nan 0.000 0.444 154 F N 0.066 120.001 119.950 -0.026 0.000 2.163 154 F HA -0.090 4.439 4.527 0.003 0.000 0.297 154 F C 2.180 177.940 175.800 -0.067 0.000 1.094 154 F CA 1.527 59.500 58.000 -0.045 0.000 1.290 154 F CB -0.127 38.851 39.000 -0.037 0.000 1.017 154 F HN 0.058 nan 8.300 nan 0.000 0.483 155 M N 0.191 119.726 119.600 -0.107 0.000 2.117 155 M HA -0.174 4.308 4.480 0.002 0.000 0.262 155 M C 2.163 178.375 176.300 -0.147 0.000 1.065 155 M CA 1.661 56.819 55.300 -0.238 0.000 1.114 155 M CB -1.344 31.078 32.600 -0.297 0.000 1.361 155 M HN 0.230 nan 8.290 nan 0.000 0.408 156 E N 0.814 120.972 120.200 -0.070 0.000 2.038 156 E HA -0.119 4.232 4.350 0.002 0.000 0.195 156 E C 1.926 178.487 176.600 -0.065 0.000 1.000 156 E CA 2.067 58.453 56.400 -0.024 0.000 0.803 156 E CB -0.226 29.476 29.700 0.004 0.000 0.750 156 E HN 0.399 nan 8.360 nan 0.000 0.448 157 A N -0.408 122.344 122.820 -0.114 0.000 2.067 157 A HA -0.094 4.227 4.320 0.002 0.000 0.219 157 A C 1.975 179.448 177.584 -0.185 0.000 1.158 157 A CA 1.775 53.738 52.037 -0.123 0.000 0.661 157 A CB -0.311 18.625 19.000 -0.107 0.000 0.801 157 A HN 0.265 nan 8.150 nan 0.000 0.452 158 E N -0.970 119.044 120.200 -0.310 0.000 2.399 158 E HA 0.139 4.490 4.350 0.002 0.000 0.205 158 E C 0.004 176.486 176.600 -0.196 0.000 0.906 158 E CA 0.065 56.265 56.400 -0.334 0.000 0.998 158 E CB 0.098 29.390 29.700 -0.681 0.000 1.002 158 E HN 0.390 nan 8.360 nan 0.000 0.501 159 K N 1.098 121.436 120.400 -0.103 0.000 3.177 159 K HA -0.167 4.154 4.320 0.002 0.000 0.266 159 K C -2.401 174.253 176.600 0.090 0.000 0.937 159 K CA 0.686 57.008 56.287 0.058 0.000 0.702 159 K CB -1.488 31.038 32.500 0.043 0.000 1.365 159 K HN 0.307 nan 8.250 nan 0.000 0.466 160 P HA 0.039 nan 4.420 nan 0.000 0.274 160 P C 0.172 177.633 177.300 0.269 0.000 1.231 160 P CA -0.108 63.068 63.100 0.126 0.000 0.790 160 P CB 0.695 32.483 31.700 0.147 0.000 0.951 161 D N -0.225 120.287 120.400 0.187 0.000 2.162 161 D HA -0.007 4.634 4.640 0.002 0.000 0.203 161 D C 0.501 176.979 176.300 0.296 0.000 0.967 161 D CA 1.306 55.411 54.000 0.175 0.000 0.840 161 D CB 0.416 41.246 40.800 0.051 0.000 0.972 161 D HN 0.186 nan 8.370 nan 0.000 0.482 162 V N 0.514 120.677 119.914 0.414 0.000 2.808 162 V HA 0.521 4.642 4.120 0.002 0.000 0.308 162 V C -1.980 174.398 176.094 0.474 0.000 1.099 162 V CA -0.971 61.609 62.300 0.466 0.000 0.920 162 V CB 2.437 34.518 31.823 0.429 0.000 1.014 162 V HN -0.088 nan 8.190 nan 0.000 0.425 163 L N 7.178 128.668 121.223 0.444 0.000 2.349 163 L HA 0.816 5.157 4.340 0.002 0.000 0.278 163 L C -0.638 176.469 176.870 0.396 0.000 0.996 163 L CA 0.127 55.210 54.840 0.405 0.000 0.825 163 L CB 1.179 43.421 42.059 0.304 0.000 1.243 163 L HN 0.889 nan 8.230 nan 0.000 0.412 164 C N 5.920 125.416 119.300 0.327 0.000 2.303 164 C HA 0.654 5.115 4.460 0.002 0.000 0.326 164 C C -0.055 175.044 174.990 0.183 0.000 1.285 164 C CA -0.841 58.317 59.018 0.233 0.000 1.675 164 C CB 0.206 28.051 27.740 0.175 0.000 2.289 164 C HN 0.709 nan 8.230 nan 0.000 0.512 165 L N 5.049 126.345 121.223 0.122 0.000 2.346 165 L HA 0.630 4.972 4.340 0.002 0.000 0.274 165 L C -0.349 176.474 176.870 -0.079 0.000 1.007 165 L CA -0.351 54.495 54.840 0.011 0.000 0.818 165 L CB 1.622 43.680 42.059 -0.002 0.000 1.284 165 L HN 0.657 nan 8.230 nan 0.000 0.424 166 Q N 1.456 121.136 119.800 -0.200 0.000 2.484 166 Q HA 0.392 4.733 4.340 0.002 0.000 0.285 166 Q C -0.705 174.971 176.000 -0.539 0.000 1.097 166 Q CA -0.789 54.824 55.803 -0.316 0.000 0.802 166 Q CB 2.119 30.722 28.738 -0.224 0.000 1.444 166 Q HN 0.643 nan 8.270 nan 0.000 0.429 167 E N 0.384 120.132 120.200 -0.753 0.000 2.320 167 E HA -0.214 4.137 4.350 0.002 0.000 0.234 167 E C 0.344 176.691 176.600 -0.422 0.000 1.183 167 E CA 0.828 56.805 56.400 -0.705 0.000 0.713 167 E CB -1.481 27.771 29.700 -0.747 0.000 1.226 167 E HN 0.928 nan 8.360 nan 0.000 0.382 168 T N -2.124 112.236 114.554 -0.325 0.000 2.867 168 T HA -0.149 4.202 4.350 0.002 0.000 0.268 168 T C 1.084 175.667 174.700 -0.194 0.000 1.057 168 T CA 1.125 63.083 62.100 -0.237 0.000 1.136 168 T CB -0.108 68.652 68.868 -0.180 0.000 0.874 168 T HN 0.415 nan 8.240 nan 0.000 0.466 169 K N 0.427 120.714 120.400 -0.188 0.000 3.274 169 K HA -0.133 4.188 4.320 0.002 0.000 0.300 169 K C -0.231 176.325 176.600 -0.074 0.000 1.230 169 K CA 0.322 56.537 56.287 -0.120 0.000 0.884 169 K CB -2.153 30.276 32.500 -0.118 0.000 1.242 169 K HN 0.513 nan 8.250 nan 0.000 0.467 170 L N 1.322 122.497 121.223 -0.080 0.000 2.467 170 L HA 0.085 4.426 4.340 0.002 0.000 0.270 170 L C 0.899 177.752 176.870 -0.029 0.000 1.205 170 L CA -0.223 54.584 54.840 -0.055 0.000 0.828 170 L CB 0.195 42.218 42.059 -0.059 0.000 1.101 170 L HN 0.075 nan 8.230 nan 0.000 0.479 171 N N 0.558 119.247 118.700 -0.018 0.000 2.473 171 N HA 0.102 4.843 4.740 0.002 0.000 0.291 171 N C 0.599 176.109 175.510 -0.001 0.000 1.083 171 N CA -0.361 52.684 53.050 -0.007 0.000 0.951 171 N CB 2.362 40.844 38.487 -0.009 0.000 1.164 171 N HN 0.400 nan 8.380 nan 0.000 0.480 172 V N 1.328 121.246 119.914 0.005 0.000 2.871 172 V HA -0.128 3.993 4.120 0.002 0.000 0.256 172 V C 1.414 177.518 176.094 0.017 0.000 1.082 172 V CA 1.549 63.857 62.300 0.012 0.000 1.105 172 V CB -0.303 31.531 31.823 0.018 0.000 0.713 172 V HN 0.695 nan 8.190 nan 0.000 0.473 173 D N -0.554 119.852 120.400 0.011 0.000 2.355 173 D HA -0.108 4.534 4.640 0.002 0.000 0.218 173 D C 0.850 177.157 176.300 0.012 0.000 1.004 173 D CA 0.246 54.253 54.000 0.011 0.000 0.880 173 D CB -0.150 40.654 40.800 0.006 0.000 0.911 173 D HN 0.601 nan 8.370 nan 0.000 0.528 174 E N 0.612 120.819 120.200 0.011 0.000 2.364 174 E HA 0.355 4.706 4.350 0.002 0.000 0.270 174 E C 1.108 177.721 176.600 0.023 0.000 1.398 174 E CA -0.369 56.038 56.400 0.013 0.000 1.721 174 E CB 0.827 30.530 29.700 0.005 0.000 1.525 174 E HN 0.240 nan 8.360 nan 0.000 0.446 175 A N 1.364 124.201 122.820 0.028 0.000 1.869 175 A HA -0.306 4.015 4.320 0.002 0.000 0.218 175 A C 1.593 179.206 177.584 0.048 0.000 1.203 175 A CA 2.125 54.186 52.037 0.039 0.000 0.638 175 A CB -0.324 18.695 19.000 0.032 0.000 0.831 175 A HN 0.270 nan 8.150 nan 0.000 0.450 176 D N -0.377 120.045 120.400 0.038 0.000 2.092 176 D HA -0.037 4.604 4.640 0.002 0.000 0.193 176 D C 2.282 178.611 176.300 0.048 0.000 0.994 176 D CA 1.902 55.927 54.000 0.042 0.000 0.828 176 D CB -0.370 40.447 40.800 0.030 0.000 0.963 176 D HN 0.452 nan 8.370 nan 0.000 0.450 177 A N 0.738 123.579 122.820 0.034 0.000 1.917 177 A HA -0.258 4.063 4.320 0.002 0.000 0.219 177 A C 1.937 179.540 177.584 0.032 0.000 1.182 177 A CA 1.767 53.820 52.037 0.027 0.000 0.633 177 A CB -0.608 18.400 19.000 0.013 0.000 0.819 177 A HN 0.147 nan 8.150 nan 0.000 0.448 178 N N 0.472 119.195 118.700 0.039 0.000 2.058 178 N HA -0.084 4.657 4.740 0.002 0.000 0.191 178 N C 1.815 177.396 175.510 0.118 0.000 1.037 178 N CA 1.750 54.827 53.050 0.043 0.000 0.848 178 N CB -0.730 37.786 38.487 0.049 0.000 1.021 178 N HN 0.457 nan 8.380 nan 0.000 0.422 179 A N 0.022 122.955 122.820 0.188 0.000 2.121 179 A HA -0.069 4.252 4.320 0.002 0.000 0.218 179 A C 1.768 179.562 177.584 0.350 0.000 1.154 179 A CA 1.838 54.076 52.037 0.334 0.000 0.679 179 A CB -0.644 18.448 19.000 0.154 0.000 0.795 179 A HN 0.494 nan 8.150 nan 0.000 0.458 180 T N -3.164 111.500 114.554 0.184 0.000 3.092 180 T HA 0.465 4.816 4.350 0.002 0.000 0.258 180 T C 0.022 174.775 174.700 0.089 0.000 1.031 180 T CA -0.310 61.876 62.100 0.144 0.000 0.925 180 T CB -0.169 68.755 68.868 0.094 0.000 1.036 180 T HN 0.147 nan 8.240 nan 0.000 0.544 181 L N 2.075 123.321 121.223 0.039 0.000 2.272 181 L HA 0.723 5.064 4.340 0.002 0.000 0.289 181 L C 0.897 177.694 176.870 -0.120 0.000 1.032 181 L CA 0.770 55.589 54.840 -0.034 0.000 0.810 181 L CB 0.441 42.467 42.059 -0.056 0.000 1.205 181 L HN 0.429 nan 8.230 nan 0.000 0.422 182 G N 3.535 112.306 108.800 -0.049 0.000 2.198 182 G HA2 -0.210 3.751 3.960 0.002 0.000 0.257 182 G HA3 -0.210 3.751 3.960 0.002 0.000 0.257 182 G C 0.086 175.027 174.900 0.069 0.000 1.042 182 G CA 0.267 45.355 45.100 -0.020 0.000 0.791 182 G HN 0.999 nan 8.290 nan 0.000 0.502 183 V N -0.459 119.537 119.914 0.136 0.000 2.740 183 V HA 0.637 4.758 4.120 0.002 0.000 0.303 183 V C 0.359 176.602 176.094 0.248 0.000 1.054 183 V CA 0.329 62.808 62.300 0.300 0.000 1.106 183 V CB 1.613 33.612 31.823 0.294 0.000 0.957 183 V HN 0.741 nan 8.190 nan 0.000 0.486 184 V N 5.612 125.716 119.914 0.318 0.000 2.777 184 V HA 0.389 4.510 4.120 0.002 0.000 0.306 184 V C -0.745 175.531 176.094 0.303 0.000 1.112 184 V CA -0.982 61.458 62.300 0.234 0.000 0.917 184 V CB 1.977 33.862 31.823 0.104 0.000 1.018 184 V HN 0.944 nan 8.190 nan 0.000 0.426 185 D N 2.804 123.344 120.400 0.234 0.000 2.443 185 D HA 0.414 5.055 4.640 0.002 0.000 0.239 185 D C 1.250 177.722 176.300 0.286 0.000 1.136 185 D CA 1.850 55.981 54.000 0.217 0.000 0.879 185 D CB 1.339 42.225 40.800 0.143 0.000 1.195 185 D HN 1.094 nan 8.370 nan 0.000 0.443 186 G N 1.116 110.026 108.800 0.183 0.000 2.179 186 G HA2 -0.274 3.687 3.960 0.002 0.000 0.260 186 G HA3 -0.274 3.687 3.960 0.002 0.000 0.260 186 G C -0.177 174.667 174.900 -0.092 0.000 0.977 186 G CA 0.174 45.302 45.100 0.047 0.000 0.641 186 G HN 0.473 nan 8.290 nan 0.000 0.533 187 Y N 0.533 120.927 120.300 0.157 0.000 2.462 187 Y HA 0.661 5.213 4.550 0.004 0.000 0.346 187 Y C 0.462 176.486 175.900 0.205 0.000 0.976 187 Y CA -0.572 57.661 58.100 0.222 0.000 1.044 187 Y CB 2.334 41.008 38.460 0.356 0.000 1.230 187 Y HN 0.128 nan 8.280 nan 0.000 0.455 188 S N 3.066 118.941 115.700 0.293 0.000 2.651 188 S HA 0.723 5.194 4.470 0.002 0.000 0.291 188 S C -1.199 173.502 174.600 0.169 0.000 1.141 188 S CA -0.699 57.569 58.200 0.114 0.000 1.027 188 S CB 0.766 63.971 63.200 0.009 0.000 1.043 188 S HN 0.474 nan 8.310 nan 0.000 0.530 189 F N -0.855 119.074 119.950 -0.035 0.000 2.599 189 F HA 0.880 5.409 4.527 0.002 0.000 0.311 189 F C -1.233 174.490 175.800 -0.128 0.000 1.076 189 F CA -1.241 56.626 58.000 -0.220 0.000 0.937 189 F CB 0.685 39.268 39.000 -0.696 0.000 1.282 189 F HN 0.243 nan 8.300 nan 0.000 0.460 190 V N 1.767 121.746 119.914 0.109 0.000 2.555 190 V HA 0.396 4.517 4.120 0.002 0.000 0.302 190 V C -0.984 175.215 176.094 0.175 0.000 1.038 190 V CA -0.577 61.776 62.300 0.088 0.000 0.887 190 V CB 1.682 33.527 31.823 0.038 0.000 0.991 190 V HN 0.772 nan 8.190 nan 0.000 0.434 191 D N 1.723 122.234 120.400 0.184 0.000 2.181 191 D HA 0.371 5.012 4.640 0.002 0.000 0.248 191 D C -0.573 175.827 176.300 0.167 0.000 1.020 191 D CA -0.112 53.977 54.000 0.149 0.000 0.891 191 D CB 1.430 42.316 40.800 0.145 0.000 1.187 191 D HN 0.731 nan 8.370 nan 0.000 0.443 192 H N 2.420 121.498 119.070 0.014 0.000 2.488 192 H HA 0.255 4.813 4.556 0.002 0.000 0.237 192 H C -2.653 172.679 175.328 0.006 0.000 1.395 192 H CA -1.916 54.135 56.048 0.006 0.000 1.491 192 H CB 1.445 31.203 29.762 -0.007 0.000 1.567 192 H HN 0.124 nan 8.280 nan 0.000 0.508 193 P HA 0.014 nan 4.420 nan 0.000 0.274 193 P C 0.217 177.395 177.300 -0.204 0.000 1.231 193 P CA -0.359 62.663 63.100 -0.131 0.000 0.790 193 P CB 1.331 33.004 31.700 -0.045 0.000 0.951 194 C N 2.254 121.494 119.300 -0.101 0.000 2.629 194 C HA 0.455 4.916 4.460 0.002 0.000 0.410 194 C C 1.826 176.861 174.990 0.074 0.000 1.339 194 C CA 0.359 59.381 59.018 0.007 0.000 1.810 194 C CB -1.403 26.443 27.740 0.176 0.000 2.549 194 C HN 0.691 nan 8.230 nan 0.000 0.589 195 A N 4.974 127.853 122.820 0.098 0.000 1.943 195 A HA 0.103 4.424 4.320 0.002 0.000 0.213 195 A C 1.467 179.154 177.584 0.173 0.000 1.181 195 A CA 0.808 52.910 52.037 0.108 0.000 0.653 195 A CB -0.487 18.565 19.000 0.087 0.000 0.833 195 A HN 1.198 nan 8.150 nan 0.000 0.451 196 F N -0.495 119.448 119.950 -0.012 0.000 2.811 196 F HA 0.425 4.953 4.527 0.002 0.000 0.301 196 F C 0.145 175.898 175.800 -0.079 0.000 1.151 196 F CA -0.214 57.764 58.000 -0.036 0.000 1.412 196 F CB -0.084 38.897 39.000 -0.032 0.000 1.113 196 F HN -0.113 nan 8.300 nan 0.000 0.579 197 K N 1.434 121.732 120.400 -0.170 0.000 2.561 197 K HA 0.281 4.602 4.320 0.002 0.000 0.254 197 K C -0.818 175.736 176.600 -0.078 0.000 0.942 197 K CA -0.591 55.482 56.287 -0.357 0.000 0.818 197 K CB 2.538 34.581 32.500 -0.762 0.000 1.306 197 K HN 0.115 nan 8.250 nan 0.000 0.435 198 R N -0.067 120.378 120.500 -0.092 0.000 2.490 198 R HA 0.246 4.587 4.340 0.002 0.000 0.280 198 R C 0.644 176.952 176.300 0.013 0.000 1.077 198 R CA 0.461 56.545 56.100 -0.026 0.000 1.065 198 R CB 0.550 30.823 30.300 -0.045 0.000 1.003 198 R HN 0.888 nan 8.270 nan 0.000 0.470 199 G N 1.787 110.605 108.800 0.029 0.000 2.338 199 G HA2 -0.313 3.648 3.960 0.002 0.000 0.296 199 G HA3 -0.313 3.648 3.960 0.002 0.000 0.296 199 G C -0.867 174.099 174.900 0.109 0.000 1.040 199 G CA 0.463 45.583 45.100 0.032 0.000 1.004 199 G HN 0.620 nan 8.290 nan 0.000 0.509 200 Y N -0.611 119.658 120.300 -0.052 0.000 2.552 200 Y HA 0.531 5.083 4.550 0.002 0.000 0.337 200 Y C 0.637 176.529 175.900 -0.013 0.000 1.094 200 Y CA 0.636 58.721 58.100 -0.025 0.000 1.028 200 Y CB 1.421 39.882 38.460 0.001 0.000 1.321 200 Y HN 1.335 nan 8.280 nan 0.000 0.456 201 S N 2.834 118.226 115.700 -0.514 0.000 3.938 201 S HA 0.011 4.482 4.470 0.002 0.000 0.624 201 S C 0.233 174.670 174.600 -0.271 0.000 2.186 201 S CA 2.516 60.505 58.200 -0.352 0.000 4.144 201 S CB -1.898 61.268 63.200 -0.056 0.000 0.230 201 S HN 2.863 nan 8.310 nan 0.000 0.755 202 G N -0.518 108.200 108.800 -0.137 0.000 2.721 202 G HA2 0.338 4.300 3.960 0.002 0.000 0.686 202 G HA3 0.338 4.300 3.960 0.002 0.000 0.686 202 G C -0.287 174.522 174.900 -0.151 0.000 1.236 202 G CA 0.493 45.504 45.100 -0.149 0.000 0.786 202 G HN 1.719 nan 8.290 nan 0.000 0.616 203 T N 0.770 115.277 114.554 -0.079 0.000 2.956 203 T HA 0.759 5.110 4.350 0.002 0.000 0.312 203 T C -0.410 174.300 174.700 0.016 0.000 1.151 203 T CA -0.354 61.735 62.100 -0.017 0.000 1.024 203 T CB 1.465 70.379 68.868 0.078 0.000 1.140 203 T HN 1.148 nan 8.240 nan 0.000 0.473 204 R N 2.155 122.661 120.500 0.010 0.000 2.626 204 R HA 0.666 5.007 4.340 0.002 0.000 0.274 204 R C -1.746 174.589 176.300 0.059 0.000 1.031 204 R CA -0.493 55.613 56.100 0.010 0.000 0.898 204 R CB 1.944 32.191 30.300 -0.089 0.000 1.222 204 R HN 0.629 nan 8.270 nan 0.000 0.455 205 T N 3.577 118.173 114.554 0.071 0.000 2.841 205 T HA 0.389 4.740 4.350 0.002 0.000 0.285 205 T C -1.334 173.459 174.700 0.156 0.000 0.991 205 T CA -0.342 61.851 62.100 0.156 0.000 0.966 205 T CB 0.621 69.578 68.868 0.148 0.000 0.962 205 T HN 0.342 nan 8.240 nan 0.000 0.438 206 Y N 2.351 122.803 120.300 0.253 0.000 2.310 206 Y HA 0.631 5.181 4.550 0.001 0.000 0.326 206 Y C 0.438 176.554 175.900 0.361 0.000 1.151 206 Y CA -0.901 57.398 58.100 0.331 0.000 1.195 206 Y CB 1.204 39.821 38.460 0.262 0.000 1.210 206 Y HN 0.404 nan 8.280 nan 0.000 0.483 207 M N 3.204 123.120 119.600 0.526 0.000 2.263 207 M HA 0.289 4.770 4.480 0.002 0.000 0.295 207 M C -0.769 175.673 176.300 0.237 0.000 1.028 207 M CA -0.791 54.719 55.300 0.351 0.000 0.921 207 M CB 2.052 34.768 32.600 0.194 0.000 1.601 207 M HN 0.479 nan 8.290 nan 0.000 0.440 208 K N 2.308 122.710 120.400 0.004 0.000 2.412 208 K HA 0.123 4.444 4.320 0.002 0.000 0.281 208 K C 0.156 176.617 176.600 -0.233 0.000 1.027 208 K CA 0.390 56.374 56.287 -0.506 0.000 0.989 208 K CB 0.566 32.808 32.500 -0.429 0.000 0.935 208 K HN 0.733 nan 8.250 nan 0.000 0.475 209 N N 1.542 120.099 118.700 -0.239 0.000 2.084 209 N HA -0.238 4.503 4.740 0.002 0.000 0.190 209 N C 1.432 176.890 175.510 -0.087 0.000 1.030 209 N CA 1.644 54.632 53.050 -0.103 0.000 0.849 209 N CB -0.034 38.413 38.487 -0.067 0.000 1.012 209 N HN 0.741 nan 8.380 nan 0.000 0.423 210 S N 0.625 116.263 115.700 -0.103 0.000 2.380 210 S HA -0.145 4.327 4.470 0.002 0.000 0.217 210 S C 2.063 176.622 174.600 -0.067 0.000 1.036 210 S CA 1.678 59.837 58.200 -0.068 0.000 1.050 210 S CB -1.070 62.096 63.200 -0.057 0.000 1.016 210 S HN 0.171 nan 8.310 nan 0.000 0.419 211 T N 1.646 116.159 114.554 -0.067 0.000 2.777 211 T HA -0.013 4.338 4.350 0.002 0.000 0.266 211 T C 1.989 176.622 174.700 -0.111 0.000 1.040 211 T CA 1.865 63.930 62.100 -0.058 0.000 1.141 211 T CB -0.725 68.140 68.868 -0.005 0.000 0.868 211 T HN 0.624 nan 8.240 nan 0.000 0.444 212 T N 1.287 115.783 114.554 -0.097 0.000 2.980 212 T HA 0.086 4.437 4.350 0.002 0.000 0.239 212 T C 2.280 176.946 174.700 -0.058 0.000 1.011 212 T CA 0.441 62.490 62.100 -0.085 0.000 1.171 212 T CB -0.490 68.371 68.868 -0.011 0.000 0.873 212 T HN 0.103 nan 8.240 nan 0.000 0.431 213 V N 1.854 121.749 119.914 -0.032 0.000 2.343 213 V HA -0.137 3.985 4.120 0.002 0.000 0.247 213 V C 2.396 178.475 176.094 -0.025 0.000 1.051 213 V CA 1.605 63.901 62.300 -0.007 0.000 1.036 213 V CB -0.508 31.316 31.823 0.002 0.000 0.654 213 V HN 0.381 nan 8.190 nan 0.000 0.451 214 K N -0.058 120.305 120.400 -0.063 0.000 2.108 214 K HA 0.112 4.433 4.320 0.002 0.000 0.204 214 K C 2.308 178.773 176.600 -0.226 0.000 1.036 214 K CA 1.009 57.252 56.287 -0.074 0.000 0.965 214 K CB -0.599 31.875 32.500 -0.043 0.000 0.804 214 K HN 0.451 nan 8.250 nan 0.000 0.454 215 G N 1.317 109.997 108.800 -0.201 0.000 2.422 215 G HA2 -0.176 3.785 3.960 0.002 0.000 0.218 215 G HA3 -0.176 3.785 3.960 0.002 0.000 0.218 215 G C 1.266 175.919 174.900 -0.411 0.000 1.146 215 G CA 0.612 45.560 45.100 -0.253 0.000 0.769 215 G HN 0.102 nan 8.290 nan 0.000 0.547 216 L N 0.108 121.133 121.223 -0.330 0.000 2.728 216 L HA 0.256 4.597 4.340 0.002 0.000 0.238 216 L C 0.233 177.040 176.870 -0.104 0.000 1.143 216 L CA -0.405 54.295 54.840 -0.233 0.000 0.937 216 L CB -0.138 41.823 42.059 -0.164 0.000 1.225 216 L HN 0.303 nan 8.230 nan 0.000 0.507 217 H N -0.750 118.345 119.070 0.042 0.000 2.626 217 H HA -0.165 4.392 4.556 0.001 0.000 0.317 217 H C 0.766 176.144 175.328 0.082 0.000 1.140 217 H CA 0.504 56.587 56.048 0.058 0.000 1.134 217 H CB -1.434 28.369 29.762 0.068 0.000 1.486 217 H HN 0.439 nan 8.280 nan 0.000 0.417 218 A N 1.911 124.809 122.820 0.130 0.000 2.520 218 A HA 0.368 4.689 4.320 0.002 0.000 0.245 218 A C 1.086 178.752 177.584 0.137 0.000 1.072 218 A CA 0.124 52.241 52.037 0.133 0.000 0.761 218 A CB 0.371 19.424 19.000 0.089 0.000 1.004 218 A HN 0.574 nan 8.150 nan 0.000 0.499 219 R N 1.234 121.838 120.500 0.173 0.000 2.744 219 R HA 0.731 5.072 4.340 0.002 0.000 0.279 219 R C -1.392 175.032 176.300 0.206 0.000 0.977 219 R CA -0.630 55.555 56.100 0.141 0.000 0.906 219 R CB 1.033 31.388 30.300 0.091 0.000 1.197 219 R HN 0.493 nan 8.270 nan 0.000 0.463 220 C N 1.054 120.439 119.300 0.142 0.000 2.529 220 C HA 0.783 5.244 4.460 0.002 0.000 0.329 220 C C 0.336 175.402 174.990 0.128 0.000 1.194 220 C CA -0.267 58.843 59.018 0.154 0.000 1.779 220 C CB 1.871 29.652 27.740 0.069 0.000 2.322 220 C HN 0.961 nan 8.230 nan 0.000 0.500 221 T N 0.021 114.672 114.554 0.161 0.000 2.907 221 T HA 0.737 5.088 4.350 0.002 0.000 0.290 221 T C -0.869 173.778 174.700 -0.088 0.000 1.066 221 T CA -0.839 61.284 62.100 0.038 0.000 1.012 221 T CB 1.209 70.127 68.868 0.082 0.000 1.184 221 T HN 0.722 nan 8.240 nan 0.000 0.522 222 R N -0.206 120.160 120.500 -0.222 0.000 2.778 222 R HA 0.740 5.081 4.340 0.002 0.000 0.277 222 R C 0.741 176.755 176.300 -0.476 0.000 0.977 222 R CA -0.186 55.618 56.100 -0.494 0.000 0.950 222 R CB 1.482 31.311 30.300 -0.785 0.000 1.165 222 R HN 1.312 nan 8.270 nan 0.000 0.474 223 G N 1.024 109.461 108.800 -0.606 0.000 2.598 223 G HA2 -0.308 3.653 3.960 0.002 0.000 0.244 223 G HA3 -0.308 3.653 3.960 0.002 0.000 0.244 223 G C -0.415 173.904 174.900 -0.968 0.000 1.302 223 G CA -0.376 44.322 45.100 -0.669 0.000 0.903 223 G HN 0.491 nan 8.290 nan 0.000 0.575 224 F N 2.281 121.870 119.950 -0.602 0.000 2.954 224 F HA 0.628 5.157 4.527 0.002 0.000 0.300 224 F C 1.217 176.670 175.800 -0.577 0.000 1.206 224 F CA 0.410 57.799 58.000 -1.018 0.000 1.345 224 F CB 0.198 38.810 39.000 -0.647 0.000 1.206 224 F HN 0.779 nan 8.300 nan 0.000 0.537 225 A N 0.700 123.346 122.820 -0.291 0.000 2.355 225 A HA 0.811 5.132 4.320 0.002 0.000 0.324 225 A C -0.468 177.168 177.584 0.086 0.000 1.117 225 A CA -0.620 51.388 52.037 -0.049 0.000 0.785 225 A CB 1.054 20.002 19.000 -0.086 0.000 1.254 225 A HN 0.346 nan 8.150 nan 0.000 0.453 226 L N 1.769 122.998 121.223 0.010 0.000 2.454 226 L HA 0.382 4.723 4.340 0.002 0.000 0.256 226 L C -1.733 174.924 176.870 -0.354 0.000 1.136 226 L CA -1.866 52.848 54.840 -0.210 0.000 0.804 226 L CB 0.758 42.707 42.059 -0.183 0.000 1.181 226 L HN 0.507 nan 8.230 nan 0.000 0.469 227 P HA 0.021 nan 4.420 nan 0.000 0.296 227 P C 0.398 177.550 177.300 -0.246 0.000 1.295 227 P CA -0.304 62.508 63.100 -0.481 0.000 0.754 227 P CB 0.462 31.768 31.700 -0.656 0.000 1.311 228 S N -1.480 114.120 115.700 -0.167 0.000 2.327 228 S HA -0.012 4.459 4.470 0.002 0.000 0.213 228 S C 0.603 175.164 174.600 -0.065 0.000 1.032 228 S CA 0.792 58.935 58.200 -0.095 0.000 0.960 228 S CB -0.561 62.597 63.200 -0.069 0.000 0.900 228 S HN 0.396 nan 8.310 nan 0.000 0.469 242 V N 1.516 121.426 119.914 -0.008 0.000 3.001 242 V HA 0.747 4.868 4.120 0.002 0.000 0.314 242 V C -1.216 174.865 176.094 -0.021 0.000 1.099 242 V CA -0.060 62.235 62.300 -0.008 0.000 0.989 242 V CB 2.763 34.581 31.823 -0.009 0.000 1.040 242 V HN 0.880 nan 8.190 nan 0.000 0.434 243 E N 2.060 122.241 120.200 -0.032 0.000 2.290 243 E HA 0.599 4.950 4.350 0.002 0.000 0.274 243 E C -0.476 176.087 176.600 -0.062 0.000 0.889 243 E CA 0.157 56.529 56.400 -0.046 0.000 0.760 243 E CB 1.777 31.441 29.700 -0.060 0.000 1.206 243 E HN 1.609 nan 8.360 nan 0.000 0.419 244 G N 1.688 110.457 108.800 -0.052 0.000 2.731 244 G HA2 -0.130 3.831 3.960 0.002 0.000 0.686 244 G HA3 -0.130 3.831 3.960 0.002 0.000 0.686 244 G C 0.468 175.337 174.900 -0.052 0.000 1.395 244 G CA -0.208 44.859 45.100 -0.055 0.000 0.870 244 G HN 0.702 nan 8.290 nan 0.000 0.591 245 A N 0.836 123.641 122.820 -0.024 0.000 2.016 245 A HA 0.622 4.944 4.320 0.002 0.000 0.217 245 A C 2.595 180.194 177.584 0.025 0.000 1.162 245 A CA 2.191 54.239 52.037 0.019 0.000 0.662 245 A CB -0.725 18.298 19.000 0.038 0.000 0.812 245 A HN 3.079 nan 8.150 nan 0.000 0.450 246 G N 0.522 109.289 108.800 -0.054 0.000 2.750 246 G HA2 -0.175 3.786 3.960 0.002 0.000 0.228 246 G HA3 -0.175 3.786 3.960 0.002 0.000 0.228 246 G C -0.444 174.475 174.900 0.032 0.000 1.367 246 G CA -0.130 44.897 45.100 -0.122 0.000 0.871 246 G HN 1.031 nan 8.290 nan 0.000 0.560 247 D N 0.392 120.800 120.400 0.013 0.000 2.455 247 D HA 0.117 4.758 4.640 0.002 0.000 0.241 247 D C 1.475 177.850 176.300 0.126 0.000 1.138 247 D CA 0.570 54.619 54.000 0.083 0.000 0.877 247 D CB 0.812 41.635 40.800 0.037 0.000 1.187 247 D HN 0.914 nan 8.370 nan 0.000 0.451 248 E N 1.621 121.849 120.200 0.047 0.000 2.265 248 E HA -0.225 4.126 4.350 0.002 0.000 0.196 248 E C 0.674 177.251 176.600 -0.038 0.000 0.996 248 E CA 1.000 57.410 56.400 0.017 0.000 0.832 248 E CB -0.207 29.499 29.700 0.010 0.000 0.756 248 E HN 0.632 nan 8.360 nan 0.000 0.491 249 E N 0.428 120.552 120.200 -0.127 0.000 2.479 249 E HA 0.086 4.438 4.350 0.002 0.000 0.193 249 E C 0.730 177.323 176.600 -0.010 0.000 1.049 249 E CA 0.218 56.553 56.400 -0.107 0.000 0.870 249 E CB 0.462 30.009 29.700 -0.256 0.000 0.944 249 E HN 0.483 nan 8.360 nan 0.000 0.492 250 G N 2.732 111.432 108.800 -0.167 0.000 2.249 250 G HA2 -0.352 3.609 3.960 0.002 0.000 0.273 250 G HA3 -0.352 3.609 3.960 0.002 0.000 0.273 250 G C 0.791 175.660 174.900 -0.052 0.000 1.036 250 G CA 0.584 45.363 45.100 -0.534 0.000 0.824 250 G HN 0.313 nan 8.290 nan 0.000 0.504 251 R N -1.354 119.226 120.500 0.134 0.000 2.254 251 R HA 0.281 4.622 4.340 0.002 0.000 0.195 251 R C 0.311 176.725 176.300 0.190 0.000 0.957 251 R CA 0.620 56.833 56.100 0.187 0.000 1.024 251 R CB 0.848 31.263 30.300 0.192 0.000 0.952 251 R HN 0.370 nan 8.270 nan 0.000 0.484 252 V N 2.413 122.402 119.914 0.126 0.000 2.419 252 V HA 0.339 4.460 4.120 0.002 0.000 0.287 252 V C -0.914 175.115 176.094 -0.109 0.000 1.017 252 V CA -0.615 61.650 62.300 -0.058 0.000 0.844 252 V CB 2.111 33.656 31.823 -0.464 0.000 1.011 252 V HN 0.102 nan 8.190 nan 0.000 0.429 253 L N 4.603 125.817 121.223 -0.014 0.000 2.376 253 L HA 0.735 5.076 4.340 0.002 0.000 0.275 253 L C -0.339 176.514 176.870 -0.028 0.000 0.987 253 L CA 0.150 54.963 54.840 -0.045 0.000 0.828 253 L CB 2.150 44.231 42.059 0.037 0.000 1.249 253 L HN 0.662 nan 8.230 nan 0.000 0.409 254 T N 1.523 116.039 114.554 -0.063 0.000 2.856 254 T HA 0.499 4.850 4.350 0.002 0.000 0.283 254 T C -0.485 174.086 174.700 -0.215 0.000 1.008 254 T CA -0.430 61.560 62.100 -0.183 0.000 0.997 254 T CB 1.734 70.432 68.868 -0.284 0.000 0.992 254 T HN 0.473 nan 8.240 nan 0.000 0.454 255 T N 3.054 117.424 114.554 -0.305 0.000 2.786 255 T HA 0.522 4.873 4.350 0.002 0.000 0.283 255 T C -0.800 173.721 174.700 -0.297 0.000 0.992 255 T CA -0.459 61.551 62.100 -0.149 0.000 0.954 255 T CB 0.130 68.986 68.868 -0.020 0.000 0.934 255 T HN 0.341 nan 8.240 nan 0.000 0.440 256 F N 3.377 123.311 119.950 -0.026 0.000 2.405 256 F HA 0.543 5.070 4.527 0.001 0.000 0.355 256 F C 0.113 176.008 175.800 0.158 0.000 1.121 256 F CA -1.042 56.958 58.000 -0.001 0.000 1.112 256 F CB 0.697 39.570 39.000 -0.212 0.000 1.126 256 F HN 0.232 nan 8.300 nan 0.000 0.481 257 L N 2.906 124.348 121.223 0.365 0.000 2.341 257 L HA 0.706 5.048 4.340 0.002 0.000 0.278 257 L C -0.196 176.843 176.870 0.282 0.000 1.005 257 L CA -0.543 54.445 54.840 0.247 0.000 0.818 257 L CB 2.047 44.176 42.059 0.117 0.000 1.259 257 L HN 0.554 nan 8.230 nan 0.000 0.418 258 S N 1.870 117.709 115.700 0.232 0.000 2.543 258 S HA 0.451 4.922 4.470 0.002 0.000 0.273 258 S C -2.326 172.411 174.600 0.228 0.000 1.152 258 S CA -0.836 57.492 58.200 0.213 0.000 0.910 258 S CB 2.094 65.437 63.200 0.237 0.000 1.105 258 S HN 0.295 nan 8.310 nan 0.000 0.465 259 P HA 0.063 nan 4.420 nan 0.000 0.220 259 P C -0.356 177.137 177.300 0.322 0.000 1.148 259 P CA 1.050 64.238 63.100 0.147 0.000 0.803 259 P CB 0.173 31.933 31.700 0.100 0.000 0.782 260 D N -1.658 118.891 120.400 0.249 0.000 2.890 260 D HA 0.229 4.870 4.640 0.002 0.000 0.233 260 D C -2.876 173.458 176.300 0.056 0.000 1.306 260 D CA -2.171 51.913 54.000 0.140 0.000 0.929 260 D CB 1.684 42.528 40.800 0.073 0.000 1.512 260 D HN -0.204 nan 8.370 nan 0.000 0.568 261 P HA 0.139 nan 4.420 nan 0.000 0.269 261 P C -0.278 177.010 177.300 -0.019 0.000 1.209 261 P CA 0.187 63.286 63.100 -0.001 0.000 0.776 261 P CB 0.400 32.072 31.700 -0.046 0.000 0.876 268 S N 1.024 116.749 115.700 0.042 0.000 2.414 268 S HA 0.355 4.826 4.470 0.002 0.000 0.290 268 S C -0.359 174.212 174.600 -0.048 0.000 1.160 268 S CA -0.314 57.763 58.200 -0.206 0.000 1.069 268 S CB -0.447 62.617 63.200 -0.226 0.000 1.012 268 S HN 0.448 nan 8.310 nan 0.000 0.510 269 R N 4.220 124.737 120.500 0.027 0.000 2.265 269 R HA 0.519 4.861 4.340 0.002 0.000 0.319 269 R C -0.611 175.747 176.300 0.096 0.000 1.006 269 R CA -0.638 55.451 56.100 -0.019 0.000 0.880 269 R CB 0.937 30.975 30.300 -0.437 0.000 1.077 269 R HN 0.536 nan 8.270 nan 0.000 0.454 270 I N 2.023 122.741 120.570 0.247 0.000 2.436 270 I HA 0.385 4.557 4.170 0.002 0.000 0.289 270 I C -0.095 176.241 176.117 0.366 0.000 1.010 270 I CA -0.974 60.481 61.300 0.260 0.000 1.098 270 I CB 1.656 39.753 38.000 0.161 0.000 1.266 270 I HN 0.626 nan 8.210 nan 0.000 0.434 271 A N 6.809 129.820 122.820 0.317 0.000 2.258 271 A HA 0.671 4.992 4.320 0.002 0.000 0.316 271 A C -0.914 176.630 177.584 -0.068 0.000 1.279 271 A CA -0.469 51.552 52.037 -0.028 0.000 0.876 271 A CB 0.875 19.804 19.000 -0.118 0.000 1.170 271 A HN 0.560 nan 8.150 nan 0.000 0.520 272 L N 4.552 125.666 121.223 -0.182 0.000 2.276 272 L HA 0.576 4.918 4.340 0.002 0.000 0.286 272 L C -0.831 175.980 176.870 -0.098 0.000 1.024 272 L CA -0.309 54.468 54.840 -0.104 0.000 0.826 272 L CB 1.287 43.251 42.059 -0.158 0.000 1.211 272 L HN 0.359 nan 8.230 nan 0.000 0.422 273 V N 5.010 124.934 119.914 0.017 0.000 2.333 273 V HA 0.401 4.522 4.120 0.002 0.000 0.274 273 V C 0.100 176.294 176.094 0.166 0.000 1.028 273 V CA -0.738 61.597 62.300 0.058 0.000 0.851 273 V CB 1.018 32.886 31.823 0.076 0.000 1.000 273 V HN 0.814 nan 8.190 nan 0.000 0.456 274 N N 3.583 122.351 118.700 0.113 0.000 2.419 274 N HA 0.302 5.043 4.740 0.002 0.000 0.264 274 N C -0.580 175.025 175.510 0.158 0.000 1.031 274 N CA 0.156 53.279 53.050 0.122 0.000 0.951 274 N CB 1.338 39.883 38.487 0.097 0.000 1.101 274 N HN 0.657 nan 8.380 nan 0.000 0.488 275 T N 3.912 118.578 114.554 0.187 0.000 2.881 275 T HA 0.196 4.547 4.350 0.002 0.000 0.290 275 T C -1.521 173.290 174.700 0.185 0.000 1.000 275 T CA -0.345 61.911 62.100 0.260 0.000 0.978 275 T CB 0.382 69.567 68.868 0.528 0.000 0.997 275 T HN 0.390 nan 8.240 nan 0.000 0.443 276 Y N 5.011 125.320 120.300 0.015 0.000 2.721 276 Y HA 0.564 5.115 4.550 0.002 0.000 0.328 276 Y C -0.367 175.434 175.900 -0.165 0.000 1.003 276 Y CA -1.075 56.958 58.100 -0.113 0.000 1.275 276 Y CB -0.015 38.350 38.460 -0.159 0.000 1.097 276 Y HN 0.381 nan 8.280 nan 0.000 0.514 277 V N 5.136 124.773 119.914 -0.462 0.000 2.872 277 V HA 0.233 4.354 4.120 0.002 0.000 0.307 277 V C 0.659 176.137 176.094 -1.027 0.000 1.072 277 V CA 0.153 62.022 62.300 -0.719 0.000 1.148 277 V CB 0.493 32.098 31.823 -0.364 0.000 0.954 277 V HN 0.893 nan 8.190 nan 0.000 0.490 278 A N 4.406 126.568 122.820 -1.098 0.000 2.451 278 A HA 0.232 4.553 4.320 0.002 0.000 0.266 278 A C 0.414 177.729 177.584 -0.448 0.000 1.119 278 A CA -0.132 51.496 52.037 -0.682 0.000 0.786 278 A CB -0.603 18.160 19.000 -0.394 0.000 1.061 278 A HN 0.952 nan 8.150 nan 0.000 0.503 279 N N 1.627 120.100 118.700 -0.378 0.000 2.407 279 N HA 0.028 4.770 4.740 0.002 0.000 0.250 279 N C 1.162 176.600 175.510 -0.121 0.000 1.236 279 N CA 0.520 53.428 53.050 -0.236 0.000 0.879 279 N CB 0.512 38.888 38.487 -0.186 0.000 1.088 279 N HN 0.541 nan 8.380 nan 0.000 0.450 280 S N 0.924 116.564 115.700 -0.100 0.000 2.527 280 S HA 0.208 4.679 4.470 0.002 0.000 0.222 280 S C 0.470 175.058 174.600 -0.019 0.000 0.985 280 S CA 0.580 58.757 58.200 -0.038 0.000 0.921 280 S CB -0.595 62.584 63.200 -0.035 0.000 0.772 280 S HN 0.971 nan 8.310 nan 0.000 0.529 281 G N 0.602 109.379 108.800 -0.039 0.000 2.662 281 G HA2 -0.158 3.804 3.960 0.002 0.000 0.686 281 G HA3 -0.158 3.804 3.960 0.002 0.000 0.686 281 G C 0.343 175.231 174.900 -0.020 0.000 1.271 281 G CA -0.280 44.809 45.100 -0.018 0.000 0.816 281 G HN -0.013 nan 8.290 nan 0.000 0.608 282 M N 0.783 120.377 119.600 -0.011 0.000 2.082 282 M HA -0.079 4.402 4.480 0.002 0.000 0.258 282 M C 2.581 178.881 176.300 0.001 0.000 1.069 282 M CA 2.736 58.033 55.300 -0.006 0.000 1.102 282 M CB -1.383 31.217 32.600 0.001 0.000 1.336 282 M HN 1.260 nan 8.290 nan 0.000 0.404 283 G N -1.330 107.472 108.800 0.003 0.000 3.314 283 G HA2 0.316 4.277 3.960 0.002 0.000 0.238 283 G HA3 0.316 4.277 3.960 0.002 0.000 0.238 283 G C 0.721 175.626 174.900 0.008 0.000 1.184 283 G CA -0.364 44.740 45.100 0.007 0.000 0.806 283 G HN 0.541 nan 8.290 nan 0.000 0.536 284 L N 0.017 121.243 121.223 0.006 0.000 3.717 284 L HA -0.257 4.085 4.340 0.002 0.000 0.414 284 L C 1.929 178.807 176.870 0.013 0.000 1.228 284 L CA 0.417 55.261 54.840 0.007 0.000 0.918 284 L CB -2.426 39.638 42.059 0.009 0.000 1.865 284 L HN 0.272 nan 8.230 nan 0.000 0.922 285 T N -1.335 113.227 114.554 0.013 0.000 2.737 285 T HA -0.153 4.199 4.350 0.002 0.000 0.265 285 T C 1.634 176.353 174.700 0.033 0.000 1.038 285 T CA 1.715 63.826 62.100 0.018 0.000 1.144 285 T CB -0.092 68.783 68.868 0.011 0.000 0.866 285 T HN 0.347 nan 8.240 nan 0.000 0.434 286 R N 1.051 121.576 120.500 0.041 0.000 2.356 286 R HA 0.330 4.671 4.340 0.002 0.000 0.234 286 R C 1.925 178.286 176.300 0.102 0.000 0.929 286 R CA -0.165 55.985 56.100 0.083 0.000 1.084 286 R CB -0.393 29.959 30.300 0.087 0.000 1.105 286 R HN 0.231 nan 8.270 nan 0.000 0.515 287 L N 1.318 122.575 121.223 0.055 0.000 2.042 287 L HA -0.089 4.252 4.340 0.002 0.000 0.210 287 L C -0.963 175.936 176.870 0.047 0.000 1.076 287 L CA 2.213 57.075 54.840 0.037 0.000 0.749 287 L CB -0.892 41.178 42.059 0.019 0.000 0.893 287 L HN 0.114 nan 8.230 nan 0.000 0.432 288 P HA -0.209 nan 4.420 nan 0.000 0.217 288 P C 1.334 178.684 177.300 0.082 0.000 1.150 288 P CA 1.358 64.494 63.100 0.060 0.000 0.832 288 P CB -0.212 31.528 31.700 0.066 0.000 0.787 289 Y N 1.139 121.451 120.300 0.020 0.000 2.220 289 Y HA -0.163 4.388 4.550 0.002 0.000 0.291 289 Y C 2.639 178.577 175.900 0.063 0.000 1.129 289 Y CA 1.479 59.600 58.100 0.036 0.000 1.161 289 Y CB -0.487 37.995 38.460 0.036 0.000 0.997 289 Y HN -0.294 nan 8.280 nan 0.000 0.522 290 R N 0.108 120.601 120.500 -0.012 0.000 2.091 290 R HA -0.118 4.223 4.340 0.002 0.000 0.238 290 R C 1.760 178.028 176.300 -0.053 0.000 1.136 290 R CA 2.328 58.396 56.100 -0.053 0.000 0.959 290 R CB -1.122 29.168 30.300 -0.016 0.000 0.856 290 R HN 0.291 nan 8.270 nan 0.000 0.437 291 V N 0.076 119.965 119.914 -0.042 0.000 2.649 291 V HA -0.025 4.097 4.120 0.002 0.000 0.248 291 V C 1.985 178.040 176.094 -0.065 0.000 1.054 291 V CA 1.753 64.035 62.300 -0.031 0.000 1.073 291 V CB -0.217 31.599 31.823 -0.012 0.000 0.699 291 V HN 0.399 nan 8.190 nan 0.000 0.463 292 Q N -1.494 118.248 119.800 -0.096 0.000 2.396 292 Q HA 0.084 4.425 4.340 0.002 0.000 0.220 292 Q C 2.123 178.027 176.000 -0.160 0.000 0.900 292 Q CA 0.867 56.611 55.803 -0.098 0.000 0.925 292 Q CB 0.727 29.436 28.738 -0.050 0.000 1.065 292 Q HN 0.543 nan 8.270 nan 0.000 0.535 293 S N -0.766 114.762 115.700 -0.287 0.000 2.748 293 S HA 0.098 4.569 4.470 0.002 0.000 0.241 293 S C 1.130 175.460 174.600 -0.450 0.000 1.064 293 S CA -0.299 57.681 58.200 -0.367 0.000 0.892 293 S CB -0.085 62.889 63.200 -0.376 0.000 0.810 293 S HN 0.252 nan 8.310 nan 0.000 0.555 294 F N 3.254 122.776 119.950 -0.714 0.000 2.039 294 F HA -0.107 4.421 4.527 0.002 0.000 0.294 294 F C 1.913 177.581 175.800 -0.221 0.000 1.130 294 F CA 1.815 59.565 58.000 -0.417 0.000 1.189 294 F CB -0.423 38.368 39.000 -0.348 0.000 0.983 294 F HN 0.063 nan 8.300 nan 0.000 0.471 295 D N 0.406 120.820 120.400 0.024 0.000 2.104 295 D HA -0.144 4.497 4.640 0.002 0.000 0.194 295 D C -0.441 175.762 176.300 -0.162 0.000 0.994 295 D CA 1.756 55.767 54.000 0.018 0.000 0.830 295 D CB -1.879 38.976 40.800 0.092 0.000 0.959 295 D HN 0.248 nan 8.370 nan 0.000 0.452 296 P HA -0.090 nan 4.420 nan 0.000 0.218 296 P C 1.424 178.527 177.300 -0.330 0.000 1.149 296 P CA 1.335 64.303 63.100 -0.219 0.000 0.817 296 P CB 0.030 31.617 31.700 -0.188 0.000 0.785 297 S N -1.616 113.791 115.700 -0.488 0.000 2.387 297 S HA -0.126 4.346 4.470 0.002 0.000 0.226 297 S C 1.876 176.028 174.600 -0.747 0.000 1.026 297 S CA 1.006 58.751 58.200 -0.758 0.000 0.972 297 S CB -0.730 61.821 63.200 -1.083 0.000 0.814 297 S HN -0.088 nan 8.310 nan 0.000 0.477 298 M N 1.544 120.794 119.600 -0.582 0.000 2.132 298 M HA 0.096 4.577 4.480 0.002 0.000 0.263 298 M C 2.041 178.138 176.300 -0.337 0.000 1.065 298 M CA 1.403 56.495 55.300 -0.347 0.000 1.122 298 M CB -0.348 32.047 32.600 -0.341 0.000 1.365 298 M HN 0.188 nan 8.290 nan 0.000 0.411 299 R N -0.411 119.909 120.500 -0.299 0.000 2.083 299 R HA -0.178 4.163 4.340 0.002 0.000 0.237 299 R C 2.265 178.455 176.300 -0.184 0.000 1.137 299 R CA 1.666 57.622 56.100 -0.241 0.000 0.951 299 R CB -0.574 29.624 30.300 -0.171 0.000 0.851 299 R HN 0.479 nan 8.270 nan 0.000 0.434 300 E N 0.186 120.282 120.200 -0.174 0.000 2.072 300 E HA -0.219 4.133 4.350 0.002 0.000 0.191 300 E C 1.758 178.355 176.600 -0.006 0.000 0.985 300 E CA 1.230 57.576 56.400 -0.090 0.000 0.801 300 E CB -0.237 29.384 29.700 -0.133 0.000 0.750 300 E HN 0.280 nan 8.360 nan 0.000 0.452 301 Y N 1.590 121.782 120.300 -0.180 0.000 2.114 301 Y HA -0.170 4.381 4.550 0.002 0.000 0.284 301 Y C 2.347 178.135 175.900 -0.187 0.000 1.143 301 Y CA 1.579 59.621 58.100 -0.096 0.000 1.135 301 Y CB -0.690 37.831 38.460 0.102 0.000 0.980 301 Y HN -0.011 nan 8.280 nan 0.000 0.499 302 L N -0.666 120.261 121.223 -0.494 0.000 2.079 302 L HA -0.289 4.052 4.340 0.002 0.000 0.210 302 L C 2.494 179.079 176.870 -0.476 0.000 1.081 302 L CA 1.902 56.245 54.840 -0.828 0.000 0.752 302 L CB -0.805 40.652 42.059 -1.004 0.000 0.896 302 L HN 0.316 nan 8.230 nan 0.000 0.433 303 H N 0.237 119.144 119.070 -0.270 0.000 2.326 303 H HA -0.175 4.383 4.556 0.002 0.000 0.301 303 H C 2.415 177.722 175.328 -0.035 0.000 1.081 303 H CA 1.833 57.828 56.048 -0.089 0.000 1.334 303 H CB 0.065 29.791 29.762 -0.060 0.000 1.385 303 H HN 0.060 nan 8.280 nan 0.000 0.504 304 R N -0.110 120.330 120.500 -0.099 0.000 2.096 304 R HA -0.070 4.271 4.340 0.002 0.000 0.235 304 R C 2.262 178.541 176.300 -0.035 0.000 1.127 304 R CA 1.459 57.522 56.100 -0.062 0.000 0.968 304 R CB -0.257 30.077 30.300 0.057 0.000 0.861 304 R HN 0.386 nan 8.270 nan 0.000 0.440 305 L N 0.110 121.239 121.223 -0.155 0.000 2.046 305 L HA -0.175 4.166 4.340 0.002 0.000 0.208 305 L C 2.063 179.071 176.870 0.230 0.000 1.077 305 L CA 1.593 56.422 54.840 -0.019 0.000 0.747 305 L CB -0.473 41.387 42.059 -0.331 0.000 0.896 305 L HN 0.275 nan 8.230 nan 0.000 0.432 306 D N -0.878 119.614 120.400 0.154 0.000 2.144 306 D HA -0.206 4.435 4.640 0.002 0.000 0.200 306 D C 2.178 178.529 176.300 0.084 0.000 0.978 306 D CA 1.486 55.633 54.000 0.245 0.000 0.833 306 D CB 0.176 41.157 40.800 0.302 0.000 0.961 306 D HN 0.087 nan 8.370 nan 0.000 0.470 307 T N -1.638 112.890 114.554 -0.043 0.000 2.904 307 T HA -0.141 4.210 4.350 0.002 0.000 0.267 307 T C 1.674 176.411 174.700 0.061 0.000 1.059 307 T CA 1.298 63.365 62.100 -0.056 0.000 1.137 307 T CB -0.564 68.206 68.868 -0.163 0.000 0.879 307 T HN 0.433 nan 8.240 nan 0.000 0.467 308 W N 1.704 122.992 121.300 -0.020 0.000 2.358 308 W HA 0.088 4.749 4.660 0.001 0.000 0.303 308 W C 2.292 178.844 176.519 0.055 0.000 1.208 308 W CA 1.393 58.753 57.345 0.025 0.000 1.274 308 W CB -0.570 28.933 29.460 0.071 0.000 1.138 308 W HN 0.261 nan 8.180 nan 0.000 0.515 309 A N -0.596 122.208 122.820 -0.026 0.000 2.067 309 A HA 0.032 4.353 4.320 0.002 0.000 0.217 309 A C 1.790 179.242 177.584 -0.218 0.000 1.156 309 A CA 1.909 53.761 52.037 -0.308 0.000 0.683 309 A CB -0.751 18.309 19.000 0.100 0.000 0.808 309 A HN 0.335 nan 8.150 nan 0.000 0.455 310 T N -0.338 114.137 114.554 -0.132 0.000 3.587 310 T HA 0.047 4.398 4.350 0.002 0.000 0.221 310 T C 1.804 176.403 174.700 -0.168 0.000 0.921 310 T CA 0.890 62.903 62.100 -0.145 0.000 1.426 310 T CB -0.306 68.525 68.868 -0.060 0.000 1.340 310 T HN 0.661 nan 8.240 nan 0.000 0.423 311 E N 2.218 122.354 120.200 -0.106 0.000 2.209 311 E HA -0.106 4.245 4.350 0.002 0.000 0.196 311 E C 1.660 178.199 176.600 -0.102 0.000 0.993 311 E CA 1.462 57.809 56.400 -0.088 0.000 0.819 311 E CB -0.537 29.134 29.700 -0.050 0.000 0.745 311 E HN 0.430 nan 8.360 nan 0.000 0.477 312 N N 0.555 119.177 118.700 -0.129 0.000 2.039 312 N HA -0.162 4.579 4.740 0.002 0.000 0.193 312 N C 1.768 177.178 175.510 -0.167 0.000 1.044 312 N CA 1.568 54.531 53.050 -0.145 0.000 0.847 312 N CB -0.204 38.159 38.487 -0.208 0.000 1.030 312 N HN 0.353 nan 8.380 nan 0.000 0.422 313 A N 1.609 124.289 122.820 -0.234 0.000 1.849 313 A HA 0.347 4.668 4.320 0.002 0.000 0.214 313 A C 1.317 178.772 177.584 -0.215 0.000 1.269 313 A CA 0.772 52.675 52.037 -0.224 0.000 0.605 313 A CB -1.054 17.791 19.000 -0.259 0.000 0.937 313 A HN 0.358 nan 8.150 nan 0.000 0.461 326 S N 2.661 118.559 115.700 0.328 0.000 2.543 326 S HA 0.585 5.056 4.470 0.002 0.000 0.271 326 S C -3.355 171.291 174.600 0.077 0.000 1.148 326 S CA -1.122 57.259 58.200 0.302 0.000 0.914 326 S CB 2.117 65.517 63.200 0.334 0.000 1.096 326 S HN 0.060 nan 8.310 nan 0.000 0.471 327 P HA 0.334 nan 4.420 nan 0.000 0.218 327 P C -1.138 175.771 177.300 -0.653 0.000 1.793 327 P CA 0.083 62.751 63.100 -0.721 0.000 0.941 327 P CB -1.111 30.156 31.700 -0.723 0.000 1.919 328 H N -0.501 118.503 119.070 -0.110 0.000 2.856 328 H HA 0.728 5.286 4.556 0.002 0.000 0.355 328 H C 0.629 175.937 175.328 -0.033 0.000 1.079 328 H CA -0.327 55.685 56.048 -0.060 0.000 1.240 328 H CB 2.228 31.951 29.762 -0.065 0.000 1.701 328 H HN 0.336 nan 8.280 nan 0.000 0.527 329 G N 0.992 109.865 108.800 0.122 0.000 2.368 329 G HA2 0.249 4.210 3.960 0.002 0.000 0.269 329 G HA3 0.249 4.210 3.960 0.002 0.000 0.269 329 G C -1.849 173.156 174.900 0.175 0.000 1.291 329 G CA -0.570 44.579 45.100 0.081 0.000 0.903 329 G HN 0.537 nan 8.290 nan 0.000 0.483 330 F N -0.715 119.300 119.950 0.109 0.000 2.579 330 F HA 0.916 5.445 4.527 0.002 0.000 0.324 330 F C -0.522 175.345 175.800 0.112 0.000 1.058 330 F CA -1.897 56.153 58.000 0.082 0.000 0.944 330 F CB 1.605 40.618 39.000 0.021 0.000 1.245 330 F HN 0.408 nan 8.300 nan 0.000 0.477 331 I N 2.563 123.356 120.570 0.371 0.000 2.439 331 I HA 0.150 4.322 4.170 0.002 0.000 0.283 331 I C -1.669 174.738 176.117 0.482 0.000 1.023 331 I CA -0.392 61.118 61.300 0.351 0.000 1.100 331 I CB 1.326 39.410 38.000 0.140 0.000 1.238 331 I HN 0.689 nan 8.210 nan 0.000 0.445 332 W N 8.259 129.790 121.300 0.384 0.000 2.357 332 W HA 0.725 5.386 4.660 0.001 0.000 0.317 332 W C -0.656 175.959 176.519 0.160 0.000 1.101 332 W CA -1.189 56.300 57.345 0.240 0.000 1.380 332 W CB 0.875 30.499 29.460 0.273 0.000 1.266 332 W HN 0.467 nan 8.180 nan 0.000 0.419 333 A N 4.494 127.420 122.820 0.177 0.000 2.374 333 A HA 1.000 5.321 4.320 0.002 0.000 0.317 333 A C 0.169 177.625 177.584 -0.212 0.000 1.094 333 A CA 0.062 51.987 52.037 -0.187 0.000 0.765 333 A CB 1.270 20.184 19.000 -0.143 0.000 1.268 333 A HN 1.461 nan 8.150 nan 0.000 0.438 334 G N 0.235 108.821 108.800 -0.357 0.000 2.278 334 G HA2 0.306 4.267 3.960 0.002 0.000 0.265 334 G HA3 0.306 4.267 3.960 0.002 0.000 0.265 334 G C -1.622 173.143 174.900 -0.225 0.000 1.329 334 G CA -0.125 44.846 45.100 -0.215 0.000 1.017 334 G HN 0.926 nan 8.290 nan 0.000 0.472 335 D N 1.095 121.405 120.400 -0.150 0.000 2.411 335 D HA 0.444 5.085 4.640 0.002 0.000 0.225 335 D C 1.542 177.720 176.300 -0.203 0.000 1.156 335 D CA -0.438 53.467 54.000 -0.158 0.000 0.874 335 D CB 0.430 41.147 40.800 -0.138 0.000 1.034 335 D HN 0.358 nan 8.370 nan 0.000 0.502 336 L N 2.725 123.777 121.223 -0.285 0.000 2.591 336 L HA 0.093 4.434 4.340 0.002 0.000 0.228 336 L C 0.610 177.237 176.870 -0.404 0.000 1.133 336 L CA -0.236 54.326 54.840 -0.463 0.000 0.880 336 L CB -0.385 41.092 42.059 -0.971 0.000 1.033 336 L HN 0.398 nan 8.230 nan 0.000 0.450 337 N N 0.886 119.412 118.700 -0.289 0.000 2.725 337 N HA -0.173 4.569 4.740 0.002 0.000 0.251 337 N C -0.765 174.610 175.510 -0.226 0.000 1.031 337 N CA 0.656 53.545 53.050 -0.269 0.000 0.720 337 N CB -0.833 37.457 38.487 -0.329 0.000 0.930 337 N HN 0.205 nan 8.380 nan 0.000 0.543 338 V N -0.852 118.951 119.914 -0.186 0.000 2.924 338 V HA 0.743 4.864 4.120 0.002 0.000 0.300 338 V C -1.341 174.809 176.094 0.094 0.000 1.227 338 V CA -0.337 61.901 62.300 -0.105 0.000 0.954 338 V CB 2.044 33.670 31.823 -0.328 0.000 1.055 338 V HN 0.287 nan 8.190 nan 0.000 0.429 339 A N 4.018 127.028 122.820 0.317 0.000 2.273 339 A HA 0.694 5.015 4.320 0.002 0.000 0.320 339 A C 0.487 178.282 177.584 0.352 0.000 1.358 339 A CA 0.187 52.451 52.037 0.379 0.000 0.910 339 A CB 1.082 20.331 19.000 0.415 0.000 1.159 339 A HN 1.278 nan 8.150 nan 0.000 0.526 340 E N 2.810 123.196 120.200 0.310 0.000 2.230 340 E HA 0.014 4.365 4.350 0.002 0.000 0.192 340 E C 0.563 177.256 176.600 0.155 0.000 0.987 340 E CA 0.720 57.283 56.400 0.271 0.000 0.841 340 E CB 0.154 30.122 29.700 0.447 0.000 0.783 340 E HN 0.423 nan 8.360 nan 0.000 0.481 341 R N 1.437 121.964 120.500 0.046 0.000 2.490 341 R HA 0.113 4.454 4.340 0.002 0.000 0.278 341 R C 0.329 176.587 176.300 -0.071 0.000 1.069 341 R CA -0.049 55.905 56.100 -0.243 0.000 1.080 341 R CB 0.528 30.313 30.300 -0.858 0.000 1.030 341 R HN 0.183 nan 8.270 nan 0.000 0.491 342 D N 1.362 121.756 120.400 -0.010 0.000 2.182 342 D HA -0.189 4.453 4.640 0.002 0.000 0.201 342 D C 1.231 177.655 176.300 0.207 0.000 0.986 342 D CA 1.719 55.922 54.000 0.338 0.000 0.847 342 D CB 0.040 41.029 40.800 0.314 0.000 0.942 342 D HN 0.611 nan 8.370 nan 0.000 0.467 343 Y N -1.130 119.117 120.300 -0.089 0.000 2.493 343 Y HA 0.347 4.898 4.550 0.002 0.000 0.275 343 Y C 0.974 176.849 175.900 -0.042 0.000 1.183 343 Y CA -0.466 57.377 58.100 -0.427 0.000 1.258 343 Y CB -0.132 37.591 38.460 -1.228 0.000 1.108 343 Y HN -0.281 nan 8.280 nan 0.000 0.521 344 D N 1.643 122.024 120.400 -0.033 0.000 2.349 344 D HA 0.034 4.676 4.640 0.002 0.000 0.224 344 D C 0.158 176.528 176.300 0.116 0.000 1.029 344 D CA 0.453 54.520 54.000 0.111 0.000 0.879 344 D CB 0.213 41.067 40.800 0.090 0.000 0.906 344 D HN 0.636 nan 8.370 nan 0.000 0.528 345 R N -0.786 119.675 120.500 -0.064 0.000 2.680 345 R HA 0.304 4.645 4.340 0.002 0.000 0.269 345 R C -0.585 175.589 176.300 -0.209 0.000 1.026 345 R CA -1.092 54.683 56.100 -0.540 0.000 0.889 345 R CB 0.243 29.596 30.300 -1.578 0.000 1.241 345 R HN -0.127 nan 8.270 nan 0.000 0.463 346 Y N -0.175 119.916 120.300 -0.348 0.000 2.550 346 Y HA 0.225 4.776 4.550 0.002 0.000 0.343 346 Y C -0.628 175.237 175.900 -0.058 0.000 1.245 346 Y CA -0.843 57.237 58.100 -0.032 0.000 1.462 346 Y CB 0.313 38.703 38.460 -0.117 0.000 1.340 346 Y HN 0.640 nan 8.280 nan 0.000 0.604 347 Y N 2.560 122.828 120.300 -0.054 0.000 2.313 347 Y HA 0.615 5.166 4.550 0.002 0.000 0.332 347 Y C -0.448 175.425 175.900 -0.045 0.000 1.071 347 Y CA -0.505 57.550 58.100 -0.075 0.000 1.169 347 Y CB 0.609 39.110 38.460 0.067 0.000 1.192 347 Y HN 1.000 nan 8.280 nan 0.000 0.487 348 A N 3.936 126.568 122.820 -0.314 0.000 2.589 348 A HA 0.661 4.982 4.320 0.002 0.000 0.296 348 A C 0.162 177.611 177.584 -0.225 0.000 1.062 348 A CA -0.154 51.833 52.037 -0.084 0.000 0.686 348 A CB 0.614 19.643 19.000 0.048 0.000 1.282 348 A HN 1.692 nan 8.150 nan 0.000 0.404 349 G N 0.248 109.029 108.800 -0.033 0.000 2.550 349 G HA2 0.115 4.077 3.960 0.002 0.000 0.277 349 G HA3 0.115 4.077 3.960 0.002 0.000 0.277 349 G C 0.681 175.574 174.900 -0.013 0.000 1.190 349 G CA 1.045 46.134 45.100 -0.018 0.000 0.971 349 G HN 2.326 nan 8.290 nan 0.000 0.559 350 T N -1.094 113.443 114.554 -0.028 0.000 2.952 350 T HA 0.565 4.916 4.350 0.002 0.000 0.286 350 T C 1.216 175.905 174.700 -0.018 0.000 1.024 350 T CA 0.615 62.746 62.100 0.051 0.000 1.029 350 T CB 1.250 70.182 68.868 0.107 0.000 1.094 350 T HN 0.907 nan 8.240 nan 0.000 0.515 351 F N 2.340 122.282 119.950 -0.013 0.000 2.126 351 F HA 0.053 4.581 4.527 0.002 0.000 0.299 351 F C 2.420 178.251 175.800 0.052 0.000 1.096 351 F CA 2.122 60.143 58.000 0.035 0.000 1.255 351 F CB -0.237 38.868 39.000 0.174 0.000 0.997 351 F HN 0.733 nan 8.300 nan 0.000 0.479 352 K N -0.551 119.913 120.400 0.107 0.000 2.020 352 K HA -0.245 4.076 4.320 0.002 0.000 0.212 352 K C 2.442 179.018 176.600 -0.041 0.000 1.050 352 K CA 1.930 58.225 56.287 0.013 0.000 0.929 352 K CB -0.719 31.818 32.500 0.061 0.000 0.714 352 K HN 0.253 nan 8.250 nan 0.000 0.443 353 S N -0.125 115.557 115.700 -0.030 0.000 2.423 353 S HA -0.074 4.397 4.470 0.002 0.000 0.231 353 S C 1.904 176.465 174.600 -0.065 0.000 1.014 353 S CA 1.070 59.247 58.200 -0.037 0.000 0.965 353 S CB -0.157 63.025 63.200 -0.031 0.000 0.785 353 S HN 0.356 nan 8.310 nan 0.000 0.495 354 M N 0.538 120.058 119.600 -0.133 0.000 2.132 354 M HA -0.070 4.411 4.480 0.002 0.000 0.263 354 M C 2.019 178.370 176.300 0.085 0.000 1.065 354 M CA 1.390 56.594 55.300 -0.160 0.000 1.122 354 M CB -0.256 32.158 32.600 -0.311 0.000 1.365 354 M HN 0.332 nan 8.290 nan 0.000 0.411 355 Q N -0.112 119.684 119.800 -0.007 0.000 2.466 355 Q HA -0.065 4.276 4.340 0.002 0.000 0.210 355 Q C 0.896 176.898 176.000 0.004 0.000 0.961 355 Q CA 0.469 56.247 55.803 -0.043 0.000 0.953 355 Q CB 0.030 28.582 28.738 -0.309 0.000 1.011 355 Q HN 0.556 nan 8.270 nan 0.000 0.516 356 E N -0.554 119.666 120.200 0.034 0.000 2.472 356 E HA 0.036 4.387 4.350 0.002 0.000 0.196 356 E C -0.128 176.518 176.600 0.076 0.000 1.033 356 E CA -0.285 56.137 56.400 0.037 0.000 0.886 356 E CB 0.540 30.253 29.700 0.020 0.000 0.944 356 E HN 0.195 nan 8.360 nan 0.000 0.492 357 C N 2.308 121.698 119.300 0.151 0.000 2.536 357 C HA 0.168 4.630 4.460 0.002 0.000 0.396 357 C C 1.031 176.118 174.990 0.162 0.000 1.279 357 C CA -0.842 58.291 59.018 0.193 0.000 2.148 357 C CB 0.110 28.088 27.740 0.397 0.000 2.584 357 C HN 0.332 nan 8.230 nan 0.000 0.579 358 S N 2.346 118.057 115.700 0.018 0.000 2.537 358 S HA 0.448 4.919 4.470 0.002 0.000 0.286 358 S C 1.013 175.552 174.600 -0.102 0.000 1.299 358 S CA 0.374 58.548 58.200 -0.043 0.000 1.067 358 S CB 0.423 63.566 63.200 -0.095 0.000 0.864 358 S HN 1.939 nan 8.310 nan 0.000 0.494 359 G N 2.433 111.236 108.800 0.005 0.000 2.238 359 G HA2 -0.233 3.728 3.960 0.002 0.000 0.217 359 G HA3 -0.233 3.728 3.960 0.002 0.000 0.217 359 G C 0.154 175.302 174.900 0.413 0.000 0.996 359 G CA 0.218 45.365 45.100 0.080 0.000 0.632 359 G HN 0.893 nan 8.290 nan 0.000 0.503 360 F N 2.298 122.391 119.950 0.239 0.000 2.746 360 F HA 0.744 5.272 4.527 0.002 0.000 0.320 360 F C 1.408 177.214 175.800 0.009 0.000 1.097 360 F CA 0.148 58.237 58.000 0.148 0.000 1.195 360 F CB 0.438 39.513 39.000 0.125 0.000 1.056 360 F HN 0.420 nan 8.300 nan 0.000 0.562 361 A N 1.381 124.217 122.820 0.026 0.000 2.531 361 A HA 0.232 4.553 4.320 0.002 0.000 0.236 361 A C -1.449 176.050 177.584 -0.141 0.000 1.062 361 A CA -0.718 51.281 52.037 -0.065 0.000 0.760 361 A CB -0.276 18.714 19.000 -0.017 0.000 0.995 361 A HN 0.188 nan 8.150 nan 0.000 0.501 362 P HA -0.169 nan 4.420 nan 0.000 0.215 362 P C 0.903 178.162 177.300 -0.069 0.000 1.157 362 P CA 1.725 64.746 63.100 -0.130 0.000 0.874 362 P CB 0.151 31.799 31.700 -0.087 0.000 0.790 363 E N -0.430 119.745 120.200 -0.041 0.000 2.106 363 E HA -0.163 4.188 4.350 0.002 0.000 0.192 363 E C 1.977 178.579 176.600 0.002 0.000 0.984 363 E CA 0.981 57.371 56.400 -0.015 0.000 0.806 363 E CB -0.584 29.110 29.700 -0.010 0.000 0.750 363 E HN 0.397 nan 8.360 nan 0.000 0.458 364 E N 0.413 120.611 120.200 -0.004 0.000 2.085 364 E HA -0.177 4.174 4.350 0.002 0.000 0.194 364 E C 2.071 178.704 176.600 0.054 0.000 0.994 364 E CA 1.025 57.435 56.400 0.016 0.000 0.801 364 E CB -0.004 29.694 29.700 -0.003 0.000 0.743 364 E HN 0.191 nan 8.360 nan 0.000 0.453 365 R N 0.060 120.573 120.500 0.022 0.000 2.073 365 R HA -0.002 4.339 4.340 0.002 0.000 0.229 365 R C 2.403 178.761 176.300 0.096 0.000 1.120 365 R CA 1.114 57.256 56.100 0.070 0.000 0.967 365 R CB -0.304 29.979 30.300 -0.029 0.000 0.862 365 R HN 0.226 nan 8.270 nan 0.000 0.436 366 M N 0.458 120.082 119.600 0.040 0.000 2.149 366 M HA -0.147 4.334 4.480 0.002 0.000 0.261 366 M C 2.502 178.833 176.300 0.052 0.000 1.064 366 M CA 1.511 56.831 55.300 0.034 0.000 1.102 366 M CB -0.325 32.281 32.600 0.011 0.000 1.369 366 M HN 0.109 nan 8.290 nan 0.000 0.408 367 S N 0.147 115.893 115.700 0.078 0.000 2.371 367 S HA -0.112 4.360 4.470 0.002 0.000 0.224 367 S C 1.707 176.403 174.600 0.160 0.000 1.029 367 S CA 0.863 59.118 58.200 0.090 0.000 0.978 367 S CB -0.252 62.998 63.200 0.085 0.000 0.833 367 S HN 0.475 nan 8.310 nan 0.000 0.466 368 F N 2.676 122.652 119.950 0.043 0.000 2.146 368 F HA 0.102 4.630 4.527 0.002 0.000 0.298 368 F C 2.224 178.068 175.800 0.074 0.000 1.096 368 F CA 1.399 59.442 58.000 0.073 0.000 1.275 368 F CB -0.484 38.509 39.000 -0.011 0.000 1.008 368 F HN 0.104 nan 8.300 nan 0.000 0.480 369 R N 0.172 120.630 120.500 -0.070 0.000 2.105 369 R HA -0.194 4.147 4.340 0.002 0.000 0.239 369 R C 2.301 178.538 176.300 -0.105 0.000 1.135 369 R CA 1.672 57.675 56.100 -0.161 0.000 0.967 369 R CB -0.691 29.584 30.300 -0.042 0.000 0.861 369 R HN 0.449 nan 8.270 nan 0.000 0.442 370 E N 0.065 120.245 120.200 -0.035 0.000 2.072 370 E HA -0.137 4.214 4.350 0.002 0.000 0.191 370 E C 1.518 178.105 176.600 -0.023 0.000 0.985 370 E CA 1.406 57.793 56.400 -0.021 0.000 0.801 370 E CB 0.172 29.870 29.700 -0.004 0.000 0.750 370 E HN 0.246 nan 8.360 nan 0.000 0.452 371 T N 1.103 115.654 114.554 -0.005 0.000 2.652 371 T HA -0.175 4.176 4.350 0.002 0.000 0.267 371 T C 1.908 176.620 174.700 0.019 0.000 1.039 371 T CA 1.635 63.743 62.100 0.013 0.000 1.153 371 T CB -0.160 68.774 68.868 0.110 0.000 0.863 371 T HN 0.212 nan 8.240 nan 0.000 0.428 372 M N 0.758 120.332 119.600 -0.044 0.000 2.159 372 M HA -0.126 4.355 4.480 0.002 0.000 0.263 372 M C 2.633 178.944 176.300 0.019 0.000 1.063 372 M CA 1.381 56.674 55.300 -0.012 0.000 1.110 372 M CB -0.382 32.111 32.600 -0.179 0.000 1.374 372 M HN 0.227 nan 8.290 nan 0.000 0.411 373 Q N 0.764 120.554 119.800 -0.015 0.000 2.020 373 Q HA -0.121 4.221 4.340 0.002 0.000 0.198 373 Q C 2.024 178.035 176.000 0.018 0.000 0.974 373 Q CA 1.519 57.323 55.803 0.001 0.000 0.829 373 Q CB -0.097 28.633 28.738 -0.014 0.000 0.894 373 Q HN 0.444 nan 8.270 nan 0.000 0.433 374 R N -0.092 120.410 120.500 0.004 0.000 2.189 374 R HA -0.073 4.268 4.340 0.002 0.000 0.223 374 R C 1.901 178.223 176.300 0.037 0.000 1.092 374 R CA 1.575 57.670 56.100 -0.008 0.000 0.989 374 R CB 0.032 30.302 30.300 -0.051 0.000 0.876 374 R HN 0.383 nan 8.270 nan 0.000 0.457 375 T N -3.343 111.270 114.554 0.098 0.000 3.069 375 T HA 0.042 4.394 4.350 0.002 0.000 0.252 375 T C 0.394 175.244 174.700 0.250 0.000 1.053 375 T CA -0.235 61.999 62.100 0.223 0.000 0.964 375 T CB -0.181 68.855 68.868 0.280 0.000 1.005 375 T HN 0.340 nan 8.240 nan 0.000 0.532 376 N N 1.328 120.114 118.700 0.144 0.000 2.696 376 N HA -0.197 4.544 4.740 0.002 0.000 0.256 376 N C -0.535 175.016 175.510 0.068 0.000 1.031 376 N CA 0.348 53.456 53.050 0.095 0.000 0.730 376 N CB -0.920 37.618 38.487 0.085 0.000 0.894 376 N HN 0.791 nan 8.380 nan 0.000 0.544 377 S N -1.346 114.413 115.700 0.098 0.000 2.709 377 S HA 0.853 5.324 4.470 0.002 0.000 0.302 377 S C -0.094 174.555 174.600 0.081 0.000 1.127 377 S CA -0.332 57.908 58.200 0.067 0.000 0.905 377 S CB 2.680 65.989 63.200 0.182 0.000 1.151 377 S HN 0.586 nan 8.310 nan 0.000 0.510 378 V N -1.615 118.358 119.914 0.099 0.000 2.841 378 V HA 0.603 4.724 4.120 0.002 0.000 0.310 378 V C -1.016 175.188 176.094 0.183 0.000 1.090 378 V CA -0.892 61.474 62.300 0.109 0.000 0.930 378 V CB 1.647 33.528 31.823 0.096 0.000 1.014 378 V HN 0.963 nan 8.190 nan 0.000 0.425 379 D N 2.834 123.352 120.400 0.198 0.000 2.346 379 D HA 0.048 4.689 4.640 0.002 0.000 0.267 379 D C 0.777 177.262 176.300 0.309 0.000 1.320 379 D CA 0.055 54.249 54.000 0.323 0.000 0.951 379 D CB 1.002 42.033 40.800 0.384 0.000 1.079 379 D HN 0.635 nan 8.370 nan 0.000 0.509 380 I N 4.831 125.602 120.570 0.334 0.000 2.394 380 I HA -0.097 4.075 4.170 0.002 0.000 0.251 380 I C 1.706 178.025 176.117 0.336 0.000 1.136 380 I CA 0.831 62.309 61.300 0.296 0.000 1.425 380 I CB -0.484 37.693 38.000 0.295 0.000 1.079 380 I HN 0.480 nan 8.210 nan 0.000 0.425 381 F N 1.310 121.424 119.950 0.273 0.000 2.126 381 F HA -0.238 4.290 4.527 0.002 0.000 0.299 381 F C 2.316 178.318 175.800 0.338 0.000 1.096 381 F CA 1.594 59.795 58.000 0.335 0.000 1.255 381 F CB -0.135 38.996 39.000 0.218 0.000 0.997 381 F HN -0.045 nan 8.300 nan 0.000 0.479 382 R N -0.033 120.645 120.500 0.296 0.000 2.299 382 R HA -0.003 4.339 4.340 0.002 0.000 0.197 382 R C 1.886 178.256 176.300 0.117 0.000 0.971 382 R CA 0.345 56.563 56.100 0.195 0.000 1.030 382 R CB -0.378 30.072 30.300 0.249 0.000 0.932 382 R HN 0.510 nan 8.270 nan 0.000 0.477 383 Q N 0.188 120.051 119.800 0.106 0.000 2.212 383 Q HA 0.077 4.418 4.340 0.002 0.000 0.199 383 Q C 1.934 177.912 176.000 -0.036 0.000 0.950 383 Q CA 0.749 56.582 55.803 0.051 0.000 0.863 383 Q CB 0.296 29.077 28.738 0.071 0.000 0.944 383 Q HN 0.279 nan 8.270 nan 0.000 0.465 384 L N -1.247 119.919 121.223 -0.095 0.000 2.209 384 L HA -0.037 4.304 4.340 0.002 0.000 0.207 384 L C 0.168 176.667 176.870 -0.619 0.000 1.094 384 L CA 0.684 55.303 54.840 -0.368 0.000 0.790 384 L CB 0.272 42.083 42.059 -0.413 0.000 0.932 384 L HN 0.142 nan 8.230 nan 0.000 0.447 385 Y N -0.994 119.185 120.300 -0.201 0.000 2.490 385 Y HA 0.268 4.819 4.550 0.002 0.000 0.346 385 Y C -1.777 174.085 175.900 -0.063 0.000 1.023 385 Y CA -1.830 56.169 58.100 -0.167 0.000 1.142 385 Y CB 0.170 38.434 38.460 -0.328 0.000 1.126 385 Y HN -0.080 nan 8.280 nan 0.000 0.647 386 P HA -0.116 nan 4.420 nan 0.000 0.223 386 P C 0.721 178.158 177.300 0.229 0.000 1.151 386 P CA 1.363 64.552 63.100 0.147 0.000 0.787 386 P CB 0.651 32.408 31.700 0.095 0.000 0.788 387 Q N -1.411 118.490 119.800 0.168 0.000 2.189 387 Q HA 0.311 4.652 4.340 0.002 0.000 0.223 387 Q C 0.706 176.739 176.000 0.055 0.000 0.828 387 Q CA -0.309 55.531 55.803 0.062 0.000 0.967 387 Q CB 0.711 29.442 28.738 -0.011 0.000 1.139 387 Q HN 0.110 nan 8.270 nan 0.000 0.497 388 A N 0.358 123.309 122.820 0.218 0.000 2.425 388 A HA 0.624 4.945 4.320 0.002 0.000 0.242 388 A C 0.496 178.240 177.584 0.267 0.000 1.077 388 A CA 0.819 53.018 52.037 0.270 0.000 0.781 388 A CB 0.307 19.558 19.000 0.418 0.000 1.020 388 A HN 0.222 nan 8.150 nan 0.000 0.494 389 G N 1.004 109.959 108.800 0.259 0.000 2.402 389 G HA2 0.480 4.441 3.960 0.002 0.000 0.301 389 G HA3 0.480 4.441 3.960 0.002 0.000 0.301 389 G C -3.603 171.526 174.900 0.380 0.000 1.615 389 G CA -0.671 44.601 45.100 0.287 0.000 0.889 389 G HN 0.594 nan 8.290 nan 0.000 0.647 390 P HA 0.528 nan 4.420 nan 0.000 0.293 390 P C -0.485 176.666 177.300 -0.250 0.000 1.300 390 P CA -0.564 62.593 63.100 0.095 0.000 0.792 390 P CB 1.750 33.422 31.700 -0.046 0.000 0.925 391 V N 5.303 125.005 119.914 -0.354 0.000 2.409 391 V HA 0.377 4.498 4.120 0.002 0.000 0.290 391 V C -0.724 175.199 176.094 -0.285 0.000 1.017 391 V CA -0.493 61.617 62.300 -0.316 0.000 0.841 391 V CB 0.361 32.051 31.823 -0.222 0.000 1.003 391 V HN 0.372 nan 8.190 nan 0.000 0.426 392 Y N 1.862 122.181 120.300 0.032 0.000 2.598 392 Y HA 0.622 5.173 4.550 0.002 0.000 0.340 392 Y C 1.113 176.828 175.900 -0.309 0.000 1.038 392 Y CA -1.331 56.669 58.100 -0.166 0.000 1.100 392 Y CB 2.305 40.576 38.460 -0.315 0.000 1.281 392 Y HN 0.586 nan 8.280 nan 0.000 0.488 393 S N -0.689 114.842 115.700 -0.281 0.000 2.687 393 S HA 0.323 4.794 4.470 0.002 0.000 0.247 393 S C -0.594 173.748 174.600 -0.431 0.000 1.050 393 S CA -0.140 57.943 58.200 -0.194 0.000 1.063 393 S CB 0.234 63.510 63.200 0.127 0.000 1.039 393 S HN 0.406 nan 8.310 nan 0.000 0.580 394 F N 1.423 120.745 119.950 -1.047 0.000 2.578 394 F HA 0.698 5.226 4.527 0.002 0.000 0.311 394 F C -2.210 172.967 175.800 -1.038 0.000 1.094 394 F CA -1.220 56.224 58.000 -0.926 0.000 0.923 394 F CB 1.323 39.882 39.000 -0.734 0.000 1.230 394 F HN 0.135 nan 8.300 nan 0.000 0.450 395 W N 4.640 125.198 121.300 -1.236 0.000 2.884 395 W HA 0.260 4.921 4.660 0.002 0.000 0.336 395 W C -0.478 175.349 176.519 -1.153 0.000 1.038 395 W CA -0.990 55.783 57.345 -0.954 0.000 1.247 395 W CB 1.765 30.981 29.460 -0.407 0.000 1.351 395 W HN 0.570 nan 8.180 nan 0.000 0.446 396 S N 1.806 117.043 115.700 -0.773 0.000 2.546 396 S HA -0.022 4.449 4.470 0.002 0.000 0.290 396 S C 1.076 175.602 174.600 -0.124 0.000 1.290 396 S CA 0.654 58.660 58.200 -0.324 0.000 1.069 396 S CB 0.924 64.110 63.200 -0.024 0.000 0.846 396 S HN 0.524 nan 8.310 nan 0.000 0.495 397 Q N 2.931 122.706 119.800 -0.042 0.000 2.389 397 Q HA 0.004 4.345 4.340 0.002 0.000 0.204 397 Q C 2.198 178.197 176.000 -0.001 0.000 0.944 397 Q CA 0.345 56.140 55.803 -0.015 0.000 0.908 397 Q CB 0.027 28.772 28.738 0.011 0.000 1.002 397 Q HN 0.765 nan 8.270 nan 0.000 0.493 398 R N 1.322 121.832 120.500 0.017 0.000 2.120 398 R HA -0.090 4.251 4.340 0.002 0.000 0.234 398 R C 0.982 177.291 176.300 0.014 0.000 1.123 398 R CA 0.726 56.840 56.100 0.023 0.000 0.975 398 R CB -0.188 30.137 30.300 0.041 0.000 0.866 398 R HN 0.247 nan 8.270 nan 0.000 0.446 399 I N -2.740 117.833 120.570 0.005 0.000 3.204 399 I HA 0.293 4.464 4.170 0.002 0.000 0.313 399 I C -0.358 175.738 176.117 -0.036 0.000 1.082 399 I CA -0.910 60.382 61.300 -0.012 0.000 1.033 399 I CB 1.119 39.109 38.000 -0.017 0.000 1.304 399 I HN -0.180 nan 8.210 nan 0.000 0.536 400 N N 0.893 119.564 118.700 -0.050 0.000 3.331 400 N HA 0.280 5.021 4.740 0.002 0.000 0.303 400 N C 1.064 176.520 175.510 -0.090 0.000 1.326 400 N CA 0.108 53.120 53.050 -0.063 0.000 1.207 400 N CB 0.539 38.992 38.487 -0.057 0.000 1.477 400 N HN 0.862 nan 8.380 nan 0.000 0.541 401 G N 0.350 109.097 108.800 -0.089 0.000 2.404 401 G HA2 -0.245 3.716 3.960 0.002 0.000 0.215 401 G HA3 -0.245 3.716 3.960 0.002 0.000 0.215 401 G C 1.536 176.372 174.900 -0.107 0.000 1.174 401 G CA 0.339 45.386 45.100 -0.088 0.000 0.780 401 G HN 0.380 nan 8.290 nan 0.000 0.537 402 R N 0.739 121.122 120.500 -0.196 0.000 2.082 402 R HA -0.078 4.263 4.340 0.002 0.000 0.234 402 R C 0.062 176.101 176.300 -0.435 0.000 1.136 402 R CA 1.904 57.682 56.100 -0.536 0.000 0.935 402 R CB -0.838 29.172 30.300 -0.483 0.000 0.842 402 R HN 0.293 nan 8.270 nan 0.000 0.430 403 P HA -0.142 nan 4.420 nan 0.000 0.218 403 P C 0.210 177.419 177.300 -0.152 0.000 1.148 403 P CA 1.535 64.520 63.100 -0.192 0.000 0.822 403 P CB 0.020 31.640 31.700 -0.133 0.000 0.784 404 R N -1.528 118.890 120.500 -0.136 0.000 2.317 404 R HA 0.145 4.486 4.340 0.002 0.000 0.208 404 R C 0.526 176.789 176.300 -0.061 0.000 0.914 404 R CA -0.129 55.914 56.100 -0.095 0.000 1.060 404 R CB -0.710 29.532 30.300 -0.096 0.000 1.015 404 R HN 0.099 nan 8.270 nan 0.000 0.498 405 N N 1.868 120.529 118.700 -0.064 0.000 2.708 405 N HA -0.165 4.576 4.740 0.002 0.000 0.251 405 N C -0.822 174.880 175.510 0.320 0.000 1.017 405 N CA 0.741 53.867 53.050 0.127 0.000 0.742 405 N CB -0.532 38.024 38.487 0.115 0.000 0.943 405 N HN 0.366 nan 8.380 nan 0.000 0.539 406 L N -1.726 119.546 121.223 0.082 0.000 2.283 406 L HA 0.821 5.162 4.340 0.002 0.000 0.281 406 L C 0.619 177.229 176.870 -0.433 0.000 1.033 406 L CA -0.391 54.281 54.840 -0.281 0.000 0.848 406 L CB 1.300 42.889 42.059 -0.783 0.000 1.226 406 L HN 0.042 nan 8.230 nan 0.000 0.429 407 G N 2.165 110.667 108.800 -0.497 0.000 2.911 407 G HA2 0.657 4.618 3.960 0.002 0.000 0.299 407 G HA3 0.657 4.618 3.960 0.002 0.000 0.299 407 G C -2.400 171.872 174.900 -1.046 0.000 1.283 407 G CA -0.657 44.071 45.100 -0.620 0.000 0.805 407 G HN 0.519 nan 8.290 nan 0.000 0.548 408 W N -0.485 120.355 121.300 -0.767 0.000 2.844 408 W HA 0.703 5.364 4.660 0.002 0.000 0.340 408 W C 0.152 176.582 176.519 -0.148 0.000 1.093 408 W CA -0.959 56.182 57.345 -0.339 0.000 1.212 408 W CB 1.768 31.204 29.460 -0.040 0.000 1.422 408 W HN 0.377 nan 8.180 nan 0.000 0.515 409 R N 2.844 123.482 120.500 0.230 0.000 2.287 409 R HA 0.374 4.715 4.340 0.002 0.000 0.327 409 R C -0.005 176.281 176.300 -0.024 0.000 1.109 409 R CA -0.045 56.082 56.100 0.044 0.000 1.013 409 R CB -0.072 30.220 30.300 -0.014 0.000 1.126 409 R HN 0.756 nan 8.270 nan 0.000 0.503 410 L N 2.108 123.325 121.223 -0.010 0.000 2.664 410 L HA 0.277 4.618 4.340 0.002 0.000 0.233 410 L C -0.521 176.352 176.870 0.005 0.000 1.113 410 L CA 0.142 55.019 54.840 0.063 0.000 0.896 410 L CB 0.553 42.623 42.059 0.020 0.000 1.163 410 L HN 0.493 nan 8.230 nan 0.000 0.497 411 D N -0.815 119.420 120.400 -0.276 0.000 2.278 411 D HA 0.520 5.161 4.640 0.002 0.000 0.245 411 D C -1.137 174.674 176.300 -0.816 0.000 1.052 411 D CA -0.069 53.733 54.000 -0.331 0.000 0.834 411 D CB 1.429 42.136 40.800 -0.154 0.000 1.194 411 D HN -0.127 nan 8.370 nan 0.000 0.481 412 Y N 0.521 120.445 120.300 -0.627 0.000 2.581 412 Y HA 0.562 5.113 4.550 0.002 0.000 0.345 412 Y C -0.922 174.612 175.900 -0.611 0.000 1.036 412 Y CA -1.262 56.495 58.100 -0.571 0.000 1.042 412 Y CB 1.574 39.791 38.460 -0.405 0.000 1.289 412 Y HN 0.256 nan 8.280 nan 0.000 0.471 413 F N 1.549 121.522 119.950 0.038 0.000 2.434 413 F HA 0.524 5.052 4.527 0.003 0.000 0.355 413 F C -0.659 175.268 175.800 0.212 0.000 1.115 413 F CA -0.930 57.150 58.000 0.134 0.000 1.010 413 F CB 1.281 40.388 39.000 0.178 0.000 1.234 413 F HN 0.027 nan 8.300 nan 0.000 0.439 414 V N 4.955 125.093 119.914 0.375 0.000 2.370 414 V HA 0.508 4.629 4.120 0.002 0.000 0.279 414 V C -0.362 175.993 176.094 0.436 0.000 1.029 414 V CA -0.672 61.882 62.300 0.422 0.000 0.870 414 V CB 1.685 33.817 31.823 0.516 0.000 0.984 414 V HN 0.452 nan 8.190 nan 0.000 0.451 415 V N 3.972 124.036 119.914 0.250 0.000 2.656 415 V HA 0.370 4.491 4.120 0.002 0.000 0.307 415 V C 0.325 176.320 176.094 -0.165 0.000 1.051 415 V CA -0.467 61.872 62.300 0.065 0.000 0.893 415 V CB 2.613 34.526 31.823 0.151 0.000 0.999 415 V HN 0.943 nan 8.190 nan 0.000 0.426 416 S N 3.154 118.529 115.700 -0.541 0.000 2.599 416 S HA -0.056 4.415 4.470 0.002 0.000 0.303 416 S C 1.555 176.073 174.600 -0.138 0.000 1.267 416 S CA 0.294 58.206 58.200 -0.480 0.000 1.055 416 S CB 0.751 63.677 63.200 -0.456 0.000 0.790 416 S HN 0.901 nan 8.310 nan 0.000 0.500 417 S N 2.806 118.467 115.700 -0.064 0.000 2.374 417 S HA -0.238 4.234 4.470 0.002 0.000 0.227 417 S C 2.042 176.668 174.600 0.044 0.000 1.037 417 S CA 1.685 59.892 58.200 0.011 0.000 1.024 417 S CB -0.287 62.928 63.200 0.024 0.000 0.861 417 S HN 0.838 nan 8.310 nan 0.000 0.456 418 R N 1.046 121.571 120.500 0.041 0.000 2.285 418 R HA 0.078 4.420 4.340 0.002 0.000 0.213 418 R C 1.542 177.948 176.300 0.177 0.000 1.068 418 R CA 0.988 57.148 56.100 0.100 0.000 1.004 418 R CB -0.354 30.001 30.300 0.091 0.000 0.873 418 R HN 0.368 nan 8.270 nan 0.000 0.467 419 L N 0.105 121.407 121.223 0.132 0.000 2.554 419 L HA 0.267 4.608 4.340 0.002 0.000 0.225 419 L C 2.512 179.547 176.870 0.275 0.000 1.104 419 L CA 0.354 55.315 54.840 0.202 0.000 0.866 419 L CB -0.009 42.095 42.059 0.075 0.000 1.047 419 L HN 0.269 nan 8.230 nan 0.000 0.468 420 A N 0.872 123.799 122.820 0.178 0.000 1.883 420 A HA -0.262 4.059 4.320 0.002 0.000 0.217 420 A C 2.508 180.177 177.584 0.142 0.000 1.186 420 A CA 2.250 54.377 52.037 0.149 0.000 0.624 420 A CB -0.720 18.340 19.000 0.101 0.000 0.822 420 A HN 0.506 nan 8.150 nan 0.000 0.444 421 S N -1.411 114.350 115.700 0.102 0.000 2.419 421 S HA -0.207 4.264 4.470 0.002 0.000 0.235 421 S C 1.648 176.211 174.600 -0.061 0.000 1.019 421 S CA 1.495 59.683 58.200 -0.020 0.000 0.982 421 S CB -0.830 62.293 63.200 -0.128 0.000 0.789 421 S HN 0.601 nan 8.310 nan 0.000 0.490 422 Y N 1.609 121.949 120.300 0.068 0.000 2.583 422 Y HA 0.305 4.856 4.550 0.001 0.000 0.293 422 Y C 0.770 176.738 175.900 0.113 0.000 1.157 422 Y CA -0.252 57.894 58.100 0.077 0.000 1.315 422 Y CB -0.068 38.443 38.460 0.086 0.000 1.021 422 Y HN 0.099 nan 8.280 nan 0.000 0.536 423 V N 0.662 120.728 119.914 0.253 0.000 2.432 423 V HA 0.018 4.139 4.120 0.002 0.000 0.271 423 V C 0.897 177.117 176.094 0.211 0.000 1.046 423 V CA -0.282 62.167 62.300 0.248 0.000 0.945 423 V CB 1.194 33.152 31.823 0.225 0.000 0.992 423 V HN 0.052 nan 8.190 nan 0.000 0.471 424 V N 2.893 122.974 119.914 0.279 0.000 2.446 424 V HA 0.094 4.216 4.120 0.002 0.000 0.244 424 V C 0.569 176.809 176.094 0.244 0.000 1.039 424 V CA 1.445 63.912 62.300 0.279 0.000 1.045 424 V CB -0.085 31.991 31.823 0.421 0.000 0.681 424 V HN 0.971 nan 8.190 nan 0.000 0.459 425 D N -2.802 117.751 120.400 0.254 0.000 2.622 425 D HA 0.451 5.092 4.640 0.002 0.000 0.255 425 D C -1.813 174.598 176.300 0.185 0.000 1.246 425 D CA -0.222 53.887 54.000 0.181 0.000 0.795 425 D CB 2.281 43.089 40.800 0.014 0.000 1.369 425 D HN 0.071 nan 8.370 nan 0.000 0.425 426 C N 3.063 122.604 119.300 0.401 0.000 2.705 426 C HA 0.829 5.291 4.460 0.002 0.000 0.369 426 C C -1.816 173.577 174.990 0.672 0.000 1.069 426 C CA -0.574 58.674 59.018 0.382 0.000 1.260 426 C CB -0.996 27.072 27.740 0.546 0.000 1.764 426 C HN 0.404 nan 8.230 nan 0.000 0.469 427 F N 4.883 124.971 119.950 0.230 0.000 2.631 427 F HA 0.911 5.439 4.527 0.001 0.000 0.308 427 F C -2.885 172.382 175.800 -0.888 0.000 1.097 427 F CA -2.321 55.617 58.000 -0.103 0.000 0.952 427 F CB 0.932 39.963 39.000 0.051 0.000 1.307 427 F HN 0.300 nan 8.300 nan 0.000 0.450 428 P HA 0.390 nan 4.420 nan 0.000 0.278 428 P C -1.042 176.088 177.300 -0.284 0.000 1.266 428 P CA -0.501 61.907 63.100 -1.154 0.000 0.807 428 P CB 1.606 32.746 31.700 -0.933 0.000 1.094 429 M N 0.594 120.085 119.600 -0.182 0.000 2.488 429 M HA 0.251 4.732 4.480 0.002 0.000 0.204 429 M C -2.083 174.203 176.300 -0.025 0.000 0.969 429 M CA -1.574 53.710 55.300 -0.028 0.000 0.720 429 M CB 1.574 34.161 32.600 -0.021 0.000 1.427 429 M HN 0.102 nan 8.290 nan 0.000 0.427 430 P HA -0.068 nan 4.420 nan 0.000 0.226 430 P C 1.374 178.640 177.300 -0.058 0.000 1.153 430 P CA 1.201 64.325 63.100 0.039 0.000 0.777 430 P CB -0.130 31.600 31.700 0.050 0.000 0.794 431 T N -4.342 110.185 114.554 -0.046 0.000 3.129 431 T HA 0.092 4.443 4.350 0.002 0.000 0.251 431 T C 0.614 175.279 174.700 -0.059 0.000 1.117 431 T CA -0.027 62.038 62.100 -0.058 0.000 1.034 431 T CB -0.786 68.061 68.868 -0.034 0.000 0.968 431 T HN -0.202 nan 8.240 nan 0.000 0.526 432 V N 4.237 124.097 119.914 -0.090 0.000 2.389 432 V HA 0.353 4.474 4.120 0.002 0.000 0.264 432 V C 0.262 176.301 176.094 -0.093 0.000 1.049 432 V CA -0.443 61.764 62.300 -0.155 0.000 0.932 432 V CB 0.188 31.789 31.823 -0.370 0.000 1.011 432 V HN 0.472 nan 8.190 nan 0.000 0.475 433 M N 2.871 122.475 119.600 0.006 0.000 2.494 433 M HA 0.656 5.137 4.480 0.002 0.000 0.300 433 M C 1.252 177.687 176.300 0.225 0.000 1.189 433 M CA 0.084 55.439 55.300 0.092 0.000 0.982 433 M CB 0.928 33.548 32.600 0.033 0.000 1.534 433 M HN 0.753 nan 8.290 nan 0.000 0.488 434 G N 0.070 108.989 108.800 0.198 0.000 2.336 434 G HA2 -0.144 3.817 3.960 0.002 0.000 0.194 434 G HA3 -0.144 3.817 3.960 0.002 0.000 0.194 434 G C 0.094 175.067 174.900 0.122 0.000 0.999 434 G CA 0.253 45.451 45.100 0.164 0.000 0.669 434 G HN 0.887 nan 8.290 nan 0.000 0.482 435 S N -0.101 115.734 115.700 0.225 0.000 2.661 435 S HA 0.539 5.010 4.470 0.002 0.000 0.285 435 S C 0.662 175.414 174.600 0.255 0.000 1.138 435 S CA 0.645 58.952 58.200 0.178 0.000 0.855 435 S CB 1.635 64.924 63.200 0.148 0.000 1.136 435 S HN 0.344 nan 8.310 nan 0.000 0.484 436 D N 0.288 120.838 120.400 0.251 0.000 2.363 436 D HA 0.017 4.658 4.640 0.002 0.000 0.220 436 D C 0.230 176.740 176.300 0.351 0.000 0.994 436 D CA 0.768 54.920 54.000 0.254 0.000 0.890 436 D CB -0.395 40.533 40.800 0.214 0.000 0.906 436 D HN 0.539 nan 8.370 nan 0.000 0.530 437 H N -0.122 119.226 119.070 0.463 0.000 2.499 437 H HA 0.385 4.942 4.556 0.002 0.000 0.340 437 H C 0.180 175.889 175.328 0.634 0.000 1.148 437 H CA -0.908 55.437 56.048 0.495 0.000 1.215 437 H CB 2.060 32.030 29.762 0.346 0.000 1.529 437 H HN 0.191 nan 8.280 nan 0.000 0.510 438 C N 2.309 121.987 119.300 0.629 0.000 2.399 438 C HA 0.600 5.061 4.460 0.002 0.000 0.348 438 C C -2.501 172.540 174.990 0.084 0.000 1.183 438 C CA -2.316 56.888 59.018 0.310 0.000 2.023 438 C CB 1.668 29.607 27.740 0.332 0.000 2.361 438 C HN 0.477 nan 8.230 nan 0.000 0.521 439 P HA 0.346 nan 4.420 nan 0.000 0.272 439 P C -1.120 176.183 177.300 0.005 0.000 1.230 439 P CA 0.051 63.002 63.100 -0.247 0.000 0.788 439 P CB 0.235 31.622 31.700 -0.520 0.000 0.949 440 F N 0.572 120.526 119.950 0.007 0.000 2.532 440 F HA 0.430 4.958 4.527 0.002 0.000 0.321 440 F C 0.320 176.224 175.800 0.174 0.000 1.089 440 F CA -0.309 57.709 58.000 0.030 0.000 0.926 440 F CB 2.137 41.139 39.000 0.004 0.000 1.168 440 F HN 0.198 nan 8.300 nan 0.000 0.459 441 Q N 4.993 124.772 119.800 -0.035 0.000 2.387 441 Q HA 0.646 4.988 4.340 0.002 0.000 0.273 441 Q C -1.551 174.192 176.000 -0.429 0.000 1.089 441 Q CA -0.957 54.706 55.803 -0.234 0.000 0.824 441 Q CB 2.457 30.828 28.738 -0.610 0.000 1.367 441 Q HN 0.785 nan 8.270 nan 0.000 0.443 442 M N 2.469 121.871 119.600 -0.330 0.000 2.371 442 M HA 0.397 4.878 4.480 0.002 0.000 0.287 442 M C -2.306 174.101 176.300 0.179 0.000 1.149 442 M CA -0.469 54.661 55.300 -0.284 0.000 0.929 442 M CB 1.513 33.612 32.600 -0.835 0.000 1.683 442 M HN 0.686 nan 8.290 nan 0.000 0.470 443 W N 4.857 126.206 121.300 0.082 0.000 2.529 443 W HA 0.630 5.293 4.660 0.005 0.000 0.321 443 W C -0.732 175.901 176.519 0.190 0.000 1.047 443 W CA -0.907 56.558 57.345 0.199 0.000 1.216 443 W CB 1.573 31.249 29.460 0.360 0.000 1.357 443 W HN 0.573 nan 8.180 nan 0.000 0.489 444 M N 3.445 123.264 119.600 0.366 0.000 2.197 444 M HA 0.424 4.905 4.480 0.002 0.000 0.301 444 M C 0.120 176.502 176.300 0.136 0.000 0.987 444 M CA -0.714 54.770 55.300 0.305 0.000 0.921 444 M CB 1.721 34.582 32.600 0.435 0.000 1.569 444 M HN 0.396 nan 8.290 nan 0.000 0.431 445 R N 2.515 123.102 120.500 0.144 0.000 2.643 445 R HA 0.243 4.585 4.340 0.002 0.000 0.270 445 R C -0.859 175.463 176.300 0.037 0.000 1.061 445 R CA 0.284 56.390 56.100 0.009 0.000 1.107 445 R CB 0.413 30.754 30.300 0.068 0.000 0.999 445 R HN 0.676 nan 8.270 nan 0.000 0.460 446 H N 0.184 119.157 119.070 -0.161 0.000 2.996 446 H HA 0.540 5.096 4.556 0.001 0.000 0.368 446 H C -2.811 172.460 175.328 -0.094 0.000 1.185 446 H CA -1.998 53.952 56.048 -0.163 0.000 1.160 446 H CB 1.189 30.712 29.762 -0.398 0.000 1.820 446 H HN 0.350 nan 8.280 nan 0.000 0.547 447 P HA 0.000 nan 4.420 nan 0.000 0.216 447 P CA 0.000 63.132 63.100 0.053 0.000 0.800 447 P CB 0.000 31.750 31.700 0.084 0.000 0.726