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_A 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 0.000 176.117 176.117 0.000 0.000 1.063 90 I CA 0.000 61.301 61.300 0.002 0.000 1.566 90 I CB 0.000 38.002 38.000 0.004 0.000 1.214 91 R N 2.332 122.832 120.500 -0.001 0.000 2.437 91 R HA 0.453 4.792 4.340 -0.001 0.000 0.310 91 R C -0.063 176.236 176.300 -0.003 0.000 0.955 91 R CA -0.124 55.974 56.100 -0.003 0.000 0.851 91 R CB 1.642 31.939 30.300 -0.004 0.000 1.161 91 R HN 0.284 nan 8.270 nan 0.000 0.446 92 T N -0.341 114.211 114.554 -0.005 0.000 2.795 92 T HA 0.056 4.405 4.350 -0.001 0.000 0.314 92 T C 1.536 176.235 174.700 -0.002 0.000 1.069 92 T CA 0.088 62.185 62.100 -0.004 0.000 1.071 92 T CB 1.161 70.026 68.868 -0.006 0.000 0.988 92 T HN 0.649 nan 8.240 nan 0.000 0.543 93 A N 0.910 123.730 122.820 -0.000 0.000 1.908 93 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 93 A C 2.337 179.923 177.584 0.004 0.000 1.181 93 A CA 2.136 54.174 52.037 0.003 0.000 0.627 93 A CB -1.287 17.715 19.000 0.003 0.000 0.818 93 A HN 1.080 nan 8.150 nan 0.000 0.445 94 E N -0.128 120.073 120.200 0.002 0.000 2.058 94 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 94 E C 2.078 178.679 176.600 0.002 0.000 0.997 94 E CA 1.391 57.793 56.400 0.003 0.000 0.801 94 E CB -0.325 29.375 29.700 0.000 0.000 0.746 94 E HN 0.532 nan 8.360 nan 0.000 0.450 95 A N 0.496 123.314 122.820 -0.004 0.000 1.902 95 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 95 A C 2.121 179.701 177.584 -0.007 0.000 1.181 95 A CA 1.185 53.216 52.037 -0.011 0.000 0.623 95 A CB -0.616 18.376 19.000 -0.015 0.000 0.818 95 A HN 0.353 nan 8.150 nan 0.000 0.443 96 L N -0.412 120.811 121.223 0.000 0.000 2.046 96 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 96 L C 2.901 179.780 176.870 0.015 0.000 1.077 96 L CA 1.865 56.708 54.840 0.006 0.000 0.747 96 L CB -0.789 41.274 42.059 0.007 0.000 0.896 96 L HN 0.390 nan 8.230 nan 0.000 0.432 97 A N -0.841 121.989 122.820 0.017 0.000 1.883 97 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 97 A C 2.414 180.023 177.584 0.041 0.000 1.186 97 A CA 1.880 53.934 52.037 0.027 0.000 0.624 97 A CB -1.086 17.928 19.000 0.023 0.000 0.822 97 A HN 0.440 nan 8.150 nan 0.000 0.444 98 A N -0.897 121.945 122.820 0.036 0.000 2.015 98 A HA 0.043 4.362 4.320 -0.001 0.000 0.219 98 A C 2.141 179.764 177.584 0.065 0.000 1.163 98 A CA 1.308 53.379 52.037 0.057 0.000 0.646 98 A CB -0.460 18.558 19.000 0.030 0.000 0.806 98 A HN 0.506 nan 8.150 nan 0.000 0.448 99 L N -0.717 120.522 121.223 0.025 0.000 2.109 99 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 99 L C 1.892 178.795 176.870 0.054 0.000 1.086 99 L CA 1.119 55.964 54.840 0.009 0.000 0.760 99 L CB -0.246 41.808 42.059 -0.010 0.000 0.910 99 L HN 0.356 nan 8.230 nan 0.000 0.437 100 N N 0.304 119.042 118.700 0.064 0.000 2.333 100 N HA 0.033 4.772 4.740 -0.001 0.000 0.178 100 N C 0.633 176.206 175.510 0.104 0.000 1.018 100 N CA 0.652 53.746 53.050 0.073 0.000 0.882 100 N CB -0.184 38.334 38.487 0.052 0.000 0.984 100 N HN 0.177 nan 8.380 nan 0.000 0.434 101 A N 1.446 124.338 122.820 0.120 0.000 2.520 101 A HA 0.090 4.410 4.320 -0.001 0.000 0.245 101 A C 0.527 178.221 177.584 0.184 0.000 1.072 101 A CA 0.128 52.241 52.037 0.127 0.000 0.761 101 A CB 0.274 19.341 19.000 0.112 0.000 1.004 101 A HN -0.082 nan 8.150 nan 0.000 0.499 102 K N 1.620 122.099 120.400 0.133 0.000 2.174 102 K HA 0.443 4.762 4.320 -0.001 0.000 0.275 102 K C -0.610 176.022 176.600 0.054 0.000 1.015 102 K CA -0.016 56.358 56.287 0.146 0.000 0.933 102 K CB 1.231 33.802 32.500 0.118 0.000 1.025 102 K HN 0.691 nan 8.250 nan 0.000 0.463 103 K N 0.704 121.120 120.400 0.026 0.000 2.565 103 K HA 0.170 4.489 4.320 -0.001 0.000 0.249 103 K C -0.728 175.917 176.600 0.074 0.000 0.958 103 K CA -0.330 55.884 56.287 -0.121 0.000 0.806 103 K CB 1.982 34.146 32.500 -0.560 0.000 1.194 103 K HN 0.561 nan 8.250 nan 0.000 0.434 104 S N 1.103 116.808 115.700 0.008 0.000 2.617 104 S HA 0.049 4.518 4.470 -0.001 0.000 0.269 104 S C 1.191 175.595 174.600 -0.325 0.000 1.292 104 S CA -0.221 57.924 58.200 -0.092 0.000 1.010 104 S CB 1.215 64.371 63.200 -0.073 0.000 0.944 104 S HN 0.773 nan 8.310 nan 0.000 0.536 105 E N 2.086 121.772 120.200 -0.858 0.000 2.070 105 E HA -0.262 4.087 4.350 -0.001 0.000 0.197 105 E C 1.949 178.491 176.600 -0.096 0.000 1.004 105 E CA 1.678 57.687 56.400 -0.652 0.000 0.805 105 E CB -0.274 28.991 29.700 -0.725 0.000 0.744 105 E HN 0.758 nan 8.360 nan 0.000 0.451 106 K N 0.803 121.130 120.400 -0.121 0.000 2.077 106 K HA -0.243 4.077 4.320 -0.001 0.000 0.213 106 K C 1.846 178.448 176.600 0.003 0.000 1.051 106 K CA 2.219 58.487 56.287 -0.031 0.000 0.929 106 K CB -0.322 32.151 32.500 -0.045 0.000 0.715 106 K HN 0.352 nan 8.250 nan 0.000 0.451 107 E N 0.623 120.808 120.200 -0.026 0.000 2.478 107 E HA -0.041 4.308 4.350 -0.001 0.000 0.194 107 E C 1.982 178.560 176.600 -0.037 0.000 1.045 107 E CA 0.574 56.957 56.400 -0.029 0.000 0.868 107 E CB -0.117 29.558 29.700 -0.041 0.000 0.885 107 E HN 0.635 nan 8.360 nan 0.000 0.505 108 I N -3.859 116.700 120.570 -0.019 0.000 3.526 108 I HA 0.226 4.395 4.170 -0.001 0.000 0.294 108 I C 0.965 176.968 176.117 -0.190 0.000 1.229 108 I CA -0.334 60.922 61.300 -0.074 0.000 1.408 108 I CB -0.246 37.725 38.000 -0.049 0.000 1.127 108 I HN -0.060 nan 8.210 nan 0.000 0.439 109 W N 2.568 123.842 121.300 -0.043 0.000 3.400 109 W HA 0.266 4.926 4.660 -0.001 0.000 0.347 109 W C 2.210 178.675 176.519 -0.090 0.000 1.218 109 W CA -0.007 57.298 57.345 -0.066 0.000 1.837 109 W CB -0.107 29.341 29.460 -0.019 0.000 1.067 109 W HN 0.040 nan 8.180 nan 0.000 0.701 110 S N 0.323 116.046 115.700 0.037 0.000 2.338 110 S HA -0.179 4.290 4.470 -0.001 0.000 0.218 110 S C 1.205 175.789 174.600 -0.027 0.000 1.032 110 S CA 1.578 59.783 58.200 0.008 0.000 0.999 110 S CB -0.397 62.795 63.200 -0.014 0.000 0.905 110 S HN 0.345 nan 8.310 nan 0.000 0.439 111 D N 1.194 121.537 120.400 -0.095 0.000 2.340 111 D HA 0.119 4.758 4.640 -0.001 0.000 0.220 111 D C -0.126 176.085 176.300 -0.149 0.000 1.039 111 D CA 0.160 54.098 54.000 -0.103 0.000 0.866 111 D CB 0.046 40.783 40.800 -0.106 0.000 0.913 111 D HN 0.179 nan 8.370 nan 0.000 0.523 112 V N 2.351 122.154 119.914 -0.185 0.000 2.488 112 V HA 0.134 4.253 4.120 -0.001 0.000 0.277 112 V C 0.597 176.696 176.094 0.008 0.000 1.046 112 V CA -0.635 61.544 62.300 -0.202 0.000 0.986 112 V CB 1.402 33.054 31.823 -0.284 0.000 0.989 112 V HN 0.030 nan 8.190 nan 0.000 0.475 113 V N 4.032 123.966 119.914 0.034 0.000 2.769 113 V HA 0.716 4.835 4.120 -0.001 0.000 0.312 113 V C -2.627 173.545 176.094 0.131 0.000 1.058 113 V CA -2.927 59.420 62.300 0.077 0.000 0.952 113 V CB 1.537 33.393 31.823 0.055 0.000 1.019 113 V HN 0.658 nan 8.190 nan 0.000 0.445 114 P HA 0.129 nan 4.420 nan 0.000 0.268 114 P C -0.863 176.529 177.300 0.153 0.000 1.208 114 P CA 0.106 63.288 63.100 0.136 0.000 0.777 114 P CB 0.104 31.850 31.700 0.077 0.000 0.875 115 F N 4.259 124.232 119.950 0.038 0.000 2.444 115 F HA 0.351 4.878 4.527 -0.001 0.000 0.360 115 F C -0.510 175.262 175.800 -0.048 0.000 1.106 115 F CA -0.476 57.519 58.000 -0.009 0.000 1.170 115 F CB 0.263 39.269 39.000 0.011 0.000 1.113 115 F HN 0.000 nan 8.300 nan 0.000 0.521 116 V N 8.515 128.009 119.914 -0.700 0.000 2.350 116 V HA 0.406 4.525 4.120 -0.001 0.000 0.285 116 V C -0.096 175.461 176.094 -0.894 0.000 1.014 116 V CA -0.878 61.008 62.300 -0.690 0.000 0.831 116 V CB 0.826 32.482 31.823 -0.279 0.000 1.000 116 V HN 0.860 nan 8.190 nan 0.000 0.433 117 R N 4.979 124.824 120.500 -1.090 0.000 2.504 117 R HA 0.063 4.402 4.340 -0.001 0.000 0.291 117 R C 1.417 177.573 176.300 -0.239 0.000 0.974 117 R CA 0.295 56.002 56.100 -0.656 0.000 1.077 117 R CB 0.311 30.337 30.300 -0.458 0.000 0.926 117 R HN 0.861 nan 8.270 nan 0.000 0.407 118 R N 2.187 122.711 120.500 0.039 0.000 2.237 118 R HA -0.065 4.274 4.340 -0.001 0.000 0.219 118 R C 0.078 176.355 176.300 -0.038 0.000 1.080 118 R CA 1.529 57.652 56.100 0.037 0.000 0.995 118 R CB 0.137 30.490 30.300 0.088 0.000 0.875 118 R HN 0.760 nan 8.270 nan 0.000 0.462 119 T N -2.926 111.555 114.554 -0.121 0.000 2.942 119 T HA 0.362 4.711 4.350 -0.001 0.000 0.289 119 T C -0.088 174.523 174.700 -0.148 0.000 1.044 119 T CA -0.715 61.320 62.100 -0.109 0.000 1.023 119 T CB 2.098 70.879 68.868 -0.146 0.000 1.123 119 T HN 0.051 nan 8.240 nan 0.000 0.512 120 T N -0.994 113.555 114.554 -0.010 0.000 2.940 120 T HA 0.352 4.701 4.350 -0.001 0.000 0.288 120 T C 0.373 175.182 174.700 0.182 0.000 1.033 120 T CA -0.634 61.474 62.100 0.013 0.000 1.033 120 T CB 1.219 70.098 68.868 0.018 0.000 1.079 120 T HN 0.498 nan 8.240 nan 0.000 0.496 121 D N 1.292 121.788 120.400 0.160 0.000 2.311 121 D HA -0.063 4.576 4.640 -0.001 0.000 0.212 121 D C 2.036 178.465 176.300 0.216 0.000 0.972 121 D CA 1.548 55.710 54.000 0.269 0.000 0.887 121 D CB -0.110 40.778 40.800 0.147 0.000 0.915 121 D HN 0.688 nan 8.370 nan 0.000 0.497 122 S N -0.398 115.391 115.700 0.149 0.000 2.603 122 S HA -0.026 4.443 4.470 -0.001 0.000 0.220 122 S C 1.149 175.807 174.600 0.097 0.000 0.967 122 S CA 0.075 58.332 58.200 0.095 0.000 0.920 122 S CB 0.226 63.459 63.200 0.055 0.000 0.773 122 S HN 0.073 nan 8.310 nan 0.000 0.529 123 D N 0.829 121.343 120.400 0.190 0.000 2.317 123 D HA 0.090 4.729 4.640 -0.001 0.000 0.211 123 D C 0.054 176.408 176.300 0.089 0.000 0.966 123 D CA 0.144 54.263 54.000 0.198 0.000 0.876 123 D CB -0.176 40.832 40.800 0.346 0.000 0.927 123 D HN 0.479 nan 8.370 nan 0.000 0.519 124 F N 2.636 122.419 119.950 -0.279 0.000 2.533 124 F HA 0.072 4.598 4.527 -0.001 0.000 0.378 124 F C 0.253 175.830 175.800 -0.372 0.000 1.070 124 F CA -0.574 56.990 58.000 -0.726 0.000 1.172 124 F CB 0.461 38.792 39.000 -1.115 0.000 1.085 124 F HN -0.328 nan 8.300 nan 0.000 0.552 125 D N 9.009 128.807 120.400 -1.003 0.000 2.460 125 D HA 0.317 4.956 4.640 -0.001 0.000 0.232 125 D C -2.136 173.567 176.300 -0.995 0.000 1.079 125 D CA -2.542 51.013 54.000 -0.742 0.000 0.864 125 D CB 1.746 42.291 40.800 -0.426 0.000 1.048 125 D HN 0.233 nan 8.370 nan 0.000 0.523 126 P HA -0.095 nan 4.420 nan 0.000 0.225 126 P C 1.126 178.259 177.300 -0.279 0.000 1.148 126 P CA 0.808 63.601 63.100 -0.511 0.000 0.779 126 P CB 0.257 31.863 31.700 -0.157 0.000 0.780 127 S N -1.695 113.838 115.700 -0.279 0.000 2.501 127 S HA 0.108 4.577 4.470 -0.001 0.000 0.220 127 S C 1.657 176.096 174.600 -0.269 0.000 0.997 127 S CA 0.172 58.267 58.200 -0.176 0.000 0.919 127 S CB -0.256 62.854 63.200 -0.150 0.000 0.778 127 S HN 0.029 nan 8.310 nan 0.000 0.523 128 R N -0.409 119.812 120.500 -0.465 0.000 2.566 128 R HA 0.499 4.838 4.340 -0.001 0.000 0.388 128 R C -0.619 175.170 176.300 -0.850 0.000 0.989 128 R CA 0.051 55.686 56.100 -0.774 0.000 1.164 128 R CB 0.738 30.756 30.300 -0.471 0.000 1.459 128 R HN 0.376 nan 8.270 nan 0.000 0.553 129 M N 0.014 119.259 119.600 -0.591 0.000 2.550 129 M HA 0.404 4.883 4.480 -0.001 0.000 0.292 129 M C -1.500 174.694 176.300 -0.177 0.000 1.221 129 M CA -0.935 54.139 55.300 -0.376 0.000 0.873 129 M CB 2.291 34.617 32.600 -0.456 0.000 1.727 129 M HN -0.195 nan 8.290 nan 0.000 0.459 130 Y N 0.843 121.204 120.300 0.103 0.000 2.387 130 Y HA 0.510 5.059 4.550 -0.001 0.000 0.336 130 Y C -0.158 175.613 175.900 -0.215 0.000 1.067 130 Y CA -1.105 56.921 58.100 -0.124 0.000 1.114 130 Y CB 1.303 39.531 38.460 -0.386 0.000 1.208 130 Y HN 0.435 nan 8.280 nan 0.000 0.458 131 K N 3.629 123.999 120.400 -0.051 0.000 2.265 131 K HA 0.537 4.856 4.320 -0.001 0.000 0.267 131 K C -1.979 174.512 176.600 -0.183 0.000 0.994 131 K CA -0.376 55.854 56.287 -0.096 0.000 0.860 131 K CB 0.422 32.782 32.500 -0.233 0.000 1.099 131 K HN 0.466 nan 8.250 nan 0.000 0.448 132 F N 5.292 125.387 119.950 0.241 0.000 2.469 132 F HA 0.498 5.024 4.527 -0.001 0.000 0.332 132 F C 0.223 176.204 175.800 0.301 0.000 1.103 132 F CA -1.065 57.084 58.000 0.250 0.000 0.979 132 F CB 1.262 40.401 39.000 0.230 0.000 1.137 132 F HN 0.410 nan 8.300 nan 0.000 0.463 133 I N 0.656 121.566 120.570 0.567 0.000 2.828 133 I HA 0.798 4.967 4.170 -0.001 0.000 0.302 133 I C -1.115 175.314 176.117 0.520 0.000 1.101 133 I CA -0.238 61.397 61.300 0.558 0.000 1.031 133 I CB 2.608 40.837 38.000 0.381 0.000 1.231 133 I HN 0.561 nan 8.210 nan 0.000 0.427 134 T N 4.647 119.453 114.554 0.420 0.000 2.893 134 T HA 0.598 4.947 4.350 -0.001 0.000 0.293 134 T C -2.330 172.541 174.700 0.285 0.000 1.027 134 T CA -0.217 62.021 62.100 0.230 0.000 0.988 134 T CB 1.217 70.033 68.868 -0.088 0.000 1.043 134 T HN 0.647 nan 8.240 nan 0.000 0.461 135 W N 5.615 126.907 121.300 -0.013 0.000 3.216 135 W HA 0.432 5.091 4.660 -0.001 0.000 0.335 135 W C -1.432 174.999 176.519 -0.145 0.000 1.077 135 W CA -1.218 56.089 57.345 -0.064 0.000 1.252 135 W CB 0.977 30.365 29.460 -0.120 0.000 1.312 135 W HN 0.588 nan 8.180 nan 0.000 0.446 136 N N 3.858 122.517 118.700 -0.069 0.000 2.401 136 N HA 0.147 4.887 4.740 -0.001 0.000 0.255 136 N C 0.714 175.861 175.510 -0.605 0.000 1.110 136 N CA 0.276 53.042 53.050 -0.472 0.000 0.949 136 N CB 1.518 39.434 38.487 -0.951 0.000 1.110 136 N HN 0.411 nan 8.380 nan 0.000 0.490 137 V N 1.748 121.228 119.914 -0.724 0.000 3.608 137 V HA 0.333 4.453 4.120 -0.001 0.000 0.269 137 V C 1.050 176.874 176.094 -0.450 0.000 1.245 137 V CA 0.398 62.199 62.300 -0.832 0.000 1.138 137 V CB -1.124 30.160 31.823 -0.899 0.000 0.841 137 V HN 0.699 nan 8.190 nan 0.000 0.451 138 A N 0.158 122.762 122.820 -0.360 0.000 2.560 138 A HA 0.239 4.558 4.320 -0.001 0.000 0.299 138 A C 1.169 178.628 177.584 -0.207 0.000 1.484 138 A CA 1.219 53.118 52.037 -0.231 0.000 0.749 138 A CB -1.849 17.108 19.000 -0.072 0.000 1.072 138 A HN 2.691 nan 8.150 nan 0.000 0.426 139 G N -1.968 106.682 108.800 -0.249 0.000 3.017 139 G HA2 0.196 4.155 3.960 -0.001 0.000 0.680 139 G HA3 0.196 4.155 3.960 -0.001 0.000 0.680 139 G C 0.075 174.849 174.900 -0.210 0.000 1.179 139 G CA 0.144 45.129 45.100 -0.193 0.000 1.142 139 G HN 1.765 nan 8.290 nan 0.000 0.489 140 L N 2.555 123.649 121.223 -0.215 0.000 2.017 140 L HA 0.103 4.442 4.340 -0.001 0.000 0.208 140 L C 2.761 179.538 176.870 -0.154 0.000 1.073 140 L CA 2.655 57.367 54.840 -0.213 0.000 0.745 140 L CB -0.480 41.462 42.059 -0.195 0.000 0.894 140 L HN 0.659 nan 8.230 nan 0.000 0.432 141 R N -0.712 119.718 120.500 -0.117 0.000 2.073 141 R HA -0.090 4.249 4.340 -0.001 0.000 0.234 141 R C 2.241 178.495 176.300 -0.077 0.000 1.134 141 R CA 1.226 57.277 56.100 -0.082 0.000 0.952 141 R CB -1.086 29.177 30.300 -0.062 0.000 0.850 141 R HN 0.574 nan 8.270 nan 0.000 0.433 142 G N 1.502 110.251 108.800 -0.084 0.000 2.476 142 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.218 142 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.218 142 G C 1.374 176.228 174.900 -0.077 0.000 1.164 142 G CA 0.805 45.861 45.100 -0.073 0.000 0.768 142 G HN 0.220 nan 8.290 nan 0.000 0.560 143 L N 0.162 121.316 121.223 -0.115 0.000 1.989 143 L HA 0.050 4.390 4.340 -0.001 0.000 0.211 143 L C 2.701 179.524 176.870 -0.078 0.000 1.071 143 L CA 1.484 56.252 54.840 -0.119 0.000 0.749 143 L CB -0.267 41.658 42.059 -0.222 0.000 0.890 143 L HN 0.208 nan 8.230 nan 0.000 0.431 144 L N -0.896 120.279 121.223 -0.081 0.000 2.376 144 L HA -0.144 4.195 4.340 -0.001 0.000 0.219 144 L C 2.444 179.297 176.870 -0.029 0.000 1.133 144 L CA 0.839 55.650 54.840 -0.048 0.000 0.816 144 L CB -0.396 41.633 42.059 -0.049 0.000 0.933 144 L HN 0.267 nan 8.230 nan 0.000 0.449 145 K N -0.335 120.045 120.400 -0.034 0.000 2.167 145 K HA -0.072 4.247 4.320 -0.001 0.000 0.203 145 K C 1.956 178.547 176.600 -0.016 0.000 1.052 145 K CA 0.587 56.861 56.287 -0.022 0.000 0.956 145 K CB 0.210 32.694 32.500 -0.025 0.000 0.735 145 K HN 0.025 nan 8.250 nan 0.000 0.451 146 K N 0.571 120.960 120.400 -0.018 0.000 2.366 146 K HA -0.013 4.306 4.320 -0.001 0.000 0.198 146 K C 0.144 176.744 176.600 0.000 0.000 1.044 146 K CA 0.514 56.795 56.287 -0.009 0.000 0.973 146 K CB 0.082 32.576 32.500 -0.010 0.000 0.767 146 K HN 0.055 nan 8.250 nan 0.000 0.475 147 N N -0.935 117.766 118.700 0.001 0.000 3.193 147 N HA 0.098 4.838 4.740 -0.001 0.000 0.234 147 N C -0.209 175.309 175.510 0.013 0.000 1.267 147 N CA 0.200 53.258 53.050 0.013 0.000 0.875 147 N CB 0.761 39.263 38.487 0.026 0.000 1.592 147 N HN -0.118 nan 8.380 nan 0.000 0.648 148 A N 1.626 124.454 122.820 0.013 0.000 2.076 148 A HA -0.066 4.253 4.320 -0.001 0.000 0.220 148 A C 1.391 178.990 177.584 0.023 0.000 1.160 148 A CA 1.844 53.889 52.037 0.014 0.000 0.653 148 A CB -0.065 18.945 19.000 0.017 0.000 0.801 148 A HN 0.531 nan 8.150 nan 0.000 0.455 149 S N -0.910 114.809 115.700 0.032 0.000 2.540 149 S HA 0.406 4.875 4.470 -0.001 0.000 0.218 149 S C 1.873 176.508 174.600 0.059 0.000 0.977 149 S CA 0.347 58.573 58.200 0.043 0.000 0.918 149 S CB 0.162 63.388 63.200 0.043 0.000 0.806 149 S HN 0.755 nan 8.310 nan 0.000 0.496 150 A N 2.340 125.196 122.820 0.059 0.000 1.915 150 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 150 A C 1.927 179.590 177.584 0.131 0.000 1.198 150 A CA 1.476 53.572 52.037 0.098 0.000 0.647 150 A CB -0.599 18.446 19.000 0.076 0.000 0.825 150 A HN 0.430 nan 8.150 nan 0.000 0.456 151 L N -1.089 120.175 121.223 0.068 0.000 2.131 151 L HA -0.005 4.334 4.340 -0.001 0.000 0.206 151 L C 2.612 179.502 176.870 0.032 0.000 1.087 151 L CA 1.478 56.339 54.840 0.034 0.000 0.767 151 L CB -1.299 40.709 42.059 -0.084 0.000 0.917 151 L HN 0.438 nan 8.230 nan 0.000 0.441 152 R N -0.308 120.216 120.500 0.040 0.000 2.080 152 R HA -0.160 4.179 4.340 -0.001 0.000 0.236 152 R C 2.231 178.564 176.300 0.056 0.000 1.137 152 R CA 1.625 57.752 56.100 0.045 0.000 0.943 152 R CB -0.359 29.973 30.300 0.053 0.000 0.846 152 R HN 0.330 nan 8.270 nan 0.000 0.431 153 A N 0.373 123.240 122.820 0.078 0.000 1.930 153 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 153 A C 1.948 179.578 177.584 0.076 0.000 1.175 153 A CA 0.970 53.050 52.037 0.072 0.000 0.627 153 A CB -0.534 18.515 19.000 0.081 0.000 0.815 153 A HN 0.351 nan 8.150 nan 0.000 0.443 154 F N 0.124 120.059 119.950 -0.025 0.000 2.113 154 F HA -0.141 4.385 4.527 -0.001 0.000 0.297 154 F C 2.280 178.038 175.800 -0.070 0.000 1.103 154 F CA 1.733 59.703 58.000 -0.050 0.000 1.248 154 F CB -0.139 38.837 39.000 -0.040 0.000 0.999 154 F HN 0.072 nan 8.300 nan 0.000 0.475 155 M N 0.040 119.616 119.600 -0.040 0.000 2.117 155 M HA -0.189 4.291 4.480 -0.001 0.000 0.262 155 M C 2.171 178.423 176.300 -0.081 0.000 1.065 155 M CA 1.655 56.864 55.300 -0.152 0.000 1.114 155 M CB -1.431 31.028 32.600 -0.235 0.000 1.361 155 M HN 0.209 nan 8.290 nan 0.000 0.408 156 E N 0.675 120.856 120.200 -0.031 0.000 2.058 156 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 156 E C 1.934 178.502 176.600 -0.053 0.000 0.997 156 E CA 2.028 58.427 56.400 -0.003 0.000 0.801 156 E CB -0.193 29.516 29.700 0.015 0.000 0.746 156 E HN 0.413 nan 8.360 nan 0.000 0.450 157 A N -0.413 122.338 122.820 -0.115 0.000 2.015 157 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 157 A C 1.975 179.437 177.584 -0.202 0.000 1.163 157 A CA 1.787 53.739 52.037 -0.143 0.000 0.646 157 A CB -0.274 18.631 19.000 -0.159 0.000 0.806 157 A HN 0.256 nan 8.150 nan 0.000 0.448 158 E N -1.104 118.918 120.200 -0.297 0.000 2.421 158 E HA 0.156 4.506 4.350 -0.001 0.000 0.209 158 E C -0.086 176.398 176.600 -0.193 0.000 0.871 158 E CA 0.056 56.256 56.400 -0.333 0.000 1.064 158 E CB 0.103 29.410 29.700 -0.655 0.000 1.075 158 E HN 0.402 nan 8.360 nan 0.000 0.513 159 K N 1.269 121.623 120.400 -0.078 0.000 3.311 159 K HA -0.167 4.153 4.320 -0.001 0.000 0.270 159 K C -2.451 174.219 176.600 0.117 0.000 0.927 159 K CA 0.635 56.974 56.287 0.087 0.000 0.706 159 K CB -1.364 31.175 32.500 0.065 0.000 1.418 159 K HN 0.290 nan 8.250 nan 0.000 0.459 160 P HA 0.032 nan 4.420 nan 0.000 0.274 160 P C 0.047 177.524 177.300 0.295 0.000 1.231 160 P CA -0.120 63.069 63.100 0.148 0.000 0.790 160 P CB 0.727 32.526 31.700 0.164 0.000 0.951 161 D N 0.008 120.541 120.400 0.222 0.000 2.194 161 D HA -0.008 4.631 4.640 -0.001 0.000 0.204 161 D C 0.592 177.097 176.300 0.343 0.000 0.964 161 D CA 1.303 55.443 54.000 0.233 0.000 0.846 161 D CB 0.373 41.249 40.800 0.127 0.000 0.962 161 D HN 0.218 nan 8.370 nan 0.000 0.490 162 V N 0.310 120.482 119.914 0.431 0.000 2.851 162 V HA 0.521 4.640 4.120 -0.001 0.000 0.307 162 V C -1.999 174.372 176.094 0.463 0.000 1.129 162 V CA -1.031 61.550 62.300 0.468 0.000 0.932 162 V CB 2.461 34.539 31.823 0.426 0.000 1.024 162 V HN -0.083 nan 8.190 nan 0.000 0.426 163 L N 7.142 128.620 121.223 0.425 0.000 2.325 163 L HA 0.830 5.169 4.340 -0.001 0.000 0.281 163 L C -0.629 176.468 176.870 0.378 0.000 1.004 163 L CA 0.102 55.172 54.840 0.384 0.000 0.823 163 L CB 1.188 43.412 42.059 0.275 0.000 1.236 163 L HN 0.891 nan 8.230 nan 0.000 0.415 164 C N 6.178 125.667 119.300 0.316 0.000 2.264 164 C HA 0.620 5.079 4.460 -0.001 0.000 0.324 164 C C 0.045 175.137 174.990 0.169 0.000 1.267 164 C CA -0.879 58.274 59.018 0.225 0.000 1.618 164 C CB -0.095 27.752 27.740 0.178 0.000 2.278 164 C HN 0.712 nan 8.230 nan 0.000 0.499 165 L N 5.075 126.366 121.223 0.113 0.000 2.334 165 L HA 0.647 4.986 4.340 -0.001 0.000 0.273 165 L C -0.182 176.633 176.870 -0.093 0.000 1.013 165 L CA -0.299 54.540 54.840 -0.002 0.000 0.816 165 L CB 1.493 43.537 42.059 -0.026 0.000 1.278 165 L HN 0.654 nan 8.230 nan 0.000 0.431 166 Q N 1.308 120.976 119.800 -0.220 0.000 2.484 166 Q HA 0.362 4.701 4.340 -0.001 0.000 0.285 166 Q C -0.833 174.834 176.000 -0.555 0.000 1.097 166 Q CA -0.816 54.786 55.803 -0.335 0.000 0.802 166 Q CB 1.975 30.562 28.738 -0.252 0.000 1.444 166 Q HN 0.634 nan 8.270 nan 0.000 0.429 167 E N 0.565 120.313 120.200 -0.753 0.000 2.252 167 E HA -0.215 4.134 4.350 -0.001 0.000 0.218 167 E C 0.322 176.671 176.600 -0.418 0.000 1.253 167 E CA 0.874 56.866 56.400 -0.680 0.000 0.705 167 E CB -1.525 27.737 29.700 -0.729 0.000 1.172 167 E HN 0.920 nan 8.360 nan 0.000 0.369 168 T N -2.227 112.134 114.554 -0.322 0.000 2.904 168 T HA -0.116 4.233 4.350 -0.001 0.000 0.267 168 T C 1.042 175.626 174.700 -0.193 0.000 1.059 168 T CA 0.938 62.895 62.100 -0.239 0.000 1.137 168 T CB -0.079 68.680 68.868 -0.182 0.000 0.879 168 T HN 0.413 nan 8.240 nan 0.000 0.467 169 K N 0.731 121.019 120.400 -0.186 0.000 3.130 169 K HA -0.127 4.192 4.320 -0.001 0.000 0.282 169 K C -0.271 176.284 176.600 -0.076 0.000 1.145 169 K CA 0.227 56.442 56.287 -0.120 0.000 0.831 169 K CB -2.160 30.271 32.500 -0.114 0.000 1.226 169 K HN 0.516 nan 8.250 nan 0.000 0.478 170 L N 1.209 122.385 121.223 -0.078 0.000 2.452 170 L HA 0.116 4.455 4.340 -0.001 0.000 0.267 170 L C 0.851 177.705 176.870 -0.027 0.000 1.188 170 L CA -0.291 54.520 54.840 -0.048 0.000 0.821 170 L CB 0.242 42.275 42.059 -0.043 0.000 1.102 170 L HN 0.082 nan 8.230 nan 0.000 0.470 171 N N 0.680 119.371 118.700 -0.016 0.000 2.473 171 N HA 0.102 4.841 4.740 -0.001 0.000 0.291 171 N C 0.629 176.141 175.510 0.003 0.000 1.083 171 N CA -0.367 52.679 53.050 -0.007 0.000 0.951 171 N CB 2.390 40.871 38.487 -0.011 0.000 1.164 171 N HN 0.386 nan 8.380 nan 0.000 0.480 172 V N 1.421 121.341 119.914 0.009 0.000 2.667 172 V HA -0.144 3.975 4.120 -0.001 0.000 0.252 172 V C 1.530 177.637 176.094 0.022 0.000 1.065 172 V CA 1.700 64.012 62.300 0.021 0.000 1.083 172 V CB -0.295 31.546 31.823 0.031 0.000 0.692 172 V HN 0.718 nan 8.190 nan 0.000 0.468 173 D N -0.721 119.687 120.400 0.014 0.000 2.347 173 D HA -0.123 4.517 4.640 -0.001 0.000 0.213 173 D C 0.878 177.186 176.300 0.013 0.000 0.985 173 D CA 0.293 54.301 54.000 0.012 0.000 0.879 173 D CB -0.133 40.670 40.800 0.006 0.000 0.919 173 D HN 0.586 nan 8.370 nan 0.000 0.526 174 E N 0.571 120.779 120.200 0.013 0.000 2.364 174 E HA 0.335 4.684 4.350 -0.001 0.000 0.270 174 E C 1.067 177.682 176.600 0.025 0.000 1.398 174 E CA -0.388 56.021 56.400 0.015 0.000 1.721 174 E CB 0.844 30.550 29.700 0.009 0.000 1.525 174 E HN 0.266 nan 8.360 nan 0.000 0.446 175 A N 1.528 124.364 122.820 0.026 0.000 1.865 175 A HA -0.262 4.058 4.320 -0.001 0.000 0.217 175 A C 1.780 179.387 177.584 0.039 0.000 1.191 175 A CA 1.638 53.694 52.037 0.033 0.000 0.623 175 A CB -0.142 18.873 19.000 0.025 0.000 0.826 175 A HN 0.336 nan 8.150 nan 0.000 0.444 176 D N -0.031 120.387 120.400 0.030 0.000 2.092 176 D HA -0.124 4.515 4.640 -0.001 0.000 0.193 176 D C 2.301 178.628 176.300 0.044 0.000 0.994 176 D CA 1.606 55.626 54.000 0.032 0.000 0.828 176 D CB -0.374 40.440 40.800 0.023 0.000 0.963 176 D HN 0.449 nan 8.370 nan 0.000 0.450 177 A N 1.727 124.569 122.820 0.037 0.000 1.908 177 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 177 A C 1.985 179.602 177.584 0.055 0.000 1.181 177 A CA 1.553 53.612 52.037 0.038 0.000 0.627 177 A CB -0.465 18.548 19.000 0.022 0.000 0.818 177 A HN 0.146 nan 8.150 nan 0.000 0.445 178 N N 0.468 119.205 118.700 0.062 0.000 2.106 178 N HA -0.084 4.655 4.740 -0.001 0.000 0.188 178 N C 1.808 177.434 175.510 0.193 0.000 1.029 178 N CA 1.660 54.764 53.050 0.090 0.000 0.848 178 N CB -0.701 37.834 38.487 0.080 0.000 1.007 178 N HN 0.459 nan 8.380 nan 0.000 0.423 179 A N 0.209 123.135 122.820 0.176 0.000 2.121 179 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 179 A C 1.973 179.709 177.584 0.252 0.000 1.154 179 A CA 1.825 53.981 52.037 0.199 0.000 0.679 179 A CB -0.648 18.374 19.000 0.037 0.000 0.795 179 A HN 0.499 nan 8.150 nan 0.000 0.458 180 T N -3.447 111.221 114.554 0.191 0.000 3.069 180 T HA 0.420 4.769 4.350 -0.001 0.000 0.252 180 T C 0.152 174.948 174.700 0.160 0.000 1.053 180 T CA -0.231 61.969 62.100 0.166 0.000 0.964 180 T CB -0.269 68.656 68.868 0.095 0.000 1.005 180 T HN 0.149 nan 8.240 nan 0.000 0.532 181 L N 2.052 123.367 121.223 0.154 0.000 2.264 181 L HA 0.708 5.048 4.340 -0.001 0.000 0.289 181 L C 0.928 177.788 176.870 -0.017 0.000 1.044 181 L CA 0.873 55.745 54.840 0.053 0.000 0.807 181 L CB 0.490 42.551 42.059 0.004 0.000 1.192 181 L HN 0.427 nan 8.230 nan 0.000 0.425 182 G N 3.592 112.393 108.800 0.001 0.000 2.221 182 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.265 182 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.265 182 G C 0.026 174.983 174.900 0.095 0.000 1.041 182 G CA 0.304 45.395 45.100 -0.015 0.000 0.807 182 G HN 0.968 nan 8.290 nan 0.000 0.502 183 V N -0.499 119.560 119.914 0.242 0.000 2.686 183 V HA 0.707 4.827 4.120 -0.001 0.000 0.295 183 V C 0.310 176.583 176.094 0.299 0.000 1.055 183 V CA 0.099 62.659 62.300 0.433 0.000 1.050 183 V CB 1.697 33.740 31.823 0.367 0.000 0.984 183 V HN 0.720 nan 8.190 nan 0.000 0.482 184 V N 5.761 125.890 119.914 0.358 0.000 2.733 184 V HA 0.399 4.519 4.120 -0.001 0.000 0.306 184 V C -0.691 175.601 176.094 0.330 0.000 1.084 184 V CA -1.006 61.453 62.300 0.264 0.000 0.905 184 V CB 1.985 33.894 31.823 0.144 0.000 1.010 184 V HN 0.950 nan 8.190 nan 0.000 0.424 185 D N 3.006 123.554 120.400 0.248 0.000 2.443 185 D HA 0.350 4.989 4.640 -0.001 0.000 0.239 185 D C 1.259 177.712 176.300 0.254 0.000 1.136 185 D CA 1.652 55.778 54.000 0.210 0.000 0.879 185 D CB 1.334 42.217 40.800 0.138 0.000 1.195 185 D HN 1.121 nan 8.370 nan 0.000 0.443 186 G N 1.196 110.080 108.800 0.140 0.000 2.179 186 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.260 186 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.260 186 G C -0.283 174.497 174.900 -0.201 0.000 0.977 186 G CA 0.123 45.205 45.100 -0.029 0.000 0.641 186 G HN 0.477 nan 8.290 nan 0.000 0.533 187 Y N 0.527 120.926 120.300 0.164 0.000 2.477 187 Y HA 0.667 5.216 4.550 -0.001 0.000 0.347 187 Y C 0.387 176.419 175.900 0.220 0.000 0.981 187 Y CA -0.596 57.646 58.100 0.236 0.000 1.033 187 Y CB 2.347 41.023 38.460 0.361 0.000 1.245 187 Y HN 0.117 nan 8.280 nan 0.000 0.455 188 S N 3.470 119.363 115.700 0.323 0.000 2.565 188 S HA 0.722 5.192 4.470 -0.001 0.000 0.290 188 S C -1.183 173.543 174.600 0.210 0.000 1.150 188 S CA -0.682 57.605 58.200 0.146 0.000 1.058 188 S CB 0.597 63.828 63.200 0.051 0.000 1.032 188 S HN 0.468 nan 8.310 nan 0.000 0.510 189 F N -0.390 119.539 119.950 -0.036 0.000 2.576 189 F HA 0.878 5.404 4.527 -0.001 0.000 0.313 189 F C -1.139 174.575 175.800 -0.142 0.000 1.078 189 F CA -1.226 56.630 58.000 -0.241 0.000 0.921 189 F CB 0.673 39.191 39.000 -0.804 0.000 1.232 189 F HN 0.231 nan 8.300 nan 0.000 0.459 190 V N 2.019 121.989 119.914 0.094 0.000 2.513 190 V HA 0.384 4.504 4.120 -0.001 0.000 0.299 190 V C -0.911 175.266 176.094 0.138 0.000 1.035 190 V CA -0.549 61.793 62.300 0.070 0.000 0.889 190 V CB 1.650 33.500 31.823 0.046 0.000 0.988 190 V HN 0.773 nan 8.190 nan 0.000 0.440 191 D N 1.672 122.157 120.400 0.142 0.000 2.198 191 D HA 0.415 5.054 4.640 -0.001 0.000 0.247 191 D C -0.921 175.472 176.300 0.155 0.000 1.010 191 D CA -0.189 53.891 54.000 0.133 0.000 0.880 191 D CB 1.635 42.517 40.800 0.137 0.000 1.209 191 D HN 0.679 nan 8.370 nan 0.000 0.451 192 H N 2.009 121.086 119.070 0.012 0.000 2.488 192 H HA 0.334 4.889 4.556 -0.001 0.000 0.237 192 H C -2.759 172.574 175.328 0.008 0.000 1.395 192 H CA -2.060 53.992 56.048 0.006 0.000 1.491 192 H CB 0.636 30.394 29.762 -0.006 0.000 1.567 192 H HN 0.064 nan 8.280 nan 0.000 0.508 193 P HA 0.084 nan 4.420 nan 0.000 0.278 193 P C 0.102 177.317 177.300 -0.142 0.000 1.238 193 P CA -0.460 62.582 63.100 -0.096 0.000 0.794 193 P CB 1.153 32.841 31.700 -0.021 0.000 0.955 194 C N 2.601 121.847 119.300 -0.091 0.000 2.648 194 C HA 0.378 4.837 4.460 -0.001 0.000 0.415 194 C C 1.875 176.907 174.990 0.069 0.000 1.366 194 C CA 0.452 59.476 59.018 0.011 0.000 1.756 194 C CB -1.535 26.288 27.740 0.138 0.000 2.549 194 C HN 0.703 nan 8.230 nan 0.000 0.597 195 A N 4.946 127.832 122.820 0.110 0.000 1.956 195 A HA 0.099 4.418 4.320 -0.001 0.000 0.212 195 A C 1.516 179.184 177.584 0.140 0.000 1.188 195 A CA 0.819 52.920 52.037 0.107 0.000 0.675 195 A CB -0.541 18.523 19.000 0.106 0.000 0.845 195 A HN 1.188 nan 8.150 nan 0.000 0.455 196 F N -0.201 119.753 119.950 0.007 0.000 2.748 196 F HA 0.362 4.888 4.527 -0.002 0.000 0.299 196 F C 0.356 176.127 175.800 -0.047 0.000 1.154 196 F CA 0.591 58.582 58.000 -0.016 0.000 1.446 196 F CB -0.060 38.931 39.000 -0.016 0.000 1.112 196 F HN 0.012 nan 8.300 nan 0.000 0.584 197 K N 1.159 121.318 120.400 -0.401 0.000 2.561 197 K HA 0.312 4.632 4.320 -0.001 0.000 0.254 197 K C -0.917 175.588 176.600 -0.159 0.000 0.942 197 K CA -0.682 55.297 56.287 -0.514 0.000 0.818 197 K CB 1.752 33.676 32.500 -0.961 0.000 1.306 197 K HN 0.091 nan 8.250 nan 0.000 0.435 198 R N 0.684 121.100 120.500 -0.140 0.000 2.490 198 R HA 0.256 4.596 4.340 -0.001 0.000 0.280 198 R C 0.458 176.750 176.300 -0.014 0.000 1.077 198 R CA 0.472 56.538 56.100 -0.056 0.000 1.065 198 R CB 0.711 30.973 30.300 -0.063 0.000 1.003 198 R HN 0.899 nan 8.270 nan 0.000 0.470 199 G N 1.729 110.535 108.800 0.010 0.000 2.314 199 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.292 199 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.292 199 G C -0.886 174.073 174.900 0.097 0.000 1.059 199 G CA 0.433 45.545 45.100 0.019 0.000 0.982 199 G HN 0.612 nan 8.290 nan 0.000 0.505 200 Y N -0.647 119.611 120.300 -0.071 0.000 2.552 200 Y HA 0.554 5.103 4.550 -0.001 0.000 0.337 200 Y C 0.616 176.504 175.900 -0.020 0.000 1.094 200 Y CA 0.576 58.649 58.100 -0.045 0.000 1.028 200 Y CB 1.473 39.905 38.460 -0.046 0.000 1.321 200 Y HN 1.211 nan 8.280 nan 0.000 0.456 201 S N 2.447 117.792 115.700 -0.593 0.000 3.949 201 S HA 0.015 4.484 4.470 -0.001 0.000 0.626 201 S C 0.183 174.628 174.600 -0.259 0.000 2.168 201 S CA 2.436 60.418 58.200 -0.364 0.000 4.124 201 S CB -1.841 61.267 63.200 -0.154 0.000 0.220 201 S HN 2.799 nan 8.310 nan 0.000 0.750 202 G N -0.445 108.266 108.800 -0.148 0.000 2.722 202 G HA2 0.296 4.255 3.960 -0.001 0.000 0.686 202 G HA3 0.296 4.255 3.960 -0.001 0.000 0.686 202 G C -0.303 174.497 174.900 -0.168 0.000 1.282 202 G CA 0.518 45.517 45.100 -0.168 0.000 0.817 202 G HN 1.638 nan 8.290 nan 0.000 0.605 203 T N 0.786 115.276 114.554 -0.107 0.000 2.982 203 T HA 0.741 5.090 4.350 -0.001 0.000 0.321 203 T C -0.431 174.272 174.700 0.005 0.000 1.229 203 T CA -0.391 61.686 62.100 -0.039 0.000 1.044 203 T CB 1.469 70.361 68.868 0.040 0.000 1.184 203 T HN 1.077 nan 8.240 nan 0.000 0.477 204 R N 2.125 122.625 120.500 -0.001 0.000 2.626 204 R HA 0.673 5.012 4.340 -0.001 0.000 0.274 204 R C -1.699 174.625 176.300 0.040 0.000 1.031 204 R CA -0.494 55.603 56.100 -0.004 0.000 0.898 204 R CB 1.948 32.185 30.300 -0.105 0.000 1.222 204 R HN 0.650 nan 8.270 nan 0.000 0.455 205 T N 3.264 117.847 114.554 0.048 0.000 2.848 205 T HA 0.391 4.740 4.350 -0.001 0.000 0.285 205 T C -1.362 173.409 174.700 0.118 0.000 0.995 205 T CA -0.389 61.791 62.100 0.135 0.000 0.970 205 T CB 0.756 69.712 68.868 0.146 0.000 0.976 205 T HN 0.332 nan 8.240 nan 0.000 0.441 206 Y N 2.223 122.662 120.300 0.232 0.000 2.323 206 Y HA 0.628 5.177 4.550 -0.001 0.000 0.331 206 Y C 0.336 176.444 175.900 0.345 0.000 1.092 206 Y CA -0.904 57.379 58.100 0.305 0.000 1.150 206 Y CB 1.271 39.850 38.460 0.198 0.000 1.200 206 Y HN 0.437 nan 8.280 nan 0.000 0.472 207 M N 3.211 123.120 119.600 0.516 0.000 2.326 207 M HA 0.318 4.797 4.480 -0.001 0.000 0.306 207 M C -0.720 175.790 176.300 0.350 0.000 1.054 207 M CA -0.774 54.763 55.300 0.394 0.000 0.922 207 M CB 1.969 34.707 32.600 0.229 0.000 1.632 207 M HN 0.436 nan 8.290 nan 0.000 0.436 208 K N 2.023 122.528 120.400 0.174 0.000 2.416 208 K HA 0.132 4.452 4.320 -0.001 0.000 0.283 208 K C 0.225 176.735 176.600 -0.149 0.000 1.037 208 K CA 0.340 56.439 56.287 -0.313 0.000 0.995 208 K CB 0.498 32.843 32.500 -0.258 0.000 0.938 208 K HN 0.713 nan 8.250 nan 0.000 0.475 209 N N 1.484 120.071 118.700 -0.188 0.000 2.043 209 N HA -0.260 4.479 4.740 -0.001 0.000 0.193 209 N C 1.416 176.885 175.510 -0.068 0.000 1.037 209 N CA 1.812 54.814 53.050 -0.080 0.000 0.851 209 N CB -0.053 38.397 38.487 -0.063 0.000 1.027 209 N HN 0.713 nan 8.380 nan 0.000 0.422 210 S N 0.615 116.264 115.700 -0.085 0.000 2.398 210 S HA -0.176 4.293 4.470 -0.001 0.000 0.220 210 S C 2.058 176.631 174.600 -0.045 0.000 1.038 210 S CA 1.836 60.003 58.200 -0.055 0.000 1.080 210 S CB -1.143 62.028 63.200 -0.048 0.000 1.039 210 S HN 0.219 nan 8.310 nan 0.000 0.419 211 T N 1.614 116.150 114.554 -0.029 0.000 2.737 211 T HA -0.015 4.334 4.350 -0.001 0.000 0.265 211 T C 2.034 176.713 174.700 -0.036 0.000 1.038 211 T CA 1.845 63.945 62.100 0.001 0.000 1.144 211 T CB -0.761 68.147 68.868 0.066 0.000 0.866 211 T HN 0.610 nan 8.240 nan 0.000 0.434 212 T N 1.390 115.928 114.554 -0.026 0.000 2.980 212 T HA 0.085 4.434 4.350 -0.001 0.000 0.239 212 T C 2.301 176.992 174.700 -0.015 0.000 1.011 212 T CA 0.450 62.541 62.100 -0.015 0.000 1.171 212 T CB -0.483 68.422 68.868 0.061 0.000 0.873 212 T HN 0.099 nan 8.240 nan 0.000 0.431 213 V N 2.486 122.401 119.914 0.000 0.000 2.287 213 V HA -0.183 3.937 4.120 -0.001 0.000 0.248 213 V C 2.323 178.396 176.094 -0.035 0.000 1.053 213 V CA 1.656 63.961 62.300 0.008 0.000 1.027 213 V CB -0.576 31.257 31.823 0.017 0.000 0.646 213 V HN 0.498 nan 8.190 nan 0.000 0.447 214 K N 0.016 120.369 120.400 -0.078 0.000 2.225 214 K HA 0.199 4.518 4.320 -0.001 0.000 0.204 214 K C 2.361 178.757 176.600 -0.341 0.000 1.047 214 K CA 1.004 57.209 56.287 -0.136 0.000 0.970 214 K CB -0.668 31.792 32.500 -0.068 0.000 0.939 214 K HN 0.387 nan 8.250 nan 0.000 0.472 215 G N 2.097 110.760 108.800 -0.227 0.000 2.422 215 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.218 215 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.218 215 G C 1.381 176.088 174.900 -0.320 0.000 1.146 215 G CA 0.613 45.571 45.100 -0.238 0.000 0.769 215 G HN 0.081 nan 8.290 nan 0.000 0.547 216 L N -0.157 120.919 121.223 -0.244 0.000 2.667 216 L HA 0.246 4.585 4.340 -0.001 0.000 0.232 216 L C 0.297 177.160 176.870 -0.012 0.000 1.138 216 L CA -0.355 54.411 54.840 -0.124 0.000 0.921 216 L CB -0.171 41.832 42.059 -0.093 0.000 1.180 216 L HN 0.303 nan 8.230 nan 0.000 0.487 217 H N -0.552 118.551 119.070 0.055 0.000 2.626 217 H HA -0.153 4.402 4.556 -0.001 0.000 0.317 217 H C 0.682 176.062 175.328 0.088 0.000 1.140 217 H CA 0.532 56.620 56.048 0.067 0.000 1.134 217 H CB -1.325 28.480 29.762 0.072 0.000 1.486 217 H HN 0.439 nan 8.280 nan 0.000 0.417 218 A N 1.924 124.829 122.820 0.141 0.000 2.450 218 A HA 0.455 4.775 4.320 -0.001 0.000 0.255 218 A C 1.005 178.676 177.584 0.144 0.000 1.096 218 A CA -0.254 51.873 52.037 0.149 0.000 0.778 218 A CB 0.487 19.555 19.000 0.112 0.000 1.031 218 A HN 0.525 nan 8.150 nan 0.000 0.494 219 R N 1.231 121.836 120.500 0.175 0.000 2.750 219 R HA 0.731 5.070 4.340 -0.001 0.000 0.281 219 R C -1.299 175.123 176.300 0.205 0.000 0.972 219 R CA -0.590 55.587 56.100 0.128 0.000 0.912 219 R CB 1.012 31.343 30.300 0.052 0.000 1.187 219 R HN 0.505 nan 8.270 nan 0.000 0.464 220 C N 0.985 120.367 119.300 0.138 0.000 2.562 220 C HA 0.787 5.246 4.460 -0.001 0.000 0.332 220 C C 0.310 175.372 174.990 0.120 0.000 1.201 220 C CA -0.411 58.711 59.018 0.172 0.000 1.803 220 C CB 1.791 29.587 27.740 0.093 0.000 2.328 220 C HN 0.962 nan 8.230 nan 0.000 0.500 221 T N -0.311 114.347 114.554 0.172 0.000 2.916 221 T HA 0.709 5.058 4.350 -0.001 0.000 0.292 221 T C -0.905 173.749 174.700 -0.078 0.000 1.064 221 T CA -0.841 61.282 62.100 0.039 0.000 1.011 221 T CB 1.201 70.112 68.868 0.072 0.000 1.152 221 T HN 0.727 nan 8.240 nan 0.000 0.510 222 R N 0.142 120.512 120.500 -0.217 0.000 2.732 222 R HA 0.730 5.069 4.340 -0.001 0.000 0.278 222 R C 0.803 176.832 176.300 -0.452 0.000 0.976 222 R CA -0.234 55.580 56.100 -0.477 0.000 0.963 222 R CB 1.440 31.290 30.300 -0.750 0.000 1.150 222 R HN 1.301 nan 8.270 nan 0.000 0.478 223 G N 1.087 109.552 108.800 -0.559 0.000 2.598 223 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.244 223 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.244 223 G C -0.356 174.012 174.900 -0.886 0.000 1.302 223 G CA -0.362 44.380 45.100 -0.596 0.000 0.903 223 G HN 0.510 nan 8.290 nan 0.000 0.575 224 F N 2.315 121.930 119.950 -0.559 0.000 2.954 224 F HA 0.619 5.145 4.527 -0.001 0.000 0.300 224 F C 1.267 176.734 175.800 -0.556 0.000 1.206 224 F CA 0.432 57.845 58.000 -0.978 0.000 1.345 224 F CB 0.181 38.817 39.000 -0.607 0.000 1.206 224 F HN 0.765 nan 8.300 nan 0.000 0.537 225 A N 0.713 123.376 122.820 -0.262 0.000 2.324 225 A HA 0.783 5.102 4.320 -0.001 0.000 0.330 225 A C -0.366 177.312 177.584 0.156 0.000 1.165 225 A CA -0.601 51.431 52.037 -0.008 0.000 0.813 225 A CB 0.925 19.887 19.000 -0.063 0.000 1.197 225 A HN 0.342 nan 8.150 nan 0.000 0.484 226 L N 1.930 123.205 121.223 0.087 0.000 2.439 226 L HA 0.367 4.706 4.340 -0.001 0.000 0.259 226 L C -1.821 174.880 176.870 -0.281 0.000 1.129 226 L CA -1.878 52.908 54.840 -0.090 0.000 0.803 226 L CB 0.662 42.678 42.059 -0.072 0.000 1.161 226 L HN 0.488 nan 8.230 nan 0.000 0.462 227 P HA 0.098 nan 4.420 nan 0.000 0.272 227 P C 0.288 177.450 177.300 -0.230 0.000 1.254 227 P CA -0.251 62.561 63.100 -0.480 0.000 0.795 227 P CB 0.530 31.818 31.700 -0.686 0.000 1.022 228 S N -0.764 114.839 115.700 -0.162 0.000 2.398 228 S HA -0.147 4.323 4.470 -0.001 0.000 0.220 228 S C 0.730 175.295 174.600 -0.059 0.000 1.038 228 S CA 1.506 59.652 58.200 -0.090 0.000 1.080 228 S CB -0.605 62.553 63.200 -0.069 0.000 1.039 228 S HN 0.566 nan 8.310 nan 0.000 0.419 242 V N 4.356 124.265 119.914 -0.009 0.000 3.074 242 V HA 0.748 4.867 4.120 -0.001 0.000 0.314 242 V C -1.105 174.972 176.094 -0.029 0.000 1.117 242 V CA -0.180 62.113 62.300 -0.012 0.000 1.014 242 V CB 2.595 34.411 31.823 -0.011 0.000 1.057 242 V HN 0.913 nan 8.190 nan 0.000 0.438 243 E N 1.556 121.731 120.200 -0.042 0.000 2.291 243 E HA 0.590 4.939 4.350 -0.001 0.000 0.276 243 E C -0.554 176.003 176.600 -0.072 0.000 0.896 243 E CA 0.195 56.561 56.400 -0.056 0.000 0.774 243 E CB 1.761 31.417 29.700 -0.073 0.000 1.227 243 E HN 1.604 nan 8.360 nan 0.000 0.413 244 G N 1.657 110.421 108.800 -0.061 0.000 2.731 244 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.686 244 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.686 244 G C 0.494 175.352 174.900 -0.070 0.000 1.395 244 G CA -0.213 44.848 45.100 -0.065 0.000 0.870 244 G HN 0.720 nan 8.290 nan 0.000 0.591 245 A N 0.939 123.734 122.820 -0.042 0.000 2.016 245 A HA 0.611 4.930 4.320 -0.001 0.000 0.217 245 A C 2.647 180.213 177.584 -0.030 0.000 1.162 245 A CA 2.254 54.286 52.037 -0.009 0.000 0.662 245 A CB -0.754 18.262 19.000 0.025 0.000 0.812 245 A HN 3.085 nan 8.150 nan 0.000 0.450 246 G N 0.519 109.269 108.800 -0.083 0.000 2.698 246 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.233 246 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.233 246 G C -0.436 174.480 174.900 0.027 0.000 1.352 246 G CA -0.093 44.922 45.100 -0.140 0.000 0.879 246 G HN 1.055 nan 8.290 nan 0.000 0.567 247 D N 0.434 120.860 120.400 0.042 0.000 2.455 247 D HA 0.114 4.754 4.640 -0.001 0.000 0.241 247 D C 1.476 177.883 176.300 0.179 0.000 1.138 247 D CA 0.549 54.627 54.000 0.129 0.000 0.877 247 D CB 0.817 41.679 40.800 0.102 0.000 1.187 247 D HN 0.924 nan 8.370 nan 0.000 0.451 248 E N 1.633 121.899 120.200 0.109 0.000 2.265 248 E HA -0.228 4.122 4.350 -0.001 0.000 0.196 248 E C 0.625 177.285 176.600 0.100 0.000 0.996 248 E CA 0.980 57.440 56.400 0.101 0.000 0.832 248 E CB -0.185 29.561 29.700 0.077 0.000 0.756 248 E HN 0.644 nan 8.360 nan 0.000 0.491 249 E N 0.296 120.518 120.200 0.037 0.000 2.479 249 E HA 0.099 4.448 4.350 -0.001 0.000 0.193 249 E C 0.712 177.319 176.600 0.011 0.000 1.049 249 E CA 0.219 56.671 56.400 0.086 0.000 0.870 249 E CB 0.538 30.218 29.700 -0.033 0.000 0.944 249 E HN 0.482 nan 8.360 nan 0.000 0.492 250 G N 2.591 111.271 108.800 -0.201 0.000 2.221 250 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.265 250 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.265 250 G C 0.742 175.478 174.900 -0.274 0.000 1.041 250 G CA 0.457 45.099 45.100 -0.763 0.000 0.807 250 G HN 0.293 nan 8.290 nan 0.000 0.502 251 R N -1.374 119.144 120.500 0.030 0.000 2.265 251 R HA 0.323 4.663 4.340 -0.001 0.000 0.194 251 R C 0.329 176.730 176.300 0.169 0.000 0.931 251 R CA 0.565 56.742 56.100 0.129 0.000 1.032 251 R CB 0.956 31.346 30.300 0.151 0.000 0.980 251 R HN 0.352 nan 8.270 nan 0.000 0.497 252 V N 2.281 122.279 119.914 0.141 0.000 2.482 252 V HA 0.347 4.467 4.120 -0.001 0.000 0.295 252 V C -0.985 175.088 176.094 -0.034 0.000 1.026 252 V CA -0.642 61.639 62.300 -0.030 0.000 0.856 252 V CB 2.231 33.763 31.823 -0.486 0.000 1.001 252 V HN 0.098 nan 8.190 nan 0.000 0.424 253 L N 4.547 125.786 121.223 0.026 0.000 2.376 253 L HA 0.712 5.052 4.340 -0.001 0.000 0.275 253 L C -0.373 176.494 176.870 -0.005 0.000 0.987 253 L CA 0.133 54.971 54.840 -0.004 0.000 0.828 253 L CB 2.160 44.264 42.059 0.076 0.000 1.249 253 L HN 0.657 nan 8.230 nan 0.000 0.409 254 T N 1.647 116.181 114.554 -0.033 0.000 2.823 254 T HA 0.490 4.839 4.350 -0.001 0.000 0.279 254 T C -0.472 174.139 174.700 -0.148 0.000 0.998 254 T CA -0.384 61.632 62.100 -0.141 0.000 0.994 254 T CB 1.674 70.394 68.868 -0.248 0.000 0.960 254 T HN 0.479 nan 8.240 nan 0.000 0.448 255 T N 3.369 117.781 114.554 -0.236 0.000 2.786 255 T HA 0.538 4.888 4.350 -0.001 0.000 0.283 255 T C -0.773 173.800 174.700 -0.211 0.000 0.992 255 T CA -0.475 61.578 62.100 -0.079 0.000 0.954 255 T CB 0.128 69.003 68.868 0.011 0.000 0.934 255 T HN 0.314 nan 8.240 nan 0.000 0.440 256 F N 3.207 123.131 119.950 -0.043 0.000 2.410 256 F HA 0.593 5.119 4.527 -0.001 0.000 0.349 256 F C 0.088 175.967 175.800 0.132 0.000 1.117 256 F CA -1.225 56.758 58.000 -0.029 0.000 1.104 256 F CB 0.767 39.626 39.000 -0.234 0.000 1.122 256 F HN 0.236 nan 8.300 nan 0.000 0.483 257 L N 2.828 124.267 121.223 0.360 0.000 2.381 257 L HA 0.677 5.017 4.340 -0.001 0.000 0.274 257 L C -0.321 176.708 176.870 0.266 0.000 0.988 257 L CA -0.502 54.483 54.840 0.241 0.000 0.824 257 L CB 2.110 44.230 42.059 0.100 0.000 1.263 257 L HN 0.584 nan 8.230 nan 0.000 0.410 258 S N 2.070 117.909 115.700 0.231 0.000 2.543 258 S HA 0.513 4.982 4.470 -0.001 0.000 0.271 258 S C -2.355 172.386 174.600 0.235 0.000 1.148 258 S CA -0.911 57.408 58.200 0.198 0.000 0.914 258 S CB 2.127 65.447 63.200 0.200 0.000 1.096 258 S HN 0.316 nan 8.310 nan 0.000 0.471 259 P HA 0.130 nan 4.420 nan 0.000 0.223 259 P C -0.431 177.040 177.300 0.286 0.000 1.151 259 P CA 0.902 64.116 63.100 0.189 0.000 0.787 259 P CB 0.112 31.878 31.700 0.111 0.000 0.788 260 D N -0.941 119.570 120.400 0.184 0.000 2.616 260 D HA 0.246 4.886 4.640 -0.001 0.000 0.238 260 D C -2.900 173.405 176.300 0.008 0.000 1.354 260 D CA -2.480 51.556 54.000 0.060 0.000 0.970 260 D CB 1.372 42.198 40.800 0.043 0.000 1.369 260 D HN -0.177 nan 8.370 nan 0.000 0.585 261 P HA 0.279 nan 4.420 nan 0.000 0.271 261 P C -0.116 177.167 177.300 -0.028 0.000 1.216 261 P CA 0.001 63.087 63.100 -0.023 0.000 0.776 261 P CB 0.544 32.208 31.700 -0.061 0.000 0.881 268 S N 0.571 116.253 115.700 -0.031 0.000 2.422 268 S HA 0.453 4.922 4.470 -0.001 0.000 0.283 268 S C -0.328 174.214 174.600 -0.097 0.000 1.163 268 S CA -0.532 57.499 58.200 -0.283 0.000 1.054 268 S CB -0.622 62.435 63.200 -0.239 0.000 0.967 268 S HN 0.571 nan 8.310 nan 0.000 0.499 269 R N 4.129 124.603 120.500 -0.043 0.000 2.393 269 R HA 0.570 4.909 4.340 -0.001 0.000 0.310 269 R C -0.760 175.609 176.300 0.115 0.000 0.968 269 R CA -0.737 55.359 56.100 -0.007 0.000 0.867 269 R CB 1.110 31.168 30.300 -0.402 0.000 1.124 269 R HN 0.525 nan 8.270 nan 0.000 0.450 270 I N 1.970 122.692 120.570 0.253 0.000 2.498 270 I HA 0.365 4.534 4.170 -0.001 0.000 0.290 270 I C -0.166 176.138 176.117 0.312 0.000 1.032 270 I CA -0.947 60.498 61.300 0.242 0.000 1.073 270 I CB 1.781 39.848 38.000 0.111 0.000 1.251 270 I HN 0.663 nan 8.210 nan 0.000 0.426 271 A N 6.826 129.798 122.820 0.254 0.000 2.256 271 A HA 0.627 4.946 4.320 -0.001 0.000 0.317 271 A C -0.773 176.753 177.584 -0.097 0.000 1.318 271 A CA -0.470 51.503 52.037 -0.107 0.000 0.894 271 A CB 0.626 19.487 19.000 -0.232 0.000 1.165 271 A HN 0.584 nan 8.150 nan 0.000 0.525 272 L N 4.750 125.865 121.223 -0.180 0.000 2.262 272 L HA 0.560 4.899 4.340 -0.001 0.000 0.288 272 L C -0.702 176.121 176.870 -0.078 0.000 1.035 272 L CA -0.117 54.663 54.840 -0.101 0.000 0.820 272 L CB 1.190 43.144 42.059 -0.174 0.000 1.204 272 L HN 0.368 nan 8.230 nan 0.000 0.424 273 V N 4.473 124.406 119.914 0.031 0.000 2.348 273 V HA 0.374 4.493 4.120 -0.001 0.000 0.270 273 V C 0.234 176.436 176.094 0.180 0.000 1.037 273 V CA -0.706 61.640 62.300 0.076 0.000 0.872 273 V CB 0.712 32.589 31.823 0.090 0.000 1.002 273 V HN 0.822 nan 8.190 nan 0.000 0.464 274 N N 3.616 122.390 118.700 0.124 0.000 2.422 274 N HA 0.264 5.003 4.740 -0.001 0.000 0.264 274 N C -0.528 175.083 175.510 0.169 0.000 1.063 274 N CA 0.243 53.372 53.050 0.131 0.000 0.959 274 N CB 1.189 39.739 38.487 0.105 0.000 1.087 274 N HN 0.711 nan 8.380 nan 0.000 0.483 275 T N 3.972 118.644 114.554 0.197 0.000 2.879 275 T HA 0.193 4.542 4.350 -0.001 0.000 0.290 275 T C -1.548 173.279 174.700 0.212 0.000 0.993 275 T CA -0.354 61.911 62.100 0.274 0.000 0.975 275 T CB 0.360 69.561 68.868 0.555 0.000 0.981 275 T HN 0.370 nan 8.240 nan 0.000 0.439 276 Y N 5.129 125.445 120.300 0.028 0.000 2.721 276 Y HA 0.555 5.104 4.550 -0.001 0.000 0.328 276 Y C -0.427 175.387 175.900 -0.143 0.000 1.003 276 Y CA -1.204 56.839 58.100 -0.095 0.000 1.275 276 Y CB 0.034 38.399 38.460 -0.158 0.000 1.097 276 Y HN 0.369 nan 8.280 nan 0.000 0.514 277 V N 5.447 125.130 119.914 -0.386 0.000 2.740 277 V HA 0.237 4.356 4.120 -0.001 0.000 0.303 277 V C 0.741 176.255 176.094 -0.966 0.000 1.054 277 V CA -0.040 61.871 62.300 -0.649 0.000 1.106 277 V CB 0.366 32.017 31.823 -0.288 0.000 0.957 277 V HN 0.915 nan 8.190 nan 0.000 0.486 278 A N 4.394 126.567 122.820 -1.077 0.000 2.522 278 A HA 0.103 4.422 4.320 -0.001 0.000 0.256 278 A C 0.499 177.825 177.584 -0.430 0.000 1.086 278 A CA 0.094 51.737 52.037 -0.657 0.000 0.763 278 A CB -0.723 18.055 19.000 -0.370 0.000 1.024 278 A HN 0.963 nan 8.150 nan 0.000 0.502 279 N N 1.829 120.309 118.700 -0.367 0.000 2.454 279 N HA 0.074 4.814 4.740 -0.001 0.000 0.254 279 N C 1.054 176.491 175.510 -0.122 0.000 1.228 279 N CA 0.284 53.195 53.050 -0.232 0.000 0.900 279 N CB 0.513 38.890 38.487 -0.184 0.000 1.089 279 N HN 0.520 nan 8.380 nan 0.000 0.449 280 S N 1.447 117.090 115.700 -0.096 0.000 2.603 280 S HA 0.141 4.610 4.470 -0.001 0.000 0.229 280 S C 0.668 175.254 174.600 -0.024 0.000 0.972 280 S CA 0.457 58.635 58.200 -0.036 0.000 0.935 280 S CB -0.955 62.228 63.200 -0.028 0.000 0.769 280 S HN 0.978 nan 8.310 nan 0.000 0.536 281 G N 0.932 109.708 108.800 -0.040 0.000 2.814 281 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.677 281 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.677 281 G C 0.369 175.257 174.900 -0.021 0.000 1.429 281 G CA -0.017 45.070 45.100 -0.021 0.000 0.868 281 G HN 0.181 nan 8.290 nan 0.000 0.553 282 M N 0.905 120.497 119.600 -0.012 0.000 2.082 282 M HA 0.018 4.498 4.480 -0.001 0.000 0.258 282 M C 2.368 178.668 176.300 0.001 0.000 1.069 282 M CA 3.451 58.747 55.300 -0.006 0.000 1.102 282 M CB -0.481 32.120 32.600 0.001 0.000 1.336 282 M HN 1.228 nan 8.290 nan 0.000 0.404 283 G N -1.375 107.426 108.800 0.002 0.000 3.314 283 G HA2 0.268 4.227 3.960 -0.001 0.000 0.238 283 G HA3 0.268 4.227 3.960 -0.001 0.000 0.238 283 G C 0.385 175.289 174.900 0.006 0.000 1.184 283 G CA -0.247 44.857 45.100 0.006 0.000 0.806 283 G HN 0.575 nan 8.290 nan 0.000 0.536 284 L N 0.139 121.364 121.223 0.004 0.000 3.839 284 L HA -0.265 4.074 4.340 -0.001 0.000 0.416 284 L C 1.959 178.834 176.870 0.009 0.000 1.195 284 L CA 0.527 55.369 54.840 0.004 0.000 0.946 284 L CB -2.533 39.530 42.059 0.006 0.000 1.891 284 L HN 0.312 nan 8.230 nan 0.000 0.963 285 T N -1.508 113.051 114.554 0.008 0.000 2.821 285 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 285 T C 1.600 176.315 174.700 0.025 0.000 1.046 285 T CA 1.578 63.685 62.100 0.013 0.000 1.139 285 T CB -0.125 68.746 68.868 0.007 0.000 0.871 285 T HN 0.496 nan 8.240 nan 0.000 0.454 286 R N 0.826 121.345 120.500 0.031 0.000 2.466 286 R HA 0.346 4.685 4.340 -0.001 0.000 0.279 286 R C 1.724 178.079 176.300 0.091 0.000 0.976 286 R CA -0.295 55.845 56.100 0.067 0.000 1.081 286 R CB -0.082 30.247 30.300 0.049 0.000 1.215 286 R HN 0.208 nan 8.270 nan 0.000 0.546 287 L N 2.211 123.463 121.223 0.049 0.000 2.079 287 L HA -0.069 4.270 4.340 -0.001 0.000 0.210 287 L C -0.918 175.975 176.870 0.040 0.000 1.081 287 L CA 2.214 57.074 54.840 0.033 0.000 0.752 287 L CB -0.933 41.135 42.059 0.014 0.000 0.896 287 L HN 0.054 nan 8.230 nan 0.000 0.433 288 P HA -0.176 nan 4.420 nan 0.000 0.221 288 P C 1.335 178.665 177.300 0.050 0.000 1.150 288 P CA 1.094 64.218 63.100 0.041 0.000 0.800 288 P CB -0.200 31.529 31.700 0.047 0.000 0.787 289 Y N 1.542 121.842 120.300 0.001 0.000 2.163 289 Y HA -0.187 4.362 4.550 -0.002 0.000 0.288 289 Y C 2.664 178.587 175.900 0.039 0.000 1.136 289 Y CA 1.591 59.697 58.100 0.009 0.000 1.147 289 Y CB -0.495 37.963 38.460 -0.003 0.000 0.987 289 Y HN -0.292 nan 8.280 nan 0.000 0.509 290 R N 0.116 120.615 120.500 -0.000 0.000 2.083 290 R HA -0.125 4.214 4.340 -0.001 0.000 0.237 290 R C 1.758 178.034 176.300 -0.040 0.000 1.137 290 R CA 2.391 58.477 56.100 -0.023 0.000 0.951 290 R CB -1.151 29.154 30.300 0.007 0.000 0.851 290 R HN 0.297 nan 8.270 nan 0.000 0.434 291 V N 0.239 120.126 119.914 -0.045 0.000 2.878 291 V HA -0.021 4.098 4.120 -0.001 0.000 0.250 291 V C 1.836 177.884 176.094 -0.076 0.000 1.075 291 V CA 1.711 63.990 62.300 -0.035 0.000 1.096 291 V CB -0.183 31.630 31.823 -0.017 0.000 0.724 291 V HN 0.420 nan 8.190 nan 0.000 0.467 292 Q N -1.506 118.222 119.800 -0.119 0.000 2.378 292 Q HA 0.131 4.471 4.340 -0.001 0.000 0.229 292 Q C 1.989 177.873 176.000 -0.194 0.000 0.882 292 Q CA 0.712 56.440 55.803 -0.124 0.000 0.936 292 Q CB 0.798 29.489 28.738 -0.077 0.000 1.092 292 Q HN 0.522 nan 8.270 nan 0.000 0.535 293 S N -0.362 115.136 115.700 -0.337 0.000 2.748 293 S HA 0.099 4.568 4.470 -0.001 0.000 0.241 293 S C 1.193 175.523 174.600 -0.450 0.000 1.064 293 S CA -0.263 57.677 58.200 -0.434 0.000 0.892 293 S CB -0.030 62.789 63.200 -0.634 0.000 0.810 293 S HN 0.252 nan 8.310 nan 0.000 0.555 294 F N 3.164 122.717 119.950 -0.662 0.000 2.053 294 F HA -0.057 4.470 4.527 -0.001 0.000 0.292 294 F C 1.867 177.548 175.800 -0.198 0.000 1.125 294 F CA 1.660 59.446 58.000 -0.358 0.000 1.193 294 F CB -0.405 38.456 39.000 -0.232 0.000 0.996 294 F HN 0.044 nan 8.300 nan 0.000 0.470 295 D N 0.655 121.067 120.400 0.020 0.000 2.133 295 D HA -0.157 4.482 4.640 -0.001 0.000 0.195 295 D C -0.495 175.690 176.300 -0.192 0.000 0.997 295 D CA 1.826 55.818 54.000 -0.013 0.000 0.840 295 D CB -1.863 38.986 40.800 0.081 0.000 0.947 295 D HN 0.268 nan 8.370 nan 0.000 0.452 296 P HA -0.062 nan 4.420 nan 0.000 0.219 296 P C 1.415 178.509 177.300 -0.343 0.000 1.150 296 P CA 1.238 64.198 63.100 -0.233 0.000 0.814 296 P CB 0.038 31.619 31.700 -0.197 0.000 0.787 297 S N -1.439 113.961 115.700 -0.499 0.000 2.387 297 S HA -0.123 4.346 4.470 -0.001 0.000 0.226 297 S C 1.883 176.005 174.600 -0.796 0.000 1.026 297 S CA 1.023 58.764 58.200 -0.765 0.000 0.972 297 S CB -0.751 61.793 63.200 -1.093 0.000 0.814 297 S HN -0.088 nan 8.310 nan 0.000 0.477 298 M N 1.539 120.744 119.600 -0.658 0.000 2.132 298 M HA 0.102 4.581 4.480 -0.001 0.000 0.263 298 M C 2.043 178.114 176.300 -0.383 0.000 1.065 298 M CA 1.421 56.467 55.300 -0.422 0.000 1.122 298 M CB -0.397 31.906 32.600 -0.495 0.000 1.365 298 M HN 0.191 nan 8.290 nan 0.000 0.411 299 R N -0.367 119.929 120.500 -0.341 0.000 2.083 299 R HA -0.180 4.159 4.340 -0.001 0.000 0.237 299 R C 2.283 178.462 176.300 -0.201 0.000 1.137 299 R CA 1.748 57.689 56.100 -0.266 0.000 0.951 299 R CB -0.470 29.714 30.300 -0.193 0.000 0.851 299 R HN 0.454 nan 8.270 nan 0.000 0.434 300 E N -0.136 119.952 120.200 -0.187 0.000 2.077 300 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 300 E C 1.740 178.323 176.600 -0.029 0.000 0.989 300 E CA 1.344 57.682 56.400 -0.103 0.000 0.800 300 E CB -0.260 29.351 29.700 -0.149 0.000 0.746 300 E HN 0.326 nan 8.360 nan 0.000 0.452 301 Y N 1.294 121.474 120.300 -0.200 0.000 2.163 301 Y HA -0.132 4.418 4.550 -0.001 0.000 0.288 301 Y C 2.335 178.111 175.900 -0.207 0.000 1.136 301 Y CA 1.412 59.442 58.100 -0.117 0.000 1.147 301 Y CB -0.627 37.879 38.460 0.077 0.000 0.987 301 Y HN -0.024 nan 8.280 nan 0.000 0.509 302 L N -0.502 120.420 121.223 -0.500 0.000 2.081 302 L HA -0.303 4.036 4.340 -0.001 0.000 0.212 302 L C 2.504 179.099 176.870 -0.458 0.000 1.080 302 L CA 1.923 56.265 54.840 -0.830 0.000 0.754 302 L CB -0.777 40.674 42.059 -1.013 0.000 0.893 302 L HN 0.328 nan 8.230 nan 0.000 0.433 303 H N 0.200 119.110 119.070 -0.266 0.000 2.326 303 H HA -0.181 4.374 4.556 -0.001 0.000 0.301 303 H C 2.397 177.701 175.328 -0.039 0.000 1.081 303 H CA 1.892 57.890 56.048 -0.083 0.000 1.334 303 H CB 0.031 29.758 29.762 -0.058 0.000 1.385 303 H HN 0.059 nan 8.280 nan 0.000 0.504 304 R N -0.152 120.254 120.500 -0.156 0.000 2.105 304 R HA -0.080 4.259 4.340 -0.001 0.000 0.239 304 R C 2.303 178.552 176.300 -0.085 0.000 1.135 304 R CA 1.516 57.539 56.100 -0.128 0.000 0.967 304 R CB -0.270 30.029 30.300 -0.002 0.000 0.861 304 R HN 0.388 nan 8.270 nan 0.000 0.442 305 L N 0.079 121.178 121.223 -0.207 0.000 2.056 305 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 305 L C 2.081 179.074 176.870 0.205 0.000 1.078 305 L CA 1.443 56.239 54.840 -0.073 0.000 0.749 305 L CB -0.447 41.378 42.059 -0.390 0.000 0.901 305 L HN 0.268 nan 8.230 nan 0.000 0.433 306 D N -0.739 119.754 120.400 0.155 0.000 2.178 306 D HA -0.199 4.440 4.640 -0.001 0.000 0.202 306 D C 2.199 178.558 176.300 0.098 0.000 0.974 306 D CA 1.548 55.708 54.000 0.267 0.000 0.841 306 D CB 0.169 41.191 40.800 0.371 0.000 0.953 306 D HN 0.173 nan 8.370 nan 0.000 0.478 307 T N -1.954 112.579 114.554 -0.035 0.000 2.951 307 T HA -0.147 4.203 4.350 -0.001 0.000 0.268 307 T C 1.838 176.569 174.700 0.052 0.000 1.073 307 T CA 1.223 63.291 62.100 -0.055 0.000 1.134 307 T CB -0.688 68.080 68.868 -0.166 0.000 0.884 307 T HN 0.404 nan 8.240 nan 0.000 0.479 308 W N 1.871 123.155 121.300 -0.027 0.000 2.358 308 W HA 0.080 4.739 4.660 -0.001 0.000 0.303 308 W C 2.359 178.912 176.519 0.057 0.000 1.208 308 W CA 1.515 58.877 57.345 0.028 0.000 1.274 308 W CB -0.577 28.934 29.460 0.085 0.000 1.138 308 W HN 0.304 nan 8.180 nan 0.000 0.515 309 A N -0.890 121.926 122.820 -0.007 0.000 2.067 309 A HA 0.027 4.347 4.320 -0.001 0.000 0.217 309 A C 1.821 179.276 177.584 -0.215 0.000 1.156 309 A CA 1.927 53.806 52.037 -0.263 0.000 0.683 309 A CB -0.722 18.373 19.000 0.157 0.000 0.808 309 A HN 0.346 nan 8.150 nan 0.000 0.455 310 T N -0.918 113.547 114.554 -0.148 0.000 3.571 310 T HA 0.070 4.419 4.350 -0.001 0.000 0.217 310 T C 1.830 176.419 174.700 -0.185 0.000 0.925 310 T CA 0.741 62.745 62.100 -0.160 0.000 1.376 310 T CB -0.180 68.656 68.868 -0.054 0.000 1.375 310 T HN 0.618 nan 8.240 nan 0.000 0.404 311 E N 1.965 122.096 120.200 -0.114 0.000 2.209 311 E HA -0.130 4.219 4.350 -0.001 0.000 0.196 311 E C 1.645 178.178 176.600 -0.112 0.000 0.993 311 E CA 1.732 58.075 56.400 -0.094 0.000 0.819 311 E CB -0.502 29.165 29.700 -0.054 0.000 0.745 311 E HN 0.456 nan 8.360 nan 0.000 0.477 312 N N 0.295 118.908 118.700 -0.145 0.000 2.028 312 N HA -0.150 4.589 4.740 -0.001 0.000 0.194 312 N C 1.763 177.166 175.510 -0.178 0.000 1.050 312 N CA 1.578 54.532 53.050 -0.160 0.000 0.848 312 N CB -0.204 38.143 38.487 -0.233 0.000 1.038 312 N HN 0.365 nan 8.380 nan 0.000 0.423 313 A N 1.548 124.219 122.820 -0.248 0.000 1.843 313 A HA 0.362 4.681 4.320 -0.001 0.000 0.213 313 A C 1.330 178.779 177.584 -0.226 0.000 1.239 313 A CA 0.673 52.574 52.037 -0.227 0.000 0.606 313 A CB -1.074 17.784 19.000 -0.237 0.000 0.903 313 A HN 0.361 nan 8.150 nan 0.000 0.455 326 S N 2.235 118.144 115.700 0.349 0.000 2.543 326 S HA 0.561 5.030 4.470 -0.001 0.000 0.271 326 S C -3.175 171.587 174.600 0.270 0.000 1.148 326 S CA -1.086 57.331 58.200 0.361 0.000 0.914 326 S CB 2.051 65.439 63.200 0.314 0.000 1.096 326 S HN 0.055 nan 8.310 nan 0.000 0.471 327 P HA 0.313 nan 4.420 nan 0.000 0.220 327 P C -1.129 175.868 177.300 -0.504 0.000 1.778 327 P CA -0.022 62.758 63.100 -0.533 0.000 0.912 327 P CB -0.885 30.460 31.700 -0.591 0.000 1.861 328 H N -0.647 118.398 119.070 -0.042 0.000 2.759 328 H HA 0.730 5.285 4.556 -0.001 0.000 0.354 328 H C 0.667 175.995 175.328 -0.001 0.000 1.074 328 H CA -0.273 55.761 56.048 -0.023 0.000 1.226 328 H CB 2.199 31.938 29.762 -0.038 0.000 1.648 328 H HN 0.296 nan 8.280 nan 0.000 0.529 329 G N 1.023 109.908 108.800 0.143 0.000 2.368 329 G HA2 0.259 4.219 3.960 -0.001 0.000 0.269 329 G HA3 0.259 4.219 3.960 -0.001 0.000 0.269 329 G C -1.876 173.126 174.900 0.171 0.000 1.291 329 G CA -0.549 44.604 45.100 0.089 0.000 0.903 329 G HN 0.538 nan 8.290 nan 0.000 0.483 330 F N -0.581 119.436 119.950 0.112 0.000 2.561 330 F HA 0.913 5.439 4.527 -0.001 0.000 0.321 330 F C -0.638 175.230 175.800 0.112 0.000 1.065 330 F CA -2.008 56.038 58.000 0.077 0.000 0.934 330 F CB 1.568 40.577 39.000 0.015 0.000 1.215 330 F HN 0.428 nan 8.300 nan 0.000 0.471 331 I N 2.700 123.509 120.570 0.398 0.000 2.410 331 I HA 0.160 4.329 4.170 -0.001 0.000 0.286 331 I C -1.673 174.746 176.117 0.503 0.000 1.009 331 I CA -0.434 61.097 61.300 0.385 0.000 1.111 331 I CB 1.424 39.524 38.000 0.166 0.000 1.262 331 I HN 0.709 nan 8.210 nan 0.000 0.443 332 W N 8.312 129.842 121.300 0.384 0.000 2.311 332 W HA 0.721 5.381 4.660 -0.001 0.000 0.317 332 W C -0.697 175.919 176.519 0.161 0.000 1.065 332 W CA -1.224 56.260 57.345 0.233 0.000 1.364 332 W CB 0.884 30.494 29.460 0.249 0.000 1.233 332 W HN 0.465 nan 8.180 nan 0.000 0.409 333 A N 4.396 127.312 122.820 0.160 0.000 2.355 333 A HA 1.001 5.321 4.320 -0.001 0.000 0.324 333 A C 0.197 177.655 177.584 -0.211 0.000 1.117 333 A CA 0.095 52.006 52.037 -0.210 0.000 0.785 333 A CB 1.261 20.132 19.000 -0.215 0.000 1.254 333 A HN 1.420 nan 8.150 nan 0.000 0.453 334 G N 0.280 108.877 108.800 -0.338 0.000 2.291 334 G HA2 0.310 4.270 3.960 -0.001 0.000 0.249 334 G HA3 0.310 4.270 3.960 -0.001 0.000 0.249 334 G C -1.661 173.135 174.900 -0.173 0.000 1.340 334 G CA -0.074 44.915 45.100 -0.185 0.000 1.017 334 G HN 0.930 nan 8.290 nan 0.000 0.470 335 D N 1.147 121.494 120.400 -0.088 0.000 2.428 335 D HA 0.482 5.121 4.640 -0.001 0.000 0.221 335 D C 1.454 177.692 176.300 -0.104 0.000 1.123 335 D CA -0.465 53.496 54.000 -0.064 0.000 0.869 335 D CB 0.462 41.231 40.800 -0.052 0.000 1.032 335 D HN 0.357 nan 8.370 nan 0.000 0.506 336 L N 2.685 123.794 121.223 -0.190 0.000 2.592 336 L HA 0.130 4.469 4.340 -0.001 0.000 0.227 336 L C 0.578 177.259 176.870 -0.315 0.000 1.127 336 L CA -0.300 54.329 54.840 -0.351 0.000 0.884 336 L CB -0.419 41.163 42.059 -0.795 0.000 1.065 336 L HN 0.384 nan 8.230 nan 0.000 0.457 337 N N 1.122 119.684 118.700 -0.228 0.000 2.705 337 N HA -0.176 4.563 4.740 -0.001 0.000 0.255 337 N C -0.761 174.620 175.510 -0.214 0.000 1.008 337 N CA 0.668 53.574 53.050 -0.240 0.000 0.742 337 N CB -0.755 37.559 38.487 -0.288 0.000 0.906 337 N HN 0.207 nan 8.380 nan 0.000 0.541 338 V N -0.748 119.056 119.914 -0.183 0.000 2.924 338 V HA 0.711 4.830 4.120 -0.001 0.000 0.300 338 V C -1.350 174.776 176.094 0.053 0.000 1.227 338 V CA -0.385 61.834 62.300 -0.135 0.000 0.954 338 V CB 2.035 33.610 31.823 -0.413 0.000 1.055 338 V HN 0.296 nan 8.190 nan 0.000 0.429 339 A N 4.077 127.069 122.820 0.287 0.000 2.316 339 A HA 0.681 5.000 4.320 -0.001 0.000 0.324 339 A C 0.518 178.283 177.584 0.302 0.000 1.375 339 A CA 0.204 52.456 52.037 0.357 0.000 0.882 339 A CB 1.003 20.266 19.000 0.439 0.000 1.152 339 A HN 1.276 nan 8.150 nan 0.000 0.512 340 E N 2.756 123.095 120.200 0.232 0.000 2.170 340 E HA 0.005 4.354 4.350 -0.001 0.000 0.191 340 E C 0.625 177.297 176.600 0.121 0.000 0.981 340 E CA 0.679 57.202 56.400 0.204 0.000 0.830 340 E CB 0.109 30.038 29.700 0.381 0.000 0.775 340 E HN 0.421 nan 8.360 nan 0.000 0.470 341 R N 1.566 122.077 120.500 0.018 0.000 2.539 341 R HA 0.086 4.425 4.340 -0.001 0.000 0.275 341 R C 0.387 176.646 176.300 -0.069 0.000 1.077 341 R CA 0.039 55.988 56.100 -0.252 0.000 1.097 341 R CB 0.373 30.108 30.300 -0.942 0.000 1.018 341 R HN 0.223 nan 8.270 nan 0.000 0.483 342 D N 1.408 121.821 120.400 0.021 0.000 2.228 342 D HA -0.191 4.448 4.640 -0.001 0.000 0.203 342 D C 1.255 177.684 176.300 0.216 0.000 0.988 342 D CA 1.716 55.927 54.000 0.351 0.000 0.864 342 D CB 0.026 41.004 40.800 0.297 0.000 0.928 342 D HN 0.612 nan 8.370 nan 0.000 0.469 343 Y N -1.041 119.180 120.300 -0.132 0.000 2.468 343 Y HA 0.337 4.887 4.550 -0.001 0.000 0.268 343 Y C 0.952 176.834 175.900 -0.029 0.000 1.177 343 Y CA -0.492 57.310 58.100 -0.497 0.000 1.265 343 Y CB -0.227 37.452 38.460 -1.300 0.000 1.103 343 Y HN -0.276 nan 8.280 nan 0.000 0.522 344 D N 1.678 122.055 120.400 -0.038 0.000 2.352 344 D HA 0.037 4.677 4.640 -0.001 0.000 0.232 344 D C 0.175 176.532 176.300 0.095 0.000 1.055 344 D CA 0.430 54.497 54.000 0.112 0.000 0.891 344 D CB 0.146 40.993 40.800 0.079 0.000 0.897 344 D HN 0.645 nan 8.370 nan 0.000 0.529 345 R N -0.825 119.620 120.500 -0.093 0.000 2.680 345 R HA 0.287 4.627 4.340 -0.001 0.000 0.269 345 R C -0.595 175.549 176.300 -0.259 0.000 1.026 345 R CA -1.102 54.629 56.100 -0.616 0.000 0.889 345 R CB 0.268 29.525 30.300 -1.738 0.000 1.241 345 R HN -0.121 nan 8.270 nan 0.000 0.463 346 Y N 0.010 120.068 120.300 -0.403 0.000 2.652 346 Y HA 0.191 4.741 4.550 -0.001 0.000 0.344 346 Y C -0.686 175.187 175.900 -0.046 0.000 1.254 346 Y CA -0.776 57.287 58.100 -0.063 0.000 1.480 346 Y CB 0.277 38.651 38.460 -0.142 0.000 1.345 346 Y HN 0.638 nan 8.280 nan 0.000 0.617 347 Y N 2.767 123.078 120.300 0.019 0.000 2.313 347 Y HA 0.623 5.172 4.550 -0.001 0.000 0.332 347 Y C -0.493 175.421 175.900 0.024 0.000 1.071 347 Y CA -0.614 57.485 58.100 -0.003 0.000 1.169 347 Y CB 0.622 39.174 38.460 0.154 0.000 1.192 347 Y HN 1.001 nan 8.280 nan 0.000 0.487 348 A N 4.040 126.732 122.820 -0.213 0.000 2.547 348 A HA 0.669 4.988 4.320 -0.001 0.000 0.297 348 A C 0.202 177.695 177.584 -0.150 0.000 1.056 348 A CA -0.146 51.885 52.037 -0.010 0.000 0.688 348 A CB 0.660 19.723 19.000 0.105 0.000 1.282 348 A HN 1.683 nan 8.150 nan 0.000 0.400 349 G N 0.338 109.147 108.800 0.015 0.000 2.556 349 G HA2 0.094 4.053 3.960 -0.001 0.000 0.283 349 G HA3 0.094 4.053 3.960 -0.001 0.000 0.283 349 G C 0.672 175.583 174.900 0.017 0.000 1.177 349 G CA 1.038 46.145 45.100 0.012 0.000 0.978 349 G HN 2.272 nan 8.290 nan 0.000 0.554 350 T N -1.117 113.428 114.554 -0.015 0.000 2.952 350 T HA 0.568 4.918 4.350 -0.001 0.000 0.286 350 T C 1.182 175.866 174.700 -0.028 0.000 1.024 350 T CA 0.589 62.721 62.100 0.054 0.000 1.029 350 T CB 1.265 70.196 68.868 0.105 0.000 1.094 350 T HN 0.848 nan 8.240 nan 0.000 0.515 351 F N 2.285 122.206 119.950 -0.049 0.000 2.126 351 F HA 0.060 4.587 4.527 -0.001 0.000 0.299 351 F C 2.421 178.238 175.800 0.028 0.000 1.096 351 F CA 1.993 59.987 58.000 -0.010 0.000 1.255 351 F CB -0.216 38.870 39.000 0.143 0.000 0.997 351 F HN 0.704 nan 8.300 nan 0.000 0.479 352 K N 0.034 120.483 120.400 0.082 0.000 2.044 352 K HA -0.247 4.073 4.320 -0.001 0.000 0.210 352 K C 2.373 178.940 176.600 -0.055 0.000 1.049 352 K CA 2.106 58.392 56.287 -0.002 0.000 0.927 352 K CB -0.535 31.995 32.500 0.049 0.000 0.713 352 K HN 0.381 nan 8.250 nan 0.000 0.443 353 S N 0.104 115.778 115.700 -0.044 0.000 2.423 353 S HA -0.130 4.339 4.470 -0.001 0.000 0.231 353 S C 2.028 176.577 174.600 -0.085 0.000 1.014 353 S CA 1.089 59.260 58.200 -0.048 0.000 0.965 353 S CB -0.225 62.954 63.200 -0.035 0.000 0.785 353 S HN 0.350 nan 8.310 nan 0.000 0.495 354 M N 0.978 120.479 119.600 -0.166 0.000 2.175 354 M HA -0.012 4.467 4.480 -0.001 0.000 0.264 354 M C 2.245 178.546 176.300 0.001 0.000 1.063 354 M CA 1.337 56.506 55.300 -0.218 0.000 1.119 354 M CB -0.340 32.012 32.600 -0.414 0.000 1.377 354 M HN 0.404 nan 8.290 nan 0.000 0.415 355 Q N -0.125 119.644 119.800 -0.053 0.000 2.482 355 Q HA -0.087 4.252 4.340 -0.001 0.000 0.209 355 Q C 0.914 176.912 176.000 -0.003 0.000 0.961 355 Q CA 0.538 56.314 55.803 -0.045 0.000 0.945 355 Q CB 0.003 28.572 28.738 -0.282 0.000 1.012 355 Q HN 0.568 nan 8.270 nan 0.000 0.515 356 E N -0.489 119.721 120.200 0.017 0.000 2.447 356 E HA 0.022 4.372 4.350 -0.001 0.000 0.195 356 E C -0.113 176.525 176.600 0.064 0.000 1.028 356 E CA -0.223 56.192 56.400 0.026 0.000 0.876 356 E CB 0.543 30.249 29.700 0.011 0.000 0.885 356 E HN 0.194 nan 8.360 nan 0.000 0.500 357 C N 2.217 121.594 119.300 0.128 0.000 2.452 357 C HA 0.224 4.683 4.460 -0.001 0.000 0.379 357 C C 0.871 175.964 174.990 0.171 0.000 1.275 357 C CA -1.103 58.021 59.018 0.176 0.000 2.056 357 C CB 0.217 28.151 27.740 0.323 0.000 2.506 357 C HN 0.319 nan 8.230 nan 0.000 0.560 358 S N 2.148 117.868 115.700 0.034 0.000 2.525 358 S HA 0.452 4.921 4.470 -0.001 0.000 0.285 358 S C 1.010 175.549 174.600 -0.102 0.000 1.283 358 S CA 0.330 58.509 58.200 -0.035 0.000 1.072 358 S CB 0.347 63.491 63.200 -0.095 0.000 0.867 358 S HN 1.912 nan 8.310 nan 0.000 0.492 359 G N 2.271 111.076 108.800 0.008 0.000 2.278 359 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.210 359 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.210 359 G C 0.128 175.298 174.900 0.450 0.000 1.000 359 G CA 0.145 45.297 45.100 0.088 0.000 0.635 359 G HN 0.855 nan 8.290 nan 0.000 0.495 360 F N 2.403 122.506 119.950 0.255 0.000 2.781 360 F HA 0.747 5.274 4.527 -0.001 0.000 0.322 360 F C 1.303 177.097 175.800 -0.009 0.000 1.108 360 F CA 0.104 58.175 58.000 0.120 0.000 1.179 360 F CB 0.520 39.540 39.000 0.033 0.000 1.072 360 F HN 0.415 nan 8.300 nan 0.000 0.545 361 A N 1.269 124.108 122.820 0.031 0.000 2.498 361 A HA 0.289 4.608 4.320 -0.001 0.000 0.239 361 A C -1.434 176.071 177.584 -0.132 0.000 1.068 361 A CA -0.815 51.187 52.037 -0.057 0.000 0.766 361 A CB -0.192 18.799 19.000 -0.015 0.000 1.003 361 A HN 0.177 nan 8.150 nan 0.000 0.497 362 P HA -0.194 nan 4.420 nan 0.000 0.216 362 P C 0.893 178.150 177.300 -0.072 0.000 1.157 362 P CA 1.780 64.803 63.100 -0.129 0.000 0.880 362 P CB 0.153 31.801 31.700 -0.088 0.000 0.791 363 E N -0.459 119.715 120.200 -0.043 0.000 2.153 363 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 363 E C 1.984 178.583 176.600 -0.001 0.000 0.988 363 E CA 1.042 57.432 56.400 -0.018 0.000 0.811 363 E CB -0.623 29.070 29.700 -0.012 0.000 0.746 363 E HN 0.416 nan 8.360 nan 0.000 0.466 364 E N 0.352 120.547 120.200 -0.008 0.000 2.051 364 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 364 E C 2.108 178.733 176.600 0.043 0.000 0.991 364 E CA 0.930 57.337 56.400 0.012 0.000 0.799 364 E CB 0.001 29.697 29.700 -0.007 0.000 0.748 364 E HN 0.167 nan 8.360 nan 0.000 0.449 365 R N 0.114 120.617 120.500 0.005 0.000 2.066 365 R HA -0.054 4.285 4.340 -0.001 0.000 0.232 365 R C 2.416 178.776 176.300 0.098 0.000 1.131 365 R CA 1.349 57.477 56.100 0.046 0.000 0.955 365 R CB -0.313 29.945 30.300 -0.070 0.000 0.851 365 R HN 0.248 nan 8.270 nan 0.000 0.432 366 M N 0.171 119.795 119.600 0.040 0.000 2.159 366 M HA -0.116 4.363 4.480 -0.001 0.000 0.263 366 M C 2.495 178.827 176.300 0.052 0.000 1.063 366 M CA 1.399 56.720 55.300 0.035 0.000 1.110 366 M CB -0.328 32.277 32.600 0.009 0.000 1.374 366 M HN 0.091 nan 8.290 nan 0.000 0.411 367 S N 0.403 116.147 115.700 0.074 0.000 2.368 367 S HA -0.126 4.343 4.470 -0.001 0.000 0.224 367 S C 1.741 176.430 174.600 0.149 0.000 1.029 367 S CA 0.929 59.179 58.200 0.084 0.000 0.988 367 S CB -0.284 62.963 63.200 0.079 0.000 0.838 367 S HN 0.488 nan 8.310 nan 0.000 0.462 368 F N 2.790 122.762 119.950 0.038 0.000 2.113 368 F HA 0.065 4.592 4.527 -0.001 0.000 0.297 368 F C 2.274 178.114 175.800 0.067 0.000 1.103 368 F CA 1.469 59.507 58.000 0.064 0.000 1.248 368 F CB -0.458 38.532 39.000 -0.017 0.000 0.999 368 F HN 0.105 nan 8.300 nan 0.000 0.475 369 R N 0.215 120.675 120.500 -0.066 0.000 2.105 369 R HA -0.206 4.134 4.340 -0.001 0.000 0.239 369 R C 2.243 178.476 176.300 -0.112 0.000 1.135 369 R CA 1.765 57.773 56.100 -0.153 0.000 0.967 369 R CB -0.737 29.547 30.300 -0.026 0.000 0.861 369 R HN 0.474 nan 8.270 nan 0.000 0.442 370 E N 0.012 120.186 120.200 -0.045 0.000 2.072 370 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 370 E C 1.642 178.218 176.600 -0.040 0.000 0.985 370 E CA 1.287 57.667 56.400 -0.033 0.000 0.801 370 E CB 0.167 29.858 29.700 -0.015 0.000 0.750 370 E HN 0.192 nan 8.360 nan 0.000 0.452 371 T N 0.898 115.435 114.554 -0.028 0.000 2.684 371 T HA -0.200 4.150 4.350 -0.001 0.000 0.267 371 T C 1.832 176.529 174.700 -0.004 0.000 1.036 371 T CA 1.582 63.672 62.100 -0.016 0.000 1.148 371 T CB -0.143 68.761 68.868 0.060 0.000 0.863 371 T HN 0.201 nan 8.240 nan 0.000 0.436 372 M N 0.672 120.229 119.600 -0.070 0.000 2.159 372 M HA -0.126 4.353 4.480 -0.001 0.000 0.263 372 M C 2.618 178.920 176.300 0.004 0.000 1.063 372 M CA 1.390 56.671 55.300 -0.032 0.000 1.110 372 M CB -0.331 32.158 32.600 -0.184 0.000 1.374 372 M HN 0.235 nan 8.290 nan 0.000 0.411 373 Q N 0.771 120.554 119.800 -0.029 0.000 2.020 373 Q HA -0.142 4.197 4.340 -0.001 0.000 0.198 373 Q C 1.997 177.997 176.000 0.000 0.000 0.974 373 Q CA 1.573 57.368 55.803 -0.012 0.000 0.829 373 Q CB -0.134 28.589 28.738 -0.025 0.000 0.894 373 Q HN 0.442 nan 8.270 nan 0.000 0.433 374 R N -0.177 120.314 120.500 -0.015 0.000 2.152 374 R HA -0.083 4.257 4.340 -0.001 0.000 0.232 374 R C 2.021 178.321 176.300 0.000 0.000 1.117 374 R CA 1.694 57.774 56.100 -0.033 0.000 0.981 374 R CB -0.003 30.256 30.300 -0.068 0.000 0.870 374 R HN 0.421 nan 8.270 nan 0.000 0.451 375 T N -3.472 111.125 114.554 0.072 0.000 3.069 375 T HA 0.053 4.402 4.350 -0.001 0.000 0.252 375 T C 0.346 175.185 174.700 0.232 0.000 1.053 375 T CA -0.200 62.020 62.100 0.200 0.000 0.964 375 T CB -0.123 68.910 68.868 0.275 0.000 1.005 375 T HN 0.360 nan 8.240 nan 0.000 0.532 376 N N 1.141 119.917 118.700 0.126 0.000 2.726 376 N HA -0.192 4.548 4.740 -0.001 0.000 0.253 376 N C -0.572 174.966 175.510 0.046 0.000 1.059 376 N CA 0.383 53.479 53.050 0.078 0.000 0.701 376 N CB -1.022 37.507 38.487 0.071 0.000 0.899 376 N HN 0.809 nan 8.380 nan 0.000 0.548 377 S N -1.348 114.395 115.700 0.072 0.000 2.651 377 S HA 0.836 5.305 4.470 -0.001 0.000 0.279 377 S C -0.284 174.361 174.600 0.076 0.000 1.148 377 S CA -0.239 57.991 58.200 0.050 0.000 0.837 377 S CB 2.785 66.060 63.200 0.125 0.000 1.138 377 S HN 0.681 nan 8.310 nan 0.000 0.478 378 V N -1.364 118.608 119.914 0.096 0.000 2.841 378 V HA 0.635 4.755 4.120 -0.001 0.000 0.310 378 V C -0.966 175.235 176.094 0.179 0.000 1.090 378 V CA -0.829 61.536 62.300 0.107 0.000 0.930 378 V CB 1.721 33.599 31.823 0.092 0.000 1.014 378 V HN 0.998 nan 8.190 nan 0.000 0.425 379 D N 2.749 123.268 120.400 0.199 0.000 2.357 379 D HA 0.055 4.694 4.640 -0.001 0.000 0.265 379 D C 0.830 177.309 176.300 0.297 0.000 1.334 379 D CA 0.071 54.265 54.000 0.322 0.000 0.984 379 D CB 0.891 41.927 40.800 0.393 0.000 1.077 379 D HN 0.658 nan 8.370 nan 0.000 0.514 380 I N 4.589 125.347 120.570 0.314 0.000 2.361 380 I HA -0.134 4.035 4.170 -0.001 0.000 0.251 380 I C 1.727 178.025 176.117 0.300 0.000 1.133 380 I CA 0.943 62.405 61.300 0.270 0.000 1.413 380 I CB -0.385 37.775 38.000 0.267 0.000 1.073 380 I HN 0.458 nan 8.210 nan 0.000 0.424 381 F N 1.134 121.231 119.950 0.244 0.000 2.126 381 F HA -0.243 4.283 4.527 -0.001 0.000 0.299 381 F C 2.203 178.179 175.800 0.294 0.000 1.096 381 F CA 1.459 59.647 58.000 0.313 0.000 1.255 381 F CB -0.158 38.984 39.000 0.237 0.000 0.997 381 F HN -0.055 nan 8.300 nan 0.000 0.479 382 R N 0.331 120.975 120.500 0.241 0.000 2.307 382 R HA 0.001 4.340 4.340 -0.001 0.000 0.199 382 R C 1.958 178.296 176.300 0.063 0.000 1.000 382 R CA 0.426 56.609 56.100 0.138 0.000 1.023 382 R CB -0.772 29.661 30.300 0.221 0.000 0.908 382 R HN 0.502 nan 8.270 nan 0.000 0.473 383 Q N 0.008 119.839 119.800 0.051 0.000 2.163 383 Q HA 0.080 4.420 4.340 -0.001 0.000 0.198 383 Q C 1.850 177.790 176.000 -0.099 0.000 0.954 383 Q CA 0.837 56.643 55.803 0.005 0.000 0.851 383 Q CB 0.260 29.020 28.738 0.038 0.000 0.928 383 Q HN 0.277 nan 8.270 nan 0.000 0.459 384 L N -1.256 119.840 121.223 -0.212 0.000 2.209 384 L HA -0.041 4.299 4.340 -0.001 0.000 0.207 384 L C 0.146 176.544 176.870 -0.786 0.000 1.094 384 L CA 0.637 55.156 54.840 -0.536 0.000 0.790 384 L CB 0.239 41.870 42.059 -0.713 0.000 0.932 384 L HN 0.117 nan 8.230 nan 0.000 0.447 385 Y N -1.153 119.010 120.300 -0.228 0.000 2.490 385 Y HA 0.282 4.831 4.550 -0.001 0.000 0.346 385 Y C -1.795 174.045 175.900 -0.100 0.000 1.023 385 Y CA -2.153 55.833 58.100 -0.190 0.000 1.142 385 Y CB -0.038 38.240 38.460 -0.304 0.000 1.126 385 Y HN -0.102 nan 8.280 nan 0.000 0.647 386 P HA -0.151 nan 4.420 nan 0.000 0.220 386 P C 0.521 177.958 177.300 0.229 0.000 1.148 386 P CA 1.535 64.713 63.100 0.130 0.000 0.803 386 P CB 0.594 32.343 31.700 0.083 0.000 0.782 387 Q N -1.537 118.375 119.800 0.186 0.000 2.149 387 Q HA 0.324 4.663 4.340 -0.001 0.000 0.221 387 Q C 0.678 176.754 176.000 0.127 0.000 0.807 387 Q CA -0.317 55.553 55.803 0.112 0.000 1.000 387 Q CB 0.753 29.488 28.738 -0.006 0.000 1.157 387 Q HN 0.111 nan 8.270 nan 0.000 0.487 388 A N 0.622 123.602 122.820 0.267 0.000 2.407 388 A HA 0.639 4.959 4.320 -0.001 0.000 0.248 388 A C 0.503 178.295 177.584 0.346 0.000 1.082 388 A CA 0.768 52.992 52.037 0.311 0.000 0.785 388 A CB 0.351 19.612 19.000 0.435 0.000 1.020 388 A HN 0.239 nan 8.150 nan 0.000 0.489 389 G N 1.366 110.360 108.800 0.323 0.000 2.429 389 G HA2 0.512 4.471 3.960 -0.001 0.000 0.300 389 G HA3 0.512 4.471 3.960 -0.001 0.000 0.300 389 G C -3.569 171.570 174.900 0.398 0.000 1.598 389 G CA -0.666 44.664 45.100 0.383 0.000 0.863 389 G HN 0.585 nan 8.290 nan 0.000 0.614 390 P HA 0.514 nan 4.420 nan 0.000 0.292 390 P C -0.319 176.829 177.300 -0.252 0.000 1.287 390 P CA -0.560 62.566 63.100 0.043 0.000 0.800 390 P CB 1.590 33.210 31.700 -0.133 0.000 0.945 391 V N 2.758 122.446 119.914 -0.377 0.000 2.443 391 V HA 0.561 4.681 4.120 -0.001 0.000 0.293 391 V C -1.006 174.871 176.094 -0.360 0.000 1.021 391 V CA -0.775 61.309 62.300 -0.359 0.000 0.848 391 V CB 0.788 32.415 31.823 -0.327 0.000 0.998 391 V HN 0.328 nan 8.190 nan 0.000 0.424 392 Y N 2.069 122.356 120.300 -0.021 0.000 2.602 392 Y HA 0.739 5.289 4.550 -0.001 0.000 0.342 392 Y C 1.091 176.742 175.900 -0.416 0.000 1.029 392 Y CA -1.002 56.953 58.100 -0.242 0.000 1.080 392 Y CB 2.495 40.703 38.460 -0.420 0.000 1.284 392 Y HN 0.689 nan 8.280 nan 0.000 0.485 393 S N -0.734 114.764 115.700 -0.338 0.000 2.687 393 S HA 0.316 4.785 4.470 -0.001 0.000 0.247 393 S C -0.611 173.741 174.600 -0.412 0.000 1.050 393 S CA -0.160 57.908 58.200 -0.220 0.000 1.063 393 S CB 0.197 63.469 63.200 0.121 0.000 1.039 393 S HN 0.417 nan 8.310 nan 0.000 0.580 394 F N 1.497 120.881 119.950 -0.943 0.000 2.569 394 F HA 0.705 5.231 4.527 -0.001 0.000 0.312 394 F C -2.149 173.150 175.800 -0.835 0.000 1.109 394 F CA -1.110 56.400 58.000 -0.817 0.000 0.919 394 F CB 1.275 39.833 39.000 -0.736 0.000 1.211 394 F HN 0.136 nan 8.300 nan 0.000 0.446 395 W N 5.045 125.643 121.300 -1.170 0.000 2.687 395 W HA 0.241 4.900 4.660 -0.001 0.000 0.328 395 W C -0.385 175.495 176.519 -1.066 0.000 1.012 395 W CA -0.997 55.804 57.345 -0.907 0.000 1.262 395 W CB 1.783 31.018 29.460 -0.375 0.000 1.331 395 W HN 0.585 nan 8.180 nan 0.000 0.433 396 S N 1.991 117.206 115.700 -0.809 0.000 2.544 396 S HA -0.054 4.416 4.470 -0.001 0.000 0.290 396 S C 1.156 175.689 174.600 -0.111 0.000 1.276 396 S CA 0.733 58.748 58.200 -0.307 0.000 1.075 396 S CB 0.859 64.065 63.200 0.009 0.000 0.849 396 S HN 0.520 nan 8.310 nan 0.000 0.494 397 Q N 3.287 123.063 119.800 -0.041 0.000 2.311 397 Q HA -0.021 4.318 4.340 -0.001 0.000 0.203 397 Q C 2.204 178.205 176.000 0.002 0.000 0.954 397 Q CA 0.491 56.286 55.803 -0.014 0.000 0.885 397 Q CB 0.009 28.752 28.738 0.008 0.000 0.963 397 Q HN 0.748 nan 8.270 nan 0.000 0.471 398 R N 1.058 121.572 120.500 0.023 0.000 2.105 398 R HA -0.118 4.221 4.340 -0.001 0.000 0.239 398 R C 1.134 177.446 176.300 0.020 0.000 1.135 398 R CA 0.949 57.067 56.100 0.030 0.000 0.967 398 R CB -0.165 30.167 30.300 0.054 0.000 0.861 398 R HN 0.256 nan 8.270 nan 0.000 0.442 399 I N -2.894 117.683 120.570 0.012 0.000 3.204 399 I HA 0.293 4.462 4.170 -0.001 0.000 0.313 399 I C -0.178 175.920 176.117 -0.032 0.000 1.082 399 I CA -0.977 60.318 61.300 -0.009 0.000 1.033 399 I CB 0.798 38.789 38.000 -0.016 0.000 1.304 399 I HN -0.219 nan 8.210 nan 0.000 0.536 400 N N 1.312 119.985 118.700 -0.045 0.000 3.331 400 N HA 0.269 5.009 4.740 -0.001 0.000 0.303 400 N C 0.816 176.277 175.510 -0.080 0.000 1.326 400 N CA 0.171 53.187 53.050 -0.058 0.000 1.207 400 N CB 0.327 38.782 38.487 -0.053 0.000 1.477 400 N HN 0.859 nan 8.380 nan 0.000 0.541 401 G N 0.692 109.446 108.800 -0.076 0.000 2.414 401 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.215 401 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.215 401 G C 1.589 176.451 174.900 -0.063 0.000 1.188 401 G CA 0.330 45.394 45.100 -0.061 0.000 0.783 401 G HN 0.449 nan 8.290 nan 0.000 0.537 402 R N 0.886 121.286 120.500 -0.167 0.000 2.097 402 R HA -0.091 4.248 4.340 -0.001 0.000 0.236 402 R C 0.065 176.114 176.300 -0.419 0.000 1.135 402 R CA 2.059 57.841 56.100 -0.531 0.000 0.934 402 R CB -0.888 29.124 30.300 -0.481 0.000 0.846 402 R HN 0.310 nan 8.270 nan 0.000 0.431 403 P HA -0.134 nan 4.420 nan 0.000 0.218 403 P C 0.399 177.616 177.300 -0.138 0.000 1.148 403 P CA 1.463 64.455 63.100 -0.181 0.000 0.822 403 P CB 0.042 31.667 31.700 -0.126 0.000 0.784 404 R N -1.123 119.307 120.500 -0.116 0.000 2.334 404 R HA 0.134 4.473 4.340 -0.001 0.000 0.220 404 R C 0.454 176.735 176.300 -0.032 0.000 0.917 404 R CA -0.100 55.954 56.100 -0.076 0.000 1.073 404 R CB -0.861 29.389 30.300 -0.083 0.000 1.056 404 R HN 0.091 nan 8.270 nan 0.000 0.506 405 N N 1.415 120.105 118.700 -0.016 0.000 2.702 405 N HA -0.182 4.558 4.740 -0.001 0.000 0.255 405 N C -0.971 174.757 175.510 0.364 0.000 0.983 405 N CA 0.579 53.755 53.050 0.211 0.000 0.768 405 N CB -0.547 38.058 38.487 0.196 0.000 0.918 405 N HN 0.317 nan 8.380 nan 0.000 0.540 406 L N -1.527 119.780 121.223 0.140 0.000 2.283 406 L HA 0.841 5.180 4.340 -0.001 0.000 0.281 406 L C 0.610 177.314 176.870 -0.277 0.000 1.033 406 L CA -0.462 54.261 54.840 -0.195 0.000 0.848 406 L CB 1.394 43.016 42.059 -0.728 0.000 1.226 406 L HN 0.071 nan 8.230 nan 0.000 0.429 407 G N 2.059 110.627 108.800 -0.386 0.000 2.947 407 G HA2 0.657 4.616 3.960 -0.001 0.000 0.293 407 G HA3 0.657 4.616 3.960 -0.001 0.000 0.293 407 G C -2.391 171.995 174.900 -0.856 0.000 1.243 407 G CA -0.625 44.190 45.100 -0.475 0.000 0.802 407 G HN 0.502 nan 8.290 nan 0.000 0.560 408 W N -0.401 120.507 121.300 -0.654 0.000 2.864 408 W HA 0.716 5.375 4.660 -0.001 0.000 0.343 408 W C 0.124 176.577 176.519 -0.111 0.000 1.109 408 W CA -1.053 56.115 57.345 -0.296 0.000 1.192 408 W CB 1.638 31.086 29.460 -0.020 0.000 1.426 408 W HN 0.410 nan 8.180 nan 0.000 0.529 409 R N 2.734 123.393 120.500 0.265 0.000 2.230 409 R HA 0.399 4.738 4.340 -0.001 0.000 0.337 409 R C -0.135 176.165 176.300 0.001 0.000 1.063 409 R CA -0.056 56.079 56.100 0.057 0.000 0.935 409 R CB 0.027 30.318 30.300 -0.016 0.000 1.121 409 R HN 0.804 nan 8.270 nan 0.000 0.486 410 L N 2.316 123.532 121.223 -0.012 0.000 2.731 410 L HA 0.281 4.620 4.340 -0.001 0.000 0.240 410 L C -0.239 176.663 176.870 0.053 0.000 1.120 410 L CA 0.100 54.979 54.840 0.065 0.000 0.913 410 L CB 0.561 42.616 42.059 -0.007 0.000 1.213 410 L HN 0.512 nan 8.230 nan 0.000 0.515 411 D N -0.472 119.809 120.400 -0.198 0.000 2.256 411 D HA 0.471 5.110 4.640 -0.001 0.000 0.246 411 D C -1.256 174.612 176.300 -0.720 0.000 1.042 411 D CA -0.123 53.734 54.000 -0.237 0.000 0.841 411 D CB 2.253 43.022 40.800 -0.051 0.000 1.223 411 D HN -0.142 nan 8.370 nan 0.000 0.470 412 Y N 0.127 120.074 120.300 -0.588 0.000 2.562 412 Y HA 0.418 4.967 4.550 -0.001 0.000 0.345 412 Y C -0.738 174.796 175.900 -0.611 0.000 1.045 412 Y CA -1.100 56.664 58.100 -0.559 0.000 1.028 412 Y CB 1.920 40.140 38.460 -0.400 0.000 1.297 412 Y HN 0.216 nan 8.280 nan 0.000 0.463 413 F N 1.852 121.815 119.950 0.022 0.000 2.434 413 F HA 0.534 5.060 4.527 -0.001 0.000 0.355 413 F C -0.668 175.257 175.800 0.209 0.000 1.115 413 F CA -0.929 57.151 58.000 0.132 0.000 1.010 413 F CB 1.264 40.369 39.000 0.175 0.000 1.234 413 F HN 0.031 nan 8.300 nan 0.000 0.439 414 V N 5.078 125.214 119.914 0.369 0.000 2.370 414 V HA 0.535 4.654 4.120 -0.001 0.000 0.279 414 V C -0.309 176.047 176.094 0.436 0.000 1.029 414 V CA -0.682 61.857 62.300 0.399 0.000 0.870 414 V CB 1.615 33.698 31.823 0.434 0.000 0.984 414 V HN 0.430 nan 8.190 nan 0.000 0.451 415 V N 3.491 123.564 119.914 0.265 0.000 2.628 415 V HA 0.414 4.534 4.120 -0.001 0.000 0.306 415 V C 0.341 176.343 176.094 -0.154 0.000 1.045 415 V CA -0.739 61.614 62.300 0.088 0.000 0.905 415 V CB 2.197 34.104 31.823 0.140 0.000 0.997 415 V HN 0.880 nan 8.190 nan 0.000 0.436 416 S N 2.347 117.727 115.700 -0.534 0.000 2.573 416 S HA -0.043 4.426 4.470 -0.001 0.000 0.297 416 S C 1.537 176.052 174.600 -0.141 0.000 1.280 416 S CA 0.133 58.040 58.200 -0.490 0.000 1.061 416 S CB 0.672 63.600 63.200 -0.453 0.000 0.812 416 S HN 0.867 nan 8.310 nan 0.000 0.500 417 S N 2.294 117.950 115.700 -0.073 0.000 2.365 417 S HA -0.216 4.253 4.470 -0.001 0.000 0.225 417 S C 2.102 176.723 174.600 0.036 0.000 1.039 417 S CA 1.678 59.879 58.200 0.002 0.000 1.033 417 S CB -0.269 62.939 63.200 0.013 0.000 0.887 417 S HN 0.811 nan 8.310 nan 0.000 0.447 418 R N 0.757 121.283 120.500 0.043 0.000 2.328 418 R HA 0.086 4.425 4.340 -0.001 0.000 0.207 418 R C 1.435 177.858 176.300 0.205 0.000 1.056 418 R CA 0.921 57.083 56.100 0.104 0.000 1.016 418 R CB -0.347 30.017 30.300 0.107 0.000 0.872 418 R HN 0.372 nan 8.270 nan 0.000 0.471 419 L N 0.118 121.449 121.223 0.179 0.000 2.590 419 L HA 0.281 4.620 4.340 -0.001 0.000 0.227 419 L C 2.482 179.536 176.870 0.307 0.000 1.099 419 L CA 0.309 55.336 54.840 0.311 0.000 0.872 419 L CB 0.068 42.223 42.059 0.160 0.000 1.088 419 L HN 0.248 nan 8.230 nan 0.000 0.479 420 A N 0.943 123.864 122.820 0.168 0.000 1.884 420 A HA -0.306 4.013 4.320 -0.001 0.000 0.219 420 A C 2.500 180.147 177.584 0.105 0.000 1.197 420 A CA 2.495 54.608 52.037 0.127 0.000 0.637 420 A CB -0.872 18.174 19.000 0.076 0.000 0.827 420 A HN 0.509 nan 8.150 nan 0.000 0.450 421 S N -1.576 114.140 115.700 0.027 0.000 2.442 421 S HA -0.175 4.294 4.470 -0.001 0.000 0.236 421 S C 1.622 176.151 174.600 -0.119 0.000 1.007 421 S CA 1.405 59.551 58.200 -0.089 0.000 0.965 421 S CB -0.813 62.262 63.200 -0.209 0.000 0.773 421 S HN 0.613 nan 8.310 nan 0.000 0.504 422 Y N 1.496 121.844 120.300 0.081 0.000 2.544 422 Y HA 0.311 4.861 4.550 -0.001 0.000 0.286 422 Y C 0.841 176.820 175.900 0.132 0.000 1.141 422 Y CA -0.290 57.870 58.100 0.099 0.000 1.299 422 Y CB -0.083 38.450 38.460 0.122 0.000 1.030 422 Y HN 0.100 nan 8.280 nan 0.000 0.543 423 V N 0.856 120.926 119.914 0.261 0.000 2.455 423 V HA -0.006 4.113 4.120 -0.001 0.000 0.273 423 V C 0.947 177.158 176.094 0.194 0.000 1.045 423 V CA -0.245 62.201 62.300 0.244 0.000 0.976 423 V CB 1.125 33.076 31.823 0.213 0.000 0.993 423 V HN 0.084 nan 8.190 nan 0.000 0.475 424 V N 2.899 122.964 119.914 0.252 0.000 2.331 424 V HA 0.083 4.203 4.120 -0.001 0.000 0.242 424 V C 0.614 176.807 176.094 0.166 0.000 1.034 424 V CA 1.463 63.908 62.300 0.242 0.000 1.027 424 V CB -0.121 31.951 31.823 0.415 0.000 0.667 424 V HN 0.969 nan 8.190 nan 0.000 0.457 425 D N -2.733 117.753 120.400 0.145 0.000 2.615 425 D HA 0.451 5.090 4.640 -0.001 0.000 0.267 425 D C -1.813 174.575 176.300 0.146 0.000 1.236 425 D CA -0.225 53.826 54.000 0.084 0.000 0.839 425 D CB 2.324 43.044 40.800 -0.133 0.000 1.380 425 D HN 0.124 nan 8.370 nan 0.000 0.433 426 C N 2.934 122.475 119.300 0.402 0.000 2.832 426 C HA 0.844 5.303 4.460 -0.001 0.000 0.383 426 C C -1.836 173.615 174.990 0.768 0.000 1.046 426 C CA -0.569 58.706 59.018 0.428 0.000 1.242 426 C CB -0.903 27.157 27.740 0.534 0.000 1.693 426 C HN 0.413 nan 8.230 nan 0.000 0.497 427 F N 4.697 124.794 119.950 0.246 0.000 2.654 427 F HA 0.895 5.421 4.527 -0.001 0.000 0.308 427 F C -2.895 172.346 175.800 -0.932 0.000 1.108 427 F CA -2.177 55.760 58.000 -0.104 0.000 0.957 427 F CB 0.931 39.978 39.000 0.077 0.000 1.309 427 F HN 0.329 nan 8.300 nan 0.000 0.446 428 P HA 0.375 nan 4.420 nan 0.000 0.278 428 P C -1.013 176.124 177.300 -0.272 0.000 1.266 428 P CA -0.475 61.964 63.100 -1.102 0.000 0.807 428 P CB 1.507 32.712 31.700 -0.826 0.000 1.094 429 M N 0.945 120.445 119.600 -0.166 0.000 2.746 429 M HA 0.236 4.715 4.480 -0.001 0.000 0.209 429 M C -1.878 174.421 176.300 -0.001 0.000 1.077 429 M CA -1.515 53.780 55.300 -0.010 0.000 0.695 429 M CB 1.591 34.192 32.600 0.001 0.000 1.416 429 M HN 0.166 nan 8.290 nan 0.000 0.459 430 P HA -0.060 nan 4.420 nan 0.000 0.237 430 P C 1.136 178.406 177.300 -0.051 0.000 1.178 430 P CA 1.126 64.261 63.100 0.060 0.000 0.766 430 P CB -0.302 31.460 31.700 0.104 0.000 0.876 431 T N -3.694 110.841 114.554 -0.032 0.000 3.113 431 T HA 0.082 4.432 4.350 -0.001 0.000 0.256 431 T C 0.781 175.455 174.700 -0.044 0.000 1.131 431 T CA -0.027 62.045 62.100 -0.047 0.000 1.074 431 T CB -0.748 68.107 68.868 -0.022 0.000 0.944 431 T HN -0.177 nan 8.240 nan 0.000 0.516 432 V N 4.163 124.040 119.914 -0.060 0.000 2.405 432 V HA 0.340 4.459 4.120 -0.001 0.000 0.264 432 V C 0.329 176.387 176.094 -0.059 0.000 1.048 432 V CA -0.418 61.818 62.300 -0.107 0.000 0.966 432 V CB 0.144 31.796 31.823 -0.285 0.000 1.015 432 V HN 0.451 nan 8.190 nan 0.000 0.477 433 M N 2.807 122.421 119.600 0.023 0.000 2.513 433 M HA 0.658 5.137 4.480 -0.001 0.000 0.291 433 M C 1.295 177.722 176.300 0.213 0.000 1.190 433 M CA 0.193 55.546 55.300 0.089 0.000 0.960 433 M CB 0.933 33.550 32.600 0.029 0.000 1.517 433 M HN 0.763 nan 8.290 nan 0.000 0.499 434 G N -0.043 108.862 108.800 0.175 0.000 2.336 434 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.194 434 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.194 434 G C 0.134 175.092 174.900 0.096 0.000 0.999 434 G CA 0.259 45.443 45.100 0.139 0.000 0.669 434 G HN 0.844 nan 8.290 nan 0.000 0.482 435 S N -0.164 115.651 115.700 0.191 0.000 2.667 435 S HA 0.542 5.011 4.470 -0.001 0.000 0.292 435 S C 0.635 175.368 174.600 0.222 0.000 1.126 435 S CA 0.674 58.964 58.200 0.150 0.000 0.881 435 S CB 1.609 64.890 63.200 0.135 0.000 1.132 435 S HN 0.361 nan 8.310 nan 0.000 0.492 436 D N -0.032 120.507 120.400 0.231 0.000 2.355 436 D HA 0.108 4.747 4.640 -0.001 0.000 0.218 436 D C 0.083 176.565 176.300 0.304 0.000 1.004 436 D CA 0.701 54.835 54.000 0.224 0.000 0.880 436 D CB -0.407 40.491 40.800 0.164 0.000 0.911 436 D HN 0.472 nan 8.370 nan 0.000 0.528 437 H N -0.466 118.829 119.070 0.376 0.000 2.472 437 H HA 0.481 5.036 4.556 -0.001 0.000 0.338 437 H C 0.117 175.787 175.328 0.570 0.000 1.133 437 H CA -1.022 55.289 56.048 0.439 0.000 1.216 437 H CB 1.363 31.328 29.762 0.338 0.000 1.497 437 H HN 0.261 nan 8.280 nan 0.000 0.500 438 C N 2.914 122.578 119.300 0.607 0.000 2.364 438 C HA 0.673 5.132 4.460 -0.001 0.000 0.356 438 C C -2.407 172.658 174.990 0.125 0.000 1.201 438 C CA -2.203 57.016 59.018 0.334 0.000 2.227 438 C CB 1.176 29.128 27.740 0.354 0.000 2.387 438 C HN 0.543 nan 8.230 nan 0.000 0.546 439 P HA 0.362 nan 4.420 nan 0.000 0.272 439 P C -1.108 176.201 177.300 0.016 0.000 1.240 439 P CA -0.040 62.925 63.100 -0.224 0.000 0.791 439 P CB 0.248 31.620 31.700 -0.546 0.000 0.978 440 F N 0.307 120.270 119.950 0.020 0.000 2.529 440 F HA 0.406 4.932 4.527 -0.001 0.000 0.320 440 F C 0.172 176.078 175.800 0.177 0.000 1.118 440 F CA -0.372 57.652 58.000 0.039 0.000 0.915 440 F CB 2.124 41.139 39.000 0.025 0.000 1.161 440 F HN 0.189 nan 8.300 nan 0.000 0.445 441 Q N 5.541 125.318 119.800 -0.038 0.000 2.348 441 Q HA 0.679 5.018 4.340 -0.001 0.000 0.271 441 Q C -1.466 174.312 176.000 -0.371 0.000 1.067 441 Q CA -0.975 54.697 55.803 -0.218 0.000 0.839 441 Q CB 2.465 30.824 28.738 -0.630 0.000 1.354 441 Q HN 0.803 nan 8.270 nan 0.000 0.447 442 M N 2.483 121.925 119.600 -0.264 0.000 2.365 442 M HA 0.429 4.908 4.480 -0.001 0.000 0.287 442 M C -2.327 174.098 176.300 0.209 0.000 1.154 442 M CA -0.493 54.662 55.300 -0.241 0.000 0.941 442 M CB 1.531 33.673 32.600 -0.764 0.000 1.704 442 M HN 0.660 nan 8.290 nan 0.000 0.479 443 W N 4.797 126.157 121.300 0.099 0.000 2.632 443 W HA 0.654 5.313 4.660 -0.001 0.000 0.328 443 W C -0.782 175.848 176.519 0.185 0.000 1.044 443 W CA -1.018 56.432 57.345 0.175 0.000 1.225 443 W CB 1.487 31.141 29.460 0.324 0.000 1.396 443 W HN 0.665 nan 8.180 nan 0.000 0.499 444 M N 3.158 122.991 119.600 0.389 0.000 2.326 444 M HA 0.466 4.945 4.480 -0.001 0.000 0.306 444 M C -0.093 176.343 176.300 0.227 0.000 1.054 444 M CA -0.693 54.824 55.300 0.362 0.000 0.922 444 M CB 2.039 34.934 32.600 0.491 0.000 1.632 444 M HN 0.465 nan 8.290 nan 0.000 0.436 445 R N 2.518 123.148 120.500 0.218 0.000 2.543 445 R HA 0.328 4.667 4.340 -0.001 0.000 0.277 445 R C -1.129 175.217 176.300 0.078 0.000 1.074 445 R CA 0.205 56.350 56.100 0.075 0.000 1.076 445 R CB 0.511 30.889 30.300 0.131 0.000 0.993 445 R HN 0.820 nan 8.270 nan 0.000 0.459 446 H N 1.345 120.331 119.070 -0.140 0.000 2.961 446 H HA 0.521 5.076 4.556 -0.001 0.000 0.371 446 H C -2.667 172.605 175.328 -0.092 0.000 1.190 446 H CA -1.985 53.977 56.048 -0.144 0.000 1.138 446 H CB 0.978 30.548 29.762 -0.321 0.000 1.816 446 H HN 0.380 nan 8.280 nan 0.000 0.551 447 P HA 0.000 nan 4.420 nan 0.000 0.216 447 P CA 0.000 63.118 63.100 0.029 0.000 0.800 447 P CB 0.000 31.741 31.700 0.068 0.000 0.726