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 1bhy_1_A DATA FIRST_RESID 117 DATA SEQUENCE GSADAEYDVV VLGGGPGGYS AAFAAADEGL KVAIVERYKT LGGVcLNVGc DATA SEQUENCE IPSKALLHNA AVIDEVRHLA ANGIKYPEPE LDIDMLRAYK DGVVSRLTGG DATA SEQUENCE LAGMAKSRKV DVIQGDGQFL DPHHLEVSLT AGDAYEQAAP TGEKKIVAFK DATA SEQUENCE NCIIAAGSRV TKLPFIPEDP RIIDSSGALA LKEVPGKLLI IGGGIIGLEM DATA SEQUENCE GTVYSTLGSR LDVVEMMDGL MQGADRDLVK VWQKQNEYRF DNIMVNTKTV DATA SEQUENCE AVEPKEDGVY VTFEGANAPK EPQRYDAVLV AAGRAPNGKL ISAEKAGVAV DATA SEQUENCE TDRGFIEVDK QMRTNVPHIY AIGDIVGQPM LAHKAVHEGH VAAENCAGHK DATA SEQUENCE AYFDARVIPG VAYTSPEVAW VGETELSAKA SARKITKANF PWAASGRAIA DATA SEQUENCE NGCDKPFTKL IFDAETGRII GGGIVGPNGG DMIGEVYLAI EMGCDAADIG DATA SEQUENCE KTIHPHPTLG ESIGMAAEVA LGTCTDLPPQ KK 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 117 G HA2 0.000 nan 3.960 nan 0.000 0.244 117 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 117 G C 0.000 174.893 174.900 -0.012 0.000 0.946 117 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 118 S N 0.643 116.338 115.700 -0.009 0.000 7.341 118 S HA 0.558 5.028 4.470 0.000 0.000 0.045 118 S C -0.427 174.173 174.600 -0.001 0.000 1.523 118 S CA 1.352 59.548 58.200 -0.006 0.000 0.959 118 S CB -0.695 62.500 63.200 -0.009 0.000 0.929 118 S HN 2.496 nan 8.310 nan 0.000 0.540 119 A N 1.768 124.588 122.820 0.000 0.000 2.684 119 A HA 0.688 5.008 4.320 0.000 0.000 0.289 119 A C -1.499 176.094 177.584 0.015 0.000 1.139 119 A CA -0.218 51.825 52.037 0.011 0.000 0.793 119 A CB 0.866 19.875 19.000 0.014 0.000 1.334 119 A HN 0.441 nan 8.150 nan 0.000 0.408 120 D N 0.761 121.173 120.400 0.020 0.000 2.753 120 D HA 0.744 5.384 4.640 0.000 0.000 0.224 120 D C -0.979 175.340 176.300 0.032 0.000 1.213 120 D CA 0.116 54.133 54.000 0.029 0.000 0.833 120 D CB 2.524 43.326 40.800 0.004 0.000 1.607 120 D HN 0.913 nan 8.370 nan 0.000 0.463 121 A N 1.937 124.793 122.820 0.060 0.000 2.547 121 A HA 0.540 4.860 4.320 0.000 0.000 0.297 121 A C -1.243 176.328 177.584 -0.023 0.000 1.056 121 A CA -0.662 51.367 52.037 -0.013 0.000 0.688 121 A CB 2.023 21.054 19.000 0.052 0.000 1.282 121 A HN 0.439 nan 8.150 nan 0.000 0.400 122 E N 0.722 120.790 120.200 -0.219 0.000 2.171 122 E HA 0.717 5.067 4.350 0.000 0.000 0.271 122 E C -1.873 174.516 176.600 -0.352 0.000 0.916 122 E CA -0.134 56.177 56.400 -0.148 0.000 0.774 122 E CB 0.816 30.459 29.700 -0.095 0.000 1.128 122 E HN 0.491 nan 8.360 nan 0.000 0.403 123 Y N 2.085 122.454 120.300 0.115 0.000 2.562 123 Y HA 0.235 4.785 4.550 0.000 0.000 0.345 123 Y C 0.634 176.623 175.900 0.148 0.000 1.045 123 Y CA -0.977 57.193 58.100 0.117 0.000 1.028 123 Y CB 1.785 40.317 38.460 0.120 0.000 1.297 123 Y HN 0.495 nan 8.280 nan 0.000 0.463 124 D N 0.528 121.100 120.400 0.287 0.000 2.078 124 D HA -0.038 4.602 4.640 0.000 0.000 0.193 124 D C -0.133 176.303 176.300 0.226 0.000 0.990 124 D CA 1.804 55.929 54.000 0.209 0.000 0.827 124 D CB 0.219 41.109 40.800 0.150 0.000 0.975 124 D HN 0.161 nan 8.370 nan 0.000 0.451 125 V N 0.388 120.418 119.914 0.193 0.000 2.709 125 V HA 0.458 4.578 4.120 0.000 0.000 0.308 125 V C -0.241 175.870 176.094 0.028 0.000 1.062 125 V CA -0.892 61.471 62.300 0.104 0.000 0.901 125 V CB 2.787 34.635 31.823 0.041 0.000 1.003 125 V HN -0.250 nan 8.190 nan 0.000 0.425 126 V N 4.461 124.345 119.914 -0.050 0.000 2.443 126 V HA 0.470 4.590 4.120 0.000 0.000 0.293 126 V C -0.358 175.622 176.094 -0.191 0.000 1.021 126 V CA -0.568 61.645 62.300 -0.146 0.000 0.848 126 V CB 2.021 33.814 31.823 -0.049 0.000 0.998 126 V HN 0.807 nan 8.190 nan 0.000 0.424 127 V N 7.583 127.398 119.914 -0.166 0.000 2.370 127 V HA 0.597 4.717 4.120 0.000 0.000 0.279 127 V C -0.450 175.553 176.094 -0.152 0.000 1.029 127 V CA -0.571 61.641 62.300 -0.146 0.000 0.870 127 V CB 1.446 33.197 31.823 -0.119 0.000 0.984 127 V HN 0.745 nan 8.190 nan 0.000 0.451 128 L N 8.013 129.138 121.223 -0.164 0.000 2.356 128 L HA 0.851 5.191 4.340 0.000 0.000 0.282 128 L C 0.403 177.193 176.870 -0.132 0.000 1.132 128 L CA 1.233 55.968 54.840 -0.174 0.000 0.923 128 L CB -0.324 41.598 42.059 -0.228 0.000 1.278 128 L HN 1.324 nan 8.230 nan 0.000 0.436 129 G N 2.562 111.293 108.800 -0.115 0.000 2.653 129 G HA2 0.256 4.217 3.960 0.000 0.000 0.656 129 G HA3 0.256 4.217 3.960 0.000 0.000 0.656 129 G C -0.053 174.817 174.900 -0.050 0.000 1.419 129 G CA -0.496 44.555 45.100 -0.081 0.000 0.862 129 G HN 0.869 nan 8.290 nan 0.000 0.639 130 G N 0.195 108.992 108.800 -0.005 0.000 3.774 130 G HA2 0.655 4.615 3.960 0.000 0.000 0.287 130 G HA3 0.655 4.615 3.960 0.000 0.000 0.287 130 G C 0.987 175.946 174.900 0.098 0.000 1.030 130 G CA 1.058 46.176 45.100 0.030 0.000 0.824 130 G HN 1.362 nan 8.290 nan 0.000 0.518 131 G N 0.946 109.791 108.800 0.076 0.000 2.527 131 G HA2 0.309 4.269 3.960 0.000 0.000 0.279 131 G HA3 0.309 4.269 3.960 0.000 0.000 0.279 131 G C -0.772 174.217 174.900 0.148 0.000 1.374 131 G CA -0.476 44.680 45.100 0.093 0.000 1.053 131 G HN 0.019 nan 8.290 nan 0.000 0.539 132 P HA -0.062 nan 4.420 nan 0.000 0.215 132 P C 1.994 179.091 177.300 -0.337 0.000 1.153 132 P CA 1.750 64.794 63.100 -0.093 0.000 0.853 132 P CB -0.116 31.552 31.700 -0.053 0.000 0.788 133 G N 0.053 108.738 108.800 -0.192 0.000 2.666 133 G HA2 -0.232 3.729 3.960 0.000 0.000 0.215 133 G HA3 -0.232 3.729 3.960 0.000 0.000 0.215 133 G C 1.870 176.604 174.900 -0.277 0.000 1.294 133 G CA 1.146 46.118 45.100 -0.214 0.000 0.811 133 G HN 0.327 nan 8.290 nan 0.000 0.594 134 G N 0.559 109.244 108.800 -0.192 0.000 2.574 134 G HA2 -0.347 3.613 3.960 0.000 0.000 0.220 134 G HA3 -0.347 3.613 3.960 0.000 0.000 0.220 134 G C 1.757 176.520 174.900 -0.229 0.000 1.173 134 G CA 1.776 46.773 45.100 -0.171 0.000 0.772 134 G HN 0.765 nan 8.290 nan 0.000 0.585 135 Y N 0.799 120.900 120.300 -0.331 0.000 2.516 135 Y HA 0.247 4.797 4.550 0.000 0.000 0.291 135 Y C 2.615 178.057 175.900 -0.763 0.000 1.131 135 Y CA 0.822 58.547 58.100 -0.626 0.000 1.281 135 Y CB -0.360 37.709 38.460 -0.650 0.000 1.013 135 Y HN 0.151 nan 8.280 nan 0.000 0.554 136 S N 1.089 116.123 115.700 -1.110 0.000 2.345 136 S HA -0.048 4.422 4.470 0.000 0.000 0.219 136 S C 2.411 176.699 174.600 -0.520 0.000 1.031 136 S CA 1.032 58.750 58.200 -0.804 0.000 0.984 136 S CB -0.874 61.966 63.200 -0.599 0.000 0.874 136 S HN 0.678 nan 8.310 nan 0.000 0.451 137 A N 2.176 124.759 122.820 -0.394 0.000 1.859 137 A HA -0.060 4.260 4.320 0.000 0.000 0.217 137 A C 2.405 179.867 177.584 -0.203 0.000 1.198 137 A CA 2.114 53.981 52.037 -0.283 0.000 0.629 137 A CB -1.451 17.417 19.000 -0.219 0.000 0.830 137 A HN 0.532 nan 8.150 nan 0.000 0.446 138 A N -1.030 121.698 122.820 -0.153 0.000 1.873 138 A HA -0.115 4.205 4.320 0.000 0.000 0.218 138 A C 1.925 179.610 177.584 0.169 0.000 1.193 138 A CA 1.962 53.999 52.037 -0.000 0.000 0.629 138 A CB -0.857 18.167 19.000 0.040 0.000 0.826 138 A HN 0.491 nan 8.150 nan 0.000 0.447 139 F N -0.124 119.770 119.950 -0.093 0.000 2.365 139 F HA 0.047 4.574 4.527 0.000 0.000 0.300 139 F C 2.702 178.422 175.800 -0.132 0.000 1.090 139 F CA 0.004 57.961 58.000 -0.073 0.000 1.408 139 F CB -1.258 37.731 39.000 -0.019 0.000 1.060 139 F HN 0.306 nan 8.300 nan 0.000 0.534 140 A N 0.310 123.102 122.820 -0.047 0.000 1.841 140 A HA 0.025 4.345 4.320 0.000 0.000 0.214 140 A C 2.539 180.072 177.584 -0.086 0.000 1.195 140 A CA 1.752 53.692 52.037 -0.162 0.000 0.611 140 A CB -1.263 17.508 19.000 -0.381 0.000 0.835 140 A HN 0.242 nan 8.150 nan 0.000 0.443 141 A N 0.029 122.796 122.820 -0.088 0.000 1.892 141 A HA 0.039 4.359 4.320 0.000 0.000 0.218 141 A C 2.539 180.107 177.584 -0.027 0.000 1.188 141 A CA 2.638 54.634 52.037 -0.068 0.000 0.631 141 A CB -1.221 17.744 19.000 -0.058 0.000 0.822 141 A HN 1.179 nan 8.150 nan 0.000 0.447 142 A N -0.266 122.555 122.820 0.003 0.000 1.883 142 A HA -0.249 4.071 4.320 0.000 0.000 0.217 142 A C 1.827 179.409 177.584 -0.004 0.000 1.186 142 A CA 2.154 54.198 52.037 0.012 0.000 0.624 142 A CB -0.778 18.236 19.000 0.023 0.000 0.822 142 A HN 0.461 nan 8.150 nan 0.000 0.444 143 D N -0.177 120.219 120.400 -0.007 0.000 2.182 143 D HA -0.099 4.541 4.640 0.000 0.000 0.201 143 D C 1.490 177.791 176.300 0.002 0.000 0.986 143 D CA 0.977 54.973 54.000 -0.005 0.000 0.847 143 D CB -0.186 40.613 40.800 -0.001 0.000 0.942 143 D HN 0.398 nan 8.370 nan 0.000 0.467 144 E N -0.401 119.793 120.200 -0.010 0.000 2.526 144 E HA 0.065 4.415 4.350 0.000 0.000 0.198 144 E C 1.470 178.070 176.600 -0.000 0.000 1.091 144 E CA 0.609 57.004 56.400 -0.010 0.000 0.880 144 E CB -0.074 29.579 29.700 -0.079 0.000 0.873 144 E HN 0.364 nan 8.360 nan 0.000 0.527 145 G N 0.477 109.280 108.800 0.005 0.000 2.176 145 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 145 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 145 G C 0.112 175.022 174.900 0.018 0.000 0.979 145 G CA 0.048 45.156 45.100 0.013 0.000 0.641 145 G HN 0.170 nan 8.290 nan 0.000 0.530 146 L N 0.588 121.819 121.223 0.014 0.000 2.417 146 L HA 0.483 4.824 4.340 0.000 0.000 0.268 146 L C 0.903 177.812 176.870 0.065 0.000 1.158 146 L CA -0.369 54.492 54.840 0.034 0.000 0.819 146 L CB 1.203 43.277 42.059 0.025 0.000 1.112 146 L HN 0.243 nan 8.230 nan 0.000 0.458 147 K N 2.179 122.641 120.400 0.104 0.000 2.267 147 K HA 0.516 4.836 4.320 0.000 0.000 0.282 147 K C -1.266 175.487 176.600 0.255 0.000 1.078 147 K CA -0.302 56.087 56.287 0.171 0.000 0.903 147 K CB 0.507 33.105 32.500 0.163 0.000 1.111 147 K HN 0.407 nan 8.250 nan 0.000 0.475 148 V N 2.119 122.141 119.914 0.180 0.000 2.960 148 V HA 0.798 4.918 4.120 0.000 0.000 0.315 148 V C -0.595 175.369 176.094 -0.216 0.000 1.087 148 V CA -1.082 61.236 62.300 0.031 0.000 0.982 148 V CB 1.708 33.539 31.823 0.014 0.000 1.039 148 V HN 0.882 nan 8.190 nan 0.000 0.437 149 A N 2.873 125.420 122.820 -0.455 0.000 2.449 149 A HA 0.893 5.213 4.320 0.000 0.000 0.302 149 A C -1.140 176.268 177.584 -0.293 0.000 1.048 149 A CA -0.540 51.142 52.037 -0.592 0.000 0.708 149 A CB 1.287 19.439 19.000 -1.413 0.000 1.274 149 A HN 0.721 nan 8.150 nan 0.000 0.410 150 I N 1.956 122.426 120.570 -0.166 0.000 2.354 150 I HA 0.393 4.563 4.170 0.000 0.000 0.292 150 I C -0.701 175.350 176.117 -0.110 0.000 0.989 150 I CA -0.920 60.319 61.300 -0.102 0.000 1.188 150 I CB 1.792 39.777 38.000 -0.026 0.000 1.342 150 I HN 0.261 nan 8.210 nan 0.000 0.457 151 V N 5.406 125.246 119.914 -0.123 0.000 2.328 151 V HA 0.313 4.433 4.120 0.000 0.000 0.278 151 V C -0.232 175.789 176.094 -0.121 0.000 1.021 151 V CA -0.321 61.907 62.300 -0.119 0.000 0.838 151 V CB 1.237 32.979 31.823 -0.135 0.000 0.999 151 V HN 0.655 nan 8.190 nan 0.000 0.447 152 E N 4.315 124.449 120.200 -0.111 0.000 2.218 152 E HA 0.371 4.721 4.350 0.000 0.000 0.263 152 E C 0.910 177.396 176.600 -0.190 0.000 0.879 152 E CA -0.752 55.571 56.400 -0.128 0.000 0.762 152 E CB 1.316 30.986 29.700 -0.051 0.000 1.166 152 E HN 0.583 nan 8.360 nan 0.000 0.415 153 R N 2.668 122.961 120.500 -0.346 0.000 2.316 153 R HA 0.039 4.379 4.340 0.000 0.000 0.202 153 R C -0.308 175.707 176.300 -0.476 0.000 1.029 153 R CA 0.672 56.506 56.100 -0.444 0.000 1.018 153 R CB -0.143 29.791 30.300 -0.611 0.000 0.888 153 R HN 0.278 nan 8.270 nan 0.000 0.471 154 Y N 0.923 121.144 120.300 -0.133 0.000 2.730 154 Y HA 0.260 4.810 4.550 0.000 0.000 0.325 154 Y C 1.165 177.032 175.900 -0.054 0.000 1.132 154 Y CA -1.919 56.092 58.100 -0.148 0.000 1.206 154 Y CB 1.048 39.325 38.460 -0.305 0.000 1.390 154 Y HN -0.185 nan 8.280 nan 0.000 0.555 155 K N -0.737 119.764 120.400 0.168 0.000 2.361 155 K HA 0.150 4.470 4.320 0.000 0.000 0.194 155 K C -0.404 176.253 176.600 0.095 0.000 1.032 155 K CA 0.401 56.743 56.287 0.091 0.000 1.048 155 K CB -0.020 32.516 32.500 0.060 0.000 0.842 155 K HN 0.600 nan 8.250 nan 0.000 0.526 156 T N 0.074 114.724 114.554 0.160 0.000 2.829 156 T HA 0.455 4.805 4.350 0.000 0.000 0.282 156 T C 0.175 174.955 174.700 0.132 0.000 0.990 156 T CA -1.006 61.168 62.100 0.123 0.000 1.028 156 T CB 1.609 70.550 68.868 0.121 0.000 0.951 156 T HN 0.035 nan 8.240 nan 0.000 0.460 157 L N 1.768 123.004 121.223 0.022 0.000 2.479 157 L HA 0.611 4.951 4.340 0.000 0.000 0.249 157 L C 1.665 178.466 176.870 -0.116 0.000 1.178 157 L CA 0.089 54.907 54.840 -0.037 0.000 0.811 157 L CB 0.552 42.536 42.059 -0.125 0.000 1.187 157 L HN 1.089 nan 8.230 nan 0.000 0.480 158 G N -0.525 108.193 108.800 -0.137 0.000 2.253 158 G HA2 -0.031 3.929 3.960 0.000 0.000 0.209 158 G HA3 -0.031 3.929 3.960 0.000 0.000 0.209 158 G C 0.617 175.489 174.900 -0.048 0.000 0.997 158 G CA -0.078 44.933 45.100 -0.147 0.000 0.640 158 G HN 1.392 nan 8.290 nan 0.000 0.496 159 G N -0.934 107.872 108.800 0.010 0.000 2.598 159 G HA2 -0.061 3.900 3.960 0.000 0.000 0.269 159 G HA3 -0.061 3.900 3.960 0.000 0.000 0.269 159 G C 1.206 175.969 174.900 -0.228 0.000 1.289 159 G CA 1.362 46.500 45.100 0.063 0.000 0.926 159 G HN 1.317 nan 8.290 nan 0.000 0.567 160 V N 0.164 120.031 119.914 -0.077 0.000 2.255 160 V HA -0.295 3.825 4.120 0.000 0.000 0.247 160 V C 3.226 179.203 176.094 -0.195 0.000 1.051 160 V CA 3.210 65.421 62.300 -0.149 0.000 1.018 160 V CB -1.342 30.486 31.823 0.009 0.000 0.641 160 V HN 1.230 nan 8.190 nan 0.000 0.445 161 c N 0.031 118.564 118.600 -0.112 0.000 2.349 161 c HA -0.229 4.341 4.570 0.000 0.000 0.274 161 c C 2.654 176.658 174.090 -0.144 0.000 1.178 161 c CA 2.004 58.272 56.329 -0.102 0.000 1.769 161 c CB -1.095 41.379 42.510 -0.060 0.000 2.047 161 c HN 0.610 nan 8.230 nan 0.000 0.448 162 L N 1.724 122.848 121.223 -0.166 0.000 2.072 162 L HA 0.022 4.362 4.340 0.000 0.000 0.205 162 L C 2.186 178.916 176.870 -0.233 0.000 1.079 162 L CA 2.119 56.852 54.840 -0.178 0.000 0.752 162 L CB -1.280 40.679 42.059 -0.168 0.000 0.906 162 L HN 0.455 nan 8.230 nan 0.000 0.436 163 N N -0.406 118.075 118.700 -0.365 0.000 2.278 163 N HA 0.021 4.761 4.740 0.000 0.000 0.181 163 N C 0.786 176.072 175.510 -0.374 0.000 1.023 163 N CA 1.684 54.454 53.050 -0.466 0.000 0.862 163 N CB 0.478 38.315 38.487 -1.083 0.000 1.003 163 N HN 0.389 nan 8.380 nan 0.000 0.431 164 V N -2.797 116.909 119.914 -0.347 0.000 2.872 164 V HA 0.680 4.800 4.120 0.000 0.000 0.367 164 V C 0.432 176.465 176.094 -0.102 0.000 1.343 164 V CA -0.340 61.864 62.300 -0.160 0.000 1.219 164 V CB 0.568 32.341 31.823 -0.084 0.000 1.308 164 V HN 0.211 nan 8.190 nan 0.000 0.610 165 G N -0.650 108.078 108.800 -0.120 0.000 3.551 165 G HA2 0.163 4.123 3.960 0.000 0.000 0.174 165 G HA3 0.163 4.123 3.960 0.000 0.000 0.174 165 G C 0.854 175.704 174.900 -0.083 0.000 1.280 165 G CA 0.744 45.798 45.100 -0.078 0.000 1.236 165 G HN 0.194 nan 8.290 nan 0.000 0.731 166 c N 0.733 119.279 118.600 -0.090 0.000 2.299 166 c HA -0.167 4.403 4.570 0.000 0.000 0.274 166 c C 2.792 176.801 174.090 -0.135 0.000 1.152 166 c CA 1.507 57.767 56.329 -0.116 0.000 1.787 166 c CB -1.441 41.002 42.510 -0.112 0.000 1.958 166 c HN 0.470 nan 8.230 nan 0.000 0.424 167 I N 1.939 122.432 120.570 -0.130 0.000 2.163 167 I HA -0.144 4.026 4.170 0.000 0.000 0.243 167 I C -0.114 175.929 176.117 -0.125 0.000 1.085 167 I CA 2.089 63.310 61.300 -0.132 0.000 1.347 167 I CB -1.455 36.466 38.000 -0.132 0.000 1.044 167 I HN 0.364 nan 8.210 nan 0.000 0.408 168 P HA -0.129 nan 4.420 nan 0.000 0.216 168 P C 1.796 179.064 177.300 -0.053 0.000 1.153 168 P CA 2.038 65.075 63.100 -0.105 0.000 0.844 168 P CB -0.229 31.411 31.700 -0.100 0.000 0.787 169 S N 0.457 116.130 115.700 -0.046 0.000 2.359 169 S HA -0.182 4.288 4.470 0.000 0.000 0.224 169 S C 2.085 176.687 174.600 0.002 0.000 1.035 169 S CA 1.451 59.646 58.200 -0.007 0.000 1.018 169 S CB -1.108 62.093 63.200 0.002 0.000 0.876 169 S HN 0.003 nan 8.310 nan 0.000 0.448 170 K N 1.693 122.064 120.400 -0.048 0.000 2.211 170 K HA 0.311 4.631 4.320 0.000 0.000 0.203 170 K C 2.287 178.917 176.600 0.049 0.000 1.050 170 K CA 0.950 57.214 56.287 -0.038 0.000 0.945 170 K CB -0.710 31.686 32.500 -0.175 0.000 0.732 170 K HN 0.510 nan 8.250 nan 0.000 0.451 171 A N 0.147 122.997 122.820 0.050 0.000 1.930 171 A HA -0.118 4.202 4.320 0.000 0.000 0.217 171 A C 1.857 179.641 177.584 0.333 0.000 1.175 171 A CA 1.145 53.293 52.037 0.185 0.000 0.627 171 A CB -0.398 18.577 19.000 -0.041 0.000 0.815 171 A HN 0.145 nan 8.150 nan 0.000 0.443 172 L N -0.921 120.414 121.223 0.188 0.000 2.044 172 L HA -0.047 4.293 4.340 0.000 0.000 0.205 172 L C 2.253 179.182 176.870 0.099 0.000 1.075 172 L CA 1.197 56.118 54.840 0.135 0.000 0.747 172 L CB -0.892 41.198 42.059 0.051 0.000 0.903 172 L HN 0.249 nan 8.230 nan 0.000 0.435 173 L N -0.831 120.455 121.223 0.106 0.000 2.191 173 L HA -0.241 4.099 4.340 0.000 0.000 0.212 173 L C 2.559 179.512 176.870 0.139 0.000 1.103 173 L CA 1.638 56.547 54.840 0.114 0.000 0.769 173 L CB -1.237 40.904 42.059 0.137 0.000 0.908 173 L HN 0.486 nan 8.230 nan 0.000 0.438 174 H N -1.072 118.039 119.070 0.068 0.000 2.436 174 H HA -0.062 4.494 4.556 0.000 0.000 0.294 174 H C 1.749 177.084 175.328 0.011 0.000 1.048 174 H CA 1.351 57.433 56.048 0.056 0.000 1.353 174 H CB 0.496 30.300 29.762 0.070 0.000 1.414 174 H HN 0.371 nan 8.280 nan 0.000 0.536 175 N N 0.445 119.124 118.700 -0.035 0.000 2.135 175 N HA -0.056 4.684 4.740 0.000 0.000 0.186 175 N C 2.194 177.612 175.510 -0.153 0.000 1.027 175 N CA 1.322 54.276 53.050 -0.160 0.000 0.849 175 N CB -0.212 38.191 38.487 -0.139 0.000 1.002 175 N HN 0.309 nan 8.380 nan 0.000 0.425 176 A N 1.122 123.893 122.820 -0.081 0.000 1.873 176 A HA -0.172 4.149 4.320 0.000 0.000 0.218 176 A C 2.309 179.849 177.584 -0.072 0.000 1.193 176 A CA 2.172 54.169 52.037 -0.067 0.000 0.629 176 A CB -1.362 17.622 19.000 -0.027 0.000 0.826 176 A HN 0.341 nan 8.150 nan 0.000 0.447 177 A N -0.663 122.121 122.820 -0.060 0.000 1.892 177 A HA -0.101 4.219 4.320 0.000 0.000 0.218 177 A C 2.242 179.764 177.584 -0.103 0.000 1.188 177 A CA 2.248 54.260 52.037 -0.043 0.000 0.631 177 A CB -1.171 17.823 19.000 -0.010 0.000 0.822 177 A HN 0.605 nan 8.150 nan 0.000 0.447 178 V N 1.389 121.171 119.914 -0.220 0.000 2.407 178 V HA -0.274 3.846 4.120 0.000 0.000 0.248 178 V C 2.512 178.505 176.094 -0.170 0.000 1.055 178 V CA 1.817 63.992 62.300 -0.208 0.000 1.049 178 V CB -1.102 30.554 31.823 -0.279 0.000 0.662 178 V HN 0.783 nan 8.190 nan 0.000 0.455 179 I N -0.938 119.535 120.570 -0.162 0.000 2.353 179 I HA -0.149 4.021 4.170 0.000 0.000 0.248 179 I C 2.038 178.073 176.117 -0.136 0.000 1.119 179 I CA 1.959 63.166 61.300 -0.155 0.000 1.417 179 I CB -0.800 37.118 38.000 -0.138 0.000 1.078 179 I HN 0.187 nan 8.210 nan 0.000 0.421 180 D N 1.484 121.824 120.400 -0.100 0.000 2.178 180 D HA -0.178 4.462 4.640 0.000 0.000 0.201 180 D C 2.127 178.327 176.300 -0.167 0.000 0.980 180 D CA 1.189 55.116 54.000 -0.121 0.000 0.842 180 D CB -0.175 40.620 40.800 -0.009 0.000 0.948 180 D HN 0.559 nan 8.370 nan 0.000 0.472 181 E N 0.221 120.393 120.200 -0.046 0.000 2.152 181 E HA -0.105 4.245 4.350 0.000 0.000 0.192 181 E C 2.249 178.836 176.600 -0.022 0.000 0.983 181 E CA 0.560 56.989 56.400 0.047 0.000 0.818 181 E CB 0.300 30.037 29.700 0.062 0.000 0.758 181 E HN 0.229 nan 8.360 nan 0.000 0.467 182 V N -0.592 119.257 119.914 -0.108 0.000 2.626 182 V HA -0.172 3.948 4.120 0.000 0.000 0.252 182 V C 2.032 178.087 176.094 -0.065 0.000 1.067 182 V CA 1.151 63.390 62.300 -0.102 0.000 1.081 182 V CB -0.521 31.121 31.823 -0.302 0.000 0.686 182 V HN 0.123 nan 8.190 nan 0.000 0.468 183 R N -0.345 120.044 120.500 -0.184 0.000 2.073 183 R HA -0.105 4.236 4.340 0.000 0.000 0.234 183 R C 2.324 178.511 176.300 -0.189 0.000 1.134 183 R CA 1.919 57.881 56.100 -0.230 0.000 0.952 183 R CB -0.864 29.207 30.300 -0.382 0.000 0.850 183 R HN 0.647 nan 8.270 nan 0.000 0.433 184 H N 0.923 119.993 119.070 -0.001 0.000 2.293 184 H HA -0.057 4.499 4.556 0.000 0.000 0.300 184 H C 2.143 177.485 175.328 0.022 0.000 1.082 184 H CA 0.945 56.995 56.048 0.003 0.000 1.308 184 H CB -0.449 29.314 29.762 0.003 0.000 1.375 184 H HN 0.001 nan 8.280 nan 0.000 0.495 185 L N 1.153 122.470 121.223 0.156 0.000 2.563 185 L HA -0.168 4.172 4.340 0.000 0.000 0.230 185 L C 2.464 179.392 176.870 0.097 0.000 1.162 185 L CA 1.090 56.004 54.840 0.123 0.000 0.812 185 L CB -0.812 41.334 42.059 0.145 0.000 0.935 185 L HN 0.247 nan 8.230 nan 0.000 0.451 186 A N -0.564 122.309 122.820 0.087 0.000 1.858 186 A HA -0.171 4.149 4.320 0.000 0.000 0.216 186 A C 2.490 180.097 177.584 0.038 0.000 1.190 186 A CA 1.624 53.694 52.037 0.055 0.000 0.617 186 A CB -0.889 18.137 19.000 0.043 0.000 0.827 186 A HN 0.393 nan 8.150 nan 0.000 0.443 187 A N 0.176 123.026 122.820 0.050 0.000 2.131 187 A HA -0.184 4.136 4.320 0.000 0.000 0.220 187 A C 1.431 179.034 177.584 0.032 0.000 1.158 187 A CA 1.512 53.572 52.037 0.038 0.000 0.665 187 A CB -0.884 18.142 19.000 0.044 0.000 0.795 187 A HN 0.767 nan 8.150 nan 0.000 0.460 188 N N -0.770 117.954 118.700 0.040 0.000 2.295 188 N HA 0.349 5.089 4.740 0.000 0.000 0.221 188 N C 0.749 176.270 175.510 0.019 0.000 1.129 188 N CA 0.242 53.310 53.050 0.029 0.000 0.836 188 N CB 0.305 38.813 38.487 0.035 0.000 1.040 188 N HN 0.514 nan 8.380 nan 0.000 0.494 189 G N 1.355 110.163 108.800 0.014 0.000 2.176 189 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 189 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 189 G C -0.090 174.802 174.900 -0.013 0.000 1.024 189 G CA -0.132 44.966 45.100 -0.003 0.000 0.755 189 G HN 0.363 nan 8.290 nan 0.000 0.507 190 I N 0.247 120.818 120.570 0.003 0.000 2.354 190 I HA 0.386 4.557 4.170 0.000 0.000 0.286 190 I C -0.027 176.063 176.117 -0.044 0.000 1.007 190 I CA -0.632 60.655 61.300 -0.022 0.000 1.167 190 I CB 1.461 39.483 38.000 0.037 0.000 1.320 190 I HN -0.036 nan 8.210 nan 0.000 0.458 191 K N 6.218 126.514 120.400 -0.173 0.000 2.274 191 K HA 0.603 4.923 4.320 0.000 0.000 0.262 191 K C -1.563 174.853 176.600 -0.306 0.000 0.961 191 K CA -0.445 55.755 56.287 -0.146 0.000 0.833 191 K CB 1.571 34.017 32.500 -0.091 0.000 1.102 191 K HN 0.255 nan 8.250 nan 0.000 0.436 192 Y N 1.342 121.631 120.300 -0.019 0.000 2.536 192 Y HA 0.469 5.019 4.550 0.000 0.000 0.347 192 Y C -1.859 174.026 175.900 -0.025 0.000 1.000 192 Y CA -2.274 55.813 58.100 -0.022 0.000 1.051 192 Y CB 0.749 39.193 38.460 -0.027 0.000 1.259 192 Y HN 0.537 nan 8.280 nan 0.000 0.468 193 P HA 0.274 nan 4.420 nan 0.000 0.284 193 P C -0.689 176.649 177.300 0.064 0.000 1.292 193 P CA -0.792 62.353 63.100 0.076 0.000 0.800 193 P CB 0.832 32.562 31.700 0.050 0.000 1.188 194 E N 0.681 120.896 120.200 0.025 0.000 2.438 194 E HA 0.067 4.417 4.350 0.000 0.000 0.261 194 E C -1.762 174.837 176.600 -0.001 0.000 1.103 194 E CA -0.578 55.822 56.400 0.001 0.000 0.959 194 E CB -0.365 29.331 29.700 -0.006 0.000 0.958 194 E HN 0.432 nan 8.360 nan 0.000 0.447 195 P HA 0.191 nan 4.420 nan 0.000 0.279 195 P C -0.808 176.477 177.300 -0.025 0.000 1.252 195 P CA -0.337 62.742 63.100 -0.036 0.000 0.811 195 P CB 0.907 32.561 31.700 -0.078 0.000 1.035 196 E N 0.812 121.000 120.200 -0.020 0.000 2.229 196 E HA 0.265 4.615 4.350 0.000 0.000 0.283 196 E C -0.418 176.165 176.600 -0.028 0.000 1.030 196 E CA -0.537 55.854 56.400 -0.016 0.000 0.836 196 E CB 0.694 30.389 29.700 -0.009 0.000 1.068 196 E HN 0.370 nan 8.360 nan 0.000 0.401 197 L N 3.708 124.916 121.223 -0.026 0.000 2.261 197 L HA 0.162 4.502 4.340 0.000 0.000 0.289 197 L C -0.108 176.749 176.870 -0.022 0.000 1.059 197 L CA -0.356 54.465 54.840 -0.031 0.000 0.816 197 L CB 0.714 42.755 42.059 -0.030 0.000 1.191 197 L HN 0.424 nan 8.230 nan 0.000 0.431 198 D N 4.496 124.883 120.400 -0.022 0.000 2.467 198 D HA 0.075 4.715 4.640 0.000 0.000 0.220 198 D C 1.109 177.405 176.300 -0.007 0.000 1.103 198 D CA -0.483 53.511 54.000 -0.010 0.000 0.886 198 D CB 1.162 41.958 40.800 -0.007 0.000 1.025 198 D HN 0.392 nan 8.370 nan 0.000 0.514 199 I N 1.020 121.588 120.570 -0.004 0.000 2.676 199 I HA -0.094 4.076 4.170 0.000 0.000 0.259 199 I C 1.016 177.140 176.117 0.012 0.000 1.194 199 I CA 1.002 62.302 61.300 0.000 0.000 1.473 199 I CB -0.547 37.454 38.000 0.003 0.000 1.096 199 I HN 0.129 nan 8.210 nan 0.000 0.443 200 D N 1.596 122.003 120.400 0.013 0.000 2.117 200 D HA -0.179 4.461 4.640 0.000 0.000 0.197 200 D C 2.221 178.535 176.300 0.024 0.000 0.987 200 D CA 1.763 55.773 54.000 0.017 0.000 0.829 200 D CB -0.098 40.710 40.800 0.014 0.000 0.961 200 D HN 0.466 nan 8.370 nan 0.000 0.460 201 M N -0.218 119.395 119.600 0.022 0.000 2.349 201 M HA -0.039 4.441 4.480 0.000 0.000 0.266 201 M C 2.090 178.428 176.300 0.063 0.000 1.076 201 M CA 0.269 55.590 55.300 0.035 0.000 1.126 201 M CB 0.026 32.637 32.600 0.019 0.000 1.392 201 M HN -0.028 nan 8.290 nan 0.000 0.440 202 L N 0.965 122.215 121.223 0.045 0.000 1.961 202 L HA -0.171 4.169 4.340 0.000 0.000 0.210 202 L C 2.512 179.465 176.870 0.137 0.000 1.072 202 L CA 1.998 56.883 54.840 0.076 0.000 0.749 202 L CB -0.817 41.254 42.059 0.020 0.000 0.889 202 L HN 0.201 nan 8.230 nan 0.000 0.432 203 R N -0.687 119.853 120.500 0.067 0.000 2.133 203 R HA -0.271 4.069 4.340 0.000 0.000 0.245 203 R C 2.061 178.382 176.300 0.035 0.000 1.137 203 R CA 2.157 58.283 56.100 0.043 0.000 0.947 203 R CB -0.594 29.721 30.300 0.026 0.000 0.865 203 R HN 0.568 nan 8.270 nan 0.000 0.437 204 A N -0.515 122.334 122.820 0.047 0.000 2.014 204 A HA -0.168 4.152 4.320 0.000 0.000 0.218 204 A C 1.924 179.536 177.584 0.047 0.000 1.163 204 A CA 1.194 53.250 52.037 0.032 0.000 0.652 204 A CB -0.687 18.333 19.000 0.033 0.000 0.808 204 A HN 0.717 nan 8.150 nan 0.000 0.449 205 Y N 1.186 121.477 120.300 -0.015 0.000 2.200 205 Y HA -0.196 4.355 4.550 0.000 0.000 0.290 205 Y C 2.194 178.084 175.900 -0.018 0.000 1.137 205 Y CA 2.171 60.263 58.100 -0.014 0.000 1.163 205 Y CB -0.298 38.157 38.460 -0.010 0.000 0.988 205 Y HN 0.306 nan 8.280 nan 0.000 0.518 206 K N 0.403 120.607 120.400 -0.326 0.000 1.991 206 K HA -0.236 4.084 4.320 0.000 0.000 0.212 206 K C 1.580 177.999 176.600 -0.301 0.000 1.049 206 K CA 2.232 58.249 56.287 -0.450 0.000 0.932 206 K CB -0.592 31.817 32.500 -0.151 0.000 0.717 206 K HN 0.279 nan 8.250 nan 0.000 0.441 207 D N 0.349 120.656 120.400 -0.154 0.000 2.190 207 D HA -0.145 4.495 4.640 0.000 0.000 0.200 207 D C 1.906 178.129 176.300 -0.129 0.000 0.992 207 D CA 1.534 55.466 54.000 -0.113 0.000 0.854 207 D CB -0.516 40.248 40.800 -0.060 0.000 0.936 207 D HN 0.601 nan 8.370 nan 0.000 0.462 208 G N 0.705 109.417 108.800 -0.147 0.000 2.403 208 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 208 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 208 G C 1.857 176.663 174.900 -0.157 0.000 1.154 208 G CA 1.258 46.287 45.100 -0.120 0.000 0.784 208 G HN 0.363 nan 8.290 nan 0.000 0.538 209 V N -0.775 118.975 119.914 -0.274 0.000 2.270 209 V HA -0.125 3.995 4.120 0.000 0.000 0.245 209 V C 2.684 178.678 176.094 -0.166 0.000 1.043 209 V CA 1.576 63.739 62.300 -0.228 0.000 1.014 209 V CB -1.100 30.536 31.823 -0.311 0.000 0.645 209 V HN 0.124 nan 8.190 nan 0.000 0.447 210 V N 2.124 121.926 119.914 -0.186 0.000 2.252 210 V HA -0.284 3.836 4.120 0.000 0.000 0.249 210 V C 3.167 179.193 176.094 -0.114 0.000 1.056 210 V CA 2.991 65.202 62.300 -0.148 0.000 1.022 210 V CB -1.114 30.619 31.823 -0.149 0.000 0.641 210 V HN 0.859 nan 8.190 nan 0.000 0.445 211 S N 0.823 116.465 115.700 -0.097 0.000 2.402 211 S HA -0.273 4.197 4.470 0.000 0.000 0.229 211 S C 2.048 176.610 174.600 -0.063 0.000 1.021 211 S CA 1.581 59.739 58.200 -0.069 0.000 0.974 211 S CB -0.513 62.655 63.200 -0.054 0.000 0.800 211 S HN 0.607 nan 8.310 nan 0.000 0.484 212 R N 1.260 121.719 120.500 -0.068 0.000 2.094 212 R HA 0.009 4.349 4.340 0.000 0.000 0.239 212 R C 2.307 178.573 176.300 -0.056 0.000 1.137 212 R CA 1.841 57.908 56.100 -0.054 0.000 0.943 212 R CB -0.936 29.332 30.300 -0.053 0.000 0.850 212 R HN 0.489 nan 8.270 nan 0.000 0.433 213 L N 0.492 121.671 121.223 -0.073 0.000 1.970 213 L HA -0.201 4.139 4.340 0.000 0.000 0.212 213 L C 2.693 179.509 176.870 -0.090 0.000 1.071 213 L CA 2.274 57.066 54.840 -0.079 0.000 0.751 213 L CB -0.870 41.130 42.059 -0.098 0.000 0.889 213 L HN 0.597 nan 8.230 nan 0.000 0.432 214 T N -3.233 111.265 114.554 -0.094 0.000 2.759 214 T HA -0.139 4.211 4.350 0.000 0.000 0.269 214 T C 1.857 176.520 174.700 -0.062 0.000 1.042 214 T CA 1.072 63.117 62.100 -0.091 0.000 1.140 214 T CB -1.064 67.763 68.868 -0.068 0.000 0.864 214 T HN 0.436 nan 8.240 nan 0.000 0.455 215 G N 1.343 110.113 108.800 -0.049 0.000 2.418 215 G HA2 0.072 4.032 3.960 0.000 0.000 0.217 215 G HA3 0.072 4.032 3.960 0.000 0.000 0.217 215 G C 1.727 176.609 174.900 -0.031 0.000 1.158 215 G CA 0.655 45.735 45.100 -0.033 0.000 0.771 215 G HN 0.658 nan 8.290 nan 0.000 0.545 216 G N 0.614 109.392 108.800 -0.036 0.000 2.408 216 G HA2 -0.083 3.877 3.960 0.000 0.000 0.217 216 G HA3 -0.083 3.877 3.960 0.000 0.000 0.217 216 G C 1.719 176.612 174.900 -0.013 0.000 1.150 216 G CA 0.822 45.908 45.100 -0.024 0.000 0.776 216 G HN 0.312 nan 8.290 nan 0.000 0.542 217 L N 1.543 122.741 121.223 -0.043 0.000 1.971 217 L HA -0.048 4.292 4.340 0.000 0.000 0.215 217 L C 3.341 180.249 176.870 0.065 0.000 1.072 217 L CA 1.951 56.776 54.840 -0.025 0.000 0.758 217 L CB -1.072 40.849 42.059 -0.230 0.000 0.889 217 L HN 0.292 nan 8.230 nan 0.000 0.433 218 A N -0.514 122.311 122.820 0.007 0.000 1.881 218 A HA -0.288 4.032 4.320 0.000 0.000 0.219 218 A C 2.414 180.000 177.584 0.002 0.000 1.215 218 A CA 2.431 54.477 52.037 0.016 0.000 0.648 218 A CB -1.638 17.361 19.000 -0.002 0.000 0.832 218 A HN 0.498 nan 8.150 nan 0.000 0.455 219 G N -1.382 107.410 108.800 -0.013 0.000 2.440 219 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 219 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 219 G C 1.660 176.520 174.900 -0.065 0.000 1.154 219 G CA 1.269 46.351 45.100 -0.031 0.000 0.767 219 G HN 0.482 nan 8.290 nan 0.000 0.552 220 M N 0.586 120.147 119.600 -0.066 0.000 2.159 220 M HA -0.004 4.477 4.480 0.000 0.000 0.263 220 M C 3.028 179.067 176.300 -0.435 0.000 1.063 220 M CA 1.260 56.438 55.300 -0.203 0.000 1.110 220 M CB -0.154 32.382 32.600 -0.106 0.000 1.374 220 M HN 0.348 nan 8.290 nan 0.000 0.411 221 A N 0.204 122.864 122.820 -0.267 0.000 1.877 221 A HA -0.199 4.121 4.320 0.000 0.000 0.216 221 A C 2.139 179.633 177.584 -0.151 0.000 1.186 221 A CA 1.733 53.643 52.037 -0.211 0.000 0.620 221 A CB -0.622 18.436 19.000 0.096 0.000 0.822 221 A HN 0.384 nan 8.150 nan 0.000 0.443 222 K N -0.093 120.253 120.400 -0.090 0.000 1.987 222 K HA -0.203 4.117 4.320 0.000 0.000 0.216 222 K C 2.496 179.045 176.600 -0.085 0.000 1.051 222 K CA 1.934 58.184 56.287 -0.061 0.000 0.942 222 K CB -0.345 32.131 32.500 -0.040 0.000 0.722 222 K HN 0.526 nan 8.250 nan 0.000 0.444 223 S N 0.592 116.226 115.700 -0.111 0.000 2.387 223 S HA -0.167 4.303 4.470 0.000 0.000 0.230 223 S C 1.799 176.317 174.600 -0.137 0.000 1.035 223 S CA 1.295 59.428 58.200 -0.112 0.000 1.014 223 S CB -0.206 62.924 63.200 -0.116 0.000 0.836 223 S HN 0.322 nan 8.310 nan 0.000 0.466 224 R N 0.177 120.546 120.500 -0.218 0.000 2.313 224 R HA 0.193 4.533 4.340 0.000 0.000 0.199 224 R C 0.113 176.343 176.300 -0.116 0.000 0.958 224 R CA 0.240 56.212 56.100 -0.213 0.000 1.047 224 R CB -0.022 30.040 30.300 -0.397 0.000 0.955 224 R HN 0.297 nan 8.270 nan 0.000 0.481 225 K N -0.393 119.959 120.400 -0.081 0.000 3.069 225 K HA -0.142 4.178 4.320 0.000 0.000 0.267 225 K C -0.807 175.794 176.600 0.000 0.000 1.082 225 K CA 0.424 56.696 56.287 -0.025 0.000 0.782 225 K CB -1.408 31.088 32.500 -0.006 0.000 1.230 225 K HN -0.023 nan 8.250 nan 0.000 0.488 226 V N 0.993 120.896 119.914 -0.018 0.000 2.686 226 V HA 0.177 4.297 4.120 0.000 0.000 0.295 226 V C 0.479 176.592 176.094 0.032 0.000 1.057 226 V CA -0.575 61.739 62.300 0.024 0.000 1.012 226 V CB 1.536 33.398 31.823 0.066 0.000 1.006 226 V HN 0.128 nan 8.190 nan 0.000 0.477 227 D N 2.567 122.974 120.400 0.012 0.000 2.274 227 D HA 0.362 5.002 4.640 0.000 0.000 0.239 227 D C -0.355 175.935 176.300 -0.016 0.000 1.104 227 D CA -0.081 53.933 54.000 0.023 0.000 0.840 227 D CB 1.801 42.660 40.800 0.098 0.000 1.100 227 D HN 0.224 nan 8.370 nan 0.000 0.477 228 V N 3.742 123.663 119.914 0.013 0.000 2.461 228 V HA 0.266 4.386 4.120 0.000 0.000 0.275 228 V C 0.683 176.771 176.094 -0.010 0.000 1.047 228 V CA -0.503 61.797 62.300 0.001 0.000 0.955 228 V CB 0.887 32.724 31.823 0.023 0.000 0.988 228 V HN 0.384 nan 8.190 nan 0.000 0.471 229 I N 4.390 124.941 120.570 -0.031 0.000 2.330 229 I HA 0.306 4.476 4.170 0.000 0.000 0.289 229 I C 0.265 176.362 176.117 -0.033 0.000 1.001 229 I CA -0.155 61.133 61.300 -0.020 0.000 1.193 229 I CB 1.466 39.454 38.000 -0.020 0.000 1.345 229 I HN 0.667 nan 8.210 nan 0.000 0.461 230 Q N 6.087 125.873 119.800 -0.023 0.000 2.323 230 Q HA 0.583 4.923 4.340 0.000 0.000 0.257 230 Q C -0.419 175.548 176.000 -0.055 0.000 1.022 230 Q CA -0.268 55.512 55.803 -0.038 0.000 0.919 230 Q CB 0.887 29.615 28.738 -0.016 0.000 1.220 230 Q HN 0.882 nan 8.270 nan 0.000 0.427 231 G N 2.822 111.567 108.800 -0.091 0.000 2.411 231 G HA2 0.051 4.012 3.960 0.000 0.000 0.295 231 G HA3 0.051 4.012 3.960 0.000 0.000 0.295 231 G C -1.945 172.875 174.900 -0.134 0.000 1.542 231 G CA -0.807 44.238 45.100 -0.092 0.000 0.814 231 G HN 0.625 nan 8.290 nan 0.000 0.557 232 D N 0.395 120.716 120.400 -0.131 0.000 2.351 232 D HA 0.478 5.118 4.640 0.000 0.000 0.251 232 D C 0.586 176.805 176.300 -0.135 0.000 1.137 232 D CA 0.266 54.173 54.000 -0.155 0.000 0.879 232 D CB 1.483 42.200 40.800 -0.138 0.000 1.181 232 D HN 0.595 nan 8.370 nan 0.000 0.448 233 G N 2.253 110.953 108.800 -0.166 0.000 2.371 233 G HA2 0.455 4.415 3.960 0.000 0.000 0.326 233 G HA3 0.455 4.415 3.960 0.000 0.000 0.326 233 G C -0.829 173.939 174.900 -0.219 0.000 1.127 233 G CA -0.451 44.537 45.100 -0.187 0.000 0.885 233 G HN 0.488 nan 8.290 nan 0.000 0.477 234 Q N 0.202 119.880 119.800 -0.203 0.000 2.331 234 Q HA 0.518 4.858 4.340 0.000 0.000 0.272 234 Q C -1.265 174.640 176.000 -0.158 0.000 1.062 234 Q CA -0.671 55.034 55.803 -0.164 0.000 0.806 234 Q CB 1.861 30.558 28.738 -0.067 0.000 1.312 234 Q HN 0.425 nan 8.270 nan 0.000 0.431 235 F N 3.256 123.236 119.950 0.051 0.000 2.495 235 F HA 0.046 4.573 4.527 0.000 0.000 0.365 235 F C 0.900 176.752 175.800 0.087 0.000 1.090 235 F CA -0.070 57.985 58.000 0.092 0.000 1.235 235 F CB 0.554 39.598 39.000 0.073 0.000 1.119 235 F HN 0.591 nan 8.300 nan 0.000 0.562 236 L N 2.227 123.643 121.223 0.321 0.000 2.130 236 L HA 0.113 4.453 4.340 0.000 0.000 0.200 236 L C 0.063 177.054 176.870 0.201 0.000 1.075 236 L CA 1.496 56.465 54.840 0.213 0.000 0.768 236 L CB -0.641 41.543 42.059 0.209 0.000 0.933 236 L HN 0.783 nan 8.230 nan 0.000 0.451 237 D N -4.222 116.330 120.400 0.253 0.000 2.653 237 D HA 0.228 4.868 4.640 0.000 0.000 0.258 237 D C -2.414 173.983 176.300 0.162 0.000 1.252 237 D CA -1.299 52.812 54.000 0.184 0.000 0.777 237 D CB 0.236 41.147 40.800 0.185 0.000 1.339 237 D HN -0.269 nan 8.370 nan 0.000 0.422 238 P HA -0.215 nan 4.420 nan 0.000 0.224 238 P C 0.031 177.295 177.300 -0.061 0.000 1.138 238 P CA 1.324 64.451 63.100 0.046 0.000 0.780 238 P CB -0.053 31.738 31.700 0.151 0.000 0.755 239 H N -3.640 115.234 119.070 -0.327 0.000 3.182 239 H HA 0.209 4.765 4.556 0.000 0.000 0.254 239 H C -0.165 174.111 175.328 -1.753 0.000 1.197 239 H CA -0.287 55.069 56.048 -1.153 0.000 1.061 239 H CB 0.581 29.917 29.762 -0.710 0.000 1.722 239 H HN 0.304 nan 8.280 nan 0.000 0.662 240 H N 0.320 119.185 119.070 -0.343 0.000 2.759 240 H HA 0.294 4.850 4.556 0.000 0.000 0.354 240 H C -1.098 174.367 175.328 0.229 0.000 1.074 240 H CA -0.720 55.286 56.048 -0.069 0.000 1.226 240 H CB 2.324 32.087 29.762 0.002 0.000 1.648 240 H HN -0.047 nan 8.280 nan 0.000 0.529 241 L N 2.433 123.861 121.223 0.340 0.000 2.282 241 L HA 0.262 4.602 4.340 0.000 0.000 0.288 241 L C 0.086 177.026 176.870 0.116 0.000 1.033 241 L CA -0.371 54.579 54.840 0.183 0.000 0.807 241 L CB 1.331 43.461 42.059 0.118 0.000 1.209 241 L HN 0.700 nan 8.230 nan 0.000 0.423 242 E N 3.693 123.922 120.200 0.049 0.000 2.081 242 E HA 0.358 4.708 4.350 0.000 0.000 0.281 242 E C -1.396 175.199 176.600 -0.008 0.000 0.986 242 E CA -0.544 55.875 56.400 0.032 0.000 0.796 242 E CB 1.004 30.719 29.700 0.025 0.000 1.085 242 E HN 0.401 nan 8.360 nan 0.000 0.398 243 V N 4.612 124.526 119.914 -0.001 0.000 2.334 243 V HA 0.110 4.231 4.120 0.000 0.000 0.267 243 V C -0.056 176.021 176.094 -0.028 0.000 1.040 243 V CA -0.574 61.709 62.300 -0.028 0.000 0.866 243 V CB 1.094 32.909 31.823 -0.014 0.000 1.019 243 V HN 0.645 nan 8.190 nan 0.000 0.468 244 S N 7.020 122.695 115.700 -0.041 0.000 2.498 244 S HA 0.341 4.811 4.470 0.000 0.000 0.314 244 S C 0.345 174.922 174.600 -0.039 0.000 1.141 244 S CA -0.434 57.745 58.200 -0.034 0.000 1.087 244 S CB -0.281 62.897 63.200 -0.037 0.000 1.178 244 S HN 0.512 nan 8.310 nan 0.000 0.533 245 L N 2.742 123.950 121.223 -0.026 0.000 2.581 245 L HA -0.007 4.333 4.340 0.000 0.000 0.299 245 L C 0.983 177.836 176.870 -0.029 0.000 1.261 245 L CA 0.533 55.358 54.840 -0.025 0.000 0.866 245 L CB -0.160 41.892 42.059 -0.011 0.000 1.113 245 L HN 0.445 nan 8.230 nan 0.000 0.514 246 T N 1.281 115.817 114.554 -0.030 0.000 2.906 246 T HA 0.751 5.101 4.350 0.000 0.000 0.295 246 T C -0.907 173.788 174.700 -0.009 0.000 1.061 246 T CA -0.386 61.698 62.100 -0.026 0.000 1.000 246 T CB 1.932 70.767 68.868 -0.055 0.000 1.103 246 T HN 0.752 nan 8.240 nan 0.000 0.486 247 A N 1.201 124.022 122.820 0.002 0.000 2.475 247 A HA 1.032 5.352 4.320 0.000 0.000 0.301 247 A C -0.036 177.559 177.584 0.018 0.000 1.059 247 A CA -0.065 51.977 52.037 0.009 0.000 0.710 247 A CB 1.643 20.645 19.000 0.004 0.000 1.288 247 A HN 1.468 nan 8.150 nan 0.000 0.408 248 G N -0.174 108.637 108.800 0.019 0.000 2.356 248 G HA2 0.415 4.375 3.960 0.000 0.000 0.300 248 G HA3 0.415 4.375 3.960 0.000 0.000 0.300 248 G C -0.918 173.994 174.900 0.019 0.000 1.331 248 G CA 0.229 45.339 45.100 0.016 0.000 0.905 248 G HN 0.565 nan 8.290 nan 0.000 0.587 249 D N -0.802 119.602 120.400 0.007 0.000 2.453 249 D HA 0.456 5.096 4.640 0.000 0.000 0.256 249 D C 0.942 177.244 176.300 0.003 0.000 1.152 249 D CA 0.853 54.860 54.000 0.011 0.000 0.818 249 D CB 1.135 41.938 40.800 0.005 0.000 1.259 249 D HN 0.757 nan 8.370 nan 0.000 0.531 250 A N 0.738 123.542 122.820 -0.028 0.000 2.260 250 A HA 0.389 4.709 4.320 0.000 0.000 0.314 250 A C -0.793 176.698 177.584 -0.155 0.000 1.257 250 A CA -0.431 51.574 52.037 -0.053 0.000 0.871 250 A CB -0.024 18.939 19.000 -0.062 0.000 1.166 250 A HN 0.209 nan 8.150 nan 0.000 0.522 251 Y N 2.072 122.234 120.300 -0.230 0.000 2.810 251 Y HA 0.012 4.562 4.550 0.000 0.000 0.332 251 Y C 1.150 176.620 175.900 -0.717 0.000 1.243 251 Y CA 2.275 60.107 58.100 -0.445 0.000 1.537 251 Y CB 0.093 38.416 38.460 -0.229 0.000 1.265 251 Y HN 1.060 nan 8.280 nan 0.000 0.572 252 E N 0.567 119.481 120.200 -2.143 0.000 4.155 252 E HA -0.310 4.040 4.350 0.000 0.000 0.367 252 E C -0.221 175.995 176.600 -0.640 0.000 0.631 252 E CA 0.933 56.505 56.400 -1.380 0.000 1.351 252 E CB -0.717 28.717 29.700 -0.444 0.000 1.759 252 E HN 0.563 nan 8.360 nan 0.000 0.401 253 Q N 0.300 119.811 119.800 -0.481 0.000 2.798 253 Q HA 0.622 4.962 4.340 0.000 0.000 0.250 253 Q C -1.446 174.518 176.000 -0.060 0.000 1.006 253 Q CA 0.236 55.939 55.803 -0.167 0.000 0.759 253 Q CB 1.238 29.919 28.738 -0.095 0.000 1.201 253 Q HN 0.255 nan 8.270 nan 0.000 0.486 254 A N 1.198 124.064 122.820 0.077 0.000 2.374 254 A HA 0.977 5.297 4.320 0.000 0.000 0.317 254 A C -1.247 176.377 177.584 0.067 0.000 1.094 254 A CA -0.253 51.861 52.037 0.128 0.000 0.765 254 A CB 1.650 20.811 19.000 0.269 0.000 1.268 254 A HN 0.544 nan 8.150 nan 0.000 0.438 255 A N 2.385 125.223 122.820 0.029 0.000 2.414 255 A HA 0.884 5.204 4.320 0.000 0.000 0.306 255 A C -3.049 174.533 177.584 -0.003 0.000 1.054 255 A CA -1.897 50.146 52.037 0.009 0.000 0.724 255 A CB 1.234 20.237 19.000 0.004 0.000 1.267 255 A HN 0.533 nan 8.150 nan 0.000 0.418 256 P HA 0.118 nan 4.420 nan 0.000 0.271 256 P C 0.613 177.906 177.300 -0.012 0.000 1.233 256 P CA 0.429 63.518 63.100 -0.018 0.000 0.764 256 P CB 0.666 32.353 31.700 -0.021 0.000 0.825 257 T N 2.492 117.039 114.554 -0.011 0.000 3.051 257 T HA 0.010 4.360 4.350 0.000 0.000 0.269 257 T C 1.599 176.294 174.700 -0.008 0.000 1.127 257 T CA 1.551 63.646 62.100 -0.008 0.000 1.107 257 T CB -0.607 68.257 68.868 -0.007 0.000 0.898 257 T HN 0.723 nan 8.240 nan 0.000 0.517 258 G N 0.990 109.785 108.800 -0.010 0.000 2.417 258 G HA2 -0.245 3.715 3.960 0.000 0.000 0.233 258 G HA3 -0.245 3.715 3.960 0.000 0.000 0.233 258 G C 0.150 175.045 174.900 -0.008 0.000 1.103 258 G CA 0.123 45.218 45.100 -0.009 0.000 0.647 258 G HN 0.510 nan 8.290 nan 0.000 0.512 259 E N 1.360 121.555 120.200 -0.007 0.000 2.404 259 E HA 0.480 4.830 4.350 0.000 0.000 0.261 259 E C -0.055 176.541 176.600 -0.006 0.000 1.074 259 E CA 0.444 56.840 56.400 -0.005 0.000 0.917 259 E CB 0.407 30.106 29.700 -0.003 0.000 0.965 259 E HN 0.473 nan 8.360 nan 0.000 0.433 260 K N 2.237 122.635 120.400 -0.004 0.000 2.501 260 K HA 0.322 4.642 4.320 0.000 0.000 0.252 260 K C -0.904 175.698 176.600 0.004 0.000 0.934 260 K CA -0.655 55.630 56.287 -0.003 0.000 0.797 260 K CB 2.186 34.683 32.500 -0.005 0.000 1.270 260 K HN 0.159 nan 8.250 nan 0.000 0.431 261 K N 2.619 123.026 120.400 0.012 0.000 2.207 261 K HA 0.460 4.780 4.320 0.000 0.000 0.255 261 K C -0.884 175.740 176.600 0.040 0.000 0.941 261 K CA -0.670 55.633 56.287 0.027 0.000 0.825 261 K CB 0.902 33.427 32.500 0.040 0.000 1.119 261 K HN 0.393 nan 8.250 nan 0.000 0.430 262 I N 4.868 125.467 120.570 0.047 0.000 2.330 262 I HA 0.251 4.421 4.170 0.000 0.000 0.289 262 I C -0.631 175.565 176.117 0.132 0.000 1.001 262 I CA -0.717 60.623 61.300 0.067 0.000 1.193 262 I CB 1.240 39.244 38.000 0.007 0.000 1.345 262 I HN 0.331 nan 8.210 nan 0.000 0.461 263 V N 5.751 125.783 119.914 0.197 0.000 2.513 263 V HA 0.780 4.901 4.120 0.000 0.000 0.299 263 V C 0.345 176.637 176.094 0.329 0.000 1.035 263 V CA -0.698 61.768 62.300 0.276 0.000 0.889 263 V CB 1.679 33.681 31.823 0.298 0.000 0.988 263 V HN 0.839 nan 8.190 nan 0.000 0.440 264 A N 4.828 127.821 122.820 0.287 0.000 2.350 264 A HA 1.012 5.332 4.320 0.000 0.000 0.324 264 A C -0.985 176.700 177.584 0.168 0.000 1.118 264 A CA -0.453 51.611 52.037 0.046 0.000 0.783 264 A CB 1.234 20.288 19.000 0.090 0.000 1.236 264 A HN 1.049 nan 8.150 nan 0.000 0.457 265 F N 0.021 120.034 119.950 0.106 0.000 2.588 265 F HA 0.750 5.277 4.527 0.000 0.000 0.310 265 F C 0.392 176.328 175.800 0.227 0.000 1.082 265 F CA -1.364 56.737 58.000 0.169 0.000 0.929 265 F CB 1.018 40.100 39.000 0.136 0.000 1.254 265 F HN 0.353 nan 8.300 nan 0.000 0.455 266 K N 1.083 121.756 120.400 0.455 0.000 1.973 266 K HA 0.051 4.371 4.320 0.000 0.000 0.212 266 K C 0.084 177.019 176.600 0.559 0.000 1.047 266 K CA 1.421 57.946 56.287 0.396 0.000 0.937 266 K CB -0.325 32.326 32.500 0.251 0.000 0.721 266 K HN 0.672 nan 8.250 nan 0.000 0.440 267 N N -0.837 118.110 118.700 0.413 0.000 2.384 267 N HA 0.211 4.951 4.740 0.000 0.000 0.301 267 N C -1.073 174.371 175.510 -0.109 0.000 1.133 267 N CA -0.471 52.703 53.050 0.205 0.000 0.853 267 N CB 2.214 40.814 38.487 0.187 0.000 1.241 267 N HN 0.103 nan 8.380 nan 0.000 0.502 268 C N 2.161 121.203 119.300 -0.430 0.000 2.535 268 C HA 0.588 5.048 4.460 0.000 0.000 0.319 268 C C -0.776 174.070 174.990 -0.240 0.000 1.171 268 C CA -0.669 57.960 59.018 -0.649 0.000 1.394 268 C CB -0.524 26.419 27.740 -1.328 0.000 1.990 268 C HN 0.666 nan 8.230 nan 0.000 0.466 269 I N 7.166 127.654 120.570 -0.138 0.000 2.337 269 I HA 0.319 4.489 4.170 0.000 0.000 0.285 269 I C 0.057 176.133 176.117 -0.068 0.000 1.041 269 I CA -0.168 61.115 61.300 -0.028 0.000 1.199 269 I CB 0.769 38.743 38.000 -0.043 0.000 1.370 269 I HN 0.552 nan 8.210 nan 0.000 0.470 270 I N 5.665 126.215 120.570 -0.033 0.000 2.587 270 I HA 0.094 4.264 4.170 0.000 0.000 0.284 270 I C 0.976 177.068 176.117 -0.042 0.000 1.134 270 I CA 0.580 61.869 61.300 -0.019 0.000 1.410 270 I CB 0.920 38.944 38.000 0.040 0.000 1.392 270 I HN 0.724 nan 8.210 nan 0.000 0.545 271 A N 5.577 128.358 122.820 -0.064 0.000 2.585 271 A HA 0.531 4.851 4.320 0.000 0.000 0.281 271 A C 1.264 178.812 177.584 -0.059 0.000 0.945 271 A CA 0.042 52.038 52.037 -0.067 0.000 1.031 271 A CB 0.209 19.156 19.000 -0.089 0.000 1.221 271 A HN 0.765 nan 8.150 nan 0.000 0.496 272 A N -0.335 122.451 122.820 -0.057 0.000 2.264 272 A HA 0.421 4.741 4.320 0.000 0.000 0.207 272 A C 1.741 179.299 177.584 -0.045 0.000 1.196 272 A CA 1.325 53.325 52.037 -0.061 0.000 0.778 272 A CB -1.187 17.771 19.000 -0.071 0.000 0.779 272 A HN 2.173 nan 8.150 nan 0.000 0.483 273 G N -0.438 108.342 108.800 -0.034 0.000 2.581 273 G HA2 -0.141 3.819 3.960 0.000 0.000 0.291 273 G HA3 -0.141 3.819 3.960 0.000 0.000 0.291 273 G C 0.351 175.225 174.900 -0.044 0.000 1.277 273 G CA 0.873 45.959 45.100 -0.024 0.000 0.959 273 G HN 1.902 nan 8.290 nan 0.000 0.554 274 S N -1.155 114.524 115.700 -0.035 0.000 2.851 274 S HA 0.913 5.384 4.470 0.000 0.000 0.313 274 S C -0.327 174.261 174.600 -0.021 0.000 1.163 274 S CA 0.210 58.374 58.200 -0.060 0.000 0.850 274 S CB 2.368 65.533 63.200 -0.058 0.000 1.245 274 S HN 1.819 nan 8.310 nan 0.000 0.558 275 R N -1.100 119.384 120.500 -0.026 0.000 2.734 275 R HA 0.711 5.051 4.340 0.000 0.000 0.271 275 R C -1.006 175.291 176.300 -0.005 0.000 1.021 275 R CA -1.073 55.027 56.100 -0.001 0.000 0.893 275 R CB 1.117 31.412 30.300 -0.009 0.000 1.244 275 R HN 0.886 nan 8.270 nan 0.000 0.464 276 V N 1.174 121.091 119.914 0.005 0.000 2.540 276 V HA 0.160 4.280 4.120 0.000 0.000 0.297 276 V C -0.147 175.938 176.094 -0.016 0.000 1.024 276 V CA 0.452 62.751 62.300 -0.003 0.000 1.105 276 V CB 0.722 32.545 31.823 -0.001 0.000 0.938 276 V HN 0.802 nan 8.190 nan 0.000 0.482 277 T N 7.373 121.917 114.554 -0.017 0.000 2.829 277 T HA 0.184 4.534 4.350 0.000 0.000 0.293 277 T C 0.023 174.701 174.700 -0.037 0.000 0.970 277 T CA 0.209 62.296 62.100 -0.022 0.000 1.168 277 T CB -0.091 68.772 68.868 -0.009 0.000 0.911 277 T HN 0.847 nan 8.240 nan 0.000 0.535 278 K N 3.006 123.377 120.400 -0.048 0.000 2.156 278 K HA 0.468 4.788 4.320 0.000 0.000 0.271 278 K C -0.265 176.267 176.600 -0.113 0.000 0.995 278 K CA -0.634 55.606 56.287 -0.079 0.000 0.890 278 K CB 1.284 33.742 32.500 -0.070 0.000 1.073 278 K HN 0.451 nan 8.250 nan 0.000 0.454 279 L N 5.166 126.266 121.223 -0.205 0.000 2.349 279 L HA 0.181 4.521 4.340 0.000 0.000 0.275 279 L C -0.979 175.674 176.870 -0.361 0.000 1.115 279 L CA -1.484 53.163 54.840 -0.321 0.000 0.820 279 L CB 0.748 42.471 42.059 -0.559 0.000 1.135 279 L HN 0.589 nan 8.230 nan 0.000 0.445 280 P HA -0.235 nan 4.420 nan 0.000 0.215 280 P C 1.370 178.632 177.300 -0.063 0.000 1.157 280 P CA 1.723 64.784 63.100 -0.065 0.000 0.868 280 P CB -0.039 31.703 31.700 0.071 0.000 0.788 281 F N -0.800 119.159 119.950 0.014 0.000 2.661 281 F HA 0.220 4.747 4.527 0.000 0.000 0.298 281 F C 1.155 176.963 175.800 0.013 0.000 1.137 281 F CA -0.556 57.452 58.000 0.013 0.000 1.454 281 F CB -1.563 37.445 39.000 0.015 0.000 1.103 281 F HN -0.282 nan 8.300 nan 0.000 0.577 282 I N 4.505 124.756 120.570 -0.531 0.000 2.517 282 I HA 0.103 4.273 4.170 0.000 0.000 0.285 282 I C -1.665 174.396 176.117 -0.094 0.000 1.106 282 I CA -1.881 59.261 61.300 -0.264 0.000 1.402 282 I CB 0.232 38.012 38.000 -0.367 0.000 1.399 282 I HN -0.043 nan 8.210 nan 0.000 0.535 283 P HA 0.128 nan 4.420 nan 0.000 0.274 283 P C -0.454 176.839 177.300 -0.011 0.000 1.256 283 P CA -0.431 62.672 63.100 0.004 0.000 0.795 283 P CB 0.791 32.510 31.700 0.032 0.000 1.038 284 E N 0.505 120.701 120.200 -0.006 0.000 2.319 284 E HA 0.300 4.650 4.350 0.000 0.000 0.268 284 E C -0.598 176.004 176.600 0.003 0.000 1.050 284 E CA 0.185 56.580 56.400 -0.008 0.000 0.878 284 E CB 0.640 30.335 29.700 -0.008 0.000 1.066 284 E HN 0.484 nan 8.360 nan 0.000 0.406 285 D N 2.427 122.829 120.400 0.003 0.000 2.720 285 D HA -0.005 4.635 4.640 0.000 0.000 0.230 285 D C -2.325 173.978 176.300 0.006 0.000 1.057 285 D CA -0.678 53.328 54.000 0.010 0.000 0.793 285 D CB 0.949 41.761 40.800 0.021 0.000 2.805 285 D HN 0.092 nan 8.370 nan 0.000 0.464 286 P HA -0.097 nan 4.420 nan 0.000 0.222 286 P C 0.898 178.201 177.300 0.004 0.000 1.142 286 P CA 0.849 63.952 63.100 0.006 0.000 0.788 286 P CB 0.225 31.931 31.700 0.010 0.000 0.767 287 R N -0.876 119.629 120.500 0.008 0.000 2.317 287 R HA 0.243 4.583 4.340 0.000 0.000 0.208 287 R C 0.783 177.078 176.300 -0.007 0.000 0.914 287 R CA 0.028 56.131 56.100 0.005 0.000 1.060 287 R CB 0.033 30.346 30.300 0.022 0.000 1.015 287 R HN 0.258 nan 8.270 nan 0.000 0.498 288 I N 2.820 123.385 120.570 -0.009 0.000 2.328 288 I HA 0.289 4.459 4.170 0.000 0.000 0.287 288 I C 0.019 176.118 176.117 -0.030 0.000 1.012 288 I CA -0.763 60.524 61.300 -0.021 0.000 1.195 288 I CB 1.089 39.077 38.000 -0.019 0.000 1.350 288 I HN -0.014 nan 8.210 nan 0.000 0.464 289 I N 2.540 123.085 120.570 -0.042 0.000 2.797 289 I HA 0.710 4.881 4.170 0.000 0.000 0.307 289 I C -0.768 175.327 176.117 -0.036 0.000 1.033 289 I CA -0.765 60.513 61.300 -0.037 0.000 1.071 289 I CB 1.874 39.847 38.000 -0.044 0.000 1.255 289 I HN 0.426 nan 8.210 nan 0.000 0.445 290 D N 1.351 121.738 120.400 -0.022 0.000 2.588 290 D HA 0.308 4.948 4.640 0.000 0.000 0.268 290 D C 0.870 177.169 176.300 -0.001 0.000 1.176 290 D CA -0.269 53.723 54.000 -0.015 0.000 1.080 290 D CB 0.705 41.499 40.800 -0.010 0.000 1.186 290 D HN 0.587 nan 8.370 nan 0.000 0.619 291 S N -1.233 114.474 115.700 0.011 0.000 2.515 291 S HA -0.081 4.389 4.470 0.000 0.000 0.231 291 S C 1.604 176.222 174.600 0.030 0.000 0.987 291 S CA 0.506 58.722 58.200 0.027 0.000 0.936 291 S CB -0.543 62.674 63.200 0.029 0.000 0.766 291 S HN 0.354 nan 8.310 nan 0.000 0.528 292 S N 1.695 117.409 115.700 0.023 0.000 2.395 292 S HA 0.140 4.610 4.470 0.000 0.000 0.225 292 S C 2.122 176.737 174.600 0.025 0.000 1.027 292 S CA 0.814 59.028 58.200 0.023 0.000 0.965 292 S CB -0.814 62.402 63.200 0.027 0.000 0.812 292 S HN 0.721 nan 8.310 nan 0.000 0.482 293 G N 1.858 110.671 108.800 0.021 0.000 2.484 293 G HA2 -0.078 3.882 3.960 0.000 0.000 0.215 293 G HA3 -0.078 3.882 3.960 0.000 0.000 0.215 293 G C 1.640 176.572 174.900 0.053 0.000 1.219 293 G CA 0.902 46.016 45.100 0.023 0.000 0.791 293 G HN 0.545 nan 8.290 nan 0.000 0.550 294 A N 0.598 123.448 122.820 0.051 0.000 1.915 294 A HA -0.095 4.225 4.320 0.000 0.000 0.220 294 A C 2.400 180.104 177.584 0.199 0.000 1.198 294 A CA 1.730 53.846 52.037 0.132 0.000 0.647 294 A CB -0.617 18.462 19.000 0.131 0.000 0.825 294 A HN 0.372 nan 8.150 nan 0.000 0.456 295 L N -0.870 120.420 121.223 0.111 0.000 2.549 295 L HA -0.108 4.232 4.340 0.000 0.000 0.229 295 L C 2.799 179.704 176.870 0.059 0.000 1.158 295 L CA 0.483 55.369 54.840 0.077 0.000 0.842 295 L CB -0.309 41.769 42.059 0.030 0.000 0.952 295 L HN 0.469 nan 8.230 nan 0.000 0.452 296 A N -0.391 122.471 122.820 0.070 0.000 1.969 296 A HA -0.064 4.256 4.320 0.000 0.000 0.218 296 A C 1.488 179.111 177.584 0.064 0.000 1.169 296 A CA 0.473 52.541 52.037 0.052 0.000 0.635 296 A CB -0.162 18.866 19.000 0.047 0.000 0.810 296 A HN 0.353 nan 8.150 nan 0.000 0.445 297 L N -1.513 119.779 121.223 0.115 0.000 3.548 297 L HA -0.238 4.102 4.340 0.000 0.000 0.443 297 L C 1.395 178.315 176.870 0.084 0.000 1.286 297 L CA 0.732 55.631 54.840 0.099 0.000 0.863 297 L CB -1.396 40.676 42.059 0.022 0.000 1.734 297 L HN 0.580 nan 8.230 nan 0.000 0.873 298 K N 1.145 121.607 120.400 0.104 0.000 2.217 298 K HA -0.049 4.271 4.320 0.000 0.000 0.202 298 K C 0.500 177.146 176.600 0.077 0.000 1.051 298 K CA 1.823 58.153 56.287 0.071 0.000 0.952 298 K CB 0.371 32.905 32.500 0.056 0.000 0.736 298 K HN 0.761 nan 8.250 nan 0.000 0.453 299 E N -2.223 118.049 120.200 0.119 0.000 2.412 299 E HA 0.067 4.418 4.350 0.000 0.000 0.283 299 E C -1.310 175.408 176.600 0.197 0.000 1.160 299 E CA -0.742 55.727 56.400 0.114 0.000 0.918 299 E CB 0.628 30.374 29.700 0.077 0.000 1.194 299 E HN -0.221 nan 8.360 nan 0.000 0.428 300 V N 2.527 122.539 119.914 0.164 0.000 2.405 300 V HA 0.275 4.395 4.120 0.000 0.000 0.264 300 V C -1.744 174.451 176.094 0.168 0.000 1.048 300 V CA -1.021 61.428 62.300 0.249 0.000 0.966 300 V CB -0.059 31.851 31.823 0.144 0.000 1.015 300 V HN 0.591 nan 8.190 nan 0.000 0.477 301 P HA 0.110 nan 4.420 nan 0.000 0.269 301 P C 1.047 178.387 177.300 0.065 0.000 1.215 301 P CA 0.090 63.223 63.100 0.054 0.000 0.780 301 P CB 0.904 32.593 31.700 -0.019 0.000 0.898 302 G N 1.858 110.688 108.800 0.049 0.000 2.408 302 G HA2 -0.075 3.885 3.960 0.000 0.000 0.215 302 G HA3 -0.075 3.885 3.960 0.000 0.000 0.215 302 G C 0.432 175.362 174.900 0.049 0.000 1.156 302 G CA 0.519 45.645 45.100 0.043 0.000 0.793 302 G HN 0.425 nan 8.290 nan 0.000 0.535 303 K N -0.354 120.083 120.400 0.062 0.000 2.482 303 K HA 0.490 4.810 4.320 0.000 0.000 0.251 303 K C -2.098 174.592 176.600 0.150 0.000 0.936 303 K CA -0.752 55.607 56.287 0.120 0.000 0.791 303 K CB 2.546 35.120 32.500 0.124 0.000 1.213 303 K HN 0.058 nan 8.250 nan 0.000 0.428 304 L N 4.768 126.057 121.223 0.110 0.000 2.404 304 L HA 0.424 4.764 4.340 0.000 0.000 0.272 304 L C -1.118 175.663 176.870 -0.149 0.000 0.980 304 L CA -0.560 54.259 54.840 -0.034 0.000 0.836 304 L CB 1.367 43.351 42.059 -0.126 0.000 1.238 304 L HN 0.624 nan 8.230 nan 0.000 0.408 305 L N 5.258 126.228 121.223 -0.421 0.000 2.418 305 L HA 0.509 4.849 4.340 0.000 0.000 0.265 305 L C -0.792 175.941 176.870 -0.229 0.000 1.143 305 L CA -0.438 54.041 54.840 -0.601 0.000 0.809 305 L CB 1.150 42.690 42.059 -0.865 0.000 1.124 305 L HN 0.640 nan 8.230 nan 0.000 0.456 306 I N 4.859 125.351 120.570 -0.131 0.000 2.476 306 I HA 0.272 4.442 4.170 0.000 0.000 0.281 306 I C -0.627 175.472 176.117 -0.031 0.000 1.040 306 I CA -0.353 60.919 61.300 -0.046 0.000 1.094 306 I CB 1.909 39.928 38.000 0.032 0.000 1.219 306 I HN 0.456 nan 8.210 nan 0.000 0.450 307 I N 6.003 126.565 120.570 -0.013 0.000 2.337 307 I HA 0.541 4.711 4.170 0.000 0.000 0.291 307 I C 0.668 176.793 176.117 0.013 0.000 1.046 307 I CA 0.282 61.596 61.300 0.022 0.000 1.324 307 I CB 1.014 39.053 38.000 0.065 0.000 1.409 307 I HN 0.775 nan 8.210 nan 0.000 0.494 308 G N 3.729 112.531 108.800 0.003 0.000 3.226 308 G HA2 0.003 3.963 3.960 0.000 0.000 0.685 308 G HA3 0.003 3.963 3.960 0.000 0.000 0.685 308 G C 0.164 175.054 174.900 -0.017 0.000 1.207 308 G CA -0.517 44.582 45.100 -0.001 0.000 0.877 308 G HN 0.932 nan 8.290 nan 0.000 0.585 309 G N 0.613 109.391 108.800 -0.037 0.000 3.383 309 G HA2 0.603 4.563 3.960 0.000 0.000 0.251 309 G HA3 0.603 4.563 3.960 0.000 0.000 0.251 309 G C 1.009 175.860 174.900 -0.081 0.000 1.203 309 G CA 0.999 46.062 45.100 -0.062 0.000 0.852 309 G HN 1.353 nan 8.290 nan 0.000 0.531 310 G N -0.189 108.581 108.800 -0.049 0.000 2.616 310 G HA2 0.340 4.300 3.960 0.000 0.000 0.268 310 G HA3 0.340 4.300 3.960 0.000 0.000 0.268 310 G C 1.212 176.077 174.900 -0.058 0.000 1.213 310 G CA -0.715 44.358 45.100 -0.046 0.000 0.926 310 G HN 0.098 nan 8.290 nan 0.000 0.523 311 I N 0.235 120.782 120.570 -0.038 0.000 2.087 311 I HA -0.241 3.929 4.170 0.000 0.000 0.240 311 I C 2.596 178.719 176.117 0.009 0.000 1.054 311 I CA 1.073 62.353 61.300 -0.032 0.000 1.311 311 I CB -0.373 37.654 38.000 0.045 0.000 1.024 311 I HN 0.351 nan 8.210 nan 0.000 0.402 312 I N 1.184 121.776 120.570 0.036 0.000 2.113 312 I HA -0.280 3.890 4.170 0.000 0.000 0.242 312 I C 2.725 178.876 176.117 0.056 0.000 1.064 312 I CA 2.291 63.621 61.300 0.050 0.000 1.320 312 I CB -2.219 35.806 38.000 0.042 0.000 1.028 312 I HN 0.303 nan 8.210 nan 0.000 0.406 313 G N 0.930 109.756 108.800 0.043 0.000 2.404 313 G HA2 -0.139 3.821 3.960 0.000 0.000 0.215 313 G HA3 -0.139 3.821 3.960 0.000 0.000 0.215 313 G C 1.813 176.772 174.900 0.097 0.000 1.174 313 G CA 0.366 45.502 45.100 0.060 0.000 0.780 313 G HN 0.359 nan 8.290 nan 0.000 0.537 314 L N 0.277 121.541 121.223 0.068 0.000 2.127 314 L HA -0.084 4.256 4.340 0.000 0.000 0.211 314 L C 2.789 179.754 176.870 0.159 0.000 1.089 314 L CA 1.164 56.083 54.840 0.131 0.000 0.757 314 L CB -0.438 41.566 42.059 -0.091 0.000 0.899 314 L HN 0.314 nan 8.230 nan 0.000 0.434 315 E N -0.490 119.773 120.200 0.105 0.000 2.072 315 E HA -0.182 4.168 4.350 0.000 0.000 0.190 315 E C 2.320 179.013 176.600 0.155 0.000 0.982 315 E CA 0.914 57.397 56.400 0.138 0.000 0.803 315 E CB -0.032 29.747 29.700 0.131 0.000 0.755 315 E HN 0.322 nan 8.360 nan 0.000 0.453 316 M N 0.234 119.924 119.600 0.151 0.000 2.086 316 M HA -0.077 4.403 4.480 0.000 0.000 0.261 316 M C 2.420 178.880 176.300 0.266 0.000 1.067 316 M CA 1.563 56.986 55.300 0.204 0.000 1.116 316 M CB -1.600 31.099 32.600 0.165 0.000 1.348 316 M HN 0.195 nan 8.290 nan 0.000 0.407 317 G N -0.487 108.432 108.800 0.197 0.000 2.514 317 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 317 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 317 G C 1.534 176.513 174.900 0.132 0.000 1.198 317 G CA 1.880 47.079 45.100 0.164 0.000 0.780 317 G HN 0.432 nan 8.290 nan 0.000 0.565 318 T N 0.703 115.354 114.554 0.161 0.000 2.699 318 T HA -0.197 4.153 4.350 0.000 0.000 0.268 318 T C 2.638 177.382 174.700 0.073 0.000 1.036 318 T CA 2.253 64.424 62.100 0.118 0.000 1.147 318 T CB -0.506 68.487 68.868 0.208 0.000 0.862 318 T HN 0.395 nan 8.240 nan 0.000 0.446 319 V N -0.967 118.996 119.914 0.082 0.000 2.307 319 V HA -0.149 3.971 4.120 0.000 0.000 0.245 319 V C 2.060 178.101 176.094 -0.089 0.000 1.045 319 V CA 1.326 63.611 62.300 -0.025 0.000 1.024 319 V CB -1.242 30.525 31.823 -0.093 0.000 0.651 319 V HN 0.419 nan 8.190 nan 0.000 0.449 320 Y N 1.252 121.550 120.300 -0.003 0.000 2.145 320 Y HA -0.149 4.401 4.550 0.000 0.000 0.286 320 Y C 3.260 179.133 175.900 -0.045 0.000 1.145 320 Y CA 2.385 60.474 58.100 -0.018 0.000 1.148 320 Y CB -0.835 37.616 38.460 -0.015 0.000 0.981 320 Y HN 0.290 nan 8.280 nan 0.000 0.507 321 S N -0.809 114.923 115.700 0.054 0.000 2.359 321 S HA -0.228 4.242 4.470 0.000 0.000 0.223 321 S C 2.090 176.674 174.600 -0.027 0.000 1.039 321 S CA 2.094 60.263 58.200 -0.051 0.000 1.042 321 S CB -0.626 62.449 63.200 -0.209 0.000 0.915 321 S HN 0.538 nan 8.310 nan 0.000 0.439 322 T N 2.195 116.734 114.554 -0.025 0.000 2.849 322 T HA 0.025 4.375 4.350 0.000 0.000 0.270 322 T C 1.509 176.189 174.700 -0.034 0.000 1.066 322 T CA 0.832 62.922 62.100 -0.018 0.000 1.130 322 T CB -0.195 68.664 68.868 -0.015 0.000 0.864 322 T HN 0.299 nan 8.240 nan 0.000 0.481 323 L N -0.249 120.944 121.223 -0.050 0.000 2.554 323 L HA 0.247 4.587 4.340 0.000 0.000 0.226 323 L C 2.062 178.923 176.870 -0.014 0.000 1.137 323 L CA 0.666 55.469 54.840 -0.061 0.000 0.863 323 L CB -0.017 41.962 42.059 -0.134 0.000 0.985 323 L HN 0.542 nan 8.230 nan 0.000 0.451 324 G N -1.550 107.256 108.800 0.010 0.000 2.624 324 G HA2 -0.196 3.764 3.960 0.000 0.000 0.190 324 G HA3 -0.196 3.764 3.960 0.000 0.000 0.190 324 G C 0.274 175.200 174.900 0.044 0.000 1.008 324 G CA -0.046 45.069 45.100 0.026 0.000 0.731 324 G HN 0.244 nan 8.290 nan 0.000 0.478 325 S N 2.110 117.860 115.700 0.083 0.000 2.584 325 S HA 0.567 5.037 4.470 0.000 0.000 0.270 325 S C 0.459 175.065 174.600 0.010 0.000 1.346 325 S CA -0.217 58.025 58.200 0.069 0.000 1.018 325 S CB 0.889 64.155 63.200 0.110 0.000 0.899 325 S HN 0.752 nan 8.310 nan 0.000 0.542 326 R N 1.089 121.597 120.500 0.013 0.000 2.407 326 R HA 0.607 4.947 4.340 0.000 0.000 0.303 326 R C -1.177 175.121 176.300 -0.003 0.000 0.981 326 R CA -0.602 55.490 56.100 -0.014 0.000 0.905 326 R CB 0.094 30.405 30.300 0.018 0.000 1.099 326 R HN 0.553 nan 8.270 nan 0.000 0.459 327 L N 1.165 122.345 121.223 -0.072 0.000 2.322 327 L HA 0.583 4.923 4.340 0.000 0.000 0.269 327 L C -0.507 176.456 176.870 0.155 0.000 1.012 327 L CA -1.160 53.674 54.840 -0.011 0.000 0.815 327 L CB 1.634 43.595 42.059 -0.164 0.000 1.295 327 L HN 0.481 nan 8.230 nan 0.000 0.438 328 D N 0.029 120.540 120.400 0.185 0.000 2.527 328 D HA 0.677 5.317 4.640 0.000 0.000 0.233 328 D C -1.399 174.976 176.300 0.125 0.000 1.063 328 D CA -0.185 53.931 54.000 0.194 0.000 0.880 328 D CB 3.049 43.970 40.800 0.201 0.000 1.457 328 D HN 0.284 nan 8.370 nan 0.000 0.475 329 V N 1.127 121.058 119.914 0.029 0.000 2.841 329 V HA 0.722 4.842 4.120 0.000 0.000 0.310 329 V C -1.542 174.443 176.094 -0.180 0.000 1.090 329 V CA -0.505 61.774 62.300 -0.035 0.000 0.930 329 V CB 1.930 33.748 31.823 -0.009 0.000 1.014 329 V HN 0.358 nan 8.190 nan 0.000 0.425 330 V N 3.933 123.739 119.914 -0.179 0.000 2.495 330 V HA 0.853 4.973 4.120 0.000 0.000 0.298 330 V C -0.667 175.361 176.094 -0.110 0.000 1.031 330 V CA -0.561 61.595 62.300 -0.241 0.000 0.871 330 V CB 1.476 33.107 31.823 -0.320 0.000 0.988 330 V HN 1.026 nan 8.190 nan 0.000 0.432 331 E N 3.388 123.526 120.200 -0.104 0.000 2.260 331 E HA 0.505 4.855 4.350 0.000 0.000 0.266 331 E C 0.136 176.712 176.600 -0.041 0.000 0.887 331 E CA -0.502 55.862 56.400 -0.058 0.000 0.777 331 E CB 2.073 31.733 29.700 -0.067 0.000 1.205 331 E HN 0.632 nan 8.360 nan 0.000 0.414 332 M N 2.534 122.128 119.600 -0.010 0.000 2.229 332 M HA 0.031 4.511 4.480 0.000 0.000 0.264 332 M C 0.445 176.741 176.300 -0.007 0.000 1.063 332 M CA 0.915 56.217 55.300 0.004 0.000 1.114 332 M CB 0.047 32.664 32.600 0.027 0.000 1.387 332 M HN 0.527 nan 8.290 nan 0.000 0.420 333 M N -0.395 119.197 119.600 -0.013 0.000 2.114 333 M HA 0.027 4.507 4.480 0.000 0.000 0.293 333 M C 0.675 176.957 176.300 -0.030 0.000 1.201 333 M CA 0.465 55.754 55.300 -0.018 0.000 1.107 333 M CB -0.632 31.955 32.600 -0.022 0.000 1.405 333 M HN -0.052 nan 8.290 nan 0.000 0.486 334 D N -0.074 120.309 120.400 -0.028 0.000 2.351 334 D HA 0.132 4.772 4.640 0.000 0.000 0.216 334 D C 0.872 177.147 176.300 -0.041 0.000 0.968 334 D CA 1.225 55.206 54.000 -0.032 0.000 0.899 334 D CB 0.294 41.077 40.800 -0.028 0.000 0.907 334 D HN 0.764 nan 8.370 nan 0.000 0.514 335 G N -1.536 107.234 108.800 -0.049 0.000 2.650 335 G HA2 0.464 4.424 3.960 0.000 0.000 0.310 335 G HA3 0.464 4.424 3.960 0.000 0.000 0.310 335 G C -1.555 173.303 174.900 -0.070 0.000 1.270 335 G CA -0.761 44.305 45.100 -0.057 0.000 0.810 335 G HN -0.076 nan 8.290 nan 0.000 0.493 336 L N 0.310 121.486 121.223 -0.077 0.000 2.440 336 L HA 0.573 4.913 4.340 0.000 0.000 0.262 336 L C 1.511 178.286 176.870 -0.159 0.000 1.072 336 L CA -0.613 54.158 54.840 -0.115 0.000 0.798 336 L CB 0.437 42.440 42.059 -0.093 0.000 1.307 336 L HN 0.727 nan 8.230 nan 0.000 0.475 337 M N 0.124 119.590 119.600 -0.224 0.000 2.099 337 M HA -0.281 4.199 4.480 0.000 0.000 0.183 337 M C -0.285 175.914 176.300 -0.169 0.000 0.574 337 M CA 0.284 55.453 55.300 -0.219 0.000 0.414 337 M CB -1.633 30.769 32.600 -0.330 0.000 0.994 337 M HN 0.549 nan 8.290 nan 0.000 0.925 338 Q N 0.461 120.199 119.800 -0.103 0.000 2.283 338 Q HA 0.272 4.612 4.340 0.000 0.000 0.301 338 Q C 1.288 177.253 176.000 -0.059 0.000 1.063 338 Q CA 2.139 57.896 55.803 -0.077 0.000 0.952 338 Q CB 0.528 29.245 28.738 -0.034 0.000 1.166 338 Q HN 0.637 nan 8.270 nan 0.000 0.381 339 G N 1.025 109.772 108.800 -0.088 0.000 2.284 339 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 339 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 339 G C 0.230 174.968 174.900 -0.271 0.000 1.009 339 G CA -0.082 44.993 45.100 -0.041 0.000 0.625 339 G HN 0.969 nan 8.290 nan 0.000 0.501 340 A N 0.136 122.623 122.820 -0.555 0.000 2.246 340 A HA 0.611 4.931 4.320 0.000 0.000 0.291 340 A C -0.083 177.137 177.584 -0.606 0.000 1.103 340 A CA 0.064 51.405 52.037 -1.160 0.000 0.844 340 A CB 0.347 18.469 19.000 -1.463 0.000 1.136 340 A HN 0.192 nan 8.150 nan 0.000 0.500 341 D N -0.292 119.785 120.400 -0.539 0.000 2.390 341 D HA 0.258 4.898 4.640 0.000 0.000 0.249 341 D C 1.170 177.362 176.300 -0.181 0.000 1.144 341 D CA 0.139 53.986 54.000 -0.255 0.000 0.880 341 D CB 0.962 41.668 40.800 -0.156 0.000 1.182 341 D HN 0.438 nan 8.370 nan 0.000 0.451 342 R N 1.508 121.938 120.500 -0.117 0.000 2.159 342 R HA -0.142 4.198 4.340 0.000 0.000 0.237 342 R C 1.599 177.887 176.300 -0.021 0.000 1.131 342 R CA 1.208 57.264 56.100 -0.073 0.000 0.982 342 R CB -0.055 30.212 30.300 -0.056 0.000 0.868 342 R HN 0.537 nan 8.270 nan 0.000 0.453 343 D N 0.650 121.056 120.400 0.010 0.000 2.144 343 D HA -0.194 4.446 4.640 0.000 0.000 0.199 343 D C 1.636 178.058 176.300 0.204 0.000 0.984 343 D CA 1.164 55.219 54.000 0.093 0.000 0.834 343 D CB -0.277 40.575 40.800 0.087 0.000 0.955 343 D HN 0.247 nan 8.370 nan 0.000 0.465 344 L N 0.417 121.704 121.223 0.107 0.000 2.044 344 L HA -0.110 4.230 4.340 0.000 0.000 0.205 344 L C 2.900 179.754 176.870 -0.026 0.000 1.075 344 L CA 0.681 55.491 54.840 -0.051 0.000 0.747 344 L CB -0.241 41.689 42.059 -0.215 0.000 0.903 344 L HN -0.086 nan 8.230 nan 0.000 0.435 345 V N -0.625 119.266 119.914 -0.037 0.000 2.343 345 V HA -0.297 3.823 4.120 0.000 0.000 0.247 345 V C 2.549 178.739 176.094 0.159 0.000 1.051 345 V CA 1.641 63.973 62.300 0.054 0.000 1.036 345 V CB -0.613 31.197 31.823 -0.021 0.000 0.654 345 V HN 0.326 nan 8.190 nan 0.000 0.451 346 K N 0.485 120.933 120.400 0.081 0.000 2.034 346 K HA -0.203 4.117 4.320 0.000 0.000 0.214 346 K C 1.947 178.587 176.600 0.068 0.000 1.051 346 K CA 1.996 58.323 56.287 0.066 0.000 0.931 346 K CB -0.865 31.663 32.500 0.048 0.000 0.715 346 K HN 0.331 nan 8.250 nan 0.000 0.446 347 V N -0.527 119.438 119.914 0.086 0.000 2.255 347 V HA -0.259 3.861 4.120 0.000 0.000 0.247 347 V C 1.971 178.090 176.094 0.042 0.000 1.051 347 V CA 2.149 64.480 62.300 0.052 0.000 1.018 347 V CB -0.726 31.106 31.823 0.015 0.000 0.641 347 V HN 0.580 nan 8.190 nan 0.000 0.445 348 W N 0.614 121.878 121.300 -0.060 0.000 2.335 348 W HA -0.279 4.381 4.660 0.000 0.000 0.311 348 W C 2.680 179.201 176.519 0.004 0.000 1.213 348 W CA 2.227 59.553 57.345 -0.032 0.000 1.274 348 W CB -0.290 29.140 29.460 -0.050 0.000 1.148 348 W HN 0.229 nan 8.180 nan 0.000 0.498 349 Q N 0.474 120.285 119.800 0.020 0.000 2.124 349 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 349 Q C 2.072 177.909 176.000 -0.270 0.000 0.977 349 Q CA 1.842 57.484 55.803 -0.268 0.000 0.850 349 Q CB -0.168 28.583 28.738 0.022 0.000 0.901 349 Q HN 0.034 nan 8.270 nan 0.000 0.429 350 K N 0.569 120.891 120.400 -0.130 0.000 2.032 350 K HA -0.212 4.108 4.320 0.000 0.000 0.209 350 K C 1.812 178.360 176.600 -0.088 0.000 1.048 350 K CA 1.791 58.029 56.287 -0.082 0.000 0.927 350 K CB -0.241 32.238 32.500 -0.036 0.000 0.712 350 K HN 0.296 nan 8.250 nan 0.000 0.441 351 Q N -0.139 119.579 119.800 -0.136 0.000 2.436 351 Q HA -0.016 4.324 4.340 0.000 0.000 0.209 351 Q C 0.416 176.385 176.000 -0.051 0.000 0.965 351 Q CA 0.934 56.692 55.803 -0.075 0.000 0.910 351 Q CB 0.239 28.925 28.738 -0.087 0.000 0.980 351 Q HN 0.323 nan 8.270 nan 0.000 0.491 352 N N -0.501 118.019 118.700 -0.302 0.000 2.143 352 N HA 0.002 4.742 4.740 0.000 0.000 0.222 352 N C 0.445 175.808 175.510 -0.246 0.000 1.264 352 N CA -0.043 52.786 53.050 -0.368 0.000 0.897 352 N CB 0.410 38.523 38.487 -0.622 0.000 1.092 352 N HN 0.240 nan 8.380 nan 0.000 0.516 353 E N 1.181 121.310 120.200 -0.118 0.000 2.136 353 E HA -0.243 4.107 4.350 0.000 0.000 0.202 353 E C 1.387 178.038 176.600 0.085 0.000 1.019 353 E CA 1.602 58.011 56.400 0.015 0.000 0.819 353 E CB -0.169 29.535 29.700 0.007 0.000 0.739 353 E HN 0.555 nan 8.360 nan 0.000 0.458 354 Y N -0.158 120.160 120.300 0.031 0.000 2.651 354 Y HA -0.058 4.492 4.550 0.000 0.000 0.296 354 Y C 1.542 177.437 175.900 -0.009 0.000 1.150 354 Y CA 0.656 58.768 58.100 0.021 0.000 1.348 354 Y CB -0.302 38.155 38.460 -0.005 0.000 0.983 354 Y HN -0.103 nan 8.280 nan 0.000 0.555 355 R N -0.501 119.425 120.500 -0.956 0.000 2.246 355 R HA 0.150 4.490 4.340 0.000 0.000 0.199 355 R C -0.660 175.239 176.300 -0.669 0.000 0.984 355 R CA 0.154 55.706 56.100 -0.912 0.000 1.015 355 R CB -0.013 29.626 30.300 -1.101 0.000 0.930 355 R HN 0.220 nan 8.270 nan 0.000 0.475 356 F N -0.161 119.688 119.950 -0.169 0.000 2.483 356 F HA 0.245 4.772 4.527 0.000 0.000 0.329 356 F C 1.160 176.946 175.800 -0.022 0.000 1.064 356 F CA -1.085 56.876 58.000 -0.065 0.000 0.986 356 F CB 1.002 39.971 39.000 -0.052 0.000 1.218 356 F HN -0.272 nan 8.300 nan 0.000 0.484 357 D N 0.159 120.678 120.400 0.199 0.000 2.290 357 D HA 0.030 4.670 4.640 0.000 0.000 0.224 357 D C -0.280 176.099 176.300 0.132 0.000 0.967 357 D CA 1.276 55.357 54.000 0.135 0.000 0.893 357 D CB 0.074 40.948 40.800 0.122 0.000 1.037 357 D HN 0.413 nan 8.370 nan 0.000 0.477 358 N N -0.066 118.724 118.700 0.150 0.000 2.410 358 N HA 0.354 5.094 4.740 0.000 0.000 0.287 358 N C -0.846 174.673 175.510 0.016 0.000 1.044 358 N CA -0.289 52.806 53.050 0.075 0.000 0.881 358 N CB 2.620 41.141 38.487 0.058 0.000 1.405 358 N HN -0.103 nan 8.380 nan 0.000 0.490 359 I N 2.518 123.049 120.570 -0.066 0.000 2.316 359 I HA 0.245 4.415 4.170 0.000 0.000 0.286 359 I C -0.318 175.710 176.117 -0.148 0.000 1.107 359 I CA -0.249 60.936 61.300 -0.192 0.000 1.219 359 I CB 0.068 37.901 38.000 -0.279 0.000 1.455 359 I HN 0.401 nan 8.210 nan 0.000 0.498 360 M N 5.517 125.011 119.600 -0.176 0.000 2.201 360 M HA 0.252 4.732 4.480 0.000 0.000 0.345 360 M C -0.287 175.910 176.300 -0.172 0.000 1.352 360 M CA 0.047 55.232 55.300 -0.191 0.000 1.218 360 M CB 1.051 33.453 32.600 -0.330 0.000 1.512 360 M HN 0.263 nan 8.290 nan 0.000 0.447 361 V N 3.809 123.653 119.914 -0.117 0.000 3.093 361 V HA 0.363 4.483 4.120 0.000 0.000 0.320 361 V C 0.511 176.568 176.094 -0.062 0.000 1.093 361 V CA -0.490 61.756 62.300 -0.089 0.000 1.016 361 V CB 1.944 33.721 31.823 -0.076 0.000 1.096 361 V HN 1.002 nan 8.190 nan 0.000 0.452 362 N N 0.968 119.642 118.700 -0.045 0.000 2.701 362 N HA -0.171 4.570 4.740 0.000 0.000 0.250 362 N C -0.314 175.184 175.510 -0.020 0.000 1.046 362 N CA 0.892 53.926 53.050 -0.026 0.000 0.733 362 N CB -0.615 37.860 38.487 -0.020 0.000 0.973 362 N HN 0.856 nan 8.380 nan 0.000 0.541 363 T N -2.717 111.820 114.554 -0.029 0.000 2.893 363 T HA 0.467 4.817 4.350 0.000 0.000 0.291 363 T C -0.487 174.231 174.700 0.029 0.000 1.028 363 T CA -1.119 60.976 62.100 -0.009 0.000 0.995 363 T CB 2.405 71.240 68.868 -0.055 0.000 1.051 363 T HN -0.095 nan 8.240 nan 0.000 0.470 364 K N 2.299 122.744 120.400 0.075 0.000 2.211 364 K HA 0.385 4.705 4.320 0.000 0.000 0.275 364 K C -0.296 176.419 176.600 0.192 0.000 1.024 364 K CA -0.584 55.759 56.287 0.093 0.000 0.887 364 K CB 1.499 34.020 32.500 0.035 0.000 1.084 364 K HN 0.663 nan 8.250 nan 0.000 0.463 365 T N 2.196 116.893 114.554 0.239 0.000 2.727 365 T HA 0.035 4.385 4.350 0.000 0.000 0.295 365 T C 1.226 175.874 174.700 -0.086 0.000 0.915 365 T CA -0.246 62.052 62.100 0.330 0.000 1.066 365 T CB 0.871 70.002 68.868 0.437 0.000 0.891 365 T HN 0.463 nan 8.240 nan 0.000 0.516 366 V N 2.945 122.775 119.914 -0.140 0.000 2.627 366 V HA 0.593 4.713 4.120 0.000 0.000 0.239 366 V C 0.878 176.762 176.094 -0.350 0.000 1.077 366 V CA 0.732 62.832 62.300 -0.332 0.000 1.103 366 V CB -0.204 31.514 31.823 -0.175 0.000 0.802 366 V HN 0.860 nan 8.190 nan 0.000 0.482 367 A N 0.232 122.948 122.820 -0.173 0.000 2.306 367 A HA 0.718 5.038 4.320 0.000 0.000 0.314 367 A C -0.873 176.716 177.584 0.008 0.000 1.164 367 A CA -0.290 51.704 52.037 -0.071 0.000 0.822 367 A CB 1.476 20.442 19.000 -0.056 0.000 1.130 367 A HN 0.719 nan 8.150 nan 0.000 0.496 368 V N 2.898 122.882 119.914 0.118 0.000 2.501 368 V HA 0.308 4.428 4.120 0.000 0.000 0.277 368 V C -0.977 175.188 176.094 0.119 0.000 1.004 368 V CA -0.372 62.013 62.300 0.142 0.000 0.862 368 V CB 0.882 32.826 31.823 0.201 0.000 1.035 368 V HN 0.974 nan 8.190 nan 0.000 0.448 369 E N 5.386 125.648 120.200 0.105 0.000 2.220 369 E HA 0.450 4.801 4.350 0.000 0.000 0.256 369 E C -2.924 173.750 176.600 0.123 0.000 0.881 369 E CA -2.033 54.421 56.400 0.090 0.000 0.766 369 E CB 2.505 32.238 29.700 0.055 0.000 1.187 369 E HN 0.367 nan 8.360 nan 0.000 0.419 370 P HA 0.038 nan 4.420 nan 0.000 0.268 370 P C -0.692 176.674 177.300 0.110 0.000 1.205 370 P CA -0.022 63.144 63.100 0.110 0.000 0.771 370 P CB 0.750 32.492 31.700 0.071 0.000 0.858 371 K N 1.215 121.711 120.400 0.160 0.000 2.433 371 K HA 0.178 4.498 4.320 0.000 0.000 0.252 371 K C 1.002 177.665 176.600 0.105 0.000 1.015 371 K CA -0.746 55.606 56.287 0.109 0.000 0.860 371 K CB 1.680 34.235 32.500 0.092 0.000 1.359 371 K HN 0.381 nan 8.250 nan 0.000 0.452 372 E N 1.282 121.522 120.200 0.065 0.000 2.160 372 E HA -0.204 4.146 4.350 0.000 0.000 0.195 372 E C 0.111 176.757 176.600 0.078 0.000 0.991 372 E CA 1.547 57.981 56.400 0.057 0.000 0.810 372 E CB 0.173 29.893 29.700 0.034 0.000 0.742 372 E HN 0.566 nan 8.360 nan 0.000 0.466 373 D N -0.541 119.933 120.400 0.124 0.000 3.071 373 D HA 0.212 4.852 4.640 0.000 0.000 0.259 373 D C 0.411 176.800 176.300 0.148 0.000 1.331 373 D CA 0.392 54.473 54.000 0.135 0.000 0.861 373 D CB 0.042 40.934 40.800 0.155 0.000 1.059 373 D HN 0.260 nan 8.370 nan 0.000 0.486 374 G N -0.428 108.441 108.800 0.116 0.000 2.699 374 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 374 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 374 G C -0.499 174.480 174.900 0.131 0.000 1.301 374 G CA -0.522 44.618 45.100 0.066 0.000 0.816 374 G HN 0.304 nan 8.290 nan 0.000 0.595 375 V N 1.226 121.191 119.914 0.086 0.000 2.446 375 V HA 0.327 4.447 4.120 0.000 0.000 0.276 375 V C 0.102 176.252 176.094 0.094 0.000 1.030 375 V CA 0.182 62.561 62.300 0.132 0.000 1.033 375 V CB 0.183 32.077 31.823 0.119 0.000 0.993 375 V HN 0.542 nan 8.190 nan 0.000 0.477 376 Y N 3.846 124.172 120.300 0.044 0.000 2.353 376 Y HA 0.562 5.112 4.550 0.000 0.000 0.340 376 Y C 0.180 176.079 175.900 -0.002 0.000 0.972 376 Y CA -0.371 57.731 58.100 0.003 0.000 1.157 376 Y CB 1.905 40.348 38.460 -0.028 0.000 1.157 376 Y HN 0.492 nan 8.280 nan 0.000 0.495 377 V N 3.858 123.807 119.914 0.060 0.000 2.588 377 V HA 0.602 4.722 4.120 0.000 0.000 0.304 377 V C -0.607 175.220 176.094 -0.445 0.000 1.042 377 V CA -0.331 61.891 62.300 -0.129 0.000 0.877 377 V CB 1.867 33.629 31.823 -0.102 0.000 0.996 377 V HN 0.737 nan 8.190 nan 0.000 0.425 378 T N 7.886 122.202 114.554 -0.397 0.000 2.806 378 T HA 0.672 5.022 4.350 0.000 0.000 0.290 378 T C -0.758 173.657 174.700 -0.474 0.000 0.966 378 T CA 0.202 62.091 62.100 -0.352 0.000 1.060 378 T CB 0.593 69.376 68.868 -0.142 0.000 0.927 378 T HN 0.509 nan 8.240 nan 0.000 0.485 379 F N 1.204 121.187 119.950 0.055 0.000 2.556 379 F HA 0.670 5.197 4.527 0.000 0.000 0.327 379 F C 0.462 176.268 175.800 0.010 0.000 1.059 379 F CA -1.426 56.594 58.000 0.034 0.000 0.953 379 F CB 1.574 40.606 39.000 0.053 0.000 1.227 379 F HN 0.362 nan 8.300 nan 0.000 0.478 380 E N 0.115 120.433 120.200 0.197 0.000 2.222 380 E HA 0.719 5.069 4.350 0.000 0.000 0.267 380 E C -0.014 176.638 176.600 0.086 0.000 0.884 380 E CA -0.239 56.218 56.400 0.096 0.000 0.764 380 E CB 1.750 31.472 29.700 0.037 0.000 1.169 380 E HN 0.794 nan 8.360 nan 0.000 0.413 381 G N 1.895 110.732 108.800 0.060 0.000 2.553 381 G HA2 0.480 4.440 3.960 0.000 0.000 0.106 381 G HA3 0.480 4.440 3.960 0.000 0.000 0.106 381 G C -1.264 173.653 174.900 0.028 0.000 1.126 381 G CA -0.078 45.044 45.100 0.036 0.000 1.075 381 G HN 0.854 nan 8.290 nan 0.000 0.472 382 A N -0.915 121.915 122.820 0.016 0.000 2.515 382 A HA 0.780 5.100 4.320 0.000 0.000 0.296 382 A C 0.648 178.238 177.584 0.010 0.000 1.094 382 A CA 0.571 52.616 52.037 0.013 0.000 0.718 382 A CB 1.086 20.088 19.000 0.004 0.000 1.307 382 A HN 1.784 nan 8.150 nan 0.000 0.408 383 N N -1.317 117.391 118.700 0.014 0.000 2.678 383 N HA -0.217 4.523 4.740 0.000 0.000 0.249 383 N C 0.096 175.617 175.510 0.018 0.000 1.119 383 N CA 0.734 53.791 53.050 0.011 0.000 0.718 383 N CB -0.495 37.989 38.487 -0.005 0.000 1.060 383 N HN 1.274 nan 8.380 nan 0.000 0.552 384 A N 0.883 123.730 122.820 0.044 0.000 2.273 384 A HA 0.568 4.888 4.320 0.000 0.000 0.315 384 A C -2.320 175.341 177.584 0.129 0.000 1.256 384 A CA -1.219 50.872 52.037 0.090 0.000 0.851 384 A CB 1.011 20.082 19.000 0.118 0.000 1.172 384 A HN 0.012 nan 8.150 nan 0.000 0.508 385 P HA -0.002 nan 4.420 nan 0.000 0.258 385 P C 0.043 177.420 177.300 0.127 0.000 1.172 385 P CA 0.275 63.459 63.100 0.141 0.000 0.762 385 P CB 0.477 32.280 31.700 0.171 0.000 0.764 386 K N 1.273 121.722 120.400 0.081 0.000 2.365 386 K HA -0.041 4.279 4.320 0.000 0.000 0.199 386 K C 0.424 177.055 176.600 0.051 0.000 1.045 386 K CA 0.807 57.131 56.287 0.062 0.000 0.962 386 K CB -0.290 32.235 32.500 0.042 0.000 0.759 386 K HN 0.502 nan 8.250 nan 0.000 0.469 387 E N 1.880 122.114 120.200 0.056 0.000 2.229 387 E HA 0.161 4.511 4.350 0.000 0.000 0.283 387 E C -2.450 174.178 176.600 0.048 0.000 1.030 387 E CA -2.425 54.002 56.400 0.045 0.000 0.836 387 E CB 0.639 30.364 29.700 0.042 0.000 1.068 387 E HN -0.044 nan 8.360 nan 0.000 0.401 388 P HA -0.088 nan 4.420 nan 0.000 0.264 388 P C -0.800 176.518 177.300 0.030 0.000 1.183 388 P CA 0.203 63.313 63.100 0.018 0.000 0.763 388 P CB 0.535 32.265 31.700 0.051 0.000 0.807 389 Q N 2.364 122.128 119.800 -0.059 0.000 2.227 389 Q HA 0.391 4.731 4.340 0.000 0.000 0.245 389 Q C 0.009 175.676 176.000 -0.555 0.000 0.926 389 Q CA -0.325 55.335 55.803 -0.239 0.000 0.895 389 Q CB 1.839 30.516 28.738 -0.101 0.000 1.230 389 Q HN 0.403 nan 8.270 nan 0.000 0.450 390 R N 1.318 121.288 120.500 -0.884 0.000 2.562 390 R HA 0.518 4.858 4.340 0.000 0.000 0.298 390 R C -1.425 174.260 176.300 -1.024 0.000 0.961 390 R CA -0.341 55.112 56.100 -1.079 0.000 0.881 390 R CB 0.974 30.488 30.300 -1.309 0.000 1.159 390 R HN 0.560 nan 8.270 nan 0.000 0.450 391 Y N 0.833 120.988 120.300 -0.242 0.000 2.553 391 Y HA 0.226 4.776 4.550 0.000 0.000 0.347 391 Y C 0.397 176.239 175.900 -0.096 0.000 1.019 391 Y CA -0.939 57.092 58.100 -0.114 0.000 1.032 391 Y CB 1.987 40.419 38.460 -0.046 0.000 1.284 391 Y HN 0.557 nan 8.280 nan 0.000 0.466 392 D N 1.203 121.659 120.400 0.093 0.000 2.349 392 D HA 0.356 4.996 4.640 0.000 0.000 0.224 392 D C -0.009 176.318 176.300 0.046 0.000 1.029 392 D CA 0.662 54.689 54.000 0.045 0.000 0.879 392 D CB 0.351 41.170 40.800 0.031 0.000 0.906 392 D HN 0.537 nan 8.370 nan 0.000 0.528 393 A N -0.017 122.845 122.820 0.070 0.000 2.581 393 A HA 0.468 4.788 4.320 0.000 0.000 0.294 393 A C -1.442 176.123 177.584 -0.032 0.000 1.035 393 A CA -0.756 51.283 52.037 0.003 0.000 0.684 393 A CB 1.134 20.095 19.000 -0.065 0.000 1.282 393 A HN 0.137 nan 8.150 nan 0.000 0.417 394 V N 0.072 119.950 119.914 -0.060 0.000 2.638 394 V HA 0.841 4.961 4.120 0.000 0.000 0.306 394 V C -1.228 174.809 176.094 -0.095 0.000 1.052 394 V CA -0.786 61.452 62.300 -0.104 0.000 0.885 394 V CB 1.420 33.199 31.823 -0.074 0.000 0.999 394 V HN 1.773 nan 8.190 nan 0.000 0.424 395 L N 7.148 128.304 121.223 -0.112 0.000 2.255 395 L HA 0.657 4.997 4.340 0.000 0.000 0.289 395 L C -0.257 176.581 176.870 -0.053 0.000 1.046 395 L CA -0.138 54.648 54.840 -0.089 0.000 0.816 395 L CB 1.233 43.233 42.059 -0.099 0.000 1.197 395 L HN 0.653 nan 8.230 nan 0.000 0.427 396 V N 5.402 125.290 119.914 -0.044 0.000 2.353 396 V HA 0.593 4.713 4.120 0.000 0.000 0.264 396 V C 0.896 176.977 176.094 -0.021 0.000 1.049 396 V CA 0.082 62.361 62.300 -0.035 0.000 0.896 396 V CB 0.439 32.229 31.823 -0.056 0.000 1.025 396 V HN 0.932 nan 8.190 nan 0.000 0.475 397 A N 3.784 126.599 122.820 -0.009 0.000 2.985 397 A HA 0.704 5.024 4.320 0.000 0.000 0.303 397 A C 1.416 179.004 177.584 0.007 0.000 1.048 397 A CA 0.326 52.365 52.037 0.002 0.000 1.016 397 A CB 0.327 19.333 19.000 0.010 0.000 1.118 397 A HN 1.008 nan 8.150 nan 0.000 0.529 398 A N -0.338 122.484 122.820 0.003 0.000 2.239 398 A HA 0.498 4.818 4.320 0.000 0.000 0.209 398 A C 1.321 178.916 177.584 0.018 0.000 1.171 398 A CA 1.239 53.284 52.037 0.013 0.000 0.768 398 A CB -0.408 18.595 19.000 0.005 0.000 0.790 398 A HN 2.088 nan 8.150 nan 0.000 0.478 399 G N -1.613 107.197 108.800 0.017 0.000 2.334 399 G HA2 0.297 4.257 3.960 0.000 0.000 0.315 399 G HA3 0.297 4.257 3.960 0.000 0.000 0.315 399 G C -1.044 173.868 174.900 0.021 0.000 1.284 399 G CA -0.916 44.200 45.100 0.027 0.000 0.985 399 G HN 0.419 nan 8.290 nan 0.000 0.504 400 R N -0.685 119.831 120.500 0.027 0.000 2.621 400 R HA 0.725 5.065 4.340 0.000 0.000 0.284 400 R C -0.202 176.093 176.300 -0.008 0.000 0.998 400 R CA -0.179 55.927 56.100 0.010 0.000 0.895 400 R CB 2.215 32.526 30.300 0.017 0.000 1.195 400 R HN 1.195 nan 8.270 nan 0.000 0.450 401 A N 3.909 126.700 122.820 -0.048 0.000 2.305 401 A HA 0.657 4.977 4.320 0.000 0.000 0.322 401 A C -2.380 175.091 177.584 -0.188 0.000 1.187 401 A CA -1.868 50.099 52.037 -0.117 0.000 0.825 401 A CB 0.657 19.601 19.000 -0.094 0.000 1.164 401 A HN 0.400 nan 8.150 nan 0.000 0.498 402 P HA 0.161 nan 4.420 nan 0.000 0.274 402 P C -0.624 176.514 177.300 -0.269 0.000 1.231 402 P CA -0.300 62.551 63.100 -0.415 0.000 0.790 402 P CB 0.639 31.764 31.700 -0.959 0.000 0.951 403 N N 0.276 118.878 118.700 -0.163 0.000 2.378 403 N HA 0.114 4.855 4.740 0.000 0.000 0.243 403 N C 1.785 177.242 175.510 -0.088 0.000 1.137 403 N CA -0.232 52.751 53.050 -0.112 0.000 0.862 403 N CB -0.151 38.288 38.487 -0.080 0.000 1.116 403 N HN 0.510 nan 8.380 nan 0.000 0.499 404 G N 1.367 110.108 108.800 -0.099 0.000 2.440 404 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 404 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 404 G C 1.428 176.318 174.900 -0.017 0.000 1.154 404 G CA 0.624 45.700 45.100 -0.039 0.000 0.767 404 G HN 0.266 nan 8.290 nan 0.000 0.552 405 K N -0.205 120.172 120.400 -0.038 0.000 2.574 405 K HA 0.174 4.494 4.320 0.000 0.000 0.193 405 K C 0.941 177.534 176.600 -0.013 0.000 1.035 405 K CA 0.149 56.426 56.287 -0.017 0.000 0.982 405 K CB -0.063 32.422 32.500 -0.025 0.000 0.795 405 K HN 0.318 nan 8.250 nan 0.000 0.491 406 L N 0.965 122.175 121.223 -0.023 0.000 3.062 406 L HA 0.278 4.618 4.340 0.000 0.000 0.255 406 L C 0.722 177.577 176.870 -0.025 0.000 1.274 406 L CA -0.067 54.758 54.840 -0.025 0.000 1.047 406 L CB 0.100 42.133 42.059 -0.043 0.000 1.402 406 L HN 0.114 nan 8.230 nan 0.000 0.550 407 I N -4.658 115.917 120.570 0.009 0.000 4.310 407 I HA 0.270 4.440 4.170 0.000 0.000 0.328 407 I C 0.344 176.510 176.117 0.082 0.000 1.406 407 I CA -0.303 60.997 61.300 -0.000 0.000 1.174 407 I CB 0.508 38.502 38.000 -0.010 0.000 1.279 407 I HN 0.099 nan 8.210 nan 0.000 0.471 408 S N 1.733 117.492 115.700 0.097 0.000 3.706 408 S HA -0.246 4.224 4.470 0.000 0.000 0.363 408 S C 1.382 176.136 174.600 0.256 0.000 0.999 408 S CA 0.639 58.920 58.200 0.135 0.000 1.143 408 S CB -1.747 61.522 63.200 0.114 0.000 0.902 408 S HN 0.835 nan 8.310 nan 0.000 0.476 409 A N 1.326 124.284 122.820 0.230 0.000 1.972 409 A HA -0.150 4.170 4.320 0.000 0.000 0.219 409 A C 2.222 179.802 177.584 -0.006 0.000 1.169 409 A CA 1.534 53.667 52.037 0.160 0.000 0.635 409 A CB -0.348 18.698 19.000 0.076 0.000 0.810 409 A HN 0.837 nan 8.150 nan 0.000 0.446 410 E N 1.327 121.549 120.200 0.036 0.000 2.204 410 E HA -0.210 4.140 4.350 0.000 0.000 0.195 410 E C 1.256 177.863 176.600 0.011 0.000 0.990 410 E CA 1.542 57.947 56.400 0.009 0.000 0.821 410 E CB -0.556 29.156 29.700 0.020 0.000 0.750 410 E HN 0.665 nan 8.360 nan 0.000 0.477 411 K N 0.338 120.773 120.400 0.059 0.000 2.486 411 K HA 0.187 4.507 4.320 0.000 0.000 0.194 411 K C 1.611 178.228 176.600 0.028 0.000 1.033 411 K CA 0.755 57.088 56.287 0.076 0.000 1.004 411 K CB 0.213 32.799 32.500 0.143 0.000 0.798 411 K HN 0.211 nan 8.250 nan 0.000 0.495 412 A N 0.322 123.065 122.820 -0.129 0.000 2.303 412 A HA 0.321 4.641 4.320 0.000 0.000 0.217 412 A C 1.405 178.863 177.584 -0.209 0.000 1.205 412 A CA 0.598 52.459 52.037 -0.293 0.000 0.875 412 A CB 0.144 18.581 19.000 -0.939 0.000 0.910 412 A HN 0.332 nan 8.150 nan 0.000 0.501 413 G N -1.142 107.574 108.800 -0.140 0.000 2.195 413 G HA2 -0.217 3.743 3.960 0.000 0.000 0.246 413 G HA3 -0.217 3.743 3.960 0.000 0.000 0.246 413 G C 0.274 175.102 174.900 -0.120 0.000 0.984 413 G CA 0.056 45.102 45.100 -0.091 0.000 0.633 413 G HN 0.826 nan 8.290 nan 0.000 0.525 414 V N 1.602 121.396 119.914 -0.200 0.000 2.599 414 V HA 0.453 4.573 4.120 0.000 0.000 0.300 414 V C 1.085 177.123 176.094 -0.092 0.000 1.034 414 V CA 0.423 62.614 62.300 -0.182 0.000 1.115 414 V CB 0.998 32.653 31.823 -0.280 0.000 0.934 414 V HN 1.205 nan 8.190 nan 0.000 0.485 415 A N 5.645 128.430 122.820 -0.058 0.000 2.301 415 A HA 0.702 5.022 4.320 0.000 0.000 0.298 415 A C -0.467 177.115 177.584 -0.003 0.000 1.185 415 A CA -0.399 51.625 52.037 -0.023 0.000 0.830 415 A CB 0.933 19.925 19.000 -0.013 0.000 1.112 415 A HN 0.654 nan 8.150 nan 0.000 0.508 416 V N 2.288 122.208 119.914 0.010 0.000 2.628 416 V HA 0.501 4.621 4.120 0.000 0.000 0.306 416 V C 0.857 176.975 176.094 0.041 0.000 1.045 416 V CA -0.093 62.223 62.300 0.028 0.000 0.905 416 V CB 2.112 33.946 31.823 0.018 0.000 0.997 416 V HN 1.138 nan 8.190 nan 0.000 0.436 417 T N -0.009 114.590 114.554 0.074 0.000 2.856 417 T HA 0.067 4.417 4.350 0.000 0.000 0.306 417 T C 0.757 175.497 174.700 0.066 0.000 1.062 417 T CA -0.239 61.912 62.100 0.086 0.000 1.083 417 T CB 0.581 69.539 68.868 0.150 0.000 0.984 417 T HN 0.622 nan 8.240 nan 0.000 0.542 418 D N 0.378 120.814 120.400 0.059 0.000 2.218 418 D HA -0.054 4.586 4.640 0.000 0.000 0.204 418 D C 2.050 178.376 176.300 0.043 0.000 0.976 418 D CA 0.806 54.832 54.000 0.043 0.000 0.853 418 D CB -0.194 40.630 40.800 0.040 0.000 0.939 418 D HN 0.464 nan 8.370 nan 0.000 0.481 419 R N -0.289 120.262 120.500 0.086 0.000 2.189 419 R HA 0.062 4.402 4.340 0.000 0.000 0.218 419 R C 1.316 177.593 176.300 -0.037 0.000 1.074 419 R CA 1.217 57.374 56.100 0.094 0.000 0.991 419 R CB -0.175 30.276 30.300 0.251 0.000 0.883 419 R HN 0.231 nan 8.270 nan 0.000 0.457 420 G N -2.631 106.147 108.800 -0.036 0.000 2.192 420 G HA2 -0.197 3.763 3.960 0.000 0.000 0.193 420 G HA3 -0.197 3.763 3.960 0.000 0.000 0.193 420 G C 0.001 174.769 174.900 -0.219 0.000 0.999 420 G CA -0.182 44.822 45.100 -0.161 0.000 0.659 420 G HN 0.167 nan 8.290 nan 0.000 0.503 421 F N 0.405 120.357 119.950 0.004 0.000 2.370 421 F HA 0.706 5.233 4.527 0.000 0.000 0.319 421 F C 1.184 176.982 175.800 -0.002 0.000 1.129 421 F CA -0.875 57.125 58.000 0.000 0.000 1.109 421 F CB 0.848 39.849 39.000 0.001 0.000 1.262 421 F HN -0.105 nan 8.300 nan 0.000 0.534 422 I N 2.297 122.991 120.570 0.207 0.000 2.412 422 I HA 0.147 4.317 4.170 0.000 0.000 0.279 422 I C -0.361 175.816 176.117 0.100 0.000 1.063 422 I CA -0.622 60.740 61.300 0.103 0.000 1.193 422 I CB 0.265 38.300 38.000 0.057 0.000 1.370 422 I HN 0.526 nan 8.210 nan 0.000 0.479 423 E N 5.088 125.336 120.200 0.080 0.000 2.415 423 E HA 0.243 4.593 4.350 0.000 0.000 0.262 423 E C -0.411 176.210 176.600 0.035 0.000 1.038 423 E CA 0.017 56.444 56.400 0.045 0.000 0.921 423 E CB 1.997 31.713 29.700 0.027 0.000 0.950 423 E HN 0.233 nan 8.360 nan 0.000 0.438 424 V N 1.117 121.052 119.914 0.035 0.000 3.156 424 V HA 0.184 4.305 4.120 0.000 0.000 0.310 424 V C -1.152 174.976 176.094 0.056 0.000 1.234 424 V CA -0.716 61.608 62.300 0.041 0.000 1.065 424 V CB 2.470 34.316 31.823 0.040 0.000 1.088 424 V HN 0.878 nan 8.190 nan 0.000 0.451 425 D N 0.150 120.597 120.400 0.077 0.000 2.442 425 D HA 0.359 4.999 4.640 0.000 0.000 0.254 425 D C 0.318 176.695 176.300 0.129 0.000 1.069 425 D CA -0.689 53.370 54.000 0.098 0.000 1.017 425 D CB 0.942 41.803 40.800 0.103 0.000 1.172 425 D HN 0.278 nan 8.370 nan 0.000 0.561 426 K N -0.890 119.613 120.400 0.171 0.000 2.444 426 K HA -0.173 4.147 4.320 0.000 0.000 0.200 426 K C 1.340 178.072 176.600 0.220 0.000 1.045 426 K CA 1.399 57.830 56.287 0.240 0.000 0.934 426 K CB -0.187 32.488 32.500 0.292 0.000 0.756 426 K HN 0.416 nan 8.250 nan 0.000 0.477 427 Q N -0.877 119.009 119.800 0.143 0.000 2.319 427 Q HA 0.165 4.505 4.340 0.000 0.000 0.202 427 Q C 0.006 176.021 176.000 0.026 0.000 0.896 427 Q CA 0.017 55.836 55.803 0.027 0.000 0.942 427 Q CB 0.558 29.317 28.738 0.034 0.000 1.083 427 Q HN 0.155 nan 8.270 nan 0.000 0.510 428 M N -1.125 118.515 119.600 0.067 0.000 2.949 428 M HA -0.199 4.282 4.480 0.000 0.000 0.194 428 M C -0.294 176.151 176.300 0.242 0.000 0.618 428 M CA 1.246 56.584 55.300 0.063 0.000 0.742 428 M CB -1.405 31.145 32.600 -0.083 0.000 2.662 428 M HN 0.185 nan 8.290 nan 0.000 0.291 429 R N 1.460 122.156 120.500 0.326 0.000 2.623 429 R HA 0.343 4.683 4.340 0.000 0.000 0.271 429 R C 1.126 177.448 176.300 0.037 0.000 1.043 429 R CA 0.985 57.196 56.100 0.185 0.000 1.083 429 R CB 0.334 30.689 30.300 0.090 0.000 0.974 429 R HN 0.568 nan 8.270 nan 0.000 0.436 430 T N -1.831 112.683 114.554 -0.067 0.000 2.867 430 T HA 0.045 4.395 4.350 0.000 0.000 0.286 430 T C 1.326 175.986 174.700 -0.068 0.000 1.022 430 T CA -0.379 61.683 62.100 -0.063 0.000 0.933 430 T CB 0.483 69.283 68.868 -0.113 0.000 1.280 430 T HN 0.730 nan 8.240 nan 0.000 0.566 431 N N -0.620 118.046 118.700 -0.057 0.000 2.205 431 N HA -0.083 4.657 4.740 0.000 0.000 0.186 431 N C 0.170 175.642 175.510 -0.063 0.000 1.015 431 N CA 0.399 53.424 53.050 -0.043 0.000 0.862 431 N CB -0.385 38.083 38.487 -0.032 0.000 0.986 431 N HN 0.311 nan 8.380 nan 0.000 0.429 432 V N 2.398 122.242 119.914 -0.116 0.000 2.387 432 V HA 0.128 4.248 4.120 0.000 0.000 0.260 432 V C -1.341 174.661 176.094 -0.153 0.000 1.054 432 V CA -1.163 61.063 62.300 -0.123 0.000 0.967 432 V CB 1.063 32.752 31.823 -0.222 0.000 1.036 432 V HN 0.084 nan 8.190 nan 0.000 0.481 433 P HA -0.192 nan 4.420 nan 0.000 0.218 433 P C 0.991 178.208 177.300 -0.139 0.000 1.146 433 P CA 1.502 64.570 63.100 -0.053 0.000 0.820 433 P CB -0.019 31.702 31.700 0.035 0.000 0.778 434 H N -3.261 115.629 119.070 -0.299 0.000 2.594 434 H HA 0.339 4.895 4.556 0.000 0.000 0.279 434 H C 0.275 175.291 175.328 -0.519 0.000 1.042 434 H CA -0.347 55.493 56.048 -0.346 0.000 1.177 434 H CB -0.309 29.376 29.762 -0.129 0.000 1.524 434 H HN 0.145 nan 8.280 nan 0.000 0.537 435 I N 2.152 122.230 120.570 -0.820 0.000 2.411 435 I HA 0.228 4.398 4.170 0.000 0.000 0.284 435 I C -1.064 174.704 176.117 -0.581 0.000 1.012 435 I CA -0.924 59.941 61.300 -0.725 0.000 1.119 435 I CB 1.045 38.625 38.000 -0.700 0.000 1.261 435 I HN -0.078 nan 8.210 nan 0.000 0.448 436 Y N 4.705 124.895 120.300 -0.182 0.000 2.457 436 Y HA 0.776 5.326 4.550 0.000 0.000 0.333 436 Y C 0.353 176.183 175.900 -0.118 0.000 1.119 436 Y CA -0.982 57.041 58.100 -0.129 0.000 1.143 436 Y CB 1.601 39.992 38.460 -0.117 0.000 1.230 436 Y HN 0.513 nan 8.280 nan 0.000 0.469 437 A N 3.340 126.212 122.820 0.086 0.000 2.393 437 A HA 0.874 5.194 4.320 0.000 0.000 0.306 437 A C -0.960 176.619 177.584 -0.008 0.000 1.050 437 A CA -0.654 51.396 52.037 0.022 0.000 0.724 437 A CB 0.784 19.795 19.000 0.018 0.000 1.248 437 A HN 0.807 nan 8.150 nan 0.000 0.424 438 I N -1.008 119.536 120.570 -0.044 0.000 3.174 438 I HA 0.945 5.115 4.170 0.000 0.000 0.313 438 I C 0.485 176.555 176.117 -0.079 0.000 1.155 438 I CA -0.243 60.999 61.300 -0.095 0.000 0.977 438 I CB 2.006 39.921 38.000 -0.141 0.000 1.248 438 I HN 1.838 nan 8.210 nan 0.000 0.453 439 G N 2.865 111.602 108.800 -0.104 0.000 2.553 439 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 439 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 439 G C -0.025 174.871 174.900 -0.005 0.000 1.277 439 G CA 0.641 45.698 45.100 -0.072 0.000 0.910 439 G HN 0.862 nan 8.290 nan 0.000 0.576 440 D N -0.295 120.110 120.400 0.009 0.000 2.221 440 D HA -0.036 4.604 4.640 0.000 0.000 0.204 440 D C 2.310 178.694 176.300 0.140 0.000 0.982 440 D CA 1.186 55.231 54.000 0.076 0.000 0.857 440 D CB -0.052 40.771 40.800 0.038 0.000 0.934 440 D HN 0.479 nan 8.370 nan 0.000 0.475 441 I N -0.211 120.397 120.570 0.063 0.000 2.493 441 I HA -0.208 3.962 4.170 0.000 0.000 0.254 441 I C 1.933 178.190 176.117 0.235 0.000 1.160 441 I CA 0.707 62.033 61.300 0.044 0.000 1.445 441 I CB 0.262 38.259 38.000 -0.006 0.000 1.086 441 I HN -0.135 nan 8.210 nan 0.000 0.433 442 V N 0.285 120.336 119.914 0.228 0.000 2.346 442 V HA 0.218 4.338 4.120 0.000 0.000 0.244 442 V C 1.039 177.252 176.094 0.198 0.000 1.037 442 V CA 1.374 63.784 62.300 0.184 0.000 1.029 442 V CB -0.155 31.697 31.823 0.049 0.000 0.663 442 V HN 0.633 nan 8.190 nan 0.000 0.454 443 G N -1.822 107.081 108.800 0.172 0.000 2.313 443 G HA2 0.270 4.230 3.960 0.000 0.000 0.296 443 G HA3 0.270 4.230 3.960 0.000 0.000 0.296 443 G C -1.685 173.167 174.900 -0.080 0.000 1.356 443 G CA -0.683 44.263 45.100 -0.256 0.000 0.833 443 G HN -0.071 nan 8.290 nan 0.000 0.552 444 Q N 0.365 120.058 119.800 -0.179 0.000 2.417 444 Q HA 0.369 4.709 4.340 0.000 0.000 0.241 444 Q C -1.825 174.166 176.000 -0.015 0.000 1.008 444 Q CA -0.926 54.857 55.803 -0.034 0.000 0.901 444 Q CB 1.016 29.725 28.738 -0.048 0.000 1.259 444 Q HN 0.495 nan 8.270 nan 0.000 0.489 445 P HA 0.186 nan 4.420 nan 0.000 0.281 445 P C -0.751 176.551 177.300 0.003 0.000 1.252 445 P CA -0.083 63.028 63.100 0.018 0.000 0.778 445 P CB 0.488 32.196 31.700 0.013 0.000 0.895 446 M N 4.181 123.797 119.600 0.027 0.000 2.429 446 M HA 0.229 4.709 4.480 0.000 0.000 0.334 446 M C -0.187 176.080 176.300 -0.054 0.000 1.560 446 M CA 0.598 55.906 55.300 0.013 0.000 1.291 446 M CB -0.464 32.170 32.600 0.056 0.000 1.754 446 M HN 0.233 nan 8.290 nan 0.000 0.456 447 L N 1.446 122.585 121.223 -0.139 0.000 2.464 447 L HA 0.489 4.829 4.340 0.000 0.000 0.266 447 L C 0.915 177.582 176.870 -0.338 0.000 0.965 447 L CA -0.547 54.123 54.840 -0.284 0.000 0.833 447 L CB 1.973 43.695 42.059 -0.563 0.000 1.296 447 L HN 0.727 nan 8.230 nan 0.000 0.405 448 A N 1.777 124.445 122.820 -0.254 0.000 1.986 448 A HA -0.222 4.098 4.320 0.000 0.000 0.220 448 A C 1.962 179.444 177.584 -0.170 0.000 1.171 448 A CA 2.092 54.029 52.037 -0.167 0.000 0.640 448 A CB -0.869 18.081 19.000 -0.085 0.000 0.811 448 A HN 0.952 nan 8.150 nan 0.000 0.451 449 H N -1.157 117.917 119.070 0.007 0.000 2.428 449 H HA -0.013 4.543 4.556 0.000 0.000 0.296 449 H C 1.960 177.361 175.328 0.122 0.000 1.062 449 H CA 1.266 57.341 56.048 0.045 0.000 1.350 449 H CB -0.397 29.379 29.762 0.024 0.000 1.403 449 H HN 0.576 nan 8.280 nan 0.000 0.533 450 K N 1.737 122.099 120.400 -0.062 0.000 1.991 450 K HA -0.130 4.190 4.320 0.000 0.000 0.212 450 K C 2.577 179.169 176.600 -0.015 0.000 1.049 450 K CA 1.525 57.869 56.287 0.095 0.000 0.932 450 K CB -0.286 32.213 32.500 -0.002 0.000 0.717 450 K HN 0.231 nan 8.250 nan 0.000 0.441 451 A N 0.796 123.552 122.820 -0.107 0.000 1.917 451 A HA -0.140 4.180 4.320 0.000 0.000 0.219 451 A C 2.277 179.772 177.584 -0.148 0.000 1.182 451 A CA 1.938 53.887 52.037 -0.146 0.000 0.633 451 A CB -0.768 18.152 19.000 -0.133 0.000 0.819 451 A HN 0.234 nan 8.150 nan 0.000 0.448 452 V N -0.376 119.467 119.914 -0.117 0.000 2.407 452 V HA -0.254 3.866 4.120 0.000 0.000 0.248 452 V C 2.408 178.410 176.094 -0.153 0.000 1.055 452 V CA 2.026 64.224 62.300 -0.171 0.000 1.049 452 V CB -1.042 30.656 31.823 -0.209 0.000 0.662 452 V HN 0.649 nan 8.190 nan 0.000 0.455 453 H N 0.550 119.579 119.070 -0.068 0.000 2.276 453 H HA -0.107 4.449 4.556 0.000 0.000 0.301 453 H C 2.419 177.659 175.328 -0.146 0.000 1.073 453 H CA 1.898 57.955 56.048 0.014 0.000 1.311 453 H CB -0.113 29.880 29.762 0.384 0.000 1.379 453 H HN 0.562 nan 8.280 nan 0.000 0.494 454 E N 0.135 120.047 120.200 -0.480 0.000 2.097 454 E HA -0.160 4.190 4.350 0.000 0.000 0.196 454 E C 2.468 178.910 176.600 -0.263 0.000 1.000 454 E CA 0.733 56.767 56.400 -0.611 0.000 0.804 454 E CB -0.310 29.008 29.700 -0.637 0.000 0.740 454 E HN 0.472 nan 8.360 nan 0.000 0.454 455 G N 1.118 109.807 108.800 -0.186 0.000 2.513 455 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 455 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 455 G C 1.099 175.933 174.900 -0.111 0.000 1.160 455 G CA 1.508 46.515 45.100 -0.155 0.000 0.767 455 G HN 0.280 nan 8.290 nan 0.000 0.571 456 H N -0.365 118.592 119.070 -0.189 0.000 2.428 456 H HA 0.043 4.599 4.556 0.000 0.000 0.296 456 H C 2.765 178.022 175.328 -0.119 0.000 1.062 456 H CA 1.090 57.057 56.048 -0.135 0.000 1.350 456 H CB -0.470 29.234 29.762 -0.096 0.000 1.403 456 H HN 0.305 nan 8.280 nan 0.000 0.533 457 V N -0.720 119.205 119.914 0.018 0.000 2.270 457 V HA -0.155 3.965 4.120 0.000 0.000 0.245 457 V C 2.366 178.326 176.094 -0.222 0.000 1.043 457 V CA 1.852 64.123 62.300 -0.049 0.000 1.014 457 V CB -1.208 30.626 31.823 0.017 0.000 0.645 457 V HN 0.393 nan 8.190 nan 0.000 0.447 458 A N 0.628 123.254 122.820 -0.323 0.000 1.940 458 A HA 0.016 4.336 4.320 0.000 0.000 0.219 458 A C 2.539 179.782 177.584 -0.569 0.000 1.176 458 A CA 2.621 54.273 52.037 -0.642 0.000 0.631 458 A CB -1.227 17.450 19.000 -0.538 0.000 0.814 458 A HN 1.131 nan 8.150 nan 0.000 0.446 459 A N -0.224 122.398 122.820 -0.331 0.000 1.902 459 A HA -0.189 4.132 4.320 0.000 0.000 0.217 459 A C 1.927 179.369 177.584 -0.236 0.000 1.181 459 A CA 1.698 53.583 52.037 -0.254 0.000 0.623 459 A CB -0.513 18.357 19.000 -0.217 0.000 0.818 459 A HN 0.651 nan 8.150 nan 0.000 0.443 460 E N -0.136 119.943 120.200 -0.202 0.000 2.072 460 E HA -0.175 4.175 4.350 0.000 0.000 0.191 460 E C 1.844 178.326 176.600 -0.197 0.000 0.985 460 E CA 1.039 57.345 56.400 -0.156 0.000 0.801 460 E CB -0.212 29.480 29.700 -0.013 0.000 0.750 460 E HN 0.541 nan 8.360 nan 0.000 0.452 461 N N 0.878 119.437 118.700 -0.234 0.000 2.036 461 N HA -0.174 4.566 4.740 0.000 0.000 0.195 461 N C 1.932 177.393 175.510 -0.082 0.000 1.037 461 N CA 1.122 54.070 53.050 -0.169 0.000 0.855 461 N CB -0.859 37.452 38.487 -0.292 0.000 1.033 461 N HN 0.207 nan 8.380 nan 0.000 0.423 462 C N 0.856 120.069 119.300 -0.145 0.000 2.398 462 C HA -0.092 4.368 4.460 0.000 0.000 0.279 462 C C 2.300 177.264 174.990 -0.043 0.000 1.250 462 C CA 0.787 59.821 59.018 0.028 0.000 1.786 462 C CB -1.375 26.359 27.740 -0.010 0.000 2.018 462 C HN 0.479 nan 8.230 nan 0.000 0.494 463 A N -0.798 121.909 122.820 -0.189 0.000 2.370 463 A HA 0.464 4.784 4.320 0.000 0.000 0.238 463 A C 1.659 179.044 177.584 -0.331 0.000 1.289 463 A CA 1.017 52.870 52.037 -0.305 0.000 0.885 463 A CB -0.742 17.938 19.000 -0.533 0.000 0.961 463 A HN 1.219 nan 8.150 nan 0.000 0.499 464 G N -0.545 108.176 108.800 -0.131 0.000 2.168 464 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 464 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 464 G C 0.052 175.028 174.900 0.126 0.000 0.997 464 G CA 0.691 45.795 45.100 0.007 0.000 0.708 464 G HN 0.830 nan 8.290 nan 0.000 0.520 465 H N 0.427 119.490 119.070 -0.010 0.000 2.551 465 H HA 0.422 4.978 4.556 0.000 0.000 0.358 465 H C 0.197 175.495 175.328 -0.050 0.000 1.151 465 H CA -0.525 55.511 56.048 -0.020 0.000 1.374 465 H CB 0.748 30.496 29.762 -0.023 0.000 1.473 465 H HN 0.041 nan 8.280 nan 0.000 0.574 466 K N 1.881 122.317 120.400 0.061 0.000 2.253 466 K HA 0.531 4.851 4.320 0.000 0.000 0.277 466 K C -0.793 175.668 176.600 -0.233 0.000 1.053 466 K CA -0.535 55.701 56.287 -0.085 0.000 0.892 466 K CB 1.721 34.199 32.500 -0.037 0.000 1.102 466 K HN 0.549 nan 8.250 nan 0.000 0.469 467 A N 3.778 126.369 122.820 -0.381 0.000 2.355 467 A HA 0.693 5.013 4.320 0.000 0.000 0.317 467 A C -1.479 175.752 177.584 -0.589 0.000 1.094 467 A CA -0.770 51.065 52.037 -0.337 0.000 0.764 467 A CB 0.731 19.660 19.000 -0.118 0.000 1.230 467 A HN 0.588 nan 8.150 nan 0.000 0.448 468 Y N 0.434 120.784 120.300 0.085 0.000 2.409 468 Y HA 0.501 5.051 4.550 0.000 0.000 0.339 468 Y C -0.168 175.834 175.900 0.170 0.000 1.033 468 Y CA -0.982 57.180 58.100 0.103 0.000 1.094 468 Y CB 1.394 39.898 38.460 0.072 0.000 1.210 468 Y HN 0.620 nan 8.280 nan 0.000 0.456 469 F N 4.652 124.683 119.950 0.136 0.000 2.490 469 F HA 0.104 4.631 4.527 0.000 0.000 0.357 469 F C 0.547 176.407 175.800 0.100 0.000 1.166 469 F CA -1.267 56.782 58.000 0.081 0.000 1.116 469 F CB -0.091 38.939 39.000 0.051 0.000 1.171 469 F HN 0.614 nan 8.300 nan 0.000 0.576 470 D N 3.048 123.455 120.400 0.012 0.000 2.379 470 D HA 0.176 4.816 4.640 0.000 0.000 0.208 470 D C 0.691 176.863 176.300 -0.212 0.000 1.065 470 D CA -0.003 53.964 54.000 -0.054 0.000 0.848 470 D CB -0.438 40.379 40.800 0.028 0.000 0.949 470 D HN 0.422 nan 8.370 nan 0.000 0.509 471 A N 1.331 123.895 122.820 -0.426 0.000 2.546 471 A HA 0.192 4.512 4.320 0.000 0.000 0.243 471 A C 1.325 178.688 177.584 -0.369 0.000 1.063 471 A CA -0.196 51.578 52.037 -0.437 0.000 0.757 471 A CB 0.099 18.715 19.000 -0.640 0.000 0.991 471 A HN 0.393 nan 8.150 nan 0.000 0.503 472 R N 1.593 121.967 120.500 -0.210 0.000 2.300 472 R HA 0.382 4.722 4.340 0.000 0.000 0.199 472 R C -0.115 176.123 176.300 -0.103 0.000 0.920 472 R CA 0.200 56.217 56.100 -0.138 0.000 1.046 472 R CB -0.082 30.168 30.300 -0.083 0.000 0.984 472 R HN 0.353 nan 8.270 nan 0.000 0.493 473 V N 1.367 121.212 119.914 -0.114 0.000 2.851 473 V HA 0.440 4.560 4.120 0.000 0.000 0.307 473 V C -1.594 174.507 176.094 0.012 0.000 1.129 473 V CA -0.913 61.386 62.300 -0.003 0.000 0.932 473 V CB 2.470 34.321 31.823 0.047 0.000 1.024 473 V HN 0.134 nan 8.190 nan 0.000 0.426 474 I N 7.531 128.135 120.570 0.057 0.000 2.447 474 I HA 0.453 4.623 4.170 0.000 0.000 0.287 474 I C -2.404 173.770 176.117 0.095 0.000 1.023 474 I CA -1.918 59.407 61.300 0.042 0.000 1.083 474 I CB 2.520 40.582 38.000 0.104 0.000 1.245 474 I HN 0.449 nan 8.210 nan 0.000 0.434 475 P HA 0.187 nan 4.420 nan 0.000 0.271 475 P C -0.135 177.042 177.300 -0.206 0.000 1.216 475 P CA -0.071 63.067 63.100 0.064 0.000 0.771 475 P CB 0.855 32.483 31.700 -0.120 0.000 0.864 476 G N 1.113 109.487 108.800 -0.710 0.000 2.420 476 G HA2 0.608 4.568 3.960 0.000 0.000 0.331 476 G HA3 0.608 4.568 3.960 0.000 0.000 0.331 476 G C -1.453 172.871 174.900 -0.960 0.000 1.168 476 G CA -0.648 43.889 45.100 -0.938 0.000 0.936 476 G HN 0.352 nan 8.290 nan 0.000 0.479 477 V N 0.540 120.163 119.914 -0.485 0.000 2.655 477 V HA 0.629 4.749 4.120 0.000 0.000 0.301 477 V C 0.100 176.022 176.094 -0.288 0.000 1.082 477 V CA -1.012 61.032 62.300 -0.427 0.000 0.899 477 V CB 1.384 32.764 31.823 -0.738 0.000 1.014 477 V HN 1.193 nan 8.190 nan 0.000 0.429 478 A N 3.441 126.207 122.820 -0.091 0.000 2.276 478 A HA 0.690 5.010 4.320 0.000 0.000 0.300 478 A C -0.480 177.016 177.584 -0.148 0.000 1.235 478 A CA -0.139 51.871 52.037 -0.046 0.000 0.867 478 A CB 0.029 18.984 19.000 -0.075 0.000 1.137 478 A HN 0.843 nan 8.150 nan 0.000 0.527 479 Y N 2.464 122.801 120.300 0.062 0.000 2.676 479 Y HA 0.089 4.639 4.550 0.000 0.000 0.331 479 Y C 1.682 177.647 175.900 0.108 0.000 1.128 479 Y CA 0.374 58.525 58.100 0.085 0.000 1.360 479 Y CB -0.483 38.024 38.460 0.079 0.000 1.176 479 Y HN 0.782 nan 8.280 nan 0.000 0.518 480 T N -3.064 111.599 114.554 0.183 0.000 2.773 480 T HA 0.248 4.598 4.350 0.000 0.000 0.337 480 T C 0.354 175.234 174.700 0.300 0.000 1.086 480 T CA -0.763 61.486 62.100 0.250 0.000 0.998 480 T CB 0.702 69.703 68.868 0.221 0.000 1.281 480 T HN 0.073 nan 8.240 nan 0.000 0.525 481 S N 2.822 118.765 115.700 0.406 0.000 2.733 481 S HA 0.450 4.920 4.470 0.000 0.000 0.307 481 S C -2.474 172.286 174.600 0.268 0.000 1.127 481 S CA -1.125 57.247 58.200 0.287 0.000 1.097 481 S CB 1.264 64.590 63.200 0.210 0.000 1.003 481 S HN 0.602 nan 8.310 nan 0.000 0.477 482 P HA 0.156 nan 4.420 nan 0.000 0.273 482 P C -0.778 176.652 177.300 0.217 0.000 1.250 482 P CA -0.426 62.789 63.100 0.191 0.000 0.793 482 P CB 0.718 32.458 31.700 0.067 0.000 1.011 483 E N -0.212 120.056 120.200 0.113 0.000 2.338 483 E HA 0.246 4.596 4.350 0.000 0.000 0.272 483 E C -0.508 176.082 176.600 -0.018 0.000 1.029 483 E CA -0.695 55.729 56.400 0.041 0.000 0.872 483 E CB 0.677 30.373 29.700 -0.006 0.000 1.015 483 E HN 0.161 nan 8.360 nan 0.000 0.417 484 V N 2.706 122.602 119.914 -0.030 0.000 2.334 484 V HA 0.404 4.524 4.120 0.000 0.000 0.267 484 V C -0.012 176.180 176.094 0.164 0.000 1.040 484 V CA -0.467 61.824 62.300 -0.016 0.000 0.866 484 V CB 0.714 32.485 31.823 -0.087 0.000 1.019 484 V HN 0.717 nan 8.190 nan 0.000 0.468 485 A N 6.212 129.117 122.820 0.141 0.000 2.330 485 A HA 0.958 5.279 4.320 0.000 0.000 0.327 485 A C -0.885 176.937 177.584 0.396 0.000 1.155 485 A CA -0.624 51.529 52.037 0.193 0.000 0.803 485 A CB 1.011 20.014 19.000 0.004 0.000 1.208 485 A HN 1.068 nan 8.150 nan 0.000 0.477 486 W N 0.714 121.951 121.300 -0.104 0.000 3.042 486 W HA 0.764 5.424 4.660 0.000 0.000 0.342 486 W C -1.634 174.819 176.519 -0.109 0.000 1.240 486 W CA -1.300 55.974 57.345 -0.117 0.000 1.166 486 W CB 1.122 30.526 29.460 -0.094 0.000 1.469 486 W HN 0.611 nan 8.180 nan 0.000 0.579 487 V N 0.696 120.590 119.914 -0.033 0.000 3.242 487 V HA 0.868 4.988 4.120 0.000 0.000 0.298 487 V C 0.648 176.699 176.094 -0.071 0.000 1.352 487 V CA -0.344 61.834 62.300 -0.203 0.000 1.052 487 V CB 0.437 31.904 31.823 -0.592 0.000 1.101 487 V HN 1.806 nan 8.190 nan 0.000 0.446 488 G N 1.439 110.205 108.800 -0.056 0.000 2.602 488 G HA2 -0.256 3.704 3.960 0.000 0.000 0.306 488 G HA3 -0.256 3.704 3.960 0.000 0.000 0.306 488 G C 0.027 174.939 174.900 0.020 0.000 1.301 488 G CA 0.949 46.032 45.100 -0.029 0.000 0.974 488 G HN 1.351 nan 8.290 nan 0.000 0.547 489 E N 1.059 121.254 120.200 -0.009 0.000 2.452 489 E HA 0.472 4.822 4.350 0.000 0.000 0.261 489 E C 0.998 177.613 176.600 0.025 0.000 0.987 489 E CA 0.936 57.340 56.400 0.006 0.000 0.926 489 E CB 0.324 30.013 29.700 -0.018 0.000 0.934 489 E HN 0.886 nan 8.360 nan 0.000 0.452 490 T N 0.519 115.096 114.554 0.038 0.000 2.930 490 T HA 0.339 4.689 4.350 0.000 0.000 0.290 490 T C 0.797 175.495 174.700 -0.003 0.000 1.052 490 T CA -0.794 61.320 62.100 0.022 0.000 1.017 490 T CB 1.312 70.182 68.868 0.002 0.000 1.137 490 T HN 0.504 nan 8.240 nan 0.000 0.511 491 E N 0.062 120.252 120.200 -0.017 0.000 2.085 491 E HA -0.119 4.231 4.350 0.000 0.000 0.194 491 E C 1.887 178.477 176.600 -0.017 0.000 0.994 491 E CA 1.455 57.846 56.400 -0.014 0.000 0.801 491 E CB -0.570 29.118 29.700 -0.019 0.000 0.743 491 E HN 0.630 nan 8.360 nan 0.000 0.453 492 L N 0.760 121.966 121.223 -0.029 0.000 2.027 492 L HA -0.143 4.197 4.340 0.000 0.000 0.206 492 L C 2.602 179.467 176.870 -0.008 0.000 1.074 492 L CA 1.517 56.342 54.840 -0.024 0.000 0.745 492 L CB -1.219 40.817 42.059 -0.037 0.000 0.898 492 L HN 0.034 nan 8.230 nan 0.000 0.433 493 S N 1.065 116.766 115.700 0.001 0.000 2.359 493 S HA -0.288 4.182 4.470 0.000 0.000 0.223 493 S C 2.254 176.858 174.600 0.007 0.000 1.039 493 S CA 1.212 59.419 58.200 0.012 0.000 1.042 493 S CB -1.150 62.066 63.200 0.028 0.000 0.915 493 S HN 0.436 nan 8.310 nan 0.000 0.439 494 A N 2.267 125.090 122.820 0.005 0.000 1.873 494 A HA -0.181 4.139 4.320 0.000 0.000 0.218 494 A C 2.277 179.863 177.584 0.003 0.000 1.193 494 A CA 2.224 54.264 52.037 0.005 0.000 0.629 494 A CB -0.991 18.012 19.000 0.005 0.000 0.826 494 A HN 0.593 nan 8.150 nan 0.000 0.447 495 K N -0.568 119.831 120.400 -0.001 0.000 2.211 495 K HA -0.071 4.249 4.320 0.000 0.000 0.204 495 K C 2.021 178.620 176.600 -0.002 0.000 1.047 495 K CA 1.242 57.527 56.287 -0.003 0.000 0.935 495 K CB -0.299 32.197 32.500 -0.008 0.000 0.728 495 K HN 0.467 nan 8.250 nan 0.000 0.452 496 A N 0.212 123.031 122.820 -0.001 0.000 1.840 496 A HA -0.130 4.190 4.320 0.000 0.000 0.214 496 A C 2.054 179.639 177.584 0.002 0.000 1.198 496 A CA 1.887 53.924 52.037 0.000 0.000 0.608 496 A CB -0.934 18.067 19.000 0.002 0.000 0.839 496 A HN 0.439 nan 8.150 nan 0.000 0.443 497 S N -0.922 114.780 115.700 0.003 0.000 2.507 497 S HA 0.261 4.731 4.470 0.000 0.000 0.235 497 S C 1.202 175.804 174.600 0.003 0.000 0.988 497 S CA 1.261 59.464 58.200 0.004 0.000 0.944 497 S CB -0.580 62.623 63.200 0.005 0.000 0.762 497 S HN 2.057 nan 8.310 nan 0.000 0.526 498 A N 0.507 123.329 122.820 0.003 0.000 2.832 498 A HA -0.252 4.068 4.320 0.000 0.000 0.280 498 A C 0.615 178.203 177.584 0.005 0.000 1.464 498 A CA 1.118 53.157 52.037 0.003 0.000 0.804 498 A CB -2.475 16.526 19.000 0.002 0.000 1.020 498 A HN 0.877 nan 8.150 nan 0.000 0.563 499 R N 0.308 120.812 120.500 0.007 0.000 2.694 499 R HA 0.434 4.775 4.340 0.000 0.000 0.268 499 R C 0.268 176.575 176.300 0.012 0.000 1.061 499 R CA 0.745 56.850 56.100 0.009 0.000 1.133 499 R CB 0.375 30.680 30.300 0.009 0.000 1.020 499 R HN 0.561 nan 8.270 nan 0.000 0.475 500 K N 3.898 124.308 120.400 0.017 0.000 2.293 500 K HA 0.374 4.694 4.320 0.000 0.000 0.267 500 K C -1.073 175.547 176.600 0.033 0.000 1.010 500 K CA -0.496 55.804 56.287 0.021 0.000 0.875 500 K CB 0.778 33.289 32.500 0.017 0.000 1.106 500 K HN 0.586 nan 8.250 nan 0.000 0.450 501 I N 1.987 122.579 120.570 0.037 0.000 3.170 501 I HA 0.348 4.518 4.170 0.000 0.000 0.312 501 I C -0.657 175.507 176.117 0.078 0.000 1.085 501 I CA -0.877 60.459 61.300 0.060 0.000 0.999 501 I CB 2.851 40.874 38.000 0.039 0.000 1.233 501 I HN 0.641 nan 8.210 nan 0.000 0.467 502 T N 3.671 118.306 114.554 0.135 0.000 3.009 502 T HA 0.269 4.619 4.350 0.000 0.000 0.346 502 T C -0.900 173.952 174.700 0.254 0.000 1.092 502 T CA -0.809 61.388 62.100 0.162 0.000 1.080 502 T CB 0.328 69.290 68.868 0.157 0.000 1.037 502 T HN 0.417 nan 8.240 nan 0.000 0.487 503 K N 1.480 121.973 120.400 0.155 0.000 2.143 503 K HA 0.814 5.134 4.320 0.000 0.000 0.272 503 K C -0.787 175.921 176.600 0.179 0.000 1.001 503 K CA -0.888 55.495 56.287 0.161 0.000 0.915 503 K CB 1.776 34.321 32.500 0.075 0.000 1.047 503 K HN 0.418 nan 8.250 nan 0.000 0.458 504 A N 3.398 126.366 122.820 0.247 0.000 2.293 504 A HA 0.209 4.529 4.320 0.000 0.000 0.312 504 A C -0.843 176.853 177.584 0.186 0.000 1.309 504 A CA -0.875 51.291 52.037 0.215 0.000 0.839 504 A CB 0.374 19.550 19.000 0.293 0.000 1.155 504 A HN 0.840 nan 8.150 nan 0.000 0.501 505 N N 2.323 121.092 118.700 0.116 0.000 2.421 505 N HA 0.440 5.181 4.740 0.000 0.000 0.285 505 N C -1.747 173.882 175.510 0.198 0.000 1.027 505 N CA -0.378 52.738 53.050 0.109 0.000 0.918 505 N CB 1.022 39.428 38.487 -0.135 0.000 1.152 505 N HN 0.426 nan 8.380 nan 0.000 0.485 506 F N 5.100 125.157 119.950 0.179 0.000 2.402 506 F HA 0.565 5.092 4.527 0.000 0.000 0.355 506 F C -2.366 173.632 175.800 0.330 0.000 1.123 506 F CA -2.142 55.980 58.000 0.202 0.000 1.021 506 F CB 1.670 40.792 39.000 0.203 0.000 1.160 506 F HN 0.368 nan 8.300 nan 0.000 0.451 507 P HA 0.025 nan 4.420 nan 0.000 0.276 507 P C -0.379 176.902 177.300 -0.030 0.000 1.230 507 P CA 0.004 63.058 63.100 -0.078 0.000 0.776 507 P CB 0.480 32.068 31.700 -0.186 0.000 0.888 508 W N 2.708 124.002 121.300 -0.009 0.000 2.800 508 W HA 0.112 4.772 4.660 0.000 0.000 0.249 508 W C 2.095 178.613 176.519 -0.002 0.000 1.294 508 W CA 0.542 57.927 57.345 0.067 0.000 1.402 508 W CB -1.528 28.006 29.460 0.122 0.000 1.126 508 W HN 0.396 nan 8.180 nan 0.000 0.652 509 A N 0.314 123.228 122.820 0.157 0.000 2.024 509 A HA -0.002 4.318 4.320 0.000 0.000 0.220 509 A C 2.153 179.738 177.584 0.003 0.000 1.164 509 A CA 2.096 54.169 52.037 0.060 0.000 0.643 509 A CB -0.748 18.259 19.000 0.013 0.000 0.806 509 A HN 0.104 nan 8.150 nan 0.000 0.451 510 A N -1.125 121.641 122.820 -0.090 0.000 2.218 510 A HA 0.336 4.656 4.320 0.000 0.000 0.209 510 A C 1.340 178.972 177.584 0.080 0.000 1.168 510 A CA 0.741 52.722 52.037 -0.094 0.000 0.804 510 A CB -0.302 18.461 19.000 -0.395 0.000 0.834 510 A HN 0.399 nan 8.150 nan 0.000 0.482 511 S N -0.118 115.656 115.700 0.124 0.000 2.439 511 S HA 0.426 4.896 4.470 0.000 0.000 0.282 511 S C 1.523 176.173 174.600 0.085 0.000 1.170 511 S CA -0.022 58.283 58.200 0.176 0.000 1.054 511 S CB 0.876 64.113 63.200 0.062 0.000 0.956 511 S HN 0.476 nan 8.310 nan 0.000 0.490 512 G N 4.893 113.757 108.800 0.106 0.000 2.476 512 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 512 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 512 G C 1.441 176.329 174.900 -0.019 0.000 1.164 512 G CA 1.054 46.186 45.100 0.055 0.000 0.768 512 G HN 0.703 nan 8.290 nan 0.000 0.560 513 R N 0.693 121.142 120.500 -0.084 0.000 2.081 513 R HA 0.083 4.423 4.340 0.000 0.000 0.235 513 R C 2.858 179.107 176.300 -0.085 0.000 1.131 513 R CA 1.707 57.737 56.100 -0.118 0.000 0.960 513 R CB -0.555 29.635 30.300 -0.184 0.000 0.856 513 R HN 0.289 nan 8.270 nan 0.000 0.436 514 A N 0.264 123.026 122.820 -0.097 0.000 1.930 514 A HA -0.086 4.234 4.320 0.000 0.000 0.217 514 A C 2.168 179.788 177.584 0.061 0.000 1.175 514 A CA 1.361 53.402 52.037 0.006 0.000 0.627 514 A CB -0.493 18.559 19.000 0.088 0.000 0.815 514 A HN 0.354 nan 8.150 nan 0.000 0.443 515 I N -0.272 120.323 120.570 0.043 0.000 2.142 515 I HA -0.277 3.893 4.170 0.000 0.000 0.240 515 I C 3.001 179.131 176.117 0.022 0.000 1.078 515 I CA 1.121 62.445 61.300 0.040 0.000 1.343 515 I CB -0.434 37.588 38.000 0.037 0.000 1.046 515 I HN 0.348 nan 8.210 nan 0.000 0.405 516 A N 0.507 123.331 122.820 0.007 0.000 1.986 516 A HA -0.233 4.087 4.320 0.000 0.000 0.220 516 A C 1.903 179.491 177.584 0.007 0.000 1.171 516 A CA 1.997 54.034 52.037 0.001 0.000 0.640 516 A CB -0.841 18.149 19.000 -0.016 0.000 0.811 516 A HN 0.563 nan 8.150 nan 0.000 0.451 517 N N -1.113 117.595 118.700 0.013 0.000 2.280 517 N HA 0.194 4.934 4.740 0.000 0.000 0.192 517 N C 0.763 176.294 175.510 0.034 0.000 1.109 517 N CA 0.445 53.511 53.050 0.028 0.000 0.855 517 N CB 0.222 38.731 38.487 0.037 0.000 0.974 517 N HN 0.582 nan 8.380 nan 0.000 0.482 518 G N 1.971 110.787 108.800 0.027 0.000 2.295 518 G HA2 -0.278 3.682 3.960 0.000 0.000 0.287 518 G HA3 -0.278 3.682 3.960 0.000 0.000 0.287 518 G C 0.258 175.174 174.900 0.027 0.000 1.055 518 G CA 0.356 45.458 45.100 0.003 0.000 0.922 518 G HN 0.509 nan 8.290 nan 0.000 0.503 519 C N -0.457 118.911 119.300 0.113 0.000 3.359 519 C HA 0.545 5.005 4.460 0.000 0.000 0.194 519 C C 0.842 176.011 174.990 0.299 0.000 1.659 519 C CA -0.577 58.557 59.018 0.194 0.000 1.338 519 C CB -0.291 27.635 27.740 0.311 0.000 2.109 519 C HN 0.555 nan 8.230 nan 0.000 0.518 520 D N 0.844 121.362 120.400 0.197 0.000 2.328 520 D HA -0.074 4.566 4.640 0.000 0.000 0.221 520 D C 1.280 177.694 176.300 0.189 0.000 1.072 520 D CA 0.151 54.292 54.000 0.235 0.000 0.850 520 D CB 0.153 41.033 40.800 0.133 0.000 0.922 520 D HN 0.705 nan 8.370 nan 0.000 0.516 521 K N 0.292 120.768 120.400 0.126 0.000 2.400 521 K HA 0.202 4.522 4.320 0.000 0.000 0.194 521 K C -2.017 174.595 176.600 0.019 0.000 1.033 521 K CA -0.200 56.124 56.287 0.061 0.000 1.021 521 K CB -0.778 31.736 32.500 0.023 0.000 0.808 521 K HN 0.192 nan 8.250 nan 0.000 0.505 522 P HA 0.371 nan 4.420 nan 0.000 0.284 522 P C -0.726 176.199 177.300 -0.626 0.000 1.287 522 P CA -0.769 62.032 63.100 -0.498 0.000 0.824 522 P CB 0.651 31.856 31.700 -0.825 0.000 1.180 523 F N -4.328 114.979 119.950 -1.072 0.000 2.741 523 F HA 0.650 5.177 4.527 0.000 0.000 0.311 523 F C -1.532 174.080 175.800 -0.314 0.000 1.149 523 F CA -0.810 56.821 58.000 -0.616 0.000 0.930 523 F CB 0.525 39.440 39.000 -0.141 0.000 1.312 523 F HN 0.020 nan 8.300 nan 0.000 0.450 524 T N 2.344 117.204 114.554 0.510 0.000 2.771 524 T HA 0.417 4.767 4.350 0.000 0.000 0.281 524 T C -1.076 173.921 174.700 0.496 0.000 0.982 524 T CA -0.723 61.638 62.100 0.435 0.000 0.978 524 T CB 1.035 70.217 68.868 0.523 0.000 0.930 524 T HN 0.769 nan 8.240 nan 0.000 0.447 525 K N 4.026 124.640 120.400 0.358 0.000 2.426 525 K HA 0.499 4.819 4.320 0.000 0.000 0.254 525 K C -1.721 174.958 176.600 0.132 0.000 0.936 525 K CA -0.817 55.655 56.287 0.308 0.000 0.801 525 K CB 1.048 33.808 32.500 0.433 0.000 1.139 525 K HN 0.275 nan 8.250 nan 0.000 0.424 526 L N 5.892 127.172 121.223 0.094 0.000 2.313 526 L HA 0.514 4.854 4.340 0.000 0.000 0.283 526 L C -0.208 176.557 176.870 -0.176 0.000 1.013 526 L CA -0.672 54.119 54.840 -0.081 0.000 0.816 526 L CB 1.318 43.396 42.059 0.031 0.000 1.236 526 L HN 0.672 nan 8.230 nan 0.000 0.419 527 I N 0.158 120.496 120.570 -0.388 0.000 2.474 527 I HA 0.709 4.880 4.170 0.000 0.000 0.294 527 I C -1.324 174.463 176.117 -0.550 0.000 1.005 527 I CA -0.328 60.823 61.300 -0.248 0.000 1.113 527 I CB 1.654 39.599 38.000 -0.091 0.000 1.289 527 I HN 0.265 nan 8.210 nan 0.000 0.436 528 F N 2.865 122.822 119.950 0.011 0.000 2.561 528 F HA 0.372 4.899 4.527 0.000 0.000 0.321 528 F C -0.026 175.776 175.800 0.004 0.000 1.065 528 F CA -0.700 57.304 58.000 0.007 0.000 0.934 528 F CB 1.345 40.349 39.000 0.008 0.000 1.215 528 F HN 0.535 nan 8.300 nan 0.000 0.471 529 D N 1.452 121.969 120.400 0.196 0.000 2.363 529 D HA 0.298 4.938 4.640 0.000 0.000 0.263 529 D C 0.948 177.317 176.300 0.115 0.000 1.258 529 D CA 0.252 54.319 54.000 0.111 0.000 0.907 529 D CB 1.231 42.074 40.800 0.072 0.000 1.107 529 D HN 0.632 nan 8.370 nan 0.000 0.495 530 A N 4.071 126.942 122.820 0.086 0.000 2.024 530 A HA -0.205 4.115 4.320 0.000 0.000 0.220 530 A C 1.803 179.409 177.584 0.037 0.000 1.164 530 A CA 1.390 53.462 52.037 0.058 0.000 0.643 530 A CB -0.272 18.754 19.000 0.043 0.000 0.806 530 A HN 0.747 nan 8.150 nan 0.000 0.451 531 E N -0.902 119.319 120.200 0.035 0.000 2.021 531 E HA -0.088 4.262 4.350 0.000 0.000 0.191 531 E C 2.297 178.912 176.600 0.025 0.000 0.971 531 E CA 1.334 57.748 56.400 0.023 0.000 0.825 531 E CB -0.439 29.272 29.700 0.019 0.000 0.788 531 E HN 0.720 nan 8.360 nan 0.000 0.460 532 T N -1.647 112.927 114.554 0.033 0.000 2.881 532 T HA -0.023 4.327 4.350 0.000 0.000 0.270 532 T C 1.674 176.401 174.700 0.046 0.000 1.068 532 T CA 0.920 63.041 62.100 0.035 0.000 1.131 532 T CB -0.328 68.565 68.868 0.041 0.000 0.871 532 T HN 0.447 nan 8.240 nan 0.000 0.479 533 G N 1.443 110.284 108.800 0.069 0.000 2.148 533 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 533 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 533 G C 0.184 175.194 174.900 0.183 0.000 0.981 533 G CA 0.032 45.176 45.100 0.074 0.000 0.670 533 G HN 0.660 nan 8.290 nan 0.000 0.528 534 R N -0.272 120.340 120.500 0.187 0.000 2.490 534 R HA 0.447 4.787 4.340 0.000 0.000 0.278 534 R C 0.869 177.321 176.300 0.254 0.000 1.069 534 R CA -0.555 55.665 56.100 0.200 0.000 1.080 534 R CB 0.419 30.773 30.300 0.091 0.000 1.030 534 R HN 0.301 nan 8.270 nan 0.000 0.491 535 I N 2.958 123.620 120.570 0.153 0.000 2.634 535 I HA 0.056 4.226 4.170 0.000 0.000 0.284 535 I C 1.402 177.420 176.117 -0.165 0.000 1.124 535 I CA 0.418 61.550 61.300 -0.280 0.000 1.417 535 I CB 0.111 37.879 38.000 -0.386 0.000 1.396 535 I HN 0.663 nan 8.210 nan 0.000 0.571 536 I N 0.369 120.806 120.570 -0.223 0.000 4.541 536 I HA 0.708 4.878 4.170 0.000 0.000 0.337 536 I C 0.495 176.529 176.117 -0.138 0.000 1.338 536 I CA -0.114 61.110 61.300 -0.126 0.000 1.244 536 I CB 0.414 38.377 38.000 -0.062 0.000 1.417 536 I HN 0.653 nan 8.210 nan 0.000 0.501 537 G N 0.097 108.775 108.800 -0.203 0.000 2.660 537 G HA2 0.703 4.663 3.960 0.000 0.000 0.290 537 G HA3 0.703 4.663 3.960 0.000 0.000 0.290 537 G C -1.378 173.408 174.900 -0.190 0.000 1.432 537 G CA -0.509 44.505 45.100 -0.144 0.000 0.807 537 G HN 0.356 nan 8.290 nan 0.000 0.485 538 G N -1.719 107.006 108.800 -0.124 0.000 2.732 538 G HA2 0.777 4.737 3.960 0.000 0.000 0.296 538 G HA3 0.777 4.737 3.960 0.000 0.000 0.296 538 G C -0.712 174.185 174.900 -0.005 0.000 1.448 538 G CA 0.311 45.344 45.100 -0.112 0.000 0.911 538 G HN 1.516 nan 8.290 nan 0.000 0.528 539 G N -0.347 108.470 108.800 0.029 0.000 2.731 539 G HA2 0.649 4.609 3.960 0.000 0.000 0.298 539 G HA3 0.649 4.609 3.960 0.000 0.000 0.298 539 G C -1.330 173.543 174.900 -0.044 0.000 1.424 539 G CA -0.564 44.565 45.100 0.047 0.000 1.029 539 G HN 0.721 nan 8.290 nan 0.000 0.518 540 I N 1.833 122.339 120.570 -0.106 0.000 2.534 540 I HA 0.253 4.423 4.170 0.000 0.000 0.286 540 I C -0.578 175.331 176.117 -0.346 0.000 1.094 540 I CA -0.996 60.184 61.300 -0.200 0.000 1.055 540 I CB 2.423 40.417 38.000 -0.009 0.000 1.225 540 I HN 0.215 nan 8.210 nan 0.000 0.435 541 V N 4.578 124.084 119.914 -0.680 0.000 2.350 541 V HA 0.971 5.091 4.120 0.000 0.000 0.276 541 V C 0.503 176.185 176.094 -0.686 0.000 1.028 541 V CA -0.360 61.590 62.300 -0.582 0.000 0.860 541 V CB 0.630 32.075 31.823 -0.630 0.000 0.990 541 V HN 1.028 nan 8.190 nan 0.000 0.453 542 G N 5.270 113.850 108.800 -0.367 0.000 2.350 542 G HA2 0.320 4.280 3.960 0.000 0.000 0.305 542 G HA3 0.320 4.280 3.960 0.000 0.000 0.305 542 G C -3.570 171.390 174.900 0.101 0.000 1.479 542 G CA -0.989 43.935 45.100 -0.292 0.000 0.949 542 G HN 0.478 nan 8.290 nan 0.000 0.651 543 P HA 0.194 nan 4.420 nan 0.000 0.264 543 P C 0.433 177.886 177.300 0.255 0.000 1.183 543 P CA 0.917 64.161 63.100 0.240 0.000 0.763 543 P CB 0.185 32.033 31.700 0.247 0.000 0.807 544 N N 0.645 119.464 118.700 0.197 0.000 2.863 544 N HA -0.202 4.538 4.740 0.000 0.000 0.245 544 N C 1.333 176.938 175.510 0.158 0.000 1.001 544 N CA 1.150 54.305 53.050 0.175 0.000 0.901 544 N CB -1.998 36.586 38.487 0.162 0.000 1.124 544 N HN 0.589 nan 8.380 nan 0.000 0.582 545 G N 0.316 109.200 108.800 0.141 0.000 2.574 545 G HA2 -0.278 3.683 3.960 0.000 0.000 0.220 545 G HA3 -0.278 3.683 3.960 0.000 0.000 0.220 545 G C 1.600 176.532 174.900 0.053 0.000 1.173 545 G CA 1.394 46.548 45.100 0.091 0.000 0.772 545 G HN 0.572 nan 8.290 nan 0.000 0.585 546 G N 0.046 108.848 108.800 0.003 0.000 2.471 546 G HA2 -0.083 3.877 3.960 0.000 0.000 0.219 546 G HA3 -0.083 3.877 3.960 0.000 0.000 0.219 546 G C 1.366 176.321 174.900 0.091 0.000 1.125 546 G CA 1.098 46.199 45.100 0.002 0.000 0.775 546 G HN 0.436 nan 8.290 nan 0.000 0.548 547 D N 0.043 120.512 120.400 0.114 0.000 2.323 547 D HA 0.054 4.694 4.640 0.000 0.000 0.209 547 D C 2.258 178.615 176.300 0.095 0.000 0.973 547 D CA 0.512 54.575 54.000 0.106 0.000 0.874 547 D CB 0.187 41.050 40.800 0.104 0.000 0.930 547 D HN 0.390 nan 8.370 nan 0.000 0.521 548 M N -0.086 119.574 119.600 0.101 0.000 2.567 548 M HA 0.046 4.526 4.480 0.000 0.000 0.261 548 M C 1.712 178.064 176.300 0.087 0.000 1.180 548 M CA 0.221 55.579 55.300 0.097 0.000 1.143 548 M CB 0.209 32.878 32.600 0.116 0.000 1.319 548 M HN -0.054 nan 8.290 nan 0.000 0.490 549 I N -0.384 120.233 120.570 0.078 0.000 2.700 549 I HA -0.006 4.165 4.170 0.000 0.000 0.261 549 I C 2.188 178.417 176.117 0.187 0.000 1.219 549 I CA 1.144 62.461 61.300 0.029 0.000 1.463 549 I CB -2.042 35.922 38.000 -0.059 0.000 1.092 549 I HN 0.185 nan 8.210 nan 0.000 0.452 550 G N 1.516 110.499 108.800 0.306 0.000 2.485 550 G HA2 -0.296 3.664 3.960 0.000 0.000 0.221 550 G HA3 -0.296 3.664 3.960 0.000 0.000 0.221 550 G C 1.552 176.590 174.900 0.230 0.000 1.115 550 G CA 1.115 46.422 45.100 0.346 0.000 0.751 550 G HN 0.735 nan 8.290 nan 0.000 0.567 551 E N 0.000 120.273 120.200 0.122 0.000 2.122 551 E HA -0.017 4.333 4.350 0.000 0.000 0.190 551 E C 2.300 178.925 176.600 0.041 0.000 0.977 551 E CA 0.875 57.331 56.400 0.093 0.000 0.820 551 E CB -0.451 29.314 29.700 0.108 0.000 0.770 551 E HN 0.270 nan 8.360 nan 0.000 0.462 552 V N 0.029 119.919 119.914 -0.039 0.000 3.026 552 V HA -0.180 3.940 4.120 0.000 0.000 0.265 552 V C 1.331 177.287 176.094 -0.230 0.000 1.121 552 V CA 1.181 63.398 62.300 -0.138 0.000 1.142 552 V CB -0.848 30.867 31.823 -0.179 0.000 0.730 552 V HN 0.273 nan 8.190 nan 0.000 0.503 553 Y N 0.133 120.402 120.300 -0.052 0.000 2.130 553 Y HA -0.016 4.534 4.550 0.000 0.000 0.287 553 Y C 2.246 178.104 175.900 -0.071 0.000 1.124 553 Y CA 2.246 60.299 58.100 -0.079 0.000 1.118 553 Y CB -0.640 37.763 38.460 -0.094 0.000 0.994 553 Y HN 0.386 nan 8.280 nan 0.000 0.497 554 L N 0.082 121.398 121.223 0.155 0.000 2.141 554 L HA -0.031 4.309 4.340 0.000 0.000 0.209 554 L C 2.211 179.104 176.870 0.039 0.000 1.094 554 L CA 1.833 56.716 54.840 0.071 0.000 0.763 554 L CB -1.172 40.921 42.059 0.057 0.000 0.908 554 L HN 0.133 nan 8.230 nan 0.000 0.437 555 A N 0.386 123.225 122.820 0.031 0.000 1.834 555 A HA -0.242 4.079 4.320 0.000 0.000 0.216 555 A C 2.282 179.865 177.584 -0.002 0.000 1.203 555 A CA 2.437 54.484 52.037 0.017 0.000 0.621 555 A CB -1.084 17.919 19.000 0.005 0.000 0.841 555 A HN 0.473 nan 8.150 nan 0.000 0.446 556 I N -0.479 120.069 120.570 -0.036 0.000 2.118 556 I HA -0.295 3.875 4.170 0.000 0.000 0.241 556 I C 2.688 178.794 176.117 -0.017 0.000 1.070 556 I CA 1.696 62.969 61.300 -0.045 0.000 1.327 556 I CB -0.508 37.447 38.000 -0.075 0.000 1.034 556 I HN 0.384 nan 8.210 nan 0.000 0.405 557 E N 0.500 120.700 120.200 -0.000 0.000 2.023 557 E HA -0.219 4.131 4.350 0.000 0.000 0.196 557 E C 2.007 178.602 176.600 -0.008 0.000 1.003 557 E CA 1.343 57.736 56.400 -0.013 0.000 0.809 557 E CB -0.373 29.316 29.700 -0.018 0.000 0.755 557 E HN 0.386 nan 8.360 nan 0.000 0.449 558 M N -0.311 119.291 119.600 0.002 0.000 2.706 558 M HA 0.020 4.500 4.480 0.000 0.000 0.251 558 M C 0.889 177.194 176.300 0.009 0.000 1.070 558 M CA 0.866 56.169 55.300 0.006 0.000 1.073 558 M CB -1.498 31.110 32.600 0.013 0.000 1.449 558 M HN 0.229 nan 8.290 nan 0.000 0.531 559 G N 1.048 109.853 108.800 0.007 0.000 2.338 559 G HA2 -0.249 3.711 3.960 0.000 0.000 0.296 559 G HA3 -0.249 3.711 3.960 0.000 0.000 0.296 559 G C 0.283 175.205 174.900 0.036 0.000 1.040 559 G CA 0.119 45.229 45.100 0.016 0.000 1.004 559 G HN 0.534 nan 8.290 nan 0.000 0.509 560 C N 0.432 119.760 119.300 0.047 0.000 2.639 560 C HA 0.647 5.107 4.460 0.000 0.000 0.360 560 C C 0.770 175.834 174.990 0.124 0.000 1.351 560 C CA 0.276 59.337 59.018 0.072 0.000 2.408 560 C CB 0.895 28.681 27.740 0.077 0.000 2.517 560 C HN 0.835 nan 8.230 nan 0.000 0.696 561 D N -0.389 120.087 120.400 0.126 0.000 2.450 561 D HA 0.524 5.164 4.640 0.000 0.000 0.238 561 D C 0.443 176.837 176.300 0.156 0.000 1.020 561 D CA -0.391 53.703 54.000 0.156 0.000 1.010 561 D CB 0.878 41.713 40.800 0.059 0.000 1.342 561 D HN 0.448 nan 8.370 nan 0.000 0.530 562 A N 0.333 123.166 122.820 0.022 0.000 1.948 562 A HA -0.018 4.302 4.320 0.000 0.000 0.220 562 A C 2.079 179.653 177.584 -0.017 0.000 1.177 562 A CA 2.582 54.567 52.037 -0.086 0.000 0.636 562 A CB -1.324 17.366 19.000 -0.517 0.000 0.815 562 A HN 0.736 nan 8.150 nan 0.000 0.449 563 A N -0.612 122.189 122.820 -0.031 0.000 2.015 563 A HA -0.130 4.190 4.320 0.000 0.000 0.219 563 A C 1.785 179.383 177.584 0.022 0.000 1.163 563 A CA 1.619 53.650 52.037 -0.010 0.000 0.646 563 A CB -0.417 18.573 19.000 -0.017 0.000 0.806 563 A HN 0.494 nan 8.150 nan 0.000 0.448 564 D N 0.186 120.613 120.400 0.044 0.000 2.097 564 D HA -0.107 4.533 4.640 0.000 0.000 0.197 564 D C 1.940 178.281 176.300 0.069 0.000 0.984 564 D CA 1.388 55.419 54.000 0.052 0.000 0.826 564 D CB -0.187 40.652 40.800 0.065 0.000 0.973 564 D HN 0.531 nan 8.370 nan 0.000 0.460 565 I N 0.802 121.440 120.570 0.113 0.000 2.193 565 I HA -0.099 4.071 4.170 0.000 0.000 0.240 565 I C 2.675 178.911 176.117 0.198 0.000 1.084 565 I CA 1.150 62.553 61.300 0.171 0.000 1.365 565 I CB -0.715 37.401 38.000 0.193 0.000 1.064 565 I HN -0.022 nan 8.210 nan 0.000 0.410 566 G N 1.579 110.454 108.800 0.124 0.000 2.476 566 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 566 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 566 G C 1.584 176.528 174.900 0.072 0.000 1.164 566 G CA 0.681 45.833 45.100 0.087 0.000 0.768 566 G HN 0.372 nan 8.290 nan 0.000 0.560 567 K N 0.523 120.950 120.400 0.045 0.000 2.551 567 K HA 0.073 4.393 4.320 0.000 0.000 0.192 567 K C 0.142 176.743 176.600 0.002 0.000 1.027 567 K CA 0.061 56.359 56.287 0.019 0.000 1.059 567 K CB 0.173 32.677 32.500 0.006 0.000 0.831 567 K HN 0.102 nan 8.250 nan 0.000 0.508 568 T N 1.856 116.418 114.554 0.013 0.000 2.794 568 T HA 0.235 4.585 4.350 0.000 0.000 0.296 568 T C 0.394 175.006 174.700 -0.148 0.000 0.949 568 T CA -0.335 61.690 62.100 -0.125 0.000 1.101 568 T CB 0.676 69.403 68.868 -0.236 0.000 0.905 568 T HN 0.079 nan 8.240 nan 0.000 0.516 569 I N 5.001 125.488 120.570 -0.138 0.000 2.357 569 I HA 0.081 4.251 4.170 0.000 0.000 0.300 569 I C 0.423 176.468 176.117 -0.120 0.000 1.159 569 I CA -0.300 60.957 61.300 -0.072 0.000 1.339 569 I CB -0.350 37.625 38.000 -0.042 0.000 1.458 569 I HN 0.622 nan 8.210 nan 0.000 0.577 570 H N 6.683 125.743 119.070 -0.017 0.000 2.629 570 H HA 0.267 4.823 4.556 0.000 0.000 0.357 570 H C -1.901 173.424 175.328 -0.004 0.000 1.121 570 H CA -1.282 54.756 56.048 -0.016 0.000 1.406 570 H CB 0.106 29.849 29.762 -0.032 0.000 1.456 570 H HN 0.388 nan 8.280 nan 0.000 0.579 571 P HA 0.108 nan 4.420 nan 0.000 0.277 571 P C -0.837 176.524 177.300 0.102 0.000 1.240 571 P CA -0.184 62.965 63.100 0.080 0.000 0.798 571 P CB 1.183 32.909 31.700 0.043 0.000 0.979 572 H N 1.684 120.750 119.070 -0.008 0.000 2.679 572 H HA 0.589 5.145 4.556 0.000 0.000 0.367 572 H C -2.297 173.020 175.328 -0.018 0.000 1.162 572 H CA -1.838 54.197 56.048 -0.022 0.000 1.181 572 H CB 1.272 31.023 29.762 -0.018 0.000 1.693 572 H HN 0.263 nan 8.280 nan 0.000 0.538 573 P HA 0.272 nan 4.420 nan 0.000 0.292 573 P C -1.153 175.955 177.300 -0.321 0.000 1.287 573 P CA -0.457 62.111 63.100 -0.887 0.000 0.800 573 P CB 1.431 32.642 31.700 -0.815 0.000 0.945 574 T N -0.646 113.783 114.554 -0.209 0.000 2.762 574 T HA 0.331 4.681 4.350 0.000 0.000 0.301 574 T C 0.433 174.991 174.700 -0.236 0.000 1.299 574 T CA -0.689 61.311 62.100 -0.167 0.000 1.005 574 T CB 0.683 69.496 68.868 -0.093 0.000 1.377 574 T HN -0.027 nan 8.240 nan 0.000 0.504 575 L N 1.228 122.288 121.223 -0.272 0.000 2.202 575 L HA 0.345 4.685 4.340 0.000 0.000 0.205 575 L C 2.833 179.522 176.870 -0.302 0.000 1.083 575 L CA 2.172 56.718 54.840 -0.492 0.000 0.790 575 L CB -1.215 40.557 42.059 -0.479 0.000 0.942 575 L HN 1.042 nan 8.230 nan 0.000 0.452 576 G N 0.235 108.950 108.800 -0.142 0.000 2.513 576 G HA2 -0.356 3.604 3.960 0.000 0.000 0.219 576 G HA3 -0.356 3.604 3.960 0.000 0.000 0.219 576 G C 1.318 176.127 174.900 -0.151 0.000 1.160 576 G CA 1.097 46.157 45.100 -0.067 0.000 0.767 576 G HN 0.634 nan 8.290 nan 0.000 0.571 577 E N 1.065 121.166 120.200 -0.165 0.000 2.401 577 E HA -0.110 4.240 4.350 0.000 0.000 0.199 577 E C 2.195 178.542 176.600 -0.422 0.000 1.023 577 E CA 1.311 57.556 56.400 -0.257 0.000 0.859 577 E CB -0.359 29.285 29.700 -0.093 0.000 0.780 577 E HN 0.544 nan 8.360 nan 0.000 0.523 578 S N 0.568 116.039 115.700 -0.381 0.000 2.474 578 S HA -0.094 4.376 4.470 0.000 0.000 0.235 578 S C 1.815 176.245 174.600 -0.282 0.000 0.997 578 S CA 0.578 58.494 58.200 -0.474 0.000 0.949 578 S CB -0.421 62.766 63.200 -0.021 0.000 0.766 578 S HN 0.250 nan 8.310 nan 0.000 0.517 579 I N 2.647 123.051 120.570 -0.277 0.000 2.142 579 I HA -0.037 4.133 4.170 0.000 0.000 0.240 579 I C 2.922 178.870 176.117 -0.282 0.000 1.078 579 I CA 1.346 62.520 61.300 -0.210 0.000 1.343 579 I CB -1.118 36.779 38.000 -0.172 0.000 1.046 579 I HN 0.420 nan 8.210 nan 0.000 0.405 580 G N 0.829 109.252 108.800 -0.629 0.000 2.514 580 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 580 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 580 G C 1.678 176.467 174.900 -0.186 0.000 1.198 580 G CA 0.929 45.826 45.100 -0.338 0.000 0.780 580 G HN 0.222 nan 8.290 nan 0.000 0.565 581 M N 0.911 120.302 119.600 -0.348 0.000 2.202 581 M HA -0.043 4.437 4.480 0.000 0.000 0.262 581 M C 2.998 179.219 176.300 -0.133 0.000 1.063 581 M CA 1.355 56.437 55.300 -0.363 0.000 1.097 581 M CB -0.562 31.376 32.600 -1.104 0.000 1.382 581 M HN 0.348 nan 8.290 nan 0.000 0.413 582 A N 0.550 123.326 122.820 -0.072 0.000 1.969 582 A HA 0.055 4.375 4.320 0.000 0.000 0.218 582 A C 2.446 180.119 177.584 0.149 0.000 1.169 582 A CA 1.706 53.835 52.037 0.154 0.000 0.635 582 A CB -0.673 18.448 19.000 0.203 0.000 0.810 582 A HN 0.478 nan 8.150 nan 0.000 0.445 583 A N 0.210 123.091 122.820 0.101 0.000 1.845 583 A HA -0.184 4.136 4.320 0.000 0.000 0.215 583 A C 1.877 179.481 177.584 0.033 0.000 1.195 583 A CA 1.641 53.747 52.037 0.116 0.000 0.616 583 A CB -0.690 18.383 19.000 0.122 0.000 0.832 583 A HN 0.601 nan 8.150 nan 0.000 0.443 584 E N -0.321 119.892 120.200 0.022 0.000 2.097 584 E HA -0.169 4.181 4.350 0.000 0.000 0.196 584 E C 1.922 178.537 176.600 0.025 0.000 1.000 584 E CA 1.408 57.816 56.400 0.013 0.000 0.804 584 E CB -0.404 29.304 29.700 0.014 0.000 0.740 584 E HN 0.378 nan 8.360 nan 0.000 0.454 585 V N 1.366 121.320 119.914 0.068 0.000 2.392 585 V HA -0.315 3.805 4.120 0.000 0.000 0.249 585 V C 2.329 178.440 176.094 0.028 0.000 1.059 585 V CA 1.843 64.191 62.300 0.081 0.000 1.051 585 V CB -0.774 31.143 31.823 0.157 0.000 0.658 585 V HN 0.358 nan 8.190 nan 0.000 0.455 586 A N -0.049 122.773 122.820 0.003 0.000 1.865 586 A HA -0.173 4.147 4.320 0.000 0.000 0.217 586 A C 2.095 179.600 177.584 -0.132 0.000 1.191 586 A CA 1.825 53.792 52.037 -0.117 0.000 0.623 586 A CB -0.615 18.171 19.000 -0.357 0.000 0.826 586 A HN 0.524 nan 8.150 nan 0.000 0.444 587 L N -0.741 120.418 121.223 -0.107 0.000 2.549 587 L HA 0.033 4.373 4.340 0.000 0.000 0.229 587 L C 1.766 178.609 176.870 -0.044 0.000 1.158 587 L CA 0.512 55.303 54.840 -0.080 0.000 0.842 587 L CB -0.796 41.231 42.059 -0.054 0.000 0.952 587 L HN 0.645 nan 8.230 nan 0.000 0.452 588 G N -0.167 108.617 108.800 -0.026 0.000 2.168 588 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 588 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 588 G C 0.676 175.576 174.900 -0.001 0.000 0.997 588 G CA 0.730 45.824 45.100 -0.009 0.000 0.708 588 G HN 0.329 nan 8.290 nan 0.000 0.520 589 T N -0.610 113.945 114.554 0.003 0.000 3.134 589 T HA 0.256 4.606 4.350 0.000 0.000 0.260 589 T C 1.007 175.719 174.700 0.020 0.000 1.027 589 T CA 0.388 62.492 62.100 0.007 0.000 0.913 589 T CB 0.263 69.130 68.868 -0.002 0.000 1.046 589 T HN 0.597 nan 8.240 nan 0.000 0.553 590 C N 4.241 123.566 119.300 0.041 0.000 2.464 590 C HA 0.331 4.791 4.460 0.000 0.000 0.370 590 C C 1.887 176.914 174.990 0.061 0.000 1.267 590 C CA -0.276 58.782 59.018 0.068 0.000 1.781 590 C CB -0.892 26.927 27.740 0.132 0.000 2.431 590 C HN 0.609 nan 8.230 nan 0.000 0.556 591 T N 0.457 115.038 114.554 0.045 0.000 3.206 591 T HA 0.161 4.511 4.350 0.000 0.000 0.253 591 T C 0.572 175.298 174.700 0.043 0.000 1.042 591 T CA 0.216 62.335 62.100 0.033 0.000 0.931 591 T CB -0.214 68.662 68.868 0.013 0.000 1.029 591 T HN 0.737 nan 8.240 nan 0.000 0.564 592 D N 0.654 121.104 120.400 0.083 0.000 2.433 592 D HA 0.343 4.983 4.640 0.000 0.000 0.211 592 D C 0.190 176.554 176.300 0.107 0.000 1.114 592 D CA 0.082 54.148 54.000 0.111 0.000 0.837 592 D CB 0.789 41.704 40.800 0.192 0.000 0.984 592 D HN 0.415 nan 8.370 nan 0.000 0.505 593 L N 0.513 121.789 121.223 0.087 0.000 2.359 593 L HA 0.424 4.764 4.340 0.000 0.000 0.256 593 L C -2.398 174.489 176.870 0.027 0.000 1.026 593 L CA -2.096 52.770 54.840 0.042 0.000 0.828 593 L CB 2.021 44.107 42.059 0.046 0.000 1.406 593 L HN -0.339 nan 8.230 nan 0.000 0.413 594 P HA 0.020 nan 4.420 nan 0.000 0.267 594 P C -2.439 174.867 177.300 0.010 0.000 1.195 594 P CA -0.509 62.594 63.100 0.004 0.000 0.773 594 P CB -0.434 31.262 31.700 -0.006 0.000 0.837 595 P HA -0.001 nan 4.420 nan 0.000 0.268 595 P C -0.874 176.429 177.300 0.005 0.000 1.208 595 P CA 0.225 63.329 63.100 0.007 0.000 0.777 595 P CB 0.518 32.219 31.700 0.003 0.000 0.875 596 Q N 1.129 120.933 119.800 0.006 0.000 2.293 596 Q HA 0.303 4.643 4.340 0.000 0.000 0.261 596 Q C -0.396 175.602 176.000 -0.003 0.000 0.960 596 Q CA -0.676 55.129 55.803 0.003 0.000 0.882 596 Q CB 1.213 29.956 28.738 0.008 0.000 1.275 596 Q HN 0.278 nan 8.270 nan 0.000 0.445 597 K N 2.149 122.546 120.400 -0.006 0.000 5.294 597 K HA -0.223 4.097 4.320 0.000 0.000 0.344 597 K C -0.443 176.153 176.600 -0.007 0.000 0.909 597 K CA 0.025 56.308 56.287 -0.008 0.000 1.081 597 K CB -0.154 32.340 32.500 -0.010 0.000 1.814 597 K HN 0.442 nan 8.250 nan 0.000 0.407 598 K N 0.000 120.396 120.400 -0.006 0.000 2.780 598 K HA 0.000 4.320 4.320 0.000 0.000 0.191 598 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 598 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 598 K HN 0.000 nan 8.250 nan 0.000 0.543