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 4csc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSTNLKDVL AALIPKEQAR IKTFRQQHGG TALGQITVDM SYGGMRGMKG DATA SEQUENCE LVYETSVLDP DEGIRFRGFS IPECQKLLPK GGXGGEPLPE GLFWLLVTGQ DATA SEQUENCE IPTGAQVSWL SKEWAKRAAL PSHVVTMLDN FPTNLHPMSQ LSAAITALNS DATA SEQUENCE ESNFARAYAE GILRTKYWEM VYESAMDLIA KLPCVAAKIY RNLYRAGSSI DATA SEQUENCE GAIDSKLDWS HNFTNMLGYT DAQFTELMRL YLTIHSDHEG GNVSAHTSHL DATA SEQUENCE VGSALSDPYL SFAAAMNGLA GPLHGLANQE VLGWLAQLQK AXXXAGADAS DATA SEQUENCE LRDYIWNTLN SGRVVPGYGH AVLRKTDPRY TCQREFALKH LPGDPMFKLV DATA SEQUENCE AQLYKIVPNV LLEQGAAANP WPNVDAHSGV LLQYYGMTEM NYYTVLFGVS DATA SEQUENCE RALGVLAQLI WSRALGFPLE RPKSMSTDGL IAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 S N -1.553 114.142 115.700 -0.007 0.000 3.218 2 S HA 0.159 4.603 4.470 -0.044 0.000 0.840 2 S C -0.006 174.583 174.600 -0.019 0.000 1.043 2 S CA 0.234 58.428 58.200 -0.011 0.000 1.212 2 S CB -1.155 62.042 63.200 -0.006 0.000 0.842 2 S HN 2.319 nan 8.310 nan 0.000 0.264 3 S N -0.140 115.547 115.700 -0.022 0.000 2.713 3 S HA 0.799 5.243 4.470 -0.044 0.000 0.296 3 S C 0.103 174.649 174.600 -0.089 0.000 1.114 3 S CA 0.043 58.221 58.200 -0.037 0.000 0.997 3 S CB 0.911 64.108 63.200 -0.005 0.000 1.249 3 S HN 0.930 nan 8.310 nan 0.000 0.534 4 T N 2.430 116.889 114.554 -0.159 0.000 2.919 4 T HA 0.340 4.664 4.350 -0.044 0.000 0.302 4 T C -0.319 173.998 174.700 -0.639 0.000 1.031 4 T CA -0.149 61.736 62.100 -0.357 0.000 1.127 4 T CB -0.212 68.393 68.868 -0.438 0.000 0.952 4 T HN 0.610 nan 8.240 nan 0.000 0.540 5 N N 1.842 120.185 118.700 -0.596 0.000 2.812 5 N HA 0.134 4.848 4.740 -0.044 0.000 0.262 5 N C 0.486 175.749 175.510 -0.412 0.000 1.241 5 N CA -0.376 52.304 53.050 -0.616 0.000 0.854 5 N CB 0.658 39.022 38.487 -0.204 0.000 1.506 5 N HN 0.395 nan 8.380 nan 0.000 0.576 6 L N 4.114 125.009 121.223 -0.547 0.000 2.129 6 L HA -0.075 4.239 4.340 -0.044 0.000 0.212 6 L C 2.152 178.900 176.870 -0.204 0.000 1.087 6 L CA 1.924 56.577 54.840 -0.313 0.000 0.757 6 L CB -0.266 41.794 42.059 0.001 0.000 0.896 6 L HN 0.604 nan 8.230 nan 0.000 0.434 7 K N -1.002 119.304 120.400 -0.158 0.000 2.148 7 K HA -0.170 4.124 4.320 -0.044 0.000 0.204 7 K C 1.651 178.169 176.600 -0.136 0.000 1.050 7 K CA 1.415 57.513 56.287 -0.314 0.000 0.942 7 K CB -0.042 32.163 32.500 -0.492 0.000 0.724 7 K HN 0.382 nan 8.250 nan 0.000 0.446 8 D N 0.154 120.486 120.400 -0.112 0.000 2.117 8 D HA -0.128 4.485 4.640 -0.044 0.000 0.198 8 D C 1.922 178.166 176.300 -0.094 0.000 0.982 8 D CA 0.862 54.817 54.000 -0.076 0.000 0.828 8 D CB -0.097 40.663 40.800 -0.067 0.000 0.967 8 D HN -0.012 nan 8.370 nan 0.000 0.464 9 V N 1.214 121.053 119.914 -0.125 0.000 2.261 9 V HA -0.229 3.865 4.120 -0.044 0.000 0.246 9 V C 2.738 178.732 176.094 -0.167 0.000 1.047 9 V CA 1.178 63.407 62.300 -0.119 0.000 1.015 9 V CB -0.522 31.221 31.823 -0.133 0.000 0.642 9 V HN 0.198 nan 8.190 nan 0.000 0.446 10 L N 0.057 121.125 121.223 -0.258 0.000 2.013 10 L HA -0.255 4.059 4.340 -0.044 0.000 0.212 10 L C 2.728 179.303 176.870 -0.491 0.000 1.073 10 L CA 1.858 56.443 54.840 -0.425 0.000 0.753 10 L CB -0.818 40.881 42.059 -0.601 0.000 0.890 10 L HN 0.399 nan 8.230 nan 0.000 0.432 11 A N -0.367 122.268 122.820 -0.308 0.000 1.986 11 A HA -0.223 4.070 4.320 -0.044 0.000 0.220 11 A C 2.452 179.950 177.584 -0.142 0.000 1.171 11 A CA 1.931 53.870 52.037 -0.164 0.000 0.640 11 A CB -0.637 18.383 19.000 0.033 0.000 0.811 11 A HN 0.479 nan 8.150 nan 0.000 0.451 12 A N -0.672 122.076 122.820 -0.120 0.000 1.872 12 A HA 0.090 4.384 4.320 -0.044 0.000 0.214 12 A C 2.169 179.709 177.584 -0.074 0.000 1.187 12 A CA 1.277 53.269 52.037 -0.075 0.000 0.614 12 A CB -0.569 18.402 19.000 -0.048 0.000 0.826 12 A HN 0.440 nan 8.150 nan 0.000 0.442 13 L N -0.430 120.743 121.223 -0.083 0.000 1.989 13 L HA -0.226 4.088 4.340 -0.044 0.000 0.211 13 L C 2.471 179.350 176.870 0.015 0.000 1.071 13 L CA 1.651 56.492 54.840 0.001 0.000 0.749 13 L CB -0.457 41.660 42.059 0.097 0.000 0.890 13 L HN 0.418 nan 8.230 nan 0.000 0.431 14 I N -0.348 120.109 120.570 -0.188 0.000 2.091 14 I HA -0.318 3.826 4.170 -0.044 0.000 0.240 14 I C -0.548 175.519 176.117 -0.084 0.000 1.046 14 I CA 2.030 63.176 61.300 -0.256 0.000 1.306 14 I CB -1.610 35.974 38.000 -0.694 0.000 1.018 14 I HN 0.282 nan 8.210 nan 0.000 0.404 15 P HA -0.164 nan 4.420 nan 0.000 0.217 15 P C 1.274 178.570 177.300 -0.006 0.000 1.150 15 P CA 1.640 64.720 63.100 -0.033 0.000 0.832 15 P CB -0.124 31.558 31.700 -0.029 0.000 0.787 16 K N -0.318 120.080 120.400 -0.003 0.000 2.057 16 K HA -0.157 4.137 4.320 -0.044 0.000 0.206 16 K C 2.186 178.792 176.600 0.009 0.000 1.050 16 K CA 1.176 57.464 56.287 0.003 0.000 0.935 16 K CB -0.355 32.143 32.500 -0.003 0.000 0.715 16 K HN -0.003 nan 8.250 nan 0.000 0.439 17 E N 1.565 121.781 120.200 0.027 0.000 2.077 17 E HA -0.165 4.159 4.350 -0.044 0.000 0.193 17 E C 1.969 178.591 176.600 0.037 0.000 0.989 17 E CA 1.296 57.707 56.400 0.018 0.000 0.800 17 E CB -0.033 29.703 29.700 0.062 0.000 0.746 17 E HN 0.216 nan 8.360 nan 0.000 0.452 18 Q N -0.448 119.382 119.800 0.050 0.000 2.014 18 Q HA -0.241 4.073 4.340 -0.044 0.000 0.207 18 Q C 2.127 178.160 176.000 0.054 0.000 0.993 18 Q CA 2.004 57.837 55.803 0.050 0.000 0.850 18 Q CB -0.325 28.428 28.738 0.025 0.000 0.916 18 Q HN 0.355 nan 8.270 nan 0.000 0.417 19 A N 1.143 123.986 122.820 0.039 0.000 1.883 19 A HA -0.268 4.026 4.320 -0.044 0.000 0.217 19 A C 2.006 179.622 177.584 0.052 0.000 1.186 19 A CA 1.858 53.920 52.037 0.041 0.000 0.624 19 A CB -0.718 18.297 19.000 0.026 0.000 0.822 19 A HN 0.392 nan 8.150 nan 0.000 0.444 20 R N -0.026 120.498 120.500 0.039 0.000 2.096 20 R HA -0.147 4.166 4.340 -0.044 0.000 0.240 20 R C 1.879 178.226 176.300 0.078 0.000 1.139 20 R CA 2.248 58.370 56.100 0.035 0.000 0.952 20 R CB -0.551 29.743 30.300 -0.010 0.000 0.854 20 R HN 0.517 nan 8.270 nan 0.000 0.436 21 I N 1.541 122.165 120.570 0.090 0.000 2.315 21 I HA -0.271 3.873 4.170 -0.044 0.000 0.248 21 I C 2.453 178.688 176.117 0.196 0.000 1.117 21 I CA 1.689 63.089 61.300 0.167 0.000 1.404 21 I CB -0.417 37.688 38.000 0.175 0.000 1.071 21 I HN 0.357 nan 8.210 nan 0.000 0.419 22 K N 1.170 121.651 120.400 0.135 0.000 2.009 22 K HA -0.165 4.128 4.320 -0.044 0.000 0.210 22 K C 1.874 178.542 176.600 0.113 0.000 1.049 22 K CA 2.196 58.552 56.287 0.114 0.000 0.929 22 K CB -1.014 31.537 32.500 0.085 0.000 0.714 22 K HN 0.154 nan 8.250 nan 0.000 0.440 23 T N 0.569 115.191 114.554 0.114 0.000 2.759 23 T HA -0.166 4.158 4.350 -0.044 0.000 0.269 23 T C 1.489 176.285 174.700 0.160 0.000 1.042 23 T CA 1.404 63.569 62.100 0.109 0.000 1.140 23 T CB -0.484 68.444 68.868 0.100 0.000 0.864 23 T HN 0.399 nan 8.240 nan 0.000 0.455 24 F N 1.845 121.830 119.950 0.059 0.000 2.186 24 F HA -0.005 4.495 4.527 -0.045 0.000 0.299 24 F C 2.452 178.317 175.800 0.109 0.000 1.090 24 F CA 0.925 58.979 58.000 0.090 0.000 1.307 24 F CB 0.007 39.044 39.000 0.062 0.000 1.019 24 F HN -0.094 nan 8.300 nan 0.000 0.489 25 R N -0.201 120.335 120.500 0.061 0.000 2.161 25 R HA -0.072 4.242 4.340 -0.044 0.000 0.213 25 R C 2.202 178.451 176.300 -0.085 0.000 1.055 25 R CA 0.887 56.932 56.100 -0.091 0.000 0.996 25 R CB -0.324 30.001 30.300 0.041 0.000 0.901 25 R HN 0.408 nan 8.270 nan 0.000 0.456 26 Q N 0.451 120.237 119.800 -0.023 0.000 2.170 26 Q HA -0.173 4.141 4.340 -0.044 0.000 0.203 26 Q C 1.825 177.774 176.000 -0.084 0.000 0.976 26 Q CA 1.423 57.206 55.803 -0.032 0.000 0.858 26 Q CB 0.253 28.992 28.738 0.001 0.000 0.907 26 Q HN 0.328 nan 8.270 nan 0.000 0.433 27 Q N -1.780 117.951 119.800 -0.114 0.000 2.339 27 Q HA -0.028 4.285 4.340 -0.044 0.000 0.205 27 Q C 0.663 176.405 176.000 -0.430 0.000 0.925 27 Q CA 0.510 56.176 55.803 -0.229 0.000 0.898 27 Q CB 0.683 29.328 28.738 -0.156 0.000 1.013 27 Q HN 0.432 nan 8.270 nan 0.000 0.504 28 H N -2.518 116.357 119.070 -0.325 0.000 3.230 28 H HA 0.172 4.702 4.556 -0.044 0.000 0.259 28 H C 1.359 176.478 175.328 -0.348 0.000 1.195 28 H CA 0.529 56.343 56.048 -0.391 0.000 1.112 28 H CB 0.990 30.354 29.762 -0.664 0.000 1.638 28 H HN 0.286 nan 8.280 nan 0.000 0.624 29 G N 0.528 109.220 108.800 -0.180 0.000 2.475 29 G HA2 -0.263 3.671 3.960 -0.044 0.000 0.220 29 G HA3 -0.263 3.671 3.960 -0.044 0.000 0.220 29 G C 1.728 176.585 174.900 -0.072 0.000 1.125 29 G CA 1.064 46.094 45.100 -0.116 0.000 0.755 29 G HN 0.424 nan 8.290 nan 0.000 0.565 30 G N -0.726 108.033 108.800 -0.069 0.000 2.777 30 G HA2 0.169 4.103 3.960 -0.044 0.000 0.211 30 G HA3 0.169 4.103 3.960 -0.044 0.000 0.211 30 G C 0.764 175.648 174.900 -0.026 0.000 1.149 30 G CA 0.459 45.533 45.100 -0.044 0.000 0.785 30 G HN 0.327 nan 8.290 nan 0.000 0.536 31 T N 1.974 116.521 114.554 -0.012 0.000 2.902 31 T HA 0.418 4.742 4.350 -0.044 0.000 0.301 31 T C 0.603 175.307 174.700 0.008 0.000 1.012 31 T CA 0.133 62.250 62.100 0.028 0.000 1.151 31 T CB 1.127 70.067 68.868 0.120 0.000 0.946 31 T HN 0.325 nan 8.240 nan 0.000 0.542 32 A N 3.497 126.323 122.820 0.009 0.000 2.409 32 A HA 0.442 4.736 4.320 -0.044 0.000 0.267 32 A C 0.833 178.420 177.584 0.004 0.000 1.127 32 A CA -0.401 51.638 52.037 0.003 0.000 0.795 32 A CB 0.044 19.046 19.000 0.002 0.000 1.061 32 A HN 0.828 nan 8.150 nan 0.000 0.502 33 L N 2.088 123.311 121.223 -0.000 0.000 2.731 33 L HA 0.494 4.808 4.340 -0.044 0.000 0.240 33 L C 0.851 177.717 176.870 -0.005 0.000 1.120 33 L CA 1.348 56.187 54.840 -0.001 0.000 0.913 33 L CB 0.372 42.431 42.059 0.002 0.000 1.213 33 L HN 1.026 nan 8.230 nan 0.000 0.515 34 G N -1.372 107.425 108.800 -0.005 0.000 2.316 34 G HA2 0.305 4.239 3.960 -0.044 0.000 0.296 34 G HA3 0.305 4.239 3.960 -0.044 0.000 0.296 34 G C -1.716 173.180 174.900 -0.006 0.000 1.399 34 G CA -0.724 44.372 45.100 -0.007 0.000 0.833 34 G HN -0.096 nan 8.290 nan 0.000 0.565 35 Q N -1.047 118.750 119.800 -0.005 0.000 2.359 35 Q HA 0.751 5.065 4.340 -0.044 0.000 0.275 35 Q C -0.550 175.448 176.000 -0.004 0.000 1.082 35 Q CA -0.858 54.943 55.803 -0.003 0.000 0.849 35 Q CB 2.738 31.476 28.738 -0.000 0.000 1.377 35 Q HN 0.528 nan 8.270 nan 0.000 0.452 36 I N 0.521 121.089 120.570 -0.002 0.000 2.474 36 I HA 0.461 4.605 4.170 -0.044 0.000 0.294 36 I C 0.005 176.126 176.117 0.006 0.000 1.005 36 I CA -0.752 60.547 61.300 -0.002 0.000 1.113 36 I CB 1.982 39.978 38.000 -0.007 0.000 1.289 36 I HN 0.648 nan 8.210 nan 0.000 0.436 37 T N 0.851 115.412 114.554 0.013 0.000 2.927 37 T HA 0.425 4.748 4.350 -0.044 0.000 0.286 37 T C 0.893 175.619 174.700 0.043 0.000 1.040 37 T CA -0.740 61.376 62.100 0.027 0.000 1.010 37 T CB 1.933 70.818 68.868 0.029 0.000 1.177 37 T HN 0.209 nan 8.240 nan 0.000 0.546 38 V N 0.926 120.884 119.914 0.073 0.000 2.343 38 V HA -0.127 3.967 4.120 -0.044 0.000 0.247 38 V C 2.422 178.656 176.094 0.233 0.000 1.051 38 V CA 2.052 64.442 62.300 0.149 0.000 1.036 38 V CB -0.833 31.085 31.823 0.160 0.000 0.654 38 V HN 0.869 nan 8.190 nan 0.000 0.451 39 D N -0.259 120.231 120.400 0.150 0.000 2.149 39 D HA -0.164 4.449 4.640 -0.044 0.000 0.198 39 D C 2.187 178.557 176.300 0.116 0.000 0.990 39 D CA 1.423 55.505 54.000 0.136 0.000 0.839 39 D CB -0.241 40.599 40.800 0.067 0.000 0.948 39 D HN 0.380 nan 8.370 nan 0.000 0.460 40 M N -0.150 119.491 119.600 0.067 0.000 2.175 40 M HA -0.101 4.353 4.480 -0.044 0.000 0.264 40 M C 2.238 178.549 176.300 0.018 0.000 1.063 40 M CA 0.910 56.230 55.300 0.033 0.000 1.119 40 M CB -0.049 32.558 32.600 0.011 0.000 1.377 40 M HN -0.147 nan 8.290 nan 0.000 0.415 41 S N -0.797 114.905 115.700 0.002 0.000 2.387 41 S HA -0.070 4.374 4.470 -0.044 0.000 0.226 41 S C 1.571 176.081 174.600 -0.151 0.000 1.026 41 S CA 0.934 59.079 58.200 -0.092 0.000 0.972 41 S CB -0.200 62.911 63.200 -0.149 0.000 0.814 41 S HN 0.396 nan 8.310 nan 0.000 0.477 42 Y N 1.012 121.310 120.300 -0.004 0.000 2.475 42 Y HA 0.205 4.730 4.550 -0.042 0.000 0.289 42 Y C 2.154 178.050 175.900 -0.007 0.000 1.121 42 Y CA 0.386 58.483 58.100 -0.004 0.000 1.257 42 Y CB -0.145 38.312 38.460 -0.004 0.000 1.026 42 Y HN 0.302 nan 8.280 nan 0.000 0.555 43 G N -1.177 107.699 108.800 0.126 0.000 3.609 43 G HA2 0.372 4.305 3.960 -0.044 0.000 0.280 43 G HA3 0.372 4.305 3.960 -0.044 0.000 0.280 43 G C 0.968 175.884 174.900 0.027 0.000 1.155 43 G CA 0.040 45.183 45.100 0.071 0.000 0.876 43 G HN 0.422 nan 8.290 nan 0.000 0.535 44 G N 0.845 109.653 108.800 0.015 0.000 2.246 44 G HA2 -0.276 3.658 3.960 -0.044 0.000 0.273 44 G HA3 -0.276 3.658 3.960 -0.044 0.000 0.273 44 G C 0.873 175.767 174.900 -0.009 0.000 1.055 44 G CA 0.212 45.310 45.100 -0.002 0.000 0.851 44 G HN 1.030 nan 8.290 nan 0.000 0.500 45 M N -2.882 116.712 119.600 -0.010 0.000 2.612 45 M HA -0.215 4.239 4.480 -0.044 0.000 0.194 45 M C 0.971 177.258 176.300 -0.022 0.000 0.530 45 M CA 1.528 56.817 55.300 -0.018 0.000 0.548 45 M CB -0.901 31.685 32.600 -0.023 0.000 2.013 45 M HN 0.468 nan 8.290 nan 0.000 0.711 46 R N 1.394 121.887 120.500 -0.012 0.000 2.458 46 R HA 0.331 4.645 4.340 -0.044 0.000 0.303 46 R C 1.318 177.611 176.300 -0.012 0.000 1.013 46 R CA 1.879 57.971 56.100 -0.014 0.000 1.026 46 R CB 0.083 30.381 30.300 -0.004 0.000 0.948 46 R HN 0.528 nan 8.270 nan 0.000 0.417 47 G N 3.268 112.057 108.800 -0.020 0.000 2.225 47 G HA2 -0.327 3.607 3.960 -0.044 0.000 0.254 47 G HA3 -0.327 3.607 3.960 -0.044 0.000 0.254 47 G C 0.253 175.137 174.900 -0.027 0.000 0.988 47 G CA 0.243 45.332 45.100 -0.018 0.000 0.625 47 G HN 0.588 nan 8.290 nan 0.000 0.527 48 M N 1.809 121.390 119.600 -0.033 0.000 2.194 48 M HA 0.361 4.815 4.480 -0.044 0.000 0.347 48 M C 0.275 176.542 176.300 -0.056 0.000 1.439 48 M CA -0.117 55.161 55.300 -0.038 0.000 1.131 48 M CB 0.152 32.731 32.600 -0.034 0.000 1.733 48 M HN 0.113 nan 8.290 nan 0.000 0.467 49 K N 4.208 124.579 120.400 -0.049 0.000 2.307 49 K HA 0.108 4.402 4.320 -0.044 0.000 0.285 49 K C 0.819 177.380 176.600 -0.064 0.000 1.073 49 K CA 0.024 56.278 56.287 -0.056 0.000 0.996 49 K CB 0.195 32.672 32.500 -0.039 0.000 0.994 49 K HN 0.941 nan 8.250 nan 0.000 0.452 50 G N 3.034 111.777 108.800 -0.095 0.000 2.801 50 G HA2 0.148 4.082 3.960 -0.044 0.000 0.213 50 G HA3 0.148 4.082 3.960 -0.044 0.000 0.213 50 G C -0.182 174.649 174.900 -0.116 0.000 1.052 50 G CA -0.045 44.995 45.100 -0.099 0.000 0.868 50 G HN 0.363 nan 8.290 nan 0.000 0.589 51 L N 0.524 121.660 121.223 -0.144 0.000 2.393 51 L HA 0.647 4.961 4.340 -0.044 0.000 0.260 51 L C -0.961 175.844 176.870 -0.108 0.000 1.002 51 L CA -0.881 53.866 54.840 -0.156 0.000 0.818 51 L CB 3.169 45.065 42.059 -0.271 0.000 1.369 51 L HN -0.179 nan 8.230 nan 0.000 0.412 52 V N 2.369 122.217 119.914 -0.109 0.000 2.394 52 V HA 0.385 4.479 4.120 -0.044 0.000 0.282 52 V C -1.411 174.772 176.094 0.147 0.000 1.031 52 V CA -0.392 61.896 62.300 -0.021 0.000 0.881 52 V CB 1.376 33.172 31.823 -0.047 0.000 0.982 52 V HN 0.565 nan 8.190 nan 0.000 0.451 53 Y N 3.358 123.664 120.300 0.011 0.000 2.332 53 Y HA 0.422 4.942 4.550 -0.050 0.000 0.325 53 Y C 0.681 176.608 175.900 0.045 0.000 1.054 53 Y CA -0.451 57.685 58.100 0.061 0.000 1.119 53 Y CB 2.131 40.560 38.460 -0.052 0.000 1.168 53 Y HN 0.700 nan 8.280 nan 0.000 0.439 54 E N 0.895 121.036 120.200 -0.099 0.000 2.340 54 E HA -0.044 4.280 4.350 -0.044 0.000 0.194 54 E C 1.793 178.328 176.600 -0.109 0.000 0.996 54 E CA 1.155 57.484 56.400 -0.119 0.000 0.869 54 E CB 0.470 30.022 29.700 -0.248 0.000 0.835 54 E HN 0.854 nan 8.360 nan 0.000 0.493 55 T N -1.623 112.856 114.554 -0.126 0.000 2.915 55 T HA -0.053 4.271 4.350 -0.044 0.000 0.269 55 T C 0.978 175.792 174.700 0.190 0.000 1.071 55 T CA 0.695 62.804 62.100 0.015 0.000 1.132 55 T CB -0.093 68.789 68.868 0.023 0.000 0.878 55 T HN 0.083 nan 8.240 nan 0.000 0.479 56 S N -0.744 115.117 115.700 0.268 0.000 2.550 56 S HA 0.668 5.111 4.470 -0.044 0.000 0.270 56 S C -1.498 173.150 174.600 0.081 0.000 1.145 56 S CA -0.967 57.351 58.200 0.197 0.000 0.852 56 S CB 2.220 65.587 63.200 0.279 0.000 1.119 56 S HN 0.162 nan 8.310 nan 0.000 0.465 57 V N 2.094 121.974 119.914 -0.056 0.000 2.577 57 V HA 0.593 4.686 4.120 -0.044 0.000 0.303 57 V C -0.945 175.031 176.094 -0.196 0.000 1.042 57 V CA -0.660 61.576 62.300 -0.106 0.000 0.872 57 V CB 1.480 33.250 31.823 -0.088 0.000 0.998 57 V HN 0.943 nan 8.190 nan 0.000 0.423 58 L N 4.361 125.448 121.223 -0.226 0.000 2.282 58 L HA 0.579 4.892 4.340 -0.044 0.000 0.288 58 L C -0.157 176.593 176.870 -0.199 0.000 1.033 58 L CA 0.384 55.048 54.840 -0.292 0.000 0.807 58 L CB 1.251 43.026 42.059 -0.474 0.000 1.209 58 L HN 0.757 nan 8.230 nan 0.000 0.423 59 D N 6.313 126.605 120.400 -0.181 0.000 2.232 59 D HA 0.262 4.876 4.640 -0.044 0.000 0.242 59 D C -1.991 174.238 176.300 -0.118 0.000 1.093 59 D CA -1.775 52.147 54.000 -0.130 0.000 0.845 59 D CB 2.421 43.153 40.800 -0.113 0.000 1.124 59 D HN 0.385 nan 8.370 nan 0.000 0.467 60 P HA -0.125 nan 4.420 nan 0.000 0.216 60 P C 0.381 177.651 177.300 -0.050 0.000 1.150 60 P CA 1.295 64.362 63.100 -0.054 0.000 0.843 60 P CB 0.396 32.077 31.700 -0.031 0.000 0.787 61 D N -1.863 118.502 120.400 -0.059 0.000 2.463 61 D HA -0.002 4.611 4.640 -0.044 0.000 0.237 61 D C 1.652 177.904 176.300 -0.080 0.000 1.013 61 D CA 0.407 54.370 54.000 -0.062 0.000 0.910 61 D CB -0.075 40.694 40.800 -0.052 0.000 1.080 61 D HN 0.113 nan 8.370 nan 0.000 0.498 62 E N 0.735 120.884 120.200 -0.084 0.000 2.230 62 E HA 0.207 4.531 4.350 -0.044 0.000 0.192 62 E C 0.896 177.437 176.600 -0.099 0.000 0.987 62 E CA 0.658 57.006 56.400 -0.087 0.000 0.841 62 E CB 0.387 30.035 29.700 -0.086 0.000 0.783 62 E HN 0.318 nan 8.360 nan 0.000 0.481 63 G N -0.081 108.649 108.800 -0.118 0.000 2.610 63 G HA2 -0.258 3.676 3.960 -0.044 0.000 0.304 63 G HA3 -0.258 3.676 3.960 -0.044 0.000 0.304 63 G C -0.581 174.211 174.900 -0.181 0.000 1.309 63 G CA -0.520 44.502 45.100 -0.131 0.000 0.906 63 G HN 0.197 nan 8.290 nan 0.000 0.521 64 I N 1.204 121.653 120.570 -0.203 0.000 2.752 64 I HA 0.466 4.609 4.170 -0.044 0.000 0.287 64 I C 0.983 176.849 176.117 -0.418 0.000 1.188 64 I CA 0.101 61.187 61.300 -0.357 0.000 1.427 64 I CB 0.255 38.045 38.000 -0.349 0.000 1.365 64 I HN 0.580 nan 8.210 nan 0.000 0.585 65 R N 6.401 126.641 120.500 -0.433 0.000 2.621 65 R HA 0.368 4.682 4.340 -0.044 0.000 0.292 65 R C -0.187 175.931 176.300 -0.303 0.000 0.969 65 R CA -0.502 55.399 56.100 -0.332 0.000 0.887 65 R CB 1.005 31.216 30.300 -0.149 0.000 1.180 65 R HN 0.499 nan 8.270 nan 0.000 0.450 66 F N 0.910 120.933 119.950 0.121 0.000 2.148 66 F HA 0.194 4.692 4.527 -0.047 0.000 0.285 66 F C 2.516 178.426 175.800 0.183 0.000 1.092 66 F CA 0.521 58.617 58.000 0.160 0.000 1.218 66 F CB -0.323 38.773 39.000 0.159 0.000 1.059 66 F HN 0.398 nan 8.300 nan 0.000 0.490 67 R N 0.026 120.818 120.500 0.486 0.000 2.036 67 R HA 0.219 4.533 4.340 -0.044 0.000 0.216 67 R C 1.787 178.082 176.300 -0.008 0.000 1.241 67 R CA 1.301 57.526 56.100 0.208 0.000 0.964 67 R CB -0.933 29.378 30.300 0.019 0.000 0.828 67 R HN 0.332 nan 8.270 nan 0.000 0.468 68 G N -0.971 107.701 108.800 -0.213 0.000 3.441 68 G HA2 0.182 4.115 3.960 -0.044 0.000 0.263 68 G HA3 0.182 4.115 3.960 -0.044 0.000 0.263 68 G C -0.587 174.141 174.900 -0.286 0.000 1.014 68 G CA -0.465 44.467 45.100 -0.280 0.000 0.833 68 G HN 0.089 nan 8.290 nan 0.000 0.514 69 F N 3.139 123.114 119.950 0.040 0.000 2.471 69 F HA 0.357 4.857 4.527 -0.045 0.000 0.365 69 F C 1.376 177.216 175.800 0.065 0.000 1.095 69 F CA -0.816 57.225 58.000 0.069 0.000 1.174 69 F CB 0.884 39.952 39.000 0.112 0.000 1.105 69 F HN 0.030 nan 8.300 nan 0.000 0.535 70 S N 3.230 119.037 115.700 0.179 0.000 2.608 70 S HA 0.255 4.698 4.470 -0.044 0.000 0.261 70 S C 1.351 176.054 174.600 0.173 0.000 1.314 70 S CA -0.808 57.447 58.200 0.092 0.000 0.992 70 S CB 0.786 64.012 63.200 0.042 0.000 0.935 70 S HN 0.630 nan 8.310 nan 0.000 0.564 71 I N 1.294 121.941 120.570 0.127 0.000 2.151 71 I HA -0.114 4.029 4.170 -0.044 0.000 0.243 71 I C -0.752 175.438 176.117 0.122 0.000 1.080 71 I CA 1.269 62.672 61.300 0.171 0.000 1.339 71 I CB -1.581 36.489 38.000 0.117 0.000 1.039 71 I HN 0.514 nan 8.210 nan 0.000 0.409 72 P HA -0.161 nan 4.420 nan 0.000 0.215 72 P C 1.300 178.648 177.300 0.081 0.000 1.153 72 P CA 1.453 64.591 63.100 0.064 0.000 0.853 72 P CB -0.050 31.675 31.700 0.041 0.000 0.788 73 E N -1.083 119.187 120.200 0.116 0.000 2.077 73 E HA -0.171 4.153 4.350 -0.044 0.000 0.193 73 E C 2.019 178.687 176.600 0.114 0.000 0.989 73 E CA 1.208 57.699 56.400 0.150 0.000 0.800 73 E CB -0.714 29.144 29.700 0.264 0.000 0.746 73 E HN 0.229 nan 8.360 nan 0.000 0.452 74 C N 0.932 120.310 119.300 0.129 0.000 2.429 74 C HA -0.100 4.334 4.460 -0.044 0.000 0.277 74 C C 2.661 177.671 174.990 0.033 0.000 1.262 74 C CA 0.286 59.342 59.018 0.063 0.000 1.733 74 C CB -0.649 27.166 27.740 0.125 0.000 2.010 74 C HN 0.453 nan 8.230 nan 0.000 0.483 75 Q N 1.434 121.268 119.800 0.058 0.000 2.096 75 Q HA -0.229 4.085 4.340 -0.044 0.000 0.208 75 Q C 2.204 178.221 176.000 0.028 0.000 0.993 75 Q CA 2.107 57.937 55.803 0.044 0.000 0.862 75 Q CB -0.233 28.534 28.738 0.049 0.000 0.915 75 Q HN 0.816 nan 8.270 nan 0.000 0.416 76 K N -0.940 119.476 120.400 0.027 0.000 2.262 76 K HA 0.059 4.352 4.320 -0.044 0.000 0.200 76 K C 2.199 178.796 176.600 -0.005 0.000 1.049 76 K CA 0.523 56.819 56.287 0.015 0.000 0.979 76 K CB -0.061 32.451 32.500 0.021 0.000 0.773 76 K HN 0.092 nan 8.250 nan 0.000 0.474 77 L N 1.222 122.431 121.223 -0.023 0.000 2.249 77 L HA 0.153 4.467 4.340 -0.044 0.000 0.207 77 L C 0.848 177.663 176.870 -0.092 0.000 1.090 77 L CA 0.035 54.833 54.840 -0.070 0.000 0.802 77 L CB -0.129 41.848 42.059 -0.136 0.000 0.947 77 L HN 0.091 nan 8.230 nan 0.000 0.453 78 L N 0.648 121.824 121.223 -0.078 0.000 2.417 78 L HA 0.224 4.538 4.340 -0.044 0.000 0.268 78 L C -2.144 174.699 176.870 -0.045 0.000 1.158 78 L CA -1.999 52.799 54.840 -0.070 0.000 0.819 78 L CB -0.233 41.795 42.059 -0.052 0.000 1.112 78 L HN -0.233 nan 8.230 nan 0.000 0.458 79 P HA 0.148 nan 4.420 nan 0.000 0.271 79 P C -0.948 176.345 177.300 -0.011 0.000 1.216 79 P CA -0.223 62.855 63.100 -0.037 0.000 0.771 79 P CB 0.716 32.383 31.700 -0.056 0.000 0.864 80 K N 1.157 121.555 120.400 -0.003 0.000 2.139 80 K HA 0.485 4.779 4.320 -0.044 0.000 0.243 80 K C 1.774 178.384 176.600 0.017 0.000 0.983 80 K CA -0.406 55.888 56.287 0.013 0.000 0.890 80 K CB -0.061 32.447 32.500 0.013 0.000 1.090 80 K HN 0.413 nan 8.250 nan 0.000 0.445 81 G N -0.403 108.414 108.800 0.029 0.000 2.470 81 G HA2 0.126 4.059 3.960 -0.044 0.000 0.220 81 G HA3 0.126 4.059 3.960 -0.044 0.000 0.220 81 G C 0.483 175.403 174.900 0.032 0.000 1.121 81 G CA 0.980 46.103 45.100 0.039 0.000 0.766 81 G HN 0.642 nan 8.290 nan 0.000 0.553 85 G N -0.267 108.550 108.800 0.029 0.000 2.989 85 G HA2 0.397 4.331 3.960 -0.044 0.000 0.221 85 G HA3 0.397 4.331 3.960 -0.044 0.000 0.221 85 G C 0.071 175.000 174.900 0.048 0.000 1.050 85 G CA 0.024 45.146 45.100 0.037 0.000 0.913 85 G HN 0.271 nan 8.290 nan 0.000 0.587 86 E N 1.700 121.931 120.200 0.052 0.000 2.204 86 E HA 0.430 4.754 4.350 -0.044 0.000 0.276 86 E C -2.324 174.301 176.600 0.043 0.000 0.974 86 E CA -2.218 54.217 56.400 0.058 0.000 0.815 86 E CB 2.273 32.019 29.700 0.076 0.000 1.119 86 E HN 0.013 nan 8.360 nan 0.000 0.393 87 P HA -0.034 nan 4.420 nan 0.000 0.266 87 P C -0.610 176.722 177.300 0.053 0.000 1.195 87 P CA 0.254 63.374 63.100 0.033 0.000 0.768 87 P CB 0.466 32.182 31.700 0.026 0.000 0.838 88 L N 5.938 127.194 121.223 0.055 0.000 2.360 88 L HA 0.139 4.453 4.340 -0.044 0.000 0.276 88 L C -0.954 175.986 176.870 0.118 0.000 1.121 88 L CA -1.770 53.126 54.840 0.094 0.000 0.845 88 L CB 0.648 42.750 42.059 0.071 0.000 1.143 88 L HN 0.249 nan 8.230 nan 0.000 0.452 89 P HA -0.164 nan 4.420 nan 0.000 0.219 89 P C 0.981 178.403 177.300 0.204 0.000 1.146 89 P CA 1.020 64.256 63.100 0.227 0.000 0.808 89 P CB 0.373 32.310 31.700 0.395 0.000 0.779 90 E N -0.074 120.207 120.200 0.135 0.000 2.049 90 E HA -0.159 4.164 4.350 -0.044 0.000 0.198 90 E C 2.388 179.047 176.600 0.098 0.000 1.007 90 E CA 1.904 58.272 56.400 -0.052 0.000 0.809 90 E CB -1.395 28.189 29.700 -0.193 0.000 0.749 90 E HN 0.268 nan 8.360 nan 0.000 0.450 91 G N 0.567 109.411 108.800 0.074 0.000 2.418 91 G HA2 -0.248 3.686 3.960 -0.044 0.000 0.217 91 G HA3 -0.248 3.686 3.960 -0.044 0.000 0.217 91 G C 1.515 176.482 174.900 0.112 0.000 1.158 91 G CA 0.753 45.893 45.100 0.067 0.000 0.771 91 G HN 0.175 nan 8.290 nan 0.000 0.545 92 L N -0.145 121.126 121.223 0.079 0.000 2.012 92 L HA -0.001 4.312 4.340 -0.044 0.000 0.210 92 L C 2.469 179.388 176.870 0.083 0.000 1.073 92 L CA 1.873 56.724 54.840 0.019 0.000 0.748 92 L CB -0.744 41.292 42.059 -0.039 0.000 0.891 92 L HN 0.238 nan 8.230 nan 0.000 0.431 93 F N -1.028 118.964 119.950 0.069 0.000 2.095 93 F HA -0.297 4.202 4.527 -0.048 0.000 0.298 93 F C 2.304 178.195 175.800 0.152 0.000 1.104 93 F CA 2.087 60.157 58.000 0.116 0.000 1.232 93 F CB -0.672 38.440 39.000 0.187 0.000 0.987 93 F HN 0.341 nan 8.300 nan 0.000 0.475 94 W N 0.846 122.149 121.300 0.005 0.000 2.335 94 W HA -0.264 4.371 4.660 -0.042 0.000 0.311 94 W C 2.188 178.642 176.519 -0.109 0.000 1.213 94 W CA 1.812 59.130 57.345 -0.044 0.000 1.274 94 W CB -0.869 28.602 29.460 0.019 0.000 1.148 94 W HN 0.224 nan 8.180 nan 0.000 0.498 95 L N 1.218 122.563 121.223 0.202 0.000 2.012 95 L HA -0.224 4.090 4.340 -0.044 0.000 0.210 95 L C 2.514 179.395 176.870 0.018 0.000 1.073 95 L CA 1.974 56.882 54.840 0.113 0.000 0.748 95 L CB -1.214 40.868 42.059 0.040 0.000 0.891 95 L HN -0.055 nan 8.230 nan 0.000 0.431 96 L N -1.715 119.471 121.223 -0.062 0.000 2.046 96 L HA -0.197 4.117 4.340 -0.044 0.000 0.208 96 L C 2.460 179.262 176.870 -0.113 0.000 1.077 96 L CA 1.203 56.001 54.840 -0.070 0.000 0.747 96 L CB -0.646 41.352 42.059 -0.100 0.000 0.896 96 L HN 0.152 nan 8.230 nan 0.000 0.432 97 V N -0.247 119.511 119.914 -0.260 0.000 2.358 97 V HA -0.228 3.866 4.120 -0.044 0.000 0.246 97 V C 2.550 178.683 176.094 0.066 0.000 1.047 97 V CA 2.342 64.551 62.300 -0.151 0.000 1.035 97 V CB -0.541 30.999 31.823 -0.472 0.000 0.658 97 V HN 0.671 nan 8.190 nan 0.000 0.452 98 T N -3.896 110.577 114.554 -0.135 0.000 3.014 98 T HA 0.325 4.648 4.350 -0.044 0.000 0.250 98 T C 1.624 176.313 174.700 -0.019 0.000 1.060 98 T CA 1.150 63.194 62.100 -0.093 0.000 1.040 98 T CB 0.895 69.606 68.868 -0.263 0.000 0.971 98 T HN 0.883 nan 8.240 nan 0.000 0.497 99 G N 1.338 110.134 108.800 -0.006 0.000 2.234 99 G HA2 -0.255 3.679 3.960 -0.044 0.000 0.260 99 G HA3 -0.255 3.679 3.960 -0.044 0.000 0.260 99 G C -0.089 174.897 174.900 0.143 0.000 0.987 99 G CA 0.416 45.541 45.100 0.042 0.000 0.625 99 G HN 0.757 nan 8.290 nan 0.000 0.532 100 Q N -0.094 119.800 119.800 0.157 0.000 2.248 100 Q HA 0.705 5.018 4.340 -0.044 0.000 0.263 100 Q C 0.238 176.342 176.000 0.173 0.000 1.007 100 Q CA -1.080 54.837 55.803 0.189 0.000 0.877 100 Q CB 1.868 30.726 28.738 0.199 0.000 1.315 100 Q HN 0.302 nan 8.270 nan 0.000 0.454 101 I N 3.901 124.481 120.570 0.017 0.000 2.436 101 I HA 0.139 4.283 4.170 -0.044 0.000 0.289 101 I C -1.864 174.190 176.117 -0.105 0.000 1.083 101 I CA -1.612 59.620 61.300 -0.114 0.000 1.372 101 I CB 0.049 37.907 38.000 -0.237 0.000 1.408 101 I HN 0.347 nan 8.210 nan 0.000 0.516 102 P HA 0.157 nan 4.420 nan 0.000 0.276 102 P C -0.168 176.922 177.300 -0.350 0.000 1.244 102 P CA -0.246 62.550 63.100 -0.506 0.000 0.801 102 P CB 0.724 32.019 31.700 -0.675 0.000 1.006 103 T N -2.761 111.558 114.554 -0.392 0.000 2.847 103 T HA 0.374 4.697 4.350 -0.044 0.000 0.279 103 T C 1.681 176.242 174.700 -0.233 0.000 0.984 103 T CA -0.003 61.947 62.100 -0.249 0.000 0.988 103 T CB 0.542 69.284 68.868 -0.210 0.000 1.040 103 T HN 0.430 nan 8.240 nan 0.000 0.528 104 G N 0.207 108.917 108.800 -0.149 0.000 2.440 104 G HA2 -0.050 3.884 3.960 -0.044 0.000 0.218 104 G HA3 -0.050 3.884 3.960 -0.044 0.000 0.218 104 G C 1.749 176.577 174.900 -0.120 0.000 1.154 104 G CA 0.746 45.777 45.100 -0.115 0.000 0.767 104 G HN 1.110 nan 8.290 nan 0.000 0.552 105 A N 0.191 122.936 122.820 -0.125 0.000 1.972 105 A HA -0.060 4.234 4.320 -0.044 0.000 0.219 105 A C 2.421 179.912 177.584 -0.154 0.000 1.169 105 A CA 1.885 53.858 52.037 -0.106 0.000 0.635 105 A CB -0.253 18.695 19.000 -0.086 0.000 0.810 105 A HN 0.374 nan 8.150 nan 0.000 0.446 106 Q N -0.214 119.394 119.800 -0.320 0.000 2.079 106 Q HA -0.095 4.219 4.340 -0.044 0.000 0.200 106 Q C 2.276 178.116 176.000 -0.266 0.000 0.974 106 Q CA 1.592 57.071 55.803 -0.539 0.000 0.840 106 Q CB -1.033 26.895 28.738 -1.349 0.000 0.898 106 Q HN 0.472 nan 8.270 nan 0.000 0.430 107 V N 1.191 120.960 119.914 -0.241 0.000 2.343 107 V HA -0.205 3.889 4.120 -0.044 0.000 0.247 107 V C 2.400 178.455 176.094 -0.066 0.000 1.051 107 V CA 1.764 63.987 62.300 -0.128 0.000 1.036 107 V CB -0.632 31.116 31.823 -0.124 0.000 0.654 107 V HN 0.286 nan 8.190 nan 0.000 0.451 108 S N -1.483 114.194 115.700 -0.038 0.000 2.400 108 S HA -0.271 4.173 4.470 -0.044 0.000 0.232 108 S C 1.490 176.101 174.600 0.018 0.000 1.025 108 S CA 1.908 60.101 58.200 -0.011 0.000 0.993 108 S CB -0.429 62.773 63.200 0.003 0.000 0.808 108 S HN 0.795 nan 8.310 nan 0.000 0.478 109 W N 2.196 123.425 121.300 -0.117 0.000 2.355 109 W HA -0.110 4.523 4.660 -0.045 0.000 0.309 109 W C 1.572 178.004 176.519 -0.145 0.000 1.206 109 W CA 1.146 58.442 57.345 -0.081 0.000 1.284 109 W CB -0.452 28.995 29.460 -0.021 0.000 1.145 109 W HN 0.218 nan 8.180 nan 0.000 0.502 110 L N 0.386 121.549 121.223 -0.100 0.000 2.012 110 L HA -0.303 4.011 4.340 -0.044 0.000 0.210 110 L C 2.614 178.933 176.870 -0.919 0.000 1.073 110 L CA 1.782 56.181 54.840 -0.735 0.000 0.748 110 L CB -1.561 40.057 42.059 -0.735 0.000 0.891 110 L HN -0.123 nan 8.230 nan 0.000 0.431 111 S N 0.672 116.081 115.700 -0.485 0.000 2.365 111 S HA -0.263 4.181 4.470 -0.044 0.000 0.221 111 S C 1.865 176.348 174.600 -0.195 0.000 1.037 111 S CA 2.113 60.171 58.200 -0.237 0.000 1.060 111 S CB -0.429 62.725 63.200 -0.077 0.000 0.974 111 S HN 0.508 nan 8.310 nan 0.000 0.427 112 K N 1.660 121.930 120.400 -0.216 0.000 2.059 112 K HA -0.194 4.100 4.320 -0.044 0.000 0.212 112 K C 1.984 178.430 176.600 -0.255 0.000 1.050 112 K CA 1.756 57.928 56.287 -0.192 0.000 0.927 112 K CB -0.409 32.029 32.500 -0.104 0.000 0.714 112 K HN 0.162 nan 8.250 nan 0.000 0.447 113 E N 0.426 120.309 120.200 -0.529 0.000 2.038 113 E HA -0.169 4.154 4.350 -0.044 0.000 0.195 113 E C 1.655 178.154 176.600 -0.168 0.000 1.000 113 E CA 1.544 57.617 56.400 -0.545 0.000 0.803 113 E CB -0.257 28.751 29.700 -1.153 0.000 0.750 113 E HN 0.478 nan 8.360 nan 0.000 0.448 114 W N 0.213 121.315 121.300 -0.330 0.000 2.425 114 W HA 0.163 4.800 4.660 -0.038 0.000 0.277 114 W C 2.246 178.714 176.519 -0.085 0.000 1.231 114 W CA 0.811 58.023 57.345 -0.223 0.000 1.248 114 W CB -1.165 28.127 29.460 -0.280 0.000 1.117 114 W HN 0.210 nan 8.180 nan 0.000 0.568 115 A N 0.681 123.577 122.820 0.126 0.000 1.898 115 A HA -0.189 4.105 4.320 -0.044 0.000 0.216 115 A C 2.023 179.630 177.584 0.037 0.000 1.181 115 A CA 1.698 53.784 52.037 0.083 0.000 0.620 115 A CB -0.592 18.434 19.000 0.044 0.000 0.819 115 A HN 0.266 nan 8.150 nan 0.000 0.442 116 K N -0.544 119.856 120.400 -0.001 0.000 2.147 116 K HA -0.089 4.204 4.320 -0.044 0.000 0.205 116 K C 2.052 178.656 176.600 0.007 0.000 1.049 116 K CA 1.358 57.641 56.287 -0.007 0.000 0.936 116 K CB -0.136 32.347 32.500 -0.028 0.000 0.722 116 K HN 0.357 nan 8.250 nan 0.000 0.446 117 R N 0.429 120.938 120.500 0.014 0.000 2.240 117 R HA 0.127 4.440 4.340 -0.044 0.000 0.203 117 R C 0.360 176.663 176.300 0.004 0.000 1.011 117 R CA 0.114 56.218 56.100 0.007 0.000 1.007 117 R CB 0.287 30.583 30.300 -0.008 0.000 0.911 117 R HN 0.017 nan 8.270 nan 0.000 0.468 118 A N 1.712 124.541 122.820 0.014 0.000 2.666 118 A HA 0.505 4.798 4.320 -0.044 0.000 0.301 118 A C -0.337 177.251 177.584 0.006 0.000 1.470 118 A CA 0.067 52.109 52.037 0.009 0.000 1.159 118 A CB -0.100 18.916 19.000 0.026 0.000 1.116 118 A HN 0.256 nan 8.150 nan 0.000 0.548 119 A N 2.641 125.463 122.820 0.003 0.000 2.459 119 A HA 0.658 4.952 4.320 -0.044 0.000 0.296 119 A C -1.248 176.335 177.584 -0.002 0.000 1.039 119 A CA -0.424 51.615 52.037 0.003 0.000 0.698 119 A CB 0.956 19.961 19.000 0.007 0.000 1.261 119 A HN 0.677 nan 8.150 nan 0.000 0.405 120 L N 3.310 124.527 121.223 -0.009 0.000 2.325 120 L HA 0.739 5.053 4.340 -0.044 0.000 0.278 120 L C -2.074 174.777 176.870 -0.032 0.000 1.023 120 L CA -1.474 53.351 54.840 -0.025 0.000 0.811 120 L CB 1.447 43.489 42.059 -0.028 0.000 1.249 120 L HN 0.554 nan 8.230 nan 0.000 0.431 121 P HA 0.322 nan 4.420 nan 0.000 0.287 121 P C 0.408 177.673 177.300 -0.058 0.000 1.270 121 P CA -0.531 62.552 63.100 -0.028 0.000 0.844 121 P CB 1.488 33.205 31.700 0.028 0.000 1.068 122 S N 1.294 117.002 115.700 0.014 0.000 2.372 122 S HA -0.275 4.168 4.470 -0.044 0.000 0.227 122 S C 1.743 176.349 174.600 0.011 0.000 1.044 122 S CA 2.319 60.527 58.200 0.013 0.000 1.050 122 S CB -1.116 62.102 63.200 0.030 0.000 0.901 122 S HN 0.794 nan 8.310 nan 0.000 0.447 123 H N -0.765 118.278 119.070 -0.045 0.000 2.421 123 H HA 0.041 4.570 4.556 -0.046 0.000 0.298 123 H C 1.811 177.098 175.328 -0.068 0.000 1.087 123 H CA 1.449 57.464 56.048 -0.055 0.000 1.330 123 H CB -0.431 29.301 29.762 -0.051 0.000 1.388 123 H HN 0.285 nan 8.280 nan 0.000 0.526 124 V N 0.881 120.446 119.914 -0.582 0.000 2.323 124 V HA -0.207 3.886 4.120 -0.044 0.000 0.244 124 V C 2.605 178.567 176.094 -0.221 0.000 1.041 124 V CA 1.344 63.384 62.300 -0.434 0.000 1.025 124 V CB -0.386 31.180 31.823 -0.428 0.000 0.656 124 V HN 0.393 nan 8.190 nan 0.000 0.451 125 V N 0.049 119.870 119.914 -0.154 0.000 2.469 125 V HA -0.303 3.791 4.120 -0.044 0.000 0.251 125 V C 2.570 178.597 176.094 -0.113 0.000 1.064 125 V CA 2.611 64.851 62.300 -0.099 0.000 1.066 125 V CB -1.106 30.678 31.823 -0.064 0.000 0.667 125 V HN 0.606 nan 8.190 nan 0.000 0.461 126 T N -0.076 114.408 114.554 -0.118 0.000 2.708 126 T HA -0.239 4.085 4.350 -0.044 0.000 0.266 126 T C 1.844 176.429 174.700 -0.192 0.000 1.037 126 T CA 2.179 64.210 62.100 -0.115 0.000 1.146 126 T CB -0.256 68.569 68.868 -0.072 0.000 0.865 126 T HN 0.542 nan 8.240 nan 0.000 0.435 127 M N 0.463 119.901 119.600 -0.271 0.000 2.132 127 M HA -0.004 4.449 4.480 -0.044 0.000 0.263 127 M C 1.999 177.822 176.300 -0.794 0.000 1.065 127 M CA 1.568 56.569 55.300 -0.499 0.000 1.122 127 M CB -0.350 31.987 32.600 -0.438 0.000 1.365 127 M HN 0.201 nan 8.290 nan 0.000 0.411 128 L N 0.618 121.559 121.223 -0.469 0.000 2.017 128 L HA -0.246 4.068 4.340 -0.044 0.000 0.208 128 L C 2.013 178.817 176.870 -0.110 0.000 1.073 128 L CA 1.401 56.110 54.840 -0.218 0.000 0.745 128 L CB -0.951 41.091 42.059 -0.029 0.000 0.894 128 L HN 0.309 nan 8.230 nan 0.000 0.432 129 D N -0.151 120.175 120.400 -0.122 0.000 2.178 129 D HA -0.150 4.464 4.640 -0.044 0.000 0.201 129 D C 1.644 177.906 176.300 -0.065 0.000 0.980 129 D CA 1.156 55.113 54.000 -0.071 0.000 0.842 129 D CB -0.310 40.452 40.800 -0.063 0.000 0.948 129 D HN 0.370 nan 8.370 nan 0.000 0.472 130 N N -0.935 117.691 118.700 -0.123 0.000 2.336 130 N HA 0.025 4.739 4.740 -0.044 0.000 0.189 130 N C -0.158 175.367 175.510 0.026 0.000 1.113 130 N CA -0.225 52.784 53.050 -0.068 0.000 0.858 130 N CB 0.190 38.623 38.487 -0.090 0.000 0.970 130 N HN -0.039 nan 8.380 nan 0.000 0.471 131 F N 1.938 121.880 119.950 -0.014 0.000 2.553 131 F HA 0.156 4.656 4.527 -0.045 0.000 0.356 131 F C -1.447 174.340 175.800 -0.021 0.000 1.142 131 F CA -2.786 55.208 58.000 -0.011 0.000 1.322 131 F CB -0.171 38.824 39.000 -0.008 0.000 1.126 131 F HN -0.036 nan 8.300 nan 0.000 0.599 132 P HA 0.094 nan 4.420 nan 0.000 0.271 132 P C 0.621 177.934 177.300 0.023 0.000 1.218 132 P CA -0.053 63.092 63.100 0.076 0.000 0.780 132 P CB 0.317 32.045 31.700 0.046 0.000 0.901 133 T N -2.454 112.096 114.554 -0.006 0.000 3.085 133 T HA -0.093 4.230 4.350 -0.044 0.000 0.263 133 T C 0.993 175.668 174.700 -0.041 0.000 1.127 133 T CA 0.538 62.611 62.100 -0.046 0.000 1.103 133 T CB -0.760 68.072 68.868 -0.060 0.000 0.921 133 T HN 0.434 nan 8.240 nan 0.000 0.510 134 N N 0.747 119.435 118.700 -0.020 0.000 2.336 134 N HA 0.096 4.810 4.740 -0.044 0.000 0.189 134 N C 0.145 175.645 175.510 -0.015 0.000 1.113 134 N CA -0.332 52.713 53.050 -0.009 0.000 0.858 134 N CB -0.355 38.135 38.487 0.005 0.000 0.970 134 N HN 0.372 nan 8.380 nan 0.000 0.471 135 L N 1.992 123.184 121.223 -0.052 0.000 2.281 135 L HA 0.244 4.557 4.340 -0.044 0.000 0.285 135 L C 0.054 176.881 176.870 -0.072 0.000 1.074 135 L CA -0.672 54.112 54.840 -0.093 0.000 0.817 135 L CB 0.056 41.971 42.059 -0.241 0.000 1.168 135 L HN 0.216 nan 8.230 nan 0.000 0.434 136 H N 6.871 125.891 119.070 -0.083 0.000 3.038 136 H HA 0.051 4.583 4.556 -0.041 0.000 0.338 136 H C -1.665 173.639 175.328 -0.039 0.000 1.041 136 H CA -0.225 55.801 56.048 -0.036 0.000 1.394 136 H CB 0.959 30.707 29.762 -0.022 0.000 1.357 136 H HN 0.540 nan 8.280 nan 0.000 0.600 137 P HA -0.190 nan 4.420 nan 0.000 0.220 137 P C 1.367 178.757 177.300 0.150 0.000 1.148 137 P CA 1.096 64.195 63.100 -0.001 0.000 0.803 137 P CB 0.217 31.963 31.700 0.077 0.000 0.782 138 M N -0.617 119.238 119.600 0.425 0.000 2.175 138 M HA -0.062 4.391 4.480 -0.044 0.000 0.264 138 M C 2.056 178.416 176.300 0.099 0.000 1.063 138 M CA 1.472 56.904 55.300 0.218 0.000 1.119 138 M CB -1.709 30.974 32.600 0.138 0.000 1.377 138 M HN -0.080 nan 8.290 nan 0.000 0.415 139 S N 0.467 116.224 115.700 0.095 0.000 2.348 139 S HA -0.168 4.276 4.470 -0.044 0.000 0.221 139 S C 1.848 176.386 174.600 -0.103 0.000 1.033 139 S CA 1.122 59.302 58.200 -0.034 0.000 1.010 139 S CB -0.291 62.858 63.200 -0.084 0.000 0.891 139 S HN 0.518 nan 8.310 nan 0.000 0.442 140 Q N 0.263 119.972 119.800 -0.152 0.000 2.112 140 Q HA -0.165 4.148 4.340 -0.044 0.000 0.206 140 Q C 2.327 178.397 176.000 0.115 0.000 0.987 140 Q CA 1.276 56.983 55.803 -0.159 0.000 0.858 140 Q CB -0.481 28.223 28.738 -0.057 0.000 0.905 140 Q HN 0.406 nan 8.270 nan 0.000 0.420 141 L N 0.437 121.727 121.223 0.111 0.000 2.005 141 L HA -0.154 4.160 4.340 -0.044 0.000 0.207 141 L C 2.491 179.448 176.870 0.144 0.000 1.072 141 L CA 2.098 57.026 54.840 0.147 0.000 0.744 141 L CB -0.846 41.290 42.059 0.129 0.000 0.895 141 L HN 0.074 nan 8.230 nan 0.000 0.433 142 S N -0.720 115.034 115.700 0.090 0.000 2.359 142 S HA -0.207 4.236 4.470 -0.044 0.000 0.224 142 S C 2.154 176.822 174.600 0.112 0.000 1.035 142 S CA 1.399 59.641 58.200 0.071 0.000 1.018 142 S CB -0.580 62.626 63.200 0.010 0.000 0.876 142 S HN 0.668 nan 8.310 nan 0.000 0.448 143 A N 1.356 124.253 122.820 0.129 0.000 1.902 143 A HA 0.168 4.462 4.320 -0.044 0.000 0.217 143 A C 2.480 180.188 177.584 0.208 0.000 1.181 143 A CA 1.945 54.096 52.037 0.190 0.000 0.623 143 A CB -1.416 17.755 19.000 0.285 0.000 0.818 143 A HN 0.783 nan 8.150 nan 0.000 0.443 144 A N -0.098 122.861 122.820 0.231 0.000 1.908 144 A HA -0.107 4.186 4.320 -0.044 0.000 0.218 144 A C 2.099 179.766 177.584 0.137 0.000 1.181 144 A CA 1.684 53.816 52.037 0.159 0.000 0.627 144 A CB -0.612 18.487 19.000 0.165 0.000 0.818 144 A HN 0.502 nan 8.150 nan 0.000 0.445 145 I N -0.840 119.844 120.570 0.190 0.000 2.286 145 I HA -0.178 3.966 4.170 -0.044 0.000 0.245 145 I C 2.590 178.856 176.117 0.248 0.000 1.104 145 I CA 1.569 63.024 61.300 0.259 0.000 1.397 145 I CB -0.639 37.568 38.000 0.344 0.000 1.072 145 I HN 0.209 nan 8.210 nan 0.000 0.417 146 T N 0.886 115.553 114.554 0.189 0.000 2.635 146 T HA -0.251 4.073 4.350 -0.044 0.000 0.267 146 T C 2.071 176.845 174.700 0.123 0.000 1.040 146 T CA 1.752 63.945 62.100 0.155 0.000 1.156 146 T CB -0.432 68.508 68.868 0.119 0.000 0.863 146 T HN 0.490 nan 8.240 nan 0.000 0.430 147 A N 0.854 123.744 122.820 0.117 0.000 2.024 147 A HA 0.002 4.295 4.320 -0.044 0.000 0.220 147 A C 2.195 179.848 177.584 0.115 0.000 1.164 147 A CA 1.126 53.239 52.037 0.126 0.000 0.643 147 A CB -0.824 18.233 19.000 0.095 0.000 0.806 147 A HN 0.526 nan 8.150 nan 0.000 0.451 148 L N -0.156 121.074 121.223 0.012 0.000 2.465 148 L HA -0.147 4.167 4.340 -0.044 0.000 0.224 148 L C 2.206 178.805 176.870 -0.452 0.000 1.145 148 L CA 1.084 55.829 54.840 -0.158 0.000 0.834 148 L CB -0.579 41.425 42.059 -0.092 0.000 0.944 148 L HN 0.770 nan 8.230 nan 0.000 0.451 149 N N -1.117 117.426 118.700 -0.262 0.000 2.364 149 N HA -0.223 4.491 4.740 -0.044 0.000 0.183 149 N C 1.802 177.193 175.510 -0.199 0.000 1.022 149 N CA 1.084 53.974 53.050 -0.266 0.000 0.883 149 N CB -0.037 38.459 38.487 0.016 0.000 0.965 149 N HN 0.005 nan 8.380 nan 0.000 0.438 150 S N 0.086 115.712 115.700 -0.123 0.000 2.409 150 S HA -0.193 4.250 4.470 -0.044 0.000 0.237 150 S C 1.321 175.854 174.600 -0.111 0.000 1.060 150 S CA 1.478 59.621 58.200 -0.094 0.000 1.052 150 S CB -0.317 62.868 63.200 -0.025 0.000 0.871 150 S HN 0.514 nan 8.310 nan 0.000 0.465 151 E N 0.647 120.731 120.200 -0.195 0.000 2.474 151 E HA 0.112 4.436 4.350 -0.044 0.000 0.194 151 E C 0.705 177.235 176.600 -0.118 0.000 1.041 151 E CA -0.081 56.222 56.400 -0.161 0.000 0.874 151 E CB -0.038 29.541 29.700 -0.202 0.000 0.914 151 E HN 0.401 nan 8.360 nan 0.000 0.498 152 S N 2.172 117.787 115.700 -0.140 0.000 2.737 152 S HA -0.044 4.400 4.470 -0.044 0.000 0.315 152 S C 0.943 175.611 174.600 0.113 0.000 1.236 152 S CA -0.255 57.999 58.200 0.091 0.000 1.093 152 S CB 0.245 63.590 63.200 0.242 0.000 0.832 152 S HN 0.024 nan 8.310 nan 0.000 0.507 153 N N 4.101 122.902 118.700 0.168 0.000 2.331 153 N HA -0.030 4.684 4.740 -0.044 0.000 0.180 153 N C 1.066 176.648 175.510 0.121 0.000 1.019 153 N CA 0.961 54.083 53.050 0.119 0.000 0.881 153 N CB -0.542 38.015 38.487 0.117 0.000 0.972 153 N HN 0.778 nan 8.380 nan 0.000 0.435 154 F N 1.782 121.778 119.950 0.077 0.000 2.128 154 F HA 0.075 4.577 4.527 -0.041 0.000 0.295 154 F C 2.166 178.011 175.800 0.075 0.000 1.100 154 F CA 1.112 59.149 58.000 0.063 0.000 1.260 154 F CB -0.404 38.620 39.000 0.041 0.000 1.009 154 F HN 0.011 nan 8.300 nan 0.000 0.476 155 A N 0.519 123.332 122.820 -0.010 0.000 1.978 155 A HA -0.209 4.085 4.320 -0.044 0.000 0.220 155 A C 2.346 179.885 177.584 -0.075 0.000 1.170 155 A CA 1.845 53.850 52.037 -0.054 0.000 0.636 155 A CB -0.835 18.204 19.000 0.065 0.000 0.810 155 A HN 0.504 nan 8.150 nan 0.000 0.448 156 R N -0.734 119.733 120.500 -0.055 0.000 2.057 156 R HA 0.019 4.332 4.340 -0.044 0.000 0.229 156 R C 2.452 178.705 176.300 -0.078 0.000 1.136 156 R CA 1.238 57.310 56.100 -0.046 0.000 0.952 156 R CB -0.428 29.858 30.300 -0.023 0.000 0.848 156 R HN 0.418 nan 8.270 nan 0.000 0.430 157 A N 0.131 122.883 122.820 -0.112 0.000 1.917 157 A HA -0.266 4.028 4.320 -0.044 0.000 0.219 157 A C 2.042 179.521 177.584 -0.175 0.000 1.182 157 A CA 1.659 53.619 52.037 -0.129 0.000 0.633 157 A CB -1.010 17.919 19.000 -0.119 0.000 0.819 157 A HN 0.609 nan 8.150 nan 0.000 0.448 158 Y N 0.481 120.536 120.300 -0.408 0.000 2.097 158 Y HA -0.141 4.388 4.550 -0.034 0.000 0.282 158 Y C 2.751 178.550 175.900 -0.168 0.000 1.152 158 Y CA 1.445 59.329 58.100 -0.359 0.000 1.136 158 Y CB -0.682 37.420 38.460 -0.597 0.000 0.975 158 Y HN 0.331 nan 8.280 nan 0.000 0.498 159 A N 0.331 123.173 122.820 0.037 0.000 1.927 159 A HA -0.288 4.006 4.320 -0.044 0.000 0.220 159 A C 2.034 179.583 177.584 -0.057 0.000 1.185 159 A CA 2.250 54.301 52.037 0.024 0.000 0.639 159 A CB -0.818 18.187 19.000 0.008 0.000 0.820 159 A HN 0.686 nan 8.150 nan 0.000 0.451 160 E N -1.946 118.202 120.200 -0.086 0.000 2.347 160 E HA 0.172 4.496 4.350 -0.044 0.000 0.196 160 E C 1.157 177.683 176.600 -0.123 0.000 1.008 160 E CA 0.380 56.727 56.400 -0.089 0.000 0.852 160 E CB -0.194 29.465 29.700 -0.069 0.000 0.783 160 E HN 0.865 nan 8.360 nan 0.000 0.505 161 G N 1.859 110.535 108.800 -0.207 0.000 2.131 161 G HA2 -0.244 3.690 3.960 -0.044 0.000 0.201 161 G HA3 -0.244 3.690 3.960 -0.044 0.000 0.201 161 G C 0.308 175.103 174.900 -0.175 0.000 1.000 161 G CA 0.092 45.058 45.100 -0.224 0.000 0.680 161 G HN 0.261 nan 8.290 nan 0.000 0.514 162 I N -1.161 119.317 120.570 -0.153 0.000 2.948 162 I HA 0.478 4.622 4.170 -0.044 0.000 0.290 162 I C 1.073 177.132 176.117 -0.096 0.000 1.226 162 I CA -1.034 60.212 61.300 -0.090 0.000 1.413 162 I CB 0.322 38.302 38.000 -0.033 0.000 1.352 162 I HN 0.043 nan 8.210 nan 0.000 0.597 163 L N 6.038 127.196 121.223 -0.109 0.000 2.453 163 L HA 0.138 4.452 4.340 -0.044 0.000 0.272 163 L C 1.746 178.422 176.870 -0.322 0.000 1.182 163 L CA 0.186 54.935 54.840 -0.153 0.000 0.858 163 L CB 0.377 42.369 42.059 -0.112 0.000 1.120 163 L HN 0.891 nan 8.230 nan 0.000 0.474 164 R N 1.706 121.924 120.500 -0.471 0.000 2.170 164 R HA -0.194 4.119 4.340 -0.044 0.000 0.242 164 R C 1.294 177.155 176.300 -0.730 0.000 1.145 164 R CA 1.631 57.096 56.100 -1.060 0.000 0.984 164 R CB -1.395 28.580 30.300 -0.541 0.000 0.869 164 R HN 0.836 nan 8.270 nan 0.000 0.455 165 T N -0.681 113.687 114.554 -0.311 0.000 2.915 165 T HA -0.043 4.281 4.350 -0.044 0.000 0.269 165 T C 1.560 176.241 174.700 -0.031 0.000 1.071 165 T CA 0.914 62.945 62.100 -0.115 0.000 1.132 165 T CB -0.023 68.823 68.868 -0.037 0.000 0.878 165 T HN 0.304 nan 8.240 nan 0.000 0.479 166 K N -0.394 119.940 120.400 -0.110 0.000 2.417 166 K HA 0.144 4.438 4.320 -0.044 0.000 0.196 166 K C 1.098 177.677 176.600 -0.034 0.000 1.023 166 K CA -0.254 55.969 56.287 -0.107 0.000 1.122 166 K CB -0.031 32.403 32.500 -0.111 0.000 0.850 166 K HN 0.323 nan 8.250 nan 0.000 0.521 167 Y N 1.690 122.043 120.300 0.089 0.000 2.040 167 Y HA -0.339 4.188 4.550 -0.038 0.000 0.275 167 Y C 2.282 178.241 175.900 0.099 0.000 1.171 167 Y CA 1.113 59.356 58.100 0.238 0.000 1.123 167 Y CB -1.295 37.356 38.460 0.318 0.000 0.963 167 Y HN 0.384 nan 8.280 nan 0.000 0.493 168 W N 1.458 122.876 121.300 0.196 0.000 2.292 168 W HA -0.274 4.357 4.660 -0.048 0.000 0.304 168 W C 1.357 177.913 176.519 0.061 0.000 1.228 168 W CA 1.758 59.122 57.345 0.032 0.000 1.241 168 W CB -0.978 28.416 29.460 -0.111 0.000 1.142 168 W HN 0.272 nan 8.180 nan 0.000 0.520 169 E N 0.589 120.102 120.200 -1.146 0.000 2.077 169 E HA -0.236 4.088 4.350 -0.044 0.000 0.193 169 E C 2.225 178.637 176.600 -0.313 0.000 0.989 169 E CA 2.134 57.826 56.400 -1.180 0.000 0.800 169 E CB -0.383 28.652 29.700 -1.109 0.000 0.746 169 E HN 0.291 nan 8.360 nan 0.000 0.452 170 M N -0.135 119.436 119.600 -0.050 0.000 2.236 170 M HA -0.087 4.366 4.480 -0.044 0.000 0.266 170 M C 2.239 178.661 176.300 0.203 0.000 1.070 170 M CA 0.680 56.068 55.300 0.146 0.000 1.137 170 M CB 0.095 32.855 32.600 0.267 0.000 1.378 170 M HN -0.072 nan 8.290 nan 0.000 0.426 171 V N -0.541 119.474 119.914 0.169 0.000 2.324 171 V HA -0.321 3.773 4.120 -0.044 0.000 0.250 171 V C 2.177 178.335 176.094 0.107 0.000 1.060 171 V CA 2.153 64.481 62.300 0.046 0.000 1.042 171 V CB -0.856 30.925 31.823 -0.069 0.000 0.650 171 V HN 0.528 nan 8.190 nan 0.000 0.450 172 Y N 1.090 121.415 120.300 0.042 0.000 2.145 172 Y HA -0.229 4.295 4.550 -0.043 0.000 0.286 172 Y C 2.637 178.578 175.900 0.068 0.000 1.145 172 Y CA 2.064 60.217 58.100 0.089 0.000 1.148 172 Y CB -0.116 38.432 38.460 0.147 0.000 0.981 172 Y HN 0.255 nan 8.280 nan 0.000 0.507 173 E N -0.087 120.228 120.200 0.191 0.000 2.058 173 E HA -0.244 4.080 4.350 -0.044 0.000 0.194 173 E C 2.463 179.053 176.600 -0.016 0.000 0.997 173 E CA 1.418 57.869 56.400 0.086 0.000 0.801 173 E CB -0.814 28.975 29.700 0.148 0.000 0.746 173 E HN 0.481 nan 8.360 nan 0.000 0.450 174 S N 0.649 116.368 115.700 0.031 0.000 2.368 174 S HA -0.132 4.312 4.470 -0.044 0.000 0.225 174 S C 2.141 176.615 174.600 -0.210 0.000 1.030 174 S CA 1.455 59.660 58.200 0.008 0.000 0.999 174 S CB -0.123 63.173 63.200 0.160 0.000 0.844 174 S HN 0.286 nan 8.310 nan 0.000 0.459 175 A N 2.209 124.906 122.820 -0.206 0.000 1.883 175 A HA -0.057 4.237 4.320 -0.044 0.000 0.217 175 A C 2.385 179.750 177.584 -0.365 0.000 1.186 175 A CA 1.876 53.750 52.037 -0.272 0.000 0.624 175 A CB -0.681 18.237 19.000 -0.137 0.000 0.822 175 A HN 0.596 nan 8.150 nan 0.000 0.444 176 M N -0.292 119.094 119.600 -0.356 0.000 2.175 176 M HA -0.120 4.334 4.480 -0.044 0.000 0.264 176 M C 1.426 177.529 176.300 -0.329 0.000 1.063 176 M CA 1.410 56.502 55.300 -0.347 0.000 1.119 176 M CB -1.357 31.064 32.600 -0.299 0.000 1.377 176 M HN 0.350 nan 8.290 nan 0.000 0.415 177 D N 0.629 120.901 120.400 -0.213 0.000 2.117 177 D HA -0.122 4.491 4.640 -0.044 0.000 0.197 177 D C 2.004 178.188 176.300 -0.195 0.000 0.987 177 D CA 0.854 54.778 54.000 -0.127 0.000 0.829 177 D CB -0.366 40.450 40.800 0.026 0.000 0.961 177 D HN 0.179 nan 8.370 nan 0.000 0.460 178 L N 0.888 121.910 121.223 -0.335 0.000 2.046 178 L HA -0.091 4.223 4.340 -0.044 0.000 0.208 178 L C 2.075 178.651 176.870 -0.489 0.000 1.077 178 L CA 1.316 55.884 54.840 -0.454 0.000 0.747 178 L CB -0.722 40.897 42.059 -0.733 0.000 0.896 178 L HN -0.032 nan 8.230 nan 0.000 0.432 179 I N -0.347 119.831 120.570 -0.653 0.000 2.179 179 I HA -0.275 3.869 4.170 -0.044 0.000 0.242 179 I C 2.636 178.353 176.117 -0.666 0.000 1.088 179 I CA 1.293 62.064 61.300 -0.881 0.000 1.357 179 I CB -0.747 36.312 38.000 -1.568 0.000 1.051 179 I HN 0.316 nan 8.210 nan 0.000 0.409 180 A N 0.859 123.295 122.820 -0.640 0.000 1.892 180 A HA -0.280 4.013 4.320 -0.044 0.000 0.218 180 A C 2.313 179.839 177.584 -0.096 0.000 1.188 180 A CA 2.109 53.998 52.037 -0.248 0.000 0.631 180 A CB -0.553 18.355 19.000 -0.154 0.000 0.822 180 A HN 0.392 nan 8.150 nan 0.000 0.447 181 K N -0.653 119.670 120.400 -0.128 0.000 2.167 181 K HA 0.160 4.454 4.320 -0.044 0.000 0.203 181 K C 1.855 178.394 176.600 -0.102 0.000 1.052 181 K CA 0.649 56.890 56.287 -0.076 0.000 0.956 181 K CB -0.300 32.184 32.500 -0.026 0.000 0.735 181 K HN 0.423 nan 8.250 nan 0.000 0.451 182 L N 1.458 122.588 121.223 -0.155 0.000 2.010 182 L HA -0.223 4.091 4.340 -0.044 0.000 0.219 182 L C -0.794 175.913 176.870 -0.271 0.000 1.077 182 L CA 1.851 56.583 54.840 -0.180 0.000 0.773 182 L CB -1.191 40.735 42.059 -0.222 0.000 0.892 182 L HN 0.154 nan 8.230 nan 0.000 0.436 183 P HA -0.110 nan 4.420 nan 0.000 0.220 183 P C 1.665 178.809 177.300 -0.261 0.000 1.148 183 P CA 1.305 63.903 63.100 -0.835 0.000 0.803 183 P CB -0.257 30.722 31.700 -1.202 0.000 0.782 184 C N -0.891 118.329 119.300 -0.134 0.000 2.446 184 C HA -0.053 4.381 4.460 -0.044 0.000 0.277 184 C C 2.904 177.918 174.990 0.040 0.000 1.275 184 C CA 0.554 59.564 59.018 -0.014 0.000 1.727 184 C CB -1.455 26.275 27.740 -0.016 0.000 2.010 184 C HN 0.105 nan 8.230 nan 0.000 0.486 185 V N 1.559 121.488 119.914 0.024 0.000 2.295 185 V HA -0.205 3.889 4.120 -0.044 0.000 0.246 185 V C 2.726 178.913 176.094 0.154 0.000 1.049 185 V CA 2.294 64.640 62.300 0.077 0.000 1.024 185 V CB -1.336 30.531 31.823 0.073 0.000 0.648 185 V HN 0.592 nan 8.190 nan 0.000 0.447 186 A N 0.014 122.932 122.820 0.163 0.000 1.877 186 A HA -0.086 4.208 4.320 -0.044 0.000 0.216 186 A C 2.401 180.289 177.584 0.507 0.000 1.186 186 A CA 2.091 54.333 52.037 0.341 0.000 0.620 186 A CB -0.805 18.370 19.000 0.292 0.000 0.822 186 A HN 0.570 nan 8.150 nan 0.000 0.443 187 A N -0.650 122.441 122.820 0.451 0.000 1.969 187 A HA -0.106 4.188 4.320 -0.044 0.000 0.218 187 A C 2.112 179.850 177.584 0.256 0.000 1.169 187 A CA 1.789 54.053 52.037 0.377 0.000 0.635 187 A CB -0.395 18.806 19.000 0.335 0.000 0.810 187 A HN 0.517 nan 8.150 nan 0.000 0.445 188 K N -0.224 120.292 120.400 0.192 0.000 2.057 188 K HA -0.082 4.212 4.320 -0.044 0.000 0.207 188 K C 1.792 178.465 176.600 0.121 0.000 1.049 188 K CA 1.437 57.799 56.287 0.125 0.000 0.931 188 K CB -0.289 32.261 32.500 0.084 0.000 0.714 188 K HN 0.550 nan 8.250 nan 0.000 0.440 189 I N -0.057 120.625 120.570 0.188 0.000 2.179 189 I HA -0.318 3.825 4.170 -0.044 0.000 0.242 189 I C 2.224 178.377 176.117 0.061 0.000 1.088 189 I CA 1.360 62.764 61.300 0.174 0.000 1.357 189 I CB -0.504 37.685 38.000 0.314 0.000 1.051 189 I HN 0.225 nan 8.210 nan 0.000 0.409 190 Y N 1.797 122.098 120.300 0.002 0.000 2.081 190 Y HA -0.347 4.176 4.550 -0.046 0.000 0.280 190 Y C 2.809 178.611 175.900 -0.163 0.000 1.163 190 Y CA 1.931 59.899 58.100 -0.221 0.000 1.135 190 Y CB -0.266 37.985 38.460 -0.349 0.000 0.970 190 Y HN -0.052 nan 8.280 nan 0.000 0.498 191 R N 0.595 121.113 120.500 0.030 0.000 2.073 191 R HA -0.163 4.151 4.340 -0.044 0.000 0.234 191 R C 2.086 178.310 176.300 -0.128 0.000 1.134 191 R CA 2.133 58.224 56.100 -0.016 0.000 0.952 191 R CB -0.819 29.515 30.300 0.058 0.000 0.850 191 R HN 0.545 nan 8.270 nan 0.000 0.433 192 N N -0.674 117.954 118.700 -0.121 0.000 2.036 192 N HA -0.191 4.523 4.740 -0.044 0.000 0.195 192 N C 1.178 176.542 175.510 -0.245 0.000 1.037 192 N CA 1.156 54.125 53.050 -0.135 0.000 0.855 192 N CB -0.113 38.330 38.487 -0.072 0.000 1.033 192 N HN 0.021 nan 8.380 nan 0.000 0.423 193 L N -0.472 120.476 121.223 -0.458 0.000 2.095 193 L HA -0.048 4.266 4.340 -0.044 0.000 0.204 193 L C 1.065 177.441 176.870 -0.823 0.000 1.080 193 L CA 1.633 56.024 54.840 -0.748 0.000 0.759 193 L CB -0.584 40.691 42.059 -1.307 0.000 0.914 193 L HN 0.259 nan 8.230 nan 0.000 0.439 194 Y N -1.535 118.552 120.300 -0.355 0.000 2.462 194 Y HA 0.289 4.812 4.550 -0.045 0.000 0.253 194 Y C 0.893 176.631 175.900 -0.270 0.000 1.095 194 Y CA -0.384 57.480 58.100 -0.394 0.000 1.283 194 Y CB 0.246 38.271 38.460 -0.724 0.000 1.138 194 Y HN -0.062 nan 8.280 nan 0.000 0.522 195 R N 0.546 120.962 120.500 -0.139 0.000 2.711 195 R HA 0.473 4.786 4.340 -0.044 0.000 0.350 195 R C -0.101 176.155 176.300 -0.072 0.000 1.146 195 R CA -0.448 55.605 56.100 -0.078 0.000 1.190 195 R CB -0.068 30.206 30.300 -0.043 0.000 1.312 195 R HN 0.073 nan 8.270 nan 0.000 0.635 196 A N 0.404 123.175 122.820 -0.083 0.000 2.591 196 A HA 0.331 4.624 4.320 -0.044 0.000 0.244 196 A C 1.435 178.991 177.584 -0.047 0.000 1.031 196 A CA 1.532 53.528 52.037 -0.068 0.000 0.767 196 A CB -0.308 18.652 19.000 -0.066 0.000 0.942 196 A HN 0.819 nan 8.150 nan 0.000 0.514 197 G N 1.400 110.176 108.800 -0.040 0.000 2.194 197 G HA2 -0.139 3.795 3.960 -0.044 0.000 0.236 197 G HA3 -0.139 3.795 3.960 -0.044 0.000 0.236 197 G C 0.600 175.485 174.900 -0.026 0.000 0.987 197 G CA 0.847 45.929 45.100 -0.030 0.000 0.635 197 G HN 2.251 nan 8.290 nan 0.000 0.520 198 S N -0.504 115.180 115.700 -0.027 0.000 2.672 198 S HA 0.800 5.244 4.470 -0.044 0.000 0.276 198 S C 0.087 174.681 174.600 -0.010 0.000 1.207 198 S CA 0.679 58.867 58.200 -0.020 0.000 1.002 198 S CB 2.140 65.327 63.200 -0.022 0.000 0.998 198 S HN 1.745 nan 8.310 nan 0.000 0.542 199 S N 0.263 115.961 115.700 -0.004 0.000 2.542 199 S HA 0.422 4.866 4.470 -0.044 0.000 0.293 199 S C 0.965 175.575 174.600 0.016 0.000 1.089 199 S CA -0.705 57.497 58.200 0.004 0.000 0.961 199 S CB 0.785 63.986 63.200 0.000 0.000 1.062 199 S HN 0.979 nan 8.310 nan 0.000 0.483 200 I N 1.758 122.344 120.570 0.028 0.000 2.493 200 I HA 0.376 4.520 4.170 -0.044 0.000 0.254 200 I C 1.277 177.415 176.117 0.034 0.000 1.160 200 I CA 0.707 62.033 61.300 0.044 0.000 1.445 200 I CB -1.244 36.794 38.000 0.063 0.000 1.086 200 I HN 1.009 nan 8.210 nan 0.000 0.433 201 G N 0.870 109.683 108.800 0.021 0.000 2.725 201 G HA2 0.073 4.007 3.960 -0.044 0.000 0.220 201 G HA3 0.073 4.007 3.960 -0.044 0.000 0.220 201 G C -0.373 174.537 174.900 0.016 0.000 1.357 201 G CA -0.340 44.769 45.100 0.016 0.000 0.866 201 G HN 0.974 nan 8.290 nan 0.000 0.548 202 A N -0.740 122.087 122.820 0.011 0.000 2.294 202 A HA 0.795 5.089 4.320 -0.044 0.000 0.330 202 A C 0.461 178.051 177.584 0.009 0.000 1.133 202 A CA -0.595 51.447 52.037 0.009 0.000 0.836 202 A CB 0.823 19.826 19.000 0.004 0.000 1.190 202 A HN 1.070 nan 8.150 nan 0.000 0.492 203 I N 1.446 122.022 120.570 0.009 0.000 2.395 203 I HA 0.134 4.278 4.170 -0.044 0.000 0.289 203 I C -0.617 175.500 176.117 0.000 0.000 1.023 203 I CA -0.037 61.269 61.300 0.010 0.000 1.350 203 I CB 1.385 39.399 38.000 0.023 0.000 1.409 203 I HN 0.637 nan 8.210 nan 0.000 0.507 204 D N 4.557 124.948 120.400 -0.014 0.000 2.412 204 D HA 0.125 4.739 4.640 -0.044 0.000 0.224 204 D C 0.992 177.281 176.300 -0.019 0.000 1.093 204 D CA -0.385 53.598 54.000 -0.027 0.000 0.850 204 D CB 1.280 42.042 40.800 -0.063 0.000 1.046 204 D HN 0.490 nan 8.370 nan 0.000 0.507 205 S N 3.092 118.786 115.700 -0.009 0.000 2.528 205 S HA -0.181 4.263 4.470 -0.044 0.000 0.244 205 S C 1.191 175.785 174.600 -0.010 0.000 0.982 205 S CA 0.724 58.922 58.200 -0.004 0.000 0.953 205 S CB -0.103 63.094 63.200 -0.006 0.000 0.754 205 S HN 0.447 nan 8.310 nan 0.000 0.529 206 K N 0.604 120.992 120.400 -0.020 0.000 2.404 206 K HA 0.358 4.651 4.320 -0.044 0.000 0.194 206 K C 0.128 176.714 176.600 -0.024 0.000 1.023 206 K CA 0.074 56.350 56.287 -0.018 0.000 1.094 206 K CB 0.034 32.526 32.500 -0.013 0.000 0.841 206 K HN 0.370 nan 8.250 nan 0.000 0.523 207 L N 1.598 122.796 121.223 -0.042 0.000 2.358 207 L HA 0.253 4.566 4.340 -0.044 0.000 0.268 207 L C 0.269 177.174 176.870 0.058 0.000 1.032 207 L CA -1.271 53.542 54.840 -0.044 0.000 0.805 207 L CB 0.717 42.627 42.059 -0.248 0.000 1.253 207 L HN 0.199 nan 8.230 nan 0.000 0.452 208 D N -0.720 119.755 120.400 0.125 0.000 2.357 208 D HA -0.101 4.513 4.640 -0.044 0.000 0.242 208 D C 0.628 177.103 176.300 0.291 0.000 1.153 208 D CA -0.491 53.627 54.000 0.196 0.000 0.918 208 D CB 1.241 42.159 40.800 0.195 0.000 1.181 208 D HN 0.689 nan 8.370 nan 0.000 0.435 209 W N 2.063 123.448 121.300 0.143 0.000 2.321 209 W HA -0.247 4.383 4.660 -0.049 0.000 0.306 209 W C 2.181 178.807 176.519 0.178 0.000 1.217 209 W CA 2.109 59.562 57.345 0.180 0.000 1.257 209 W CB -0.242 29.423 29.460 0.342 0.000 1.145 209 W HN 0.369 nan 8.180 nan 0.000 0.509 210 S N -1.558 114.306 115.700 0.273 0.000 2.355 210 S HA -0.282 4.162 4.470 -0.044 0.000 0.222 210 S C 1.626 176.314 174.600 0.147 0.000 1.031 210 S CA 1.539 59.809 58.200 0.117 0.000 0.993 210 S CB -0.927 62.352 63.200 0.133 0.000 0.859 210 S HN 0.569 nan 8.310 nan 0.000 0.453 211 H N 1.078 120.185 119.070 0.063 0.000 2.353 211 H HA -0.037 4.493 4.556 -0.044 0.000 0.300 211 H C 2.120 177.486 175.328 0.064 0.000 1.090 211 H CA 1.458 57.538 56.048 0.053 0.000 1.327 211 H CB -0.094 29.703 29.762 0.058 0.000 1.383 211 H HN 0.380 nan 8.280 nan 0.000 0.508 212 N N -0.476 118.325 118.700 0.169 0.000 2.104 212 N HA -0.188 4.526 4.740 -0.044 0.000 0.190 212 N C 1.614 177.208 175.510 0.140 0.000 1.024 212 N CA 1.046 54.144 53.050 0.079 0.000 0.853 212 N CB -0.144 38.371 38.487 0.047 0.000 1.008 212 N HN 0.205 nan 8.380 nan 0.000 0.424 213 F N 1.918 121.800 119.950 -0.114 0.000 2.069 213 F HA -0.203 4.298 4.527 -0.043 0.000 0.298 213 F C 2.670 178.445 175.800 -0.042 0.000 1.113 213 F CA 1.789 59.687 58.000 -0.170 0.000 1.214 213 F CB -1.309 37.476 39.000 -0.359 0.000 0.978 213 F HN 0.106 nan 8.300 nan 0.000 0.474 214 T N -2.004 112.569 114.554 0.031 0.000 2.788 214 T HA -0.195 4.129 4.350 -0.044 0.000 0.268 214 T C 1.864 176.643 174.700 0.132 0.000 1.044 214 T CA 1.624 63.757 62.100 0.055 0.000 1.139 214 T CB -1.055 67.911 68.868 0.163 0.000 0.867 214 T HN 0.419 nan 8.240 nan 0.000 0.454 215 N N 1.080 119.880 118.700 0.166 0.000 2.039 215 N HA -0.026 4.687 4.740 -0.044 0.000 0.193 215 N C 2.087 177.646 175.510 0.082 0.000 1.044 215 N CA 1.606 54.732 53.050 0.127 0.000 0.847 215 N CB -0.306 38.248 38.487 0.113 0.000 1.030 215 N HN 0.351 nan 8.380 nan 0.000 0.422 216 M N 0.658 120.319 119.600 0.101 0.000 2.279 216 M HA -0.125 4.329 4.480 -0.044 0.000 0.264 216 M C 1.839 178.187 176.300 0.081 0.000 1.062 216 M CA 1.116 56.475 55.300 0.099 0.000 1.099 216 M CB -0.212 32.478 32.600 0.151 0.000 1.394 216 M HN 0.223 nan 8.290 nan 0.000 0.426 217 L N -0.886 120.354 121.223 0.028 0.000 2.240 217 L HA 0.019 4.333 4.340 -0.044 0.000 0.211 217 L C 1.486 178.358 176.870 0.003 0.000 1.106 217 L CA 0.890 55.702 54.840 -0.047 0.000 0.793 217 L CB -0.242 41.663 42.059 -0.257 0.000 0.927 217 L HN 0.600 nan 8.230 nan 0.000 0.446 218 G N -1.591 107.202 108.800 -0.011 0.000 2.154 218 G HA2 -0.246 3.688 3.960 -0.044 0.000 0.186 218 G HA3 -0.246 3.688 3.960 -0.044 0.000 0.186 218 G C -0.222 174.458 174.900 -0.367 0.000 1.000 218 G CA -0.665 44.329 45.100 -0.175 0.000 0.664 218 G HN 0.214 nan 8.290 nan 0.000 0.513 219 Y N 0.853 121.051 120.300 -0.170 0.000 2.330 219 Y HA 0.488 5.012 4.550 -0.044 0.000 0.336 219 Y C 1.802 177.644 175.900 -0.097 0.000 1.036 219 Y CA 0.174 58.128 58.100 -0.243 0.000 1.125 219 Y CB 1.895 39.970 38.460 -0.641 0.000 1.194 219 Y HN 0.184 nan 8.280 nan 0.000 0.469 220 T N -2.504 112.056 114.554 0.010 0.000 3.040 220 T HA -0.032 4.291 4.350 -0.044 0.000 0.252 220 T C 0.456 175.185 174.700 0.049 0.000 1.064 220 T CA -0.037 62.080 62.100 0.028 0.000 1.110 220 T CB -0.089 68.774 68.868 -0.008 0.000 0.921 220 T HN 0.564 nan 8.240 nan 0.000 0.480 221 D N 1.656 122.098 120.400 0.070 0.000 2.520 221 D HA 0.157 4.771 4.640 -0.044 0.000 0.243 221 D C 1.392 177.734 176.300 0.070 0.000 1.160 221 D CA 0.533 54.591 54.000 0.096 0.000 0.877 221 D CB 1.275 42.184 40.800 0.181 0.000 1.150 221 D HN 0.370 nan 8.370 nan 0.000 0.494 222 A N 4.576 127.415 122.820 0.032 0.000 1.972 222 A HA -0.203 4.091 4.320 -0.044 0.000 0.219 222 A C 1.917 179.463 177.584 -0.063 0.000 1.169 222 A CA 1.043 53.064 52.037 -0.027 0.000 0.635 222 A CB -0.166 18.823 19.000 -0.018 0.000 0.810 222 A HN 0.542 nan 8.150 nan 0.000 0.446 223 Q N -1.622 118.153 119.800 -0.041 0.000 2.245 223 Q HA -0.020 4.294 4.340 -0.044 0.000 0.201 223 Q C 1.652 177.442 176.000 -0.349 0.000 0.955 223 Q CA 0.857 56.579 55.803 -0.136 0.000 0.870 223 Q CB -0.501 28.234 28.738 -0.005 0.000 0.945 223 Q HN 0.695 nan 8.270 nan 0.000 0.461 224 F N 0.858 120.434 119.950 -0.624 0.000 2.171 224 F HA -0.194 4.306 4.527 -0.044 0.000 0.300 224 F C 1.879 177.398 175.800 -0.469 0.000 1.090 224 F CA 1.742 59.264 58.000 -0.796 0.000 1.293 224 F CB -0.222 38.448 39.000 -0.549 0.000 1.013 224 F HN 0.021 nan 8.300 nan 0.000 0.486 225 T N 0.013 114.391 114.554 -0.292 0.000 2.788 225 T HA -0.157 4.166 4.350 -0.044 0.000 0.268 225 T C 1.799 176.323 174.700 -0.293 0.000 1.044 225 T CA 1.456 63.376 62.100 -0.301 0.000 1.139 225 T CB -0.256 68.452 68.868 -0.267 0.000 0.867 225 T HN 0.278 nan 8.240 nan 0.000 0.454 226 E N 0.884 120.944 120.200 -0.233 0.000 2.077 226 E HA -0.071 4.253 4.350 -0.044 0.000 0.193 226 E C 2.268 178.764 176.600 -0.174 0.000 0.989 226 E CA 0.722 57.045 56.400 -0.129 0.000 0.800 226 E CB -0.460 29.209 29.700 -0.053 0.000 0.746 226 E HN 0.319 nan 8.360 nan 0.000 0.452 227 L N 0.637 121.642 121.223 -0.363 0.000 2.012 227 L HA -0.191 4.122 4.340 -0.044 0.000 0.210 227 L C 2.428 178.980 176.870 -0.530 0.000 1.073 227 L CA 1.699 56.154 54.840 -0.641 0.000 0.748 227 L CB -0.507 41.031 42.059 -0.868 0.000 0.891 227 L HN 0.078 nan 8.230 nan 0.000 0.431 228 M N -0.423 118.789 119.600 -0.646 0.000 2.108 228 M HA -0.195 4.259 4.480 -0.044 0.000 0.261 228 M C 2.354 178.547 176.300 -0.179 0.000 1.066 228 M CA 1.735 56.726 55.300 -0.515 0.000 1.107 228 M CB -0.379 31.847 32.600 -0.624 0.000 1.356 228 M HN 0.204 nan 8.290 nan 0.000 0.406 229 R N -0.887 119.536 120.500 -0.127 0.000 2.083 229 R HA -0.171 4.143 4.340 -0.044 0.000 0.237 229 R C 2.123 178.445 176.300 0.037 0.000 1.137 229 R CA 1.690 57.796 56.100 0.010 0.000 0.951 229 R CB -1.090 29.219 30.300 0.014 0.000 0.851 229 R HN 0.336 nan 8.270 nan 0.000 0.434 230 L N 0.135 121.346 121.223 -0.021 0.000 1.976 230 L HA -0.217 4.096 4.340 -0.044 0.000 0.209 230 L C 2.210 179.091 176.870 0.019 0.000 1.071 230 L CA 1.729 56.562 54.840 -0.012 0.000 0.746 230 L CB -0.904 41.110 42.059 -0.075 0.000 0.890 230 L HN 0.096 nan 8.230 nan 0.000 0.432 231 Y N 0.003 120.216 120.300 -0.146 0.000 2.069 231 Y HA -0.310 4.212 4.550 -0.047 0.000 0.278 231 Y C 2.312 178.252 175.900 0.067 0.000 1.175 231 Y CA 2.334 60.388 58.100 -0.077 0.000 1.134 231 Y CB -0.570 37.725 38.460 -0.274 0.000 0.965 231 Y HN 0.221 nan 8.280 nan 0.000 0.498 232 L N -1.212 120.212 121.223 0.334 0.000 2.275 232 L HA -0.199 4.115 4.340 -0.044 0.000 0.215 232 L C 2.238 179.266 176.870 0.264 0.000 1.119 232 L CA 1.549 56.595 54.840 0.343 0.000 0.790 232 L CB -0.655 41.611 42.059 0.346 0.000 0.919 232 L HN 0.234 nan 8.230 nan 0.000 0.443 233 T N 0.325 114.982 114.554 0.171 0.000 2.851 233 T HA -0.061 4.263 4.350 -0.044 0.000 0.262 233 T C 1.850 176.570 174.700 0.033 0.000 1.043 233 T CA 1.303 63.453 62.100 0.083 0.000 1.140 233 T CB -0.059 68.838 68.868 0.048 0.000 0.872 233 T HN 0.443 nan 8.240 nan 0.000 0.446 234 I N -0.647 119.945 120.570 0.037 0.000 2.676 234 I HA -0.042 4.101 4.170 -0.044 0.000 0.259 234 I C 1.858 177.937 176.117 -0.063 0.000 1.194 234 I CA 1.562 62.855 61.300 -0.012 0.000 1.473 234 I CB -0.481 37.444 38.000 -0.125 0.000 1.096 234 I HN 0.187 nan 8.210 nan 0.000 0.443 235 H N 0.320 119.328 119.070 -0.104 0.000 2.548 235 H HA 0.159 4.688 4.556 -0.046 0.000 0.265 235 H C 2.380 177.835 175.328 0.213 0.000 0.969 235 H CA 0.690 56.678 56.048 -0.101 0.000 1.155 235 H CB 0.129 29.660 29.762 -0.384 0.000 1.394 235 H HN 0.300 nan 8.280 nan 0.000 0.570 236 S N -0.176 115.694 115.700 0.283 0.000 2.427 236 S HA -0.251 4.193 4.470 -0.044 0.000 0.261 236 S C 0.636 175.455 174.600 0.366 0.000 1.091 236 S CA 2.244 60.600 58.200 0.259 0.000 1.251 236 S CB -0.180 63.021 63.200 0.003 0.000 1.160 236 S HN 0.603 nan 8.310 nan 0.000 0.436 237 D N -2.803 117.883 120.400 0.476 0.000 2.654 237 D HA 0.396 5.010 4.640 -0.044 0.000 0.231 237 D C -1.097 175.582 176.300 0.631 0.000 1.239 237 D CA -0.462 53.868 54.000 0.551 0.000 0.790 237 D CB 0.994 42.132 40.800 0.563 0.000 1.480 237 D HN 0.275 nan 8.370 nan 0.000 0.442 238 H N 2.577 121.821 119.070 0.290 0.000 2.946 238 H HA 0.191 4.719 4.556 -0.047 0.000 0.217 238 H C -0.415 174.924 175.328 0.019 0.000 1.393 238 H CA 0.130 56.265 56.048 0.145 0.000 1.306 238 H CB 0.450 30.322 29.762 0.184 0.000 2.062 238 H HN 0.734 nan 8.280 nan 0.000 0.520 239 E N -1.289 118.888 120.200 -0.038 0.000 8.774 239 E HA -0.213 4.111 4.350 -0.044 0.000 0.169 239 E C 0.223 176.369 176.600 -0.756 0.000 1.453 239 E CA 1.028 57.289 56.400 -0.233 0.000 2.527 239 E CB -1.124 28.455 29.700 -0.203 0.000 1.274 239 E HN 0.439 nan 8.360 nan 0.000 0.438 240 G N -0.659 107.479 108.800 -1.104 0.000 2.683 240 G HA2 0.208 4.141 3.960 -0.044 0.000 0.213 240 G HA3 0.208 4.141 3.960 -0.044 0.000 0.213 240 G C 1.149 175.708 174.900 -0.568 0.000 1.142 240 G CA 0.544 44.840 45.100 -1.339 0.000 0.793 240 G HN 0.799 nan 8.290 nan 0.000 0.534 241 G N 0.638 109.199 108.800 -0.398 0.000 2.813 241 G HA2 0.018 3.952 3.960 -0.044 0.000 0.209 241 G HA3 0.018 3.952 3.960 -0.044 0.000 0.209 241 G C 0.688 175.492 174.900 -0.161 0.000 1.150 241 G CA 0.100 45.023 45.100 -0.295 0.000 0.785 241 G HN 0.613 nan 8.290 nan 0.000 0.535 242 N N -0.217 118.407 118.700 -0.126 0.000 2.482 242 N HA 0.168 4.882 4.740 -0.044 0.000 0.260 242 N C 1.192 176.615 175.510 -0.144 0.000 1.236 242 N CA -0.197 52.785 53.050 -0.113 0.000 0.938 242 N CB 1.366 39.883 38.487 0.050 0.000 1.128 242 N HN -0.166 nan 8.380 nan 0.000 0.448 243 V N 0.996 120.677 119.914 -0.389 0.000 2.250 243 V HA -0.350 3.744 4.120 -0.044 0.000 0.250 243 V C 2.487 178.558 176.094 -0.040 0.000 1.060 243 V CA 2.572 64.722 62.300 -0.250 0.000 1.030 243 V CB -1.433 30.179 31.823 -0.352 0.000 0.643 243 V HN 0.930 nan 8.190 nan 0.000 0.445 244 S N 1.385 117.157 115.700 0.121 0.000 2.351 244 S HA -0.203 4.241 4.470 -0.044 0.000 0.220 244 S C 2.140 176.809 174.600 0.116 0.000 1.035 244 S CA 1.568 59.850 58.200 0.137 0.000 1.031 244 S CB -0.864 62.399 63.200 0.106 0.000 0.928 244 S HN 0.653 nan 8.310 nan 0.000 0.433 245 A N 1.607 124.517 122.820 0.148 0.000 1.902 245 A HA -0.140 4.154 4.320 -0.044 0.000 0.217 245 A C 2.196 179.905 177.584 0.209 0.000 1.181 245 A CA 1.674 53.819 52.037 0.180 0.000 0.623 245 A CB -1.453 17.602 19.000 0.093 0.000 0.818 245 A HN 0.827 nan 8.150 nan 0.000 0.443 246 H N -0.696 118.369 119.070 -0.008 0.000 2.352 246 H HA -0.127 4.428 4.556 -0.003 0.000 0.299 246 H C 2.126 177.511 175.328 0.096 0.000 1.097 246 H CA 1.637 57.688 56.048 0.006 0.000 1.311 246 H CB 0.153 29.877 29.762 -0.063 0.000 1.377 246 H HN 0.456 nan 8.280 nan 0.000 0.504 247 T N -0.070 114.505 114.554 0.035 0.000 2.708 247 T HA -0.201 4.123 4.350 -0.044 0.000 0.266 247 T C 2.354 177.088 174.700 0.057 0.000 1.037 247 T CA 1.670 63.748 62.100 -0.036 0.000 1.146 247 T CB -0.409 68.431 68.868 -0.048 0.000 0.865 247 T HN 0.560 nan 8.240 nan 0.000 0.435 248 S N 0.979 116.755 115.700 0.126 0.000 2.383 248 S HA -0.227 4.217 4.470 -0.044 0.000 0.229 248 S C 1.872 176.601 174.600 0.215 0.000 1.030 248 S CA 1.710 60.006 58.200 0.161 0.000 1.002 248 S CB -0.749 62.580 63.200 0.215 0.000 0.829 248 S HN 0.755 nan 8.310 nan 0.000 0.467 249 H N 0.986 120.170 119.070 0.190 0.000 2.326 249 H HA 0.089 4.611 4.556 -0.056 0.000 0.301 249 H C 2.071 177.503 175.328 0.172 0.000 1.081 249 H CA 1.452 57.643 56.048 0.237 0.000 1.334 249 H CB -0.409 29.569 29.762 0.359 0.000 1.385 249 H HN 0.311 nan 8.280 nan 0.000 0.504 250 L N 0.262 121.637 121.223 0.253 0.000 2.012 250 L HA -0.138 4.176 4.340 -0.044 0.000 0.210 250 L C 2.220 179.108 176.870 0.030 0.000 1.073 250 L CA 1.519 56.417 54.840 0.097 0.000 0.748 250 L CB -0.858 41.175 42.059 -0.044 0.000 0.891 250 L HN 0.300 nan 8.230 nan 0.000 0.431 251 V N -0.067 119.864 119.914 0.027 0.000 2.379 251 V HA -0.122 3.972 4.120 -0.044 0.000 0.245 251 V C 2.608 178.700 176.094 -0.002 0.000 1.044 251 V CA 1.550 63.856 62.300 0.009 0.000 1.036 251 V CB -1.461 30.369 31.823 0.012 0.000 0.664 251 V HN 0.621 nan 8.190 nan 0.000 0.453 252 G N 0.348 109.150 108.800 0.002 0.000 2.432 252 G HA2 -0.278 3.656 3.960 -0.044 0.000 0.219 252 G HA3 -0.278 3.656 3.960 -0.044 0.000 0.219 252 G C 1.850 176.709 174.900 -0.069 0.000 1.135 252 G CA 1.311 46.384 45.100 -0.045 0.000 0.767 252 G HN 0.642 nan 8.290 nan 0.000 0.550 253 S N 0.918 116.584 115.700 -0.056 0.000 2.419 253 S HA 0.138 4.582 4.470 -0.044 0.000 0.235 253 S C 2.354 176.952 174.600 -0.003 0.000 1.019 253 S CA 1.386 59.565 58.200 -0.035 0.000 0.982 253 S CB -0.291 62.882 63.200 -0.046 0.000 0.789 253 S HN 0.581 nan 8.310 nan 0.000 0.490 254 A N 0.868 123.679 122.820 -0.015 0.000 2.238 254 A HA 0.533 4.827 4.320 -0.044 0.000 0.208 254 A C 1.303 178.858 177.584 -0.048 0.000 1.177 254 A CA 0.509 52.537 52.037 -0.015 0.000 0.804 254 A CB -0.749 18.241 19.000 -0.016 0.000 0.823 254 A HN 0.876 nan 8.150 nan 0.000 0.482 255 L N -1.335 119.845 121.223 -0.071 0.000 4.406 255 L HA -0.171 4.143 4.340 -0.044 0.000 0.406 255 L C 0.158 176.986 176.870 -0.070 0.000 1.133 255 L CA -0.008 54.763 54.840 -0.116 0.000 0.974 255 L CB -2.767 39.209 42.059 -0.138 0.000 2.152 255 L HN 0.209 nan 8.230 nan 0.000 0.736 256 S N 0.844 116.510 115.700 -0.057 0.000 2.549 256 S HA 0.274 4.718 4.470 -0.044 0.000 0.283 256 S C 0.502 175.106 174.600 0.007 0.000 1.320 256 S CA -0.008 58.189 58.200 -0.005 0.000 1.058 256 S CB 0.886 64.089 63.200 0.004 0.000 0.882 256 S HN 0.457 nan 8.310 nan 0.000 0.498 257 D N 2.985 123.456 120.400 0.117 0.000 2.362 257 D HA 0.090 4.704 4.640 -0.044 0.000 0.238 257 D C -1.889 174.459 176.300 0.080 0.000 1.212 257 D CA -1.104 52.996 54.000 0.167 0.000 0.902 257 D CB 0.004 41.007 40.800 0.338 0.000 1.180 257 D HN 0.118 nan 8.370 nan 0.000 0.445 258 P HA -0.163 nan 4.420 nan 0.000 0.218 258 P C 0.811 178.102 177.300 -0.015 0.000 1.148 258 P CA 1.334 64.407 63.100 -0.045 0.000 0.822 258 P CB -0.160 31.450 31.700 -0.150 0.000 0.784 259 Y N -0.495 119.852 120.300 0.078 0.000 2.089 259 Y HA -0.159 4.361 4.550 -0.050 0.000 0.282 259 Y C 2.430 178.411 175.900 0.135 0.000 1.139 259 Y CA 1.129 59.294 58.100 0.109 0.000 1.123 259 Y CB -1.376 37.135 38.460 0.084 0.000 0.980 259 Y HN -0.187 nan 8.280 nan 0.000 0.493 260 L N -0.410 120.971 121.223 0.264 0.000 2.079 260 L HA -0.241 4.073 4.340 -0.044 0.000 0.210 260 L C 2.457 179.398 176.870 0.118 0.000 1.081 260 L CA 1.646 56.583 54.840 0.163 0.000 0.752 260 L CB -0.924 41.204 42.059 0.115 0.000 0.896 260 L HN 0.307 nan 8.230 nan 0.000 0.433 261 S N -0.202 115.564 115.700 0.111 0.000 2.383 261 S HA -0.201 4.243 4.470 -0.044 0.000 0.227 261 S C 1.884 176.548 174.600 0.106 0.000 1.026 261 S CA 0.809 59.062 58.200 0.088 0.000 0.981 261 S CB -0.828 62.413 63.200 0.068 0.000 0.818 261 S HN 0.312 nan 8.310 nan 0.000 0.472 262 F N 3.298 123.258 119.950 0.017 0.000 2.075 262 F HA 0.009 4.530 4.527 -0.010 0.000 0.297 262 F C 2.620 178.439 175.800 0.031 0.000 1.113 262 F CA 0.740 58.749 58.000 0.014 0.000 1.218 262 F CB -1.117 37.865 39.000 -0.031 0.000 0.984 262 F HN 0.248 nan 8.300 nan 0.000 0.472 263 A N 0.532 123.368 122.820 0.028 0.000 1.873 263 A HA -0.208 4.086 4.320 -0.044 0.000 0.218 263 A C 2.467 179.991 177.584 -0.101 0.000 1.193 263 A CA 2.561 54.580 52.037 -0.029 0.000 0.629 263 A CB -1.724 17.332 19.000 0.093 0.000 0.826 263 A HN 0.549 nan 8.150 nan 0.000 0.447 264 A N -0.338 122.450 122.820 -0.054 0.000 1.917 264 A HA 0.070 4.364 4.320 -0.044 0.000 0.219 264 A C 2.544 180.065 177.584 -0.105 0.000 1.182 264 A CA 2.542 54.544 52.037 -0.058 0.000 0.633 264 A CB -1.161 17.822 19.000 -0.028 0.000 0.819 264 A HN 1.255 nan 8.150 nan 0.000 0.448 265 A N -0.757 121.971 122.820 -0.153 0.000 1.908 265 A HA -0.185 4.109 4.320 -0.044 0.000 0.218 265 A C 2.168 179.599 177.584 -0.256 0.000 1.181 265 A CA 2.125 54.051 52.037 -0.186 0.000 0.627 265 A CB -0.516 18.350 19.000 -0.223 0.000 0.818 265 A HN 0.464 nan 8.150 nan 0.000 0.445 266 M N -0.063 119.305 119.600 -0.386 0.000 2.213 266 M HA -0.130 4.324 4.480 -0.044 0.000 0.263 266 M C 1.671 177.866 176.300 -0.175 0.000 1.062 266 M CA 1.122 56.230 55.300 -0.320 0.000 1.105 266 M CB -1.775 30.627 32.600 -0.329 0.000 1.385 266 M HN 0.544 nan 8.290 nan 0.000 0.417 267 N N 0.061 118.682 118.700 -0.132 0.000 2.223 267 N HA -0.102 4.611 4.740 -0.044 0.000 0.185 267 N C 1.827 177.293 175.510 -0.073 0.000 1.016 267 N CA 1.062 54.060 53.050 -0.087 0.000 0.863 267 N CB -0.107 38.343 38.487 -0.062 0.000 0.983 267 N HN 0.440 nan 8.380 nan 0.000 0.429 268 G N 1.136 109.897 108.800 -0.065 0.000 2.408 268 G HA2 -0.147 3.787 3.960 -0.044 0.000 0.215 268 G HA3 -0.147 3.787 3.960 -0.044 0.000 0.215 268 G C 1.434 176.363 174.900 0.047 0.000 1.156 268 G CA 0.016 45.111 45.100 -0.007 0.000 0.793 268 G HN 0.120 nan 8.290 nan 0.000 0.535 269 L N 1.403 122.586 121.223 -0.066 0.000 2.187 269 L HA 0.120 4.434 4.340 -0.044 0.000 0.213 269 L C 2.803 179.549 176.870 -0.207 0.000 1.100 269 L CA 1.718 56.385 54.840 -0.289 0.000 0.765 269 L CB -0.259 41.528 42.059 -0.453 0.000 0.904 269 L HN 0.221 nan 8.230 nan 0.000 0.437 270 A N -0.935 121.809 122.820 -0.127 0.000 2.235 270 A HA 0.312 4.606 4.320 -0.044 0.000 0.208 270 A C 1.377 178.911 177.584 -0.084 0.000 1.172 270 A CA 0.443 52.412 52.037 -0.113 0.000 0.786 270 A CB -1.172 17.748 19.000 -0.134 0.000 0.804 270 A HN 0.413 nan 8.150 nan 0.000 0.479 271 G N -0.181 108.599 108.800 -0.033 0.000 2.483 271 G HA2 0.398 4.332 3.960 -0.044 0.000 0.248 271 G HA3 0.398 4.332 3.960 -0.044 0.000 0.248 271 G C -1.427 173.483 174.900 0.016 0.000 1.248 271 G CA -0.901 44.194 45.100 -0.009 0.000 0.838 271 G HN 0.069 nan 8.290 nan 0.000 0.566 272 P HA -0.089 nan 4.420 nan 0.000 0.218 272 P C 1.853 179.180 177.300 0.047 0.000 1.148 272 P CA 0.766 63.883 63.100 0.028 0.000 0.822 272 P CB 0.202 31.912 31.700 0.017 0.000 0.784 273 L N -3.107 118.141 121.223 0.042 0.000 2.395 273 L HA -0.052 4.262 4.340 -0.044 0.000 0.218 273 L C 2.067 179.000 176.870 0.104 0.000 1.130 273 L CA 0.718 55.583 54.840 0.043 0.000 0.826 273 L CB -0.600 41.462 42.059 0.006 0.000 0.941 273 L HN 0.162 nan 8.230 nan 0.000 0.451 274 H N -0.455 118.605 119.070 -0.017 0.000 4.199 274 H HA 0.249 4.771 4.556 -0.057 0.000 0.167 274 H C 1.592 176.933 175.328 0.023 0.000 1.512 274 H CA 0.521 56.555 56.048 -0.024 0.000 1.274 274 H CB -0.277 29.439 29.762 -0.076 0.000 1.058 274 H HN -0.120 nan 8.280 nan 0.000 0.560 275 G N 0.462 109.069 108.800 -0.321 0.000 2.422 275 G HA2 -0.203 3.731 3.960 -0.044 0.000 0.218 275 G HA3 -0.203 3.731 3.960 -0.044 0.000 0.218 275 G C 1.622 176.567 174.900 0.075 0.000 1.146 275 G CA 0.855 45.805 45.100 -0.250 0.000 0.769 275 G HN 0.377 nan 8.290 nan 0.000 0.547 276 L N 1.239 122.481 121.223 0.032 0.000 2.263 276 L HA -0.010 4.304 4.340 -0.044 0.000 0.216 276 L C 3.100 180.052 176.870 0.138 0.000 1.111 276 L CA 1.516 56.404 54.840 0.081 0.000 0.773 276 L CB -0.319 41.748 42.059 0.013 0.000 0.906 276 L HN 0.270 nan 8.230 nan 0.000 0.439 277 A N -0.633 122.272 122.820 0.142 0.000 1.958 277 A HA -0.334 3.960 4.320 -0.044 0.000 0.221 277 A C 2.118 179.821 177.584 0.199 0.000 1.178 277 A CA 2.003 54.131 52.037 0.152 0.000 0.642 277 A CB -0.801 18.284 19.000 0.141 0.000 0.816 277 A HN 0.575 nan 8.150 nan 0.000 0.453 278 N N -0.405 118.447 118.700 0.253 0.000 2.064 278 N HA -0.267 4.447 4.740 -0.044 0.000 0.200 278 N C 1.923 177.646 175.510 0.355 0.000 1.028 278 N CA 2.230 55.465 53.050 0.309 0.000 0.880 278 N CB -0.392 38.322 38.487 0.378 0.000 1.062 278 N HN 0.800 nan 8.380 nan 0.000 0.454 279 Q N -0.085 119.899 119.800 0.307 0.000 2.163 279 Q HA -0.042 4.272 4.340 -0.044 0.000 0.198 279 Q C 1.210 177.339 176.000 0.215 0.000 0.954 279 Q CA 0.717 56.676 55.803 0.260 0.000 0.851 279 Q CB 0.073 28.930 28.738 0.198 0.000 0.928 279 Q HN 0.263 nan 8.270 nan 0.000 0.459 280 E N 0.438 120.755 120.200 0.195 0.000 2.110 280 E HA -0.130 4.194 4.350 -0.044 0.000 0.193 280 E C 2.206 178.952 176.600 0.243 0.000 0.988 280 E CA 1.007 57.518 56.400 0.185 0.000 0.804 280 E CB -0.163 29.616 29.700 0.132 0.000 0.745 280 E HN 0.234 nan 8.360 nan 0.000 0.458 281 V N 1.375 121.435 119.914 0.244 0.000 2.233 281 V HA -0.266 3.828 4.120 -0.044 0.000 0.247 281 V C 2.527 178.829 176.094 0.347 0.000 1.050 281 V CA 1.518 63.998 62.300 0.300 0.000 1.010 281 V CB -0.595 31.379 31.823 0.253 0.000 0.637 281 V HN 0.150 nan 8.190 nan 0.000 0.444 282 L N 1.007 122.411 121.223 0.302 0.000 2.013 282 L HA -0.157 4.157 4.340 -0.044 0.000 0.212 282 L C 2.501 179.496 176.870 0.209 0.000 1.073 282 L CA 2.482 57.480 54.840 0.263 0.000 0.753 282 L CB -1.389 40.852 42.059 0.303 0.000 0.890 282 L HN 0.385 nan 8.230 nan 0.000 0.432 283 G N -2.304 106.619 108.800 0.204 0.000 2.462 283 G HA2 -0.350 3.583 3.960 -0.044 0.000 0.220 283 G HA3 -0.350 3.583 3.960 -0.044 0.000 0.220 283 G C 1.390 176.421 174.900 0.220 0.000 1.121 283 G CA 0.701 45.906 45.100 0.174 0.000 0.758 283 G HN 0.568 nan 8.290 nan 0.000 0.559 284 W N 0.818 122.182 121.300 0.107 0.000 2.443 284 W HA 0.184 4.819 4.660 -0.042 0.000 0.296 284 W C 2.242 178.804 176.519 0.072 0.000 1.202 284 W CA 0.668 58.088 57.345 0.126 0.000 1.312 284 W CB -0.163 29.385 29.460 0.146 0.000 1.120 284 W HN 0.087 nan 8.180 nan 0.000 0.536 285 L N 0.577 121.861 121.223 0.101 0.000 2.083 285 L HA -0.164 4.150 4.340 -0.044 0.000 0.209 285 L C 2.688 179.484 176.870 -0.124 0.000 1.083 285 L CA 1.323 56.106 54.840 -0.094 0.000 0.752 285 L CB -1.327 40.779 42.059 0.080 0.000 0.899 285 L HN 0.085 nan 8.230 nan 0.000 0.433 286 A N -0.612 122.199 122.820 -0.015 0.000 1.877 286 A HA -0.245 4.048 4.320 -0.044 0.000 0.216 286 A C 2.219 179.771 177.584 -0.053 0.000 1.186 286 A CA 1.408 53.436 52.037 -0.015 0.000 0.620 286 A CB -0.434 18.585 19.000 0.031 0.000 0.822 286 A HN 0.310 nan 8.150 nan 0.000 0.443 287 Q N -0.714 119.059 119.800 -0.045 0.000 2.030 287 Q HA -0.161 4.152 4.340 -0.044 0.000 0.204 287 Q C 2.023 177.941 176.000 -0.136 0.000 0.986 287 Q CA 1.412 57.200 55.803 -0.025 0.000 0.843 287 Q CB -0.885 27.891 28.738 0.064 0.000 0.904 287 Q HN 0.546 nan 8.270 nan 0.000 0.420 288 L N 0.794 121.746 121.223 -0.452 0.000 1.941 288 L HA -0.294 4.020 4.340 -0.044 0.000 0.224 288 L C 2.182 178.768 176.870 -0.473 0.000 1.081 288 L CA 2.279 56.558 54.840 -0.935 0.000 0.784 288 L CB -1.288 40.051 42.059 -1.200 0.000 0.894 288 L HN 0.306 nan 8.230 nan 0.000 0.436 289 Q N -0.822 118.785 119.800 -0.321 0.000 2.217 289 Q HA -0.297 4.017 4.340 -0.044 0.000 0.209 289 Q C 2.294 178.227 176.000 -0.110 0.000 0.988 289 Q CA 2.508 58.204 55.803 -0.178 0.000 0.878 289 Q CB -0.130 28.539 28.738 -0.115 0.000 0.909 289 Q HN 0.526 nan 8.270 nan 0.000 0.424 290 K N -0.652 119.693 120.400 -0.090 0.000 2.007 290 K HA 0.013 4.306 4.320 -0.044 0.000 0.206 290 K C 0.513 177.102 176.600 -0.017 0.000 1.047 290 K CA 0.905 57.170 56.287 -0.038 0.000 0.937 290 K CB -0.120 32.369 32.500 -0.017 0.000 0.718 290 K HN 0.244 nan 8.250 nan 0.000 0.438 296 G N 0.687 109.464 108.800 -0.038 0.000 2.437 296 G HA2 0.779 4.713 3.960 -0.044 0.000 0.319 296 G HA3 0.779 4.713 3.960 -0.044 0.000 0.319 296 G C 0.387 175.277 174.900 -0.017 0.000 1.158 296 G CA 0.092 45.173 45.100 -0.030 0.000 0.899 296 G HN 1.837 nan 8.290 nan 0.000 0.502 297 A N 0.626 123.444 122.820 -0.004 0.000 2.445 297 A HA 0.323 4.617 4.320 -0.044 0.000 0.242 297 A C 1.203 178.794 177.584 0.013 0.000 1.075 297 A CA -0.044 51.997 52.037 0.007 0.000 0.777 297 A CB 0.233 19.242 19.000 0.015 0.000 1.013 297 A HN 0.601 nan 8.150 nan 0.000 0.493 298 D N 1.567 121.978 120.400 0.017 0.000 2.149 298 D HA -0.134 4.479 4.640 -0.044 0.000 0.198 298 D C 2.161 178.487 176.300 0.044 0.000 0.990 298 D CA 1.976 55.992 54.000 0.027 0.000 0.839 298 D CB -0.298 40.517 40.800 0.026 0.000 0.948 298 D HN 0.650 nan 8.370 nan 0.000 0.460 299 A N 0.273 123.120 122.820 0.045 0.000 1.902 299 A HA -0.142 4.151 4.320 -0.044 0.000 0.217 299 A C 2.441 180.071 177.584 0.077 0.000 1.181 299 A CA 1.756 53.830 52.037 0.061 0.000 0.623 299 A CB -0.504 18.524 19.000 0.047 0.000 0.818 299 A HN 0.157 nan 8.150 nan 0.000 0.443 300 S N -0.658 115.079 115.700 0.061 0.000 2.383 300 S HA -0.071 4.373 4.470 -0.044 0.000 0.227 300 S C 1.773 176.437 174.600 0.108 0.000 1.026 300 S CA 1.184 59.429 58.200 0.076 0.000 0.981 300 S CB -0.331 62.898 63.200 0.049 0.000 0.818 300 S HN 0.385 nan 8.310 nan 0.000 0.472 301 L N 1.891 123.156 121.223 0.071 0.000 2.131 301 L HA -0.015 4.298 4.340 -0.044 0.000 0.210 301 L C 2.351 179.303 176.870 0.135 0.000 1.092 301 L CA 1.544 56.425 54.840 0.067 0.000 0.759 301 L CB -0.467 41.606 42.059 0.024 0.000 0.903 301 L HN 0.206 nan 8.230 nan 0.000 0.435 302 R N -0.873 119.703 120.500 0.127 0.000 2.073 302 R HA -0.137 4.177 4.340 -0.044 0.000 0.229 302 R C 1.876 178.324 176.300 0.245 0.000 1.120 302 R CA 1.462 57.654 56.100 0.154 0.000 0.967 302 R CB -0.208 30.185 30.300 0.156 0.000 0.862 302 R HN 0.265 nan 8.270 nan 0.000 0.436 303 D N -0.160 120.380 120.400 0.234 0.000 2.116 303 D HA -0.222 4.392 4.640 -0.044 0.000 0.193 303 D C 1.545 177.970 176.300 0.209 0.000 0.998 303 D CA 1.296 55.434 54.000 0.232 0.000 0.836 303 D CB -0.411 40.480 40.800 0.152 0.000 0.951 303 D HN 0.280 nan 8.370 nan 0.000 0.449 304 Y N 1.080 121.437 120.300 0.096 0.000 2.128 304 Y HA -0.195 4.328 4.550 -0.045 0.000 0.284 304 Y C 2.274 178.255 175.900 0.135 0.000 1.154 304 Y CA 1.459 59.597 58.100 0.063 0.000 1.149 304 Y CB -0.208 38.230 38.460 -0.037 0.000 0.976 304 Y HN -0.039 nan 8.280 nan 0.000 0.505 305 I N -1.790 118.961 120.570 0.301 0.000 2.252 305 I HA -0.335 3.809 4.170 -0.044 0.000 0.245 305 I C 1.997 178.073 176.117 -0.067 0.000 1.102 305 I CA 1.443 62.847 61.300 0.173 0.000 1.385 305 I CB -0.613 37.405 38.000 0.031 0.000 1.064 305 I HN 0.334 nan 8.210 nan 0.000 0.414 306 W N 1.472 122.808 121.300 0.060 0.000 2.388 306 W HA -0.188 4.447 4.660 -0.043 0.000 0.294 306 W C 2.631 179.144 176.519 -0.011 0.000 1.212 306 W CA 1.161 58.514 57.345 0.014 0.000 1.271 306 W CB -0.339 29.125 29.460 0.006 0.000 1.126 306 W HN 0.211 nan 8.180 nan 0.000 0.535 307 N N -0.317 118.490 118.700 0.177 0.000 2.166 307 N HA -0.159 4.554 4.740 -0.044 0.000 0.186 307 N C 1.322 176.843 175.510 0.019 0.000 1.019 307 N CA 2.142 55.222 53.050 0.050 0.000 0.856 307 N CB -0.336 38.104 38.487 -0.079 0.000 0.993 307 N HN 0.054 nan 8.380 nan 0.000 0.426 308 T N 2.103 116.667 114.554 0.017 0.000 2.701 308 T HA -0.028 4.296 4.350 -0.044 0.000 0.263 308 T C 2.141 176.861 174.700 0.033 0.000 1.040 308 T CA 1.059 63.190 62.100 0.052 0.000 1.147 308 T CB -0.296 68.660 68.868 0.146 0.000 0.865 308 T HN 0.160 nan 8.240 nan 0.000 0.426 309 L N 1.154 122.385 121.223 0.014 0.000 2.013 309 L HA -0.176 4.138 4.340 -0.044 0.000 0.212 309 L C 2.306 179.238 176.870 0.102 0.000 1.073 309 L CA 1.623 56.476 54.840 0.022 0.000 0.753 309 L CB -0.812 41.209 42.059 -0.063 0.000 0.890 309 L HN 0.352 nan 8.230 nan 0.000 0.432 310 N N -1.076 117.718 118.700 0.158 0.000 2.453 310 N HA -0.112 4.602 4.740 -0.044 0.000 0.183 310 N C 1.545 177.095 175.510 0.068 0.000 1.041 310 N CA 0.674 53.800 53.050 0.128 0.000 0.900 310 N CB 0.053 38.618 38.487 0.129 0.000 0.961 310 N HN 0.149 nan 8.380 nan 0.000 0.443 311 S N -0.525 115.207 115.700 0.054 0.000 2.593 311 S HA 0.147 4.590 4.470 -0.044 0.000 0.217 311 S C 1.154 175.772 174.600 0.029 0.000 0.966 311 S CA 0.324 58.545 58.200 0.034 0.000 0.914 311 S CB 0.338 63.554 63.200 0.028 0.000 0.776 311 S HN 0.569 nan 8.310 nan 0.000 0.523 312 G N 1.845 110.663 108.800 0.030 0.000 2.198 312 G HA2 -0.252 3.682 3.960 -0.044 0.000 0.257 312 G HA3 -0.252 3.682 3.960 -0.044 0.000 0.257 312 G C -0.017 174.891 174.900 0.013 0.000 1.042 312 G CA 0.056 45.168 45.100 0.020 0.000 0.791 312 G HN 0.396 nan 8.290 nan 0.000 0.502 313 R N -1.372 119.134 120.500 0.010 0.000 2.856 313 R HA 0.772 5.085 4.340 -0.044 0.000 0.258 313 R C 0.647 176.928 176.300 -0.032 0.000 1.066 313 R CA -0.106 55.995 56.100 0.001 0.000 1.045 313 R CB 1.717 32.031 30.300 0.024 0.000 1.178 313 R HN 0.660 nan 8.270 nan 0.000 0.499 314 V N -1.021 118.862 119.914 -0.051 0.000 2.716 314 V HA 0.538 4.632 4.120 -0.044 0.000 0.304 314 V C -0.212 175.766 176.094 -0.193 0.000 1.053 314 V CA -0.915 61.328 62.300 -0.096 0.000 0.984 314 V CB 1.770 33.549 31.823 -0.073 0.000 1.021 314 V HN 0.367 nan 8.190 nan 0.000 0.467 315 V N 5.246 125.002 119.914 -0.263 0.000 2.405 315 V HA 0.289 4.383 4.120 -0.044 0.000 0.264 315 V C -1.820 174.082 176.094 -0.320 0.000 1.048 315 V CA -1.021 60.993 62.300 -0.476 0.000 0.966 315 V CB 0.409 31.945 31.823 -0.478 0.000 1.015 315 V HN 0.903 nan 8.190 nan 0.000 0.477 316 P HA 0.281 nan 4.420 nan 0.000 0.275 316 P C 0.932 178.230 177.300 -0.003 0.000 1.228 316 P CA 0.670 63.693 63.100 -0.129 0.000 0.786 316 P CB 1.041 32.696 31.700 -0.076 0.000 0.927 317 G N 0.420 109.247 108.800 0.045 0.000 2.179 317 G HA2 -0.248 3.686 3.960 -0.044 0.000 0.260 317 G HA3 -0.248 3.686 3.960 -0.044 0.000 0.260 317 G C -0.465 174.327 174.900 -0.179 0.000 0.977 317 G CA -0.070 45.041 45.100 0.018 0.000 0.641 317 G HN 0.499 nan 8.290 nan 0.000 0.533 318 Y N 0.156 120.432 120.300 -0.040 0.000 2.409 318 Y HA 0.561 5.085 4.550 -0.044 0.000 0.343 318 Y C 0.795 176.677 175.900 -0.030 0.000 0.973 318 Y CA 0.263 58.334 58.100 -0.049 0.000 1.064 318 Y CB 2.299 40.688 38.460 -0.119 0.000 1.207 318 Y HN 1.216 nan 8.280 nan 0.000 0.452 319 G N 2.290 111.154 108.800 0.107 0.000 2.629 319 G HA2 0.089 4.022 3.960 -0.044 0.000 0.686 319 G HA3 0.089 4.022 3.960 -0.044 0.000 0.686 319 G C -1.917 173.073 174.900 0.150 0.000 1.232 319 G CA -0.873 44.286 45.100 0.099 0.000 0.803 319 G HN 0.920 nan 8.290 nan 0.000 0.638 320 H N 0.001 119.099 119.070 0.047 0.000 3.112 320 H HA 0.578 5.109 4.556 -0.043 0.000 0.347 320 H C 0.907 176.260 175.328 0.041 0.000 1.188 320 H CA 0.359 56.440 56.048 0.055 0.000 1.240 320 H CB 1.723 31.530 29.762 0.074 0.000 1.920 320 H HN 1.215 nan 8.280 nan 0.000 0.535 321 A N 3.107 125.706 122.820 -0.369 0.000 2.014 321 A HA 0.010 4.304 4.320 -0.044 0.000 0.218 321 A C 1.274 178.910 177.584 0.087 0.000 1.163 321 A CA 2.008 53.984 52.037 -0.103 0.000 0.652 321 A CB 0.015 18.922 19.000 -0.154 0.000 0.808 321 A HN 0.303 nan 8.150 nan 0.000 0.449 322 V N -1.273 118.864 119.914 0.371 0.000 2.996 322 V HA 0.210 4.304 4.120 -0.044 0.000 0.235 322 V C 0.935 177.155 176.094 0.209 0.000 1.205 322 V CA -0.161 62.298 62.300 0.264 0.000 1.225 322 V CB -0.567 31.356 31.823 0.167 0.000 0.995 322 V HN 0.355 nan 8.190 nan 0.000 0.484 323 L N 1.041 122.380 121.223 0.193 0.000 2.483 323 L HA 0.196 4.510 4.340 -0.044 0.000 0.275 323 L C 1.377 178.314 176.870 0.111 0.000 1.220 323 L CA 0.445 55.273 54.840 -0.020 0.000 0.833 323 L CB 0.287 42.222 42.059 -0.205 0.000 1.102 323 L HN 0.161 nan 8.230 nan 0.000 0.490 324 R N 1.017 121.569 120.500 0.086 0.000 2.531 324 R HA 0.297 4.611 4.340 -0.044 0.000 0.316 324 R C -0.620 175.804 176.300 0.207 0.000 0.955 324 R CA -0.067 56.126 56.100 0.155 0.000 1.120 324 R CB 0.537 30.898 30.300 0.101 0.000 1.361 324 R HN 0.475 nan 8.270 nan 0.000 0.534 325 K N 0.335 120.780 120.400 0.075 0.000 2.466 325 K HA 0.364 4.657 4.320 -0.044 0.000 0.260 325 K C -0.428 176.086 176.600 -0.142 0.000 1.011 325 K CA -0.728 55.452 56.287 -0.179 0.000 0.871 325 K CB 1.218 33.585 32.500 -0.221 0.000 1.404 325 K HN -0.277 nan 8.250 nan 0.000 0.450 326 T N 2.074 116.424 114.554 -0.340 0.000 2.866 326 T HA -0.078 4.246 4.350 -0.044 0.000 0.293 326 T C 0.113 174.743 174.700 -0.117 0.000 1.005 326 T CA 0.404 62.409 62.100 -0.158 0.000 1.162 326 T CB -0.078 68.663 68.868 -0.211 0.000 0.968 326 T HN 0.301 nan 8.240 nan 0.000 0.530 327 D N 4.496 124.843 120.400 -0.088 0.000 2.487 327 D HA 0.007 4.621 4.640 -0.044 0.000 0.243 327 D C -1.070 175.217 176.300 -0.021 0.000 1.154 327 D CA -1.901 52.060 54.000 -0.064 0.000 0.876 327 D CB 1.143 41.910 40.800 -0.055 0.000 1.161 327 D HN 0.202 nan 8.370 nan 0.000 0.478 328 P HA -0.073 nan 4.420 nan 0.000 0.223 328 P C 1.198 178.472 177.300 -0.042 0.000 1.151 328 P CA 0.773 63.854 63.100 -0.032 0.000 0.787 328 P CB 0.385 32.059 31.700 -0.042 0.000 0.788 329 R N -1.344 119.112 120.500 -0.074 0.000 2.096 329 R HA -0.166 4.148 4.340 -0.044 0.000 0.235 329 R C 2.509 178.720 176.300 -0.148 0.000 1.127 329 R CA 1.277 57.287 56.100 -0.149 0.000 0.968 329 R CB -0.998 29.145 30.300 -0.262 0.000 0.861 329 R HN 0.188 nan 8.270 nan 0.000 0.440 330 Y N 1.355 121.543 120.300 -0.186 0.000 2.145 330 Y HA -0.236 4.287 4.550 -0.045 0.000 0.286 330 Y C 2.237 178.027 175.900 -0.183 0.000 1.145 330 Y CA 1.992 59.998 58.100 -0.157 0.000 1.148 330 Y CB -0.452 37.916 38.460 -0.154 0.000 0.981 330 Y HN -0.062 nan 8.280 nan 0.000 0.507 331 T N -0.524 114.068 114.554 0.063 0.000 2.720 331 T HA -0.305 4.018 4.350 -0.044 0.000 0.268 331 T C 2.109 176.743 174.700 -0.110 0.000 1.037 331 T CA 1.512 63.620 62.100 0.014 0.000 1.144 331 T CB -1.203 67.692 68.868 0.045 0.000 0.864 331 T HN 0.646 nan 8.240 nan 0.000 0.444 332 C N 1.280 120.509 119.300 -0.118 0.000 2.413 332 C HA -0.117 4.317 4.460 -0.044 0.000 0.276 332 C C 2.789 177.666 174.990 -0.188 0.000 1.248 332 C CA 1.090 60.039 59.018 -0.114 0.000 1.742 332 C CB -1.237 26.445 27.740 -0.098 0.000 2.017 332 C HN 0.559 nan 8.230 nan 0.000 0.481 333 Q N -0.318 119.269 119.800 -0.355 0.000 2.079 333 Q HA -0.206 4.108 4.340 -0.044 0.000 0.200 333 Q C 2.462 178.029 176.000 -0.721 0.000 0.974 333 Q CA 1.854 57.339 55.803 -0.530 0.000 0.840 333 Q CB -0.296 28.053 28.738 -0.649 0.000 0.898 333 Q HN 0.719 nan 8.270 nan 0.000 0.430 334 R N 0.989 120.951 120.500 -0.897 0.000 2.091 334 R HA -0.199 4.114 4.340 -0.044 0.000 0.238 334 R C 2.037 178.191 176.300 -0.243 0.000 1.136 334 R CA 1.758 57.509 56.100 -0.581 0.000 0.959 334 R CB -0.122 30.031 30.300 -0.245 0.000 0.856 334 R HN 0.251 nan 8.270 nan 0.000 0.437 335 E N -0.543 119.560 120.200 -0.162 0.000 2.150 335 E HA -0.210 4.114 4.350 -0.044 0.000 0.193 335 E C 1.637 178.166 176.600 -0.119 0.000 0.985 335 E CA 0.959 57.302 56.400 -0.095 0.000 0.814 335 E CB -0.163 29.504 29.700 -0.054 0.000 0.752 335 E HN 0.426 nan 8.360 nan 0.000 0.466 336 F N 1.332 121.153 119.950 -0.215 0.000 2.102 336 F HA -0.115 4.387 4.527 -0.041 0.000 0.298 336 F C 2.151 177.850 175.800 -0.169 0.000 1.105 336 F CA 1.743 59.672 58.000 -0.118 0.000 1.239 336 F CB -0.550 38.409 39.000 -0.068 0.000 0.991 336 F HN 0.074 nan 8.300 nan 0.000 0.474 337 A N 0.745 123.512 122.820 -0.089 0.000 1.877 337 A HA -0.139 4.155 4.320 -0.044 0.000 0.216 337 A C 2.274 179.533 177.584 -0.541 0.000 1.186 337 A CA 1.770 53.532 52.037 -0.459 0.000 0.620 337 A CB -1.298 17.073 19.000 -1.047 0.000 0.822 337 A HN 0.493 nan 8.150 nan 0.000 0.443 338 L N -0.797 120.189 121.223 -0.394 0.000 2.187 338 L HA -0.208 4.106 4.340 -0.044 0.000 0.213 338 L C 2.315 179.046 176.870 -0.233 0.000 1.100 338 L CA 1.203 55.948 54.840 -0.158 0.000 0.765 338 L CB -0.450 41.602 42.059 -0.011 0.000 0.904 338 L HN 0.293 nan 8.230 nan 0.000 0.437 339 K N -1.060 119.083 120.400 -0.429 0.000 2.099 339 K HA 0.013 4.307 4.320 -0.044 0.000 0.203 339 K C 1.940 178.145 176.600 -0.659 0.000 1.047 339 K CA 1.171 57.086 56.287 -0.619 0.000 0.963 339 K CB -0.337 31.563 32.500 -0.999 0.000 0.759 339 K HN 0.418 nan 8.250 nan 0.000 0.451 340 H N 0.026 118.864 119.070 -0.386 0.000 2.506 340 H HA 0.195 4.725 4.556 -0.044 0.000 0.289 340 H C 0.972 176.107 175.328 -0.321 0.000 1.009 340 H CA 0.560 56.409 56.048 -0.333 0.000 1.303 340 H CB 0.446 29.951 29.762 -0.429 0.000 1.453 340 H HN 0.051 nan 8.280 nan 0.000 0.526 341 L N -1.164 119.849 121.223 -0.350 0.000 2.804 341 L HA 0.416 4.730 4.340 -0.044 0.000 0.294 341 L C -2.384 174.357 176.870 -0.214 0.000 1.355 341 L CA -1.378 53.144 54.840 -0.531 0.000 0.749 341 L CB 1.396 42.548 42.059 -1.512 0.000 1.103 341 L HN -0.242 nan 8.230 nan 0.000 0.542 342 P HA -0.041 nan 4.420 nan 0.000 0.220 342 P C 1.353 178.846 177.300 0.322 0.000 1.148 342 P CA 1.550 64.783 63.100 0.221 0.000 0.803 342 P CB 0.252 32.025 31.700 0.122 0.000 0.782 343 G N -0.751 108.155 108.800 0.176 0.000 3.042 343 G HA2 -0.061 3.873 3.960 -0.044 0.000 0.212 343 G HA3 -0.061 3.873 3.960 -0.044 0.000 0.212 343 G C 0.306 175.305 174.900 0.165 0.000 1.166 343 G CA -0.143 45.045 45.100 0.146 0.000 0.767 343 G HN 0.238 nan 8.290 nan 0.000 0.546 344 D N 1.155 121.687 120.400 0.219 0.000 2.450 344 D HA 0.052 4.666 4.640 -0.044 0.000 0.247 344 D C -1.178 175.237 176.300 0.191 0.000 1.162 344 D CA -1.394 52.744 54.000 0.231 0.000 0.879 344 D CB 2.124 43.083 40.800 0.266 0.000 1.163 344 D HN 0.012 nan 8.370 nan 0.000 0.472 345 P HA -0.151 nan 4.420 nan 0.000 0.216 345 P C 1.553 178.894 177.300 0.067 0.000 1.150 345 P CA 1.027 64.171 63.100 0.072 0.000 0.837 345 P CB 0.108 31.841 31.700 0.056 0.000 0.786 346 M N -1.855 117.814 119.600 0.114 0.000 2.132 346 M HA -0.075 4.379 4.480 -0.044 0.000 0.263 346 M C 2.060 178.450 176.300 0.150 0.000 1.065 346 M CA 1.634 57.003 55.300 0.115 0.000 1.122 346 M CB -0.720 31.964 32.600 0.139 0.000 1.365 346 M HN -0.200 nan 8.290 nan 0.000 0.411 347 F N 0.710 120.686 119.950 0.042 0.000 2.095 347 F HA -0.318 4.183 4.527 -0.044 0.000 0.298 347 F C 1.986 177.813 175.800 0.044 0.000 1.104 347 F CA 1.624 59.646 58.000 0.036 0.000 1.232 347 F CB -0.148 38.873 39.000 0.035 0.000 0.987 347 F HN 0.012 nan 8.300 nan 0.000 0.475 348 K N 0.152 120.406 120.400 -0.243 0.000 2.063 348 K HA -0.225 4.069 4.320 -0.044 0.000 0.208 348 K C 1.885 178.373 176.600 -0.186 0.000 1.048 348 K CA 1.608 57.697 56.287 -0.331 0.000 0.928 348 K CB -0.605 31.802 32.500 -0.154 0.000 0.713 348 K HN 0.300 nan 8.250 nan 0.000 0.442 349 L N 1.215 122.392 121.223 -0.075 0.000 2.017 349 L HA -0.157 4.157 4.340 -0.044 0.000 0.208 349 L C 2.101 178.980 176.870 0.015 0.000 1.073 349 L CA 1.507 56.329 54.840 -0.029 0.000 0.745 349 L CB -0.546 41.504 42.059 -0.016 0.000 0.894 349 L HN -0.116 nan 8.230 nan 0.000 0.432 350 V N 0.255 120.188 119.914 0.031 0.000 2.392 350 V HA -0.325 3.769 4.120 -0.044 0.000 0.249 350 V C 2.822 178.987 176.094 0.120 0.000 1.059 350 V CA 1.682 64.031 62.300 0.082 0.000 1.051 350 V CB -1.356 30.463 31.823 -0.007 0.000 0.658 350 V HN 0.644 nan 8.190 nan 0.000 0.455 351 A N -1.300 121.495 122.820 -0.041 0.000 1.902 351 A HA -0.293 4.001 4.320 -0.044 0.000 0.217 351 A C 2.239 179.899 177.584 0.127 0.000 1.181 351 A CA 1.987 54.039 52.037 0.025 0.000 0.623 351 A CB -0.538 18.294 19.000 -0.280 0.000 0.818 351 A HN 0.567 nan 8.150 nan 0.000 0.443 352 Q N -1.086 118.739 119.800 0.042 0.000 2.096 352 Q HA -0.172 4.142 4.340 -0.044 0.000 0.204 352 Q C 1.915 177.986 176.000 0.118 0.000 0.982 352 Q CA 1.308 57.145 55.803 0.057 0.000 0.850 352 Q CB -0.178 28.566 28.738 0.011 0.000 0.901 352 Q HN 0.487 nan 8.270 nan 0.000 0.422 353 L N -0.164 121.159 121.223 0.166 0.000 2.083 353 L HA -0.203 4.111 4.340 -0.044 0.000 0.209 353 L C 2.039 179.072 176.870 0.272 0.000 1.083 353 L CA 1.653 56.613 54.840 0.199 0.000 0.752 353 L CB -1.409 40.817 42.059 0.280 0.000 0.899 353 L HN 0.377 nan 8.230 nan 0.000 0.433 354 Y N 0.646 121.085 120.300 0.231 0.000 2.256 354 Y HA -0.330 4.194 4.550 -0.043 0.000 0.288 354 Y C 2.344 178.353 175.900 0.182 0.000 1.155 354 Y CA 1.265 59.531 58.100 0.277 0.000 1.203 354 Y CB 0.223 38.868 38.460 0.307 0.000 0.980 354 Y HN 0.225 nan 8.280 nan 0.000 0.530 355 K N -0.265 120.232 120.400 0.160 0.000 2.155 355 K HA -0.100 4.193 4.320 -0.044 0.000 0.203 355 K C 1.592 178.198 176.600 0.011 0.000 1.052 355 K CA 1.493 57.791 56.287 0.017 0.000 0.948 355 K CB 0.071 32.580 32.500 0.015 0.000 0.728 355 K HN 0.389 nan 8.250 nan 0.000 0.448 356 I N -0.238 120.348 120.570 0.028 0.000 2.681 356 I HA -0.155 3.989 4.170 -0.044 0.000 0.247 356 I C 2.113 178.166 176.117 -0.108 0.000 1.091 356 I CA 0.236 61.524 61.300 -0.020 0.000 1.442 356 I CB -0.159 37.846 38.000 0.008 0.000 1.219 356 I HN -0.211 nan 8.210 nan 0.000 0.451 357 V N 2.113 121.919 119.914 -0.181 0.000 2.222 357 V HA -0.248 3.845 4.120 -0.044 0.000 0.252 357 V C -0.350 175.485 176.094 -0.431 0.000 1.060 357 V CA 2.524 64.559 62.300 -0.441 0.000 1.027 357 V CB -2.288 28.950 31.823 -0.976 0.000 0.644 357 V HN 0.285 nan 8.190 nan 0.000 0.448 358 P HA -0.176 nan 4.420 nan 0.000 0.216 358 P C 1.228 178.312 177.300 -0.359 0.000 1.157 358 P CA 2.062 64.916 63.100 -0.409 0.000 0.880 358 P CB -0.298 31.112 31.700 -0.484 0.000 0.791 359 N N -0.824 117.736 118.700 -0.234 0.000 2.043 359 N HA -0.127 4.587 4.740 -0.044 0.000 0.193 359 N C 1.653 177.083 175.510 -0.133 0.000 1.037 359 N CA 1.196 54.160 53.050 -0.144 0.000 0.851 359 N CB -0.964 37.482 38.487 -0.068 0.000 1.027 359 N HN -0.085 nan 8.380 nan 0.000 0.422 360 V N 1.314 121.116 119.914 -0.186 0.000 2.407 360 V HA -0.174 3.920 4.120 -0.044 0.000 0.248 360 V C 2.116 178.020 176.094 -0.317 0.000 1.055 360 V CA 1.362 63.508 62.300 -0.257 0.000 1.049 360 V CB -0.589 30.963 31.823 -0.451 0.000 0.662 360 V HN 0.321 nan 8.190 nan 0.000 0.455 361 L N -0.967 120.058 121.223 -0.331 0.000 2.131 361 L HA -0.181 4.132 4.340 -0.044 0.000 0.210 361 L C 2.363 179.122 176.870 -0.185 0.000 1.092 361 L CA 1.358 56.027 54.840 -0.284 0.000 0.759 361 L CB -0.461 41.420 42.059 -0.296 0.000 0.903 361 L HN 0.308 nan 8.230 nan 0.000 0.435 362 L N -0.475 120.643 121.223 -0.175 0.000 2.093 362 L HA -0.195 4.118 4.340 -0.044 0.000 0.208 362 L C 2.625 179.482 176.870 -0.022 0.000 1.085 362 L CA 1.122 55.898 54.840 -0.106 0.000 0.755 362 L CB -0.364 41.629 42.059 -0.109 0.000 0.904 362 L HN 0.281 nan 8.230 nan 0.000 0.435 363 E N -0.006 120.206 120.200 0.019 0.000 2.038 363 E HA -0.336 3.988 4.350 -0.044 0.000 0.195 363 E C 2.179 178.894 176.600 0.193 0.000 1.000 363 E CA 1.654 58.138 56.400 0.140 0.000 0.803 363 E CB -0.095 29.782 29.700 0.295 0.000 0.750 363 E HN 0.451 nan 8.360 nan 0.000 0.448 364 Q N -0.188 119.732 119.800 0.199 0.000 2.234 364 Q HA -0.138 4.175 4.340 -0.044 0.000 0.206 364 Q C 0.977 177.038 176.000 0.102 0.000 0.980 364 Q CA 1.268 57.211 55.803 0.233 0.000 0.869 364 Q CB -0.277 28.516 28.738 0.092 0.000 0.912 364 Q HN 0.513 nan 8.270 nan 0.000 0.436 365 G N -0.788 108.034 108.800 0.038 0.000 2.273 365 G HA2 -0.284 3.650 3.960 -0.044 0.000 0.280 365 G HA3 -0.284 3.650 3.960 -0.044 0.000 0.280 365 G C 0.357 175.261 174.900 0.007 0.000 1.047 365 G CA 0.664 45.773 45.100 0.016 0.000 0.869 365 G HN 0.608 nan 8.290 nan 0.000 0.502 366 A N -0.872 121.943 122.820 -0.008 0.000 1.988 366 A HA 0.831 5.125 4.320 -0.044 0.000 0.198 366 A C 1.651 179.222 177.584 -0.021 0.000 1.507 366 A CA 1.330 53.362 52.037 -0.010 0.000 0.901 366 A CB -0.233 18.766 19.000 -0.002 0.000 1.007 366 A HN 2.118 nan 8.150 nan 0.000 0.502 367 A N 0.362 123.157 122.820 -0.041 0.000 2.520 367 A HA 0.495 4.788 4.320 -0.044 0.000 0.245 367 A C 1.318 178.885 177.584 -0.029 0.000 1.072 367 A CA 0.454 52.468 52.037 -0.039 0.000 0.761 367 A CB 0.130 19.093 19.000 -0.062 0.000 1.004 367 A HN 1.265 nan 8.150 nan 0.000 0.499 368 A N 2.581 125.398 122.820 -0.004 0.000 1.968 368 A HA 0.021 4.315 4.320 -0.044 0.000 0.217 368 A C 1.081 178.685 177.584 0.032 0.000 1.169 368 A CA 1.457 53.503 52.037 0.015 0.000 0.638 368 A CB -0.267 18.748 19.000 0.025 0.000 0.812 368 A HN 0.857 nan 8.150 nan 0.000 0.446 369 N N -0.377 118.345 118.700 0.036 0.000 2.569 369 N HA 0.319 5.033 4.740 -0.044 0.000 0.254 369 N C -2.349 173.138 175.510 -0.038 0.000 1.004 369 N CA -2.122 50.972 53.050 0.073 0.000 0.904 369 N CB 1.724 40.311 38.487 0.168 0.000 1.165 369 N HN -0.075 nan 8.380 nan 0.000 0.513 370 P HA 0.065 nan 4.420 nan 0.000 0.241 370 P C -0.424 176.637 177.300 -0.397 0.000 1.191 370 P CA 0.300 63.135 63.100 -0.441 0.000 0.771 370 P CB 0.004 31.290 31.700 -0.689 0.000 0.929 371 W N 2.398 123.785 121.300 0.145 0.000 2.215 371 W HA 0.327 4.960 4.660 -0.045 0.000 0.342 371 W C -1.840 174.611 176.519 -0.113 0.000 1.237 371 W CA -2.468 54.937 57.345 0.101 0.000 1.283 371 W CB -0.813 28.660 29.460 0.021 0.000 1.131 371 W HN -0.163 nan 8.180 nan 0.000 0.606 372 P HA 0.065 nan 4.420 nan 0.000 0.274 372 P C -0.828 176.222 177.300 -0.416 0.000 1.231 372 P CA -0.265 62.260 63.100 -0.958 0.000 0.790 372 P CB 0.822 31.621 31.700 -1.501 0.000 0.951 373 N N -0.234 118.310 118.700 -0.259 0.000 2.619 373 N HA 0.177 4.891 4.740 -0.044 0.000 0.294 373 N C 0.912 176.441 175.510 0.030 0.000 1.279 373 N CA -1.021 52.005 53.050 -0.041 0.000 0.867 373 N CB -0.121 38.419 38.487 0.088 0.000 1.329 373 N HN 0.034 nan 8.380 nan 0.000 0.557 374 V N -0.017 119.885 119.914 -0.019 0.000 2.363 374 V HA -0.305 3.789 4.120 -0.044 0.000 0.254 374 V C 0.916 176.994 176.094 -0.026 0.000 1.074 374 V CA 2.403 64.641 62.300 -0.104 0.000 1.069 374 V CB -0.792 30.823 31.823 -0.348 0.000 0.659 374 V HN 0.670 nan 8.190 nan 0.000 0.455 375 D N 0.129 120.553 120.400 0.040 0.000 2.219 375 D HA -0.066 4.547 4.640 -0.044 0.000 0.205 375 D C 2.134 178.504 176.300 0.117 0.000 0.970 375 D CA 1.396 55.457 54.000 0.102 0.000 0.851 375 D CB -0.310 40.584 40.800 0.156 0.000 0.943 375 D HN 0.600 nan 8.370 nan 0.000 0.488 376 A N -0.247 122.640 122.820 0.111 0.000 2.125 376 A HA -0.186 4.107 4.320 -0.044 0.000 0.219 376 A C 1.857 179.514 177.584 0.121 0.000 1.156 376 A CA 1.297 53.419 52.037 0.141 0.000 0.671 376 A CB -0.315 18.727 19.000 0.070 0.000 0.794 376 A HN 0.256 nan 8.150 nan 0.000 0.459 377 H N -1.304 117.772 119.070 0.010 0.000 3.058 377 H HA 0.087 4.616 4.556 -0.045 0.000 0.258 377 H C 2.283 177.558 175.328 -0.088 0.000 1.015 377 H CA 1.062 57.033 56.048 -0.128 0.000 1.210 377 H CB 0.408 29.885 29.762 -0.474 0.000 1.481 377 H HN 0.610 nan 8.280 nan 0.000 0.492 378 S N -0.593 115.161 115.700 0.090 0.000 2.355 378 S HA -0.071 4.373 4.470 -0.044 0.000 0.222 378 S C 2.356 176.949 174.600 -0.012 0.000 1.031 378 S CA 1.124 59.357 58.200 0.055 0.000 0.993 378 S CB -0.839 62.391 63.200 0.049 0.000 0.859 378 S HN 0.350 nan 8.310 nan 0.000 0.453 379 G N 1.586 110.364 108.800 -0.037 0.000 2.440 379 G HA2 -0.137 3.797 3.960 -0.044 0.000 0.218 379 G HA3 -0.137 3.797 3.960 -0.044 0.000 0.218 379 G C 1.460 176.363 174.900 0.004 0.000 1.154 379 G CA 1.021 46.029 45.100 -0.153 0.000 0.767 379 G HN 0.466 nan 8.290 nan 0.000 0.552 380 V N 1.378 121.345 119.914 0.089 0.000 2.324 380 V HA -0.222 3.872 4.120 -0.044 0.000 0.250 380 V C 2.944 179.120 176.094 0.137 0.000 1.060 380 V CA 1.836 64.214 62.300 0.130 0.000 1.042 380 V CB -0.499 31.395 31.823 0.118 0.000 0.650 380 V HN 0.401 nan 8.190 nan 0.000 0.450 381 L N -0.899 120.389 121.223 0.108 0.000 2.046 381 L HA -0.183 4.131 4.340 -0.044 0.000 0.208 381 L C 2.440 179.445 176.870 0.226 0.000 1.077 381 L CA 1.555 56.470 54.840 0.125 0.000 0.747 381 L CB -0.809 41.252 42.059 0.003 0.000 0.896 381 L HN 0.295 nan 8.230 nan 0.000 0.432 382 L N -0.303 120.965 121.223 0.074 0.000 2.017 382 L HA -0.210 4.103 4.340 -0.044 0.000 0.208 382 L C 2.904 179.896 176.870 0.203 0.000 1.073 382 L CA 1.211 56.100 54.840 0.082 0.000 0.745 382 L CB -0.832 41.059 42.059 -0.280 0.000 0.894 382 L HN 0.390 nan 8.230 nan 0.000 0.432 383 Q N 0.516 120.431 119.800 0.192 0.000 2.062 383 Q HA -0.327 3.987 4.340 -0.044 0.000 0.209 383 Q C 2.275 178.364 176.000 0.149 0.000 0.996 383 Q CA 2.374 58.300 55.803 0.205 0.000 0.859 383 Q CB -0.926 27.941 28.738 0.215 0.000 0.920 383 Q HN 0.540 nan 8.270 nan 0.000 0.415 384 Y N 0.630 120.935 120.300 0.008 0.000 2.102 384 Y HA -0.295 4.229 4.550 -0.044 0.000 0.280 384 Y C 1.775 177.529 175.900 -0.242 0.000 1.178 384 Y CA 2.345 60.360 58.100 -0.141 0.000 1.146 384 Y CB -0.775 37.532 38.460 -0.256 0.000 0.968 384 Y HN 0.209 nan 8.280 nan 0.000 0.504 385 Y N -0.044 120.371 120.300 0.192 0.000 2.632 385 Y HA 0.154 4.678 4.550 -0.044 0.000 0.301 385 Y C 2.024 177.884 175.900 -0.066 0.000 1.172 385 Y CA 0.812 58.934 58.100 0.037 0.000 1.328 385 Y CB -0.275 38.312 38.460 0.211 0.000 1.016 385 Y HN 0.352 nan 8.280 nan 0.000 0.529 386 G N -0.360 108.474 108.800 0.057 0.000 2.213 386 G HA2 -0.308 3.626 3.960 -0.044 0.000 0.226 386 G HA3 -0.308 3.626 3.960 -0.044 0.000 0.226 386 G C 0.528 175.530 174.900 0.171 0.000 0.992 386 G CA -0.022 45.133 45.100 0.092 0.000 0.632 386 G HN 0.291 nan 8.290 nan 0.000 0.511 387 M N 3.486 123.163 119.600 0.128 0.000 3.237 387 M HA 0.373 4.827 4.480 -0.044 0.000 0.266 387 M C 1.622 178.075 176.300 0.256 0.000 1.456 387 M CA 0.973 56.379 55.300 0.176 0.000 1.593 387 M CB -0.102 32.509 32.600 0.019 0.000 1.129 387 M HN 0.340 nan 8.290 nan 0.000 0.547 388 T N -0.861 113.787 114.554 0.157 0.000 3.163 388 T HA 0.145 4.468 4.350 -0.044 0.000 0.252 388 T C 0.249 174.928 174.700 -0.035 0.000 1.056 388 T CA -0.451 61.723 62.100 0.124 0.000 0.947 388 T CB -0.091 68.815 68.868 0.064 0.000 1.016 388 T HN 0.637 nan 8.240 nan 0.000 0.554 389 E N 2.818 122.933 120.200 -0.143 0.000 1.924 389 E HA 0.190 4.513 4.350 -0.044 0.000 0.261 389 E C 1.303 177.604 176.600 -0.499 0.000 1.088 389 E CA -0.497 55.657 56.400 -0.409 0.000 0.909 389 E CB 0.435 29.525 29.700 -1.018 0.000 1.112 389 E HN 0.708 nan 8.360 nan 0.000 0.425 390 M N 1.086 120.294 119.600 -0.653 0.000 2.149 390 M HA -0.177 4.277 4.480 -0.044 0.000 0.261 390 M C 1.040 176.999 176.300 -0.569 0.000 1.064 390 M CA 1.617 56.272 55.300 -1.074 0.000 1.102 390 M CB -0.709 31.638 32.600 -0.422 0.000 1.369 390 M HN 0.153 nan 8.290 nan 0.000 0.408 391 N N -0.659 117.906 118.700 -0.225 0.000 2.585 391 N HA -0.144 4.570 4.740 -0.044 0.000 0.188 391 N C 1.270 176.774 175.510 -0.010 0.000 1.102 391 N CA 0.826 53.845 53.050 -0.051 0.000 0.920 391 N CB -0.106 38.339 38.487 -0.069 0.000 0.963 391 N HN 0.432 nan 8.380 nan 0.000 0.447 392 Y N 0.145 120.379 120.300 -0.111 0.000 2.436 392 Y HA -0.036 4.491 4.550 -0.039 0.000 0.288 392 Y C 1.532 177.598 175.900 0.277 0.000 1.112 392 Y CA 0.534 58.712 58.100 0.130 0.000 1.220 392 Y CB -0.113 38.523 38.460 0.293 0.000 1.073 392 Y HN -0.013 nan 8.280 nan 0.000 0.552 393 Y N 0.453 120.817 120.300 0.106 0.000 2.132 393 Y HA -0.324 4.198 4.550 -0.046 0.000 0.280 393 Y C 2.558 178.479 175.900 0.036 0.000 1.193 393 Y CA 1.704 59.838 58.100 0.056 0.000 1.157 393 Y CB -1.764 36.776 38.460 0.133 0.000 0.966 393 Y HN 0.102 nan 8.280 nan 0.000 0.511 394 T N -0.612 114.090 114.554 0.248 0.000 2.962 394 T HA -0.080 4.244 4.350 -0.044 0.000 0.270 394 T C 2.262 177.023 174.700 0.102 0.000 1.088 394 T CA 1.002 63.229 62.100 0.211 0.000 1.127 394 T CB -0.578 68.394 68.868 0.174 0.000 0.883 394 T HN 0.138 nan 8.240 nan 0.000 0.493 395 V N 1.665 121.538 119.914 -0.069 0.000 2.261 395 V HA -0.127 3.966 4.120 -0.044 0.000 0.246 395 V C 2.498 178.567 176.094 -0.042 0.000 1.047 395 V CA 1.463 63.666 62.300 -0.161 0.000 1.015 395 V CB -0.664 30.800 31.823 -0.597 0.000 0.642 395 V HN 0.456 nan 8.190 nan 0.000 0.446 396 L N -1.243 119.919 121.223 -0.102 0.000 2.013 396 L HA -0.234 4.080 4.340 -0.044 0.000 0.212 396 L C 2.459 179.455 176.870 0.210 0.000 1.073 396 L CA 1.832 56.659 54.840 -0.021 0.000 0.753 396 L CB -0.735 41.114 42.059 -0.350 0.000 0.890 396 L HN 0.321 nan 8.230 nan 0.000 0.432 397 F N 1.265 121.272 119.950 0.096 0.000 2.095 397 F HA -0.142 4.371 4.527 -0.024 0.000 0.298 397 F C 2.318 178.198 175.800 0.134 0.000 1.104 397 F CA 1.257 59.322 58.000 0.108 0.000 1.232 397 F CB -1.150 37.889 39.000 0.066 0.000 0.987 397 F HN 0.014 nan 8.300 nan 0.000 0.475 398 G N 0.081 109.047 108.800 0.277 0.000 2.513 398 G HA2 -0.276 3.658 3.960 -0.044 0.000 0.219 398 G HA3 -0.276 3.658 3.960 -0.044 0.000 0.219 398 G C 1.875 176.997 174.900 0.370 0.000 1.160 398 G CA 1.651 46.875 45.100 0.206 0.000 0.767 398 G HN 0.344 nan 8.290 nan 0.000 0.571 399 V N 0.578 120.660 119.914 0.280 0.000 2.343 399 V HA -0.174 3.920 4.120 -0.044 0.000 0.247 399 V C 2.993 179.269 176.094 0.304 0.000 1.051 399 V CA 2.224 64.651 62.300 0.212 0.000 1.036 399 V CB -0.499 31.331 31.823 0.011 0.000 0.654 399 V HN 0.499 nan 8.190 nan 0.000 0.451 400 S N -0.050 115.872 115.700 0.369 0.000 2.356 400 S HA -0.261 4.182 4.470 -0.044 0.000 0.223 400 S C 2.220 177.048 174.600 0.380 0.000 1.032 400 S CA 1.795 60.237 58.200 0.403 0.000 1.005 400 S CB -0.331 63.123 63.200 0.423 0.000 0.867 400 S HN 0.443 nan 8.310 nan 0.000 0.449 401 R N 1.689 122.455 120.500 0.443 0.000 2.139 401 R HA 0.083 4.396 4.340 -0.044 0.000 0.243 401 R C 2.175 178.724 176.300 0.415 0.000 1.145 401 R CA 1.721 58.079 56.100 0.431 0.000 0.976 401 R CB -1.382 29.131 30.300 0.355 0.000 0.866 401 R HN 0.454 nan 8.270 nan 0.000 0.449 402 A N 0.394 123.458 122.820 0.407 0.000 1.948 402 A HA -0.149 4.145 4.320 -0.044 0.000 0.220 402 A C 2.232 179.876 177.584 0.100 0.000 1.177 402 A CA 1.621 53.755 52.037 0.162 0.000 0.636 402 A CB -0.593 18.210 19.000 -0.328 0.000 0.815 402 A HN 0.363 nan 8.150 nan 0.000 0.449 403 L N -1.080 120.231 121.223 0.147 0.000 2.046 403 L HA -0.134 4.179 4.340 -0.044 0.000 0.208 403 L C 2.824 179.889 176.870 0.325 0.000 1.077 403 L CA 1.297 56.275 54.840 0.230 0.000 0.747 403 L CB -0.923 41.279 42.059 0.239 0.000 0.896 403 L HN 0.492 nan 8.230 nan 0.000 0.432 404 G N 0.026 109.010 108.800 0.306 0.000 2.404 404 G HA2 -0.161 3.773 3.960 -0.044 0.000 0.213 404 G HA3 -0.161 3.773 3.960 -0.044 0.000 0.213 404 G C 1.665 176.768 174.900 0.339 0.000 1.189 404 G CA 0.909 46.205 45.100 0.326 0.000 0.796 404 G HN 0.289 nan 8.290 nan 0.000 0.532 405 V N -0.322 119.816 119.914 0.374 0.000 2.407 405 V HA -0.038 4.056 4.120 -0.044 0.000 0.248 405 V C 2.642 178.898 176.094 0.270 0.000 1.055 405 V CA 1.569 64.098 62.300 0.381 0.000 1.049 405 V CB -0.554 31.505 31.823 0.393 0.000 0.662 405 V HN 0.303 nan 8.190 nan 0.000 0.455 406 L N 0.413 121.768 121.223 0.220 0.000 2.109 406 L HA 0.035 4.349 4.340 -0.044 0.000 0.207 406 L C 3.082 180.057 176.870 0.175 0.000 1.086 406 L CA 1.423 56.351 54.840 0.146 0.000 0.760 406 L CB -0.923 41.162 42.059 0.043 0.000 0.910 406 L HN 0.438 nan 8.230 nan 0.000 0.437 407 A N -0.086 122.864 122.820 0.217 0.000 1.908 407 A HA -0.309 3.985 4.320 -0.044 0.000 0.218 407 A C 2.200 179.859 177.584 0.125 0.000 1.181 407 A CA 2.140 54.242 52.037 0.109 0.000 0.627 407 A CB -0.538 18.437 19.000 -0.042 0.000 0.818 407 A HN 0.410 nan 8.150 nan 0.000 0.445 408 Q N -0.757 119.090 119.800 0.077 0.000 2.123 408 Q HA -0.081 4.233 4.340 -0.044 0.000 0.199 408 Q C 1.809 177.863 176.000 0.090 0.000 0.966 408 Q CA 1.522 57.317 55.803 -0.014 0.000 0.845 408 Q CB -0.562 27.902 28.738 -0.456 0.000 0.907 408 Q HN 0.458 nan 8.270 nan 0.000 0.439 409 L N 0.100 121.391 121.223 0.113 0.000 2.081 409 L HA -0.138 4.175 4.340 -0.044 0.000 0.212 409 L C 1.972 178.864 176.870 0.036 0.000 1.080 409 L CA 1.720 56.615 54.840 0.092 0.000 0.754 409 L CB -0.540 41.566 42.059 0.079 0.000 0.893 409 L HN 0.398 nan 8.230 nan 0.000 0.433 410 I N -2.414 118.175 120.570 0.033 0.000 2.286 410 I HA -0.307 3.837 4.170 -0.044 0.000 0.248 410 I C 2.082 178.092 176.117 -0.179 0.000 1.115 410 I CA 1.516 62.804 61.300 -0.020 0.000 1.392 410 I CB -0.439 37.565 38.000 0.006 0.000 1.065 410 I HN 0.318 nan 8.210 nan 0.000 0.418 411 W N 0.869 122.107 121.300 -0.103 0.000 2.388 411 W HA -0.149 4.482 4.660 -0.048 0.000 0.294 411 W C 2.910 179.217 176.519 -0.353 0.000 1.212 411 W CA 1.207 58.420 57.345 -0.220 0.000 1.271 411 W CB -0.430 28.896 29.460 -0.223 0.000 1.126 411 W HN -0.041 nan 8.180 nan 0.000 0.535 412 S N 0.175 115.811 115.700 -0.106 0.000 2.359 412 S HA -0.220 4.224 4.470 -0.044 0.000 0.223 412 S C 1.878 176.315 174.600 -0.271 0.000 1.039 412 S CA 1.269 59.264 58.200 -0.341 0.000 1.042 412 S CB -0.371 62.861 63.200 0.054 0.000 0.915 412 S HN 0.152 nan 8.310 nan 0.000 0.439 413 R N 1.403 121.862 120.500 -0.069 0.000 2.075 413 R HA 0.146 4.459 4.340 -0.044 0.000 0.232 413 R C 2.514 178.861 176.300 0.078 0.000 1.126 413 R CA 1.261 57.398 56.100 0.063 0.000 0.963 413 R CB -1.347 29.015 30.300 0.104 0.000 0.858 413 R HN 0.460 nan 8.270 nan 0.000 0.435 414 A N 1.017 123.821 122.820 -0.027 0.000 1.902 414 A HA -0.091 4.203 4.320 -0.044 0.000 0.217 414 A C 2.188 179.695 177.584 -0.128 0.000 1.181 414 A CA 1.158 53.106 52.037 -0.149 0.000 0.623 414 A CB -0.490 18.150 19.000 -0.600 0.000 0.818 414 A HN 0.228 nan 8.150 nan 0.000 0.443 415 L N -1.057 120.051 121.223 -0.192 0.000 2.599 415 L HA 0.183 4.497 4.340 -0.044 0.000 0.230 415 L C 1.553 178.375 176.870 -0.080 0.000 1.141 415 L CA 0.428 55.156 54.840 -0.187 0.000 0.877 415 L CB -0.353 41.452 42.059 -0.423 0.000 1.009 415 L HN 0.578 nan 8.230 nan 0.000 0.447 416 G N -0.059 108.719 108.800 -0.036 0.000 2.221 416 G HA2 -0.289 3.645 3.960 -0.044 0.000 0.265 416 G HA3 -0.289 3.645 3.960 -0.044 0.000 0.265 416 G C 0.051 175.090 174.900 0.231 0.000 1.041 416 G CA -0.468 44.695 45.100 0.105 0.000 0.807 416 G HN 0.086 nan 8.290 nan 0.000 0.502 417 F N 1.232 121.250 119.950 0.113 0.000 2.578 417 F HA 0.319 4.816 4.527 -0.050 0.000 0.376 417 F C -0.319 175.525 175.800 0.073 0.000 1.085 417 F CA -1.991 56.063 58.000 0.090 0.000 1.260 417 F CB -0.029 39.013 39.000 0.071 0.000 1.095 417 F HN 0.083 nan 8.300 nan 0.000 0.573 418 P HA 0.195 nan 4.420 nan 0.000 0.282 418 P C -0.603 176.766 177.300 0.114 0.000 1.287 418 P CA -0.717 62.482 63.100 0.165 0.000 0.792 418 P CB 0.948 32.724 31.700 0.127 0.000 1.163 419 L N 0.418 121.697 121.223 0.092 0.000 2.601 419 L HA -0.037 4.277 4.340 -0.044 0.000 0.277 419 L C 0.670 177.576 176.870 0.059 0.000 1.219 419 L CA 0.530 55.409 54.840 0.065 0.000 0.915 419 L CB -0.651 41.444 42.059 0.061 0.000 1.160 419 L HN 0.370 nan 8.230 nan 0.000 0.494 420 E N 5.853 126.087 120.200 0.056 0.000 2.104 420 E HA 0.102 4.426 4.350 -0.044 0.000 0.278 420 E C -0.612 176.027 176.600 0.065 0.000 1.127 420 E CA -0.294 56.155 56.400 0.081 0.000 0.897 420 E CB 0.223 30.005 29.700 0.138 0.000 1.043 420 E HN 0.386 nan 8.360 nan 0.000 0.410 421 R N 5.676 126.210 120.500 0.056 0.000 2.850 421 R HA 0.267 4.580 4.340 -0.044 0.000 0.266 421 R C -2.533 173.788 176.300 0.035 0.000 1.782 421 R CA -1.427 54.697 56.100 0.041 0.000 1.310 421 R CB 0.636 30.956 30.300 0.035 0.000 1.337 421 R HN 0.558 nan 8.270 nan 0.000 0.546 422 P HA 0.365 nan 4.420 nan 0.000 0.279 422 P C -0.833 176.474 177.300 0.012 0.000 1.282 422 P CA -0.661 62.453 63.100 0.025 0.000 0.788 422 P CB 0.997 32.715 31.700 0.030 0.000 1.139 423 K N 0.158 120.560 120.400 0.003 0.000 2.159 423 K HA 0.467 4.761 4.320 -0.044 0.000 0.266 423 K C -0.183 176.407 176.600 -0.016 0.000 0.975 423 K CA -0.409 55.875 56.287 -0.004 0.000 0.865 423 K CB 0.634 33.130 32.500 -0.005 0.000 1.087 423 K HN 0.600 nan 8.250 nan 0.000 0.446 424 S N 3.210 118.898 115.700 -0.020 0.000 2.704 424 S HA 0.790 5.234 4.470 -0.044 0.000 0.305 424 S C -0.499 174.077 174.600 -0.040 0.000 1.107 424 S CA -0.857 57.322 58.200 -0.036 0.000 0.993 424 S CB 1.161 64.340 63.200 -0.035 0.000 1.110 424 S HN 0.601 nan 8.310 nan 0.000 0.534 425 M N 1.779 121.342 119.600 -0.061 0.000 2.593 425 M HA 0.549 5.002 4.480 -0.044 0.000 0.290 425 M C -0.510 175.751 176.300 -0.065 0.000 1.244 425 M CA -0.174 55.092 55.300 -0.057 0.000 0.857 425 M CB 2.548 35.106 32.600 -0.071 0.000 1.738 425 M HN 1.027 nan 8.290 nan 0.000 0.461 426 S N -0.299 115.378 115.700 -0.038 0.000 2.730 426 S HA 0.473 4.917 4.470 -0.044 0.000 0.284 426 S C 0.605 175.198 174.600 -0.012 0.000 1.153 426 S CA -0.375 57.809 58.200 -0.026 0.000 0.995 426 S CB 1.151 64.349 63.200 -0.004 0.000 1.058 426 S HN 0.737 nan 8.310 nan 0.000 0.552 427 T N 1.287 115.860 114.554 0.031 0.000 2.708 427 T HA -0.113 4.211 4.350 -0.044 0.000 0.266 427 T C 1.195 175.939 174.700 0.072 0.000 1.037 427 T CA 1.827 63.989 62.100 0.103 0.000 1.146 427 T CB -0.710 68.257 68.868 0.165 0.000 0.865 427 T HN 0.648 nan 8.240 nan 0.000 0.435 428 D N 0.726 121.153 120.400 0.046 0.000 2.103 428 D HA -0.088 4.526 4.640 -0.044 0.000 0.190 428 D C 2.355 178.671 176.300 0.027 0.000 0.997 428 D CA 1.553 55.573 54.000 0.033 0.000 0.833 428 D CB -0.860 39.954 40.800 0.023 0.000 0.961 428 D HN 0.462 nan 8.370 nan 0.000 0.447 429 G N 0.916 109.727 108.800 0.018 0.000 2.446 429 G HA2 -0.238 3.696 3.960 -0.044 0.000 0.217 429 G HA3 -0.238 3.696 3.960 -0.044 0.000 0.217 429 G C 1.746 176.654 174.900 0.014 0.000 1.168 429 G CA 0.379 45.486 45.100 0.011 0.000 0.771 429 G HN 0.274 nan 8.290 nan 0.000 0.551 430 L N 0.125 121.359 121.223 0.018 0.000 2.046 430 L HA -0.017 4.296 4.340 -0.044 0.000 0.208 430 L C 2.915 179.812 176.870 0.045 0.000 1.077 430 L CA 1.052 55.909 54.840 0.027 0.000 0.747 430 L CB -0.267 41.813 42.059 0.036 0.000 0.896 430 L HN 0.269 nan 8.230 nan 0.000 0.432 431 I N -0.019 120.584 120.570 0.055 0.000 2.099 431 I HA -0.308 3.836 4.170 -0.044 0.000 0.239 431 I C 2.740 178.875 176.117 0.031 0.000 1.066 431 I CA 1.399 62.727 61.300 0.048 0.000 1.324 431 I CB -0.604 37.424 38.000 0.046 0.000 1.037 431 I HN 0.233 nan 8.210 nan 0.000 0.401 432 A N 0.526 123.361 122.820 0.025 0.000 2.076 432 A HA -0.110 4.184 4.320 -0.044 0.000 0.220 432 A C 1.438 179.031 177.584 0.016 0.000 1.160 432 A CA 0.816 52.864 52.037 0.018 0.000 0.653 432 A CB -0.729 18.279 19.000 0.014 0.000 0.801 432 A HN 0.321 nan 8.150 nan 0.000 0.455 433 L N 0.000 121.233 121.223 0.017 0.000 2.949 433 L HA 0.000 4.314 4.340 -0.044 0.000 0.249 433 L CA 0.000 54.848 54.840 0.014 0.000 0.813 433 L CB 0.000 42.066 42.059 0.012 0.000 0.961 433 L HN 0.000 nan 8.230 nan 0.000 0.502