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 1rxs_1_F DATA FIRST_RESID 1004 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPXXXX MKQTESHAVK IVVEAARRLL 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 1004 S HA 0.000 nan 4.470 nan 0.000 0.327 1004 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1004 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 1004 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 1005 D N 1.530 121.929 120.400 -0.002 0.000 2.333 1005 D HA 0.150 4.790 4.640 0.000 0.000 0.208 1005 D C 0.980 177.294 176.300 0.023 0.000 0.984 1005 D CA 1.374 55.381 54.000 0.011 0.000 0.873 1005 D CB 0.499 41.306 40.800 0.012 0.000 0.935 1005 D HN 0.586 nan 8.370 nan 0.000 0.521 1006 V N -2.319 117.604 119.914 0.016 0.000 2.960 1006 V HA 0.387 4.507 4.120 0.000 0.000 0.315 1006 V C 0.746 176.858 176.094 0.031 0.000 1.087 1006 V CA -1.012 61.312 62.300 0.040 0.000 0.982 1006 V CB 1.779 33.619 31.823 0.028 0.000 1.039 1006 V HN -0.149 nan 8.190 nan 0.000 0.437 1007 F N 1.234 121.125 119.950 -0.098 0.000 2.206 1007 F HA 0.098 4.625 4.527 0.000 0.000 0.298 1007 F C 1.836 177.409 175.800 -0.379 0.000 1.090 1007 F CA 2.269 60.127 58.000 -0.236 0.000 1.323 1007 F CB -0.075 38.759 39.000 -0.277 0.000 1.028 1007 F HN 0.830 nan 8.300 nan 0.000 0.492 1008 H N -1.222 117.713 119.070 -0.225 0.000 2.460 1008 H HA 0.230 4.786 4.556 0.000 0.000 0.297 1008 H C 2.091 177.281 175.328 -0.230 0.000 1.023 1008 H CA 0.974 56.844 56.048 -0.297 0.000 1.321 1008 H CB -0.227 29.397 29.762 -0.231 0.000 1.455 1008 H HN 0.098 nan 8.280 nan 0.000 0.539 1009 L N 0.106 121.264 121.223 -0.109 0.000 2.376 1009 L HA 0.063 4.403 4.340 0.000 0.000 0.219 1009 L C 1.005 177.925 176.870 0.084 0.000 1.133 1009 L CA 0.707 55.534 54.840 -0.022 0.000 0.816 1009 L CB -0.549 41.475 42.059 -0.058 0.000 0.933 1009 L HN 0.546 nan 8.230 nan 0.000 0.449 1010 G N 1.431 110.176 108.800 -0.092 0.000 2.338 1010 G HA2 -0.276 3.684 3.960 0.000 0.000 0.296 1010 G HA3 -0.276 3.684 3.960 0.000 0.000 0.296 1010 G C -0.173 174.749 174.900 0.037 0.000 1.040 1010 G CA 0.211 45.247 45.100 -0.108 0.000 1.004 1010 G HN 0.277 nan 8.290 nan 0.000 0.509 1011 L N -0.502 120.729 121.223 0.012 0.000 2.301 1011 L HA 0.888 5.228 4.340 0.000 0.000 0.264 1011 L C 0.726 177.600 176.870 0.006 0.000 1.016 1011 L CA -0.624 54.228 54.840 0.019 0.000 0.821 1011 L CB 2.402 44.477 42.059 0.026 0.000 1.346 1011 L HN 0.364 nan 8.230 nan 0.000 0.429 1012 T N -3.353 111.204 114.554 0.005 0.000 2.932 1012 T HA 0.314 4.664 4.350 0.000 0.000 0.289 1012 T C 0.538 175.240 174.700 0.004 0.000 1.039 1012 T CA -0.815 61.287 62.100 0.003 0.000 1.024 1012 T CB 2.130 70.998 68.868 -0.000 0.000 1.090 1012 T HN 0.594 nan 8.240 nan 0.000 0.496 1013 K N 1.048 121.452 120.400 0.005 0.000 2.113 1013 K HA -0.197 4.123 4.320 0.000 0.000 0.208 1013 K C 2.152 178.752 176.600 0.001 0.000 1.047 1013 K CA 1.716 58.006 56.287 0.005 0.000 0.928 1013 K CB -0.249 32.255 32.500 0.006 0.000 0.716 1013 K HN 0.626 nan 8.250 nan 0.000 0.446 1014 N N 0.697 119.396 118.700 -0.001 0.000 2.104 1014 N HA -0.172 4.568 4.740 0.000 0.000 0.190 1014 N C 1.026 176.532 175.510 -0.006 0.000 1.024 1014 N CA 1.588 54.635 53.050 -0.004 0.000 0.853 1014 N CB -0.209 38.275 38.487 -0.005 0.000 1.008 1014 N HN 0.280 nan 8.380 nan 0.000 0.424 1015 D N 0.683 121.079 120.400 -0.007 0.000 2.228 1015 D HA -0.144 4.496 4.640 0.000 0.000 0.203 1015 D C 1.754 178.050 176.300 -0.008 0.000 0.988 1015 D CA 0.624 54.617 54.000 -0.011 0.000 0.864 1015 D CB -0.042 40.752 40.800 -0.009 0.000 0.928 1015 D HN 0.229 nan 8.370 nan 0.000 0.469 1016 L N 0.404 121.625 121.223 -0.003 0.000 2.418 1016 L HA 0.021 4.361 4.340 0.000 0.000 0.218 1016 L C 0.750 177.616 176.870 -0.006 0.000 1.125 1016 L CA 0.537 55.375 54.840 -0.003 0.000 0.835 1016 L CB -0.240 41.817 42.059 -0.005 0.000 0.953 1016 L HN 0.008 nan 8.230 nan 0.000 0.454 1017 Q N -0.299 119.498 119.800 -0.006 0.000 2.434 1017 Q HA -0.293 4.047 4.340 0.000 0.000 0.299 1017 Q C 1.112 177.108 176.000 -0.007 0.000 1.286 1017 Q CA 0.535 56.334 55.803 -0.006 0.000 0.872 1017 Q CB -2.473 26.262 28.738 -0.005 0.000 1.193 1017 Q HN 0.619 nan 8.270 nan 0.000 0.466 1018 G N -1.671 107.123 108.800 -0.009 0.000 2.157 1018 G HA2 -0.238 3.722 3.960 0.000 0.000 0.248 1018 G HA3 -0.238 3.722 3.960 0.000 0.000 0.248 1018 G C 0.337 175.226 174.900 -0.018 0.000 0.979 1018 G CA 0.267 45.360 45.100 -0.011 0.000 0.650 1018 G HN 1.211 nan 8.290 nan 0.000 0.529 1019 A N 0.124 122.932 122.820 -0.021 0.000 2.531 1019 A HA 0.600 4.920 4.320 0.000 0.000 0.236 1019 A C 1.462 179.014 177.584 -0.053 0.000 1.062 1019 A CA 1.874 53.891 52.037 -0.034 0.000 0.760 1019 A CB 0.239 19.220 19.000 -0.031 0.000 0.995 1019 A HN 1.714 nan 8.150 nan 0.000 0.501 1020 T N -0.307 114.204 114.554 -0.072 0.000 3.087 1020 T HA 0.403 4.753 4.350 0.000 0.000 0.283 1020 T C -0.011 174.590 174.700 -0.165 0.000 0.956 1020 T CA 0.058 62.097 62.100 -0.100 0.000 0.894 1020 T CB -0.567 68.262 68.868 -0.066 0.000 1.160 1020 T HN 0.615 nan 8.240 nan 0.000 0.532 1021 L N 1.583 122.713 121.223 -0.156 0.000 2.386 1021 L HA 0.895 5.235 4.340 0.000 0.000 0.271 1021 L C -1.535 175.218 176.870 -0.194 0.000 0.993 1021 L CA -1.009 53.713 54.840 -0.197 0.000 0.819 1021 L CB 1.893 43.884 42.059 -0.114 0.000 1.294 1021 L HN 0.218 nan 8.230 nan 0.000 0.414 1022 A N 5.724 128.385 122.820 -0.265 0.000 2.374 1022 A HA 0.665 4.985 4.320 0.000 0.000 0.305 1022 A C -0.979 176.576 177.584 -0.047 0.000 1.053 1022 A CA -0.531 51.417 52.037 -0.148 0.000 0.726 1022 A CB 1.090 19.987 19.000 -0.171 0.000 1.229 1022 A HN 0.676 nan 8.150 nan 0.000 0.431 1023 I N 2.796 123.369 120.570 0.005 0.000 2.352 1023 I HA 0.323 4.493 4.170 0.000 0.000 0.290 1023 I C -0.108 176.053 176.117 0.073 0.000 1.036 1023 I CA -0.518 60.803 61.300 0.036 0.000 1.336 1023 I CB 1.556 39.566 38.000 0.017 0.000 1.407 1023 I HN 0.458 nan 8.210 nan 0.000 0.497 1024 V N 5.943 125.917 119.914 0.100 0.000 2.266 1024 V HA 0.491 4.611 4.120 0.000 0.000 0.271 1024 V C -2.473 173.668 176.094 0.079 0.000 1.032 1024 V CA -1.893 60.478 62.300 0.118 0.000 0.806 1024 V CB 0.325 32.256 31.823 0.179 0.000 1.052 1024 V HN 0.467 nan 8.190 nan 0.000 0.449 1025 P HA 0.345 nan 4.420 nan 0.000 0.277 1025 P C 0.881 178.204 177.300 0.038 0.000 1.271 1025 P CA 0.179 63.300 63.100 0.035 0.000 0.795 1025 P CB 1.865 33.574 31.700 0.015 0.000 1.101 1026 G N -0.666 108.145 108.800 0.019 0.000 2.459 1026 G HA2 -0.043 3.917 3.960 0.000 0.000 0.213 1026 G HA3 -0.043 3.917 3.960 0.000 0.000 0.213 1026 G C 0.207 175.102 174.900 -0.008 0.000 1.155 1026 G CA 0.392 45.498 45.100 0.010 0.000 0.811 1026 G HN 0.511 nan 8.290 nan 0.000 0.534 1027 D N 0.498 120.890 120.400 -0.013 0.000 2.313 1027 D HA 0.273 4.913 4.640 0.000 0.000 0.239 1027 D C -1.162 175.127 176.300 -0.018 0.000 1.142 1027 D CA -2.524 51.460 54.000 -0.027 0.000 0.847 1027 D CB 2.132 42.912 40.800 -0.032 0.000 1.082 1027 D HN -0.051 nan 8.370 nan 0.000 0.480 1028 P HA -0.153 nan 4.420 nan 0.000 0.217 1028 P C 0.549 177.849 177.300 -0.001 0.000 1.151 1028 P CA 1.023 64.126 63.100 0.005 0.000 0.849 1028 P CB 0.389 32.085 31.700 -0.008 0.000 0.787 1029 D N -1.186 119.201 120.400 -0.021 0.000 2.348 1029 D HA -0.085 4.555 4.640 0.000 0.000 0.216 1029 D C 1.966 178.229 176.300 -0.062 0.000 0.970 1029 D CA 0.551 54.532 54.000 -0.032 0.000 0.889 1029 D CB -0.171 40.610 40.800 -0.031 0.000 0.912 1029 D HN 0.203 nan 8.370 nan 0.000 0.524 1030 R N 0.585 121.049 120.500 -0.060 0.000 2.280 1030 R HA 0.036 4.376 4.340 0.000 0.000 0.195 1030 R C 1.952 178.182 176.300 -0.117 0.000 0.935 1030 R CA 0.051 56.105 56.100 -0.077 0.000 1.033 1030 R CB 0.319 30.590 30.300 -0.049 0.000 0.964 1030 R HN 0.001 nan 8.270 nan 0.000 0.489 1031 V N 1.102 120.946 119.914 -0.117 0.000 2.261 1031 V HA -0.262 3.858 4.120 0.000 0.000 0.246 1031 V C 2.336 178.179 176.094 -0.418 0.000 1.047 1031 V CA 2.173 64.379 62.300 -0.157 0.000 1.015 1031 V CB -0.460 31.347 31.823 -0.028 0.000 0.642 1031 V HN 0.423 nan 8.190 nan 0.000 0.446 1032 E N 0.285 120.100 120.200 -0.641 0.000 2.085 1032 E HA -0.297 4.053 4.350 0.000 0.000 0.194 1032 E C 2.222 178.438 176.600 -0.640 0.000 0.994 1032 E CA 1.620 57.346 56.400 -1.123 0.000 0.801 1032 E CB -0.080 29.067 29.700 -0.922 0.000 0.743 1032 E HN 0.571 nan 8.360 nan 0.000 0.453 1033 K N 0.230 120.415 120.400 -0.359 0.000 2.074 1033 K HA -0.155 4.165 4.320 0.000 0.000 0.209 1033 K C 2.142 178.625 176.600 -0.194 0.000 1.048 1033 K CA 1.806 57.959 56.287 -0.224 0.000 0.926 1033 K CB -0.156 32.259 32.500 -0.142 0.000 0.713 1033 K HN 0.222 nan 8.250 nan 0.000 0.444 1034 I N 0.479 120.937 120.570 -0.186 0.000 2.163 1034 I HA -0.259 3.911 4.170 0.000 0.000 0.240 1034 I C 2.417 178.456 176.117 -0.129 0.000 1.081 1034 I CA 1.106 62.331 61.300 -0.125 0.000 1.353 1034 I CB -0.367 37.581 38.000 -0.088 0.000 1.054 1034 I HN 0.160 nan 8.210 nan 0.000 0.407 1035 A N 0.818 123.523 122.820 -0.192 0.000 1.948 1035 A HA -0.239 4.081 4.320 0.000 0.000 0.220 1035 A C 2.474 179.996 177.584 -0.103 0.000 1.177 1035 A CA 2.003 53.966 52.037 -0.124 0.000 0.636 1035 A CB -0.947 17.962 19.000 -0.153 0.000 0.815 1035 A HN 0.456 nan 8.150 nan 0.000 0.449 1036 A N -1.193 121.515 122.820 -0.187 0.000 2.125 1036 A HA 0.061 4.381 4.320 0.000 0.000 0.219 1036 A C 1.660 179.208 177.584 -0.061 0.000 1.156 1036 A CA 1.319 53.286 52.037 -0.116 0.000 0.671 1036 A CB -0.348 18.560 19.000 -0.153 0.000 0.794 1036 A HN 0.374 nan 8.150 nan 0.000 0.459 1037 L N -1.167 120.018 121.223 -0.062 0.000 2.599 1037 L HA 0.235 4.575 4.340 0.000 0.000 0.230 1037 L C 0.972 177.829 176.870 -0.022 0.000 1.141 1037 L CA 0.899 55.716 54.840 -0.038 0.000 0.877 1037 L CB -0.999 41.036 42.059 -0.040 0.000 1.009 1037 L HN 0.421 nan 8.230 nan 0.000 0.447 1038 M N -1.902 117.690 119.600 -0.013 0.000 2.861 1038 M HA 0.314 4.794 4.480 0.000 0.000 0.294 1038 M C -0.492 175.818 176.300 0.017 0.000 1.185 1038 M CA -0.907 54.395 55.300 0.002 0.000 0.809 1038 M CB 1.249 33.854 32.600 0.008 0.000 1.722 1038 M HN -0.206 nan 8.290 nan 0.000 0.496 1039 D N 0.977 121.390 120.400 0.022 0.000 2.283 1039 D HA 0.210 4.850 4.640 0.000 0.000 0.248 1039 D C -0.532 175.796 176.300 0.046 0.000 1.072 1039 D CA -0.107 53.910 54.000 0.028 0.000 0.929 1039 D CB 0.849 41.660 40.800 0.019 0.000 1.182 1039 D HN 0.452 nan 8.370 nan 0.000 0.433 1040 K N -0.407 120.024 120.400 0.051 0.000 3.278 1040 K HA -0.133 4.187 4.320 0.000 0.000 0.270 1040 K C -2.341 174.319 176.600 0.102 0.000 0.955 1040 K CA 0.079 56.404 56.287 0.062 0.000 0.723 1040 K CB -1.355 31.169 32.500 0.040 0.000 1.382 1040 K HN 0.361 nan 8.250 nan 0.000 0.461 1041 P HA 0.132 nan 4.420 nan 0.000 0.271 1041 P C -0.371 177.129 177.300 0.333 0.000 1.220 1041 P CA -0.074 63.215 63.100 0.315 0.000 0.768 1041 P CB 1.280 33.181 31.700 0.335 0.000 0.848 1042 V N 3.956 123.993 119.914 0.206 0.000 2.623 1042 V HA 0.263 4.383 4.120 0.000 0.000 0.304 1042 V C 0.359 176.027 176.094 -0.711 0.000 1.054 1042 V CA -0.956 61.217 62.300 -0.212 0.000 0.882 1042 V CB 2.066 33.816 31.823 -0.120 0.000 1.002 1042 V HN 0.480 nan 8.190 nan 0.000 0.424 1043 K N 3.622 123.163 120.400 -1.432 0.000 2.368 1043 K HA 0.369 4.689 4.320 0.000 0.000 0.282 1043 K C 0.292 176.494 176.600 -0.663 0.000 1.035 1043 K CA -0.034 55.288 56.287 -1.608 0.000 0.973 1043 K CB 0.694 32.385 32.500 -1.348 0.000 0.957 1043 K HN 0.659 nan 8.250 nan 0.000 0.474 1044 L N 2.601 123.562 121.223 -0.437 0.000 2.262 1044 L HA 0.335 4.675 4.340 0.000 0.000 0.197 1044 L C 0.522 177.311 176.870 -0.135 0.000 1.073 1044 L CA 0.301 55.022 54.840 -0.198 0.000 0.800 1044 L CB 0.218 42.225 42.059 -0.087 0.000 0.987 1044 L HN 0.808 nan 8.230 nan 0.000 0.470 1045 A N -1.295 121.462 122.820 -0.104 0.000 2.601 1045 A HA 0.635 4.955 4.320 0.000 0.000 0.291 1045 A C -1.176 176.354 177.584 -0.090 0.000 1.075 1045 A CA -0.288 51.708 52.037 -0.069 0.000 0.671 1045 A CB 1.803 20.853 19.000 0.084 0.000 1.277 1045 A HN -0.137 nan 8.150 nan 0.000 0.417 1046 S N 0.479 116.002 115.700 -0.295 0.000 2.680 1046 S HA 0.616 5.086 4.470 0.000 0.000 0.262 1046 S C -1.761 172.510 174.600 -0.550 0.000 1.138 1046 S CA -0.477 57.579 58.200 -0.239 0.000 1.072 1046 S CB 0.215 63.330 63.200 -0.141 0.000 1.097 1046 S HN 0.715 nan 8.310 nan 0.000 0.468 1047 H N 3.245 122.381 119.070 0.110 0.000 2.865 1047 H HA 0.514 5.070 4.556 0.000 0.000 0.362 1047 H C 0.570 175.975 175.328 0.128 0.000 1.114 1047 H CA -0.582 55.530 56.048 0.106 0.000 1.208 1047 H CB 1.536 31.360 29.762 0.103 0.000 1.727 1047 H HN 0.717 nan 8.280 nan 0.000 0.534 1048 R N 0.553 121.140 120.500 0.146 0.000 3.657 1048 R HA -0.250 4.090 4.340 0.000 0.000 0.533 1048 R C 1.173 177.388 176.300 -0.142 0.000 0.241 1048 R CA 2.043 58.142 56.100 -0.001 0.000 1.659 1048 R CB -0.714 29.593 30.300 0.012 0.000 0.920 1048 R HN 0.778 nan 8.270 nan 0.000 0.599 1049 E N 1.921 121.860 120.200 -0.435 0.000 2.476 1049 E HA 0.009 4.359 4.350 0.000 0.000 0.191 1049 E C -0.180 176.168 176.600 -0.420 0.000 1.064 1049 E CA 0.595 56.729 56.400 -0.443 0.000 0.866 1049 E CB 0.095 29.492 29.700 -0.505 0.000 0.952 1049 E HN 0.361 nan 8.360 nan 0.000 0.492 1050 F N 1.577 121.566 119.950 0.064 0.000 2.313 1050 F HA 0.315 4.842 4.527 -0.000 0.000 0.369 1050 F C 0.251 176.100 175.800 0.081 0.000 1.109 1050 F CA -0.658 57.390 58.000 0.080 0.000 1.132 1050 F CB 1.577 40.639 39.000 0.104 0.000 1.291 1050 F HN -0.318 nan 8.300 nan 0.000 0.496 1051 T N 2.007 116.698 114.554 0.227 0.000 2.779 1051 T HA 0.465 4.815 4.350 0.000 0.000 0.280 1051 T C -0.218 174.631 174.700 0.249 0.000 0.987 1051 T CA -0.537 61.683 62.100 0.201 0.000 0.966 1051 T CB 1.334 70.309 68.868 0.178 0.000 0.933 1051 T HN 0.407 nan 8.240 nan 0.000 0.442 1052 T N 3.454 118.147 114.554 0.233 0.000 2.841 1052 T HA 0.480 4.830 4.350 0.000 0.000 0.285 1052 T C -1.138 173.708 174.700 0.243 0.000 0.991 1052 T CA -0.614 61.621 62.100 0.224 0.000 0.966 1052 T CB 0.682 69.632 68.868 0.137 0.000 0.962 1052 T HN 0.436 nan 8.240 nan 0.000 0.438 1053 W N 1.885 123.200 121.300 0.025 0.000 2.706 1053 W HA 0.676 5.336 4.660 -0.000 0.000 0.346 1053 W C 0.295 176.819 176.519 0.009 0.000 1.071 1053 W CA -1.107 56.246 57.345 0.013 0.000 1.206 1053 W CB 1.188 30.652 29.460 0.008 0.000 1.413 1053 W HN 0.364 nan 8.180 nan 0.000 0.542 1054 R N 1.491 122.108 120.500 0.195 0.000 2.637 1054 R HA 0.860 5.200 4.340 0.000 0.000 0.291 1054 R C -0.633 175.759 176.300 0.152 0.000 0.963 1054 R CA -0.317 55.857 56.100 0.122 0.000 0.901 1054 R CB 1.513 31.840 30.300 0.045 0.000 1.160 1054 R HN 0.662 nan 8.270 nan 0.000 0.457 1055 A N 2.541 125.426 122.820 0.108 0.000 2.566 1055 A HA 0.558 4.878 4.320 0.000 0.000 0.291 1055 A C -1.510 176.104 177.584 0.049 0.000 1.278 1055 A CA -0.632 51.461 52.037 0.093 0.000 0.711 1055 A CB 1.721 20.779 19.000 0.096 0.000 1.332 1055 A HN 0.692 nan 8.150 nan 0.000 0.478 1056 E N -0.837 119.385 120.200 0.038 0.000 2.292 1056 E HA 0.563 4.913 4.350 0.000 0.000 0.272 1056 E C -2.345 174.262 176.600 0.012 0.000 0.881 1056 E CA -0.571 55.842 56.400 0.020 0.000 0.754 1056 E CB 2.256 31.967 29.700 0.019 0.000 1.201 1056 E HN 0.410 nan 8.360 nan 0.000 0.425 1057 L N 3.911 125.137 121.223 0.004 0.000 2.441 1057 L HA 0.315 4.655 4.340 0.000 0.000 0.270 1057 L C -1.262 175.605 176.870 -0.004 0.000 0.973 1057 L CA -0.194 54.645 54.840 -0.002 0.000 0.842 1057 L CB 1.526 43.582 42.059 -0.006 0.000 1.239 1057 L HN 0.587 nan 8.230 nan 0.000 0.406 1058 D N 4.537 124.935 120.400 -0.005 0.000 2.720 1058 D HA -0.207 4.433 4.640 0.000 0.000 0.229 1058 D C 1.208 177.506 176.300 -0.003 0.000 1.198 1058 D CA 1.492 55.489 54.000 -0.005 0.000 0.639 1058 D CB -0.861 39.934 40.800 -0.007 0.000 1.003 1058 D HN 1.164 nan 8.370 nan 0.000 0.411 1059 G N -0.532 108.268 108.800 -0.001 0.000 2.166 1059 G HA2 -0.366 3.594 3.960 0.000 0.000 0.260 1059 G HA3 -0.366 3.594 3.960 0.000 0.000 0.260 1059 G C 0.238 175.137 174.900 -0.001 0.000 0.986 1059 G CA 0.807 45.907 45.100 -0.000 0.000 0.683 1059 G HN 0.484 nan 8.290 nan 0.000 0.527 1060 K N 0.915 121.314 120.400 -0.003 0.000 2.221 1060 K HA 0.438 4.758 4.320 0.000 0.000 0.258 1060 K C -2.622 173.976 176.600 -0.003 0.000 0.944 1060 K CA -1.970 54.314 56.287 -0.005 0.000 0.823 1060 K CB 2.776 35.270 32.500 -0.010 0.000 1.113 1060 K HN 0.022 nan 8.250 nan 0.000 0.431 1061 P HA 0.121 nan 4.420 nan 0.000 0.271 1061 P C -0.585 176.712 177.300 -0.006 0.000 1.216 1061 P CA -0.271 62.829 63.100 0.000 0.000 0.771 1061 P CB 0.873 32.572 31.700 -0.002 0.000 0.864 1062 V N 4.586 124.502 119.914 0.004 0.000 2.841 1062 V HA 0.358 4.478 4.120 0.000 0.000 0.310 1062 V C 0.081 176.184 176.094 0.015 0.000 1.090 1062 V CA -0.824 61.474 62.300 -0.004 0.000 0.930 1062 V CB 2.487 34.309 31.823 -0.003 0.000 1.014 1062 V HN 0.397 nan 8.190 nan 0.000 0.425 1063 I N 3.924 124.495 120.570 0.002 0.000 2.437 1063 I HA 0.512 4.682 4.170 0.000 0.000 0.298 1063 I C -0.321 175.827 176.117 0.050 0.000 0.984 1063 I CA -0.469 60.852 61.300 0.033 0.000 1.214 1063 I CB 1.896 39.903 38.000 0.012 0.000 1.365 1063 I HN 0.245 nan 8.210 nan 0.000 0.469 1064 V N 5.414 125.389 119.914 0.102 0.000 2.444 1064 V HA 0.428 4.548 4.120 0.000 0.000 0.294 1064 V C -0.425 175.753 176.094 0.142 0.000 1.022 1064 V CA -0.494 61.864 62.300 0.098 0.000 0.850 1064 V CB 2.068 33.932 31.823 0.069 0.000 0.992 1064 V HN 0.899 nan 8.190 nan 0.000 0.426 1065 C N 4.884 124.263 119.300 0.131 0.000 2.608 1065 C HA 0.726 5.186 4.460 0.000 0.000 0.325 1065 C C 0.421 175.511 174.990 0.167 0.000 1.147 1065 C CA -0.379 58.739 59.018 0.167 0.000 1.359 1065 C CB 1.242 29.083 27.740 0.168 0.000 1.912 1065 C HN 1.034 nan 8.230 nan 0.000 0.466 1066 S N 3.168 118.977 115.700 0.181 0.000 2.584 1066 S HA 0.412 4.882 4.470 0.000 0.000 0.273 1066 S C 0.885 175.616 174.600 0.218 0.000 1.311 1066 S CA 0.322 58.609 58.200 0.145 0.000 1.034 1066 S CB 1.392 64.642 63.200 0.084 0.000 0.939 1066 S HN 1.017 nan 8.310 nan 0.000 0.513 1067 T N -0.888 113.755 114.554 0.148 0.000 3.037 1067 T HA 0.507 4.857 4.350 0.000 0.000 0.251 1067 T C 1.235 175.966 174.700 0.051 0.000 1.079 1067 T CA 0.265 62.475 62.100 0.184 0.000 1.067 1067 T CB -0.968 67.969 68.868 0.115 0.000 0.948 1067 T HN 1.854 nan 8.240 nan 0.000 0.496 1068 G N 1.583 110.352 108.800 -0.052 0.000 2.750 1068 G HA2 -0.147 3.813 3.960 0.000 0.000 0.228 1068 G HA3 -0.147 3.813 3.960 0.000 0.000 0.228 1068 G C -0.564 174.305 174.900 -0.052 0.000 1.367 1068 G CA -0.452 44.578 45.100 -0.116 0.000 0.871 1068 G HN 0.641 nan 8.290 nan 0.000 0.560 1069 I N 2.302 122.836 120.570 -0.060 0.000 2.371 1069 I HA 0.524 4.694 4.170 0.000 0.000 0.290 1069 I C 1.089 177.196 176.117 -0.017 0.000 1.028 1069 I CA 1.049 62.330 61.300 -0.033 0.000 1.345 1069 I CB 0.542 38.516 38.000 -0.043 0.000 1.407 1069 I HN 1.974 nan 8.210 nan 0.000 0.501 1070 G N 3.972 112.771 108.800 -0.000 0.000 2.663 1070 G HA2 -0.089 3.871 3.960 0.000 0.000 0.686 1070 G HA3 -0.089 3.871 3.960 0.000 0.000 0.686 1070 G C 0.550 175.456 174.900 0.010 0.000 1.246 1070 G CA -0.490 44.612 45.100 0.005 0.000 0.795 1070 G HN 0.911 nan 8.290 nan 0.000 0.627 1071 G N 0.619 109.423 108.800 0.007 0.000 2.553 1071 G HA2 -0.025 3.935 3.960 0.000 0.000 0.218 1071 G HA3 -0.025 3.935 3.960 0.000 0.000 0.218 1071 G C 0.187 175.095 174.900 0.014 0.000 1.195 1071 G CA 2.336 47.440 45.100 0.007 0.000 0.779 1071 G HN 0.730 nan 8.290 nan 0.000 0.577 1072 P HA -0.137 nan 4.420 nan 0.000 0.214 1072 P C 2.487 179.815 177.300 0.045 0.000 1.163 1072 P CA 2.595 65.697 63.100 0.003 0.000 0.889 1072 P CB -0.302 31.392 31.700 -0.008 0.000 0.790 1073 S N -2.117 113.621 115.700 0.065 0.000 2.406 1073 S HA -0.111 4.359 4.470 0.000 0.000 0.228 1073 S C 1.944 176.678 174.600 0.222 0.000 1.020 1073 S CA 1.718 60.019 58.200 0.168 0.000 0.965 1073 S CB -1.982 61.260 63.200 0.071 0.000 0.798 1073 S HN 0.082 nan 8.310 nan 0.000 0.488 1074 T N 3.121 117.742 114.554 0.112 0.000 2.699 1074 T HA -0.144 4.206 4.350 0.000 0.000 0.268 1074 T C 2.304 177.015 174.700 0.019 0.000 1.036 1074 T CA 1.997 64.139 62.100 0.071 0.000 1.147 1074 T CB -0.793 68.083 68.868 0.014 0.000 0.862 1074 T HN 0.810 nan 8.240 nan 0.000 0.446 1075 S N 1.118 116.834 115.700 0.026 0.000 2.402 1075 S HA 0.001 4.471 4.470 0.000 0.000 0.229 1075 S C 2.079 176.691 174.600 0.019 0.000 1.021 1075 S CA 0.637 58.854 58.200 0.028 0.000 0.974 1075 S CB -0.703 62.602 63.200 0.174 0.000 0.800 1075 S HN 0.518 nan 8.310 nan 0.000 0.484 1076 I N 2.107 122.679 120.570 0.003 0.000 2.202 1076 I HA -0.104 4.066 4.170 0.000 0.000 0.242 1076 I C 3.146 179.154 176.117 -0.182 0.000 1.091 1076 I CA 1.128 62.366 61.300 -0.104 0.000 1.368 1076 I CB -0.825 37.035 38.000 -0.232 0.000 1.058 1076 I HN 0.433 nan 8.210 nan 0.000 0.410 1077 A N 0.652 123.370 122.820 -0.170 0.000 1.883 1077 A HA -0.160 4.160 4.320 0.000 0.000 0.217 1077 A C 2.441 180.009 177.584 -0.026 0.000 1.186 1077 A CA 1.850 53.801 52.037 -0.144 0.000 0.624 1077 A CB -1.012 18.035 19.000 0.080 0.000 0.822 1077 A HN 0.236 nan 8.150 nan 0.000 0.444 1078 V N 0.197 120.064 119.914 -0.078 0.000 2.261 1078 V HA -0.259 3.861 4.120 0.000 0.000 0.246 1078 V C 2.653 178.690 176.094 -0.095 0.000 1.047 1078 V CA 2.514 64.677 62.300 -0.229 0.000 1.015 1078 V CB -0.790 30.704 31.823 -0.548 0.000 0.642 1078 V HN 0.773 nan 8.190 nan 0.000 0.446 1079 E N 0.852 121.011 120.200 -0.069 0.000 2.058 1079 E HA -0.262 4.088 4.350 0.000 0.000 0.194 1079 E C 2.073 178.703 176.600 0.050 0.000 0.997 1079 E CA 2.149 58.555 56.400 0.009 0.000 0.801 1079 E CB -0.317 29.419 29.700 0.061 0.000 0.746 1079 E HN 0.685 nan 8.360 nan 0.000 0.450 1080 E N -0.222 119.997 120.200 0.032 0.000 2.107 1080 E HA -0.082 4.268 4.350 0.000 0.000 0.191 1080 E C 2.304 178.943 176.600 0.065 0.000 0.982 1080 E CA 0.873 57.297 56.400 0.039 0.000 0.809 1080 E CB -0.126 29.572 29.700 -0.003 0.000 0.756 1080 E HN 0.295 nan 8.360 nan 0.000 0.459 1081 L N 0.686 121.972 121.223 0.106 0.000 2.046 1081 L HA -0.201 4.139 4.340 0.000 0.000 0.208 1081 L C 2.579 179.553 176.870 0.173 0.000 1.077 1081 L CA 1.051 55.984 54.840 0.156 0.000 0.747 1081 L CB -0.438 41.786 42.059 0.275 0.000 0.896 1081 L HN 0.155 nan 8.230 nan 0.000 0.432 1082 A N -0.681 122.291 122.820 0.253 0.000 1.933 1082 A HA -0.246 4.074 4.320 0.000 0.000 0.218 1082 A C 2.199 179.849 177.584 0.109 0.000 1.175 1082 A CA 1.449 53.615 52.037 0.215 0.000 0.628 1082 A CB -0.439 18.682 19.000 0.202 0.000 0.814 1082 A HN 0.472 nan 8.150 nan 0.000 0.444 1083 Q N -0.657 119.195 119.800 0.087 0.000 2.170 1083 Q HA -0.062 4.278 4.340 0.000 0.000 0.203 1083 Q C 1.613 177.641 176.000 0.047 0.000 0.976 1083 Q CA 1.227 57.066 55.803 0.060 0.000 0.858 1083 Q CB -0.249 28.522 28.738 0.055 0.000 0.907 1083 Q HN 0.684 nan 8.270 nan 0.000 0.433 1084 L N -1.392 119.859 121.223 0.047 0.000 2.591 1084 L HA 0.136 4.476 4.340 0.000 0.000 0.228 1084 L C 1.152 178.032 176.870 0.017 0.000 1.133 1084 L CA 0.514 55.370 54.840 0.028 0.000 0.880 1084 L CB 0.300 42.374 42.059 0.025 0.000 1.033 1084 L HN 0.404 nan 8.230 nan 0.000 0.450 1085 G N -0.473 108.340 108.800 0.021 0.000 2.205 1085 G HA2 -0.170 3.790 3.960 0.000 0.000 0.180 1085 G HA3 -0.170 3.790 3.960 0.000 0.000 0.180 1085 G C 0.226 175.110 174.900 -0.026 0.000 1.004 1085 G CA -0.729 44.374 45.100 0.004 0.000 0.670 1085 G HN 0.046 nan 8.290 nan 0.000 0.496 1086 I N 1.282 121.822 120.570 -0.049 0.000 2.618 1086 I HA 0.286 4.456 4.170 0.000 0.000 0.284 1086 I C 1.316 177.335 176.117 -0.164 0.000 1.146 1086 I CA 0.310 61.490 61.300 -0.199 0.000 1.425 1086 I CB 0.943 38.707 38.000 -0.394 0.000 1.383 1086 I HN 0.106 nan 8.210 nan 0.000 0.562 1087 R N 2.954 123.334 120.500 -0.201 0.000 2.469 1087 R HA 0.200 4.540 4.340 0.000 0.000 0.250 1087 R C -0.194 176.070 176.300 -0.060 0.000 0.909 1087 R CA 0.202 56.272 56.100 -0.051 0.000 1.050 1087 R CB 0.660 30.953 30.300 -0.012 0.000 1.256 1087 R HN 0.533 nan 8.270 nan 0.000 0.550 1088 T N 1.115 115.505 114.554 -0.273 0.000 2.881 1088 T HA 0.568 4.918 4.350 0.000 0.000 0.290 1088 T C -1.118 173.374 174.700 -0.347 0.000 1.000 1088 T CA -0.294 61.719 62.100 -0.145 0.000 0.978 1088 T CB 1.314 70.126 68.868 -0.094 0.000 0.997 1088 T HN -0.144 nan 8.240 nan 0.000 0.443 1089 F N 2.799 122.748 119.950 -0.003 0.000 2.477 1089 F HA 0.556 5.083 4.527 0.000 0.000 0.335 1089 F C -0.260 175.538 175.800 -0.003 0.000 1.130 1089 F CA -0.999 56.999 58.000 -0.003 0.000 0.948 1089 F CB 1.308 40.302 39.000 -0.010 0.000 1.154 1089 F HN 0.187 nan 8.300 nan 0.000 0.439 1090 L N 4.221 125.523 121.223 0.132 0.000 2.298 1090 L HA 0.542 4.882 4.340 0.000 0.000 0.284 1090 L C -0.123 176.797 176.870 0.083 0.000 1.013 1090 L CA -0.760 54.129 54.840 0.082 0.000 0.824 1090 L CB 1.770 43.848 42.059 0.032 0.000 1.221 1090 L HN 0.570 nan 8.230 nan 0.000 0.418 1091 R N 3.317 123.860 120.500 0.073 0.000 2.297 1091 R HA 0.564 4.904 4.340 0.000 0.000 0.308 1091 R C -0.966 175.355 176.300 0.036 0.000 1.029 1091 R CA -0.434 55.701 56.100 0.057 0.000 0.929 1091 R CB 1.211 31.539 30.300 0.046 0.000 1.046 1091 R HN 0.536 nan 8.270 nan 0.000 0.461 1092 I N 3.737 124.326 120.570 0.032 0.000 2.418 1092 I HA 0.681 4.851 4.170 0.000 0.000 0.287 1092 I C -0.713 175.416 176.117 0.019 0.000 1.008 1092 I CA -0.148 61.165 61.300 0.021 0.000 1.104 1092 I CB 1.776 39.785 38.000 0.014 0.000 1.264 1092 I HN 0.749 nan 8.210 nan 0.000 0.438 1093 G N 4.027 112.838 108.800 0.018 0.000 2.798 1093 G HA2 0.696 4.656 3.960 0.000 0.000 0.286 1093 G HA3 0.696 4.656 3.960 0.000 0.000 0.286 1093 G C -1.130 173.780 174.900 0.016 0.000 1.389 1093 G CA -0.316 44.794 45.100 0.017 0.000 0.894 1093 G HN 0.671 nan 8.290 nan 0.000 0.488 1094 T N -2.714 111.850 114.554 0.018 0.000 2.918 1094 T HA 0.751 5.101 4.350 0.000 0.000 0.286 1094 T C -0.329 174.389 174.700 0.029 0.000 1.026 1094 T CA -0.575 61.537 62.100 0.020 0.000 1.031 1094 T CB 2.056 70.935 68.868 0.018 0.000 1.046 1094 T HN 0.908 nan 8.240 nan 0.000 0.479 1095 T N -0.121 114.449 114.554 0.027 0.000 2.821 1095 T HA 0.679 5.029 4.350 0.000 0.000 0.306 1095 T C -0.654 174.059 174.700 0.021 0.000 1.313 1095 T CA -0.415 61.702 62.100 0.028 0.000 1.012 1095 T CB 1.390 70.267 68.868 0.016 0.000 1.298 1095 T HN 1.177 nan 8.240 nan 0.000 0.502 1096 G N 1.389 110.202 108.800 0.022 0.000 2.422 1096 G HA2 0.667 4.627 3.960 0.000 0.000 0.317 1096 G HA3 0.667 4.627 3.960 0.000 0.000 0.317 1096 G C -0.057 174.842 174.900 -0.003 0.000 1.210 1096 G CA -0.207 44.898 45.100 0.010 0.000 0.930 1096 G HN 0.982 nan 8.290 nan 0.000 0.468 1097 A N 2.055 124.852 122.820 -0.039 0.000 2.351 1097 A HA 0.559 4.879 4.320 0.000 0.000 0.257 1097 A C 1.084 178.627 177.584 -0.068 0.000 1.087 1097 A CA -0.376 51.608 52.037 -0.087 0.000 0.798 1097 A CB 0.252 19.167 19.000 -0.142 0.000 1.033 1097 A HN 1.291 nan 8.150 nan 0.000 0.488 1098 I N -2.363 118.148 120.570 -0.099 0.000 4.147 1098 I HA 0.250 4.420 4.170 0.000 0.000 0.329 1098 I C -0.284 175.790 176.117 -0.072 0.000 1.424 1098 I CA -0.328 60.936 61.300 -0.060 0.000 1.127 1098 I CB 0.190 38.150 38.000 -0.068 0.000 1.128 1098 I HN 0.324 nan 8.210 nan 0.000 0.417 1099 Q N 2.882 122.596 119.800 -0.144 0.000 2.256 1099 Q HA 0.383 4.723 4.340 0.000 0.000 0.257 1099 Q C -1.825 174.068 176.000 -0.178 0.000 0.936 1099 Q CA -2.041 53.670 55.803 -0.154 0.000 0.903 1099 Q CB 1.972 30.541 28.738 -0.283 0.000 1.263 1099 Q HN 0.049 nan 8.270 nan 0.000 0.440 1100 P HA -0.162 nan 4.420 nan 0.000 0.222 1100 P C 0.804 178.090 177.300 -0.023 0.000 1.147 1100 P CA 1.415 64.503 63.100 -0.021 0.000 0.790 1100 P CB 0.117 31.839 31.700 0.036 0.000 0.780 1101 H N -1.097 117.946 119.070 -0.046 0.000 2.548 1101 H HA 0.191 4.747 4.556 0.000 0.000 0.268 1101 H C 0.648 175.935 175.328 -0.067 0.000 0.975 1101 H CA -0.190 55.840 56.048 -0.031 0.000 1.195 1101 H CB -0.646 29.113 29.762 -0.004 0.000 1.397 1101 H HN 0.130 nan 8.280 nan 0.000 0.572 1102 I N 2.753 122.969 120.570 -0.590 0.000 2.325 1102 I HA 0.099 4.269 4.170 0.000 0.000 0.291 1102 I C -0.342 175.663 176.117 -0.187 0.000 1.019 1102 I CA -0.272 60.726 61.300 -0.503 0.000 1.302 1102 I CB 0.875 38.467 38.000 -0.680 0.000 1.401 1102 I HN 0.128 nan 8.210 nan 0.000 0.485 1103 N N 4.205 122.875 118.700 -0.050 0.000 2.466 1103 N HA 0.378 5.118 4.740 0.000 0.000 0.294 1103 N C -0.857 174.646 175.510 -0.011 0.000 1.129 1103 N CA -0.848 52.192 53.050 -0.016 0.000 0.931 1103 N CB 1.861 40.358 38.487 0.018 0.000 1.193 1103 N HN 0.221 nan 8.380 nan 0.000 0.500 1104 V N 1.453 121.357 119.914 -0.016 0.000 2.509 1104 V HA 0.184 4.304 4.120 0.000 0.000 0.297 1104 V C 1.441 177.524 176.094 -0.019 0.000 1.014 1104 V CA 1.341 63.632 62.300 -0.016 0.000 1.127 1104 V CB -0.292 31.522 31.823 -0.016 0.000 0.925 1104 V HN 1.115 nan 8.190 nan 0.000 0.480 1105 G N 3.656 112.441 108.800 -0.024 0.000 2.278 1105 G HA2 -0.169 3.791 3.960 0.000 0.000 0.210 1105 G HA3 -0.169 3.791 3.960 0.000 0.000 0.210 1105 G C -0.096 174.798 174.900 -0.010 0.000 1.000 1105 G CA -0.066 45.004 45.100 -0.051 0.000 0.635 1105 G HN 0.671 nan 8.290 nan 0.000 0.495 1106 D N 0.238 120.662 120.400 0.040 0.000 2.357 1106 D HA 0.512 5.152 4.640 0.000 0.000 0.242 1106 D C 0.408 176.767 176.300 0.097 0.000 1.153 1106 D CA 0.081 54.141 54.000 0.101 0.000 0.918 1106 D CB 1.739 42.658 40.800 0.197 0.000 1.181 1106 D HN 0.221 nan 8.370 nan 0.000 0.435 1107 V N 1.854 121.835 119.914 0.112 0.000 2.459 1107 V HA 0.362 4.482 4.120 0.000 0.000 0.295 1107 V C -0.163 175.990 176.094 0.098 0.000 1.029 1107 V CA -0.740 61.612 62.300 0.086 0.000 0.874 1107 V CB 1.333 33.199 31.823 0.071 0.000 0.985 1107 V HN 0.283 nan 8.190 nan 0.000 0.438 1108 L N 5.329 126.596 121.223 0.074 0.000 2.305 1108 L HA 0.624 4.964 4.340 0.000 0.000 0.284 1108 L C -0.682 176.212 176.870 0.041 0.000 1.013 1108 L CA -0.789 54.094 54.840 0.071 0.000 0.819 1108 L CB 1.912 43.997 42.059 0.044 0.000 1.227 1108 L HN 0.319 nan 8.230 nan 0.000 0.417 1109 V N 1.951 121.888 119.914 0.038 0.000 2.370 1109 V HA 0.291 4.411 4.120 0.000 0.000 0.279 1109 V C 0.334 176.439 176.094 0.018 0.000 1.029 1109 V CA -0.359 61.952 62.300 0.018 0.000 0.870 1109 V CB 1.660 33.485 31.823 0.004 0.000 0.984 1109 V HN 0.728 nan 8.190 nan 0.000 0.451 1110 T N 3.611 118.171 114.554 0.010 0.000 2.743 1110 T HA 0.209 4.559 4.350 0.000 0.000 0.293 1110 T C 1.329 176.035 174.700 0.010 0.000 0.945 1110 T CA 0.181 62.284 62.100 0.006 0.000 1.030 1110 T CB 1.250 70.116 68.868 -0.002 0.000 0.912 1110 T HN 0.967 nan 8.240 nan 0.000 0.483 1111 T N 0.831 115.394 114.554 0.014 0.000 2.937 1111 T HA 0.465 4.815 4.350 0.000 0.000 0.260 1111 T C 0.738 175.450 174.700 0.020 0.000 1.051 1111 T CA 0.268 62.383 62.100 0.025 0.000 1.141 1111 T CB 0.173 69.062 68.868 0.035 0.000 0.879 1111 T HN 0.731 nan 8.240 nan 0.000 0.459 1112 A N 0.041 122.864 122.820 0.004 0.000 2.610 1112 A HA 0.691 5.011 4.320 0.000 0.000 0.291 1112 A C -1.007 176.562 177.584 -0.026 0.000 1.086 1112 A CA -0.833 51.202 52.037 -0.004 0.000 0.677 1112 A CB 1.405 20.401 19.000 -0.007 0.000 1.278 1112 A HN 0.195 nan 8.150 nan 0.000 0.414 1113 S N -0.131 115.552 115.700 -0.028 0.000 2.503 1113 S HA 0.565 5.035 4.470 0.000 0.000 0.301 1113 S C -0.277 174.273 174.600 -0.084 0.000 1.087 1113 S CA -0.537 57.626 58.200 -0.061 0.000 1.042 1113 S CB 1.610 64.785 63.200 -0.042 0.000 1.043 1113 S HN 0.859 nan 8.310 nan 0.000 0.489 1114 V N 3.604 123.414 119.914 -0.173 0.000 2.485 1114 V HA 0.138 4.258 4.120 0.000 0.000 0.287 1114 V C 0.654 176.659 176.094 -0.147 0.000 1.022 1114 V CA 0.127 62.283 62.300 -0.239 0.000 1.067 1114 V CB -0.273 31.203 31.823 -0.579 0.000 0.967 1114 V HN 0.697 nan 8.190 nan 0.000 0.479 1115 R N 5.339 125.809 120.500 -0.048 0.000 2.608 1115 R HA 0.334 4.674 4.340 0.000 0.000 0.277 1115 R C 0.000 176.344 176.300 0.073 0.000 1.341 1115 R CA -0.158 55.958 56.100 0.026 0.000 1.199 1115 R CB 0.095 30.437 30.300 0.070 0.000 1.156 1115 R HN 0.676 nan 8.270 nan 0.000 0.558 1116 L N 2.291 123.561 121.223 0.078 0.000 2.912 1116 L HA 0.142 4.482 4.340 0.000 0.000 0.240 1116 L C 0.200 177.170 176.870 0.166 0.000 1.262 1116 L CA -0.258 54.699 54.840 0.196 0.000 1.058 1116 L CB -0.653 41.561 42.059 0.257 0.000 1.383 1116 L HN 0.508 nan 8.230 nan 0.000 0.512 1117 D N -1.387 119.083 120.400 0.117 0.000 2.525 1117 D HA 0.305 4.945 4.640 0.000 0.000 0.249 1117 D C 0.782 177.138 176.300 0.092 0.000 1.072 1117 D CA -0.389 53.662 54.000 0.086 0.000 1.067 1117 D CB 1.812 42.645 40.800 0.055 0.000 1.282 1117 D HN -0.074 nan 8.370 nan 0.000 0.587 1118 G N -1.052 107.782 108.800 0.057 0.000 2.673 1118 G HA2 0.211 4.171 3.960 0.000 0.000 0.208 1118 G HA3 0.211 4.171 3.960 0.000 0.000 0.208 1118 G C 1.297 176.190 174.900 -0.011 0.000 1.128 1118 G CA 0.617 45.749 45.100 0.053 0.000 0.805 1118 G HN 0.608 nan 8.290 nan 0.000 0.526 1119 A N 1.734 124.506 122.820 -0.081 0.000 1.930 1119 A HA 0.009 4.329 4.320 0.000 0.000 0.217 1119 A C 2.687 180.341 177.584 0.116 0.000 1.175 1119 A CA 2.335 54.272 52.037 -0.167 0.000 0.627 1119 A CB -0.686 18.282 19.000 -0.053 0.000 0.815 1119 A HN 0.670 nan 8.150 nan 0.000 0.443 1120 S N 0.453 116.254 115.700 0.169 0.000 2.383 1120 S HA -0.148 4.322 4.470 0.000 0.000 0.229 1120 S C 1.748 176.503 174.600 0.259 0.000 1.030 1120 S CA 1.518 59.868 58.200 0.250 0.000 1.002 1120 S CB -0.855 62.434 63.200 0.149 0.000 0.829 1120 S HN 0.447 nan 8.310 nan 0.000 0.467 1121 L N 0.933 122.282 121.223 0.210 0.000 2.349 1121 L HA -0.084 4.256 4.340 0.000 0.000 0.220 1121 L C 2.403 179.364 176.870 0.152 0.000 1.130 1121 L CA 1.294 56.242 54.840 0.180 0.000 0.791 1121 L CB -0.797 41.367 42.059 0.175 0.000 0.918 1121 L HN 0.519 nan 8.230 nan 0.000 0.444 1122 H N -1.963 117.047 119.070 -0.101 0.000 2.551 1122 H HA 0.016 4.572 4.556 0.000 0.000 0.266 1122 H C 1.288 176.245 175.328 -0.618 0.000 0.977 1122 H CA 0.501 56.334 56.048 -0.359 0.000 1.163 1122 H CB 0.394 29.872 29.762 -0.473 0.000 1.381 1122 H HN 0.348 nan 8.280 nan 0.000 0.581 1123 F N -0.260 119.712 119.950 0.037 0.000 2.667 1123 F HA 0.434 4.961 4.527 -0.000 0.000 0.288 1123 F C 0.847 176.552 175.800 -0.159 0.000 1.086 1123 F CA 0.009 57.970 58.000 -0.065 0.000 1.297 1123 F CB 1.015 39.961 39.000 -0.089 0.000 1.059 1123 F HN -0.040 nan 8.300 nan 0.000 0.624 1124 A N 0.317 123.151 122.820 0.023 0.000 2.589 1124 A HA 0.635 4.955 4.320 0.000 0.000 0.296 1124 A C -2.800 174.798 177.584 0.024 0.000 1.062 1124 A CA -1.401 50.570 52.037 -0.111 0.000 0.686 1124 A CB 0.673 19.363 19.000 -0.518 0.000 1.282 1124 A HN -0.183 nan 8.150 nan 0.000 0.404 1125 P HA 0.145 nan 4.420 nan 0.000 0.273 1125 P C 0.858 178.240 177.300 0.137 0.000 1.250 1125 P CA -0.344 62.806 63.100 0.083 0.000 0.793 1125 P CB 0.630 32.374 31.700 0.073 0.000 1.011 1126 L N 1.207 122.498 121.223 0.114 0.000 2.127 1126 L HA -0.186 4.154 4.340 0.000 0.000 0.211 1126 L C 2.198 179.150 176.870 0.137 0.000 1.089 1126 L CA 1.848 56.762 54.840 0.123 0.000 0.757 1126 L CB -1.393 40.724 42.059 0.098 0.000 0.899 1126 L HN 0.449 nan 8.230 nan 0.000 0.434 1127 E N -1.189 119.090 120.200 0.132 0.000 2.409 1127 E HA -0.242 4.108 4.350 0.000 0.000 0.198 1127 E C 0.722 177.402 176.600 0.134 0.000 1.024 1127 E CA 0.105 56.572 56.400 0.111 0.000 0.861 1127 E CB -0.716 29.038 29.700 0.091 0.000 0.788 1127 E HN 0.436 nan 8.360 nan 0.000 0.521 1128 F N 4.195 124.169 119.950 0.040 0.000 2.427 1128 F HA 0.235 4.762 4.527 -0.000 0.000 0.352 1128 F C -2.048 173.772 175.800 0.034 0.000 1.100 1128 F CA -2.733 55.289 58.000 0.038 0.000 1.191 1128 F CB 0.825 39.853 39.000 0.047 0.000 1.128 1128 F HN -0.184 nan 8.300 nan 0.000 0.533 1129 P HA 0.111 nan 4.420 nan 0.000 0.276 1129 P C -1.017 176.300 177.300 0.028 0.000 1.243 1129 P CA -0.303 62.714 63.100 -0.139 0.000 0.768 1129 P CB 1.216 32.766 31.700 -0.251 0.000 0.856 1130 A N 4.254 127.131 122.820 0.095 0.000 3.052 1130 A HA 0.188 4.508 4.320 0.000 0.000 0.266 1130 A C 0.424 178.039 177.584 0.053 0.000 1.855 1130 A CA -0.230 51.872 52.037 0.108 0.000 1.473 1130 A CB -1.087 17.956 19.000 0.071 0.000 1.038 1130 A HN 0.482 nan 8.150 nan 0.000 0.619 1131 V N 1.601 121.544 119.914 0.048 0.000 2.481 1131 V HA 0.646 4.766 4.120 0.000 0.000 0.286 1131 V C 0.693 176.817 176.094 0.050 0.000 1.042 1131 V CA -0.172 62.143 62.300 0.025 0.000 0.928 1131 V CB 1.238 33.052 31.823 -0.015 0.000 0.986 1131 V HN 0.864 nan 8.190 nan 0.000 0.462 1132 A N 4.365 127.213 122.820 0.046 0.000 2.332 1132 A HA 0.377 4.697 4.320 0.000 0.000 0.258 1132 A C 0.089 177.720 177.584 0.077 0.000 1.087 1132 A CA -0.211 51.858 52.037 0.053 0.000 0.802 1132 A CB 0.159 19.181 19.000 0.038 0.000 1.042 1132 A HN 1.035 nan 8.150 nan 0.000 0.489 1133 D N 0.057 120.504 120.400 0.080 0.000 2.414 1133 D HA 0.114 4.754 4.640 0.000 0.000 0.242 1133 D C 0.693 177.066 176.300 0.121 0.000 1.129 1133 D CA 0.019 54.083 54.000 0.106 0.000 0.885 1133 D CB 0.178 41.031 40.800 0.089 0.000 1.198 1133 D HN 0.407 nan 8.370 nan 0.000 0.437 1134 F N 2.608 122.568 119.950 0.016 0.000 2.134 1134 F HA -0.089 4.438 4.527 0.000 0.000 0.299 1134 F C 1.883 177.689 175.800 0.011 0.000 1.097 1134 F CA 1.337 59.343 58.000 0.010 0.000 1.264 1134 F CB 0.123 39.127 39.000 0.007 0.000 1.001 1134 F HN 0.534 nan 8.300 nan 0.000 0.479 1135 E N -0.418 119.770 120.200 -0.020 0.000 2.051 1135 E HA -0.235 4.115 4.350 0.000 0.000 0.192 1135 E C 2.336 178.848 176.600 -0.146 0.000 0.991 1135 E CA 1.603 57.929 56.400 -0.123 0.000 0.799 1135 E CB -0.467 29.240 29.700 0.012 0.000 0.748 1135 E HN 0.453 nan 8.360 nan 0.000 0.449 1136 C N 0.416 119.675 119.300 -0.069 0.000 2.413 1136 C HA -0.145 4.315 4.460 0.000 0.000 0.276 1136 C C 2.866 177.801 174.990 -0.090 0.000 1.236 1136 C CA 1.277 60.263 59.018 -0.054 0.000 1.735 1136 C CB -1.063 26.676 27.740 -0.002 0.000 2.031 1136 C HN 0.522 nan 8.230 nan 0.000 0.474 1137 T N 0.545 115.031 114.554 -0.113 0.000 2.684 1137 T HA -0.184 4.166 4.350 0.000 0.000 0.267 1137 T C 1.782 176.366 174.700 -0.194 0.000 1.036 1137 T CA 2.248 64.273 62.100 -0.125 0.000 1.148 1137 T CB -0.579 68.228 68.868 -0.101 0.000 0.863 1137 T HN 0.612 nan 8.240 nan 0.000 0.436 1138 T N 2.018 116.362 114.554 -0.351 0.000 2.652 1138 T HA -0.082 4.268 4.350 0.000 0.000 0.267 1138 T C 2.402 176.988 174.700 -0.191 0.000 1.039 1138 T CA 1.320 63.209 62.100 -0.351 0.000 1.153 1138 T CB -0.669 67.871 68.868 -0.546 0.000 0.863 1138 T HN 0.447 nan 8.240 nan 0.000 0.428 1139 A N 0.996 123.722 122.820 -0.157 0.000 1.908 1139 A HA -0.044 4.276 4.320 0.000 0.000 0.218 1139 A C 2.331 179.869 177.584 -0.077 0.000 1.181 1139 A CA 1.359 53.339 52.037 -0.097 0.000 0.627 1139 A CB -0.896 18.059 19.000 -0.075 0.000 0.818 1139 A HN 0.480 nan 8.150 nan 0.000 0.445 1140 L N -0.835 120.342 121.223 -0.076 0.000 2.027 1140 L HA -0.152 4.188 4.340 0.000 0.000 0.206 1140 L C 2.562 179.400 176.870 -0.054 0.000 1.074 1140 L CA 1.130 55.938 54.840 -0.054 0.000 0.745 1140 L CB -0.492 41.543 42.059 -0.041 0.000 0.898 1140 L HN 0.252 nan 8.230 nan 0.000 0.433 1141 V N -0.275 119.598 119.914 -0.068 0.000 2.343 1141 V HA -0.274 3.846 4.120 0.000 0.000 0.247 1141 V C 2.344 178.404 176.094 -0.058 0.000 1.051 1141 V CA 1.792 64.057 62.300 -0.059 0.000 1.036 1141 V CB -0.432 31.351 31.823 -0.066 0.000 0.654 1141 V HN 0.455 nan 8.190 nan 0.000 0.451 1142 E N -0.066 120.094 120.200 -0.067 0.000 2.152 1142 E HA -0.115 4.235 4.350 0.000 0.000 0.192 1142 E C 2.321 178.890 176.600 -0.052 0.000 0.983 1142 E CA 1.089 57.454 56.400 -0.058 0.000 0.818 1142 E CB -0.246 29.417 29.700 -0.061 0.000 0.758 1142 E HN 0.600 nan 8.360 nan 0.000 0.467 1143 A N 1.579 124.367 122.820 -0.053 0.000 1.898 1143 A HA -0.096 4.224 4.320 0.000 0.000 0.216 1143 A C 2.402 179.951 177.584 -0.058 0.000 1.181 1143 A CA 1.568 53.574 52.037 -0.052 0.000 0.620 1143 A CB -0.583 18.388 19.000 -0.048 0.000 0.819 1143 A HN 0.285 nan 8.150 nan 0.000 0.442 1144 A N -0.251 122.537 122.820 -0.053 0.000 1.883 1144 A HA -0.210 4.110 4.320 0.000 0.000 0.217 1144 A C 2.101 179.650 177.584 -0.058 0.000 1.186 1144 A CA 2.291 54.296 52.037 -0.054 0.000 0.624 1144 A CB -0.467 18.510 19.000 -0.038 0.000 0.822 1144 A HN 0.468 nan 8.150 nan 0.000 0.444 1145 K N 0.153 120.522 120.400 -0.051 0.000 2.097 1145 K HA -0.130 4.190 4.320 0.000 0.000 0.206 1145 K C 2.361 178.932 176.600 -0.048 0.000 1.049 1145 K CA 1.624 57.883 56.287 -0.046 0.000 0.933 1145 K CB -0.223 32.253 32.500 -0.040 0.000 0.717 1145 K HN 0.614 nan 8.250 nan 0.000 0.442 1146 S N 0.274 115.943 115.700 -0.052 0.000 2.453 1146 S HA -0.109 4.361 4.470 0.000 0.000 0.231 1146 S C 1.720 176.282 174.600 -0.063 0.000 1.005 1146 S CA 1.044 59.214 58.200 -0.051 0.000 0.949 1146 S CB -0.414 62.758 63.200 -0.047 0.000 0.774 1146 S HN 0.432 nan 8.310 nan 0.000 0.510 1147 I N -2.675 117.842 120.570 -0.087 0.000 4.018 1147 I HA 0.608 4.778 4.170 0.000 0.000 0.337 1147 I C 1.278 177.315 176.117 -0.132 0.000 1.327 1147 I CA 0.334 61.559 61.300 -0.125 0.000 1.100 1147 I CB 0.088 37.979 38.000 -0.182 0.000 1.025 1147 I HN 0.274 nan 8.210 nan 0.000 0.396 1148 G N 1.343 110.091 108.800 -0.087 0.000 2.136 1148 G HA2 -0.179 3.781 3.960 0.000 0.000 0.242 1148 G HA3 -0.179 3.781 3.960 0.000 0.000 0.242 1148 G C 0.424 175.310 174.900 -0.023 0.000 0.989 1148 G CA 0.007 45.077 45.100 -0.050 0.000 0.682 1148 G HN 0.984 nan 8.290 nan 0.000 0.522 1149 A N 0.235 123.033 122.820 -0.036 0.000 2.407 1149 A HA 0.719 5.039 4.320 0.000 0.000 0.248 1149 A C 1.047 178.646 177.584 0.025 0.000 1.082 1149 A CA 1.009 53.083 52.037 0.061 0.000 0.785 1149 A CB 0.340 19.400 19.000 0.101 0.000 1.020 1149 A HN 1.884 nan 8.150 nan 0.000 0.489 1150 T N 0.544 115.119 114.554 0.035 0.000 2.761 1150 T HA 0.515 4.865 4.350 0.000 0.000 0.296 1150 T C 0.013 174.654 174.700 -0.099 0.000 0.934 1150 T CA 0.006 62.081 62.100 -0.042 0.000 1.091 1150 T CB 0.028 68.884 68.868 -0.021 0.000 0.896 1150 T HN 0.542 nan 8.240 nan 0.000 0.515 1151 T N 4.462 118.888 114.554 -0.213 0.000 2.876 1151 T HA 0.445 4.795 4.350 0.000 0.000 0.289 1151 T C -0.876 173.595 174.700 -0.382 0.000 1.014 1151 T CA -0.757 61.234 62.100 -0.181 0.000 0.986 1151 T CB 0.982 69.799 68.868 -0.084 0.000 1.021 1151 T HN 0.734 nan 8.240 nan 0.000 0.458 1152 H N 0.844 119.929 119.070 0.025 0.000 2.538 1152 H HA 0.587 5.143 4.556 -0.000 0.000 0.353 1152 H C -0.996 174.345 175.328 0.021 0.000 1.109 1152 H CA -0.595 55.474 56.048 0.035 0.000 1.192 1152 H CB 1.904 31.689 29.762 0.038 0.000 1.555 1152 H HN 0.249 nan 8.280 nan 0.000 0.518 1153 V N 2.191 122.179 119.914 0.123 0.000 2.409 1153 V HA 0.688 4.808 4.120 0.000 0.000 0.291 1153 V C 0.505 176.642 176.094 0.072 0.000 1.020 1153 V CA -0.233 62.109 62.300 0.070 0.000 0.848 1153 V CB 1.295 33.142 31.823 0.039 0.000 0.990 1153 V HN 1.111 nan 8.190 nan 0.000 0.430 1154 G N 3.246 112.076 108.800 0.050 0.000 2.360 1154 G HA2 0.391 4.351 3.960 0.000 0.000 0.276 1154 G HA3 0.391 4.351 3.960 0.000 0.000 0.276 1154 G C -1.466 173.440 174.900 0.009 0.000 1.256 1154 G CA -0.411 44.711 45.100 0.036 0.000 0.890 1154 G HN 0.505 nan 8.290 nan 0.000 0.486 1155 V N 0.785 120.695 119.914 -0.006 0.000 2.509 1155 V HA 0.649 4.769 4.120 0.000 0.000 0.284 1155 V C 0.295 176.342 176.094 -0.078 0.000 1.047 1155 V CA -0.100 62.177 62.300 -0.039 0.000 0.952 1155 V CB 1.326 33.125 31.823 -0.040 0.000 0.988 1155 V HN 0.762 nan 8.190 nan 0.000 0.469 1156 T N 3.566 118.061 114.554 -0.099 0.000 2.856 1156 T HA 0.661 5.011 4.350 0.000 0.000 0.283 1156 T C -0.087 174.490 174.700 -0.204 0.000 1.008 1156 T CA -0.279 61.741 62.100 -0.134 0.000 0.997 1156 T CB 1.636 70.457 68.868 -0.078 0.000 0.992 1156 T HN 0.916 nan 8.240 nan 0.000 0.454 1157 A N 2.182 124.822 122.820 -0.299 0.000 2.276 1157 A HA 0.640 4.960 4.320 0.000 0.000 0.300 1157 A C 0.283 177.807 177.584 -0.100 0.000 1.235 1157 A CA -0.472 51.345 52.037 -0.366 0.000 0.867 1157 A CB 0.501 19.077 19.000 -0.707 0.000 1.137 1157 A HN 0.629 nan 8.150 nan 0.000 0.527 1158 S N 1.951 117.607 115.700 -0.072 0.000 2.520 1158 S HA 0.522 4.992 4.470 0.000 0.000 0.324 1158 S C -0.175 174.440 174.600 0.024 0.000 1.069 1158 S CA -0.308 57.890 58.200 -0.002 0.000 1.121 1158 S CB 0.306 63.496 63.200 -0.016 0.000 0.971 1158 S HN 1.079 nan 8.310 nan 0.000 0.463 1159 S N 3.386 119.103 115.700 0.029 0.000 2.472 1159 S HA 0.373 4.843 4.470 0.000 0.000 0.303 1159 S C 0.452 175.038 174.600 -0.023 0.000 1.099 1159 S CA -0.596 57.599 58.200 -0.007 0.000 1.077 1159 S CB 1.245 64.374 63.200 -0.118 0.000 1.031 1159 S HN 0.659 nan 8.310 nan 0.000 0.487 1160 D N 2.143 122.538 120.400 -0.008 0.000 2.350 1160 D HA 0.079 4.718 4.640 0.000 0.000 0.216 1160 D C 0.873 177.161 176.300 -0.020 0.000 0.968 1160 D CA 1.011 55.011 54.000 -0.001 0.000 0.894 1160 D CB 0.100 40.917 40.800 0.027 0.000 0.909 1160 D HN 0.748 nan 8.370 nan 0.000 0.520 1161 T N -3.935 110.572 114.554 -0.079 0.000 2.916 1161 T HA 0.306 4.656 4.350 0.000 0.000 0.292 1161 T C 0.507 175.154 174.700 -0.088 0.000 1.055 1161 T CA -0.912 61.157 62.100 -0.052 0.000 1.009 1161 T CB 1.310 70.138 68.868 -0.067 0.000 1.118 1161 T HN -0.108 nan 8.240 nan 0.000 0.497 1162 F N -0.112 119.717 119.950 -0.201 0.000 2.473 1162 F HA 0.237 4.764 4.527 0.000 0.000 0.294 1162 F C 0.954 176.443 175.800 -0.520 0.000 1.103 1162 F CA 0.552 58.322 58.000 -0.384 0.000 1.442 1162 F CB -0.038 38.682 39.000 -0.467 0.000 1.097 1162 F HN 0.676 nan 8.300 nan 0.000 0.547 1163 Y N 0.743 120.994 120.300 -0.082 0.000 2.344 1163 Y HA 0.163 4.713 4.550 -0.000 0.000 0.261 1163 Y C -0.460 175.261 175.900 -0.298 0.000 1.080 1163 Y CA 0.467 58.475 58.100 -0.153 0.000 1.151 1163 Y CB -1.835 36.629 38.460 0.008 0.000 1.059 1163 Y HN -0.224 nan 8.280 nan 0.000 0.490 1164 P HA -0.096 nan 4.420 nan 0.000 0.217 1164 P C 1.471 178.492 177.300 -0.464 0.000 1.150 1164 P CA 2.202 65.161 63.100 -0.236 0.000 0.832 1164 P CB -0.230 31.389 31.700 -0.135 0.000 0.787 1165 G N -0.191 108.223 108.800 -0.643 0.000 2.509 1165 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 1165 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 1165 G C 1.298 175.771 174.900 -0.711 0.000 1.124 1165 G CA 0.267 44.729 45.100 -1.062 0.000 0.776 1165 G HN 0.376 nan 8.290 nan 0.000 0.547 1166 Q N -0.494 118.867 119.800 -0.730 0.000 2.189 1166 Q HA 0.219 4.559 4.340 0.000 0.000 0.221 1166 Q C -0.084 175.572 176.000 -0.574 0.000 0.848 1166 Q CA -0.323 54.812 55.803 -1.114 0.000 1.007 1166 Q CB 0.452 28.398 28.738 -1.319 0.000 1.116 1166 Q HN 0.530 nan 8.270 nan 0.000 0.481 1167 E N 1.679 121.666 120.200 -0.355 0.000 2.199 1167 E HA -0.246 4.104 4.350 0.000 0.000 0.208 1167 E C -0.886 175.519 176.600 -0.326 0.000 1.310 1167 E CA 0.213 56.446 56.400 -0.279 0.000 0.709 1167 E CB -0.338 29.344 29.700 -0.030 0.000 1.127 1167 E HN 0.350 nan 8.360 nan 0.000 0.354 1168 R N 0.178 120.474 120.500 -0.339 0.000 2.265 1168 R HA 0.169 4.509 4.340 0.000 0.000 0.314 1168 R C 0.327 176.475 176.300 -0.254 0.000 1.053 1168 R CA -0.154 55.837 56.100 -0.181 0.000 0.931 1168 R CB 0.471 30.731 30.300 -0.066 0.000 1.024 1168 R HN 0.216 nan 8.270 nan 0.000 0.457 1169 Y N -0.355 119.974 120.300 0.047 0.000 2.478 1169 Y HA 0.013 4.563 4.550 -0.000 0.000 0.261 1169 Y C 0.765 176.692 175.900 0.045 0.000 1.127 1169 Y CA -0.020 58.104 58.100 0.041 0.000 1.288 1169 Y CB 0.414 38.888 38.460 0.024 0.000 1.084 1169 Y HN 0.500 nan 8.280 nan 0.000 0.530 1170 D N 1.522 122.036 120.400 0.190 0.000 2.558 1170 D HA 0.134 4.774 4.640 0.000 0.000 0.221 1170 D C -0.097 176.268 176.300 0.108 0.000 1.143 1170 D CA 0.190 54.275 54.000 0.141 0.000 1.010 1170 D CB -0.200 40.682 40.800 0.137 0.000 1.068 1170 D HN 0.253 nan 8.370 nan 0.000 0.511 1171 T N -1.635 112.951 114.554 0.053 0.000 2.778 1171 T HA 0.150 4.500 4.350 0.000 0.000 0.293 1171 T C 0.871 175.570 174.700 -0.000 0.000 1.144 1171 T CA -0.845 61.238 62.100 -0.028 0.000 1.010 1171 T CB 0.360 69.191 68.868 -0.062 0.000 1.325 1171 T HN 0.139 nan 8.240 nan 0.000 0.515 1172 Y N 1.437 121.669 120.300 -0.113 0.000 2.128 1172 Y HA -0.138 4.412 4.550 0.000 0.000 0.284 1172 Y C 2.691 178.571 175.900 -0.033 0.000 1.154 1172 Y CA 2.613 60.670 58.100 -0.071 0.000 1.149 1172 Y CB -0.211 38.197 38.460 -0.087 0.000 0.976 1172 Y HN 0.741 nan 8.280 nan 0.000 0.505 1173 S N -1.068 114.517 115.700 -0.193 0.000 2.458 1173 S HA 0.177 4.647 4.470 0.000 0.000 0.223 1173 S C 1.762 176.296 174.600 -0.111 0.000 1.019 1173 S CA 0.551 58.613 58.200 -0.229 0.000 0.937 1173 S CB -0.291 62.879 63.200 -0.051 0.000 0.788 1173 S HN 0.996 nan 8.310 nan 0.000 0.511 1174 G N 1.976 110.758 108.800 -0.029 0.000 2.153 1174 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 1174 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 1174 G C -0.038 174.959 174.900 0.162 0.000 0.994 1174 G CA 0.390 45.526 45.100 0.060 0.000 0.698 1174 G HN 1.020 nan 8.290 nan 0.000 0.521 1175 R N -1.537 119.031 120.500 0.113 0.000 2.740 1175 R HA 0.757 5.097 4.340 0.000 0.000 0.273 1175 R C -1.466 174.867 176.300 0.054 0.000 0.998 1175 R CA -0.882 55.314 56.100 0.160 0.000 0.900 1175 R CB 1.869 32.231 30.300 0.103 0.000 1.223 1175 R HN 0.299 nan 8.270 nan 0.000 0.466 1176 V N 2.664 122.628 119.914 0.083 0.000 2.540 1176 V HA 0.273 4.393 4.120 0.000 0.000 0.302 1176 V C 0.241 176.402 176.094 0.111 0.000 1.035 1176 V CA -1.020 61.279 62.300 -0.001 0.000 0.873 1176 V CB 1.664 33.368 31.823 -0.199 0.000 0.992 1176 V HN 0.677 nan 8.190 nan 0.000 0.428 1177 V N 5.946 125.943 119.914 0.138 0.000 2.843 1177 V HA -0.038 4.082 4.120 0.000 0.000 0.305 1177 V C 1.963 178.164 176.094 0.179 0.000 1.120 1177 V CA 0.897 63.302 62.300 0.174 0.000 1.254 1177 V CB 0.669 32.629 31.823 0.228 0.000 0.901 1177 V HN 0.993 nan 8.190 nan 0.000 0.503 1178 R N 3.692 124.271 120.500 0.133 0.000 2.134 1178 R HA -0.274 4.066 4.340 0.000 0.000 0.248 1178 R C 1.967 178.315 176.300 0.081 0.000 1.143 1178 R CA 2.793 58.952 56.100 0.098 0.000 0.957 1178 R CB -0.631 29.715 30.300 0.075 0.000 0.867 1178 R HN 1.008 nan 8.270 nan 0.000 0.441 1179 H N -0.863 118.191 119.070 -0.027 0.000 2.426 1179 H HA -0.148 4.408 4.556 -0.000 0.000 0.298 1179 H C 1.173 176.310 175.328 -0.318 0.000 1.107 1179 H CA 2.287 58.222 56.048 -0.187 0.000 1.298 1179 H CB -0.216 29.388 29.762 -0.263 0.000 1.377 1179 H HN 0.285 nan 8.280 nan 0.000 0.519 1180 F N -0.152 119.776 119.950 -0.037 0.000 2.695 1180 F HA 0.225 4.752 4.527 0.000 0.000 0.303 1180 F C 0.990 176.755 175.800 -0.058 0.000 1.091 1180 F CA -0.240 57.712 58.000 -0.080 0.000 1.300 1180 F CB 0.299 39.301 39.000 0.003 0.000 1.071 1180 F HN -0.145 nan 8.300 nan 0.000 0.578 1181 K N 0.500 120.963 120.400 0.104 0.000 2.447 1181 K HA 0.246 4.566 4.320 0.000 0.000 0.281 1181 K C 1.175 177.798 176.600 0.039 0.000 1.031 1181 K CA 0.905 57.264 56.287 0.120 0.000 1.019 1181 K CB 0.200 32.768 32.500 0.113 0.000 0.918 1181 K HN 0.350 nan 8.250 nan 0.000 0.476 1182 G N 2.174 111.018 108.800 0.074 0.000 2.168 1182 G HA2 -0.345 3.615 3.960 0.000 0.000 0.263 1182 G HA3 -0.345 3.615 3.960 0.000 0.000 0.263 1182 G C 0.811 175.643 174.900 -0.112 0.000 0.977 1182 G CA 0.932 46.027 45.100 -0.009 0.000 0.659 1182 G HN 0.729 nan 8.290 nan 0.000 0.533 1183 S N -0.824 114.811 115.700 -0.108 0.000 2.406 1183 S HA 0.061 4.531 4.470 0.000 0.000 0.228 1183 S C 2.252 176.618 174.600 -0.391 0.000 1.020 1183 S CA 1.582 59.580 58.200 -0.338 0.000 0.965 1183 S CB -0.230 62.915 63.200 -0.092 0.000 0.798 1183 S HN 0.726 nan 8.310 nan 0.000 0.488 1184 M N 1.588 121.204 119.600 0.026 0.000 2.132 1184 M HA -0.071 4.409 4.480 0.000 0.000 0.263 1184 M C 2.349 178.668 176.300 0.031 0.000 1.065 1184 M CA 2.035 57.449 55.300 0.190 0.000 1.122 1184 M CB -0.283 32.488 32.600 0.285 0.000 1.365 1184 M HN 0.491 nan 8.290 nan 0.000 0.411 1185 E N 0.023 120.210 120.200 -0.022 0.000 2.085 1185 E HA -0.247 4.103 4.350 0.000 0.000 0.194 1185 E C 1.857 178.399 176.600 -0.097 0.000 0.994 1185 E CA 1.471 57.848 56.400 -0.039 0.000 0.801 1185 E CB -0.049 29.629 29.700 -0.037 0.000 0.743 1185 E HN 0.561 nan 8.360 nan 0.000 0.453 1186 E N -0.211 119.844 120.200 -0.242 0.000 2.051 1186 E HA -0.189 4.161 4.350 0.000 0.000 0.192 1186 E C 1.882 178.379 176.600 -0.171 0.000 0.991 1186 E CA 1.359 57.573 56.400 -0.310 0.000 0.799 1186 E CB -0.313 29.051 29.700 -0.560 0.000 0.748 1186 E HN 0.506 nan 8.360 nan 0.000 0.449 1187 W N 1.253 122.544 121.300 -0.015 0.000 2.363 1187 W HA -0.178 4.482 4.660 -0.000 0.000 0.296 1187 W C 2.586 179.065 176.519 -0.067 0.000 1.212 1187 W CA 0.215 57.526 57.345 -0.056 0.000 1.260 1187 W CB -0.294 29.091 29.460 -0.125 0.000 1.131 1187 W HN 0.198 nan 8.180 nan 0.000 0.530 1188 Q N 0.538 120.421 119.800 0.137 0.000 2.061 1188 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 1188 Q C 2.467 178.502 176.000 0.059 0.000 0.984 1188 Q CA 2.321 58.164 55.803 0.068 0.000 0.846 1188 Q CB -0.509 28.253 28.738 0.041 0.000 0.902 1188 Q HN 0.294 nan 8.270 nan 0.000 0.421 1189 A N -0.183 122.661 122.820 0.039 0.000 2.015 1189 A HA -0.104 4.216 4.320 0.000 0.000 0.219 1189 A C 1.742 179.354 177.584 0.046 0.000 1.163 1189 A CA 1.064 53.118 52.037 0.028 0.000 0.646 1189 A CB -0.268 18.732 19.000 -0.000 0.000 0.806 1189 A HN 0.370 nan 8.150 nan 0.000 0.448 1190 M N -1.192 118.456 119.600 0.080 0.000 2.561 1190 M HA 0.179 4.659 4.480 0.000 0.000 0.238 1190 M C 1.274 177.624 176.300 0.084 0.000 1.131 1190 M CA 0.724 56.082 55.300 0.097 0.000 1.046 1190 M CB 0.278 32.978 32.600 0.168 0.000 1.532 1190 M HN 0.590 nan 8.290 nan 0.000 0.497 1191 G N 0.698 109.542 108.800 0.074 0.000 2.143 1191 G HA2 -0.205 3.755 3.960 0.000 0.000 0.249 1191 G HA3 -0.205 3.755 3.960 0.000 0.000 0.249 1191 G C 0.077 175.004 174.900 0.044 0.000 0.981 1191 G CA -0.204 44.934 45.100 0.063 0.000 0.665 1191 G HN 0.314 nan 8.290 nan 0.000 0.528 1192 V N 1.495 121.432 119.914 0.037 0.000 2.673 1192 V HA 0.197 4.317 4.120 0.000 0.000 0.303 1192 V C 1.861 177.911 176.094 -0.073 0.000 1.046 1192 V CA 1.158 63.437 62.300 -0.036 0.000 1.126 1192 V CB 1.246 33.025 31.823 -0.073 0.000 0.934 1192 V HN 0.403 nan 8.190 nan 0.000 0.487 1193 M N 3.137 122.678 119.600 -0.099 0.000 2.287 1193 M HA 0.098 4.578 4.480 0.000 0.000 0.266 1193 M C 0.648 176.850 176.300 -0.164 0.000 1.079 1193 M CA 1.069 56.295 55.300 -0.122 0.000 1.146 1193 M CB 0.022 32.566 32.600 -0.092 0.000 1.374 1193 M HN 0.964 nan 8.290 nan 0.000 0.435 1194 N N -1.773 116.809 118.700 -0.197 0.000 3.185 1194 N HA 0.158 4.898 4.740 0.000 0.000 0.238 1194 N C -1.986 173.379 175.510 -0.242 0.000 1.451 1194 N CA -0.681 52.262 53.050 -0.178 0.000 0.888 1194 N CB 1.211 39.645 38.487 -0.087 0.000 1.413 1194 N HN 0.021 nan 8.380 nan 0.000 0.511 1195 Y N -0.487 119.762 120.300 -0.086 0.000 2.429 1195 Y HA 0.468 5.018 4.550 -0.000 0.000 0.342 1195 Y C 0.177 176.024 175.900 -0.089 0.000 1.004 1195 Y CA -0.339 57.697 58.100 -0.107 0.000 1.075 1195 Y CB 1.820 40.200 38.460 -0.133 0.000 1.214 1195 Y HN 0.798 nan 8.280 nan 0.000 0.455 1196 E N 0.313 120.581 120.200 0.114 0.000 2.368 1196 E HA 0.455 4.805 4.350 0.000 0.000 0.257 1196 E C -1.051 175.574 176.600 0.041 0.000 1.022 1196 E CA -0.783 55.652 56.400 0.059 0.000 0.886 1196 E CB 1.140 30.862 29.700 0.036 0.000 1.740 1196 E HN 0.528 nan 8.360 nan 0.000 0.456 1197 M N -0.534 119.085 119.600 0.031 0.000 2.340 1197 M HA 0.342 4.822 4.480 0.000 0.000 0.345 1197 M C -0.151 176.158 176.300 0.015 0.000 1.008 1197 M CA 0.239 55.552 55.300 0.022 0.000 0.987 1197 M CB 0.648 33.266 32.600 0.030 0.000 1.598 1197 M HN 0.521 nan 8.290 nan 0.000 0.569 1198 E N -0.763 119.444 120.200 0.012 0.000 2.535 1198 E HA 0.063 4.413 4.350 0.000 0.000 0.216 1198 E C 1.810 178.406 176.600 -0.005 0.000 0.845 1198 E CA 0.552 56.955 56.400 0.004 0.000 1.306 1198 E CB 0.429 30.133 29.700 0.007 0.000 1.291 1198 E HN 0.301 nan 8.360 nan 0.000 0.635 1199 S N 0.873 116.571 115.700 -0.003 0.000 2.383 1199 S HA -0.078 4.392 4.470 0.000 0.000 0.227 1199 S C 2.256 176.849 174.600 -0.012 0.000 1.026 1199 S CA 0.916 59.111 58.200 -0.010 0.000 0.981 1199 S CB -0.309 62.887 63.200 -0.007 0.000 0.818 1199 S HN 0.221 nan 8.310 nan 0.000 0.472 1200 A N 1.803 124.621 122.820 -0.004 0.000 1.917 1200 A HA -0.102 4.218 4.320 0.000 0.000 0.219 1200 A C 2.445 180.034 177.584 0.009 0.000 1.182 1200 A CA 2.365 54.408 52.037 0.010 0.000 0.633 1200 A CB -1.754 17.257 19.000 0.019 0.000 0.819 1200 A HN 0.583 nan 8.150 nan 0.000 0.448 1201 T N -0.344 114.208 114.554 -0.004 0.000 2.770 1201 T HA -0.074 4.276 4.350 0.000 0.000 0.263 1201 T C 1.862 176.491 174.700 -0.118 0.000 1.039 1201 T CA 1.378 63.463 62.100 -0.025 0.000 1.142 1201 T CB -0.346 68.516 68.868 -0.009 0.000 0.868 1201 T HN 0.340 nan 8.240 nan 0.000 0.435 1202 L N 1.116 122.274 121.223 -0.109 0.000 1.994 1202 L HA 0.030 4.370 4.340 0.000 0.000 0.208 1202 L C 2.148 178.926 176.870 -0.154 0.000 1.071 1202 L CA 1.701 56.441 54.840 -0.166 0.000 0.745 1202 L CB -0.691 41.305 42.059 -0.104 0.000 0.892 1202 L HN 0.237 nan 8.230 nan 0.000 0.431 1203 L N -1.319 119.863 121.223 -0.068 0.000 2.093 1203 L HA -0.167 4.173 4.340 0.000 0.000 0.208 1203 L C 2.328 179.200 176.870 0.003 0.000 1.085 1203 L CA 1.588 56.417 54.840 -0.019 0.000 0.755 1203 L CB -1.093 40.975 42.059 0.016 0.000 0.904 1203 L HN 0.297 nan 8.230 nan 0.000 0.435 1204 T N 0.479 115.032 114.554 -0.003 0.000 2.777 1204 T HA -0.188 4.162 4.350 0.000 0.000 0.266 1204 T C 1.863 176.479 174.700 -0.140 0.000 1.040 1204 T CA 1.792 63.914 62.100 0.037 0.000 1.141 1204 T CB -0.181 68.733 68.868 0.076 0.000 0.868 1204 T HN 0.437 nan 8.240 nan 0.000 0.444 1205 M N 0.161 119.546 119.600 -0.359 0.000 2.254 1205 M HA 0.013 4.493 4.480 0.000 0.000 0.265 1205 M C 2.193 178.234 176.300 -0.431 0.000 1.066 1205 M CA 1.428 56.284 55.300 -0.740 0.000 1.123 1205 M CB -0.965 30.726 32.600 -1.516 0.000 1.388 1205 M HN 0.169 nan 8.290 nan 0.000 0.425 1206 C N 1.491 120.620 119.300 -0.286 0.000 2.476 1206 C HA 0.161 4.621 4.460 0.000 0.000 0.278 1206 C C 3.285 178.259 174.990 -0.027 0.000 1.274 1206 C CA 0.966 59.894 59.018 -0.151 0.000 1.713 1206 C CB -1.202 26.474 27.740 -0.106 0.000 2.039 1206 C HN 0.764 nan 8.230 nan 0.000 0.484 1207 A N 1.193 124.037 122.820 0.041 0.000 1.986 1207 A HA -0.177 4.143 4.320 0.000 0.000 0.220 1207 A C 2.171 179.872 177.584 0.195 0.000 1.171 1207 A CA 2.376 54.516 52.037 0.173 0.000 0.640 1207 A CB -0.675 18.513 19.000 0.313 0.000 0.811 1207 A HN 0.734 nan 8.150 nan 0.000 0.451 1208 S N -1.981 113.719 115.700 0.000 0.000 2.556 1208 S HA 0.157 4.627 4.470 0.000 0.000 0.216 1208 S C 0.994 175.558 174.600 -0.060 0.000 0.970 1208 S CA 0.334 58.442 58.200 -0.153 0.000 0.912 1208 S CB 0.071 62.956 63.200 -0.524 0.000 0.790 1208 S HN 0.649 nan 8.310 nan 0.000 0.504 1209 Q N 0.255 120.039 119.800 -0.026 0.000 2.112 1209 Q HA 0.348 4.688 4.340 0.000 0.000 0.222 1209 Q C 0.699 176.717 176.000 0.031 0.000 0.798 1209 Q CA 0.063 55.865 55.803 -0.001 0.000 1.060 1209 Q CB 1.051 29.774 28.738 -0.025 0.000 1.184 1209 Q HN 0.639 nan 8.270 nan 0.000 0.475 1210 G N 1.481 110.310 108.800 0.049 0.000 2.160 1210 G HA2 -0.272 3.688 3.960 0.000 0.000 0.251 1210 G HA3 -0.272 3.688 3.960 0.000 0.000 0.251 1210 G C -0.069 174.876 174.900 0.074 0.000 1.008 1210 G CA 0.176 45.313 45.100 0.063 0.000 0.724 1210 G HN 0.261 nan 8.290 nan 0.000 0.514 1211 L N -0.385 120.886 121.223 0.080 0.000 2.334 1211 L HA 0.624 4.964 4.340 0.000 0.000 0.275 1211 L C 0.985 177.937 176.870 0.137 0.000 1.036 1211 L CA -1.091 53.830 54.840 0.135 0.000 0.807 1211 L CB 1.291 43.454 42.059 0.174 0.000 1.231 1211 L HN 0.043 nan 8.230 nan 0.000 0.438 1212 R N 1.828 122.426 120.500 0.163 0.000 2.297 1212 R HA 0.735 5.075 4.340 0.000 0.000 0.308 1212 R C -0.704 175.700 176.300 0.174 0.000 1.029 1212 R CA -0.438 55.740 56.100 0.131 0.000 0.929 1212 R CB 1.587 31.939 30.300 0.088 0.000 1.046 1212 R HN 0.722 nan 8.270 nan 0.000 0.461 1213 A N 1.551 124.446 122.820 0.125 0.000 2.449 1213 A HA 0.810 5.130 4.320 0.000 0.000 0.302 1213 A C -0.737 176.890 177.584 0.073 0.000 1.048 1213 A CA -0.654 51.456 52.037 0.122 0.000 0.708 1213 A CB 2.211 21.256 19.000 0.076 0.000 1.274 1213 A HN 0.762 nan 8.150 nan 0.000 0.410 1214 G N 0.566 109.405 108.800 0.065 0.000 2.642 1214 G HA2 0.636 4.596 3.960 0.000 0.000 0.293 1214 G HA3 0.636 4.596 3.960 0.000 0.000 0.293 1214 G C -1.214 173.705 174.900 0.033 0.000 1.341 1214 G CA -0.473 44.648 45.100 0.034 0.000 0.916 1214 G HN 0.575 nan 8.290 nan 0.000 0.474 1215 M N 1.252 120.864 119.600 0.019 0.000 2.326 1215 M HA 0.567 5.047 4.480 0.000 0.000 0.292 1215 M C -1.602 174.705 176.300 0.012 0.000 1.081 1215 M CA -0.802 54.509 55.300 0.018 0.000 0.919 1215 M CB 1.981 34.589 32.600 0.013 0.000 1.634 1215 M HN 0.478 nan 8.290 nan 0.000 0.451 1216 V N 2.992 122.915 119.914 0.015 0.000 2.888 1216 V HA 0.980 5.100 4.120 0.000 0.000 0.309 1216 V C -1.606 174.499 176.094 0.019 0.000 1.114 1216 V CA -0.243 62.066 62.300 0.015 0.000 0.940 1216 V CB 2.027 33.856 31.823 0.011 0.000 1.021 1216 V HN 1.012 nan 8.190 nan 0.000 0.426 1217 A N 3.832 126.665 122.820 0.022 0.000 2.539 1217 A HA 0.934 5.254 4.320 0.000 0.000 0.296 1217 A C -0.211 177.390 177.584 0.029 0.000 1.073 1217 A CA -0.149 51.901 52.037 0.023 0.000 0.700 1217 A CB 1.883 20.894 19.000 0.018 0.000 1.296 1217 A HN 1.601 nan 8.150 nan 0.000 0.405 1218 G N -0.134 108.683 108.800 0.027 0.000 2.377 1218 G HA2 0.525 4.485 3.960 0.000 0.000 0.299 1218 G HA3 0.525 4.485 3.960 0.000 0.000 0.299 1218 G C -0.537 174.372 174.900 0.016 0.000 1.150 1218 G CA -0.371 44.746 45.100 0.027 0.000 0.847 1218 G HN 0.928 nan 8.290 nan 0.000 0.501 1219 V N 3.181 123.103 119.914 0.012 0.000 2.427 1219 V HA 0.116 4.236 4.120 0.000 0.000 0.268 1219 V C 1.254 177.345 176.094 -0.004 0.000 1.046 1219 V CA 0.002 62.301 62.300 0.000 0.000 0.970 1219 V CB 0.621 32.438 31.823 -0.010 0.000 1.001 1219 V HN 0.763 nan 8.190 nan 0.000 0.476 1220 I N 3.426 123.997 120.570 0.002 0.000 3.708 1220 I HA 0.450 4.620 4.170 0.000 0.000 0.302 1220 I C 0.404 176.523 176.117 0.005 0.000 1.255 1220 I CA 0.519 61.821 61.300 0.003 0.000 1.362 1220 I CB 0.777 38.783 38.000 0.010 0.000 1.100 1220 I HN 0.411 nan 8.210 nan 0.000 0.434 1221 V N 1.136 121.053 119.914 0.005 0.000 3.087 1221 V HA 0.451 4.571 4.120 0.000 0.000 0.306 1221 V C -1.674 174.415 176.094 -0.008 0.000 1.187 1221 V CA -0.648 61.654 62.300 0.004 0.000 0.999 1221 V CB 2.400 34.234 31.823 0.017 0.000 1.049 1221 V HN 0.340 nan 8.190 nan 0.000 0.431 1222 N N 3.998 122.692 118.700 -0.010 0.000 2.446 1222 N HA 0.354 5.094 4.740 0.000 0.000 0.265 1222 N C 0.665 176.173 175.510 -0.004 0.000 0.975 1222 N CA -0.610 52.429 53.050 -0.019 0.000 0.928 1222 N CB 1.643 40.112 38.487 -0.031 0.000 1.160 1222 N HN 0.569 nan 8.380 nan 0.000 0.495 1223 R N 0.748 121.250 120.500 0.004 0.000 2.241 1223 R HA -0.069 4.271 4.340 0.000 0.000 0.224 1223 R C 1.405 177.721 176.300 0.026 0.000 1.101 1223 R CA 1.058 57.171 56.100 0.022 0.000 0.995 1223 R CB -0.805 29.528 30.300 0.055 0.000 0.870 1223 R HN 0.655 nan 8.270 nan 0.000 0.463 1224 T N -1.573 112.989 114.554 0.013 0.000 3.215 1224 T HA 0.003 4.353 4.350 0.000 0.000 0.254 1224 T C 1.329 176.038 174.700 0.015 0.000 1.149 1224 T CA 0.402 62.511 62.100 0.015 0.000 1.042 1224 T CB 0.135 69.006 68.868 0.006 0.000 0.966 1224 T HN 0.350 nan 8.240 nan 0.000 0.534 1225 Q N -0.802 119.006 119.800 0.014 0.000 2.215 1225 Q HA 0.357 4.697 4.340 0.000 0.000 0.257 1225 Q C 0.223 176.236 176.000 0.021 0.000 0.792 1225 Q CA -0.158 55.654 55.803 0.016 0.000 0.958 1225 Q CB 0.850 29.594 28.738 0.011 0.000 1.158 1225 Q HN 0.485 nan 8.270 nan 0.000 0.490 1226 Q N -0.310 119.504 119.800 0.023 0.000 2.435 1226 Q HA 0.286 4.626 4.340 0.000 0.000 0.282 1226 Q C -0.440 175.576 176.000 0.027 0.000 1.020 1226 Q CA -0.208 55.612 55.803 0.029 0.000 0.820 1226 Q CB 2.771 31.525 28.738 0.026 0.000 1.436 1226 Q HN 0.049 nan 8.270 nan 0.000 0.395 1227 E N 0.759 120.981 120.200 0.037 0.000 2.057 1227 E HA 0.109 4.459 4.350 0.000 0.000 0.191 1227 E C 0.153 176.770 176.600 0.028 0.000 0.959 1227 E CA 0.398 56.809 56.400 0.019 0.000 0.828 1227 E CB 0.503 30.234 29.700 0.051 0.000 0.800 1227 E HN 0.359 nan 8.360 nan 0.000 0.460 1228 I N 3.414 124.033 120.570 0.082 0.000 2.371 1228 I HA 0.150 4.320 4.170 0.000 0.000 0.290 1228 I C -1.894 174.271 176.117 0.080 0.000 1.028 1228 I CA -2.168 59.203 61.300 0.118 0.000 1.345 1228 I CB 0.082 38.164 38.000 0.136 0.000 1.407 1228 I HN -0.043 nan 8.210 nan 0.000 0.501 1235 K N 0.784 121.167 120.400 -0.029 0.000 2.211 1235 K HA -0.024 4.296 4.320 0.000 0.000 0.203 1235 K C 1.548 178.132 176.600 -0.026 0.000 1.050 1235 K CA 1.507 57.779 56.287 -0.024 0.000 0.945 1235 K CB 0.080 32.568 32.500 -0.020 0.000 0.732 1235 K HN 0.517 nan 8.250 nan 0.000 0.451 1236 Q N -0.656 119.119 119.800 -0.043 0.000 2.378 1236 Q HA -0.048 4.292 4.340 0.000 0.000 0.205 1236 Q C 1.382 177.316 176.000 -0.111 0.000 0.954 1236 Q CA 1.014 56.783 55.803 -0.056 0.000 0.901 1236 Q CB 0.447 29.139 28.738 -0.077 0.000 0.981 1236 Q HN 0.319 nan 8.270 nan 0.000 0.483 1237 T N 1.065 115.554 114.554 -0.109 0.000 2.770 1237 T HA -0.154 4.196 4.350 0.000 0.000 0.263 1237 T C 1.573 176.267 174.700 -0.009 0.000 1.039 1237 T CA 1.561 63.594 62.100 -0.111 0.000 1.142 1237 T CB -0.059 68.764 68.868 -0.075 0.000 0.868 1237 T HN 0.537 nan 8.240 nan 0.000 0.435 1238 E N 0.828 121.027 120.200 -0.001 0.000 2.274 1238 E HA 0.033 4.383 4.350 0.000 0.000 0.194 1238 E C 2.223 178.843 176.600 0.033 0.000 0.996 1238 E CA 0.917 57.327 56.400 0.017 0.000 0.840 1238 E CB -0.282 29.418 29.700 0.001 0.000 0.772 1238 E HN 0.163 nan 8.360 nan 0.000 0.491 1239 S N -0.121 115.603 115.700 0.039 0.000 2.382 1239 S HA -0.155 4.315 4.470 0.000 0.000 0.228 1239 S C 1.690 176.366 174.600 0.126 0.000 1.027 1239 S CA 0.961 59.198 58.200 0.062 0.000 0.991 1239 S CB -0.376 62.860 63.200 0.059 0.000 0.823 1239 S HN 0.466 nan 8.310 nan 0.000 0.469 1240 H N 0.170 119.233 119.070 -0.013 0.000 2.299 1240 H HA -0.041 4.515 4.556 -0.000 0.000 0.302 1240 H C 2.482 177.803 175.328 -0.012 0.000 1.078 1240 H CA 1.119 57.160 56.048 -0.011 0.000 1.323 1240 H CB -0.174 29.583 29.762 -0.007 0.000 1.381 1240 H HN 0.467 nan 8.280 nan 0.000 0.498 1241 A N 0.594 123.492 122.820 0.130 0.000 1.908 1241 A HA -0.147 4.173 4.320 0.000 0.000 0.218 1241 A C 2.689 180.289 177.584 0.026 0.000 1.181 1241 A CA 1.625 53.698 52.037 0.060 0.000 0.627 1241 A CB -0.884 18.145 19.000 0.048 0.000 0.818 1241 A HN 0.210 nan 8.150 nan 0.000 0.445 1242 V N -0.193 119.735 119.914 0.023 0.000 2.295 1242 V HA -0.277 3.843 4.120 0.000 0.000 0.246 1242 V C 2.503 178.592 176.094 -0.009 0.000 1.049 1242 V CA 2.463 64.763 62.300 0.001 0.000 1.024 1242 V CB -0.676 31.142 31.823 -0.008 0.000 0.648 1242 V HN 0.592 nan 8.190 nan 0.000 0.447 1243 K N -0.219 120.175 120.400 -0.009 0.000 2.044 1243 K HA -0.191 4.129 4.320 0.000 0.000 0.210 1243 K C 1.943 178.520 176.600 -0.039 0.000 1.049 1243 K CA 1.889 58.157 56.287 -0.031 0.000 0.927 1243 K CB -0.359 32.111 32.500 -0.050 0.000 0.713 1243 K HN 0.406 nan 8.250 nan 0.000 0.443 1244 I N -0.401 120.147 120.570 -0.037 0.000 2.226 1244 I HA -0.266 3.904 4.170 0.000 0.000 0.245 1244 I C 2.187 178.287 176.117 -0.027 0.000 1.100 1244 I CA 0.866 62.143 61.300 -0.038 0.000 1.374 1244 I CB -0.176 37.807 38.000 -0.030 0.000 1.057 1244 I HN 0.049 nan 8.210 nan 0.000 0.413 1245 V N 0.220 120.125 119.914 -0.016 0.000 2.427 1245 V HA -0.196 3.924 4.120 0.000 0.000 0.248 1245 V C 2.354 178.438 176.094 -0.017 0.000 1.051 1245 V CA 1.604 63.897 62.300 -0.012 0.000 1.048 1245 V CB 0.176 31.998 31.823 -0.002 0.000 0.666 1245 V HN 0.208 nan 8.190 nan 0.000 0.456 1246 V N 0.113 120.015 119.914 -0.020 0.000 2.358 1246 V HA -0.199 3.921 4.120 0.000 0.000 0.246 1246 V C 2.532 178.611 176.094 -0.025 0.000 1.047 1246 V CA 2.258 64.545 62.300 -0.021 0.000 1.035 1246 V CB -0.639 31.170 31.823 -0.023 0.000 0.658 1246 V HN 0.669 nan 8.190 nan 0.000 0.452 1247 E N 0.805 120.987 120.200 -0.030 0.000 2.106 1247 E HA -0.129 4.221 4.350 0.000 0.000 0.192 1247 E C 2.084 178.664 176.600 -0.033 0.000 0.984 1247 E CA 1.529 57.909 56.400 -0.033 0.000 0.806 1247 E CB -0.418 29.258 29.700 -0.041 0.000 0.750 1247 E HN 0.502 nan 8.360 nan 0.000 0.458 1248 A N 0.924 123.725 122.820 -0.033 0.000 1.898 1248 A HA -0.010 4.310 4.320 0.000 0.000 0.216 1248 A C 2.477 180.042 177.584 -0.031 0.000 1.181 1248 A CA 1.995 54.011 52.037 -0.035 0.000 0.620 1248 A CB -1.105 17.875 19.000 -0.034 0.000 0.819 1248 A HN 0.382 nan 8.150 nan 0.000 0.442 1249 A N -0.244 122.560 122.820 -0.026 0.000 1.892 1249 A HA -0.257 4.063 4.320 0.000 0.000 0.218 1249 A C 2.221 179.789 177.584 -0.026 0.000 1.188 1249 A CA 2.013 54.034 52.037 -0.026 0.000 0.631 1249 A CB -0.562 18.424 19.000 -0.023 0.000 0.822 1249 A HN 0.536 nan 8.150 nan 0.000 0.447 1250 R N -0.807 119.679 120.500 -0.024 0.000 2.096 1250 R HA -0.161 4.179 4.340 0.000 0.000 0.240 1250 R C 2.335 178.621 176.300 -0.023 0.000 1.139 1250 R CA 2.063 58.150 56.100 -0.022 0.000 0.952 1250 R CB -0.218 30.068 30.300 -0.022 0.000 0.854 1250 R HN 0.546 nan 8.270 nan 0.000 0.436 1251 R N -0.328 120.156 120.500 -0.027 0.000 2.276 1251 R HA 0.010 4.350 4.340 0.000 0.000 0.203 1251 R C 1.440 177.724 176.300 -0.026 0.000 1.017 1251 R CA 0.629 56.712 56.100 -0.027 0.000 1.010 1251 R CB 0.152 30.432 30.300 -0.035 0.000 0.900 1251 R HN 0.225 nan 8.270 nan 0.000 0.469 1252 L N 0.251 121.458 121.223 -0.027 0.000 2.640 1252 L HA 0.203 4.543 4.340 0.000 0.000 0.230 1252 L C 0.440 177.297 176.870 -0.022 0.000 1.123 1252 L CA -0.214 54.611 54.840 -0.024 0.000 0.900 1252 L CB 0.174 42.217 42.059 -0.027 0.000 1.146 1252 L HN 0.064 nan 8.230 nan 0.000 0.484 1253 L N 0.000 121.210 121.223 -0.022 0.000 2.949 1253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1253 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 1253 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 1253 L HN 0.000 nan 8.230 nan 0.000 0.502