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_Q 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 0.000 174.595 174.600 -0.008 0.000 1.055 1004 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 1004 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 1005 D N 1.551 121.951 120.400 0.000 0.000 2.333 1005 D HA 0.144 4.784 4.640 0.000 0.000 0.208 1005 D C 0.988 177.302 176.300 0.024 0.000 0.984 1005 D CA 1.320 55.327 54.000 0.012 0.000 0.873 1005 D CB 0.463 41.270 40.800 0.013 0.000 0.935 1005 D HN 0.577 nan 8.370 nan 0.000 0.521 1006 V N -2.072 117.853 119.914 0.017 0.000 2.864 1006 V HA 0.378 4.498 4.120 0.000 0.000 0.314 1006 V C 0.781 176.892 176.094 0.028 0.000 1.073 1006 V CA -1.019 61.304 62.300 0.039 0.000 0.956 1006 V CB 1.802 33.643 31.823 0.029 0.000 1.023 1006 V HN -0.150 nan 8.190 nan 0.000 0.435 1007 F N 1.488 121.370 119.950 -0.113 0.000 2.206 1007 F HA 0.075 4.602 4.527 0.000 0.000 0.298 1007 F C 1.822 177.400 175.800 -0.369 0.000 1.090 1007 F CA 2.305 60.153 58.000 -0.253 0.000 1.323 1007 F CB -0.077 38.730 39.000 -0.321 0.000 1.028 1007 F HN 0.834 nan 8.300 nan 0.000 0.492 1008 H N -1.282 117.676 119.070 -0.187 0.000 2.460 1008 H HA 0.224 4.780 4.556 0.000 0.000 0.297 1008 H C 2.118 177.335 175.328 -0.185 0.000 1.023 1008 H CA 0.949 56.847 56.048 -0.251 0.000 1.321 1008 H CB -0.204 29.455 29.762 -0.172 0.000 1.455 1008 H HN 0.096 nan 8.280 nan 0.000 0.539 1009 L N 0.072 121.251 121.223 -0.072 0.000 2.275 1009 L HA 0.053 4.393 4.340 0.000 0.000 0.215 1009 L C 0.969 177.907 176.870 0.114 0.000 1.119 1009 L CA 0.750 55.593 54.840 0.006 0.000 0.790 1009 L CB -0.552 41.481 42.059 -0.043 0.000 0.919 1009 L HN 0.552 nan 8.230 nan 0.000 0.443 1010 G N 1.427 110.194 108.800 -0.054 0.000 2.350 1010 G HA2 -0.268 3.692 3.960 0.000 0.000 0.298 1010 G HA3 -0.268 3.692 3.960 0.000 0.000 0.298 1010 G C -0.268 174.664 174.900 0.054 0.000 1.037 1010 G CA 0.140 45.195 45.100 -0.076 0.000 1.074 1010 G HN 0.264 nan 8.290 nan 0.000 0.511 1011 L N -0.454 120.782 121.223 0.021 0.000 2.309 1011 L HA 0.888 5.228 4.340 0.000 0.000 0.261 1011 L C 0.645 177.521 176.870 0.010 0.000 1.021 1011 L CA -0.653 54.202 54.840 0.025 0.000 0.823 1011 L CB 2.506 44.583 42.059 0.030 0.000 1.366 1011 L HN 0.388 nan 8.230 nan 0.000 0.423 1012 T N -3.308 111.250 114.554 0.008 0.000 2.912 1012 T HA 0.312 4.662 4.350 0.000 0.000 0.288 1012 T C 0.530 175.233 174.700 0.005 0.000 1.030 1012 T CA -0.817 61.286 62.100 0.005 0.000 1.020 1012 T CB 2.169 71.037 68.868 0.001 0.000 1.056 1012 T HN 0.616 nan 8.240 nan 0.000 0.480 1013 K N 1.173 121.576 120.400 0.006 0.000 2.113 1013 K HA -0.203 4.117 4.320 0.000 0.000 0.208 1013 K C 2.125 178.725 176.600 0.001 0.000 1.047 1013 K CA 1.712 58.002 56.287 0.005 0.000 0.928 1013 K CB -0.234 32.269 32.500 0.006 0.000 0.716 1013 K HN 0.629 nan 8.250 nan 0.000 0.446 1014 N N 0.708 119.407 118.700 -0.001 0.000 2.104 1014 N HA -0.168 4.572 4.740 0.000 0.000 0.190 1014 N C 1.001 176.507 175.510 -0.007 0.000 1.024 1014 N CA 1.518 54.565 53.050 -0.004 0.000 0.853 1014 N CB -0.174 38.310 38.487 -0.005 0.000 1.008 1014 N HN 0.294 nan 8.380 nan 0.000 0.424 1015 D N 0.645 121.041 120.400 -0.007 0.000 2.221 1015 D HA -0.127 4.513 4.640 0.000 0.000 0.204 1015 D C 1.758 178.053 176.300 -0.009 0.000 0.982 1015 D CA 0.573 54.566 54.000 -0.011 0.000 0.857 1015 D CB 0.001 40.794 40.800 -0.010 0.000 0.934 1015 D HN 0.221 nan 8.370 nan 0.000 0.475 1016 L N 0.478 121.699 121.223 -0.004 0.000 2.418 1016 L HA 0.010 4.350 4.340 0.000 0.000 0.218 1016 L C 0.771 177.637 176.870 -0.007 0.000 1.125 1016 L CA 0.576 55.414 54.840 -0.004 0.000 0.835 1016 L CB -0.275 41.781 42.059 -0.006 0.000 0.953 1016 L HN 0.014 nan 8.230 nan 0.000 0.454 1017 Q N -0.358 119.438 119.800 -0.007 0.000 2.457 1017 Q HA -0.286 4.054 4.340 0.000 0.000 0.283 1017 Q C 1.085 177.080 176.000 -0.008 0.000 1.234 1017 Q CA 0.510 56.309 55.803 -0.007 0.000 0.877 1017 Q CB -2.526 26.209 28.738 -0.006 0.000 1.250 1017 Q HN 0.608 nan 8.270 nan 0.000 0.481 1018 G N -1.547 107.247 108.800 -0.010 0.000 2.136 1018 G HA2 -0.225 3.735 3.960 0.000 0.000 0.242 1018 G HA3 -0.225 3.735 3.960 0.000 0.000 0.242 1018 G C 0.317 175.205 174.900 -0.020 0.000 0.989 1018 G CA 0.312 45.404 45.100 -0.013 0.000 0.682 1018 G HN 1.198 nan 8.290 nan 0.000 0.522 1019 A N -0.006 122.800 122.820 -0.023 0.000 2.531 1019 A HA 0.629 4.949 4.320 0.000 0.000 0.236 1019 A C 1.462 179.013 177.584 -0.055 0.000 1.062 1019 A CA 1.748 53.764 52.037 -0.036 0.000 0.760 1019 A CB 0.278 19.259 19.000 -0.033 0.000 0.995 1019 A HN 1.705 nan 8.150 nan 0.000 0.501 1020 T N -0.238 114.271 114.554 -0.074 0.000 3.087 1020 T HA 0.398 4.748 4.350 0.000 0.000 0.283 1020 T C -0.003 174.594 174.700 -0.172 0.000 0.956 1020 T CA 0.046 62.084 62.100 -0.104 0.000 0.894 1020 T CB -0.530 68.296 68.868 -0.069 0.000 1.160 1020 T HN 0.574 nan 8.240 nan 0.000 0.532 1021 L N 1.677 122.802 121.223 -0.163 0.000 2.365 1021 L HA 0.887 5.227 4.340 0.000 0.000 0.273 1021 L C -1.442 175.309 176.870 -0.199 0.000 1.000 1021 L CA -0.971 53.748 54.840 -0.201 0.000 0.819 1021 L CB 1.866 43.855 42.059 -0.117 0.000 1.284 1021 L HN 0.224 nan 8.230 nan 0.000 0.418 1022 A N 5.788 128.443 122.820 -0.275 0.000 2.374 1022 A HA 0.684 5.004 4.320 0.000 0.000 0.305 1022 A C -0.986 176.572 177.584 -0.043 0.000 1.053 1022 A CA -0.522 51.424 52.037 -0.151 0.000 0.726 1022 A CB 1.061 19.956 19.000 -0.175 0.000 1.229 1022 A HN 0.674 nan 8.150 nan 0.000 0.431 1023 I N 2.645 123.220 120.570 0.008 0.000 2.342 1023 I HA 0.359 4.529 4.170 0.000 0.000 0.291 1023 I C -0.169 175.993 176.117 0.076 0.000 1.010 1023 I CA -0.534 60.789 61.300 0.038 0.000 1.308 1023 I CB 1.674 39.685 38.000 0.019 0.000 1.400 1023 I HN 0.459 nan 8.210 nan 0.000 0.488 1024 V N 5.737 125.711 119.914 0.100 0.000 2.276 1024 V HA 0.498 4.618 4.120 0.000 0.000 0.268 1024 V C -2.528 173.615 176.094 0.081 0.000 1.032 1024 V CA -1.851 60.520 62.300 0.119 0.000 0.810 1024 V CB 0.403 32.333 31.823 0.178 0.000 1.060 1024 V HN 0.462 nan 8.190 nan 0.000 0.446 1025 P HA 0.332 nan 4.420 nan 0.000 0.277 1025 P C 0.933 178.258 177.300 0.041 0.000 1.271 1025 P CA 0.244 63.367 63.100 0.038 0.000 0.795 1025 P CB 1.816 33.527 31.700 0.018 0.000 1.101 1026 G N -0.555 108.259 108.800 0.023 0.000 2.426 1026 G HA2 -0.059 3.901 3.960 0.000 0.000 0.214 1026 G HA3 -0.059 3.901 3.960 0.000 0.000 0.214 1026 G C 0.221 175.120 174.900 -0.002 0.000 1.156 1026 G CA 0.435 45.544 45.100 0.014 0.000 0.802 1026 G HN 0.521 nan 8.290 nan 0.000 0.534 1027 D N 0.412 120.806 120.400 -0.009 0.000 2.313 1027 D HA 0.277 4.917 4.640 0.000 0.000 0.239 1027 D C -1.172 175.118 176.300 -0.015 0.000 1.142 1027 D CA -2.556 51.430 54.000 -0.024 0.000 0.847 1027 D CB 2.092 42.874 40.800 -0.030 0.000 1.082 1027 D HN -0.051 nan 8.370 nan 0.000 0.480 1028 P HA -0.154 nan 4.420 nan 0.000 0.217 1028 P C 0.557 177.857 177.300 -0.000 0.000 1.151 1028 P CA 1.025 64.130 63.100 0.008 0.000 0.849 1028 P CB 0.397 32.094 31.700 -0.005 0.000 0.787 1029 D N -1.136 119.252 120.400 -0.021 0.000 2.312 1029 D HA -0.089 4.551 4.640 0.000 0.000 0.211 1029 D C 1.965 178.226 176.300 -0.064 0.000 0.964 1029 D CA 0.571 54.551 54.000 -0.033 0.000 0.877 1029 D CB -0.181 40.600 40.800 -0.032 0.000 0.924 1029 D HN 0.199 nan 8.370 nan 0.000 0.515 1030 R N 0.687 121.151 120.500 -0.061 0.000 2.276 1030 R HA 0.032 4.372 4.340 0.000 0.000 0.196 1030 R C 1.924 178.155 176.300 -0.115 0.000 0.961 1030 R CA 0.038 56.092 56.100 -0.077 0.000 1.024 1030 R CB 0.300 30.571 30.300 -0.048 0.000 0.940 1030 R HN 0.003 nan 8.270 nan 0.000 0.480 1031 V N 0.991 120.835 119.914 -0.116 0.000 2.261 1031 V HA -0.252 3.868 4.120 0.000 0.000 0.246 1031 V C 2.329 178.179 176.094 -0.406 0.000 1.047 1031 V CA 2.123 64.332 62.300 -0.152 0.000 1.015 1031 V CB -0.439 31.369 31.823 -0.025 0.000 0.642 1031 V HN 0.420 nan 8.190 nan 0.000 0.446 1032 E N 0.260 120.079 120.200 -0.635 0.000 2.077 1032 E HA -0.289 4.061 4.350 0.000 0.000 0.193 1032 E C 2.217 178.435 176.600 -0.637 0.000 0.989 1032 E CA 1.527 57.258 56.400 -1.114 0.000 0.800 1032 E CB -0.057 29.081 29.700 -0.937 0.000 0.746 1032 E HN 0.571 nan 8.360 nan 0.000 0.452 1033 K N 0.216 120.401 120.400 -0.359 0.000 2.063 1033 K HA -0.139 4.181 4.320 0.000 0.000 0.208 1033 K C 2.134 178.619 176.600 -0.190 0.000 1.048 1033 K CA 1.678 57.831 56.287 -0.224 0.000 0.928 1033 K CB -0.119 32.295 32.500 -0.143 0.000 0.713 1033 K HN 0.216 nan 8.250 nan 0.000 0.442 1034 I N 0.522 120.982 120.570 -0.182 0.000 2.202 1034 I HA -0.251 3.919 4.170 0.000 0.000 0.242 1034 I C 2.421 178.465 176.117 -0.122 0.000 1.091 1034 I CA 1.073 62.301 61.300 -0.120 0.000 1.368 1034 I CB -0.372 37.578 38.000 -0.083 0.000 1.058 1034 I HN 0.148 nan 8.210 nan 0.000 0.410 1035 A N 0.848 123.560 122.820 -0.181 0.000 1.948 1035 A HA -0.234 4.086 4.320 0.000 0.000 0.220 1035 A C 2.468 179.997 177.584 -0.093 0.000 1.177 1035 A CA 1.993 53.963 52.037 -0.111 0.000 0.636 1035 A CB -0.919 18.005 19.000 -0.126 0.000 0.815 1035 A HN 0.456 nan 8.150 nan 0.000 0.449 1036 A N -1.232 121.482 122.820 -0.176 0.000 2.125 1036 A HA 0.082 4.402 4.320 0.000 0.000 0.219 1036 A C 1.656 179.205 177.584 -0.058 0.000 1.156 1036 A CA 1.275 53.245 52.037 -0.111 0.000 0.671 1036 A CB -0.331 18.578 19.000 -0.151 0.000 0.794 1036 A HN 0.371 nan 8.150 nan 0.000 0.459 1037 L N -1.173 120.015 121.223 -0.058 0.000 2.599 1037 L HA 0.251 4.591 4.340 0.000 0.000 0.230 1037 L C 0.974 177.832 176.870 -0.020 0.000 1.141 1037 L CA 0.889 55.707 54.840 -0.036 0.000 0.877 1037 L CB -0.943 41.093 42.059 -0.038 0.000 1.009 1037 L HN 0.415 nan 8.230 nan 0.000 0.447 1038 M N -1.846 117.747 119.600 -0.011 0.000 2.861 1038 M HA 0.307 4.787 4.480 0.000 0.000 0.294 1038 M C -0.491 175.819 176.300 0.017 0.000 1.185 1038 M CA -0.897 54.405 55.300 0.003 0.000 0.809 1038 M CB 1.299 33.905 32.600 0.010 0.000 1.722 1038 M HN -0.193 nan 8.290 nan 0.000 0.496 1039 D N 1.038 121.451 120.400 0.022 0.000 2.283 1039 D HA 0.196 4.836 4.640 0.000 0.000 0.248 1039 D C -0.520 175.807 176.300 0.045 0.000 1.072 1039 D CA -0.091 53.925 54.000 0.028 0.000 0.929 1039 D CB 0.813 41.624 40.800 0.018 0.000 1.182 1039 D HN 0.454 nan 8.370 nan 0.000 0.433 1040 K N -0.359 120.071 120.400 0.050 0.000 3.278 1040 K HA -0.135 4.185 4.320 0.000 0.000 0.270 1040 K C -2.336 174.323 176.600 0.097 0.000 0.955 1040 K CA 0.086 56.408 56.287 0.060 0.000 0.723 1040 K CB -1.346 31.176 32.500 0.038 0.000 1.382 1040 K HN 0.363 nan 8.250 nan 0.000 0.461 1041 P HA 0.131 nan 4.420 nan 0.000 0.276 1041 P C -0.377 177.112 177.300 0.315 0.000 1.235 1041 P CA -0.084 63.198 63.100 0.303 0.000 0.772 1041 P CB 1.286 33.185 31.700 0.332 0.000 0.871 1042 V N 4.084 124.105 119.914 0.180 0.000 2.623 1042 V HA 0.265 4.385 4.120 0.000 0.000 0.304 1042 V C 0.377 176.041 176.094 -0.717 0.000 1.054 1042 V CA -0.954 61.214 62.300 -0.220 0.000 0.882 1042 V CB 2.075 33.821 31.823 -0.128 0.000 1.002 1042 V HN 0.481 nan 8.190 nan 0.000 0.424 1043 K N 3.748 123.267 120.400 -1.469 0.000 2.379 1043 K HA 0.362 4.682 4.320 0.000 0.000 0.284 1043 K C 0.305 176.502 176.600 -0.672 0.000 1.044 1043 K CA -0.055 55.254 56.287 -1.629 0.000 0.974 1043 K CB 0.666 32.339 32.500 -1.378 0.000 0.962 1043 K HN 0.661 nan 8.250 nan 0.000 0.474 1044 L N 2.781 123.737 121.223 -0.445 0.000 2.262 1044 L HA 0.316 4.656 4.340 0.000 0.000 0.197 1044 L C 0.544 177.327 176.870 -0.144 0.000 1.073 1044 L CA 0.327 55.044 54.840 -0.205 0.000 0.800 1044 L CB 0.182 42.184 42.059 -0.094 0.000 0.987 1044 L HN 0.808 nan 8.230 nan 0.000 0.470 1045 A N -1.301 121.447 122.820 -0.120 0.000 2.601 1045 A HA 0.621 4.941 4.320 0.000 0.000 0.291 1045 A C -1.181 176.337 177.584 -0.111 0.000 1.075 1045 A CA -0.290 51.691 52.037 -0.093 0.000 0.671 1045 A CB 1.737 20.773 19.000 0.058 0.000 1.277 1045 A HN -0.143 nan 8.150 nan 0.000 0.417 1046 S N 0.589 116.095 115.700 -0.324 0.000 2.680 1046 S HA 0.628 5.098 4.470 0.000 0.000 0.262 1046 S C -1.788 172.496 174.600 -0.526 0.000 1.138 1046 S CA -0.473 57.580 58.200 -0.244 0.000 1.072 1046 S CB 0.265 63.379 63.200 -0.144 0.000 1.097 1046 S HN 0.738 nan 8.310 nan 0.000 0.468 1047 H N 3.367 122.500 119.070 0.106 0.000 2.856 1047 H HA 0.517 5.073 4.556 0.000 0.000 0.355 1047 H C 0.515 175.909 175.328 0.111 0.000 1.079 1047 H CA -0.536 55.572 56.048 0.099 0.000 1.240 1047 H CB 1.543 31.366 29.762 0.102 0.000 1.701 1047 H HN 0.749 nan 8.280 nan 0.000 0.527 1048 R N 0.487 121.064 120.500 0.129 0.000 3.750 1048 R HA -0.240 4.100 4.340 0.000 0.000 0.495 1048 R C 1.213 177.414 176.300 -0.166 0.000 0.241 1048 R CA 1.915 58.000 56.100 -0.026 0.000 1.551 1048 R CB -0.734 29.549 30.300 -0.029 0.000 0.956 1048 R HN 0.776 nan 8.270 nan 0.000 0.584 1049 E N 1.972 121.897 120.200 -0.458 0.000 2.502 1049 E HA -0.015 4.335 4.350 0.000 0.000 0.194 1049 E C -0.078 176.278 176.600 -0.407 0.000 1.062 1049 E CA 0.724 56.852 56.400 -0.454 0.000 0.867 1049 E CB 0.059 29.452 29.700 -0.512 0.000 0.888 1049 E HN 0.375 nan 8.360 nan 0.000 0.510 1050 F N 1.807 121.793 119.950 0.060 0.000 2.335 1050 F HA 0.297 4.824 4.527 0.000 0.000 0.365 1050 F C 0.268 176.115 175.800 0.077 0.000 1.122 1050 F CA -0.634 57.412 58.000 0.076 0.000 1.151 1050 F CB 1.363 40.423 39.000 0.100 0.000 1.282 1050 F HN -0.318 nan 8.300 nan 0.000 0.513 1051 T N 1.953 116.642 114.554 0.224 0.000 2.794 1051 T HA 0.448 4.798 4.350 0.000 0.000 0.280 1051 T C -0.132 174.714 174.700 0.243 0.000 0.987 1051 T CA -0.513 61.705 62.100 0.197 0.000 0.993 1051 T CB 1.299 70.272 68.868 0.176 0.000 0.939 1051 T HN 0.394 nan 8.240 nan 0.000 0.449 1052 T N 3.440 118.129 114.554 0.224 0.000 2.840 1052 T HA 0.464 4.814 4.350 0.000 0.000 0.287 1052 T C -1.152 173.683 174.700 0.225 0.000 0.991 1052 T CA -0.620 61.609 62.100 0.215 0.000 0.964 1052 T CB 0.665 69.612 68.868 0.131 0.000 0.954 1052 T HN 0.443 nan 8.240 nan 0.000 0.438 1053 W N 1.954 123.268 121.300 0.023 0.000 2.706 1053 W HA 0.660 5.320 4.660 0.000 0.000 0.346 1053 W C 0.295 176.819 176.519 0.008 0.000 1.071 1053 W CA -1.111 56.240 57.345 0.012 0.000 1.206 1053 W CB 1.195 30.659 29.460 0.007 0.000 1.413 1053 W HN 0.372 nan 8.180 nan 0.000 0.542 1054 R N 1.650 122.257 120.500 0.179 0.000 2.589 1054 R HA 0.855 5.195 4.340 0.000 0.000 0.293 1054 R C -0.574 175.814 176.300 0.147 0.000 0.963 1054 R CA -0.272 55.897 56.100 0.115 0.000 0.905 1054 R CB 1.374 31.698 30.300 0.039 0.000 1.144 1054 R HN 0.662 nan 8.270 nan 0.000 0.459 1055 A N 2.675 125.558 122.820 0.106 0.000 2.566 1055 A HA 0.543 4.863 4.320 0.000 0.000 0.291 1055 A C -1.486 176.126 177.584 0.048 0.000 1.278 1055 A CA -0.642 51.450 52.037 0.091 0.000 0.711 1055 A CB 1.683 20.740 19.000 0.096 0.000 1.332 1055 A HN 0.701 nan 8.150 nan 0.000 0.478 1056 E N -0.790 119.432 120.200 0.036 0.000 2.292 1056 E HA 0.565 4.915 4.350 0.000 0.000 0.272 1056 E C -2.315 174.292 176.600 0.012 0.000 0.881 1056 E CA -0.574 55.837 56.400 0.019 0.000 0.754 1056 E CB 2.203 31.914 29.700 0.018 0.000 1.201 1056 E HN 0.402 nan 8.360 nan 0.000 0.425 1057 L N 4.007 125.232 121.223 0.003 0.000 2.441 1057 L HA 0.318 4.658 4.340 0.000 0.000 0.270 1057 L C -1.255 175.612 176.870 -0.005 0.000 0.973 1057 L CA -0.168 54.671 54.840 -0.002 0.000 0.842 1057 L CB 1.468 43.523 42.059 -0.007 0.000 1.239 1057 L HN 0.590 nan 8.230 nan 0.000 0.406 1058 D N 4.425 124.822 120.400 -0.005 0.000 2.692 1058 D HA -0.202 4.438 4.640 0.000 0.000 0.233 1058 D C 1.190 177.488 176.300 -0.004 0.000 1.172 1058 D CA 1.507 55.504 54.000 -0.006 0.000 0.636 1058 D CB -0.946 39.849 40.800 -0.008 0.000 1.028 1058 D HN 1.173 nan 8.370 nan 0.000 0.419 1059 G N -0.634 108.165 108.800 -0.002 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 0.226 175.124 174.900 -0.002 0.000 0.986 1059 G CA 0.814 45.914 45.100 -0.001 0.000 0.683 1059 G HN 0.479 nan 8.290 nan 0.000 0.527 1060 K N 0.971 121.369 120.400 -0.004 0.000 2.221 1060 K HA 0.437 4.757 4.320 0.000 0.000 0.258 1060 K C -2.632 173.965 176.600 -0.005 0.000 0.944 1060 K CA -1.962 54.321 56.287 -0.006 0.000 0.823 1060 K CB 2.831 35.324 32.500 -0.011 0.000 1.113 1060 K HN 0.029 nan 8.250 nan 0.000 0.431 1061 P HA 0.124 nan 4.420 nan 0.000 0.271 1061 P C -0.589 176.706 177.300 -0.008 0.000 1.216 1061 P CA -0.279 62.821 63.100 -0.001 0.000 0.771 1061 P CB 0.887 32.585 31.700 -0.004 0.000 0.864 1062 V N 4.484 124.399 119.914 0.002 0.000 2.841 1062 V HA 0.347 4.467 4.120 0.000 0.000 0.310 1062 V C 0.086 176.189 176.094 0.014 0.000 1.090 1062 V CA -0.813 61.484 62.300 -0.005 0.000 0.930 1062 V CB 2.492 34.312 31.823 -0.004 0.000 1.014 1062 V HN 0.397 nan 8.190 nan 0.000 0.425 1063 I N 3.849 124.420 120.570 0.001 0.000 2.392 1063 I HA 0.498 4.668 4.170 0.000 0.000 0.295 1063 I C -0.270 175.877 176.117 0.051 0.000 0.985 1063 I CA -0.460 60.860 61.300 0.033 0.000 1.221 1063 I CB 1.862 39.869 38.000 0.012 0.000 1.366 1063 I HN 0.247 nan 8.210 nan 0.000 0.467 1064 V N 5.522 125.497 119.914 0.102 0.000 2.409 1064 V HA 0.407 4.527 4.120 0.000 0.000 0.291 1064 V C -0.420 175.760 176.094 0.143 0.000 1.020 1064 V CA -0.482 61.879 62.300 0.101 0.000 0.848 1064 V CB 2.022 33.891 31.823 0.077 0.000 0.990 1064 V HN 0.896 nan 8.190 nan 0.000 0.430 1065 C N 5.082 124.461 119.300 0.133 0.000 2.551 1065 C HA 0.714 5.174 4.460 0.000 0.000 0.332 1065 C C 0.446 175.537 174.990 0.168 0.000 1.139 1065 C CA -0.421 58.696 59.018 0.166 0.000 1.328 1065 C CB 1.136 28.974 27.740 0.164 0.000 1.903 1065 C HN 1.022 nan 8.230 nan 0.000 0.459 1066 S N 3.260 119.069 115.700 0.182 0.000 2.584 1066 S HA 0.398 4.868 4.470 0.000 0.000 0.273 1066 S C 0.913 175.651 174.600 0.230 0.000 1.311 1066 S CA 0.338 58.629 58.200 0.152 0.000 1.034 1066 S CB 1.401 64.657 63.200 0.092 0.000 0.939 1066 S HN 1.015 nan 8.310 nan 0.000 0.513 1067 T N -0.746 113.904 114.554 0.161 0.000 3.037 1067 T HA 0.505 4.855 4.350 0.000 0.000 0.252 1067 T C 1.243 175.997 174.700 0.089 0.000 1.073 1067 T CA 0.301 62.520 62.100 0.200 0.000 1.091 1067 T CB -0.987 67.952 68.868 0.118 0.000 0.935 1067 T HN 1.885 nan 8.240 nan 0.000 0.488 1068 G N 1.496 110.282 108.800 -0.024 0.000 2.741 1068 G HA2 -0.135 3.825 3.960 0.000 0.000 0.222 1068 G HA3 -0.135 3.825 3.960 0.000 0.000 0.222 1068 G C -0.595 174.279 174.900 -0.043 0.000 1.364 1068 G CA -0.460 44.581 45.100 -0.099 0.000 0.866 1068 G HN 0.638 nan 8.290 nan 0.000 0.555 1069 I N 2.195 122.732 120.570 -0.054 0.000 2.371 1069 I HA 0.539 4.709 4.170 0.000 0.000 0.290 1069 I C 1.050 177.158 176.117 -0.015 0.000 1.028 1069 I CA 1.026 62.309 61.300 -0.029 0.000 1.345 1069 I CB 0.701 38.676 38.000 -0.042 0.000 1.407 1069 I HN 1.986 nan 8.210 nan 0.000 0.501 1070 G N 3.841 112.642 108.800 0.001 0.000 2.629 1070 G HA2 -0.064 3.896 3.960 0.000 0.000 0.686 1070 G HA3 -0.064 3.896 3.960 0.000 0.000 0.686 1070 G C 0.506 175.412 174.900 0.010 0.000 1.232 1070 G CA -0.497 44.606 45.100 0.005 0.000 0.803 1070 G HN 0.914 nan 8.290 nan 0.000 0.638 1071 G N 0.729 109.533 108.800 0.006 0.000 2.529 1071 G HA2 -0.023 3.937 3.960 0.000 0.000 0.219 1071 G HA3 -0.023 3.937 3.960 0.000 0.000 0.219 1071 G C 0.184 175.091 174.900 0.011 0.000 1.177 1071 G CA 2.310 47.413 45.100 0.006 0.000 0.773 1071 G HN 0.720 nan 8.290 nan 0.000 0.573 1072 P HA -0.142 nan 4.420 nan 0.000 0.214 1072 P C 2.492 179.818 177.300 0.042 0.000 1.163 1072 P CA 2.606 65.706 63.100 -0.001 0.000 0.889 1072 P CB -0.302 31.391 31.700 -0.012 0.000 0.790 1073 S N -2.186 113.553 115.700 0.064 0.000 2.406 1073 S HA -0.108 4.362 4.470 0.000 0.000 0.228 1073 S C 1.952 176.685 174.600 0.222 0.000 1.020 1073 S CA 1.719 60.022 58.200 0.171 0.000 0.965 1073 S CB -1.947 61.304 63.200 0.085 0.000 0.798 1073 S HN 0.077 nan 8.310 nan 0.000 0.488 1074 T N 3.066 117.687 114.554 0.111 0.000 2.684 1074 T HA -0.138 4.212 4.350 0.000 0.000 0.267 1074 T C 2.312 177.014 174.700 0.003 0.000 1.036 1074 T CA 1.981 64.119 62.100 0.064 0.000 1.148 1074 T CB -0.813 68.061 68.868 0.010 0.000 0.863 1074 T HN 0.800 nan 8.240 nan 0.000 0.436 1075 S N 1.184 116.891 115.700 0.011 0.000 2.399 1075 S HA -0.053 4.417 4.470 0.000 0.000 0.231 1075 S C 2.075 176.680 174.600 0.009 0.000 1.022 1075 S CA 0.853 59.063 58.200 0.018 0.000 0.983 1075 S CB -0.751 62.550 63.200 0.167 0.000 0.803 1075 S HN 0.531 nan 8.310 nan 0.000 0.480 1076 I N 2.047 122.612 120.570 -0.008 0.000 2.202 1076 I HA -0.085 4.085 4.170 0.000 0.000 0.242 1076 I C 3.158 179.152 176.117 -0.204 0.000 1.091 1076 I CA 1.036 62.270 61.300 -0.111 0.000 1.368 1076 I CB -0.837 37.024 38.000 -0.232 0.000 1.058 1076 I HN 0.438 nan 8.210 nan 0.000 0.410 1077 A N 0.696 123.382 122.820 -0.223 0.000 1.883 1077 A HA -0.184 4.136 4.320 0.000 0.000 0.217 1077 A C 2.434 179.984 177.584 -0.056 0.000 1.186 1077 A CA 2.092 54.018 52.037 -0.185 0.000 0.624 1077 A CB -1.081 17.936 19.000 0.030 0.000 0.822 1077 A HN 0.245 nan 8.150 nan 0.000 0.444 1078 V N 0.143 119.989 119.914 -0.114 0.000 2.295 1078 V HA -0.251 3.869 4.120 0.000 0.000 0.246 1078 V C 2.643 178.662 176.094 -0.125 0.000 1.049 1078 V CA 2.495 64.627 62.300 -0.281 0.000 1.024 1078 V CB -0.804 30.650 31.823 -0.616 0.000 0.648 1078 V HN 0.777 nan 8.190 nan 0.000 0.447 1079 E N 0.916 121.066 120.200 -0.084 0.000 2.058 1079 E HA -0.254 4.096 4.350 0.000 0.000 0.194 1079 E C 2.075 178.703 176.600 0.045 0.000 0.997 1079 E CA 2.083 58.485 56.400 0.003 0.000 0.801 1079 E CB -0.316 29.418 29.700 0.057 0.000 0.746 1079 E HN 0.680 nan 8.360 nan 0.000 0.450 1080 E N -0.195 120.021 120.200 0.027 0.000 2.107 1080 E HA -0.078 4.272 4.350 0.000 0.000 0.191 1080 E C 2.281 178.918 176.600 0.062 0.000 0.982 1080 E CA 0.832 57.254 56.400 0.037 0.000 0.809 1080 E CB -0.111 29.590 29.700 0.001 0.000 0.756 1080 E HN 0.296 nan 8.360 nan 0.000 0.459 1081 L N 0.661 121.945 121.223 0.102 0.000 2.083 1081 L HA -0.192 4.148 4.340 0.000 0.000 0.209 1081 L C 2.570 179.544 176.870 0.174 0.000 1.083 1081 L CA 1.018 55.952 54.840 0.157 0.000 0.752 1081 L CB -0.422 41.809 42.059 0.287 0.000 0.899 1081 L HN 0.153 nan 8.230 nan 0.000 0.433 1082 A N -0.666 122.302 122.820 0.247 0.000 1.933 1082 A HA -0.248 4.072 4.320 0.000 0.000 0.218 1082 A C 2.201 179.850 177.584 0.107 0.000 1.175 1082 A CA 1.446 53.611 52.037 0.213 0.000 0.628 1082 A CB -0.441 18.677 19.000 0.198 0.000 0.814 1082 A HN 0.464 nan 8.150 nan 0.000 0.444 1083 Q N -0.655 119.196 119.800 0.085 0.000 2.135 1083 Q HA -0.088 4.252 4.340 0.000 0.000 0.204 1083 Q C 1.664 177.691 176.000 0.045 0.000 0.981 1083 Q CA 1.352 57.190 55.803 0.058 0.000 0.856 1083 Q CB -0.262 28.508 28.738 0.053 0.000 0.902 1083 Q HN 0.691 nan 8.270 nan 0.000 0.425 1084 L N -1.590 119.660 121.223 0.045 0.000 2.591 1084 L HA 0.139 4.480 4.340 0.000 0.000 0.228 1084 L C 1.187 178.067 176.870 0.016 0.000 1.133 1084 L CA 0.535 55.391 54.840 0.028 0.000 0.880 1084 L CB 0.351 42.425 42.059 0.025 0.000 1.033 1084 L HN 0.406 nan 8.230 nan 0.000 0.450 1085 G N -0.557 108.255 108.800 0.020 0.000 2.227 1085 G HA2 -0.159 3.801 3.960 0.000 0.000 0.168 1085 G HA3 -0.159 3.801 3.960 0.000 0.000 0.168 1085 G C 0.200 175.083 174.900 -0.028 0.000 1.006 1085 G CA -0.747 44.355 45.100 0.002 0.000 0.684 1085 G HN 0.031 nan 8.290 nan 0.000 0.489 1086 I N 1.407 121.946 120.570 -0.051 0.000 2.618 1086 I HA 0.280 4.450 4.170 0.000 0.000 0.284 1086 I C 1.310 177.325 176.117 -0.170 0.000 1.146 1086 I CA 0.318 61.496 61.300 -0.203 0.000 1.425 1086 I CB 0.924 38.692 38.000 -0.386 0.000 1.383 1086 I HN 0.109 nan 8.210 nan 0.000 0.562 1087 R N 3.042 123.417 120.500 -0.207 0.000 2.419 1087 R HA 0.200 4.540 4.340 0.000 0.000 0.235 1087 R C -0.192 176.060 176.300 -0.080 0.000 0.899 1087 R CA 0.201 56.263 56.100 -0.064 0.000 1.048 1087 R CB 0.624 30.912 30.300 -0.020 0.000 1.182 1087 R HN 0.532 nan 8.270 nan 0.000 0.544 1088 T N 1.109 115.485 114.554 -0.297 0.000 2.881 1088 T HA 0.565 4.915 4.350 0.000 0.000 0.290 1088 T C -1.079 173.390 174.700 -0.386 0.000 1.000 1088 T CA -0.304 61.693 62.100 -0.172 0.000 0.978 1088 T CB 1.322 70.128 68.868 -0.104 0.000 0.997 1088 T HN -0.144 nan 8.240 nan 0.000 0.443 1089 F N 2.719 122.665 119.950 -0.006 0.000 2.477 1089 F HA 0.558 5.085 4.527 0.000 0.000 0.335 1089 F C -0.254 175.543 175.800 -0.006 0.000 1.130 1089 F CA -1.009 56.987 58.000 -0.006 0.000 0.948 1089 F CB 1.308 40.300 39.000 -0.013 0.000 1.154 1089 F HN 0.190 nan 8.300 nan 0.000 0.439 1090 L N 4.146 125.447 121.223 0.131 0.000 2.298 1090 L HA 0.545 4.885 4.340 0.000 0.000 0.284 1090 L C -0.149 176.772 176.870 0.084 0.000 1.013 1090 L CA -0.786 54.103 54.840 0.081 0.000 0.824 1090 L CB 1.781 43.858 42.059 0.031 0.000 1.221 1090 L HN 0.559 nan 8.230 nan 0.000 0.418 1091 R N 3.401 123.945 120.500 0.073 0.000 2.297 1091 R HA 0.552 4.892 4.340 0.000 0.000 0.308 1091 R C -0.972 175.350 176.300 0.037 0.000 1.029 1091 R CA -0.405 55.729 56.100 0.057 0.000 0.929 1091 R CB 1.147 31.475 30.300 0.046 0.000 1.046 1091 R HN 0.532 nan 8.270 nan 0.000 0.461 1092 I N 3.842 124.432 120.570 0.033 0.000 2.418 1092 I HA 0.696 4.866 4.170 0.000 0.000 0.287 1092 I C -0.679 175.451 176.117 0.020 0.000 1.008 1092 I CA -0.163 61.150 61.300 0.022 0.000 1.104 1092 I CB 1.763 39.773 38.000 0.015 0.000 1.264 1092 I HN 0.748 nan 8.210 nan 0.000 0.438 1093 G N 4.036 112.848 108.800 0.019 0.000 2.798 1093 G HA2 0.693 4.653 3.960 0.000 0.000 0.286 1093 G HA3 0.693 4.653 3.960 0.000 0.000 0.286 1093 G C -1.148 173.763 174.900 0.018 0.000 1.389 1093 G CA -0.342 44.769 45.100 0.018 0.000 0.894 1093 G HN 0.671 nan 8.290 nan 0.000 0.488 1094 T N -2.659 111.906 114.554 0.020 0.000 2.918 1094 T HA 0.752 5.102 4.350 0.000 0.000 0.286 1094 T C -0.307 174.412 174.700 0.031 0.000 1.026 1094 T CA -0.577 61.537 62.100 0.022 0.000 1.031 1094 T CB 2.058 70.938 68.868 0.020 0.000 1.046 1094 T HN 0.884 nan 8.240 nan 0.000 0.479 1095 T N -0.103 114.468 114.554 0.028 0.000 2.821 1095 T HA 0.692 5.042 4.350 0.000 0.000 0.306 1095 T C -0.721 173.992 174.700 0.022 0.000 1.313 1095 T CA -0.433 61.685 62.100 0.029 0.000 1.012 1095 T CB 1.419 70.297 68.868 0.017 0.000 1.298 1095 T HN 1.174 nan 8.240 nan 0.000 0.502 1096 G N 1.347 110.161 108.800 0.023 0.000 2.437 1096 G HA2 0.664 4.624 3.960 0.000 0.000 0.315 1096 G HA3 0.664 4.624 3.960 0.000 0.000 0.315 1096 G C -0.056 174.844 174.900 -0.001 0.000 1.210 1096 G CA -0.189 44.918 45.100 0.011 0.000 0.943 1096 G HN 0.974 nan 8.290 nan 0.000 0.471 1097 A N 2.163 124.961 122.820 -0.036 0.000 2.386 1097 A HA 0.540 4.860 4.320 0.000 0.000 0.248 1097 A C 1.143 178.686 177.584 -0.068 0.000 1.082 1097 A CA -0.282 51.705 52.037 -0.084 0.000 0.789 1097 A CB 0.229 19.149 19.000 -0.133 0.000 1.025 1097 A HN 1.315 nan 8.150 nan 0.000 0.490 1098 I N -2.391 118.119 120.570 -0.101 0.000 4.154 1098 I HA 0.240 4.410 4.170 0.000 0.000 0.334 1098 I C -0.253 175.821 176.117 -0.072 0.000 1.371 1098 I CA -0.299 60.963 61.300 -0.064 0.000 1.110 1098 I CB 0.195 38.149 38.000 -0.078 0.000 1.085 1098 I HN 0.337 nan 8.210 nan 0.000 0.398 1099 Q N 3.023 122.738 119.800 -0.141 0.000 2.271 1099 Q HA 0.373 4.713 4.340 0.000 0.000 0.258 1099 Q C -1.828 174.069 176.000 -0.170 0.000 0.936 1099 Q CA -2.059 53.654 55.803 -0.150 0.000 0.909 1099 Q CB 1.867 30.436 28.738 -0.282 0.000 1.253 1099 Q HN 0.070 nan 8.270 nan 0.000 0.440 1100 P HA -0.159 nan 4.420 nan 0.000 0.225 1100 P C 0.785 178.082 177.300 -0.005 0.000 1.148 1100 P CA 1.364 64.457 63.100 -0.013 0.000 0.779 1100 P CB 0.128 31.851 31.700 0.039 0.000 0.780 1101 H N -1.168 117.873 119.070 -0.049 0.000 2.548 1101 H HA 0.201 4.757 4.556 0.000 0.000 0.268 1101 H C 0.633 175.918 175.328 -0.072 0.000 0.975 1101 H CA -0.215 55.812 56.048 -0.036 0.000 1.195 1101 H CB -0.565 29.189 29.762 -0.013 0.000 1.397 1101 H HN 0.125 nan 8.280 nan 0.000 0.572 1102 I N 2.730 122.975 120.570 -0.541 0.000 2.342 1102 I HA 0.105 4.275 4.170 0.000 0.000 0.291 1102 I C -0.328 175.688 176.117 -0.167 0.000 1.010 1102 I CA -0.291 60.726 61.300 -0.470 0.000 1.308 1102 I CB 0.963 38.569 38.000 -0.657 0.000 1.400 1102 I HN 0.138 nan 8.210 nan 0.000 0.488 1103 N N 4.101 122.779 118.700 -0.038 0.000 2.472 1103 N HA 0.391 5.131 4.740 0.000 0.000 0.289 1103 N C -0.893 174.614 175.510 -0.006 0.000 1.156 1103 N CA -0.866 52.178 53.050 -0.009 0.000 0.940 1103 N CB 1.859 40.359 38.487 0.022 0.000 1.200 1103 N HN 0.215 nan 8.380 nan 0.000 0.511 1104 V N 1.369 121.276 119.914 -0.012 0.000 2.509 1104 V HA 0.204 4.324 4.120 0.000 0.000 0.297 1104 V C 1.424 177.507 176.094 -0.017 0.000 1.014 1104 V CA 1.298 63.590 62.300 -0.014 0.000 1.127 1104 V CB -0.255 31.560 31.823 -0.014 0.000 0.925 1104 V HN 1.116 nan 8.190 nan 0.000 0.480 1105 G N 3.657 112.443 108.800 -0.022 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 -0.090 174.804 174.900 -0.010 0.000 1.000 1105 G CA -0.074 44.995 45.100 -0.050 0.000 0.635 1105 G HN 0.668 nan 8.290 nan 0.000 0.495 1106 D N 0.264 120.687 120.400 0.039 0.000 2.357 1106 D HA 0.508 5.148 4.640 0.000 0.000 0.242 1106 D C 0.401 176.757 176.300 0.094 0.000 1.153 1106 D CA 0.078 54.136 54.000 0.096 0.000 0.918 1106 D CB 1.723 42.643 40.800 0.199 0.000 1.181 1106 D HN 0.229 nan 8.370 nan 0.000 0.435 1107 V N 1.752 121.728 119.914 0.104 0.000 2.459 1107 V HA 0.349 4.469 4.120 0.000 0.000 0.295 1107 V C -0.150 175.999 176.094 0.091 0.000 1.029 1107 V CA -0.736 61.613 62.300 0.081 0.000 0.874 1107 V CB 1.300 33.163 31.823 0.067 0.000 0.985 1107 V HN 0.277 nan 8.190 nan 0.000 0.438 1108 L N 5.400 126.665 121.223 0.071 0.000 2.313 1108 L HA 0.634 4.974 4.340 0.000 0.000 0.283 1108 L C -0.670 176.224 176.870 0.040 0.000 1.013 1108 L CA -0.795 54.087 54.840 0.069 0.000 0.816 1108 L CB 1.894 43.980 42.059 0.045 0.000 1.236 1108 L HN 0.318 nan 8.230 nan 0.000 0.419 1109 V N 1.883 121.820 119.914 0.037 0.000 2.370 1109 V HA 0.274 4.394 4.120 0.000 0.000 0.283 1109 V C 0.317 176.423 176.094 0.020 0.000 1.023 1109 V CA -0.390 61.921 62.300 0.019 0.000 0.857 1109 V CB 1.640 33.465 31.823 0.005 0.000 0.985 1109 V HN 0.729 nan 8.190 nan 0.000 0.443 1110 T N 3.658 118.219 114.554 0.012 0.000 2.729 1110 T HA 0.179 4.529 4.350 0.000 0.000 0.296 1110 T C 1.378 176.086 174.700 0.013 0.000 0.928 1110 T CA 0.252 62.357 62.100 0.008 0.000 1.045 1110 T CB 1.136 70.005 68.868 0.000 0.000 0.902 1110 T HN 0.979 nan 8.240 nan 0.000 0.500 1111 T N 1.047 115.612 114.554 0.019 0.000 2.896 1111 T HA 0.429 4.779 4.350 0.000 0.000 0.263 1111 T C 0.751 175.467 174.700 0.027 0.000 1.050 1111 T CA 0.332 62.451 62.100 0.031 0.000 1.140 1111 T CB 0.146 69.038 68.868 0.041 0.000 0.877 1111 T HN 0.730 nan 8.240 nan 0.000 0.457 1112 A N -0.057 122.769 122.820 0.011 0.000 2.601 1112 A HA 0.678 4.998 4.320 0.000 0.000 0.291 1112 A C -1.029 176.543 177.584 -0.019 0.000 1.075 1112 A CA -0.843 51.197 52.037 0.004 0.000 0.671 1112 A CB 1.342 20.344 19.000 0.004 0.000 1.277 1112 A HN 0.209 nan 8.150 nan 0.000 0.417 1113 S N -0.073 115.613 115.700 -0.022 0.000 2.503 1113 S HA 0.559 5.029 4.470 0.000 0.000 0.301 1113 S C -0.256 174.296 174.600 -0.080 0.000 1.087 1113 S CA -0.555 57.611 58.200 -0.057 0.000 1.042 1113 S CB 1.609 64.785 63.200 -0.040 0.000 1.043 1113 S HN 0.916 nan 8.310 nan 0.000 0.489 1114 V N 3.621 123.433 119.914 -0.170 0.000 2.493 1114 V HA 0.094 4.214 4.120 0.000 0.000 0.292 1114 V C 0.662 176.673 176.094 -0.137 0.000 1.016 1114 V CA 0.229 62.387 62.300 -0.236 0.000 1.097 1114 V CB -0.463 31.004 31.823 -0.593 0.000 0.947 1114 V HN 0.696 nan 8.190 nan 0.000 0.479 1115 R N 5.404 125.879 120.500 -0.043 0.000 2.608 1115 R HA 0.341 4.681 4.340 0.000 0.000 0.277 1115 R C 0.013 176.358 176.300 0.074 0.000 1.341 1115 R CA -0.170 55.947 56.100 0.028 0.000 1.199 1115 R CB 0.116 30.458 30.300 0.071 0.000 1.156 1115 R HN 0.681 nan 8.270 nan 0.000 0.558 1116 L N 2.244 123.516 121.223 0.082 0.000 2.912 1116 L HA 0.150 4.491 4.340 0.000 0.000 0.240 1116 L C 0.199 177.168 176.870 0.165 0.000 1.262 1116 L CA -0.281 54.678 54.840 0.198 0.000 1.058 1116 L CB -0.657 41.562 42.059 0.265 0.000 1.383 1116 L HN 0.507 nan 8.230 nan 0.000 0.512 1117 D N -1.240 119.229 120.400 0.116 0.000 2.467 1117 D HA 0.284 4.924 4.640 0.000 0.000 0.245 1117 D C 0.793 177.148 176.300 0.092 0.000 1.038 1117 D CA -0.432 53.619 54.000 0.086 0.000 1.038 1117 D CB 1.972 42.805 40.800 0.055 0.000 1.278 1117 D HN -0.062 nan 8.370 nan 0.000 0.564 1118 G N -0.866 107.969 108.800 0.059 0.000 2.608 1118 G HA2 0.183 4.143 3.960 0.000 0.000 0.210 1118 G HA3 0.183 4.143 3.960 0.000 0.000 0.210 1118 G C 1.299 176.196 174.900 -0.005 0.000 1.139 1118 G CA 0.617 45.751 45.100 0.056 0.000 0.812 1118 G HN 0.614 nan 8.290 nan 0.000 0.529 1119 A N 1.705 124.478 122.820 -0.078 0.000 1.930 1119 A HA 0.012 4.332 4.320 0.000 0.000 0.217 1119 A C 2.696 180.353 177.584 0.122 0.000 1.175 1119 A CA 2.288 54.228 52.037 -0.162 0.000 0.627 1119 A CB -0.698 18.271 19.000 -0.053 0.000 0.815 1119 A HN 0.667 nan 8.150 nan 0.000 0.443 1120 S N 0.515 116.316 115.700 0.168 0.000 2.383 1120 S HA -0.166 4.304 4.470 0.000 0.000 0.229 1120 S C 1.764 176.511 174.600 0.245 0.000 1.030 1120 S CA 1.566 59.910 58.200 0.240 0.000 1.002 1120 S CB -0.890 62.395 63.200 0.142 0.000 0.829 1120 S HN 0.451 nan 8.310 nan 0.000 0.467 1121 L N 0.933 122.280 121.223 0.205 0.000 2.261 1121 L HA -0.094 4.246 4.340 0.000 0.000 0.216 1121 L C 2.462 179.413 176.870 0.135 0.000 1.114 1121 L CA 1.373 56.318 54.840 0.174 0.000 0.777 1121 L CB -0.833 41.326 42.059 0.167 0.000 0.910 1121 L HN 0.519 nan 8.230 nan 0.000 0.440 1122 H N -1.936 117.066 119.070 -0.114 0.000 2.551 1122 H HA 0.015 4.571 4.556 0.000 0.000 0.266 1122 H C 1.357 176.310 175.328 -0.625 0.000 0.977 1122 H CA 0.552 56.383 56.048 -0.362 0.000 1.163 1122 H CB 0.386 29.865 29.762 -0.472 0.000 1.381 1122 H HN 0.348 nan 8.280 nan 0.000 0.581 1123 F N -0.137 119.834 119.950 0.035 0.000 2.619 1123 F HA 0.417 4.944 4.527 0.000 0.000 0.281 1123 F C 0.949 176.657 175.800 -0.154 0.000 1.065 1123 F CA 0.017 57.976 58.000 -0.067 0.000 1.304 1123 F CB 0.869 39.811 39.000 -0.096 0.000 1.059 1123 F HN -0.049 nan 8.300 nan 0.000 0.648 1124 A N 0.371 123.206 122.820 0.024 0.000 2.549 1124 A HA 0.660 4.981 4.320 0.000 0.000 0.297 1124 A C -2.728 174.874 177.584 0.029 0.000 1.061 1124 A CA -1.535 50.444 52.037 -0.096 0.000 0.690 1124 A CB 0.728 19.446 19.000 -0.471 0.000 1.287 1124 A HN -0.174 nan 8.150 nan 0.000 0.402 1125 P HA 0.104 nan 4.420 nan 0.000 0.271 1125 P C 0.828 178.208 177.300 0.133 0.000 1.244 1125 P CA -0.334 62.816 63.100 0.083 0.000 0.793 1125 P CB 0.628 32.373 31.700 0.075 0.000 0.984 1126 L N 1.236 122.527 121.223 0.112 0.000 2.127 1126 L HA -0.183 4.157 4.340 0.000 0.000 0.211 1126 L C 2.259 179.210 176.870 0.135 0.000 1.089 1126 L CA 1.852 56.765 54.840 0.121 0.000 0.757 1126 L CB -1.444 40.672 42.059 0.096 0.000 0.899 1126 L HN 0.456 nan 8.230 nan 0.000 0.434 1127 E N -1.071 119.204 120.200 0.126 0.000 2.333 1127 E HA -0.261 4.089 4.350 0.000 0.000 0.198 1127 E C 0.788 177.463 176.600 0.124 0.000 1.007 1127 E CA 0.175 56.639 56.400 0.106 0.000 0.845 1127 E CB -0.788 28.962 29.700 0.083 0.000 0.766 1127 E HN 0.440 nan 8.360 nan 0.000 0.507 1128 F N 4.202 124.176 119.950 0.040 0.000 2.456 1128 F HA 0.203 4.730 4.527 0.000 0.000 0.358 1128 F C -1.987 173.834 175.800 0.035 0.000 1.095 1128 F CA -2.593 55.430 58.000 0.038 0.000 1.216 1128 F CB 0.748 39.776 39.000 0.047 0.000 1.125 1128 F HN -0.167 nan 8.300 nan 0.000 0.549 1129 P HA 0.113 nan 4.420 nan 0.000 0.276 1129 P C -1.107 176.261 177.300 0.113 0.000 1.243 1129 P CA -0.317 62.737 63.100 -0.077 0.000 0.768 1129 P CB 1.199 32.775 31.700 -0.208 0.000 0.856 1130 A N 4.259 127.159 122.820 0.134 0.000 3.026 1130 A HA 0.219 4.539 4.320 0.000 0.000 0.272 1130 A C 0.310 177.939 177.584 0.075 0.000 1.782 1130 A CA -0.243 51.872 52.037 0.131 0.000 1.451 1130 A CB -0.984 18.064 19.000 0.081 0.000 1.081 1130 A HN 0.476 nan 8.150 nan 0.000 0.611 1131 V N 2.017 121.982 119.914 0.085 0.000 2.472 1131 V HA 0.665 4.785 4.120 0.000 0.000 0.290 1131 V C 0.651 176.786 176.094 0.068 0.000 1.037 1131 V CA -0.241 62.090 62.300 0.051 0.000 0.908 1131 V CB 1.315 33.147 31.823 0.015 0.000 0.985 1131 V HN 0.911 nan 8.190 nan 0.000 0.454 1132 A N 4.378 127.232 122.820 0.057 0.000 2.407 1132 A HA 0.338 4.658 4.320 0.000 0.000 0.248 1132 A C 0.154 177.789 177.584 0.085 0.000 1.082 1132 A CA -0.140 51.933 52.037 0.060 0.000 0.785 1132 A CB 0.061 19.087 19.000 0.043 0.000 1.020 1132 A HN 1.041 nan 8.150 nan 0.000 0.489 1133 D N 0.502 120.953 120.400 0.085 0.000 2.455 1133 D HA 0.042 4.682 4.640 0.000 0.000 0.241 1133 D C 0.694 177.066 176.300 0.120 0.000 1.138 1133 D CA 0.228 54.292 54.000 0.108 0.000 0.877 1133 D CB 0.119 40.972 40.800 0.088 0.000 1.187 1133 D HN 0.425 nan 8.370 nan 0.000 0.451 1134 F N 2.806 122.768 119.950 0.020 0.000 2.134 1134 F HA -0.089 4.438 4.527 0.000 0.000 0.299 1134 F C 1.884 177.692 175.800 0.013 0.000 1.097 1134 F CA 1.299 59.307 58.000 0.013 0.000 1.264 1134 F CB 0.134 39.139 39.000 0.009 0.000 1.001 1134 F HN 0.532 nan 8.300 nan 0.000 0.479 1135 E N -0.456 119.724 120.200 -0.034 0.000 2.077 1135 E HA -0.227 4.123 4.350 0.000 0.000 0.193 1135 E C 2.322 178.831 176.600 -0.152 0.000 0.989 1135 E CA 1.572 57.891 56.400 -0.134 0.000 0.800 1135 E CB -0.418 29.284 29.700 0.004 0.000 0.746 1135 E HN 0.454 nan 8.360 nan 0.000 0.452 1136 C N 0.335 119.591 119.300 -0.074 0.000 2.432 1136 C HA -0.123 4.338 4.460 0.000 0.000 0.277 1136 C C 2.847 177.783 174.990 -0.091 0.000 1.249 1136 C CA 1.149 60.134 59.018 -0.056 0.000 1.725 1136 C CB -1.009 26.729 27.740 -0.004 0.000 2.028 1136 C HN 0.511 nan 8.230 nan 0.000 0.477 1137 T N 0.647 115.133 114.554 -0.114 0.000 2.684 1137 T HA -0.177 4.173 4.350 0.000 0.000 0.267 1137 T C 1.813 176.396 174.700 -0.194 0.000 1.036 1137 T CA 2.239 64.265 62.100 -0.123 0.000 1.148 1137 T CB -0.571 68.240 68.868 -0.096 0.000 0.863 1137 T HN 0.599 nan 8.240 nan 0.000 0.436 1138 T N 2.046 116.387 114.554 -0.355 0.000 2.652 1138 T HA -0.098 4.252 4.350 0.000 0.000 0.267 1138 T C 2.388 176.972 174.700 -0.192 0.000 1.039 1138 T CA 1.347 63.236 62.100 -0.352 0.000 1.153 1138 T CB -0.673 67.865 68.868 -0.551 0.000 0.863 1138 T HN 0.444 nan 8.240 nan 0.000 0.428 1139 A N 0.994 123.718 122.820 -0.159 0.000 1.908 1139 A HA -0.050 4.270 4.320 0.000 0.000 0.218 1139 A C 2.329 179.867 177.584 -0.077 0.000 1.181 1139 A CA 1.389 53.367 52.037 -0.098 0.000 0.627 1139 A CB -0.892 18.062 19.000 -0.076 0.000 0.818 1139 A HN 0.484 nan 8.150 nan 0.000 0.445 1140 L N -0.802 120.376 121.223 -0.075 0.000 2.027 1140 L HA -0.151 4.189 4.340 0.000 0.000 0.206 1140 L C 2.558 179.395 176.870 -0.054 0.000 1.074 1140 L CA 1.137 55.945 54.840 -0.053 0.000 0.745 1140 L CB -0.543 41.492 42.059 -0.040 0.000 0.898 1140 L HN 0.247 nan 8.230 nan 0.000 0.433 1141 V N -0.215 119.659 119.914 -0.066 0.000 2.343 1141 V HA -0.279 3.841 4.120 0.000 0.000 0.247 1141 V C 2.357 178.417 176.094 -0.057 0.000 1.051 1141 V CA 1.825 64.091 62.300 -0.058 0.000 1.036 1141 V CB -0.493 31.292 31.823 -0.063 0.000 0.654 1141 V HN 0.461 nan 8.190 nan 0.000 0.451 1142 E N 0.059 120.219 120.200 -0.066 0.000 2.150 1142 E HA -0.132 4.218 4.350 0.000 0.000 0.193 1142 E C 2.324 178.893 176.600 -0.052 0.000 0.985 1142 E CA 1.128 57.494 56.400 -0.057 0.000 0.814 1142 E CB -0.265 29.399 29.700 -0.061 0.000 0.752 1142 E HN 0.608 nan 8.360 nan 0.000 0.466 1143 A N 1.575 124.363 122.820 -0.054 0.000 1.898 1143 A HA -0.084 4.236 4.320 0.000 0.000 0.216 1143 A C 2.396 179.945 177.584 -0.058 0.000 1.181 1143 A CA 1.552 53.557 52.037 -0.052 0.000 0.620 1143 A CB -0.540 18.431 19.000 -0.048 0.000 0.819 1143 A HN 0.283 nan 8.150 nan 0.000 0.442 1144 A N -0.260 122.528 122.820 -0.053 0.000 1.877 1144 A HA -0.181 4.140 4.320 0.000 0.000 0.216 1144 A C 2.094 179.643 177.584 -0.058 0.000 1.186 1144 A CA 2.208 54.212 52.037 -0.054 0.000 0.620 1144 A CB -0.456 18.520 19.000 -0.039 0.000 0.822 1144 A HN 0.456 nan 8.150 nan 0.000 0.443 1145 K N 0.227 120.596 120.400 -0.051 0.000 2.103 1145 K HA -0.138 4.182 4.320 0.000 0.000 0.207 1145 K C 2.354 178.926 176.600 -0.048 0.000 1.048 1145 K CA 1.661 57.920 56.287 -0.045 0.000 0.930 1145 K CB -0.221 32.256 32.500 -0.039 0.000 0.716 1145 K HN 0.619 nan 8.250 nan 0.000 0.444 1146 S N 0.248 115.917 115.700 -0.052 0.000 2.453 1146 S HA -0.106 4.364 4.470 0.000 0.000 0.231 1146 S C 1.740 176.302 174.600 -0.063 0.000 1.005 1146 S CA 1.017 59.187 58.200 -0.051 0.000 0.949 1146 S CB -0.413 62.759 63.200 -0.047 0.000 0.774 1146 S HN 0.432 nan 8.310 nan 0.000 0.510 1147 I N -2.550 117.968 120.570 -0.088 0.000 3.956 1147 I HA 0.600 4.770 4.170 0.000 0.000 0.333 1147 I C 1.296 177.335 176.117 -0.130 0.000 1.302 1147 I CA 0.347 61.572 61.300 -0.125 0.000 1.122 1147 I CB 0.027 37.916 38.000 -0.184 0.000 1.013 1147 I HN 0.282 nan 8.210 nan 0.000 0.405 1148 G N 1.359 110.107 108.800 -0.085 0.000 2.147 1148 G HA2 -0.176 3.784 3.960 0.000 0.000 0.244 1148 G HA3 -0.176 3.784 3.960 0.000 0.000 0.244 1148 G C 0.409 175.295 174.900 -0.023 0.000 1.005 1148 G CA 0.004 45.075 45.100 -0.049 0.000 0.713 1148 G HN 0.983 nan 8.290 nan 0.000 0.515 1149 A N 0.282 123.080 122.820 -0.037 0.000 2.407 1149 A HA 0.718 5.038 4.320 0.000 0.000 0.248 1149 A C 1.056 178.653 177.584 0.021 0.000 1.082 1149 A CA 0.991 53.064 52.037 0.060 0.000 0.785 1149 A CB 0.346 19.407 19.000 0.102 0.000 1.020 1149 A HN 1.889 nan 8.150 nan 0.000 0.489 1150 T N 0.800 115.372 114.554 0.030 0.000 2.779 1150 T HA 0.487 4.837 4.350 0.000 0.000 0.296 1150 T C 0.042 174.675 174.700 -0.112 0.000 0.938 1150 T CA 0.071 62.143 62.100 -0.048 0.000 1.119 1150 T CB -0.148 68.705 68.868 -0.025 0.000 0.891 1150 T HN 0.545 nan 8.240 nan 0.000 0.526 1151 T N 4.722 119.141 114.554 -0.225 0.000 2.863 1151 T HA 0.440 4.790 4.350 0.000 0.000 0.285 1151 T C -0.843 173.612 174.700 -0.409 0.000 1.009 1151 T CA -0.762 61.216 62.100 -0.202 0.000 0.989 1151 T CB 0.945 69.758 68.868 -0.092 0.000 1.004 1151 T HN 0.731 nan 8.240 nan 0.000 0.455 1152 H N 0.945 120.029 119.070 0.023 0.000 2.529 1152 H HA 0.564 5.120 4.556 0.000 0.000 0.348 1152 H C -0.977 174.362 175.328 0.019 0.000 1.079 1152 H CA -0.566 55.501 56.048 0.032 0.000 1.198 1152 H CB 1.858 31.638 29.762 0.029 0.000 1.521 1152 H HN 0.257 nan 8.280 nan 0.000 0.514 1153 V N 2.320 122.306 119.914 0.120 0.000 2.448 1153 V HA 0.699 4.819 4.120 0.000 0.000 0.295 1153 V C 0.538 176.677 176.094 0.074 0.000 1.025 1153 V CA -0.222 62.121 62.300 0.071 0.000 0.859 1153 V CB 1.316 33.164 31.823 0.042 0.000 0.988 1153 V HN 1.101 nan 8.190 nan 0.000 0.431 1154 G N 3.212 112.043 108.800 0.051 0.000 2.356 1154 G HA2 0.400 4.360 3.960 0.000 0.000 0.281 1154 G HA3 0.400 4.360 3.960 0.000 0.000 0.281 1154 G C -1.485 173.422 174.900 0.012 0.000 1.246 1154 G CA -0.432 44.691 45.100 0.038 0.000 0.889 1154 G HN 0.501 nan 8.290 nan 0.000 0.486 1155 V N 0.805 120.717 119.914 -0.005 0.000 2.509 1155 V HA 0.641 4.761 4.120 0.000 0.000 0.284 1155 V C 0.266 176.314 176.094 -0.077 0.000 1.047 1155 V CA -0.115 62.163 62.300 -0.037 0.000 0.952 1155 V CB 1.304 33.105 31.823 -0.037 0.000 0.988 1155 V HN 0.752 nan 8.190 nan 0.000 0.469 1156 T N 3.681 118.177 114.554 -0.097 0.000 2.829 1156 T HA 0.643 4.993 4.350 0.000 0.000 0.280 1156 T C -0.032 174.547 174.700 -0.201 0.000 0.999 1156 T CA -0.275 61.746 62.100 -0.132 0.000 0.983 1156 T CB 1.612 70.434 68.868 -0.076 0.000 0.968 1156 T HN 0.910 nan 8.240 nan 0.000 0.446 1157 A N 2.360 125.000 122.820 -0.300 0.000 2.309 1157 A HA 0.606 4.926 4.320 0.000 0.000 0.290 1157 A C 0.373 177.902 177.584 -0.091 0.000 1.206 1157 A CA -0.423 51.396 52.037 -0.363 0.000 0.850 1157 A CB 0.345 18.929 19.000 -0.693 0.000 1.118 1157 A HN 0.629 nan 8.150 nan 0.000 0.523 1158 S N 2.092 117.751 115.700 -0.068 0.000 2.498 1158 S HA 0.520 4.990 4.470 0.000 0.000 0.324 1158 S C -0.109 174.510 174.600 0.030 0.000 1.071 1158 S CA -0.321 57.880 58.200 0.002 0.000 1.113 1158 S CB 0.354 63.547 63.200 -0.012 0.000 0.976 1158 S HN 1.013 nan 8.310 nan 0.000 0.462 1159 S N 3.421 119.142 115.700 0.036 0.000 2.472 1159 S HA 0.357 4.827 4.470 0.000 0.000 0.303 1159 S C 0.459 175.048 174.600 -0.018 0.000 1.099 1159 S CA -0.620 57.579 58.200 -0.000 0.000 1.077 1159 S CB 1.218 64.354 63.200 -0.106 0.000 1.031 1159 S HN 0.691 nan 8.310 nan 0.000 0.487 1160 D N 2.171 122.568 120.400 -0.005 0.000 2.350 1160 D HA 0.073 4.713 4.640 0.000 0.000 0.216 1160 D C 0.834 177.122 176.300 -0.021 0.000 0.968 1160 D CA 1.015 55.015 54.000 -0.000 0.000 0.894 1160 D CB 0.112 40.928 40.800 0.028 0.000 0.909 1160 D HN 0.737 nan 8.370 nan 0.000 0.520 1161 T N -4.006 110.501 114.554 -0.079 0.000 2.916 1161 T HA 0.299 4.649 4.350 0.000 0.000 0.292 1161 T C 0.513 175.158 174.700 -0.091 0.000 1.055 1161 T CA -0.914 61.155 62.100 -0.053 0.000 1.009 1161 T CB 1.285 70.111 68.868 -0.070 0.000 1.118 1161 T HN -0.110 nan 8.240 nan 0.000 0.497 1162 F N 0.089 119.918 119.950 -0.202 0.000 2.335 1162 F HA 0.201 4.728 4.527 0.000 0.000 0.296 1162 F C 1.008 176.490 175.800 -0.530 0.000 1.091 1162 F CA 0.668 58.435 58.000 -0.388 0.000 1.399 1162 F CB -0.081 38.643 39.000 -0.461 0.000 1.067 1162 F HN 0.680 nan 8.300 nan 0.000 0.520 1163 Y N 0.819 121.076 120.300 -0.070 0.000 2.380 1163 Y HA 0.141 4.691 4.550 0.000 0.000 0.255 1163 Y C -0.409 175.310 175.900 -0.302 0.000 1.051 1163 Y CA 0.495 58.501 58.100 -0.156 0.000 1.097 1163 Y CB -2.001 36.457 38.460 -0.003 0.000 1.034 1163 Y HN -0.211 nan 8.280 nan 0.000 0.479 1164 P HA -0.108 nan 4.420 nan 0.000 0.217 1164 P C 1.474 178.490 177.300 -0.474 0.000 1.150 1164 P CA 2.230 65.186 63.100 -0.240 0.000 0.832 1164 P CB -0.247 31.370 31.700 -0.139 0.000 0.787 1165 G N -0.128 108.296 108.800 -0.625 0.000 2.509 1165 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 1165 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 1165 G C 1.336 175.809 174.900 -0.711 0.000 1.124 1165 G CA 0.254 44.746 45.100 -1.013 0.000 0.776 1165 G HN 0.372 nan 8.290 nan 0.000 0.547 1166 Q N -0.443 118.913 119.800 -0.741 0.000 2.189 1166 Q HA 0.210 4.550 4.340 0.000 0.000 0.221 1166 Q C -0.028 175.625 176.000 -0.579 0.000 0.848 1166 Q CA -0.300 54.822 55.803 -1.136 0.000 1.007 1166 Q CB 0.415 28.391 28.738 -1.270 0.000 1.116 1166 Q HN 0.551 nan 8.270 nan 0.000 0.481 1167 E N 1.625 121.608 120.200 -0.360 0.000 2.269 1167 E HA -0.241 4.109 4.350 0.000 0.000 0.223 1167 E C -0.897 175.511 176.600 -0.321 0.000 1.244 1167 E CA 0.190 56.425 56.400 -0.274 0.000 0.713 1167 E CB -0.351 29.336 29.700 -0.023 0.000 1.178 1167 E HN 0.350 nan 8.360 nan 0.000 0.370 1168 R N 0.127 120.425 120.500 -0.336 0.000 2.254 1168 R HA 0.185 4.525 4.340 0.000 0.000 0.318 1168 R C 0.308 176.462 176.300 -0.243 0.000 1.031 1168 R CA -0.168 55.825 56.100 -0.177 0.000 0.905 1168 R CB 0.483 30.738 30.300 -0.074 0.000 1.050 1168 R HN 0.203 nan 8.270 nan 0.000 0.456 1169 Y N -0.364 119.965 120.300 0.048 0.000 2.458 1169 Y HA 0.025 4.575 4.550 0.000 0.000 0.254 1169 Y C 0.704 176.631 175.900 0.045 0.000 1.120 1169 Y CA -0.051 58.074 58.100 0.041 0.000 1.282 1169 Y CB 0.449 38.923 38.460 0.024 0.000 1.109 1169 Y HN 0.501 nan 8.280 nan 0.000 0.526 1170 D N 1.498 122.011 120.400 0.188 0.000 2.558 1170 D HA 0.142 4.782 4.640 0.000 0.000 0.221 1170 D C -0.046 176.319 176.300 0.109 0.000 1.143 1170 D CA 0.183 54.267 54.000 0.140 0.000 1.010 1170 D CB -0.165 40.717 40.800 0.136 0.000 1.068 1170 D HN 0.257 nan 8.370 nan 0.000 0.511 1171 T N -1.608 112.978 114.554 0.053 0.000 2.696 1171 T HA 0.151 4.501 4.350 0.000 0.000 0.291 1171 T C 0.879 175.582 174.700 0.006 0.000 1.095 1171 T CA -0.824 61.258 62.100 -0.030 0.000 1.026 1171 T CB 0.290 69.117 68.868 -0.068 0.000 1.390 1171 T HN 0.139 nan 8.240 nan 0.000 0.513 1172 Y N 1.338 121.568 120.300 -0.115 0.000 2.181 1172 Y HA -0.117 4.433 4.550 0.000 0.000 0.288 1172 Y C 2.711 178.590 175.900 -0.035 0.000 1.146 1172 Y CA 2.560 60.617 58.100 -0.072 0.000 1.164 1172 Y CB -0.188 38.219 38.460 -0.088 0.000 0.982 1172 Y HN 0.731 nan 8.280 nan 0.000 0.515 1173 S N -1.072 114.530 115.700 -0.163 0.000 2.458 1173 S HA 0.168 4.638 4.470 0.000 0.000 0.223 1173 S C 1.792 176.330 174.600 -0.102 0.000 1.019 1173 S CA 0.540 58.616 58.200 -0.207 0.000 0.937 1173 S CB -0.348 62.825 63.200 -0.044 0.000 0.788 1173 S HN 0.953 nan 8.310 nan 0.000 0.511 1174 G N 2.079 110.865 108.800 -0.024 0.000 2.153 1174 G HA2 -0.311 3.649 3.960 0.000 0.000 0.252 1174 G HA3 -0.311 3.649 3.960 0.000 0.000 0.252 1174 G C -0.019 174.979 174.900 0.163 0.000 0.994 1174 G CA 0.496 45.635 45.100 0.065 0.000 0.698 1174 G HN 1.022 nan 8.290 nan 0.000 0.521 1175 R N -1.531 119.036 120.500 0.112 0.000 2.808 1175 R HA 0.791 5.131 4.340 0.000 0.000 0.272 1175 R C -1.359 174.971 176.300 0.051 0.000 0.995 1175 R CA -0.891 55.302 56.100 0.156 0.000 0.917 1175 R CB 1.960 32.320 30.300 0.101 0.000 1.217 1175 R HN 0.281 nan 8.270 nan 0.000 0.471 1176 V N 2.363 122.324 119.914 0.079 0.000 2.604 1176 V HA 0.281 4.401 4.120 0.000 0.000 0.305 1176 V C 0.066 176.225 176.094 0.109 0.000 1.043 1176 V CA -1.038 61.260 62.300 -0.004 0.000 0.888 1176 V CB 1.744 33.456 31.823 -0.185 0.000 0.995 1176 V HN 0.672 nan 8.190 nan 0.000 0.429 1177 V N 5.781 125.778 119.914 0.139 0.000 2.814 1177 V HA 0.012 4.132 4.120 0.000 0.000 0.307 1177 V C 1.925 178.130 176.094 0.185 0.000 1.089 1177 V CA 0.785 63.191 62.300 0.176 0.000 1.212 1177 V CB 0.768 32.728 31.823 0.227 0.000 0.912 1177 V HN 0.980 nan 8.190 nan 0.000 0.497 1178 R N 3.704 124.285 120.500 0.135 0.000 2.133 1178 R HA -0.291 4.049 4.340 0.000 0.000 0.245 1178 R C 1.966 178.313 176.300 0.080 0.000 1.137 1178 R CA 2.862 59.022 56.100 0.099 0.000 0.947 1178 R CB -0.729 29.616 30.300 0.076 0.000 0.865 1178 R HN 1.012 nan 8.270 nan 0.000 0.437 1179 H N -0.866 118.190 119.070 -0.024 0.000 2.394 1179 H HA -0.176 4.380 4.556 0.000 0.000 0.297 1179 H C 1.283 176.431 175.328 -0.299 0.000 1.113 1179 H CA 2.478 58.414 56.048 -0.187 0.000 1.277 1179 H CB -0.292 29.305 29.762 -0.276 0.000 1.370 1179 H HN 0.310 nan 8.280 nan 0.000 0.506 1180 F N -0.268 119.657 119.950 -0.041 0.000 2.695 1180 F HA 0.227 4.754 4.527 0.000 0.000 0.303 1180 F C 0.991 176.755 175.800 -0.059 0.000 1.091 1180 F CA -0.245 57.703 58.000 -0.085 0.000 1.300 1180 F CB 0.324 39.325 39.000 0.001 0.000 1.071 1180 F HN -0.149 nan 8.300 nan 0.000 0.578 1181 K N 0.574 121.040 120.400 0.110 0.000 2.436 1181 K HA 0.255 4.575 4.320 0.000 0.000 0.282 1181 K C 1.117 177.740 176.600 0.040 0.000 1.044 1181 K CA 0.910 57.270 56.287 0.122 0.000 1.028 1181 K CB 0.135 32.704 32.500 0.115 0.000 0.919 1181 K HN 0.359 nan 8.250 nan 0.000 0.474 1182 G N 2.135 110.976 108.800 0.069 0.000 2.162 1182 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 1182 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 1182 G C 0.806 175.639 174.900 -0.112 0.000 0.976 1182 G CA 0.815 45.909 45.100 -0.011 0.000 0.655 1182 G HN 0.718 nan 8.290 nan 0.000 0.533 1183 S N -0.699 114.937 115.700 -0.106 0.000 2.387 1183 S HA 0.053 4.523 4.470 0.000 0.000 0.226 1183 S C 2.277 176.648 174.600 -0.381 0.000 1.026 1183 S CA 1.612 59.616 58.200 -0.326 0.000 0.972 1183 S CB -0.259 62.887 63.200 -0.090 0.000 0.814 1183 S HN 0.738 nan 8.310 nan 0.000 0.477 1184 M N 1.696 121.312 119.600 0.027 0.000 2.086 1184 M HA -0.112 4.368 4.480 0.000 0.000 0.261 1184 M C 2.359 178.677 176.300 0.030 0.000 1.067 1184 M CA 2.152 57.562 55.300 0.184 0.000 1.116 1184 M CB -0.310 32.457 32.600 0.279 0.000 1.348 1184 M HN 0.514 nan 8.290 nan 0.000 0.407 1185 E N -0.082 120.105 120.200 -0.022 0.000 2.118 1185 E HA -0.244 4.106 4.350 0.000 0.000 0.195 1185 E C 1.843 178.385 176.600 -0.096 0.000 0.992 1185 E CA 1.411 57.788 56.400 -0.038 0.000 0.804 1185 E CB -0.048 29.631 29.700 -0.034 0.000 0.741 1185 E HN 0.571 nan 8.360 nan 0.000 0.458 1186 E N -0.159 119.896 120.200 -0.242 0.000 2.028 1186 E HA -0.182 4.168 4.350 0.000 0.000 0.191 1186 E C 1.876 178.371 176.600 -0.176 0.000 0.988 1186 E CA 1.326 57.538 56.400 -0.312 0.000 0.799 1186 E CB -0.328 29.036 29.700 -0.560 0.000 0.755 1186 E HN 0.504 nan 8.360 nan 0.000 0.447 1187 W N 1.339 122.632 121.300 -0.012 0.000 2.342 1187 W HA -0.194 4.466 4.660 0.000 0.000 0.297 1187 W C 2.588 179.069 176.519 -0.064 0.000 1.213 1187 W CA 0.280 57.593 57.345 -0.052 0.000 1.251 1187 W CB -0.320 29.070 29.460 -0.118 0.000 1.136 1187 W HN 0.207 nan 8.180 nan 0.000 0.526 1188 Q N 0.565 120.446 119.800 0.136 0.000 2.030 1188 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 1188 Q C 2.498 178.533 176.000 0.058 0.000 0.986 1188 Q CA 2.349 58.192 55.803 0.067 0.000 0.843 1188 Q CB -0.554 28.208 28.738 0.040 0.000 0.904 1188 Q HN 0.289 nan 8.270 nan 0.000 0.420 1189 A N -0.056 122.787 122.820 0.038 0.000 2.019 1189 A HA -0.148 4.172 4.320 0.000 0.000 0.219 1189 A C 1.818 179.430 177.584 0.047 0.000 1.164 1189 A CA 1.288 53.341 52.037 0.028 0.000 0.644 1189 A CB -0.358 18.642 19.000 0.000 0.000 0.805 1189 A HN 0.393 nan 8.150 nan 0.000 0.449 1190 M N -1.377 118.272 119.600 0.082 0.000 2.561 1190 M HA 0.161 4.641 4.480 0.000 0.000 0.238 1190 M C 1.325 177.677 176.300 0.087 0.000 1.131 1190 M CA 0.778 56.138 55.300 0.101 0.000 1.046 1190 M CB 0.267 32.974 32.600 0.177 0.000 1.532 1190 M HN 0.626 nan 8.290 nan 0.000 0.497 1191 G N 0.367 109.212 108.800 0.076 0.000 2.176 1191 G HA2 -0.204 3.756 3.960 0.000 0.000 0.253 1191 G HA3 -0.204 3.756 3.960 0.000 0.000 0.253 1191 G C 0.095 175.021 174.900 0.044 0.000 0.979 1191 G CA -0.190 44.948 45.100 0.063 0.000 0.641 1191 G HN 0.295 nan 8.290 nan 0.000 0.530 1192 V N 1.872 121.808 119.914 0.038 0.000 2.673 1192 V HA 0.191 4.311 4.120 0.000 0.000 0.303 1192 V C 1.865 177.913 176.094 -0.077 0.000 1.046 1192 V CA 1.211 63.490 62.300 -0.035 0.000 1.126 1192 V CB 1.210 32.993 31.823 -0.067 0.000 0.934 1192 V HN 0.401 nan 8.190 nan 0.000 0.487 1193 M N 3.181 122.719 119.600 -0.103 0.000 2.287 1193 M HA 0.102 4.582 4.480 0.000 0.000 0.266 1193 M C 0.622 176.822 176.300 -0.166 0.000 1.079 1193 M CA 1.011 56.235 55.300 -0.127 0.000 1.146 1193 M CB 0.015 32.558 32.600 -0.096 0.000 1.374 1193 M HN 0.962 nan 8.290 nan 0.000 0.435 1194 N N -1.631 116.951 118.700 -0.198 0.000 3.185 1194 N HA 0.151 4.891 4.740 0.000 0.000 0.238 1194 N C -1.989 173.368 175.510 -0.256 0.000 1.451 1194 N CA -0.683 52.257 53.050 -0.184 0.000 0.888 1194 N CB 1.068 39.502 38.487 -0.088 0.000 1.413 1194 N HN 0.011 nan 8.380 nan 0.000 0.511 1195 Y N -0.333 119.918 120.300 -0.081 0.000 2.360 1195 Y HA 0.450 5.000 4.550 0.000 0.000 0.337 1195 Y C 0.346 176.195 175.900 -0.085 0.000 1.039 1195 Y CA -0.315 57.724 58.100 -0.101 0.000 1.109 1195 Y CB 1.670 40.053 38.460 -0.128 0.000 1.201 1195 Y HN 0.770 nan 8.280 nan 0.000 0.458 1196 E N 0.407 120.675 120.200 0.113 0.000 2.391 1196 E HA 0.486 4.836 4.350 0.000 0.000 0.256 1196 E C -0.971 175.656 176.600 0.046 0.000 0.975 1196 E CA -0.799 55.638 56.400 0.062 0.000 0.881 1196 E CB 1.129 30.853 29.700 0.039 0.000 1.728 1196 E HN 0.530 nan 8.360 nan 0.000 0.446 1197 M N -0.566 119.054 119.600 0.034 0.000 2.340 1197 M HA 0.348 4.828 4.480 0.000 0.000 0.345 1197 M C -0.158 176.152 176.300 0.017 0.000 1.008 1197 M CA 0.219 55.533 55.300 0.024 0.000 0.987 1197 M CB 0.697 33.316 32.600 0.031 0.000 1.598 1197 M HN 0.500 nan 8.290 nan 0.000 0.569 1198 E N -0.727 119.480 120.200 0.013 0.000 2.535 1198 E HA 0.070 4.420 4.350 0.000 0.000 0.216 1198 E C 1.802 178.399 176.600 -0.005 0.000 0.845 1198 E CA 0.543 56.946 56.400 0.005 0.000 1.306 1198 E CB 0.439 30.144 29.700 0.008 0.000 1.291 1198 E HN 0.306 nan 8.360 nan 0.000 0.635 1199 S N 0.789 116.487 115.700 -0.003 0.000 2.383 1199 S HA -0.078 4.392 4.470 0.000 0.000 0.227 1199 S C 2.232 176.826 174.600 -0.011 0.000 1.026 1199 S CA 0.887 59.081 58.200 -0.009 0.000 0.981 1199 S CB -0.283 62.913 63.200 -0.006 0.000 0.818 1199 S HN 0.226 nan 8.310 nan 0.000 0.472 1200 A N 1.899 124.717 122.820 -0.003 0.000 1.883 1200 A HA -0.078 4.242 4.320 0.000 0.000 0.217 1200 A C 2.444 180.033 177.584 0.008 0.000 1.186 1200 A CA 2.260 54.303 52.037 0.010 0.000 0.624 1200 A CB -1.707 17.305 19.000 0.021 0.000 0.822 1200 A HN 0.560 nan 8.150 nan 0.000 0.444 1201 T N -0.158 114.394 114.554 -0.004 0.000 2.701 1201 T HA -0.096 4.254 4.350 0.000 0.000 0.263 1201 T C 1.869 176.496 174.700 -0.121 0.000 1.040 1201 T CA 1.420 63.505 62.100 -0.026 0.000 1.147 1201 T CB -0.410 68.452 68.868 -0.009 0.000 0.865 1201 T HN 0.327 nan 8.240 nan 0.000 0.426 1202 L N 1.291 122.447 121.223 -0.111 0.000 1.970 1202 L HA -0.041 4.299 4.340 0.000 0.000 0.212 1202 L C 2.209 178.985 176.870 -0.156 0.000 1.071 1202 L CA 1.768 56.508 54.840 -0.166 0.000 0.751 1202 L CB -0.824 41.173 42.059 -0.104 0.000 0.889 1202 L HN 0.252 nan 8.230 nan 0.000 0.432 1203 L N -1.327 119.854 121.223 -0.070 0.000 2.083 1203 L HA -0.197 4.143 4.340 0.000 0.000 0.209 1203 L C 2.328 179.192 176.870 -0.010 0.000 1.083 1203 L CA 1.694 56.521 54.840 -0.021 0.000 0.752 1203 L CB -1.203 40.868 42.059 0.020 0.000 0.899 1203 L HN 0.329 nan 8.230 nan 0.000 0.433 1204 T N 0.449 114.990 114.554 -0.022 0.000 2.777 1204 T HA -0.179 4.171 4.350 0.000 0.000 0.266 1204 T C 1.869 176.458 174.700 -0.185 0.000 1.040 1204 T CA 1.773 63.869 62.100 -0.007 0.000 1.141 1204 T CB -0.196 68.699 68.868 0.044 0.000 0.868 1204 T HN 0.446 nan 8.240 nan 0.000 0.444 1205 M N 0.360 119.727 119.600 -0.388 0.000 2.229 1205 M HA -0.012 4.468 4.480 0.000 0.000 0.264 1205 M C 2.215 178.245 176.300 -0.450 0.000 1.063 1205 M CA 1.478 56.315 55.300 -0.772 0.000 1.114 1205 M CB -1.053 30.613 32.600 -1.556 0.000 1.387 1205 M HN 0.178 nan 8.290 nan 0.000 0.420 1206 C N 1.544 120.664 119.300 -0.299 0.000 2.476 1206 C HA 0.113 4.573 4.460 0.000 0.000 0.278 1206 C C 3.280 178.248 174.990 -0.037 0.000 1.274 1206 C CA 1.035 59.963 59.018 -0.150 0.000 1.713 1206 C CB -1.331 26.355 27.740 -0.090 0.000 2.039 1206 C HN 0.766 nan 8.230 nan 0.000 0.484 1207 A N 1.061 123.893 122.820 0.021 0.000 2.019 1207 A HA -0.138 4.182 4.320 0.000 0.000 0.219 1207 A C 2.165 179.843 177.584 0.155 0.000 1.164 1207 A CA 2.188 54.314 52.037 0.149 0.000 0.644 1207 A CB -0.595 18.584 19.000 0.297 0.000 0.805 1207 A HN 0.726 nan 8.150 nan 0.000 0.449 1208 S N -1.966 113.705 115.700 -0.049 0.000 2.556 1208 S HA 0.162 4.632 4.470 0.000 0.000 0.216 1208 S C 0.994 175.556 174.600 -0.063 0.000 0.970 1208 S CA 0.244 58.343 58.200 -0.170 0.000 0.912 1208 S CB 0.074 62.973 63.200 -0.502 0.000 0.790 1208 S HN 0.635 nan 8.310 nan 0.000 0.504 1209 Q N 0.312 120.092 119.800 -0.034 0.000 2.118 1209 Q HA 0.357 4.697 4.340 0.000 0.000 0.219 1209 Q C 0.723 176.741 176.000 0.029 0.000 0.794 1209 Q CA 0.079 55.880 55.803 -0.003 0.000 1.035 1209 Q CB 1.057 29.779 28.738 -0.026 0.000 1.177 1209 Q HN 0.644 nan 8.270 nan 0.000 0.478 1210 G N 1.464 110.291 108.800 0.046 0.000 2.160 1210 G HA2 -0.267 3.693 3.960 0.000 0.000 0.251 1210 G HA3 -0.267 3.693 3.960 0.000 0.000 0.251 1210 G C -0.113 174.830 174.900 0.072 0.000 1.008 1210 G CA 0.107 45.243 45.100 0.061 0.000 0.724 1210 G HN 0.257 nan 8.290 nan 0.000 0.514 1211 L N -0.183 121.087 121.223 0.077 0.000 2.325 1211 L HA 0.614 4.954 4.340 0.000 0.000 0.278 1211 L C 0.925 177.876 176.870 0.134 0.000 1.023 1211 L CA -1.078 53.841 54.840 0.131 0.000 0.811 1211 L CB 1.376 43.542 42.059 0.179 0.000 1.249 1211 L HN 0.049 nan 8.230 nan 0.000 0.431 1212 R N 2.145 122.737 120.500 0.154 0.000 2.254 1212 R HA 0.735 5.075 4.340 0.000 0.000 0.318 1212 R C -0.634 175.768 176.300 0.169 0.000 1.031 1212 R CA -0.408 55.767 56.100 0.125 0.000 0.905 1212 R CB 1.507 31.856 30.300 0.082 0.000 1.050 1212 R HN 0.717 nan 8.270 nan 0.000 0.456 1213 A N 1.587 124.482 122.820 0.125 0.000 2.475 1213 A HA 0.823 5.143 4.320 0.000 0.000 0.301 1213 A C -0.726 176.903 177.584 0.074 0.000 1.059 1213 A CA -0.654 51.458 52.037 0.124 0.000 0.710 1213 A CB 2.233 21.282 19.000 0.083 0.000 1.288 1213 A HN 0.759 nan 8.150 nan 0.000 0.408 1214 G N 0.476 109.316 108.800 0.066 0.000 2.672 1214 G HA2 0.633 4.594 3.960 0.000 0.000 0.292 1214 G HA3 0.633 4.594 3.960 0.000 0.000 0.292 1214 G C -1.268 173.652 174.900 0.033 0.000 1.375 1214 G CA -0.469 44.652 45.100 0.035 0.000 0.890 1214 G HN 0.574 nan 8.290 nan 0.000 0.476 1215 M N 1.277 120.889 119.600 0.020 0.000 2.326 1215 M HA 0.559 5.039 4.480 0.000 0.000 0.292 1215 M C -1.596 174.711 176.300 0.013 0.000 1.081 1215 M CA -0.779 54.532 55.300 0.018 0.000 0.919 1215 M CB 1.856 34.464 32.600 0.014 0.000 1.634 1215 M HN 0.479 nan 8.290 nan 0.000 0.451 1216 V N 3.125 123.049 119.914 0.015 0.000 2.841 1216 V HA 0.987 5.107 4.120 0.000 0.000 0.310 1216 V C -1.558 174.547 176.094 0.019 0.000 1.090 1216 V CA -0.246 62.063 62.300 0.015 0.000 0.930 1216 V CB 2.027 33.856 31.823 0.010 0.000 1.014 1216 V HN 1.009 nan 8.190 nan 0.000 0.425 1217 A N 3.794 126.627 122.820 0.022 0.000 2.572 1217 A HA 0.929 5.249 4.320 0.000 0.000 0.295 1217 A C -0.250 177.352 177.584 0.030 0.000 1.072 1217 A CA -0.151 51.900 52.037 0.023 0.000 0.691 1217 A CB 1.898 20.909 19.000 0.019 0.000 1.291 1217 A HN 1.589 nan 8.150 nan 0.000 0.404 1218 G N -0.066 108.751 108.800 0.028 0.000 2.348 1218 G HA2 0.529 4.489 3.960 0.000 0.000 0.312 1218 G HA3 0.529 4.489 3.960 0.000 0.000 0.312 1218 G C -0.559 174.351 174.900 0.017 0.000 1.126 1218 G CA -0.379 44.738 45.100 0.028 0.000 0.865 1218 G HN 0.927 nan 8.290 nan 0.000 0.474 1219 V N 3.415 123.338 119.914 0.014 0.000 2.427 1219 V HA 0.109 4.229 4.120 0.000 0.000 0.268 1219 V C 1.265 177.358 176.094 -0.002 0.000 1.046 1219 V CA 0.021 62.322 62.300 0.003 0.000 0.970 1219 V CB 0.570 32.389 31.823 -0.006 0.000 1.001 1219 V HN 0.771 nan 8.190 nan 0.000 0.476 1220 I N 3.468 124.040 120.570 0.004 0.000 3.708 1220 I HA 0.453 4.623 4.170 0.000 0.000 0.302 1220 I C 0.407 176.528 176.117 0.007 0.000 1.255 1220 I CA 0.531 61.834 61.300 0.005 0.000 1.362 1220 I CB 0.771 38.779 38.000 0.012 0.000 1.100 1220 I HN 0.412 nan 8.210 nan 0.000 0.434 1221 V N 1.025 120.943 119.914 0.006 0.000 3.087 1221 V HA 0.459 4.579 4.120 0.000 0.000 0.306 1221 V C -1.699 174.392 176.094 -0.006 0.000 1.187 1221 V CA -0.653 61.651 62.300 0.005 0.000 0.999 1221 V CB 2.413 34.247 31.823 0.018 0.000 1.049 1221 V HN 0.341 nan 8.190 nan 0.000 0.431 1222 N N 3.732 122.427 118.700 -0.008 0.000 2.446 1222 N HA 0.369 5.109 4.740 0.000 0.000 0.265 1222 N C 0.565 176.074 175.510 -0.001 0.000 0.975 1222 N CA -0.609 52.432 53.050 -0.016 0.000 0.928 1222 N CB 1.721 40.192 38.487 -0.027 0.000 1.160 1222 N HN 0.560 nan 8.380 nan 0.000 0.495 1223 R N 0.693 121.197 120.500 0.006 0.000 2.237 1223 R HA -0.055 4.285 4.340 0.000 0.000 0.219 1223 R C 1.433 177.749 176.300 0.028 0.000 1.080 1223 R CA 0.958 57.073 56.100 0.025 0.000 0.995 1223 R CB -0.753 29.582 30.300 0.058 0.000 0.875 1223 R HN 0.658 nan 8.270 nan 0.000 0.462 1224 T N -1.427 113.136 114.554 0.015 0.000 3.215 1224 T HA -0.009 4.341 4.350 0.000 0.000 0.254 1224 T C 1.298 176.007 174.700 0.016 0.000 1.149 1224 T CA 0.479 62.589 62.100 0.016 0.000 1.042 1224 T CB 0.119 68.992 68.868 0.008 0.000 0.966 1224 T HN 0.354 nan 8.240 nan 0.000 0.534 1225 Q N -0.889 118.920 119.800 0.016 0.000 2.215 1225 Q HA 0.357 4.697 4.340 0.000 0.000 0.257 1225 Q C 0.183 176.196 176.000 0.022 0.000 0.792 1225 Q CA -0.191 55.622 55.803 0.017 0.000 0.958 1225 Q CB 0.846 29.591 28.738 0.012 0.000 1.158 1225 Q HN 0.491 nan 8.270 nan 0.000 0.490 1226 Q N -0.279 119.535 119.800 0.024 0.000 2.426 1226 Q HA 0.274 4.614 4.340 0.000 0.000 0.278 1226 Q C -0.484 175.532 176.000 0.027 0.000 1.007 1226 Q CA -0.199 55.621 55.803 0.029 0.000 0.850 1226 Q CB 2.724 31.478 28.738 0.027 0.000 1.427 1226 Q HN 0.053 nan 8.270 nan 0.000 0.391 1227 E N 0.867 121.088 120.200 0.036 0.000 2.038 1227 E HA 0.098 4.448 4.350 0.000 0.000 0.190 1227 E C 0.177 176.790 176.600 0.022 0.000 0.967 1227 E CA 0.439 56.849 56.400 0.016 0.000 0.816 1227 E CB 0.475 30.204 29.700 0.048 0.000 0.784 1227 E HN 0.363 nan 8.360 nan 0.000 0.456 1228 I N 3.461 124.077 120.570 0.077 0.000 2.396 1228 I HA 0.140 4.310 4.170 0.000 0.000 0.289 1228 I C -1.877 174.288 176.117 0.079 0.000 1.056 1228 I CA -2.065 59.304 61.300 0.115 0.000 1.365 1228 I CB 0.022 38.102 38.000 0.135 0.000 1.407 1228 I HN -0.036 nan 8.210 nan 0.000 0.509 1235 K N 0.765 121.149 120.400 -0.028 0.000 2.288 1235 K HA -0.008 4.312 4.320 0.000 0.000 0.201 1235 K C 1.539 178.124 176.600 -0.025 0.000 1.048 1235 K CA 1.417 57.690 56.287 -0.023 0.000 0.956 1235 K CB 0.102 32.591 32.500 -0.019 0.000 0.746 1235 K HN 0.514 nan 8.250 nan 0.000 0.461 1236 Q N -0.651 119.124 119.800 -0.041 0.000 2.389 1236 Q HA -0.041 4.299 4.340 0.000 0.000 0.204 1236 Q C 1.362 177.298 176.000 -0.108 0.000 0.944 1236 Q CA 0.956 56.726 55.803 -0.054 0.000 0.908 1236 Q CB 0.472 29.166 28.738 -0.075 0.000 1.002 1236 Q HN 0.314 nan 8.270 nan 0.000 0.493 1237 T N 1.142 115.632 114.554 -0.106 0.000 2.770 1237 T HA -0.164 4.186 4.350 0.000 0.000 0.263 1237 T C 1.578 176.273 174.700 -0.009 0.000 1.039 1237 T CA 1.608 63.644 62.100 -0.107 0.000 1.142 1237 T CB -0.086 68.739 68.868 -0.071 0.000 0.868 1237 T HN 0.541 nan 8.240 nan 0.000 0.435 1238 E N 0.869 121.069 120.200 -0.000 0.000 2.274 1238 E HA 0.012 4.362 4.350 0.000 0.000 0.194 1238 E C 2.229 178.850 176.600 0.034 0.000 0.996 1238 E CA 0.980 57.391 56.400 0.018 0.000 0.840 1238 E CB -0.299 29.402 29.700 0.002 0.000 0.772 1238 E HN 0.171 nan 8.360 nan 0.000 0.491 1239 S N -0.144 115.580 115.700 0.040 0.000 2.399 1239 S HA -0.159 4.311 4.470 0.000 0.000 0.231 1239 S C 1.683 176.358 174.600 0.125 0.000 1.022 1239 S CA 0.977 59.214 58.200 0.062 0.000 0.983 1239 S CB -0.373 62.863 63.200 0.059 0.000 0.803 1239 S HN 0.467 nan 8.310 nan 0.000 0.480 1240 H N 0.078 119.141 119.070 -0.013 0.000 2.299 1240 H HA -0.014 4.542 4.556 0.000 0.000 0.302 1240 H C 2.479 177.800 175.328 -0.012 0.000 1.078 1240 H CA 1.078 57.120 56.048 -0.012 0.000 1.323 1240 H CB -0.155 29.602 29.762 -0.008 0.000 1.381 1240 H HN 0.465 nan 8.280 nan 0.000 0.498 1241 A N 0.590 123.487 122.820 0.129 0.000 1.908 1241 A HA -0.139 4.181 4.320 0.000 0.000 0.218 1241 A C 2.666 180.266 177.584 0.026 0.000 1.181 1241 A CA 1.537 53.609 52.037 0.059 0.000 0.627 1241 A CB -0.842 18.186 19.000 0.048 0.000 0.818 1241 A HN 0.208 nan 8.150 nan 0.000 0.445 1242 V N -0.232 119.696 119.914 0.023 0.000 2.295 1242 V HA -0.260 3.860 4.120 0.000 0.000 0.246 1242 V C 2.501 178.590 176.094 -0.008 0.000 1.049 1242 V CA 2.424 64.725 62.300 0.002 0.000 1.024 1242 V CB -0.642 31.177 31.823 -0.006 0.000 0.648 1242 V HN 0.584 nan 8.190 nan 0.000 0.447 1243 K N -0.200 120.195 120.400 -0.009 0.000 2.074 1243 K HA -0.166 4.154 4.320 0.000 0.000 0.209 1243 K C 1.943 178.519 176.600 -0.040 0.000 1.048 1243 K CA 1.766 58.034 56.287 -0.031 0.000 0.926 1243 K CB -0.320 32.148 32.500 -0.053 0.000 0.713 1243 K HN 0.406 nan 8.250 nan 0.000 0.444 1244 I N -0.446 120.101 120.570 -0.038 0.000 2.252 1244 I HA -0.260 3.910 4.170 0.000 0.000 0.245 1244 I C 2.172 178.273 176.117 -0.027 0.000 1.102 1244 I CA 0.816 62.093 61.300 -0.039 0.000 1.385 1244 I CB -0.179 37.803 38.000 -0.031 0.000 1.064 1244 I HN 0.034 nan 8.210 nan 0.000 0.414 1245 V N 0.337 120.242 119.914 -0.016 0.000 2.343 1245 V HA -0.216 3.904 4.120 0.000 0.000 0.247 1245 V C 2.379 178.463 176.094 -0.017 0.000 1.051 1245 V CA 1.708 64.001 62.300 -0.012 0.000 1.036 1245 V CB 0.116 31.938 31.823 -0.002 0.000 0.654 1245 V HN 0.212 nan 8.190 nan 0.000 0.451 1246 V N 0.031 119.933 119.914 -0.020 0.000 2.358 1246 V HA -0.203 3.917 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 2.245 64.532 62.300 -0.021 0.000 1.035 1246 V CB -0.664 31.146 31.823 -0.022 0.000 0.658 1246 V HN 0.664 nan 8.190 nan 0.000 0.452 1247 E N 0.808 120.990 120.200 -0.030 0.000 2.106 1247 E HA -0.141 4.209 4.350 0.000 0.000 0.192 1247 E C 2.080 178.660 176.600 -0.033 0.000 0.984 1247 E CA 1.563 57.943 56.400 -0.033 0.000 0.806 1247 E CB -0.414 29.261 29.700 -0.041 0.000 0.750 1247 E HN 0.512 nan 8.360 nan 0.000 0.458 1248 A N 0.789 123.589 122.820 -0.033 0.000 1.898 1248 A HA 0.034 4.354 4.320 0.000 0.000 0.216 1248 A C 2.457 180.021 177.584 -0.032 0.000 1.181 1248 A CA 1.853 53.869 52.037 -0.036 0.000 0.620 1248 A CB -1.016 17.963 19.000 -0.034 0.000 0.819 1248 A HN 0.372 nan 8.150 nan 0.000 0.442 1249 A N -0.186 122.618 122.820 -0.027 0.000 1.892 1249 A HA -0.237 4.083 4.320 0.000 0.000 0.218 1249 A C 2.208 179.776 177.584 -0.027 0.000 1.188 1249 A CA 1.924 53.945 52.037 -0.027 0.000 0.631 1249 A CB -0.551 18.434 19.000 -0.024 0.000 0.822 1249 A HN 0.527 nan 8.150 nan 0.000 0.447 1250 R N -0.788 119.697 120.500 -0.025 0.000 2.113 1250 R HA -0.174 4.166 4.340 0.000 0.000 0.244 1250 R C 2.323 178.609 176.300 -0.024 0.000 1.142 1250 R CA 2.120 58.206 56.100 -0.023 0.000 0.953 1250 R CB -0.223 30.064 30.300 -0.023 0.000 0.860 1250 R HN 0.538 nan 8.270 nan 0.000 0.438 1251 R N -0.351 120.132 120.500 -0.028 0.000 2.276 1251 R HA 0.017 4.357 4.340 0.000 0.000 0.203 1251 R C 1.417 177.700 176.300 -0.028 0.000 1.017 1251 R CA 0.620 56.703 56.100 -0.029 0.000 1.010 1251 R CB 0.175 30.454 30.300 -0.036 0.000 0.900 1251 R HN 0.222 nan 8.270 nan 0.000 0.469 1252 L N 0.235 121.441 121.223 -0.029 0.000 2.640 1252 L HA 0.206 4.546 4.340 0.000 0.000 0.230 1252 L C 0.432 177.287 176.870 -0.025 0.000 1.123 1252 L CA -0.212 54.612 54.840 -0.027 0.000 0.900 1252 L CB 0.163 42.204 42.059 -0.030 0.000 1.146 1252 L HN 0.058 nan 8.230 nan 0.000 0.484 1253 L N 0.000 121.209 121.223 -0.024 0.000 2.949 1253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 1253 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 1253 L HN 0.000 nan 8.230 nan 0.000 0.502