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 1sj9_1_A DATA FIRST_RESID 1004 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET 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 0.000 174.628 174.600 0.047 0.000 1.055 1004 S CA 0.000 58.227 58.200 0.045 0.000 1.107 1004 S CB 0.000 63.210 63.200 0.017 0.000 0.593 1005 D N 0.850 121.287 120.400 0.061 0.000 2.979 1005 D HA 0.320 4.970 4.640 0.017 0.000 0.184 1005 D C 1.559 177.921 176.300 0.104 0.000 1.417 1005 D CA 1.131 55.170 54.000 0.064 0.000 1.527 1005 D CB -0.045 40.781 40.800 0.043 0.000 1.199 1005 D HN 0.086 nan 8.370 nan 0.000 0.198 1006 V N -1.515 118.476 119.914 0.129 0.000 2.597 1006 V HA 0.391 4.521 4.120 0.017 0.000 0.220 1006 V C 1.464 177.743 176.094 0.309 0.000 1.134 1006 V CA 1.217 63.631 62.300 0.190 0.000 1.159 1006 V CB -0.169 31.761 31.823 0.178 0.000 0.788 1006 V HN 0.495 nan 8.190 nan 0.000 0.502 1007 F N -0.964 119.080 119.950 0.156 0.000 1.816 1007 F HA 0.126 4.663 4.527 0.016 0.000 0.242 1007 F C 1.871 177.759 175.800 0.146 0.000 1.274 1007 F CA 0.780 58.848 58.000 0.114 0.000 1.218 1007 F CB -0.542 38.475 39.000 0.029 0.000 2.085 1007 F HN 0.194 nan 8.300 nan 0.000 0.106 1008 H N 1.300 120.656 119.070 0.476 0.000 2.321 1008 H HA -0.164 4.403 4.556 0.018 0.000 0.295 1008 H C 1.836 177.376 175.328 0.353 0.000 1.102 1008 H CA 2.881 59.194 56.048 0.441 0.000 1.266 1008 H CB -0.423 29.691 29.762 0.587 0.000 1.363 1008 H HN 0.251 nan 8.280 nan 0.000 0.492 1009 L N -1.055 120.390 121.223 0.370 0.000 2.072 1009 L HA 0.089 4.439 4.340 0.017 0.000 0.205 1009 L C 1.544 178.411 176.870 -0.005 0.000 1.079 1009 L CA 1.591 56.548 54.840 0.194 0.000 0.752 1009 L CB -0.395 41.718 42.059 0.090 0.000 0.906 1009 L HN 0.588 nan 8.230 nan 0.000 0.436 1010 G N -0.577 108.163 108.800 -0.099 0.000 2.248 1010 G HA2 -0.208 3.762 3.960 0.017 0.000 0.252 1010 G HA3 -0.208 3.762 3.960 0.017 0.000 0.252 1010 G C -0.208 174.580 174.900 -0.186 0.000 1.085 1010 G CA 0.369 45.283 45.100 -0.309 0.000 0.845 1010 G HN 0.243 nan 8.290 nan 0.000 0.494 1011 L N -1.259 119.914 121.223 -0.083 0.000 2.503 1011 L HA 0.932 5.282 4.340 0.017 0.000 0.248 1011 L C 0.483 177.338 176.870 -0.025 0.000 1.126 1011 L CA -0.540 54.266 54.840 -0.057 0.000 0.929 1011 L CB 2.299 44.334 42.059 -0.040 0.000 1.544 1011 L HN 0.474 nan 8.230 nan 0.000 0.404 1012 T N -3.675 110.866 114.554 -0.022 0.000 2.787 1012 T HA 0.290 4.650 4.350 0.017 0.000 0.297 1012 T C 0.101 174.794 174.700 -0.011 0.000 1.221 1012 T CA -0.751 61.344 62.100 -0.008 0.000 1.006 1012 T CB 2.055 70.917 68.868 -0.010 0.000 1.328 1012 T HN 0.443 nan 8.240 nan 0.000 0.509 1013 K N 1.071 121.467 120.400 -0.006 0.000 2.057 1013 K HA -0.035 4.296 4.320 0.017 0.000 0.207 1013 K C 1.540 178.130 176.600 -0.016 0.000 1.049 1013 K CA 1.953 58.235 56.287 -0.009 0.000 0.931 1013 K CB -0.841 31.657 32.500 -0.004 0.000 0.714 1013 K HN 0.653 nan 8.250 nan 0.000 0.440 1014 N N -0.160 118.531 118.700 -0.016 0.000 2.551 1014 N HA -0.054 4.696 4.740 0.017 0.000 0.199 1014 N C -0.069 175.424 175.510 -0.028 0.000 1.277 1014 N CA 0.112 53.150 53.050 -0.020 0.000 0.870 1014 N CB 0.164 38.641 38.487 -0.018 0.000 1.028 1014 N HN 0.221 nan 8.380 nan 0.000 0.452 1015 D N -0.655 119.725 120.400 -0.033 0.000 2.423 1015 D HA 0.081 4.731 4.640 0.017 0.000 0.208 1015 D C 1.579 177.855 176.300 -0.041 0.000 1.068 1015 D CA 0.232 54.206 54.000 -0.043 0.000 0.860 1015 D CB 0.496 41.266 40.800 -0.051 0.000 0.992 1015 D HN 0.299 nan 8.370 nan 0.000 0.504 1016 L N -0.133 121.069 121.223 -0.034 0.000 2.307 1016 L HA 0.146 4.496 4.340 0.017 0.000 0.211 1016 L C 0.214 177.065 176.870 -0.032 0.000 1.099 1016 L CA 0.272 55.091 54.840 -0.035 0.000 0.816 1016 L CB -0.223 41.813 42.059 -0.038 0.000 0.952 1016 L HN -0.132 nan 8.230 nan 0.000 0.455 1017 Q N 0.314 120.097 119.800 -0.029 0.000 2.459 1017 Q HA -0.221 4.129 4.340 0.017 0.000 0.314 1017 Q C 1.041 177.026 176.000 -0.025 0.000 1.432 1017 Q CA 0.376 56.164 55.803 -0.025 0.000 0.823 1017 Q CB -1.903 26.820 28.738 -0.024 0.000 1.124 1017 Q HN 0.750 nan 8.270 nan 0.000 0.392 1018 G N -1.249 107.536 108.800 -0.025 0.000 2.189 1018 G HA2 -0.348 3.622 3.960 0.017 0.000 0.267 1018 G HA3 -0.348 3.622 3.960 0.017 0.000 0.267 1018 G C 0.431 175.310 174.900 -0.035 0.000 0.975 1018 G CA 0.511 45.595 45.100 -0.026 0.000 0.644 1018 G HN 1.367 nan 8.290 nan 0.000 0.537 1019 A N -0.147 122.648 122.820 -0.041 0.000 2.565 1019 A HA 0.475 4.805 4.320 0.017 0.000 0.237 1019 A C 1.240 178.779 177.584 -0.075 0.000 1.053 1019 A CA 1.766 53.770 52.037 -0.056 0.000 0.755 1019 A CB 0.204 19.168 19.000 -0.060 0.000 0.980 1019 A HN 1.510 nan 8.150 nan 0.000 0.506 1020 Q N 1.411 121.158 119.800 -0.090 0.000 2.185 1020 Q HA 0.505 4.855 4.340 0.017 0.000 0.234 1020 Q C -0.239 175.655 176.000 -0.177 0.000 0.819 1020 Q CA 0.109 55.846 55.803 -0.110 0.000 0.961 1020 Q CB 0.236 28.930 28.738 -0.073 0.000 1.140 1020 Q HN 0.533 nan 8.270 nan 0.000 0.492 1021 L N 1.192 122.310 121.223 -0.175 0.000 2.365 1021 L HA 0.927 5.278 4.340 0.017 0.000 0.273 1021 L C -1.482 175.235 176.870 -0.255 0.000 1.000 1021 L CA -1.017 53.688 54.840 -0.226 0.000 0.819 1021 L CB 2.039 44.017 42.059 -0.136 0.000 1.284 1021 L HN 0.191 nan 8.230 nan 0.000 0.418 1022 A N 4.949 127.538 122.820 -0.386 0.000 2.343 1022 A HA 0.744 5.074 4.320 0.017 0.000 0.316 1022 A C -1.244 176.258 177.584 -0.136 0.000 1.104 1022 A CA -0.482 51.383 52.037 -0.287 0.000 0.768 1022 A CB 1.118 19.854 19.000 -0.441 0.000 1.213 1022 A HN 0.491 nan 8.150 nan 0.000 0.456 1023 I N 2.672 123.217 120.570 -0.042 0.000 2.312 1023 I HA 0.347 4.528 4.170 0.017 0.000 0.290 1023 I C 0.099 176.242 176.117 0.044 0.000 1.008 1023 I CA -0.386 60.918 61.300 0.007 0.000 1.226 1023 I CB 1.626 39.627 38.000 0.002 0.000 1.371 1023 I HN 0.432 nan 8.210 nan 0.000 0.468 1024 V N 7.209 127.171 119.914 0.080 0.000 2.284 1024 V HA 0.686 4.816 4.120 0.017 0.000 0.274 1024 V C -2.627 173.501 176.094 0.058 0.000 1.023 1024 V CA -1.562 60.788 62.300 0.084 0.000 0.808 1024 V CB 0.751 32.657 31.823 0.139 0.000 1.035 1024 V HN 0.503 nan 8.190 nan 0.000 0.445 1025 P HA 0.430 nan 4.420 nan 0.000 0.284 1025 P C 0.733 178.062 177.300 0.049 0.000 1.287 1025 P CA 0.015 63.137 63.100 0.037 0.000 0.824 1025 P CB 2.370 34.084 31.700 0.023 0.000 1.180 1026 G N -0.633 108.196 108.800 0.047 0.000 2.447 1026 G HA2 -0.043 3.927 3.960 0.017 0.000 0.211 1026 G HA3 -0.043 3.927 3.960 0.017 0.000 0.211 1026 G C 0.341 175.280 174.900 0.065 0.000 1.184 1026 G CA 0.386 45.522 45.100 0.061 0.000 0.813 1026 G HN 0.449 nan 8.290 nan 0.000 0.540 1027 D N 0.837 121.263 120.400 0.043 0.000 2.383 1027 D HA 0.226 4.876 4.640 0.017 0.000 0.252 1027 D C -1.530 174.793 176.300 0.038 0.000 1.166 1027 D CA -1.732 52.289 54.000 0.035 0.000 0.879 1027 D CB 2.015 42.824 40.800 0.015 0.000 1.164 1027 D HN 0.019 nan 8.370 nan 0.000 0.462 1028 P HA 0.012 nan 4.420 nan 0.000 0.240 1028 P C 0.851 178.164 177.300 0.023 0.000 1.190 1028 P CA 0.300 63.438 63.100 0.063 0.000 0.781 1028 P CB 0.346 32.103 31.700 0.095 0.000 0.931 1029 E N 0.400 120.604 120.200 0.006 0.000 2.358 1029 E HA -0.088 4.272 4.350 0.017 0.000 0.195 1029 E C 1.053 177.619 176.600 -0.057 0.000 1.010 1029 E CA 0.498 56.888 56.400 -0.018 0.000 0.856 1029 E CB 0.144 29.839 29.700 -0.009 0.000 0.795 1029 E HN 0.058 nan 8.360 nan 0.000 0.504 1030 R N 0.135 120.603 120.500 -0.054 0.000 2.468 1030 R HA 0.133 4.484 4.340 0.017 0.000 0.280 1030 R C 1.640 177.870 176.300 -0.117 0.000 0.963 1030 R CA 0.054 56.107 56.100 -0.077 0.000 1.083 1030 R CB 0.569 30.845 30.300 -0.039 0.000 1.200 1030 R HN 0.078 nan 8.270 nan 0.000 0.541 1031 V N 0.893 120.717 119.914 -0.150 0.000 2.407 1031 V HA -0.165 3.965 4.120 0.017 0.000 0.245 1031 V C 2.380 178.218 176.094 -0.427 0.000 1.041 1031 V CA 1.763 63.947 62.300 -0.194 0.000 1.040 1031 V CB -0.244 31.519 31.823 -0.101 0.000 0.671 1031 V HN 0.329 nan 8.190 nan 0.000 0.455 1032 E N 0.376 120.161 120.200 -0.692 0.000 2.150 1032 E HA -0.284 4.076 4.350 0.017 0.000 0.193 1032 E C 2.141 178.433 176.600 -0.514 0.000 0.985 1032 E CA 1.169 56.957 56.400 -1.019 0.000 0.814 1032 E CB 0.027 29.107 29.700 -1.034 0.000 0.752 1032 E HN 0.373 nan 8.360 nan 0.000 0.466 1033 K N 0.816 121.030 120.400 -0.310 0.000 2.097 1033 K HA -0.054 4.276 4.320 0.017 0.000 0.205 1033 K C 1.758 178.276 176.600 -0.138 0.000 1.050 1033 K CA 1.154 57.331 56.287 -0.183 0.000 0.938 1033 K CB -0.210 32.217 32.500 -0.122 0.000 0.718 1033 K HN 0.225 nan 8.250 nan 0.000 0.442 1034 I N -0.046 120.443 120.570 -0.135 0.000 2.235 1034 I HA -0.142 4.038 4.170 0.017 0.000 0.241 1034 I C 2.097 178.172 176.117 -0.069 0.000 1.085 1034 I CA 1.068 62.321 61.300 -0.079 0.000 1.378 1034 I CB -0.401 37.566 38.000 -0.054 0.000 1.076 1034 I HN 0.139 nan 8.210 nan 0.000 0.415 1035 A N 0.796 123.559 122.820 -0.095 0.000 2.125 1035 A HA -0.055 4.275 4.320 0.017 0.000 0.219 1035 A C 2.432 180.005 177.584 -0.020 0.000 1.156 1035 A CA 1.451 53.479 52.037 -0.014 0.000 0.671 1035 A CB -0.627 18.419 19.000 0.077 0.000 0.794 1035 A HN 0.447 nan 8.150 nan 0.000 0.459 1036 A N -0.776 121.983 122.820 -0.102 0.000 2.019 1036 A HA 0.048 4.378 4.320 0.017 0.000 0.219 1036 A C 1.651 179.221 177.584 -0.024 0.000 1.164 1036 A CA 1.148 53.142 52.037 -0.072 0.000 0.644 1036 A CB -0.224 18.707 19.000 -0.114 0.000 0.805 1036 A HN 0.374 nan 8.150 nan 0.000 0.449 1037 L N -0.924 120.285 121.223 -0.022 0.000 2.611 1037 L HA 0.302 4.652 4.340 0.017 0.000 0.229 1037 L C 0.541 177.413 176.870 0.004 0.000 1.137 1037 L CA 0.613 55.448 54.840 -0.009 0.000 0.901 1037 L CB -1.110 40.941 42.059 -0.013 0.000 1.098 1037 L HN 0.460 nan 8.230 nan 0.000 0.456 1038 M N -1.008 118.601 119.600 0.016 0.000 2.777 1038 M HA 0.324 4.814 4.480 0.017 0.000 0.307 1038 M C -0.487 175.834 176.300 0.034 0.000 1.228 1038 M CA -0.855 54.459 55.300 0.023 0.000 0.871 1038 M CB 1.617 34.233 32.600 0.027 0.000 1.721 1038 M HN -0.100 nan 8.290 nan 0.000 0.487 1039 D N 1.242 121.659 120.400 0.028 0.000 2.302 1039 D HA 0.172 4.823 4.640 0.017 0.000 0.248 1039 D C -0.351 175.971 176.300 0.038 0.000 1.094 1039 D CA -0.134 53.884 54.000 0.029 0.000 0.897 1039 D CB 0.699 41.510 40.800 0.017 0.000 1.200 1039 D HN 0.500 nan 8.370 nan 0.000 0.429 1040 K N -0.626 119.797 120.400 0.039 0.000 3.077 1040 K HA -0.126 4.204 4.320 0.017 0.000 0.264 1040 K C -2.270 174.365 176.600 0.058 0.000 1.008 1040 K CA 0.068 56.377 56.287 0.037 0.000 0.740 1040 K CB -1.370 31.140 32.500 0.017 0.000 1.273 1040 K HN 0.456 nan 8.250 nan 0.000 0.477 1041 P HA 0.094 nan 4.420 nan 0.000 0.267 1041 P C -0.272 177.098 177.300 0.117 0.000 1.200 1041 P CA 0.093 63.318 63.100 0.210 0.000 0.772 1041 P CB 1.100 33.002 31.700 0.337 0.000 0.855 1042 V N 2.037 121.956 119.914 0.007 0.000 2.891 1042 V HA 0.262 4.392 4.120 0.017 0.000 0.304 1042 V C 0.017 175.646 176.094 -0.775 0.000 1.171 1042 V CA -0.851 61.236 62.300 -0.354 0.000 0.943 1042 V CB 2.215 33.918 31.823 -0.199 0.000 1.037 1042 V HN 0.531 nan 8.190 nan 0.000 0.427 1043 K N 3.196 122.820 120.400 -1.293 0.000 2.205 1043 K HA 0.595 4.925 4.320 0.017 0.000 0.279 1043 K C 0.094 176.345 176.600 -0.581 0.000 1.027 1043 K CA -0.425 55.013 56.287 -1.415 0.000 0.932 1043 K CB 1.031 32.721 32.500 -1.350 0.000 1.032 1043 K HN 0.669 nan 8.250 nan 0.000 0.466 1044 L N 2.166 123.166 121.223 -0.370 0.000 2.445 1044 L HA 0.421 4.771 4.340 0.017 0.000 0.207 1044 L C 0.445 177.220 176.870 -0.158 0.000 1.053 1044 L CA -0.214 54.505 54.840 -0.203 0.000 0.841 1044 L CB 0.418 42.400 42.059 -0.128 0.000 1.074 1044 L HN 0.669 nan 8.230 nan 0.000 0.479 1045 A N -1.040 121.708 122.820 -0.119 0.000 2.604 1045 A HA 0.572 4.902 4.320 0.017 0.000 0.295 1045 A C -0.214 177.361 177.584 -0.014 0.000 1.067 1045 A CA -0.096 51.862 52.037 -0.132 0.000 0.683 1045 A CB 1.664 20.517 19.000 -0.245 0.000 1.281 1045 A HN -0.153 nan 8.150 nan 0.000 0.407 1046 S N -0.475 115.250 115.700 0.041 0.000 2.847 1046 S HA 0.234 4.714 4.470 0.017 0.000 0.254 1046 S C 0.058 174.780 174.600 0.204 0.000 1.039 1046 S CA -0.133 58.152 58.200 0.141 0.000 1.113 1046 S CB -0.370 62.912 63.200 0.136 0.000 1.092 1046 S HN 0.768 nan 8.310 nan 0.000 0.620 1047 H N 2.057 121.132 119.070 0.007 0.000 3.125 1047 H HA 0.079 4.645 4.556 0.017 0.000 0.310 1047 H C 1.035 176.344 175.328 -0.032 0.000 0.980 1047 H CA 0.557 56.580 56.048 -0.042 0.000 1.422 1047 H CB 0.305 29.996 29.762 -0.118 0.000 1.432 1047 H HN 0.333 nan 8.280 nan 0.000 0.577 1048 R N 1.428 121.949 120.500 0.036 0.000 3.815 1048 R HA -0.354 3.996 4.340 0.017 0.000 0.470 1048 R C 1.182 177.464 176.300 -0.030 0.000 0.241 1048 R CA 1.801 57.868 56.100 -0.054 0.000 1.481 1048 R CB -0.748 29.443 30.300 -0.182 0.000 0.988 1048 R HN 0.733 nan 8.270 nan 0.000 0.570 1049 E N 0.055 120.182 120.200 -0.120 0.000 2.442 1049 E HA 0.172 4.532 4.350 0.017 0.000 0.195 1049 E C -0.195 176.546 176.600 0.235 0.000 1.030 1049 E CA 0.453 56.864 56.400 0.019 0.000 0.869 1049 E CB 0.109 29.809 29.700 -0.001 0.000 0.857 1049 E HN 0.330 nan 8.360 nan 0.000 0.505 1050 F N 1.150 121.161 119.950 0.101 0.000 2.509 1050 F HA 0.184 4.722 4.527 0.018 0.000 0.350 1050 F C 0.214 176.066 175.800 0.087 0.000 1.220 1050 F CA -0.403 57.654 58.000 0.096 0.000 1.151 1050 F CB 0.612 39.679 39.000 0.111 0.000 1.379 1050 F HN -0.219 nan 8.300 nan 0.000 0.610 1051 T N 2.382 117.102 114.554 0.278 0.000 2.779 1051 T HA 0.375 4.735 4.350 0.017 0.000 0.280 1051 T C -0.488 174.338 174.700 0.210 0.000 0.987 1051 T CA -0.648 61.583 62.100 0.218 0.000 0.966 1051 T CB 1.233 70.219 68.868 0.197 0.000 0.933 1051 T HN 0.548 nan 8.240 nan 0.000 0.442 1052 S N 2.709 118.539 115.700 0.217 0.000 2.547 1052 S HA 0.738 5.218 4.470 0.017 0.000 0.281 1052 S C -1.596 173.177 174.600 0.289 0.000 1.118 1052 S CA -0.999 57.328 58.200 0.210 0.000 0.947 1052 S CB 1.112 64.372 63.200 0.101 0.000 1.053 1052 S HN 0.607 nan 8.310 nan 0.000 0.482 1053 W N 1.777 123.076 121.300 -0.003 0.000 2.706 1053 W HA 0.646 5.316 4.660 0.017 0.000 0.346 1053 W C 0.317 176.826 176.519 -0.017 0.000 1.071 1053 W CA -0.900 56.440 57.345 -0.008 0.000 1.206 1053 W CB 1.719 31.177 29.460 -0.003 0.000 1.413 1053 W HN 0.835 nan 8.180 nan 0.000 0.542 1054 R N 2.121 122.684 120.500 0.106 0.000 2.393 1054 R HA 0.812 5.162 4.340 0.017 0.000 0.310 1054 R C -0.524 175.827 176.300 0.085 0.000 0.968 1054 R CA -0.111 56.020 56.100 0.052 0.000 0.867 1054 R CB 1.095 31.380 30.300 -0.025 0.000 1.124 1054 R HN 0.624 nan 8.270 nan 0.000 0.450 1055 A N 3.377 126.241 122.820 0.072 0.000 3.423 1055 A HA 0.665 4.995 4.320 0.017 0.000 0.226 1055 A C -1.170 176.433 177.584 0.031 0.000 1.055 1055 A CA -0.532 51.547 52.037 0.071 0.000 0.786 1055 A CB 1.383 20.436 19.000 0.087 0.000 1.400 1055 A HN 0.755 nan 8.150 nan 0.000 0.673 1056 E N -2.160 118.057 120.200 0.027 0.000 2.396 1056 E HA 0.540 4.900 4.350 0.017 0.000 0.280 1056 E C -2.575 174.031 176.600 0.009 0.000 1.065 1056 E CA -0.505 55.901 56.400 0.011 0.000 0.831 1056 E CB 2.106 31.811 29.700 0.009 0.000 1.272 1056 E HN 0.579 nan 8.360 nan 0.000 0.443 1057 L N 3.050 124.274 121.223 0.001 0.000 2.614 1057 L HA 0.361 4.711 4.340 0.017 0.000 0.264 1057 L C -1.390 175.477 176.870 -0.005 0.000 0.940 1057 L CA 0.040 54.879 54.840 -0.001 0.000 0.903 1057 L CB 1.731 43.788 42.059 -0.004 0.000 1.306 1057 L HN 0.716 nan 8.230 nan 0.000 0.410 1058 D N 3.432 123.830 120.400 -0.003 0.000 3.059 1058 D HA -0.159 4.491 4.640 0.017 0.000 0.220 1058 D C 1.001 177.298 176.300 -0.005 0.000 1.169 1058 D CA 1.909 55.907 54.000 -0.004 0.000 0.902 1058 D CB -1.396 39.400 40.800 -0.006 0.000 1.116 1058 D HN 1.395 nan 8.370 nan 0.000 0.417 1059 G N -0.559 108.239 108.800 -0.004 0.000 2.130 1059 G HA2 -0.311 3.659 3.960 0.017 0.000 0.216 1059 G HA3 -0.311 3.659 3.960 0.017 0.000 0.216 1059 G C -0.071 174.825 174.900 -0.008 0.000 0.999 1059 G CA 0.281 45.378 45.100 -0.005 0.000 0.686 1059 G HN 0.472 nan 8.290 nan 0.000 0.515 1060 K N 0.263 120.658 120.400 -0.009 0.000 2.502 1060 K HA 0.699 5.029 4.320 0.017 0.000 0.254 1060 K C 0.360 176.951 176.600 -0.014 0.000 0.947 1060 K CA -0.200 56.078 56.287 -0.013 0.000 0.834 1060 K CB 2.137 34.627 32.500 -0.017 0.000 1.112 1060 K HN 0.612 nan 8.250 nan 0.000 0.427 1061 A N 2.448 125.258 122.820 -0.016 0.000 2.522 1061 A HA 0.194 4.524 4.320 0.017 0.000 0.256 1061 A C -0.106 177.463 177.584 -0.025 0.000 1.086 1061 A CA -0.174 51.853 52.037 -0.017 0.000 0.763 1061 A CB 0.166 19.154 19.000 -0.020 0.000 1.024 1061 A HN 0.529 nan 8.150 nan 0.000 0.502 1062 V N 5.712 125.615 119.914 -0.018 0.000 2.531 1062 V HA 0.531 4.661 4.120 0.017 0.000 0.301 1062 V C -0.678 175.407 176.094 -0.016 0.000 1.034 1062 V CA -1.071 61.212 62.300 -0.029 0.000 0.865 1062 V CB 1.336 33.144 31.823 -0.025 0.000 0.995 1062 V HN 0.681 nan 8.190 nan 0.000 0.424 1063 I N 7.028 127.574 120.570 -0.039 0.000 2.428 1063 I HA 0.331 4.511 4.170 0.017 0.000 0.289 1063 I C 0.165 176.282 176.117 0.001 0.000 1.019 1063 I CA -0.235 61.054 61.300 -0.018 0.000 1.351 1063 I CB 1.378 39.349 38.000 -0.048 0.000 1.412 1063 I HN 0.393 nan 8.210 nan 0.000 0.513 1064 V N 6.181 126.129 119.914 0.057 0.000 2.266 1064 V HA 0.241 4.371 4.120 0.017 0.000 0.271 1064 V C 0.085 176.235 176.094 0.093 0.000 1.032 1064 V CA -0.445 61.896 62.300 0.068 0.000 0.806 1064 V CB 1.384 33.260 31.823 0.088 0.000 1.052 1064 V HN 0.899 nan 8.190 nan 0.000 0.449 1065 C N 3.295 122.633 119.300 0.063 0.000 2.401 1065 C HA 0.810 5.280 4.460 0.017 0.000 0.356 1065 C C 0.875 175.905 174.990 0.067 0.000 1.192 1065 C CA 0.061 59.121 59.018 0.070 0.000 2.028 1065 C CB 1.931 29.694 27.740 0.037 0.000 2.344 1065 C HN 0.786 nan 8.230 nan 0.000 0.525 1066 S N 0.348 116.096 115.700 0.080 0.000 2.722 1066 S HA 0.566 5.046 4.470 0.017 0.000 0.292 1066 S C 0.886 175.522 174.600 0.059 0.000 1.135 1066 S CA 0.001 58.259 58.200 0.096 0.000 1.003 1066 S CB 1.735 65.028 63.200 0.155 0.000 1.067 1066 S HN 0.930 nan 8.310 nan 0.000 0.546 1067 T N -1.887 112.724 114.554 0.095 0.000 2.954 1067 T HA 0.534 4.894 4.350 0.017 0.000 0.252 1067 T C 0.930 175.786 174.700 0.261 0.000 0.983 1067 T CA 0.438 62.585 62.100 0.079 0.000 0.941 1067 T CB -0.244 68.639 68.868 0.025 0.000 1.141 1067 T HN 1.343 nan 8.240 nan 0.000 0.500 1068 G N 1.689 110.624 108.800 0.224 0.000 2.760 1068 G HA2 -0.100 3.870 3.960 0.017 0.000 0.246 1068 G HA3 -0.100 3.870 3.960 0.017 0.000 0.246 1068 G C -0.645 174.330 174.900 0.125 0.000 1.359 1068 G CA -0.535 44.681 45.100 0.193 0.000 0.861 1068 G HN 0.627 nan 8.290 nan 0.000 0.541 1069 I N 2.289 122.913 120.570 0.090 0.000 2.416 1069 I HA 0.489 4.670 4.170 0.017 0.000 0.288 1069 I C 1.169 177.330 176.117 0.072 0.000 1.051 1069 I CA 1.163 62.502 61.300 0.065 0.000 1.375 1069 I CB 0.420 38.440 38.000 0.034 0.000 1.407 1069 I HN 2.028 nan 8.210 nan 0.000 0.516 1070 G N 4.070 112.910 108.800 0.068 0.000 2.663 1070 G HA2 -0.101 3.869 3.960 0.017 0.000 0.686 1070 G HA3 -0.101 3.869 3.960 0.017 0.000 0.686 1070 G C 0.445 175.380 174.900 0.058 0.000 1.246 1070 G CA -0.401 44.735 45.100 0.060 0.000 0.795 1070 G HN 0.910 nan 8.290 nan 0.000 0.627 1071 G N -0.260 108.565 108.800 0.041 0.000 2.539 1071 G HA2 0.331 4.301 3.960 0.017 0.000 0.215 1071 G HA3 0.331 4.301 3.960 0.017 0.000 0.215 1071 G C -0.045 174.876 174.900 0.034 0.000 1.141 1071 G CA 1.380 46.499 45.100 0.031 0.000 0.806 1071 G HN 0.647 nan 8.290 nan 0.000 0.533 1072 P HA -0.092 nan 4.420 nan 0.000 0.217 1072 P C 2.380 179.721 177.300 0.069 0.000 1.150 1072 P CA 2.004 65.117 63.100 0.022 0.000 0.832 1072 P CB 0.003 31.710 31.700 0.012 0.000 0.787 1073 S N -2.118 113.650 115.700 0.114 0.000 2.387 1073 S HA -0.098 4.382 4.470 0.017 0.000 0.226 1073 S C 1.966 176.673 174.600 0.179 0.000 1.026 1073 S CA 1.611 59.956 58.200 0.241 0.000 0.972 1073 S CB -1.929 61.443 63.200 0.287 0.000 0.814 1073 S HN 0.041 nan 8.310 nan 0.000 0.477 1074 T N 2.916 117.520 114.554 0.083 0.000 2.759 1074 T HA -0.088 4.272 4.350 0.017 0.000 0.269 1074 T C 2.141 176.794 174.700 -0.079 0.000 1.042 1074 T CA 1.780 63.872 62.100 -0.013 0.000 1.140 1074 T CB -0.667 68.192 68.868 -0.016 0.000 0.864 1074 T HN 0.663 nan 8.240 nan 0.000 0.455 1075 S N 1.765 117.455 115.700 -0.017 0.000 2.356 1075 S HA -0.067 4.413 4.470 0.017 0.000 0.223 1075 S C 2.047 176.626 174.600 -0.036 0.000 1.032 1075 S CA 0.817 59.017 58.200 0.000 0.000 1.005 1075 S CB -0.461 62.832 63.200 0.155 0.000 0.867 1075 S HN 0.348 nan 8.310 nan 0.000 0.449 1076 I N 2.960 123.520 120.570 -0.016 0.000 2.068 1076 I HA -0.270 3.910 4.170 0.017 0.000 0.238 1076 I C 2.887 178.894 176.117 -0.184 0.000 1.046 1076 I CA 1.706 62.978 61.300 -0.047 0.000 1.306 1076 I CB -2.079 35.981 38.000 0.099 0.000 1.023 1076 I HN 0.306 nan 8.210 nan 0.000 0.399 1077 A N 1.266 123.853 122.820 -0.389 0.000 1.837 1077 A HA -0.208 4.122 4.320 0.017 0.000 0.216 1077 A C 2.540 180.011 177.584 -0.189 0.000 1.210 1077 A CA 2.926 54.687 52.037 -0.460 0.000 0.632 1077 A CB -1.336 17.379 19.000 -0.475 0.000 0.843 1077 A HN 0.248 nan 8.150 nan 0.000 0.448 1078 V N 0.094 119.870 119.914 -0.230 0.000 2.277 1078 V HA -0.358 3.772 4.120 0.017 0.000 0.253 1078 V C 2.566 178.539 176.094 -0.202 0.000 1.067 1078 V CA 2.673 64.725 62.300 -0.414 0.000 1.047 1078 V CB -0.911 30.476 31.823 -0.726 0.000 0.649 1078 V HN 0.740 nan 8.190 nan 0.000 0.447 1079 E N -0.696 119.419 120.200 -0.141 0.000 2.077 1079 E HA -0.212 4.148 4.350 0.017 0.000 0.193 1079 E C 2.342 178.955 176.600 0.022 0.000 0.989 1079 E CA 1.167 57.543 56.400 -0.039 0.000 0.800 1079 E CB 0.022 29.726 29.700 0.006 0.000 0.746 1079 E HN 0.618 nan 8.360 nan 0.000 0.452 1080 E N 0.483 120.688 120.200 0.009 0.000 2.015 1080 E HA -0.175 4.185 4.350 0.017 0.000 0.191 1080 E C 2.388 179.026 176.600 0.063 0.000 0.991 1080 E CA 0.719 57.140 56.400 0.035 0.000 0.802 1080 E CB -0.335 29.371 29.700 0.011 0.000 0.759 1080 E HN 0.320 nan 8.360 nan 0.000 0.447 1081 L N 0.919 122.199 121.223 0.095 0.000 1.956 1081 L HA -0.255 4.095 4.340 0.017 0.000 0.216 1081 L C 2.728 179.678 176.870 0.133 0.000 1.073 1081 L CA 1.580 56.495 54.840 0.124 0.000 0.762 1081 L CB -0.915 41.285 42.059 0.236 0.000 0.889 1081 L HN 0.085 nan 8.230 nan 0.000 0.433 1082 A N -0.402 122.585 122.820 0.280 0.000 1.915 1082 A HA -0.363 3.967 4.320 0.017 0.000 0.220 1082 A C 2.317 179.956 177.584 0.092 0.000 1.198 1082 A CA 2.457 54.618 52.037 0.207 0.000 0.647 1082 A CB -0.927 18.216 19.000 0.238 0.000 0.825 1082 A HN 0.629 nan 8.150 nan 0.000 0.456 1083 Q N -0.271 119.576 119.800 0.079 0.000 2.112 1083 Q HA -0.160 4.190 4.340 0.017 0.000 0.206 1083 Q C 1.659 177.682 176.000 0.039 0.000 0.987 1083 Q CA 1.778 57.613 55.803 0.054 0.000 0.858 1083 Q CB -0.261 28.509 28.738 0.054 0.000 0.905 1083 Q HN 0.697 nan 8.270 nan 0.000 0.420 1084 L N -0.767 120.478 121.223 0.036 0.000 2.650 1084 L HA 0.126 4.476 4.340 0.017 0.000 0.235 1084 L C 1.408 178.276 176.870 -0.002 0.000 1.149 1084 L CA 0.545 55.395 54.840 0.016 0.000 0.887 1084 L CB 0.070 42.136 42.059 0.011 0.000 1.021 1084 L HN 0.592 nan 8.230 nan 0.000 0.441 1085 G N -0.584 108.215 108.800 -0.002 0.000 3.031 1085 G HA2 -0.189 3.781 3.960 0.017 0.000 0.198 1085 G HA3 -0.189 3.781 3.960 0.017 0.000 0.198 1085 G C 0.283 175.153 174.900 -0.051 0.000 1.242 1085 G CA -0.600 44.487 45.100 -0.022 0.000 0.878 1085 G HN -0.002 nan 8.290 nan 0.000 0.493 1086 I N 2.119 122.627 120.570 -0.104 0.000 2.906 1086 I HA 0.092 4.272 4.170 0.017 0.000 0.301 1086 I C 1.109 177.117 176.117 -0.183 0.000 1.221 1086 I CA 0.893 62.047 61.300 -0.243 0.000 1.435 1086 I CB 0.416 38.113 38.000 -0.505 0.000 1.345 1086 I HN 0.267 nan 8.210 nan 0.000 0.558 1087 R N 3.554 123.947 120.500 -0.179 0.000 2.572 1087 R HA 0.247 4.597 4.340 0.017 0.000 0.370 1087 R C -0.529 175.748 176.300 -0.038 0.000 1.005 1087 R CA -0.036 56.041 56.100 -0.038 0.000 1.146 1087 R CB 0.541 30.833 30.300 -0.012 0.000 1.390 1087 R HN 0.613 nan 8.270 nan 0.000 0.553 1088 T N 0.687 115.105 114.554 -0.226 0.000 3.483 1088 T HA 0.445 4.805 4.350 0.017 0.000 0.329 1088 T C -1.095 173.420 174.700 -0.307 0.000 1.014 1088 T CA -0.438 61.589 62.100 -0.121 0.000 1.056 1088 T CB 1.009 69.829 68.868 -0.079 0.000 1.090 1088 T HN -0.144 nan 8.240 nan 0.000 0.460 1089 F N 2.795 122.726 119.950 -0.032 0.000 2.426 1089 F HA 0.549 5.082 4.527 0.010 0.000 0.348 1089 F C 0.038 175.819 175.800 -0.031 0.000 1.124 1089 F CA -1.356 56.623 58.000 -0.035 0.000 1.008 1089 F CB 1.289 40.261 39.000 -0.047 0.000 1.139 1089 F HN 0.214 nan 8.300 nan 0.000 0.452 1090 L N 4.406 125.688 121.223 0.098 0.000 2.301 1090 L HA 0.415 4.765 4.340 0.017 0.000 0.278 1090 L C -0.128 176.779 176.870 0.062 0.000 1.022 1090 L CA -0.592 54.282 54.840 0.056 0.000 0.854 1090 L CB 1.224 43.289 42.059 0.010 0.000 1.226 1090 L HN 0.598 nan 8.230 nan 0.000 0.429 1091 R N 4.219 124.756 120.500 0.061 0.000 2.265 1091 R HA 0.484 4.834 4.340 0.017 0.000 0.314 1091 R C -0.891 175.424 176.300 0.025 0.000 1.053 1091 R CA -0.057 56.070 56.100 0.046 0.000 0.931 1091 R CB 0.842 31.163 30.300 0.036 0.000 1.024 1091 R HN 0.512 nan 8.270 nan 0.000 0.457 1092 I N 3.213 123.797 120.570 0.023 0.000 2.693 1092 I HA 0.795 4.975 4.170 0.017 0.000 0.303 1092 I C -0.357 175.772 176.117 0.019 0.000 1.025 1092 I CA -0.315 60.994 61.300 0.015 0.000 1.086 1092 I CB 1.972 39.979 38.000 0.011 0.000 1.268 1092 I HN 0.862 nan 8.210 nan 0.000 0.440 1093 G N 3.300 112.110 108.800 0.016 0.000 2.619 1093 G HA2 0.571 4.541 3.960 0.017 0.000 0.305 1093 G HA3 0.571 4.541 3.960 0.017 0.000 0.305 1093 G C -1.120 173.794 174.900 0.023 0.000 1.330 1093 G CA -0.098 45.016 45.100 0.023 0.000 0.789 1093 G HN 0.685 nan 8.290 nan 0.000 0.487 1094 T N -3.072 111.501 114.554 0.032 0.000 2.940 1094 T HA 0.851 5.211 4.350 0.017 0.000 0.288 1094 T C -0.206 174.519 174.700 0.042 0.000 1.045 1094 T CA -0.085 62.036 62.100 0.034 0.000 1.018 1094 T CB 2.158 71.051 68.868 0.040 0.000 1.151 1094 T HN 1.498 nan 8.240 nan 0.000 0.529 1095 T N -1.484 113.093 114.554 0.038 0.000 2.663 1095 T HA 0.592 4.952 4.350 0.017 0.000 0.305 1095 T C -1.341 173.377 174.700 0.029 0.000 1.660 1095 T CA -0.245 61.878 62.100 0.039 0.000 0.976 1095 T CB 0.890 69.771 68.868 0.020 0.000 1.705 1095 T HN 1.318 nan 8.240 nan 0.000 0.494 1096 G N 1.167 109.984 108.800 0.029 0.000 2.533 1096 G HA2 0.684 4.654 3.960 0.017 0.000 0.310 1096 G HA3 0.684 4.654 3.960 0.017 0.000 0.310 1096 G C -0.011 174.894 174.900 0.007 0.000 1.266 1096 G CA 0.073 45.186 45.100 0.022 0.000 0.967 1096 G HN 0.956 nan 8.290 nan 0.000 0.493 1097 A N 2.323 125.117 122.820 -0.043 0.000 2.386 1097 A HA 0.541 4.871 4.320 0.017 0.000 0.248 1097 A C 1.235 178.770 177.584 -0.082 0.000 1.082 1097 A CA -0.333 51.642 52.037 -0.103 0.000 0.789 1097 A CB 0.256 19.153 19.000 -0.172 0.000 1.025 1097 A HN 1.259 nan 8.150 nan 0.000 0.490 1098 I N -2.240 118.259 120.570 -0.119 0.000 4.139 1098 I HA 0.203 4.383 4.170 0.017 0.000 0.335 1098 I C -0.136 175.935 176.117 -0.077 0.000 1.327 1098 I CA -0.176 61.079 61.300 -0.074 0.000 1.112 1098 I CB 0.119 38.057 38.000 -0.104 0.000 1.058 1098 I HN 0.390 nan 8.210 nan 0.000 0.396 1099 Q N 2.308 122.021 119.800 -0.145 0.000 2.314 1099 Q HA 0.330 4.680 4.340 0.017 0.000 0.259 1099 Q C -1.928 173.966 176.000 -0.178 0.000 0.951 1099 Q CA -1.794 53.927 55.803 -0.137 0.000 0.909 1099 Q CB 1.866 30.490 28.738 -0.189 0.000 1.236 1099 Q HN 0.031 nan 8.270 nan 0.000 0.444 1100 P HA -0.247 nan 4.420 nan 0.000 0.216 1100 P C 1.031 178.320 177.300 -0.018 0.000 1.154 1100 P CA 1.745 64.831 63.100 -0.023 0.000 0.865 1100 P CB 0.057 31.773 31.700 0.027 0.000 0.789 1101 H N -1.260 117.806 119.070 -0.008 0.000 2.457 1101 H HA -0.023 4.539 4.556 0.010 0.000 0.297 1101 H C 0.614 175.944 175.328 0.003 0.000 1.092 1101 H CA 0.549 56.606 56.048 0.014 0.000 1.309 1101 H CB -1.307 28.474 29.762 0.031 0.000 1.382 1101 H HN 0.091 nan 8.280 nan 0.000 0.535 1102 I N 3.129 123.312 120.570 -0.646 0.000 2.352 1102 I HA 0.085 4.266 4.170 0.017 0.000 0.290 1102 I C 0.208 176.185 176.117 -0.233 0.000 1.036 1102 I CA -0.590 60.370 61.300 -0.567 0.000 1.336 1102 I CB 0.569 38.090 38.000 -0.797 0.000 1.407 1102 I HN 0.500 nan 8.210 nan 0.000 0.497 1103 N N 6.154 124.796 118.700 -0.097 0.000 2.592 1103 N HA 0.386 5.136 4.740 0.017 0.000 0.292 1103 N C -0.808 174.690 175.510 -0.020 0.000 1.260 1103 N CA -0.575 52.454 53.050 -0.035 0.000 0.910 1103 N CB 1.328 39.825 38.487 0.015 0.000 1.257 1103 N HN 0.196 nan 8.380 nan 0.000 0.569 1104 V N -0.545 119.370 119.914 0.002 0.000 2.649 1104 V HA 0.461 4.591 4.120 0.017 0.000 0.292 1104 V C 1.472 177.589 176.094 0.039 0.000 1.055 1104 V CA 0.875 63.184 62.300 0.014 0.000 1.023 1104 V CB 0.107 31.940 31.823 0.017 0.000 0.992 1104 V HN 1.112 nan 8.190 nan 0.000 0.480 1105 G N 3.013 111.843 108.800 0.050 0.000 2.195 1105 G HA2 -0.158 3.812 3.960 0.017 0.000 0.224 1105 G HA3 -0.158 3.812 3.960 0.017 0.000 0.224 1105 G C -0.077 174.883 174.900 0.100 0.000 0.990 1105 G CA -0.016 45.135 45.100 0.085 0.000 0.639 1105 G HN 0.649 nan 8.290 nan 0.000 0.514 1106 D N -0.252 120.191 120.400 0.073 0.000 2.423 1106 D HA 0.578 5.228 4.640 0.017 0.000 0.255 1106 D C 0.307 176.621 176.300 0.023 0.000 1.174 1106 D CA -0.083 53.969 54.000 0.088 0.000 1.008 1106 D CB 1.798 42.720 40.800 0.205 0.000 1.101 1106 D HN 0.212 nan 8.370 nan 0.000 0.516 1107 V N 1.081 121.007 119.914 0.020 0.000 2.483 1107 V HA 0.317 4.447 4.120 0.017 0.000 0.297 1107 V C -0.199 175.921 176.094 0.044 0.000 1.027 1107 V CA -0.745 61.530 62.300 -0.042 0.000 0.855 1107 V CB 1.396 33.103 31.823 -0.194 0.000 0.995 1107 V HN 0.257 nan 8.190 nan 0.000 0.424 1108 L N 5.177 126.413 121.223 0.022 0.000 2.296 1108 L HA 0.658 5.008 4.340 0.017 0.000 0.286 1108 L C -0.543 176.329 176.870 0.003 0.000 1.023 1108 L CA -0.835 54.024 54.840 0.032 0.000 0.812 1108 L CB 1.828 43.883 42.059 -0.007 0.000 1.223 1108 L HN 0.336 nan 8.230 nan 0.000 0.421 1109 V N 1.828 121.748 119.914 0.009 0.000 2.370 1109 V HA 0.246 4.376 4.120 0.017 0.000 0.279 1109 V C 0.338 176.428 176.094 -0.006 0.000 1.029 1109 V CA -0.414 61.882 62.300 -0.008 0.000 0.870 1109 V CB 1.496 33.308 31.823 -0.017 0.000 0.984 1109 V HN 0.748 nan 8.190 nan 0.000 0.451 1110 T N 3.458 118.004 114.554 -0.014 0.000 2.723 1110 T HA 0.155 4.515 4.350 0.017 0.000 0.297 1110 T C 1.412 176.105 174.700 -0.012 0.000 0.925 1110 T CA 0.266 62.355 62.100 -0.018 0.000 1.030 1110 T CB 1.021 69.876 68.868 -0.023 0.000 0.905 1110 T HN 0.970 nan 8.240 nan 0.000 0.502 1111 T N 0.661 115.209 114.554 -0.010 0.000 2.851 1111 T HA 0.382 4.742 4.350 0.017 0.000 0.262 1111 T C 0.714 175.412 174.700 -0.004 0.000 1.043 1111 T CA 0.331 62.432 62.100 0.003 0.000 1.140 1111 T CB 0.105 68.978 68.868 0.008 0.000 0.872 1111 T HN 0.807 nan 8.240 nan 0.000 0.446 1112 A N 0.754 123.560 122.820 -0.023 0.000 2.562 1112 A HA 0.585 4.915 4.320 0.017 0.000 0.305 1112 A C -0.425 177.125 177.584 -0.056 0.000 1.059 1112 A CA -0.747 51.271 52.037 -0.032 0.000 0.835 1112 A CB 0.736 19.712 19.000 -0.039 0.000 1.299 1112 A HN 0.548 nan 8.150 nan 0.000 0.392 1113 S N 0.591 116.257 115.700 -0.057 0.000 2.638 1113 S HA 0.754 5.234 4.470 0.017 0.000 0.298 1113 S C 0.083 174.614 174.600 -0.115 0.000 1.111 1113 S CA -0.826 57.317 58.200 -0.095 0.000 1.027 1113 S CB 1.504 64.657 63.200 -0.077 0.000 1.064 1113 S HN 1.298 nan 8.310 nan 0.000 0.525 1114 V N 2.146 121.937 119.914 -0.206 0.000 2.529 1114 V HA 0.145 4.275 4.120 0.017 0.000 0.292 1114 V C 0.792 176.814 176.094 -0.121 0.000 1.028 1114 V CA -0.188 61.961 62.300 -0.253 0.000 1.074 1114 V CB -0.421 31.041 31.823 -0.601 0.000 0.958 1114 V HN 0.750 nan 8.190 nan 0.000 0.481 1115 R N 5.494 125.971 120.500 -0.040 0.000 2.893 1115 R HA 0.269 4.619 4.340 0.017 0.000 0.243 1115 R C 0.092 176.441 176.300 0.082 0.000 1.481 1115 R CA -0.136 55.983 56.100 0.032 0.000 1.250 1115 R CB 0.020 30.359 30.300 0.064 0.000 1.213 1115 R HN 0.678 nan 8.270 nan 0.000 0.609 1116 L N 1.444 122.732 121.223 0.108 0.000 2.685 1116 L HA 0.050 4.400 4.340 0.017 0.000 0.233 1116 L C 0.865 177.851 176.870 0.193 0.000 1.173 1116 L CA -0.038 54.946 54.840 0.241 0.000 0.961 1116 L CB -0.454 41.821 42.059 0.358 0.000 1.217 1116 L HN 0.515 nan 8.230 nan 0.000 0.478 1117 D N -0.944 119.528 120.400 0.120 0.000 2.560 1117 D HA 0.318 4.968 4.640 0.017 0.000 0.277 1117 D C 0.734 177.080 176.300 0.077 0.000 1.194 1117 D CA 0.107 54.157 54.000 0.082 0.000 1.092 1117 D CB 1.827 42.661 40.800 0.056 0.000 1.169 1117 D HN -0.072 nan 8.370 nan 0.000 0.607 1118 G N -1.557 107.264 108.800 0.036 0.000 2.414 1118 G HA2 0.242 4.212 3.960 0.017 0.000 0.198 1118 G HA3 0.242 4.212 3.960 0.017 0.000 0.198 1118 G C 1.275 176.137 174.900 -0.063 0.000 1.399 1118 G CA 0.702 45.816 45.100 0.022 0.000 0.618 1118 G HN 0.642 nan 8.290 nan 0.000 1.054 1119 A N 1.826 124.560 122.820 -0.145 0.000 2.032 1119 A HA -0.045 4.285 4.320 0.017 0.000 0.221 1119 A C 2.595 180.088 177.584 -0.151 0.000 1.165 1119 A CA 2.710 54.542 52.037 -0.342 0.000 0.645 1119 A CB -0.669 18.224 19.000 -0.177 0.000 0.807 1119 A HN 1.004 nan 8.150 nan 0.000 0.453 1120 S N -0.267 115.478 115.700 0.075 0.000 2.423 1120 S HA -0.038 4.442 4.470 0.017 0.000 0.231 1120 S C 1.670 176.399 174.600 0.215 0.000 1.014 1120 S CA 1.237 59.592 58.200 0.260 0.000 0.965 1120 S CB -0.613 62.686 63.200 0.165 0.000 0.785 1120 S HN 0.472 nan 8.310 nan 0.000 0.495 1121 L N 0.727 122.027 121.223 0.128 0.000 2.465 1121 L HA 0.025 4.375 4.340 0.017 0.000 0.224 1121 L C 2.167 179.108 176.870 0.117 0.000 1.145 1121 L CA 0.930 55.851 54.840 0.134 0.000 0.834 1121 L CB -0.544 41.601 42.059 0.144 0.000 0.944 1121 L HN 0.511 nan 8.230 nan 0.000 0.451 1122 H N -1.909 117.024 119.070 -0.227 0.000 2.547 1122 H HA -0.004 4.563 4.556 0.017 0.000 0.266 1122 H C 1.308 176.255 175.328 -0.636 0.000 0.988 1122 H CA 0.454 56.236 56.048 -0.445 0.000 1.147 1122 H CB 0.394 29.795 29.762 -0.602 0.000 1.365 1122 H HN 0.359 nan 8.280 nan 0.000 0.589 1123 F N -0.245 119.735 119.950 0.051 0.000 2.577 1123 F HA 0.417 4.957 4.527 0.021 0.000 0.276 1123 F C 0.928 176.656 175.800 -0.120 0.000 1.032 1123 F CA -0.100 57.872 58.000 -0.047 0.000 1.297 1123 F CB 0.914 39.867 39.000 -0.078 0.000 1.061 1123 F HN -0.039 nan 8.300 nan 0.000 0.680 1124 A N -0.237 122.622 122.820 0.065 0.000 2.574 1124 A HA 0.664 4.994 4.320 0.017 0.000 0.297 1124 A C -2.823 174.784 177.584 0.038 0.000 1.062 1124 A CA -1.596 50.403 52.037 -0.063 0.000 0.686 1124 A CB 0.504 19.280 19.000 -0.373 0.000 1.285 1124 A HN -0.174 nan 8.150 nan 0.000 0.403 1125 P HA 0.117 nan 4.420 nan 0.000 0.265 1125 P C 1.049 178.433 177.300 0.141 0.000 1.193 1125 P CA -0.104 63.050 63.100 0.091 0.000 0.765 1125 P CB 0.360 32.114 31.700 0.091 0.000 0.823 1126 M N 3.337 123.005 119.600 0.114 0.000 2.192 1126 M HA -0.288 4.203 4.480 0.017 0.000 0.256 1126 M C 1.299 177.673 176.300 0.125 0.000 1.076 1126 M CA 2.044 57.414 55.300 0.117 0.000 1.075 1126 M CB -0.727 31.927 32.600 0.089 0.000 1.368 1126 M HN 0.280 nan 8.290 nan 0.000 0.406 1127 E N -0.009 120.261 120.200 0.117 0.000 2.065 1127 E HA -0.160 4.200 4.350 0.017 0.000 0.201 1127 E C 0.568 177.239 176.600 0.117 0.000 1.016 1127 E CA 1.268 57.728 56.400 0.099 0.000 0.818 1127 E CB -0.778 28.978 29.700 0.093 0.000 0.749 1127 E HN 0.580 nan 8.360 nan 0.000 0.453 1128 F N 2.528 122.494 119.950 0.027 0.000 2.629 1128 F HA 0.050 4.589 4.527 0.021 0.000 0.369 1128 F C -1.934 173.878 175.800 0.021 0.000 1.125 1128 F CA -1.884 56.131 58.000 0.025 0.000 1.330 1128 F CB 0.401 39.422 39.000 0.035 0.000 1.071 1128 F HN -0.069 nan 8.300 nan 0.000 0.595 1129 P HA 0.205 nan 4.420 nan 0.000 0.290 1129 P C -1.228 176.051 177.300 -0.035 0.000 1.276 1129 P CA -0.516 62.460 63.100 -0.208 0.000 0.808 1129 P CB 1.504 33.024 31.700 -0.300 0.000 0.966 1130 A N 3.758 126.608 122.820 0.049 0.000 2.810 1130 A HA 0.151 4.481 4.320 0.017 0.000 0.247 1130 A C 0.645 178.248 177.584 0.032 0.000 1.576 1130 A CA -0.307 51.781 52.037 0.085 0.000 1.294 1130 A CB -1.214 17.815 19.000 0.048 0.000 0.976 1130 A HN 0.481 nan 8.150 nan 0.000 0.631 1131 V N 1.024 120.943 119.914 0.008 0.000 2.637 1131 V HA 0.463 4.593 4.120 0.017 0.000 0.296 1131 V C 0.811 176.925 176.094 0.033 0.000 1.046 1131 V CA 0.029 62.326 62.300 -0.005 0.000 1.066 1131 V CB 0.636 32.427 31.823 -0.052 0.000 0.968 1131 V HN 0.765 nan 8.190 nan 0.000 0.483 1132 A N 4.686 127.522 122.820 0.027 0.000 2.332 1132 A HA 0.379 4.709 4.320 0.017 0.000 0.258 1132 A C 0.107 177.725 177.584 0.057 0.000 1.087 1132 A CA -0.223 51.834 52.037 0.033 0.000 0.802 1132 A CB 0.223 19.233 19.000 0.017 0.000 1.042 1132 A HN 1.045 nan 8.150 nan 0.000 0.489 1133 D N 0.147 120.581 120.400 0.058 0.000 2.390 1133 D HA 0.144 4.794 4.640 0.017 0.000 0.249 1133 D C 0.765 177.118 176.300 0.088 0.000 1.144 1133 D CA -0.141 53.909 54.000 0.084 0.000 0.880 1133 D CB 0.163 41.004 40.800 0.068 0.000 1.182 1133 D HN 0.376 nan 8.370 nan 0.000 0.451 1134 F N 4.693 124.645 119.950 0.003 0.000 2.025 1134 F HA -0.234 4.283 4.527 -0.017 0.000 0.297 1134 F C 2.073 177.873 175.800 0.000 0.000 1.132 1134 F CA 2.246 60.245 58.000 -0.002 0.000 1.191 1134 F CB -0.786 38.211 39.000 -0.004 0.000 0.963 1134 F HN 0.493 nan 8.300 nan 0.000 0.481 1135 A N 0.008 122.705 122.820 -0.205 0.000 1.884 1135 A HA -0.318 4.012 4.320 0.017 0.000 0.219 1135 A C 2.389 179.825 177.584 -0.246 0.000 1.197 1135 A CA 2.360 54.238 52.037 -0.265 0.000 0.637 1135 A CB -1.791 17.191 19.000 -0.030 0.000 0.827 1135 A HN 0.660 nan 8.150 nan 0.000 0.450 1136 C N -1.015 118.208 119.300 -0.128 0.000 2.411 1136 C HA -0.070 4.400 4.460 0.017 0.000 0.279 1136 C C 2.975 177.893 174.990 -0.119 0.000 1.288 1136 C CA 1.407 60.370 59.018 -0.091 0.000 1.764 1136 C CB -1.747 25.975 27.740 -0.030 0.000 1.974 1136 C HN 0.689 nan 8.230 nan 0.000 0.498 1137 T N 0.520 114.976 114.554 -0.164 0.000 2.770 1137 T HA -0.136 4.225 4.350 0.017 0.000 0.263 1137 T C 1.865 176.443 174.700 -0.203 0.000 1.039 1137 T CA 2.025 64.034 62.100 -0.152 0.000 1.142 1137 T CB -0.593 68.198 68.868 -0.129 0.000 0.868 1137 T HN 0.552 nan 8.240 nan 0.000 0.435 1138 T N 2.338 116.675 114.554 -0.362 0.000 2.607 1138 T HA -0.145 4.215 4.350 0.017 0.000 0.267 1138 T C 2.411 177.000 174.700 -0.185 0.000 1.049 1138 T CA 1.510 63.415 62.100 -0.326 0.000 1.162 1138 T CB -0.763 67.808 68.868 -0.494 0.000 0.863 1138 T HN 0.442 nan 8.240 nan 0.000 0.424 1139 A N 0.967 123.685 122.820 -0.169 0.000 1.948 1139 A HA -0.074 4.256 4.320 0.017 0.000 0.220 1139 A C 2.347 179.883 177.584 -0.080 0.000 1.177 1139 A CA 1.433 53.408 52.037 -0.103 0.000 0.636 1139 A CB -0.909 18.039 19.000 -0.087 0.000 0.815 1139 A HN 0.504 nan 8.150 nan 0.000 0.449 1140 L N -0.738 120.434 121.223 -0.085 0.000 2.027 1140 L HA -0.156 4.194 4.340 0.017 0.000 0.206 1140 L C 2.561 179.394 176.870 -0.062 0.000 1.074 1140 L CA 1.265 56.067 54.840 -0.064 0.000 0.745 1140 L CB -0.584 41.440 42.059 -0.058 0.000 0.898 1140 L HN 0.273 nan 8.230 nan 0.000 0.433 1141 V N 0.597 120.468 119.914 -0.072 0.000 2.358 1141 V HA -0.254 3.876 4.120 0.017 0.000 0.246 1141 V C 2.351 178.412 176.094 -0.054 0.000 1.047 1141 V CA 2.076 64.339 62.300 -0.061 0.000 1.035 1141 V CB -0.790 30.996 31.823 -0.061 0.000 0.658 1141 V HN 0.636 nan 8.190 nan 0.000 0.452 1142 E N 1.170 121.335 120.200 -0.058 0.000 2.418 1142 E HA -0.020 4.340 4.350 0.017 0.000 0.197 1142 E C 1.959 178.539 176.600 -0.034 0.000 1.026 1142 E CA 1.036 57.409 56.400 -0.044 0.000 0.862 1142 E CB -0.194 29.478 29.700 -0.046 0.000 0.799 1142 E HN 0.539 nan 8.360 nan 0.000 0.518 1143 A N 1.815 124.613 122.820 -0.037 0.000 1.903 1143 A HA 0.272 4.602 4.320 0.017 0.000 0.213 1143 A C 2.432 180.007 177.584 -0.016 0.000 1.185 1143 A CA 0.948 52.971 52.037 -0.024 0.000 0.628 1143 A CB -0.430 18.554 19.000 -0.027 0.000 0.830 1143 A HN 0.342 nan 8.150 nan 0.000 0.446 1144 A N -0.365 122.433 122.820 -0.037 0.000 2.119 1144 A HA -0.032 4.298 4.320 0.017 0.000 0.217 1144 A C 2.004 179.572 177.584 -0.026 0.000 1.153 1144 A CA 1.477 53.482 52.037 -0.054 0.000 0.692 1144 A CB -0.250 18.692 19.000 -0.096 0.000 0.799 1144 A HN 0.520 nan 8.150 nan 0.000 0.458 1145 K N -0.085 120.302 120.400 -0.021 0.000 2.168 1145 K HA -0.048 4.283 4.320 0.017 0.000 0.201 1145 K C 2.368 178.971 176.600 0.005 0.000 1.049 1145 K CA 1.118 57.398 56.287 -0.012 0.000 0.974 1145 K CB -0.157 32.331 32.500 -0.021 0.000 0.792 1145 K HN 0.580 nan 8.250 nan 0.000 0.463 1146 S N 1.612 117.314 115.700 0.003 0.000 2.402 1146 S HA -0.119 4.361 4.470 0.017 0.000 0.233 1146 S C 1.859 176.471 174.600 0.021 0.000 1.030 1146 S CA 1.003 59.208 58.200 0.007 0.000 1.003 1146 S CB -0.369 62.832 63.200 0.002 0.000 0.813 1146 S HN 0.128 nan 8.310 nan 0.000 0.477 1147 I N 1.583 122.179 120.570 0.042 0.000 3.419 1147 I HA 0.200 4.380 4.170 0.017 0.000 0.286 1147 I C 1.522 177.689 176.117 0.083 0.000 1.268 1147 I CA 0.739 62.081 61.300 0.071 0.000 1.414 1147 I CB -1.955 36.127 38.000 0.137 0.000 1.074 1147 I HN 0.555 nan 8.210 nan 0.000 0.457 1148 G N 2.589 111.429 108.800 0.066 0.000 2.587 1148 G HA2 0.002 3.972 3.960 0.017 0.000 0.274 1148 G HA3 0.002 3.972 3.960 0.017 0.000 0.274 1148 G C -0.042 174.921 174.900 0.105 0.000 1.046 1148 G CA 0.156 45.289 45.100 0.056 0.000 1.308 1148 G HN 0.717 nan 8.290 nan 0.000 0.529 1149 A N 1.685 124.550 122.820 0.075 0.000 2.359 1149 A HA 0.874 5.204 4.320 0.017 0.000 0.303 1149 A C 0.446 178.014 177.584 -0.026 0.000 1.066 1149 A CA 0.107 52.184 52.037 0.067 0.000 0.730 1149 A CB 1.153 20.082 19.000 -0.117 0.000 1.211 1149 A HN 1.275 nan 8.150 nan 0.000 0.439 1150 T N 3.258 117.807 114.554 -0.007 0.000 2.736 1150 T HA 0.296 4.656 4.350 0.017 0.000 0.275 1150 T C 0.473 175.093 174.700 -0.132 0.000 0.962 1150 T CA 0.858 62.915 62.100 -0.071 0.000 1.214 1150 T CB -0.554 68.307 68.868 -0.012 0.000 0.904 1150 T HN 0.630 nan 8.240 nan 0.000 0.529 1151 T N 4.059 118.484 114.554 -0.215 0.000 2.940 1151 T HA 0.471 4.831 4.350 0.017 0.000 0.288 1151 T C -0.402 174.082 174.700 -0.362 0.000 1.033 1151 T CA -0.835 61.159 62.100 -0.176 0.000 1.033 1151 T CB 1.058 69.865 68.868 -0.101 0.000 1.079 1151 T HN 0.631 nan 8.240 nan 0.000 0.496 1152 H N -0.032 119.039 119.070 0.001 0.000 2.877 1152 H HA 0.523 5.083 4.556 0.007 0.000 0.347 1152 H C -1.406 173.924 175.328 0.004 0.000 1.042 1152 H CA -0.625 55.441 56.048 0.030 0.000 1.276 1152 H CB 1.638 31.444 29.762 0.073 0.000 1.681 1152 H HN 0.250 nan 8.280 nan 0.000 0.521 1153 V N 1.848 121.830 119.914 0.112 0.000 2.680 1153 V HA 0.782 4.913 4.120 0.017 0.000 0.309 1153 V C 0.499 176.623 176.094 0.050 0.000 1.052 1153 V CA -0.105 62.227 62.300 0.055 0.000 0.908 1153 V CB 1.622 33.459 31.823 0.023 0.000 1.001 1153 V HN 1.118 nan 8.190 nan 0.000 0.431 1154 G N 2.683 111.498 108.800 0.024 0.000 2.512 1154 G HA2 0.339 4.309 3.960 0.017 0.000 0.181 1154 G HA3 0.339 4.309 3.960 0.017 0.000 0.181 1154 G C -1.357 173.531 174.900 -0.019 0.000 1.173 1154 G CA -0.237 44.869 45.100 0.010 0.000 0.988 1154 G HN 0.608 nan 8.290 nan 0.000 0.485 1155 V N 1.216 121.106 119.914 -0.039 0.000 2.509 1155 V HA 0.652 4.782 4.120 0.017 0.000 0.284 1155 V C 0.280 176.306 176.094 -0.114 0.000 1.047 1155 V CA -0.093 62.160 62.300 -0.079 0.000 0.952 1155 V CB 1.177 32.942 31.823 -0.098 0.000 0.988 1155 V HN 0.760 nan 8.190 nan 0.000 0.469 1156 T N 3.368 117.845 114.554 -0.128 0.000 2.912 1156 T HA 0.707 5.067 4.350 0.017 0.000 0.288 1156 T C -0.139 174.438 174.700 -0.206 0.000 1.030 1156 T CA -0.336 61.676 62.100 -0.147 0.000 1.020 1156 T CB 1.762 70.578 68.868 -0.086 0.000 1.056 1156 T HN 0.917 nan 8.240 nan 0.000 0.480 1157 A N 1.763 124.437 122.820 -0.244 0.000 2.260 1157 A HA 0.652 4.982 4.320 0.017 0.000 0.314 1157 A C 0.233 177.807 177.584 -0.016 0.000 1.257 1157 A CA -0.595 51.285 52.037 -0.262 0.000 0.871 1157 A CB 0.649 19.371 19.000 -0.464 0.000 1.166 1157 A HN 0.653 nan 8.150 nan 0.000 0.522 1158 S N 2.518 118.204 115.700 -0.024 0.000 2.423 1158 S HA 0.490 4.971 4.470 0.017 0.000 0.317 1158 S C -0.038 174.605 174.600 0.072 0.000 1.065 1158 S CA -0.280 57.939 58.200 0.033 0.000 1.111 1158 S CB 0.251 63.456 63.200 0.008 0.000 0.968 1158 S HN 0.953 nan 8.310 nan 0.000 0.474 1159 S N 3.320 119.065 115.700 0.075 0.000 2.525 1159 S HA 0.342 4.822 4.470 0.017 0.000 0.290 1159 S C 0.618 175.224 174.600 0.010 0.000 1.152 1159 S CA -0.621 57.608 58.200 0.048 0.000 1.072 1159 S CB 1.240 64.413 63.200 -0.044 0.000 1.027 1159 S HN 0.780 nan 8.310 nan 0.000 0.500 1160 D N 1.991 122.394 120.400 0.004 0.000 2.277 1160 D HA 0.067 4.717 4.640 0.017 0.000 0.208 1160 D C 0.857 177.149 176.300 -0.013 0.000 0.962 1160 D CA 0.899 54.901 54.000 0.003 0.000 0.865 1160 D CB 0.182 40.988 40.800 0.010 0.000 0.939 1160 D HN 0.734 nan 8.370 nan 0.000 0.510 1161 T N -3.317 111.195 114.554 -0.069 0.000 2.940 1161 T HA 0.309 4.669 4.350 0.017 0.000 0.288 1161 T C 0.438 175.114 174.700 -0.039 0.000 1.033 1161 T CA -0.850 61.229 62.100 -0.036 0.000 1.033 1161 T CB 1.445 70.251 68.868 -0.105 0.000 1.079 1161 T HN -0.113 nan 8.240 nan 0.000 0.496 1162 F N -0.386 119.488 119.950 -0.126 0.000 2.717 1162 F HA 0.312 4.850 4.527 0.017 0.000 0.295 1162 F C 0.814 176.308 175.800 -0.509 0.000 1.117 1162 F CA -0.009 57.807 58.000 -0.307 0.000 1.361 1162 F CB 0.118 38.921 39.000 -0.329 0.000 1.112 1162 F HN 0.646 nan 8.300 nan 0.000 0.594 1163 Y N 0.734 121.025 120.300 -0.014 0.000 2.333 1163 Y HA 0.201 4.762 4.550 0.019 0.000 0.287 1163 Y C -0.532 175.227 175.900 -0.235 0.000 1.149 1163 Y CA 0.498 58.545 58.100 -0.088 0.000 1.193 1163 Y CB -1.885 36.570 38.460 -0.007 0.000 1.175 1163 Y HN -0.176 nan 8.280 nan 0.000 0.518 1164 P HA -0.060 nan 4.420 nan 0.000 0.214 1164 P C 1.749 178.822 177.300 -0.378 0.000 1.162 1164 P CA 2.142 65.096 63.100 -0.243 0.000 0.871 1164 P CB -0.160 31.397 31.700 -0.238 0.000 0.783 1165 G N 0.576 109.062 108.800 -0.523 0.000 2.507 1165 G HA2 -0.253 3.717 3.960 0.017 0.000 0.221 1165 G HA3 -0.253 3.717 3.960 0.017 0.000 0.221 1165 G C 1.246 175.969 174.900 -0.295 0.000 1.119 1165 G CA 0.678 45.427 45.100 -0.584 0.000 0.751 1165 G HN 0.455 nan 8.290 nan 0.000 0.574 1166 Q N -0.244 119.245 119.800 -0.518 0.000 2.241 1166 Q HA 0.274 4.624 4.340 0.017 0.000 0.296 1166 Q C -0.063 175.670 176.000 -0.444 0.000 0.889 1166 Q CA -0.247 54.984 55.803 -0.954 0.000 1.089 1166 Q CB 0.398 28.350 28.738 -1.310 0.000 1.195 1166 Q HN 0.632 nan 8.270 nan 0.000 0.451 1167 E N 1.937 122.019 120.200 -0.197 0.000 2.122 1167 E HA -0.254 4.106 4.350 0.017 0.000 0.198 1167 E C -0.849 175.646 176.600 -0.175 0.000 1.352 1167 E CA 0.224 56.544 56.400 -0.133 0.000 0.705 1167 E CB -0.258 29.497 29.700 0.092 0.000 1.084 1167 E HN 0.365 nan 8.360 nan 0.000 0.337 1168 R N 0.223 120.573 120.500 -0.250 0.000 2.297 1168 R HA 0.196 4.546 4.340 0.017 0.000 0.308 1168 R C 0.130 176.324 176.300 -0.177 0.000 1.029 1168 R CA -0.163 55.871 56.100 -0.111 0.000 0.929 1168 R CB 0.533 30.781 30.300 -0.087 0.000 1.046 1168 R HN 0.248 nan 8.270 nan 0.000 0.461 1169 Y N -0.666 119.677 120.300 0.071 0.000 2.445 1169 Y HA 0.039 4.599 4.550 0.016 0.000 0.247 1169 Y C 0.924 176.871 175.900 0.079 0.000 1.129 1169 Y CA -0.173 57.968 58.100 0.067 0.000 1.251 1169 Y CB 0.679 39.163 38.460 0.039 0.000 1.176 1169 Y HN 0.529 nan 8.280 nan 0.000 0.522 1170 D N 1.949 122.483 120.400 0.224 0.000 2.982 1170 D HA 0.005 4.655 4.640 0.017 0.000 0.238 1170 D C 0.167 176.572 176.300 0.174 0.000 1.168 1170 D CA 0.324 54.431 54.000 0.179 0.000 0.947 1170 D CB 0.001 40.900 40.800 0.164 0.000 1.147 1170 D HN 0.304 nan 8.370 nan 0.000 0.450 1171 T N -3.441 111.195 114.554 0.138 0.000 2.938 1171 T HA 0.162 4.522 4.350 0.017 0.000 0.285 1171 T C 1.215 175.961 174.700 0.076 0.000 1.028 1171 T CA -0.832 61.311 62.100 0.073 0.000 1.005 1171 T CB 1.115 69.991 68.868 0.012 0.000 1.157 1171 T HN 0.166 nan 8.240 nan 0.000 0.550 1172 Y N 1.478 121.738 120.300 -0.067 0.000 2.070 1172 Y HA -0.192 4.368 4.550 0.016 0.000 0.280 1172 Y C 2.788 178.676 175.900 -0.021 0.000 1.148 1172 Y CA 2.628 60.700 58.100 -0.047 0.000 1.125 1172 Y CB -0.550 37.864 38.460 -0.076 0.000 0.975 1172 Y HN 0.758 nan 8.280 nan 0.000 0.492 1173 S N -0.380 115.173 115.700 -0.246 0.000 2.402 1173 S HA 0.003 4.483 4.470 0.017 0.000 0.229 1173 S C 1.723 176.241 174.600 -0.137 0.000 1.021 1173 S CA 0.676 58.698 58.200 -0.297 0.000 0.974 1173 S CB -1.116 62.012 63.200 -0.120 0.000 0.800 1173 S HN 1.054 nan 8.310 nan 0.000 0.484 1174 G N 2.207 110.986 108.800 -0.035 0.000 2.323 1174 G HA2 -0.290 3.680 3.960 0.017 0.000 0.292 1174 G HA3 -0.290 3.680 3.960 0.017 0.000 0.292 1174 G C -0.069 174.913 174.900 0.136 0.000 1.040 1174 G CA 0.450 45.593 45.100 0.072 0.000 0.942 1174 G HN 0.828 nan 8.290 nan 0.000 0.506 1175 R N -0.694 119.845 120.500 0.065 0.000 2.515 1175 R HA 0.514 4.864 4.340 0.017 0.000 0.278 1175 R C -1.102 175.185 176.300 -0.023 0.000 1.107 1175 R CA -0.475 55.675 56.100 0.083 0.000 0.945 1175 R CB 1.599 31.924 30.300 0.042 0.000 1.219 1175 R HN 0.307 nan 8.270 nan 0.000 0.434 1176 V N 3.553 123.449 119.914 -0.029 0.000 2.667 1176 V HA 0.404 4.534 4.120 0.017 0.000 0.308 1176 V C 0.794 176.919 176.094 0.052 0.000 1.048 1176 V CA -1.007 61.244 62.300 -0.082 0.000 0.928 1176 V CB 1.671 33.346 31.823 -0.247 0.000 1.004 1176 V HN 0.583 nan 8.190 nan 0.000 0.444 1177 V N 3.905 123.866 119.914 0.079 0.000 3.287 1177 V HA 0.100 4.230 4.120 0.017 0.000 0.306 1177 V C 1.797 177.969 176.094 0.130 0.000 1.103 1177 V CA 0.431 62.802 62.300 0.117 0.000 1.159 1177 V CB 0.902 32.820 31.823 0.159 0.000 1.036 1177 V HN 0.918 nan 8.190 nan 0.000 0.487 1178 R N 1.819 122.371 120.500 0.085 0.000 2.096 1178 R HA -0.138 4.212 4.340 0.017 0.000 0.240 1178 R C 2.362 178.660 176.300 -0.003 0.000 1.139 1178 R CA 1.897 58.021 56.100 0.041 0.000 0.952 1178 R CB -0.277 30.036 30.300 0.022 0.000 0.854 1178 R HN 0.655 nan 8.270 nan 0.000 0.436 1179 R N -0.455 120.040 120.500 -0.007 0.000 2.200 1179 R HA -0.143 4.207 4.340 0.017 0.000 0.234 1179 R C 0.585 176.586 176.300 -0.498 0.000 1.127 1179 R CA 1.323 57.295 56.100 -0.212 0.000 0.989 1179 R CB 0.036 30.233 30.300 -0.172 0.000 0.869 1179 R HN 0.226 nan 8.270 nan 0.000 0.459 1180 F N -0.427 119.513 119.950 -0.016 0.000 2.735 1180 F HA 0.320 4.855 4.527 0.013 0.000 0.308 1180 F C 0.204 175.980 175.800 -0.040 0.000 1.112 1180 F CA -0.346 57.635 58.000 -0.032 0.000 1.235 1180 F CB 0.592 39.584 39.000 -0.013 0.000 1.027 1180 F HN -0.398 nan 8.300 nan 0.000 0.528 1181 K N 0.220 120.670 120.400 0.082 0.000 2.234 1181 K HA 0.434 4.764 4.320 0.017 0.000 0.282 1181 K C 1.135 177.752 176.600 0.028 0.000 1.039 1181 K CA 0.293 56.643 56.287 0.105 0.000 0.928 1181 K CB 1.095 33.654 32.500 0.098 0.000 1.039 1181 K HN 0.279 nan 8.250 nan 0.000 0.470 1182 G N 1.739 110.581 108.800 0.070 0.000 2.212 1182 G HA2 -0.344 3.626 3.960 0.017 0.000 0.267 1182 G HA3 -0.344 3.626 3.960 0.017 0.000 0.267 1182 G C 0.797 175.628 174.900 -0.115 0.000 1.002 1182 G CA 1.103 46.199 45.100 -0.007 0.000 0.729 1182 G HN 0.686 nan 8.290 nan 0.000 0.517 1183 S N -1.388 114.210 115.700 -0.169 0.000 2.522 1183 S HA 0.241 4.721 4.470 0.017 0.000 0.227 1183 S C 2.141 176.427 174.600 -0.523 0.000 0.986 1183 S CA 1.107 59.013 58.200 -0.490 0.000 0.929 1183 S CB -0.094 62.791 63.200 -0.525 0.000 0.769 1183 S HN 0.415 nan 8.310 nan 0.000 0.529 1184 M N 1.469 121.001 119.600 -0.113 0.000 2.134 1184 M HA 0.013 4.503 4.480 0.017 0.000 0.262 1184 M C 2.310 178.618 176.300 0.015 0.000 1.076 1184 M CA 1.416 56.755 55.300 0.065 0.000 1.143 1184 M CB -0.592 32.117 32.600 0.181 0.000 1.346 1184 M HN 0.450 nan 8.290 nan 0.000 0.421 1185 E N 0.038 120.230 120.200 -0.013 0.000 2.130 1185 E HA -0.280 4.080 4.350 0.017 0.000 0.196 1185 E C 1.725 178.311 176.600 -0.024 0.000 0.998 1185 E CA 1.607 58.001 56.400 -0.009 0.000 0.806 1185 E CB -0.138 29.549 29.700 -0.022 0.000 0.738 1185 E HN 0.435 nan 8.360 nan 0.000 0.459 1186 E N 0.355 120.484 120.200 -0.119 0.000 2.013 1186 E HA -0.210 4.150 4.350 0.017 0.000 0.202 1186 E C 1.742 178.381 176.600 0.066 0.000 1.018 1186 E CA 1.968 58.269 56.400 -0.165 0.000 0.834 1186 E CB -0.340 29.038 29.700 -0.537 0.000 0.770 1186 E HN 0.347 nan 8.360 nan 0.000 0.459 1187 W N 0.584 121.872 121.300 -0.019 0.000 2.318 1187 W HA -0.298 4.385 4.660 0.037 0.000 0.313 1187 W C 2.678 179.144 176.519 -0.087 0.000 1.221 1187 W CA 0.850 58.153 57.345 -0.071 0.000 1.266 1187 W CB -0.335 29.041 29.460 -0.140 0.000 1.150 1187 W HN 0.280 nan 8.180 nan 0.000 0.496 1188 Q N 0.284 120.182 119.800 0.162 0.000 1.993 1188 Q HA -0.185 4.165 4.340 0.017 0.000 0.202 1188 Q C 2.497 178.539 176.000 0.070 0.000 0.984 1188 Q CA 1.643 57.488 55.803 0.070 0.000 0.837 1188 Q CB -0.974 27.791 28.738 0.044 0.000 0.902 1188 Q HN 0.302 nan 8.270 nan 0.000 0.423 1189 A N 1.561 124.420 122.820 0.065 0.000 1.917 1189 A HA -0.217 4.113 4.320 0.017 0.000 0.219 1189 A C 2.152 179.774 177.584 0.063 0.000 1.182 1189 A CA 1.829 53.897 52.037 0.051 0.000 0.633 1189 A CB -0.678 18.342 19.000 0.033 0.000 0.819 1189 A HN 0.334 nan 8.150 nan 0.000 0.448 1190 M N -2.078 117.581 119.600 0.098 0.000 2.358 1190 M HA 0.006 4.496 4.480 0.017 0.000 0.264 1190 M C 1.652 177.993 176.300 0.067 0.000 1.064 1190 M CA 1.355 56.717 55.300 0.103 0.000 1.093 1190 M CB -0.378 32.335 32.600 0.188 0.000 1.401 1190 M HN 0.790 nan 8.290 nan 0.000 0.440 1191 G N -0.003 108.833 108.800 0.061 0.000 2.184 1191 G HA2 -0.177 3.793 3.960 0.017 0.000 0.206 1191 G HA3 -0.177 3.793 3.960 0.017 0.000 0.206 1191 G C 0.121 175.026 174.900 0.008 0.000 0.995 1191 G CA -0.276 44.847 45.100 0.038 0.000 0.651 1191 G HN 0.266 nan 8.290 nan 0.000 0.511 1192 V N 3.133 123.036 119.914 -0.018 0.000 2.617 1192 V HA 0.230 4.360 4.120 0.017 0.000 0.304 1192 V C 2.004 178.029 176.094 -0.116 0.000 1.040 1192 V CA 1.332 63.568 62.300 -0.106 0.000 1.149 1192 V CB 1.131 32.827 31.823 -0.211 0.000 0.914 1192 V HN 0.547 nan 8.190 nan 0.000 0.487 1193 M N 3.657 123.183 119.600 -0.124 0.000 2.435 1193 M HA 0.204 4.694 4.480 0.017 0.000 0.265 1193 M C 0.556 176.743 176.300 -0.187 0.000 1.104 1193 M CA 0.811 56.028 55.300 -0.139 0.000 1.140 1193 M CB 0.156 32.691 32.600 -0.107 0.000 1.372 1193 M HN 0.771 nan 8.290 nan 0.000 0.456 1194 N N -1.183 117.393 118.700 -0.206 0.000 3.344 1194 N HA 0.303 5.053 4.740 0.017 0.000 0.296 1194 N C -1.995 173.377 175.510 -0.231 0.000 1.571 1194 N CA -0.568 52.371 53.050 -0.185 0.000 0.844 1194 N CB 1.159 39.587 38.487 -0.098 0.000 1.718 1194 N HN 0.077 nan 8.380 nan 0.000 0.589 1195 Y N -0.637 119.615 120.300 -0.080 0.000 2.442 1195 Y HA 0.473 5.036 4.550 0.021 0.000 0.344 1195 Y C -0.231 175.617 175.900 -0.087 0.000 0.976 1195 Y CA -0.402 57.643 58.100 -0.092 0.000 1.040 1195 Y CB 1.806 40.197 38.460 -0.114 0.000 1.228 1195 Y HN 0.869 nan 8.280 nan 0.000 0.451 1196 E N 0.259 120.535 120.200 0.127 0.000 2.425 1196 E HA 0.520 4.880 4.350 0.017 0.000 0.272 1196 E C -1.308 175.325 176.600 0.054 0.000 1.061 1196 E CA -0.693 55.746 56.400 0.065 0.000 0.877 1196 E CB 1.226 30.954 29.700 0.047 0.000 1.590 1196 E HN 0.445 nan 8.360 nan 0.000 0.462 1197 M N -0.487 119.149 119.600 0.059 0.000 2.289 1197 M HA 0.297 4.787 4.480 0.017 0.000 0.335 1197 M C -0.054 176.271 176.300 0.043 0.000 0.961 1197 M CA 0.249 55.582 55.300 0.054 0.000 1.018 1197 M CB 0.697 33.346 32.600 0.082 0.000 1.678 1197 M HN 0.562 nan 8.290 nan 0.000 0.589 1198 E N -0.833 119.387 120.200 0.034 0.000 2.467 1198 E HA 0.071 4.431 4.350 0.017 0.000 0.213 1198 E C 1.750 178.351 176.600 0.001 0.000 0.823 1198 E CA 0.759 57.170 56.400 0.019 0.000 1.233 1198 E CB 0.209 29.921 29.700 0.019 0.000 1.233 1198 E HN 0.302 nan 8.360 nan 0.000 0.585 1199 S N 1.711 117.412 115.700 0.002 0.000 2.393 1199 S HA -0.359 4.121 4.470 0.017 0.000 0.235 1199 S C 2.297 176.888 174.600 -0.014 0.000 1.061 1199 S CA 1.617 59.812 58.200 -0.010 0.000 1.129 1199 S CB -0.944 62.250 63.200 -0.010 0.000 1.011 1199 S HN 0.292 nan 8.310 nan 0.000 0.436 1200 A N 1.716 124.535 122.820 -0.001 0.000 1.948 1200 A HA -0.114 4.216 4.320 0.017 0.000 0.220 1200 A C 2.465 180.057 177.584 0.012 0.000 1.177 1200 A CA 2.399 54.443 52.037 0.013 0.000 0.636 1200 A CB -1.719 17.297 19.000 0.027 0.000 0.815 1200 A HN 0.664 nan 8.150 nan 0.000 0.449 1201 T N -0.325 114.228 114.554 -0.000 0.000 2.857 1201 T HA -0.048 4.312 4.350 0.017 0.000 0.266 1201 T C 1.811 176.431 174.700 -0.133 0.000 1.048 1201 T CA 1.311 63.403 62.100 -0.013 0.000 1.139 1201 T CB -0.302 68.571 68.868 0.010 0.000 0.874 1201 T HN 0.397 nan 8.240 nan 0.000 0.455 1202 L N 1.463 122.606 121.223 -0.134 0.000 1.961 1202 L HA 0.131 4.481 4.340 0.017 0.000 0.209 1202 L C 2.138 178.904 176.870 -0.172 0.000 1.075 1202 L CA 1.622 56.337 54.840 -0.208 0.000 0.749 1202 L CB -0.997 40.973 42.059 -0.148 0.000 0.890 1202 L HN 0.171 nan 8.230 nan 0.000 0.433 1203 L N -0.501 120.675 121.223 -0.078 0.000 2.197 1203 L HA -0.244 4.106 4.340 0.017 0.000 0.215 1203 L C 2.268 179.142 176.870 0.006 0.000 1.095 1203 L CA 1.728 56.555 54.840 -0.021 0.000 0.764 1203 L CB -1.171 40.892 42.059 0.007 0.000 0.897 1203 L HN 0.419 nan 8.230 nan 0.000 0.436 1204 T N -0.222 114.315 114.554 -0.029 0.000 2.939 1204 T HA -0.048 4.313 4.350 0.017 0.000 0.254 1204 T C 1.750 176.329 174.700 -0.202 0.000 1.041 1204 T CA 1.222 63.318 62.100 -0.007 0.000 1.142 1204 T CB -0.013 68.888 68.868 0.056 0.000 0.874 1204 T HN 0.436 nan 8.240 nan 0.000 0.452 1205 M N -0.426 118.892 119.600 -0.470 0.000 2.558 1205 M HA 0.181 4.671 4.480 0.017 0.000 0.255 1205 M C 1.837 177.830 176.300 -0.510 0.000 1.113 1205 M CA 0.912 55.664 55.300 -0.912 0.000 1.097 1205 M CB -0.706 30.828 32.600 -1.777 0.000 1.426 1205 M HN 0.142 nan 8.290 nan 0.000 0.488 1206 C N 0.935 120.047 119.300 -0.313 0.000 2.524 1206 C HA 0.359 4.829 4.460 0.017 0.000 0.284 1206 C C 3.163 178.123 174.990 -0.050 0.000 1.346 1206 C CA 0.691 59.610 59.018 -0.166 0.000 1.739 1206 C CB -0.586 27.082 27.740 -0.120 0.000 2.119 1206 C HN 0.724 nan 8.230 nan 0.000 0.501 1207 A N 1.184 124.011 122.820 0.012 0.000 2.015 1207 A HA -0.100 4.230 4.320 0.017 0.000 0.219 1207 A C 2.155 179.818 177.584 0.131 0.000 1.163 1207 A CA 1.993 54.123 52.037 0.155 0.000 0.646 1207 A CB -0.582 18.616 19.000 0.330 0.000 0.806 1207 A HN 0.671 nan 8.150 nan 0.000 0.448 1208 S N -1.615 114.008 115.700 -0.128 0.000 2.575 1208 S HA 0.126 4.606 4.470 0.017 0.000 0.215 1208 S C 0.844 175.361 174.600 -0.138 0.000 0.966 1208 S CA 0.226 58.235 58.200 -0.319 0.000 0.911 1208 S CB -0.012 62.852 63.200 -0.561 0.000 0.780 1208 S HN 0.604 nan 8.310 nan 0.000 0.514 1209 Q N 0.556 120.306 119.800 -0.083 0.000 2.106 1209 Q HA 0.327 4.678 4.340 0.017 0.000 0.273 1209 Q C 0.373 176.369 176.000 -0.006 0.000 0.853 1209 Q CA -0.093 55.683 55.803 -0.046 0.000 1.118 1209 Q CB 0.912 29.604 28.738 -0.076 0.000 1.240 1209 Q HN 0.604 nan 8.270 nan 0.000 0.445 1210 G N 1.744 110.555 108.800 0.018 0.000 2.323 1210 G HA2 -0.268 3.702 3.960 0.017 0.000 0.292 1210 G HA3 -0.268 3.702 3.960 0.017 0.000 0.292 1210 G C -0.248 174.680 174.900 0.047 0.000 1.040 1210 G CA 0.383 45.506 45.100 0.038 0.000 0.942 1210 G HN 0.314 nan 8.290 nan 0.000 0.506 1211 L N -0.574 120.680 121.223 0.052 0.000 2.385 1211 L HA 0.545 4.895 4.340 0.017 0.000 0.273 1211 L C 0.977 177.902 176.870 0.093 0.000 0.990 1211 L CA -1.172 53.719 54.840 0.086 0.000 0.821 1211 L CB 1.640 43.766 42.059 0.111 0.000 1.279 1211 L HN 0.125 nan 8.230 nan 0.000 0.412 1212 R N 1.816 122.375 120.500 0.098 0.000 2.707 1212 R HA 0.782 5.132 4.340 0.017 0.000 0.270 1212 R C -0.391 175.981 176.300 0.120 0.000 1.083 1212 R CA -0.316 55.836 56.100 0.087 0.000 1.182 1212 R CB 1.139 31.474 30.300 0.058 0.000 1.084 1212 R HN 0.747 nan 8.270 nan 0.000 0.528 1213 A N -0.118 122.756 122.820 0.089 0.000 2.590 1213 A HA 0.595 4.925 4.320 0.017 0.000 0.296 1213 A C -1.160 176.455 177.584 0.051 0.000 1.050 1213 A CA -0.287 51.810 52.037 0.100 0.000 0.697 1213 A CB 1.874 20.925 19.000 0.084 0.000 1.277 1213 A HN 0.778 nan 8.150 nan 0.000 0.411 1214 G N 0.088 108.915 108.800 0.046 0.000 2.696 1214 G HA2 0.714 4.684 3.960 0.017 0.000 0.295 1214 G HA3 0.714 4.684 3.960 0.017 0.000 0.295 1214 G C -1.125 173.783 174.900 0.014 0.000 1.398 1214 G CA -0.279 44.829 45.100 0.014 0.000 0.920 1214 G HN 1.255 nan 8.290 nan 0.000 0.492 1215 M N 2.030 121.631 119.600 0.001 0.000 2.324 1215 M HA 0.651 5.141 4.480 0.017 0.000 0.288 1215 M C -1.738 174.556 176.300 -0.009 0.000 1.097 1215 M CA -0.960 54.340 55.300 0.001 0.000 0.928 1215 M CB 2.192 34.792 32.600 0.001 0.000 1.648 1215 M HN 0.712 nan 8.290 nan 0.000 0.460 1216 V N 4.011 123.920 119.914 -0.009 0.000 2.735 1216 V HA 1.042 5.172 4.120 0.017 0.000 0.310 1216 V C -1.557 174.530 176.094 -0.012 0.000 1.061 1216 V CA -0.044 62.246 62.300 -0.017 0.000 0.913 1216 V CB 1.828 33.635 31.823 -0.028 0.000 1.005 1216 V HN 1.063 nan 8.190 nan 0.000 0.428 1217 A N 3.695 126.506 122.820 -0.015 0.000 2.498 1217 A HA 0.948 5.278 4.320 0.017 0.000 0.298 1217 A C -0.111 177.467 177.584 -0.012 0.000 1.075 1217 A CA -0.315 51.718 52.037 -0.007 0.000 0.714 1217 A CB 1.907 20.906 19.000 -0.002 0.000 1.299 1217 A HN 1.855 nan 8.150 nan 0.000 0.407 1218 G N 0.256 109.057 108.800 0.001 0.000 2.370 1218 G HA2 0.520 4.490 3.960 0.017 0.000 0.317 1218 G HA3 0.520 4.490 3.960 0.017 0.000 0.317 1218 G C -0.352 174.555 174.900 0.012 0.000 1.162 1218 G CA -0.375 44.729 45.100 0.007 0.000 0.922 1218 G HN 0.940 nan 8.290 nan 0.000 0.454 1219 V N 4.120 124.037 119.914 0.005 0.000 2.475 1219 V HA -0.020 4.110 4.120 0.017 0.000 0.292 1219 V C 1.523 177.626 176.094 0.015 0.000 1.003 1219 V CA 0.628 62.928 62.300 -0.001 0.000 1.120 1219 V CB -0.049 31.764 31.823 -0.018 0.000 0.937 1219 V HN 0.773 nan 8.190 nan 0.000 0.476 1220 I N 3.089 123.671 120.570 0.020 0.000 4.139 1220 I HA 0.494 4.674 4.170 0.017 0.000 0.320 1220 I C 0.427 176.561 176.117 0.029 0.000 1.290 1220 I CA 0.412 61.730 61.300 0.029 0.000 1.253 1220 I CB 1.036 39.061 38.000 0.041 0.000 1.122 1220 I HN 0.446 nan 8.210 nan 0.000 0.421 1221 V N 1.240 121.168 119.914 0.023 0.000 3.120 1221 V HA 0.407 4.538 4.120 0.017 0.000 0.303 1221 V C -1.871 174.225 176.094 0.004 0.000 1.238 1221 V CA -0.532 61.780 62.300 0.021 0.000 1.008 1221 V CB 2.466 34.311 31.823 0.037 0.000 1.064 1221 V HN 0.395 nan 8.190 nan 0.000 0.434 1222 N N 4.350 123.050 118.700 0.000 0.000 2.476 1222 N HA 0.372 5.122 4.740 0.017 0.000 0.257 1222 N C 0.717 176.229 175.510 0.003 0.000 0.970 1222 N CA -0.862 52.178 53.050 -0.017 0.000 0.938 1222 N CB 1.072 39.542 38.487 -0.030 0.000 1.144 1222 N HN 0.567 nan 8.380 nan 0.000 0.500 1223 R N 1.022 121.531 120.500 0.014 0.000 2.105 1223 R HA -0.049 4.301 4.340 0.017 0.000 0.239 1223 R C 0.291 176.611 176.300 0.033 0.000 1.135 1223 R CA 1.168 57.293 56.100 0.042 0.000 0.967 1223 R CB -0.732 29.620 30.300 0.087 0.000 0.861 1223 R HN 0.482 nan 8.270 nan 0.000 0.442 1224 T N 1.899 116.461 114.554 0.013 0.000 3.477 1224 T HA 0.245 4.605 4.350 0.017 0.000 0.347 1224 T C -0.052 174.650 174.700 0.004 0.000 1.567 1224 T CA -0.117 61.990 62.100 0.012 0.000 1.169 1224 T CB 0.391 69.261 68.868 0.004 0.000 1.196 1224 T HN 0.097 nan 8.240 nan 0.000 0.768 1225 Q N 1.734 121.541 119.800 0.012 0.000 2.394 1225 Q HA 0.453 4.803 4.340 0.017 0.000 0.273 1225 Q C 0.412 176.421 176.000 0.015 0.000 1.089 1225 Q CA -0.691 55.118 55.803 0.010 0.000 0.812 1225 Q CB 1.471 30.215 28.738 0.010 0.000 1.353 1225 Q HN 0.480 nan 8.270 nan 0.000 0.438 1226 Q N 0.334 120.142 119.800 0.014 0.000 2.360 1226 Q HA 0.321 4.671 4.340 0.017 0.000 0.261 1226 Q C -0.221 175.788 176.000 0.015 0.000 0.802 1226 Q CA -0.211 55.601 55.803 0.015 0.000 0.983 1226 Q CB 0.363 29.109 28.738 0.014 0.000 1.211 1226 Q HN 0.375 nan 8.270 nan 0.000 0.523 1227 E N 1.493 121.702 120.200 0.015 0.000 2.390 1227 E HA 0.164 4.524 4.350 0.017 0.000 0.261 1227 E C -0.258 176.352 176.600 0.016 0.000 1.076 1227 E CA -0.426 55.983 56.400 0.015 0.000 0.905 1227 E CB 0.920 30.629 29.700 0.015 0.000 0.984 1227 E HN 0.467 nan 8.360 nan 0.000 0.427 1228 I N 1.898 122.477 120.570 0.015 0.000 2.517 1228 I HA 0.185 4.365 4.170 0.017 0.000 0.285 1228 I C -2.026 174.101 176.117 0.016 0.000 1.106 1228 I CA -1.500 59.810 61.300 0.016 0.000 1.402 1228 I CB 0.218 38.227 38.000 0.014 0.000 1.399 1228 I HN 0.101 nan 8.210 nan 0.000 0.535 1229 P HA 0.049 nan 4.420 nan 0.000 0.263 1229 P C -0.475 176.835 177.300 0.016 0.000 1.195 1229 P CA 0.108 63.219 63.100 0.017 0.000 0.762 1229 P CB 0.368 32.080 31.700 0.019 0.000 0.799 1230 N N 1.477 120.187 118.700 0.016 0.000 2.240 1230 N HA -0.048 4.702 4.740 0.017 0.000 0.245 1230 N C 1.513 177.031 175.510 0.013 0.000 1.311 1230 N CA 0.244 53.303 53.050 0.014 0.000 0.873 1230 N CB -0.194 38.301 38.487 0.014 0.000 1.049 1230 N HN 0.472 nan 8.380 nan 0.000 0.466 1231 A N 0.850 123.677 122.820 0.011 0.000 2.404 1231 A HA -0.185 4.145 4.320 0.017 0.000 0.189 1231 A C 0.470 178.060 177.584 0.010 0.000 1.145 1231 A CA 1.508 53.550 52.037 0.010 0.000 0.839 1231 A CB -1.202 17.803 19.000 0.008 0.000 0.848 1231 A HN 0.799 nan 8.150 nan 0.000 0.545 1232 E N 0.730 120.935 120.200 0.009 0.000 1.865 1232 E HA 0.348 4.708 4.350 0.017 0.000 0.269 1232 E C -0.625 175.981 176.600 0.011 0.000 1.177 1232 E CA 0.270 56.676 56.400 0.009 0.000 0.932 1232 E CB -0.316 29.387 29.700 0.006 0.000 1.066 1232 E HN 0.340 nan 8.360 nan 0.000 0.405 1233 T N 2.217 116.779 114.554 0.014 0.000 3.400 1233 T HA 0.403 4.763 4.350 0.017 0.000 0.364 1233 T C 0.412 175.123 174.700 0.019 0.000 1.636 1233 T CA -0.584 61.526 62.100 0.018 0.000 1.211 1233 T CB -0.027 68.852 68.868 0.019 0.000 1.180 1233 T HN 0.646 nan 8.240 nan 0.000 0.730 1234 M N -0.297 119.313 119.600 0.018 0.000 1.440 1234 M HA 0.064 4.555 4.480 0.017 0.000 0.172 1234 M C 1.563 177.872 176.300 0.016 0.000 0.990 1234 M CA -0.235 55.077 55.300 0.019 0.000 0.702 1234 M CB -0.375 32.235 32.600 0.016 0.000 1.659 1234 M HN 0.239 nan 8.290 nan 0.000 0.636 1235 K N 1.857 122.262 120.400 0.009 0.000 2.097 1235 K HA -0.249 4.081 4.320 0.017 0.000 0.214 1235 K C 1.609 178.211 176.600 0.003 0.000 1.052 1235 K CA 2.935 59.224 56.287 0.004 0.000 0.932 1235 K CB -0.398 32.102 32.500 -0.001 0.000 0.716 1235 K HN 0.694 nan 8.250 nan 0.000 0.455 1236 Q N -1.305 118.498 119.800 0.005 0.000 2.398 1236 Q HA 0.031 4.381 4.340 0.017 0.000 0.204 1236 Q C 1.617 177.633 176.000 0.028 0.000 0.932 1236 Q CA 1.307 57.109 55.803 -0.000 0.000 0.916 1236 Q CB -0.135 28.596 28.738 -0.013 0.000 1.024 1236 Q HN 0.050 nan 8.270 nan 0.000 0.504 1237 T N 1.759 116.336 114.554 0.039 0.000 2.643 1237 T HA -0.171 4.190 4.350 0.017 0.000 0.264 1237 T C 1.187 175.927 174.700 0.067 0.000 1.045 1237 T CA 1.860 63.996 62.100 0.061 0.000 1.155 1237 T CB -0.229 68.666 68.868 0.044 0.000 0.863 1237 T HN 0.590 nan 8.240 nan 0.000 0.420 1238 E N 1.735 121.961 120.200 0.043 0.000 2.338 1238 E HA -0.056 4.304 4.350 0.017 0.000 0.197 1238 E C 2.283 178.906 176.600 0.038 0.000 1.007 1238 E CA 1.174 57.595 56.400 0.035 0.000 0.849 1238 E CB -0.184 29.527 29.700 0.018 0.000 0.774 1238 E HN 0.577 nan 8.360 nan 0.000 0.506 1239 S N -0.716 115.008 115.700 0.040 0.000 2.503 1239 S HA -0.047 4.433 4.470 0.017 0.000 0.217 1239 S C 1.758 176.402 174.600 0.075 0.000 0.999 1239 S CA 0.253 58.472 58.200 0.031 0.000 0.914 1239 S CB -0.254 62.945 63.200 -0.001 0.000 0.782 1239 S HN 0.379 nan 8.310 nan 0.000 0.520 1240 H N 1.802 120.869 119.070 -0.005 0.000 2.267 1240 H HA 0.020 4.590 4.556 0.024 0.000 0.297 1240 H C 2.336 177.662 175.328 -0.004 0.000 1.080 1240 H CA 1.295 57.341 56.048 -0.003 0.000 1.278 1240 H CB -0.328 29.436 29.762 0.003 0.000 1.365 1240 H HN 0.548 nan 8.280 nan 0.000 0.489 1241 A N 0.115 123.014 122.820 0.132 0.000 2.178 1241 A HA -0.082 4.248 4.320 0.017 0.000 0.218 1241 A C 2.464 180.070 177.584 0.037 0.000 1.157 1241 A CA 1.117 53.173 52.037 0.032 0.000 0.689 1241 A CB -0.478 18.523 19.000 0.003 0.000 0.787 1241 A HN 0.331 nan 8.150 nan 0.000 0.465 1242 V N -0.454 119.489 119.914 0.049 0.000 2.379 1242 V HA -0.202 3.928 4.120 0.017 0.000 0.245 1242 V C 2.366 178.474 176.094 0.022 0.000 1.044 1242 V CA 2.355 64.668 62.300 0.022 0.000 1.036 1242 V CB -0.413 31.416 31.823 0.009 0.000 0.664 1242 V HN 0.544 nan 8.190 nan 0.000 0.453 1243 K N -0.584 119.843 120.400 0.044 0.000 2.305 1243 K HA 0.105 4.435 4.320 0.017 0.000 0.199 1243 K C 1.862 178.485 176.600 0.039 0.000 1.047 1243 K CA 0.570 56.879 56.287 0.036 0.000 0.976 1243 K CB -0.002 32.521 32.500 0.039 0.000 0.765 1243 K HN 0.274 nan 8.250 nan 0.000 0.474 1244 I N 0.334 120.936 120.570 0.053 0.000 2.110 1244 I HA -0.214 3.966 4.170 0.017 0.000 0.236 1244 I C 2.242 178.361 176.117 0.003 0.000 1.068 1244 I CA 1.060 62.375 61.300 0.024 0.000 1.333 1244 I CB -1.118 36.879 38.000 -0.005 0.000 1.054 1244 I HN -0.031 nan 8.210 nan 0.000 0.402 1245 V N 1.042 120.956 119.914 0.001 0.000 2.370 1245 V HA -0.249 3.881 4.120 0.017 0.000 0.252 1245 V C 2.522 178.612 176.094 -0.006 0.000 1.068 1245 V CA 1.914 64.211 62.300 -0.005 0.000 1.061 1245 V CB -0.190 31.633 31.823 -0.001 0.000 0.656 1245 V HN 0.223 nan 8.190 nan 0.000 0.455 1246 V N -0.340 119.573 119.914 -0.002 0.000 2.407 1246 V HA -0.104 4.026 4.120 0.017 0.000 0.245 1246 V C 2.629 178.719 176.094 -0.006 0.000 1.041 1246 V CA 2.005 64.302 62.300 -0.005 0.000 1.040 1246 V CB -0.579 31.242 31.823 -0.003 0.000 0.671 1246 V HN 0.567 nan 8.190 nan 0.000 0.455 1247 E N 0.822 121.020 120.200 -0.002 0.000 2.017 1247 E HA -0.194 4.166 4.350 0.017 0.000 0.193 1247 E C 2.364 178.957 176.600 -0.013 0.000 0.997 1247 E CA 1.688 58.085 56.400 -0.005 0.000 0.804 1247 E CB -0.467 29.234 29.700 0.002 0.000 0.757 1247 E HN 0.454 nan 8.360 nan 0.000 0.448 1248 A N 1.318 124.128 122.820 -0.017 0.000 1.958 1248 A HA -0.216 4.114 4.320 0.017 0.000 0.221 1248 A C 2.404 179.971 177.584 -0.029 0.000 1.178 1248 A CA 2.563 54.584 52.037 -0.028 0.000 0.642 1248 A CB -0.736 18.244 19.000 -0.032 0.000 0.816 1248 A HN 0.343 nan 8.150 nan 0.000 0.453 1249 A N -0.516 122.290 122.820 -0.023 0.000 1.972 1249 A HA -0.168 4.162 4.320 0.017 0.000 0.219 1249 A C 2.213 179.781 177.584 -0.026 0.000 1.169 1249 A CA 1.538 53.560 52.037 -0.026 0.000 0.635 1249 A CB -0.429 18.558 19.000 -0.022 0.000 0.810 1249 A HN 0.603 nan 8.150 nan 0.000 0.446 1250 R N -0.611 119.877 120.500 -0.020 0.000 2.082 1250 R HA -0.114 4.237 4.340 0.017 0.000 0.228 1250 R C 2.333 178.620 176.300 -0.021 0.000 1.140 1250 R CA 1.547 57.636 56.100 -0.018 0.000 0.920 1250 R CB -0.450 29.842 30.300 -0.014 0.000 0.828 1250 R HN 0.470 nan 8.270 nan 0.000 0.430 1251 R N 0.688 121.175 120.500 -0.023 0.000 2.228 1251 R HA -0.232 4.118 4.340 0.017 0.000 0.264 1251 R C 2.207 178.491 176.300 -0.027 0.000 1.179 1251 R CA 1.575 57.660 56.100 -0.026 0.000 0.998 1251 R CB -0.694 29.586 30.300 -0.033 0.000 0.885 1251 R HN 0.323 nan 8.270 nan 0.000 0.466 1252 L N 0.444 121.649 121.223 -0.029 0.000 2.116 1252 L HA 0.050 4.400 4.340 0.017 0.000 0.200 1252 L C 1.534 178.389 176.870 -0.024 0.000 1.084 1252 L CA 0.139 54.962 54.840 -0.028 0.000 0.766 1252 L CB -0.707 41.332 42.059 -0.033 0.000 0.930 1252 L HN -0.005 nan 8.230 nan 0.000 0.453 1253 L N 0.000 121.206 121.223 -0.028 0.000 2.949 1253 L HA 0.000 4.350 4.340 0.017 0.000 0.249 1253 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 1253 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 1253 L HN 0.000 nan 8.230 nan 0.000 0.502