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 1n4d_1_B DATA FIRST_RESID 1001 DATA SEQUENCE APRVITLSPA NTELAFAAGI TPVGVSSYSD YPPQAQKIEQ VSTWQGXNLE DATA SEQUENCE RIVALKPDLV IAWRGGNAER QVDQLASLGI KVXWVDATSI EQIANALRQL DATA SEQUENCE APWSPQPDKA EQAAQSLLDQ YAQLKAQYAD KPKKRVFLQF GINPPFTSGK DATA SEQUENCE ESIQNQVLEV CGGENIFKDS RVPWPQVSRE QVLARSPQAI VITGXXXXXX DATA SEQUENCE XXXXXXXXXX XIPVIPLTSD WFERASPRII LAAQQLCNAL SQVD 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 1001 A HA 0.000 nan 4.320 nan 0.000 0.244 1001 A C 0.000 177.595 177.584 0.018 0.000 1.274 1001 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1001 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 1002 P HA 0.403 nan 4.420 nan 0.000 0.267 1002 P C -0.482 176.872 177.300 0.089 0.000 1.200 1002 P CA 0.081 63.242 63.100 0.102 0.000 0.772 1002 P CB 0.339 32.162 31.700 0.206 0.000 0.855 1003 R N 1.336 121.881 120.500 0.076 0.000 2.216 1003 R HA 0.413 4.753 4.340 0.000 0.000 0.332 1003 R C -0.748 175.545 176.300 -0.011 0.000 1.056 1003 R CA -0.539 55.572 56.100 0.020 0.000 0.901 1003 R CB 0.593 30.897 30.300 0.007 0.000 1.039 1003 R HN 0.213 nan 8.270 nan 0.000 0.456 1004 V N 5.319 125.197 119.914 -0.059 0.000 2.628 1004 V HA 0.491 4.611 4.120 0.000 0.000 0.306 1004 V C 0.110 176.124 176.094 -0.132 0.000 1.045 1004 V CA -0.792 61.432 62.300 -0.127 0.000 0.905 1004 V CB 2.127 33.856 31.823 -0.156 0.000 0.997 1004 V HN 0.635 nan 8.190 nan 0.000 0.436 1005 I N 3.118 123.599 120.570 -0.149 0.000 2.474 1005 I HA 0.534 4.704 4.170 0.000 0.000 0.294 1005 I C -0.131 175.903 176.117 -0.139 0.000 1.005 1005 I CA -0.354 60.872 61.300 -0.123 0.000 1.113 1005 I CB 2.553 40.490 38.000 -0.104 0.000 1.289 1005 I HN 0.764 nan 8.210 nan 0.000 0.436 1006 T N 3.919 118.407 114.554 -0.110 0.000 2.791 1006 T HA 0.364 4.714 4.350 0.000 0.000 0.288 1006 T C 0.246 174.901 174.700 -0.074 0.000 0.999 1006 T CA -0.711 61.326 62.100 -0.104 0.000 0.952 1006 T CB 1.255 70.067 68.868 -0.094 0.000 0.938 1006 T HN 0.216 nan 8.240 nan 0.000 0.444 1007 L N 2.834 124.019 121.223 -0.063 0.000 2.645 1007 L HA 0.326 4.666 4.340 0.000 0.000 0.235 1007 L C 1.081 177.939 176.870 -0.020 0.000 1.150 1007 L CA 0.286 55.117 54.840 -0.015 0.000 0.911 1007 L CB -1.800 40.275 42.059 0.027 0.000 1.077 1007 L HN 1.028 nan 8.230 nan 0.000 0.438 1008 S N -4.070 111.563 115.700 -0.111 0.000 2.547 1008 S HA 0.523 4.993 4.470 0.000 0.000 0.270 1008 S C -2.435 172.035 174.600 -0.217 0.000 1.150 1008 S CA -0.968 57.079 58.200 -0.255 0.000 0.850 1008 S CB 2.018 64.882 63.200 -0.559 0.000 1.118 1008 S HN -0.225 nan 8.310 nan 0.000 0.461 1009 P HA -0.099 nan 4.420 nan 0.000 0.216 1009 P C 1.640 178.869 177.300 -0.117 0.000 1.153 1009 P CA 2.417 65.443 63.100 -0.124 0.000 0.858 1009 P CB -0.109 31.506 31.700 -0.142 0.000 0.789 1010 A N -0.038 122.647 122.820 -0.225 0.000 1.845 1010 A HA -0.231 4.089 4.320 0.000 0.000 0.215 1010 A C 2.066 179.576 177.584 -0.123 0.000 1.195 1010 A CA 2.034 53.960 52.037 -0.185 0.000 0.616 1010 A CB -1.630 17.200 19.000 -0.283 0.000 0.832 1010 A HN 0.131 nan 8.150 nan 0.000 0.443 1011 N N -0.150 118.455 118.700 -0.160 0.000 2.348 1011 N HA -0.100 4.640 4.740 0.000 0.000 0.185 1011 N C 1.593 177.067 175.510 -0.061 0.000 1.019 1011 N CA 1.689 54.677 53.050 -0.103 0.000 0.880 1011 N CB -0.773 37.647 38.487 -0.113 0.000 0.965 1011 N HN 0.544 nan 8.380 nan 0.000 0.437 1012 T N 1.415 115.949 114.554 -0.035 0.000 2.732 1012 T HA -0.056 4.294 4.350 0.000 0.000 0.261 1012 T C 1.671 176.457 174.700 0.144 0.000 1.040 1012 T CA 0.993 63.119 62.100 0.043 0.000 1.145 1012 T CB -0.100 68.813 68.868 0.075 0.000 0.866 1012 T HN 0.366 nan 8.240 nan 0.000 0.427 1013 E N 0.829 121.110 120.200 0.135 0.000 2.085 1013 E HA -0.132 4.218 4.350 0.000 0.000 0.194 1013 E C 2.170 178.857 176.600 0.144 0.000 0.994 1013 E CA 0.813 57.325 56.400 0.186 0.000 0.801 1013 E CB -0.320 29.472 29.700 0.154 0.000 0.743 1013 E HN 0.155 nan 8.360 nan 0.000 0.453 1014 L N 1.153 122.411 121.223 0.059 0.000 2.043 1014 L HA -0.231 4.109 4.340 0.000 0.000 0.212 1014 L C 2.264 179.145 176.870 0.019 0.000 1.075 1014 L CA 2.065 56.919 54.840 0.023 0.000 0.752 1014 L CB -0.842 41.208 42.059 -0.015 0.000 0.891 1014 L HN 0.087 nan 8.230 nan 0.000 0.432 1015 A N -1.291 121.524 122.820 -0.010 0.000 1.845 1015 A HA -0.241 4.079 4.320 0.000 0.000 0.215 1015 A C 2.236 179.770 177.584 -0.083 0.000 1.195 1015 A CA 1.949 53.934 52.037 -0.086 0.000 0.616 1015 A CB -1.178 17.715 19.000 -0.177 0.000 0.832 1015 A HN 0.399 nan 8.150 nan 0.000 0.443 1016 F N 0.168 120.104 119.950 -0.023 0.000 2.095 1016 F HA -0.192 4.335 4.527 0.000 0.000 0.298 1016 F C 2.861 178.652 175.800 -0.014 0.000 1.104 1016 F CA 1.353 59.338 58.000 -0.024 0.000 1.232 1016 F CB -0.299 38.677 39.000 -0.041 0.000 0.987 1016 F HN 0.277 nan 8.300 nan 0.000 0.475 1017 A N -0.153 122.779 122.820 0.186 0.000 1.940 1017 A HA -0.134 4.186 4.320 0.000 0.000 0.219 1017 A C 2.218 179.841 177.584 0.066 0.000 1.176 1017 A CA 1.661 53.761 52.037 0.105 0.000 0.631 1017 A CB -1.285 17.759 19.000 0.074 0.000 0.814 1017 A HN 0.324 nan 8.150 nan 0.000 0.446 1018 A N -1.891 120.956 122.820 0.046 0.000 2.239 1018 A HA 0.374 4.694 4.320 0.000 0.000 0.209 1018 A C 1.802 179.402 177.584 0.026 0.000 1.171 1018 A CA 1.337 53.392 52.037 0.030 0.000 0.768 1018 A CB -0.998 18.014 19.000 0.020 0.000 0.790 1018 A HN 1.970 nan 8.150 nan 0.000 0.478 1019 G N -1.390 107.427 108.800 0.029 0.000 2.131 1019 G HA2 -0.192 3.768 3.960 0.000 0.000 0.223 1019 G HA3 -0.192 3.768 3.960 0.000 0.000 0.223 1019 G C 0.019 174.900 174.900 -0.032 0.000 0.990 1019 G CA 0.181 45.294 45.100 0.022 0.000 0.671 1019 G HN 0.455 nan 8.290 nan 0.000 0.521 1020 I N 0.948 121.455 120.570 -0.105 0.000 2.437 1020 I HA 0.485 4.655 4.170 0.000 0.000 0.298 1020 I C 0.104 175.933 176.117 -0.480 0.000 0.984 1020 I CA -0.615 60.568 61.300 -0.196 0.000 1.214 1020 I CB 2.007 39.915 38.000 -0.153 0.000 1.365 1020 I HN -0.003 nan 8.210 nan 0.000 0.469 1021 T N 5.610 119.918 114.554 -0.410 0.000 2.963 1021 T HA 0.319 4.669 4.350 0.000 0.000 0.343 1021 T C -2.368 172.118 174.700 -0.357 0.000 1.146 1021 T CA -1.221 60.541 62.100 -0.564 0.000 1.016 1021 T CB 0.672 69.403 68.868 -0.227 0.000 1.046 1021 T HN 0.282 nan 8.240 nan 0.000 0.496 1022 P HA 0.012 nan 4.420 nan 0.000 0.264 1022 P C 0.983 178.210 177.300 -0.122 0.000 1.183 1022 P CA -0.239 62.730 63.100 -0.218 0.000 0.763 1022 P CB 0.484 32.064 31.700 -0.201 0.000 0.807 1023 V N 0.664 120.525 119.914 -0.088 0.000 3.563 1023 V HA 0.520 4.640 4.120 0.000 0.000 0.299 1023 V C 0.606 176.673 176.094 -0.046 0.000 1.290 1023 V CA 0.526 62.793 62.300 -0.054 0.000 1.201 1023 V CB -0.874 30.923 31.823 -0.043 0.000 1.045 1023 V HN 0.671 nan 8.190 nan 0.000 0.425 1024 G N -0.455 108.313 108.800 -0.053 0.000 2.433 1024 G HA2 0.539 4.499 3.960 0.000 0.000 0.306 1024 G HA3 0.539 4.499 3.960 0.000 0.000 0.306 1024 G C -1.214 173.659 174.900 -0.044 0.000 1.627 1024 G CA 0.145 45.220 45.100 -0.041 0.000 0.893 1024 G HN 1.150 nan 8.290 nan 0.000 0.648 1025 V N -1.027 118.871 119.914 -0.027 0.000 3.105 1025 V HA 0.992 5.112 4.120 0.000 0.000 0.311 1025 V C 0.615 176.695 176.094 -0.024 0.000 1.282 1025 V CA 0.020 62.306 62.300 -0.024 0.000 1.065 1025 V CB 1.151 32.976 31.823 0.004 0.000 1.136 1025 V HN 1.679 nan 8.190 nan 0.000 0.469 1026 S N -0.194 115.491 115.700 -0.025 0.000 2.690 1026 S HA 0.390 4.860 4.470 0.000 0.000 0.285 1026 S C 1.516 176.094 174.600 -0.037 0.000 1.135 1026 S CA 0.202 58.388 58.200 -0.024 0.000 1.020 1026 S CB 0.883 64.066 63.200 -0.028 0.000 1.159 1026 S HN 1.925 nan 8.310 nan 0.000 0.534 1027 S N 0.014 115.691 115.700 -0.038 0.000 2.369 1027 S HA -0.203 4.267 4.470 0.000 0.000 0.225 1027 S C 0.496 174.942 174.600 -0.256 0.000 1.043 1027 S CA 1.254 59.375 58.200 -0.130 0.000 1.074 1027 S CB -1.106 62.062 63.200 -0.054 0.000 0.962 1027 S HN 0.768 nan 8.310 nan 0.000 0.433 1028 Y N 1.596 121.841 120.300 -0.091 0.000 2.631 1028 Y HA 0.507 5.057 4.550 0.000 0.000 0.361 1028 Y C 0.338 176.201 175.900 -0.062 0.000 0.941 1028 Y CA -0.699 57.356 58.100 -0.074 0.000 1.327 1028 Y CB 0.275 38.671 38.460 -0.107 0.000 1.299 1028 Y HN 0.117 nan 8.280 nan 0.000 0.578 1029 S N 0.675 116.408 115.700 0.056 0.000 3.513 1029 S HA -0.015 4.455 4.470 0.000 0.000 0.209 1029 S C 0.798 175.436 174.600 0.063 0.000 1.446 1029 S CA -0.335 57.896 58.200 0.052 0.000 1.150 1029 S CB -0.527 62.694 63.200 0.035 0.000 1.266 1029 S HN 0.629 nan 8.310 nan 0.000 0.502 1030 D N -0.076 120.378 120.400 0.090 0.000 2.312 1030 D HA -0.100 4.540 4.640 0.000 0.000 0.211 1030 D C 0.115 176.471 176.300 0.093 0.000 0.964 1030 D CA 0.671 54.721 54.000 0.085 0.000 0.877 1030 D CB -0.029 40.842 40.800 0.119 0.000 0.924 1030 D HN 0.495 nan 8.370 nan 0.000 0.515 1031 Y N 0.085 120.371 120.300 -0.022 0.000 2.376 1031 Y HA 0.419 4.969 4.550 -0.000 0.000 0.340 1031 Y C -2.543 173.301 175.900 -0.094 0.000 0.965 1031 Y CA -2.903 55.163 58.100 -0.058 0.000 1.078 1031 Y CB 1.943 40.401 38.460 -0.005 0.000 1.193 1031 Y HN -0.235 nan 8.280 nan 0.000 0.452 1032 P HA 0.079 nan 4.420 nan 0.000 0.272 1032 P C -2.064 174.821 177.300 -0.691 0.000 1.230 1032 P CA -0.986 61.462 63.100 -1.087 0.000 0.788 1032 P CB 0.536 31.563 31.700 -1.122 0.000 0.949 1033 P HA -0.221 nan 4.420 nan 0.000 0.218 1033 P C 0.924 178.074 177.300 -0.250 0.000 1.146 1033 P CA 1.738 64.667 63.100 -0.284 0.000 0.813 1033 P CB -0.015 31.562 31.700 -0.205 0.000 0.778 1034 Q N 0.317 119.902 119.800 -0.358 0.000 2.226 1034 Q HA -0.039 4.301 4.340 0.000 0.000 0.204 1034 Q C 2.426 178.346 176.000 -0.133 0.000 0.975 1034 Q CA 1.730 57.389 55.803 -0.240 0.000 0.866 1034 Q CB -1.257 27.319 28.738 -0.270 0.000 0.915 1034 Q HN 0.243 nan 8.270 nan 0.000 0.440 1035 A N 0.783 123.471 122.820 -0.220 0.000 2.070 1035 A HA -0.257 4.063 4.320 0.000 0.000 0.220 1035 A C 1.867 179.473 177.584 0.035 0.000 1.159 1035 A CA 1.294 53.371 52.037 0.067 0.000 0.656 1035 A CB -0.389 18.680 19.000 0.114 0.000 0.800 1035 A HN 0.414 nan 8.150 nan 0.000 0.453 1036 Q N -0.372 119.413 119.800 -0.026 0.000 2.291 1036 Q HA -0.105 4.235 4.340 0.000 0.000 0.206 1036 Q C 1.448 177.444 176.000 -0.007 0.000 0.976 1036 Q CA 1.249 57.042 55.803 -0.016 0.000 0.875 1036 Q CB -0.102 28.620 28.738 -0.027 0.000 0.927 1036 Q HN 0.625 nan 8.270 nan 0.000 0.450 1037 K N -0.081 120.320 120.400 0.002 0.000 2.426 1037 K HA 0.077 4.397 4.320 0.000 0.000 0.193 1037 K C -0.043 176.570 176.600 0.020 0.000 1.028 1037 K CA 0.097 56.389 56.287 0.008 0.000 1.047 1037 K CB 0.422 32.926 32.500 0.008 0.000 0.821 1037 K HN 0.085 nan 8.250 nan 0.000 0.513 1038 I N 2.222 122.815 120.570 0.038 0.000 2.472 1038 I HA -0.034 4.136 4.170 0.000 0.000 0.290 1038 I C 0.566 176.689 176.117 0.010 0.000 1.016 1038 I CA -0.540 60.780 61.300 0.034 0.000 1.348 1038 I CB 0.955 38.993 38.000 0.063 0.000 1.417 1038 I HN 0.101 nan 8.210 nan 0.000 0.521 1039 E N 5.874 126.073 120.200 -0.001 0.000 2.467 1039 E HA -0.013 4.337 4.350 0.000 0.000 0.264 1039 E C -0.934 175.657 176.600 -0.015 0.000 1.020 1039 E CA -0.089 56.305 56.400 -0.010 0.000 0.945 1039 E CB 0.514 30.207 29.700 -0.012 0.000 0.942 1039 E HN 0.519 nan 8.360 nan 0.000 0.449 1040 Q N 1.963 121.751 119.800 -0.020 0.000 2.256 1040 Q HA 0.295 4.635 4.340 0.000 0.000 0.257 1040 Q C 0.188 176.176 176.000 -0.019 0.000 0.936 1040 Q CA -0.419 55.370 55.803 -0.025 0.000 0.903 1040 Q CB 2.038 30.753 28.738 -0.038 0.000 1.263 1040 Q HN 0.667 nan 8.270 nan 0.000 0.440 1041 V N -1.660 118.244 119.914 -0.017 0.000 3.548 1041 V HA 0.310 4.430 4.120 0.000 0.000 0.279 1041 V C 0.257 176.351 176.094 0.001 0.000 1.446 1041 V CA -0.013 62.281 62.300 -0.011 0.000 1.023 1041 V CB 1.232 33.044 31.823 -0.018 0.000 0.820 1041 V HN 0.486 nan 8.190 nan 0.000 0.438 1042 S N -0.697 115.007 115.700 0.006 0.000 2.667 1042 S HA 0.806 5.276 4.470 0.000 0.000 0.292 1042 S C -0.026 174.598 174.600 0.040 0.000 1.126 1042 S CA 0.499 58.717 58.200 0.030 0.000 0.881 1042 S CB 2.413 65.636 63.200 0.039 0.000 1.132 1042 S HN 0.472 nan 8.310 nan 0.000 0.492 1043 T N 0.579 115.184 114.554 0.085 0.000 2.442 1043 T HA 0.381 4.731 4.350 0.000 0.000 0.196 1043 T C -0.590 174.246 174.700 0.227 0.000 0.744 1043 T CA -0.355 61.823 62.100 0.131 0.000 1.320 1043 T CB -0.004 68.948 68.868 0.140 0.000 1.899 1043 T HN 0.714 nan 8.240 nan 0.000 0.464 1044 W N 1.403 122.766 121.300 0.106 0.000 2.835 1044 W HA 0.254 4.914 4.660 0.000 0.000 0.278 1044 W C 1.714 178.278 176.519 0.075 0.000 1.075 1044 W CA 0.119 57.535 57.345 0.118 0.000 1.439 1044 W CB 0.346 29.881 29.460 0.124 0.000 0.927 1044 W HN 0.716 nan 8.180 nan 0.000 0.604 1045 Q N -0.373 119.600 119.800 0.290 0.000 2.246 1045 Q HA 0.413 4.753 4.340 0.000 0.000 0.222 1045 Q C 0.758 176.827 176.000 0.116 0.000 0.851 1045 Q CA 0.647 56.543 55.803 0.154 0.000 0.945 1045 Q CB 1.047 29.835 28.738 0.083 0.000 1.122 1045 Q HN -0.036 nan 8.270 nan 0.000 0.508 1049 L N 1.138 122.364 121.223 0.004 0.000 1.990 1049 L HA -0.102 4.238 4.340 0.000 0.000 0.213 1049 L C 2.397 179.264 176.870 -0.004 0.000 1.072 1049 L CA 1.419 56.258 54.840 -0.001 0.000 0.755 1049 L CB -0.405 41.656 42.059 0.003 0.000 0.889 1049 L HN 0.614 nan 8.230 nan 0.000 0.432 1050 E N -0.019 120.180 120.200 -0.001 0.000 2.070 1050 E HA -0.275 4.075 4.350 0.000 0.000 0.197 1050 E C 2.440 179.037 176.600 -0.005 0.000 1.004 1050 E CA 1.350 57.749 56.400 -0.002 0.000 0.805 1050 E CB -0.130 29.570 29.700 0.000 0.000 0.744 1050 E HN 0.221 nan 8.360 nan 0.000 0.451 1051 R N 0.851 121.348 120.500 -0.006 0.000 2.115 1051 R HA 0.009 4.349 4.340 0.000 0.000 0.230 1051 R C 2.316 178.607 176.300 -0.014 0.000 1.111 1051 R CA 0.860 56.955 56.100 -0.008 0.000 0.976 1051 R CB -0.605 29.691 30.300 -0.008 0.000 0.870 1051 R HN 0.198 nan 8.270 nan 0.000 0.445 1052 I N -0.305 120.255 120.570 -0.016 0.000 2.202 1052 I HA -0.242 3.928 4.170 0.000 0.000 0.242 1052 I C 1.955 178.057 176.117 -0.024 0.000 1.091 1052 I CA 1.180 62.465 61.300 -0.025 0.000 1.368 1052 I CB -0.300 37.682 38.000 -0.031 0.000 1.058 1052 I HN -0.043 nan 8.210 nan 0.000 0.410 1053 V N 1.281 121.184 119.914 -0.018 0.000 2.343 1053 V HA -0.300 3.820 4.120 0.000 0.000 0.247 1053 V C 2.774 178.861 176.094 -0.012 0.000 1.051 1053 V CA 1.959 64.251 62.300 -0.015 0.000 1.036 1053 V CB -1.226 30.592 31.823 -0.009 0.000 0.654 1053 V HN 0.488 nan 8.190 nan 0.000 0.451 1054 A N 0.002 122.815 122.820 -0.011 0.000 1.883 1054 A HA -0.195 4.125 4.320 0.000 0.000 0.217 1054 A C 2.099 179.677 177.584 -0.011 0.000 1.186 1054 A CA 1.833 53.865 52.037 -0.009 0.000 0.624 1054 A CB -0.693 18.302 19.000 -0.008 0.000 0.822 1054 A HN 0.402 nan 8.150 nan 0.000 0.444 1055 L N -0.543 120.671 121.223 -0.015 0.000 2.349 1055 L HA -0.086 4.254 4.340 0.000 0.000 0.220 1055 L C 1.244 178.104 176.870 -0.017 0.000 1.130 1055 L CA 1.562 56.392 54.840 -0.018 0.000 0.791 1055 L CB -1.473 40.571 42.059 -0.026 0.000 0.918 1055 L HN 0.612 nan 8.230 nan 0.000 0.444 1056 K N 0.459 120.850 120.400 -0.015 0.000 4.430 1056 K HA -0.186 4.134 4.320 0.000 0.000 0.283 1056 K C -2.229 174.365 176.600 -0.009 0.000 0.845 1056 K CA -0.059 56.222 56.287 -0.010 0.000 0.819 1056 K CB -0.459 32.038 32.500 -0.004 0.000 1.735 1056 K HN 0.193 nan 8.250 nan 0.000 0.429 1057 P HA 0.186 nan 4.420 nan 0.000 0.281 1057 P C -0.197 177.104 177.300 0.001 0.000 1.264 1057 P CA -0.459 62.626 63.100 -0.025 0.000 0.824 1057 P CB 0.740 32.400 31.700 -0.066 0.000 1.092 1058 D N -0.442 119.983 120.400 0.041 0.000 2.327 1058 D HA 0.112 4.752 4.640 0.000 0.000 0.205 1058 D C 0.291 176.620 176.300 0.049 0.000 0.989 1058 D CA 0.934 55.028 54.000 0.157 0.000 0.873 1058 D CB 0.452 41.452 40.800 0.333 0.000 0.955 1058 D HN 0.115 nan 8.370 nan 0.000 0.515 1059 L N 0.188 121.282 121.223 -0.215 0.000 2.465 1059 L HA 0.411 4.751 4.340 0.000 0.000 0.257 1059 L C -1.798 174.839 176.870 -0.387 0.000 0.988 1059 L CA -0.749 53.755 54.840 -0.560 0.000 0.827 1059 L CB 2.674 43.954 42.059 -1.298 0.000 1.397 1059 L HN -0.354 nan 8.230 nan 0.000 0.410 1060 V N 5.121 124.797 119.914 -0.396 0.000 2.488 1060 V HA 0.418 4.538 4.120 0.000 0.000 0.293 1060 V C -0.225 175.653 176.094 -0.360 0.000 1.027 1060 V CA -0.326 61.784 62.300 -0.317 0.000 0.862 1060 V CB 1.671 33.333 31.823 -0.268 0.000 1.008 1060 V HN 0.600 nan 8.190 nan 0.000 0.428 1061 I N 5.055 125.449 120.570 -0.293 0.000 2.243 1061 I HA 0.417 4.587 4.170 0.000 0.000 0.297 1061 I C 1.070 177.073 176.117 -0.190 0.000 1.161 1061 I CA 0.181 61.334 61.300 -0.247 0.000 1.298 1061 I CB 0.511 38.400 38.000 -0.186 0.000 1.475 1061 I HN 0.671 nan 8.210 nan 0.000 0.561 1062 A N 5.916 128.551 122.820 -0.307 0.000 2.280 1062 A HA 0.316 4.636 4.320 0.000 0.000 0.268 1062 A C -0.956 176.741 177.584 0.189 0.000 1.111 1062 A CA -0.153 51.739 52.037 -0.241 0.000 0.814 1062 A CB 0.428 18.892 19.000 -0.894 0.000 1.093 1062 A HN 0.746 nan 8.150 nan 0.000 0.498 1063 W N 1.536 122.928 121.300 0.153 0.000 2.516 1063 W HA 0.449 5.109 4.660 0.000 0.000 0.293 1063 W C 0.107 176.846 176.519 0.366 0.000 1.006 1063 W CA -1.063 56.427 57.345 0.242 0.000 1.483 1063 W CB 0.359 29.874 29.460 0.092 0.000 1.316 1063 W HN 0.802 nan 8.180 nan 0.000 0.411 1064 R N 3.020 123.768 120.500 0.414 0.000 2.679 1064 R HA 0.387 4.727 4.340 0.000 0.000 0.268 1064 R C 1.232 177.324 176.300 -0.347 0.000 1.044 1064 R CA 1.262 57.316 56.100 -0.077 0.000 1.105 1064 R CB 0.427 30.508 30.300 -0.365 0.000 0.989 1064 R HN 0.949 nan 8.270 nan 0.000 0.447 1065 G N 1.811 110.406 108.800 -0.341 0.000 2.372 1065 G HA2 -0.188 3.772 3.960 0.000 0.000 0.297 1065 G HA3 -0.188 3.772 3.960 0.000 0.000 0.297 1065 G C 0.221 174.690 174.900 -0.718 0.000 1.005 1065 G CA 0.482 45.365 45.100 -0.362 0.000 1.173 1065 G HN 0.986 nan 8.290 nan 0.000 0.511 1066 G N -0.299 107.968 108.800 -0.888 0.000 5.114 1066 G HA2 0.549 4.509 3.960 0.000 0.000 0.209 1066 G HA3 0.549 4.509 3.960 0.000 0.000 0.209 1066 G C -0.195 174.326 174.900 -0.633 0.000 1.021 1066 G CA 0.290 44.458 45.100 -1.554 0.000 0.608 1066 G HN 1.191 nan 8.290 nan 0.000 0.360 1067 N N -0.427 118.114 118.700 -0.265 0.000 4.161 1067 N HA 0.109 4.849 4.740 0.000 0.000 0.323 1067 N C 0.679 176.196 175.510 0.010 0.000 2.153 1067 N CA 1.065 54.093 53.050 -0.036 0.000 3.017 1067 N CB -0.016 38.546 38.487 0.125 0.000 0.293 1067 N HN 2.043 nan 8.380 nan 0.000 0.790 1068 A N 0.548 123.389 122.820 0.034 0.000 2.091 1068 A HA -0.273 4.047 4.320 0.000 0.000 0.270 1068 A C 1.102 178.740 177.584 0.090 0.000 1.368 1068 A CA 1.676 53.747 52.037 0.058 0.000 0.745 1068 A CB -1.023 18.022 19.000 0.074 0.000 1.173 1068 A HN 0.750 nan 8.150 nan 0.000 0.322 1069 E N -0.022 120.228 120.200 0.082 0.000 2.102 1069 E HA -0.124 4.226 4.350 0.000 0.000 0.190 1069 E C 1.996 178.703 176.600 0.178 0.000 0.971 1069 E CA 0.839 57.345 56.400 0.176 0.000 0.821 1069 E CB 0.023 29.749 29.700 0.042 0.000 0.777 1069 E HN 0.854 nan 8.360 nan 0.000 0.460 1070 R N 0.417 120.971 120.500 0.090 0.000 2.200 1070 R HA -0.132 4.208 4.340 0.000 0.000 0.234 1070 R C 2.259 178.603 176.300 0.074 0.000 1.127 1070 R CA 1.211 57.354 56.100 0.072 0.000 0.989 1070 R CB -0.225 30.098 30.300 0.039 0.000 0.869 1070 R HN 0.225 nan 8.270 nan 0.000 0.459 1071 Q N 0.269 120.114 119.800 0.076 0.000 2.163 1071 Q HA -0.015 4.325 4.340 0.000 0.000 0.198 1071 Q C 2.134 178.166 176.000 0.054 0.000 0.954 1071 Q CA 1.146 56.983 55.803 0.057 0.000 0.851 1071 Q CB 0.277 29.047 28.738 0.052 0.000 0.928 1071 Q HN 0.215 nan 8.270 nan 0.000 0.459 1072 V N 1.454 121.415 119.914 0.079 0.000 2.515 1072 V HA -0.225 3.896 4.120 0.000 0.000 0.250 1072 V C 1.522 177.649 176.094 0.055 0.000 1.058 1072 V CA 1.649 63.963 62.300 0.024 0.000 1.064 1072 V CB -0.475 31.333 31.823 -0.025 0.000 0.675 1072 V HN 0.275 nan 8.190 nan 0.000 0.461 1073 D N 0.155 120.637 120.400 0.137 0.000 2.149 1073 D HA -0.199 4.441 4.640 0.000 0.000 0.198 1073 D C 2.362 178.702 176.300 0.066 0.000 0.990 1073 D CA 1.299 55.377 54.000 0.129 0.000 0.839 1073 D CB -0.218 40.657 40.800 0.124 0.000 0.948 1073 D HN 0.545 nan 8.370 nan 0.000 0.460 1074 Q N -0.405 119.424 119.800 0.048 0.000 2.234 1074 Q HA -0.137 4.203 4.340 0.000 0.000 0.206 1074 Q C 2.071 178.080 176.000 0.014 0.000 0.980 1074 Q CA 0.627 56.447 55.803 0.028 0.000 0.869 1074 Q CB 0.024 28.777 28.738 0.024 0.000 0.912 1074 Q HN 0.239 nan 8.270 nan 0.000 0.436 1075 L N 0.198 121.422 121.223 0.002 0.000 2.044 1075 L HA -0.110 4.230 4.340 0.000 0.000 0.205 1075 L C 2.386 179.247 176.870 -0.015 0.000 1.075 1075 L CA 1.751 56.580 54.840 -0.020 0.000 0.747 1075 L CB -1.079 40.947 42.059 -0.056 0.000 0.903 1075 L HN 0.125 nan 8.230 nan 0.000 0.435 1076 A N -1.202 121.615 122.820 -0.005 0.000 1.873 1076 A HA -0.320 4.000 4.320 0.000 0.000 0.218 1076 A C 2.589 180.186 177.584 0.021 0.000 1.193 1076 A CA 2.358 54.403 52.037 0.012 0.000 0.629 1076 A CB -1.226 17.806 19.000 0.053 0.000 0.826 1076 A HN 0.401 nan 8.150 nan 0.000 0.447 1077 S N -0.569 115.147 115.700 0.027 0.000 2.368 1077 S HA -0.192 4.278 4.470 0.000 0.000 0.226 1077 S C 1.665 176.275 174.600 0.017 0.000 1.044 1077 S CA 1.841 60.056 58.200 0.024 0.000 1.062 1077 S CB -0.503 62.712 63.200 0.024 0.000 0.931 1077 S HN 0.442 nan 8.310 nan 0.000 0.440 1078 L N 0.954 122.184 121.223 0.011 0.000 2.633 1078 L HA 0.149 4.489 4.340 0.000 0.000 0.235 1078 L C 1.638 178.512 176.870 0.008 0.000 1.163 1078 L CA 0.640 55.484 54.840 0.008 0.000 0.859 1078 L CB -0.454 41.606 42.059 0.003 0.000 0.973 1078 L HN 0.624 nan 8.230 nan 0.000 0.451 1079 G N -0.208 108.598 108.800 0.011 0.000 2.141 1079 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 1079 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 1079 G C 0.303 175.209 174.900 0.010 0.000 0.982 1079 G CA -0.240 44.869 45.100 0.014 0.000 0.662 1079 G HN 0.272 nan 8.290 nan 0.000 0.527 1080 I N 0.692 121.259 120.570 -0.006 0.000 2.496 1080 I HA 0.258 4.428 4.170 0.000 0.000 0.285 1080 I C 0.693 176.785 176.117 -0.042 0.000 1.080 1080 I CA -0.472 60.814 61.300 -0.024 0.000 1.404 1080 I CB 0.829 38.802 38.000 -0.045 0.000 1.403 1080 I HN -0.112 nan 8.210 nan 0.000 0.539 1081 K N 4.727 125.104 120.400 -0.039 0.000 2.368 1081 K HA 0.410 4.730 4.320 0.000 0.000 0.282 1081 K C -0.536 175.948 176.600 -0.193 0.000 1.035 1081 K CA 0.024 56.274 56.287 -0.063 0.000 0.973 1081 K CB 0.872 33.384 32.500 0.020 0.000 0.957 1081 K HN 0.312 nan 8.250 nan 0.000 0.474 1085 V N 2.849 122.967 119.914 0.339 0.000 2.559 1085 V HA 0.291 4.411 4.120 0.000 0.000 0.289 1085 V C -1.036 175.214 176.094 0.258 0.000 1.036 1085 V CA -0.745 61.681 62.300 0.211 0.000 0.887 1085 V CB 1.652 33.541 31.823 0.110 0.000 1.022 1085 V HN 0.574 nan 8.190 nan 0.000 0.442 1086 D N 4.046 124.573 120.400 0.211 0.000 2.963 1086 D HA 0.337 4.977 4.640 0.000 0.000 0.361 1086 D C 0.639 177.026 176.300 0.145 0.000 1.317 1086 D CA -0.055 54.076 54.000 0.218 0.000 0.832 1086 D CB 1.791 42.694 40.800 0.171 0.000 1.135 1086 D HN 0.640 nan 8.370 nan 0.000 0.476 1087 A N 0.810 123.698 122.820 0.113 0.000 2.565 1087 A HA 0.238 4.558 4.320 0.000 0.000 0.237 1087 A C 1.306 178.932 177.584 0.069 0.000 1.053 1087 A CA 0.510 52.586 52.037 0.064 0.000 0.755 1087 A CB 0.127 19.143 19.000 0.027 0.000 0.980 1087 A HN 0.294 nan 8.150 nan 0.000 0.506 1088 T N -1.436 113.145 114.554 0.044 0.000 3.275 1088 T HA 0.485 4.835 4.350 0.000 0.000 0.298 1088 T C 0.087 174.793 174.700 0.010 0.000 0.988 1088 T CA 0.431 62.557 62.100 0.042 0.000 0.936 1088 T CB -0.852 68.044 68.868 0.046 0.000 1.159 1088 T HN 1.757 nan 8.240 nan 0.000 0.519 1089 S N -0.446 115.242 115.700 -0.019 0.000 2.588 1089 S HA 0.600 5.070 4.470 0.000 0.000 0.269 1089 S C 0.399 174.918 174.600 -0.135 0.000 1.157 1089 S CA -0.997 57.164 58.200 -0.066 0.000 0.824 1089 S CB 0.661 63.828 63.200 -0.057 0.000 1.126 1089 S HN 0.064 nan 8.310 nan 0.000 0.464 1090 I N 1.007 121.409 120.570 -0.279 0.000 2.617 1090 I HA -0.051 4.119 4.170 0.000 0.000 0.256 1090 I C 2.116 178.054 176.117 -0.298 0.000 1.167 1090 I CA 0.957 62.047 61.300 -0.352 0.000 1.469 1090 I CB -0.389 37.219 38.000 -0.653 0.000 1.098 1090 I HN 0.715 nan 8.210 nan 0.000 0.436 1091 E N 0.863 120.891 120.200 -0.288 0.000 2.110 1091 E HA -0.238 4.112 4.350 0.000 0.000 0.193 1091 E C 2.143 178.695 176.600 -0.081 0.000 0.988 1091 E CA 1.094 57.401 56.400 -0.155 0.000 0.804 1091 E CB -0.117 29.526 29.700 -0.095 0.000 0.745 1091 E HN 0.460 nan 8.360 nan 0.000 0.458 1092 Q N -0.062 119.698 119.800 -0.067 0.000 2.119 1092 Q HA -0.066 4.274 4.340 0.000 0.000 0.201 1092 Q C 2.150 178.135 176.000 -0.025 0.000 0.972 1092 Q CA 0.970 56.758 55.803 -0.026 0.000 0.847 1092 Q CB -0.032 28.701 28.738 -0.008 0.000 0.903 1092 Q HN 0.334 nan 8.270 nan 0.000 0.433 1093 I N 0.307 120.847 120.570 -0.049 0.000 2.315 1093 I HA -0.248 3.922 4.170 0.000 0.000 0.248 1093 I C 2.290 178.385 176.117 -0.037 0.000 1.117 1093 I CA 0.837 62.112 61.300 -0.042 0.000 1.404 1093 I CB -0.312 37.651 38.000 -0.062 0.000 1.071 1093 I HN 0.163 nan 8.210 nan 0.000 0.419 1094 A N 0.789 123.578 122.820 -0.052 0.000 1.969 1094 A HA -0.246 4.074 4.320 0.000 0.000 0.218 1094 A C 2.026 179.604 177.584 -0.010 0.000 1.169 1094 A CA 2.220 54.237 52.037 -0.034 0.000 0.635 1094 A CB -0.777 18.195 19.000 -0.046 0.000 0.810 1094 A HN 0.497 nan 8.150 nan 0.000 0.445 1095 N N 0.118 118.813 118.700 -0.007 0.000 2.135 1095 N HA -0.009 4.731 4.740 0.000 0.000 0.186 1095 N C 1.761 177.285 175.510 0.023 0.000 1.027 1095 N CA 1.718 54.775 53.050 0.011 0.000 0.849 1095 N CB -0.364 38.130 38.487 0.013 0.000 1.002 1095 N HN 0.288 nan 8.380 nan 0.000 0.425 1096 A N 0.718 123.550 122.820 0.019 0.000 1.940 1096 A HA -0.101 4.219 4.320 0.000 0.000 0.219 1096 A C 2.299 179.897 177.584 0.024 0.000 1.176 1096 A CA 1.106 53.157 52.037 0.024 0.000 0.631 1096 A CB -0.948 18.061 19.000 0.015 0.000 0.814 1096 A HN 0.405 nan 8.150 nan 0.000 0.446 1097 L N -1.412 119.820 121.223 0.016 0.000 2.042 1097 L HA -0.189 4.151 4.340 0.000 0.000 0.210 1097 L C 2.866 179.757 176.870 0.035 0.000 1.076 1097 L CA 1.717 56.569 54.840 0.020 0.000 0.749 1097 L CB -0.345 41.721 42.059 0.011 0.000 0.893 1097 L HN 0.389 nan 8.230 nan 0.000 0.432 1098 R N -0.854 119.666 120.500 0.034 0.000 2.148 1098 R HA -0.105 4.235 4.340 0.000 0.000 0.223 1098 R C 2.240 178.577 176.300 0.062 0.000 1.088 1098 R CA 0.673 56.797 56.100 0.041 0.000 0.985 1098 R CB 0.148 30.466 30.300 0.031 0.000 0.880 1098 R HN 0.393 nan 8.270 nan 0.000 0.451 1099 Q N 0.104 119.949 119.800 0.074 0.000 2.245 1099 Q HA -0.054 4.286 4.340 0.000 0.000 0.201 1099 Q C 1.859 177.976 176.000 0.194 0.000 0.955 1099 Q CA 0.862 56.735 55.803 0.116 0.000 0.870 1099 Q CB 0.216 29.016 28.738 0.102 0.000 0.945 1099 Q HN 0.377 nan 8.270 nan 0.000 0.461 1100 L N 0.097 121.410 121.223 0.149 0.000 2.554 1100 L HA 0.049 4.389 4.340 0.000 0.000 0.226 1100 L C 2.211 179.198 176.870 0.196 0.000 1.137 1100 L CA 0.213 55.171 54.840 0.197 0.000 0.863 1100 L CB -0.409 41.695 42.059 0.074 0.000 0.985 1100 L HN 0.051 nan 8.230 nan 0.000 0.451 1101 A N 1.716 124.610 122.820 0.123 0.000 1.865 1101 A HA -0.136 4.184 4.320 0.000 0.000 0.217 1101 A C 0.017 177.631 177.584 0.049 0.000 1.191 1101 A CA 1.782 53.862 52.037 0.071 0.000 0.623 1101 A CB -1.754 17.271 19.000 0.042 0.000 0.826 1101 A HN 0.293 nan 8.150 nan 0.000 0.444 1102 P HA -0.123 nan 4.420 nan 0.000 0.226 1102 P C 0.596 177.782 177.300 -0.190 0.000 1.153 1102 P CA 0.866 63.893 63.100 -0.121 0.000 0.777 1102 P CB -0.260 31.316 31.700 -0.206 0.000 0.794 1103 W N 0.317 121.601 121.300 -0.027 0.000 3.139 1103 W HA 0.193 4.853 4.660 -0.000 0.000 0.260 1103 W C 1.264 177.756 176.519 -0.045 0.000 1.312 1103 W CA 0.014 57.337 57.345 -0.037 0.000 1.606 1103 W CB 0.184 29.619 29.460 -0.042 0.000 1.118 1103 W HN -0.110 nan 8.180 nan 0.000 0.675 1104 S N 0.902 116.685 115.700 0.138 0.000 2.593 1104 S HA 0.305 4.775 4.470 0.000 0.000 0.297 1104 S C -1.194 173.420 174.600 0.024 0.000 1.112 1104 S CA -1.673 56.567 58.200 0.066 0.000 1.043 1104 S CB 1.546 64.776 63.200 0.050 0.000 1.054 1104 S HN -0.146 nan 8.310 nan 0.000 0.516 1105 P HA 0.121 nan 4.420 nan 0.000 0.245 1105 P C -0.535 176.765 177.300 0.001 0.000 1.203 1105 P CA 0.405 63.505 63.100 -0.000 0.000 0.792 1105 P CB 0.160 31.858 31.700 -0.003 0.000 0.997 1106 Q N 0.287 120.091 119.800 0.007 0.000 2.907 1106 Q HA 0.251 4.591 4.340 0.000 0.000 0.262 1106 Q C -2.201 173.807 176.000 0.013 0.000 0.997 1106 Q CA -1.751 54.058 55.803 0.010 0.000 0.797 1106 Q CB 1.474 30.221 28.738 0.015 0.000 1.228 1106 Q HN 0.122 nan 8.270 nan 0.000 0.466 1107 P HA -0.141 nan 4.420 nan 0.000 0.221 1107 P C 0.342 177.649 177.300 0.012 0.000 1.150 1107 P CA 1.009 64.116 63.100 0.011 0.000 0.800 1107 P CB 0.394 32.094 31.700 0.001 0.000 0.787 1108 D N -0.436 119.970 120.400 0.010 0.000 2.219 1108 D HA -0.135 4.505 4.640 0.000 0.000 0.205 1108 D C 1.834 178.143 176.300 0.015 0.000 0.970 1108 D CA 1.093 55.100 54.000 0.011 0.000 0.851 1108 D CB -0.293 40.512 40.800 0.009 0.000 0.943 1108 D HN 0.171 nan 8.370 nan 0.000 0.488 1109 K N 0.948 121.359 120.400 0.018 0.000 2.103 1109 K HA 0.012 4.332 4.320 0.000 0.000 0.204 1109 K C 1.867 178.482 176.600 0.025 0.000 1.052 1109 K CA 1.134 57.435 56.287 0.023 0.000 0.945 1109 K CB -0.090 32.427 32.500 0.028 0.000 0.722 1109 K HN 0.011 nan 8.250 nan 0.000 0.443 1110 A N 0.812 123.647 122.820 0.025 0.000 1.872 1110 A HA -0.118 4.202 4.320 0.000 0.000 0.214 1110 A C 2.141 179.739 177.584 0.023 0.000 1.187 1110 A CA 1.435 53.489 52.037 0.027 0.000 0.614 1110 A CB -0.609 18.411 19.000 0.034 0.000 0.826 1110 A HN 0.336 nan 8.150 nan 0.000 0.442 1111 E N 0.132 120.345 120.200 0.020 0.000 2.017 1111 E HA -0.150 4.200 4.350 0.000 0.000 0.193 1111 E C 0.968 177.578 176.600 0.016 0.000 0.997 1111 E CA 0.735 57.146 56.400 0.018 0.000 0.804 1111 E CB -0.240 29.469 29.700 0.015 0.000 0.757 1111 E HN 0.551 nan 8.360 nan 0.000 0.448 1112 Q N -0.488 119.322 119.800 0.016 0.000 2.452 1112 Q HA 0.280 4.620 4.340 0.000 0.000 0.230 1112 Q C -0.436 175.574 176.000 0.016 0.000 1.180 1112 Q CA 0.467 56.279 55.803 0.015 0.000 0.914 1112 Q CB 0.457 29.204 28.738 0.014 0.000 1.408 1112 Q HN 0.285 nan 8.270 nan 0.000 0.520 1113 A N 2.521 125.350 122.820 0.015 0.000 3.466 1113 A HA -0.001 4.319 4.320 0.000 0.000 0.210 1113 A C 1.147 178.736 177.584 0.009 0.000 1.470 1113 A CA 0.498 52.543 52.037 0.013 0.000 1.225 1113 A CB -1.360 17.652 19.000 0.019 0.000 0.828 1113 A HN 0.574 nan 8.150 nan 0.000 0.401 1114 A N -0.378 122.449 122.820 0.011 0.000 1.930 1114 A HA 0.121 4.441 4.320 0.000 0.000 0.215 1114 A C 1.948 179.538 177.584 0.011 0.000 1.176 1114 A CA 2.240 54.282 52.037 0.008 0.000 0.632 1114 A CB -0.353 18.654 19.000 0.012 0.000 0.819 1114 A HN 0.596 nan 8.150 nan 0.000 0.445 1115 Q N 0.244 120.054 119.800 0.016 0.000 2.046 1115 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 1115 Q C 2.232 178.247 176.000 0.025 0.000 0.975 1115 Q CA 2.190 58.005 55.803 0.021 0.000 0.836 1115 Q CB -0.407 28.343 28.738 0.020 0.000 0.896 1115 Q HN 0.521 nan 8.270 nan 0.000 0.428 1116 S N 0.273 115.985 115.700 0.020 0.000 2.383 1116 S HA -0.139 4.331 4.470 0.000 0.000 0.229 1116 S C 1.618 176.233 174.600 0.025 0.000 1.030 1116 S CA 1.150 59.363 58.200 0.021 0.000 1.002 1116 S CB -0.448 62.760 63.200 0.013 0.000 0.829 1116 S HN 0.435 nan 8.310 nan 0.000 0.467 1117 L N 1.433 122.665 121.223 0.014 0.000 2.131 1117 L HA 0.055 4.395 4.340 0.000 0.000 0.210 1117 L C 1.764 178.658 176.870 0.040 0.000 1.092 1117 L CA 1.480 56.325 54.840 0.008 0.000 0.759 1117 L CB -0.504 41.542 42.059 -0.022 0.000 0.903 1117 L HN 0.278 nan 8.230 nan 0.000 0.435 1118 L N -1.171 120.080 121.223 0.046 0.000 2.049 1118 L HA -0.099 4.241 4.340 0.000 0.000 0.203 1118 L C 2.215 179.169 176.870 0.140 0.000 1.074 1118 L CA 0.993 55.889 54.840 0.094 0.000 0.749 1118 L CB -0.728 41.368 42.059 0.061 0.000 0.907 1118 L HN 0.152 nan 8.230 nan 0.000 0.439 1119 D N -0.012 120.438 120.400 0.084 0.000 2.158 1119 D HA -0.220 4.420 4.640 0.000 0.000 0.197 1119 D C 2.277 178.619 176.300 0.070 0.000 0.995 1119 D CA 1.229 55.269 54.000 0.067 0.000 0.846 1119 D CB -0.121 40.704 40.800 0.043 0.000 0.941 1119 D HN 0.380 nan 8.370 nan 0.000 0.456 1120 Q N -1.152 118.694 119.800 0.076 0.000 2.172 1120 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 1120 Q C 1.870 177.928 176.000 0.097 0.000 0.964 1120 Q CA 0.714 56.556 55.803 0.066 0.000 0.855 1120 Q CB -0.065 28.703 28.738 0.049 0.000 0.918 1120 Q HN 0.409 nan 8.270 nan 0.000 0.444 1121 Y N 0.897 121.197 120.300 0.001 0.000 2.153 1121 Y HA -0.108 4.442 4.550 0.000 0.000 0.289 1121 Y C 2.257 178.168 175.900 0.018 0.000 1.127 1121 Y CA 1.307 59.410 58.100 0.004 0.000 1.131 1121 Y CB -0.408 38.054 38.460 0.003 0.000 0.995 1121 Y HN 0.041 nan 8.280 nan 0.000 0.505 1122 A N 0.205 123.046 122.820 0.035 0.000 2.024 1122 A HA -0.216 4.104 4.320 0.000 0.000 0.220 1122 A C 2.191 179.738 177.584 -0.061 0.000 1.164 1122 A CA 1.715 53.726 52.037 -0.042 0.000 0.643 1122 A CB -0.692 18.338 19.000 0.049 0.000 0.806 1122 A HN 0.585 nan 8.150 nan 0.000 0.451 1123 Q N 0.065 119.849 119.800 -0.027 0.000 2.049 1123 Q HA -0.051 4.289 4.340 0.000 0.000 0.198 1123 Q C 1.956 177.954 176.000 -0.002 0.000 0.971 1123 Q CA 1.434 57.233 55.803 -0.006 0.000 0.833 1123 Q CB -0.298 28.448 28.738 0.014 0.000 0.896 1123 Q HN 0.703 nan 8.270 nan 0.000 0.434 1124 L N 0.711 121.912 121.223 -0.036 0.000 2.275 1124 L HA -0.026 4.314 4.340 0.000 0.000 0.215 1124 L C 1.652 178.527 176.870 0.009 0.000 1.119 1124 L CA 0.521 55.364 54.840 0.004 0.000 0.790 1124 L CB -0.282 41.711 42.059 -0.111 0.000 0.919 1124 L HN 0.052 nan 8.230 nan 0.000 0.443 1125 K N -0.214 120.095 120.400 -0.151 0.000 2.107 1125 K HA 0.353 4.673 4.320 0.000 0.000 0.251 1125 K C 1.080 177.666 176.600 -0.025 0.000 1.012 1125 K CA 0.637 56.839 56.287 -0.142 0.000 0.920 1125 K CB 1.085 33.418 32.500 -0.279 0.000 1.033 1125 K HN 0.014 nan 8.250 nan 0.000 0.478 1126 A N 0.986 123.803 122.820 -0.005 0.000 3.275 1126 A HA -0.336 3.984 4.320 0.000 0.000 0.241 1126 A C 1.645 179.223 177.584 -0.010 0.000 0.607 1126 A CA 1.895 53.930 52.037 -0.005 0.000 1.181 1126 A CB -1.951 17.042 19.000 -0.012 0.000 1.304 1126 A HN 0.903 nan 8.150 nan 0.000 0.682 1127 Q N -2.235 117.575 119.800 0.017 0.000 2.297 1127 Q HA -0.009 4.331 4.340 0.000 0.000 0.204 1127 Q C 0.226 176.048 176.000 -0.297 0.000 0.962 1127 Q CA 1.612 57.365 55.803 -0.084 0.000 0.879 1127 Q CB 0.024 28.771 28.738 0.016 0.000 0.947 1127 Q HN 0.896 nan 8.270 nan 0.000 0.462 1128 Y N -1.785 118.486 120.300 -0.049 0.000 2.634 1128 Y HA 0.451 5.001 4.550 0.000 0.000 0.292 1128 Y C 0.531 176.411 175.900 -0.034 0.000 0.996 1128 Y CA -0.124 57.953 58.100 -0.038 0.000 1.165 1128 Y CB 0.659 39.094 38.460 -0.042 0.000 1.194 1128 Y HN 0.129 nan 8.280 nan 0.000 0.585 1129 A N -0.957 121.889 122.820 0.044 0.000 2.167 1129 A HA 0.026 4.346 4.320 0.000 0.000 0.208 1129 A C 1.556 179.146 177.584 0.010 0.000 1.198 1129 A CA 0.908 52.961 52.037 0.027 0.000 0.863 1129 A CB 0.149 19.157 19.000 0.012 0.000 0.904 1129 A HN 0.351 nan 8.150 nan 0.000 0.484 1130 D N 0.217 120.609 120.400 -0.012 0.000 2.333 1130 D HA 0.020 4.660 4.640 0.000 0.000 0.208 1130 D C 0.406 176.702 176.300 -0.007 0.000 0.984 1130 D CA 0.417 54.408 54.000 -0.015 0.000 0.873 1130 D CB -0.088 40.693 40.800 -0.032 0.000 0.935 1130 D HN 0.246 nan 8.370 nan 0.000 0.521 1131 K N 1.092 121.491 120.400 -0.001 0.000 2.447 1131 K HA 0.047 4.367 4.320 0.000 0.000 0.281 1131 K C -1.861 174.754 176.600 0.025 0.000 1.031 1131 K CA -0.884 55.412 56.287 0.015 0.000 1.019 1131 K CB 0.744 33.270 32.500 0.044 0.000 0.918 1131 K HN 0.068 nan 8.250 nan 0.000 0.476 1132 P HA -0.131 nan 4.420 nan 0.000 0.242 1132 P C -1.050 176.266 177.300 0.028 0.000 1.198 1132 P CA 0.501 63.613 63.100 0.020 0.000 0.756 1132 P CB 0.049 31.758 31.700 0.015 0.000 0.911 1133 K N 0.055 120.478 120.400 0.038 0.000 6.703 1133 K HA -0.128 4.192 4.320 0.000 0.000 0.800 1133 K C -1.028 175.597 176.600 0.042 0.000 2.378 1133 K CA 0.438 56.751 56.287 0.044 0.000 1.724 1133 K CB -0.579 31.945 32.500 0.040 0.000 2.267 1133 K HN 0.040 nan 8.250 nan 0.000 0.261 1134 K N 4.936 125.365 120.400 0.048 0.000 2.213 1134 K HA 0.310 4.630 4.320 0.000 0.000 0.270 1134 K C -0.128 176.500 176.600 0.048 0.000 1.002 1134 K CA -0.957 55.357 56.287 0.044 0.000 0.868 1134 K CB 1.264 33.791 32.500 0.045 0.000 1.093 1134 K HN 0.419 nan 8.250 nan 0.000 0.454 1135 R N 1.316 121.845 120.500 0.049 0.000 2.585 1135 R HA 0.137 4.477 4.340 0.000 0.000 0.275 1135 R C 0.008 176.351 176.300 0.072 0.000 1.018 1135 R CA -0.044 56.093 56.100 0.063 0.000 1.072 1135 R CB 0.142 30.478 30.300 0.061 0.000 0.953 1135 R HN 0.286 nan 8.270 nan 0.000 0.419 1136 V N 2.422 122.392 119.914 0.094 0.000 3.181 1136 V HA 0.510 4.630 4.120 0.000 0.000 0.308 1136 V C -1.208 175.000 176.094 0.189 0.000 1.214 1136 V CA -0.992 61.372 62.300 0.107 0.000 1.053 1136 V CB 2.099 33.954 31.823 0.054 0.000 1.069 1136 V HN 0.634 nan 8.190 nan 0.000 0.441 1137 F N 2.206 122.152 119.950 -0.006 0.000 2.562 1137 F HA 0.725 5.252 4.527 -0.000 0.000 0.319 1137 F C -0.928 174.844 175.800 -0.047 0.000 1.154 1137 F CA -0.694 57.285 58.000 -0.035 0.000 0.931 1137 F CB 1.124 40.093 39.000 -0.052 0.000 1.198 1137 F HN 0.387 nan 8.300 nan 0.000 0.444 1138 L N 6.054 126.819 121.223 -0.764 0.000 2.395 1138 L HA 0.473 4.813 4.340 0.000 0.000 0.269 1138 L C 0.228 176.420 176.870 -1.130 0.000 1.133 1138 L CA 0.017 54.469 54.840 -0.647 0.000 0.812 1138 L CB 1.401 43.291 42.059 -0.282 0.000 1.125 1138 L HN 0.847 nan 8.230 nan 0.000 0.452 1139 Q N 1.511 120.971 119.800 -0.567 0.000 2.604 1139 Q HA 0.241 4.581 4.340 0.000 0.000 0.352 1139 Q C -0.538 175.402 176.000 -0.100 0.000 0.841 1139 Q CA -0.543 55.004 55.803 -0.426 0.000 0.752 1139 Q CB 0.699 29.280 28.738 -0.263 0.000 3.018 1139 Q HN 0.327 nan 8.270 nan 0.000 0.247 1140 F N -1.005 118.885 119.950 -0.100 0.000 2.180 1140 F HA -0.228 4.299 4.527 0.000 0.000 0.317 1140 F C 0.879 176.740 175.800 0.101 0.000 0.129 1140 F CA 3.792 61.794 58.000 0.004 0.000 0.910 1140 F CB -1.346 37.664 39.000 0.016 0.000 4.124 1140 F HN 0.911 nan 8.300 nan 0.000 0.145 1141 G N 0.241 108.319 108.800 -1.203 0.000 3.031 1141 G HA2 -0.260 3.700 3.960 0.000 0.000 0.289 1141 G HA3 -0.260 3.700 3.960 0.000 0.000 0.289 1141 G C -0.237 174.347 174.900 -0.526 0.000 1.393 1141 G CA 0.515 45.244 45.100 -0.618 0.000 1.010 1141 G HN 1.741 nan 8.290 nan 0.000 0.579 1142 I N 0.770 121.250 120.570 -0.149 0.000 3.074 1142 I HA 0.646 4.816 4.170 0.000 0.000 0.310 1142 I C -1.264 174.857 176.117 0.006 0.000 1.153 1142 I CA -1.174 60.067 61.300 -0.097 0.000 0.993 1142 I CB 2.185 40.138 38.000 -0.077 0.000 1.237 1142 I HN 0.641 nan 8.210 nan 0.000 0.443 1143 N N 5.095 123.801 118.700 0.010 0.000 2.284 1143 N HA 0.590 5.330 4.740 0.000 0.000 0.300 1143 N C -2.634 172.901 175.510 0.041 0.000 1.047 1143 N CA -1.131 51.948 53.050 0.047 0.000 0.821 1143 N CB 1.975 40.490 38.487 0.047 0.000 1.337 1143 N HN 0.410 nan 8.380 nan 0.000 0.482 1144 P HA 0.370 nan 4.420 nan 0.000 0.195 1144 P C -2.827 174.547 177.300 0.123 0.000 1.810 1144 P CA -1.124 62.032 63.100 0.093 0.000 1.359 1144 P CB 2.580 34.328 31.700 0.080 0.000 1.492 1145 P HA 0.184 nan 4.420 nan 0.000 0.192 1145 P C 0.307 177.814 177.300 0.344 0.000 1.127 1145 P CA 0.228 63.452 63.100 0.208 0.000 0.797 1145 P CB -0.076 31.706 31.700 0.136 0.000 0.717 1146 F N -0.862 119.150 119.950 0.103 0.000 2.362 1146 F HA 0.694 5.221 4.527 0.000 0.000 0.311 1146 F C 0.906 176.792 175.800 0.143 0.000 1.161 1146 F CA -0.579 57.519 58.000 0.163 0.000 1.085 1146 F CB -0.737 38.407 39.000 0.239 0.000 1.311 1146 F HN 0.078 nan 8.300 nan 0.000 0.524 1147 T N -1.483 113.041 114.554 -0.049 0.000 3.384 1147 T HA 0.441 4.791 4.350 0.000 0.000 0.151 1147 T C 0.159 174.731 174.700 -0.214 0.000 0.896 1147 T CA 0.977 62.896 62.100 -0.301 0.000 0.896 1147 T CB -0.316 68.384 68.868 -0.281 0.000 1.319 1147 T HN 0.989 nan 8.240 nan 0.000 0.293 1148 S N -1.970 113.624 115.700 -0.177 0.000 3.930 1148 S HA 0.568 5.038 4.470 0.000 0.000 0.291 1148 S C -0.489 173.882 174.600 -0.383 0.000 1.078 1148 S CA 0.635 58.553 58.200 -0.471 0.000 1.259 1148 S CB 0.737 63.732 63.200 -0.342 0.000 1.724 1148 S HN 1.690 nan 8.310 nan 0.000 0.513 1149 G N 0.984 109.599 108.800 -0.309 0.000 3.977 1149 G HA2 0.210 4.170 3.960 0.000 0.000 0.224 1149 G HA3 0.210 4.170 3.960 0.000 0.000 0.224 1149 G C 0.158 174.966 174.900 -0.153 0.000 0.978 1149 G CA 0.967 45.962 45.100 -0.175 0.000 1.222 1149 G HN 0.892 nan 8.290 nan 0.000 0.696 1150 K N -1.021 119.303 120.400 -0.128 0.000 5.503 1150 K HA -0.225 4.095 4.320 0.000 0.000 0.447 1150 K C 0.040 176.586 176.600 -0.090 0.000 0.396 1150 K CA 2.018 58.260 56.287 -0.076 0.000 1.904 1150 K CB -1.220 31.258 32.500 -0.038 0.000 0.786 1150 K HN 0.304 nan 8.250 nan 0.000 0.639 1151 E N 2.157 122.281 120.200 -0.126 0.000 1.842 1151 E HA 0.149 4.499 4.350 0.000 0.000 0.278 1151 E C -0.564 175.971 176.600 -0.107 0.000 1.171 1151 E CA 0.701 57.045 56.400 -0.093 0.000 1.127 1151 E CB 0.417 30.069 29.700 -0.080 0.000 1.100 1151 E HN 0.428 nan 8.360 nan 0.000 0.456 1152 S N -0.960 114.706 115.700 -0.057 0.000 2.614 1152 S HA 0.186 4.656 4.470 0.000 0.000 0.280 1152 S C 0.806 175.426 174.600 0.034 0.000 1.111 1152 S CA -0.876 57.342 58.200 0.029 0.000 0.847 1152 S CB 0.020 63.185 63.200 -0.058 0.000 1.079 1152 S HN 0.244 nan 8.310 nan 0.000 0.452 1153 I N -0.780 119.824 120.570 0.056 0.000 2.361 1153 I HA -0.177 3.993 4.170 0.000 0.000 0.251 1153 I C 2.334 178.449 176.117 -0.003 0.000 1.133 1153 I CA 1.203 62.508 61.300 0.009 0.000 1.413 1153 I CB -0.844 37.138 38.000 -0.030 0.000 1.073 1153 I HN 0.608 nan 8.210 nan 0.000 0.424 1154 Q N 1.555 121.322 119.800 -0.054 0.000 2.045 1154 Q HA -0.234 4.106 4.340 0.000 0.000 0.206 1154 Q C 2.256 178.359 176.000 0.172 0.000 0.991 1154 Q CA 2.233 58.012 55.803 -0.039 0.000 0.851 1154 Q CB -0.627 28.100 28.738 -0.017 0.000 0.911 1154 Q HN 0.564 nan 8.270 nan 0.000 0.418 1155 N N -0.442 118.301 118.700 0.072 0.000 2.106 1155 N HA -0.171 4.569 4.740 0.000 0.000 0.188 1155 N C 1.677 177.237 175.510 0.083 0.000 1.029 1155 N CA 1.053 54.142 53.050 0.064 0.000 0.848 1155 N CB -0.059 38.430 38.487 0.003 0.000 1.007 1155 N HN 0.245 nan 8.380 nan 0.000 0.423 1156 Q N 0.637 120.481 119.800 0.074 0.000 2.112 1156 Q HA -0.103 4.237 4.340 0.000 0.000 0.206 1156 Q C 1.995 178.083 176.000 0.146 0.000 0.987 1156 Q CA 1.189 57.047 55.803 0.093 0.000 0.858 1156 Q CB -0.121 28.655 28.738 0.063 0.000 0.905 1156 Q HN 0.227 nan 8.270 nan 0.000 0.420 1157 V N 1.089 121.104 119.914 0.168 0.000 2.358 1157 V HA -0.250 3.870 4.120 0.000 0.000 0.246 1157 V C 2.423 178.598 176.094 0.136 0.000 1.047 1157 V CA 1.411 63.836 62.300 0.209 0.000 1.035 1157 V CB -0.577 31.419 31.823 0.288 0.000 0.658 1157 V HN 0.322 nan 8.190 nan 0.000 0.452 1158 L N 0.392 121.698 121.223 0.138 0.000 2.017 1158 L HA -0.164 4.176 4.340 0.000 0.000 0.208 1158 L C 2.317 179.208 176.870 0.035 0.000 1.073 1158 L CA 2.014 56.893 54.840 0.065 0.000 0.745 1158 L CB -0.768 41.341 42.059 0.084 0.000 0.894 1158 L HN 0.344 nan 8.230 nan 0.000 0.432 1159 E N -0.869 119.366 120.200 0.057 0.000 2.333 1159 E HA -0.145 4.205 4.350 0.000 0.000 0.198 1159 E C 2.004 178.625 176.600 0.035 0.000 1.007 1159 E CA 1.131 57.561 56.400 0.049 0.000 0.845 1159 E CB -0.005 29.731 29.700 0.059 0.000 0.766 1159 E HN 0.491 nan 8.360 nan 0.000 0.507 1160 V N -0.110 119.818 119.914 0.022 0.000 2.951 1160 V HA -0.133 3.987 4.120 0.000 0.000 0.255 1160 V C 1.775 177.793 176.094 -0.127 0.000 1.088 1160 V CA 0.803 63.079 62.300 -0.040 0.000 1.109 1160 V CB 0.117 31.900 31.823 -0.067 0.000 0.724 1160 V HN 0.357 nan 8.190 nan 0.000 0.471 1161 C N 1.437 120.639 119.300 -0.163 0.000 2.524 1161 C HA 0.481 4.941 4.460 0.000 0.000 0.301 1161 C C 2.004 176.962 174.990 -0.055 0.000 1.296 1161 C CA 0.207 59.028 59.018 -0.328 0.000 1.683 1161 C CB -1.462 26.108 27.740 -0.283 0.000 1.764 1161 C HN 0.815 nan 8.230 nan 0.000 0.597 1162 G N 0.735 109.558 108.800 0.038 0.000 2.168 1162 G HA2 -0.148 3.812 3.960 0.000 0.000 0.263 1162 G HA3 -0.148 3.812 3.960 0.000 0.000 0.263 1162 G C 0.416 175.350 174.900 0.057 0.000 0.977 1162 G CA 0.213 45.366 45.100 0.088 0.000 0.659 1162 G HN 0.798 nan 8.290 nan 0.000 0.533 1163 G N -0.768 108.050 108.800 0.030 0.000 2.537 1163 G HA2 0.570 4.530 3.960 0.000 0.000 0.273 1163 G HA3 0.570 4.530 3.960 0.000 0.000 0.273 1163 G C -0.394 174.532 174.900 0.044 0.000 1.189 1163 G CA 0.320 45.439 45.100 0.032 0.000 0.881 1163 G HN 0.492 nan 8.290 nan 0.000 0.535 1164 E N -0.613 119.620 120.200 0.054 0.000 2.272 1164 E HA 0.323 4.673 4.350 0.000 0.000 0.269 1164 E C -0.865 175.787 176.600 0.086 0.000 0.877 1164 E CA -0.813 55.626 56.400 0.064 0.000 0.755 1164 E CB 1.411 31.149 29.700 0.063 0.000 1.192 1164 E HN 0.393 nan 8.360 nan 0.000 0.422 1165 N N 3.829 122.585 118.700 0.092 0.000 2.426 1165 N HA 0.142 4.882 4.740 0.000 0.000 0.257 1165 N C 0.714 176.338 175.510 0.190 0.000 1.002 1165 N CA -0.437 52.691 53.050 0.130 0.000 0.942 1165 N CB 0.615 39.157 38.487 0.092 0.000 1.112 1165 N HN 0.686 nan 8.380 nan 0.000 0.499 1166 I N -0.514 120.229 120.570 0.288 0.000 3.334 1166 I HA 0.136 4.306 4.170 0.000 0.000 0.282 1166 I C -0.286 176.119 176.117 0.481 0.000 1.313 1166 I CA 0.833 62.334 61.300 0.336 0.000 1.396 1166 I CB -0.345 37.867 38.000 0.353 0.000 1.054 1166 I HN 0.220 nan 8.210 nan 0.000 0.495 1167 F N 1.359 121.364 119.950 0.091 0.000 2.805 1167 F HA 0.379 4.906 4.527 0.000 0.000 0.317 1167 F C 1.664 177.469 175.800 0.008 0.000 1.146 1167 F CA -0.874 57.163 58.000 0.060 0.000 1.265 1167 F CB -0.036 39.026 39.000 0.103 0.000 0.992 1167 F HN -0.090 nan 8.300 nan 0.000 0.511 1168 K N 0.575 121.043 120.400 0.113 0.000 2.032 1168 K HA -0.192 4.128 4.320 0.000 0.000 0.209 1168 K C 1.700 178.298 176.600 -0.002 0.000 1.048 1168 K CA 1.860 58.170 56.287 0.038 0.000 0.927 1168 K CB -0.349 32.168 32.500 0.027 0.000 0.712 1168 K HN 0.364 nan 8.250 nan 0.000 0.441 1169 D N 0.909 121.290 120.400 -0.031 0.000 2.362 1169 D HA -0.118 4.522 4.640 0.000 0.000 0.215 1169 D C 0.073 176.339 176.300 -0.056 0.000 0.978 1169 D CA 0.529 54.495 54.000 -0.056 0.000 0.921 1169 D CB -0.343 40.404 40.800 -0.089 0.000 0.895 1169 D HN -0.150 nan 8.370 nan 0.000 0.494 1170 S N 0.663 116.338 115.700 -0.041 0.000 2.673 1170 S HA -0.043 4.427 4.470 0.000 0.000 0.308 1170 S C 1.076 175.664 174.600 -0.020 0.000 1.246 1170 S CA -0.242 57.949 58.200 -0.016 0.000 1.077 1170 S CB 1.070 64.296 63.200 0.043 0.000 0.814 1170 S HN 0.285 nan 8.310 nan 0.000 0.503 1171 R N 2.731 123.222 120.500 -0.015 0.000 2.193 1171 R HA 0.065 4.405 4.340 0.000 0.000 0.213 1171 R C -0.196 176.102 176.300 -0.004 0.000 1.055 1171 R CA 0.660 56.752 56.100 -0.012 0.000 0.995 1171 R CB 0.259 30.553 30.300 -0.010 0.000 0.893 1171 R HN 0.468 nan 8.270 nan 0.000 0.459 1172 V N 3.372 123.293 119.914 0.011 0.000 2.444 1172 V HA 0.321 4.441 4.120 0.000 0.000 0.294 1172 V C -2.310 173.794 176.094 0.017 0.000 1.022 1172 V CA -2.070 60.246 62.300 0.027 0.000 0.850 1172 V CB 1.757 33.614 31.823 0.056 0.000 0.992 1172 V HN 0.123 nan 8.190 nan 0.000 0.426 1173 P HA 0.125 nan 4.420 nan 0.000 0.276 1173 P C -0.674 176.617 177.300 -0.015 0.000 1.230 1173 P CA -0.006 62.980 63.100 -0.190 0.000 0.776 1173 P CB 0.275 31.843 31.700 -0.219 0.000 0.888 1174 W N 1.180 122.580 121.300 0.167 0.000 5.324 1174 W HA -0.134 4.526 4.660 -0.000 0.000 0.404 1174 W C -1.887 174.782 176.519 0.250 0.000 1.566 1174 W CA -0.852 56.657 57.345 0.272 0.000 0.927 1174 W CB -2.518 27.130 29.460 0.313 0.000 2.757 1174 W HN 0.367 nan 8.180 nan 0.000 1.382 1175 P HA 0.019 nan 4.420 nan 0.000 0.280 1175 P C -0.047 177.433 177.300 0.300 0.000 1.244 1175 P CA 0.452 63.714 63.100 0.269 0.000 0.784 1175 P CB 1.046 32.881 31.700 0.225 0.000 0.913 1176 Q N 1.551 121.487 119.800 0.227 0.000 2.938 1176 Q HA 0.215 4.555 4.340 0.000 0.000 0.343 1176 Q C 0.149 176.250 176.000 0.169 0.000 1.185 1176 Q CA -0.342 55.579 55.803 0.197 0.000 0.939 1176 Q CB -0.045 28.766 28.738 0.121 0.000 1.480 1176 Q HN 0.337 nan 8.270 nan 0.000 0.442 1177 V N -1.463 118.576 119.914 0.208 0.000 2.384 1177 V HA 0.593 4.713 4.120 0.000 0.000 0.287 1177 V C -0.019 176.198 176.094 0.206 0.000 1.020 1177 V CA -0.876 61.540 62.300 0.193 0.000 0.850 1177 V CB 1.557 33.508 31.823 0.213 0.000 0.987 1177 V HN 0.295 nan 8.190 nan 0.000 0.436 1178 S N 5.910 121.699 115.700 0.148 0.000 2.498 1178 S HA 0.884 5.354 4.470 0.000 0.000 0.324 1178 S C -0.285 174.375 174.600 0.100 0.000 1.071 1178 S CA -0.896 57.377 58.200 0.122 0.000 1.113 1178 S CB 1.059 64.315 63.200 0.093 0.000 0.976 1178 S HN 1.240 nan 8.310 nan 0.000 0.462 1179 R N 1.389 121.950 120.500 0.102 0.000 2.728 1179 R HA 0.382 4.722 4.340 0.000 0.000 0.274 1179 R C -0.824 175.500 176.300 0.040 0.000 1.030 1179 R CA -0.968 55.175 56.100 0.072 0.000 0.876 1179 R CB 0.464 30.812 30.300 0.081 0.000 1.259 1179 R HN 0.445 nan 8.270 nan 0.000 0.468 1180 E N 0.547 120.758 120.200 0.018 0.000 2.505 1180 E HA -0.133 4.217 4.350 0.000 0.000 0.197 1180 E C 1.008 177.604 176.600 -0.006 0.000 1.111 1180 E CA 0.288 56.682 56.400 -0.010 0.000 0.887 1180 E CB 0.129 29.825 29.700 -0.007 0.000 0.913 1180 E HN 0.440 nan 8.360 nan 0.000 0.517 1181 Q N 0.710 120.532 119.800 0.037 0.000 2.291 1181 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 1181 Q C 1.760 177.794 176.000 0.056 0.000 0.976 1181 Q CA 1.153 56.986 55.803 0.050 0.000 0.875 1181 Q CB -0.027 28.751 28.738 0.068 0.000 0.927 1181 Q HN 0.203 nan 8.270 nan 0.000 0.450 1182 V N 0.204 120.096 119.914 -0.036 0.000 2.270 1182 V HA -0.237 3.883 4.120 0.000 0.000 0.245 1182 V C 2.069 178.081 176.094 -0.137 0.000 1.043 1182 V CA 1.768 63.919 62.300 -0.249 0.000 1.014 1182 V CB -0.572 30.874 31.823 -0.628 0.000 0.645 1182 V HN 0.397 nan 8.190 nan 0.000 0.447 1183 L N -0.127 121.037 121.223 -0.098 0.000 2.551 1183 L HA 0.058 4.398 4.340 0.000 0.000 0.228 1183 L C 2.322 179.176 176.870 -0.027 0.000 1.153 1183 L CA 0.792 55.600 54.840 -0.054 0.000 0.851 1183 L CB -0.641 41.393 42.059 -0.042 0.000 0.959 1183 L HN 0.342 nan 8.230 nan 0.000 0.451 1184 A N -0.371 122.437 122.820 -0.021 0.000 1.920 1184 A HA 0.022 4.342 4.320 0.000 0.000 0.209 1184 A C 2.332 179.913 177.584 -0.004 0.000 1.229 1184 A CA 0.111 52.142 52.037 -0.011 0.000 0.671 1184 A CB -0.097 18.896 19.000 -0.012 0.000 0.886 1184 A HN 0.104 nan 8.150 nan 0.000 0.461 1185 R N 0.297 120.801 120.500 0.007 0.000 2.105 1185 R HA -0.040 4.300 4.340 0.000 0.000 0.239 1185 R C -0.068 176.246 176.300 0.022 0.000 1.135 1185 R CA 1.107 57.220 56.100 0.022 0.000 0.967 1185 R CB -0.768 29.572 30.300 0.067 0.000 0.861 1185 R HN 0.496 nan 8.270 nan 0.000 0.442 1186 S N -0.552 115.157 115.700 0.015 0.000 4.138 1186 S HA -0.048 4.422 4.470 0.000 0.000 0.407 1186 S C -2.536 172.082 174.600 0.030 0.000 0.919 1186 S CA -0.267 57.942 58.200 0.015 0.000 1.144 1186 S CB -0.825 62.383 63.200 0.013 0.000 0.811 1186 S HN 0.193 nan 8.310 nan 0.000 0.533 1187 P HA 0.321 nan 4.420 nan 0.000 0.274 1187 P C 0.515 177.845 177.300 0.050 0.000 1.237 1187 P CA -0.326 62.812 63.100 0.063 0.000 0.793 1187 P CB 0.453 32.210 31.700 0.095 0.000 0.977 1188 Q N 0.127 119.958 119.800 0.053 0.000 2.220 1188 Q HA 0.527 4.867 4.340 0.000 0.000 0.205 1188 Q C 0.021 176.046 176.000 0.041 0.000 0.865 1188 Q CA 0.014 55.841 55.803 0.040 0.000 0.960 1188 Q CB 0.418 29.178 28.738 0.036 0.000 1.097 1188 Q HN 0.523 nan 8.270 nan 0.000 0.493 1189 A N 0.971 123.824 122.820 0.055 0.000 2.517 1189 A HA 0.548 4.868 4.320 0.000 0.000 0.296 1189 A C -1.585 176.049 177.584 0.084 0.000 0.983 1189 A CA -0.900 51.167 52.037 0.051 0.000 0.634 1189 A CB 0.269 19.285 19.000 0.027 0.000 1.341 1189 A HN 0.272 nan 8.150 nan 0.000 0.438 1190 I N -0.400 120.214 120.570 0.074 0.000 2.500 1190 I HA 0.725 4.895 4.170 0.000 0.000 0.286 1190 I C -0.187 175.934 176.117 0.007 0.000 1.063 1190 I CA -1.087 60.275 61.300 0.102 0.000 1.062 1190 I CB 1.561 39.691 38.000 0.217 0.000 1.223 1190 I HN 0.917 nan 8.210 nan 0.000 0.435 1191 V N 4.673 124.547 119.914 -0.067 0.000 2.904 1191 V HA 0.807 4.927 4.120 0.000 0.000 0.305 1191 V C -0.163 175.864 176.094 -0.112 0.000 1.067 1191 V CA -0.277 61.946 62.300 -0.128 0.000 1.044 1191 V CB 1.392 33.080 31.823 -0.225 0.000 1.050 1191 V HN 0.805 nan 8.190 nan 0.000 0.475 1192 I N -0.102 120.398 120.570 -0.118 0.000 2.752 1192 I HA 0.534 4.704 4.170 0.000 0.000 0.295 1192 I C 0.407 176.401 176.117 -0.206 0.000 1.219 1192 I CA -0.355 60.909 61.300 -0.060 0.000 1.030 1192 I CB 1.507 39.512 38.000 0.008 0.000 1.259 1192 I HN 0.696 nan 8.210 nan 0.000 0.423 1193 T N 1.070 115.524 114.554 -0.167 0.000 3.535 1193 T HA 0.495 4.845 4.350 0.000 0.000 0.238 1193 T C 0.751 174.932 174.700 -0.864 0.000 0.909 1193 T CA -0.057 61.899 62.100 -0.240 0.000 0.928 1193 T CB -1.293 67.672 68.868 0.161 0.000 1.134 1193 T HN 1.015 nan 8.240 nan 0.000 0.627 1213 P HA 0.338 nan 4.420 nan 0.000 0.271 1213 P C -0.777 176.532 177.300 0.014 0.000 1.216 1213 P CA -0.170 62.938 63.100 0.014 0.000 0.776 1213 P CB 1.099 32.804 31.700 0.009 0.000 0.881 1214 V N 4.364 124.281 119.914 0.006 0.000 2.394 1214 V HA 0.272 4.392 4.120 0.000 0.000 0.282 1214 V C 0.655 176.734 176.094 -0.026 0.000 1.031 1214 V CA -0.577 61.722 62.300 -0.001 0.000 0.881 1214 V CB 1.051 32.877 31.823 0.005 0.000 0.982 1214 V HN 0.403 nan 8.190 nan 0.000 0.451 1215 I N 7.103 127.646 120.570 -0.045 0.000 2.307 1215 I HA 0.317 4.487 4.170 0.000 0.000 0.289 1215 I C -2.381 173.671 176.117 -0.109 0.000 1.021 1215 I CA -1.922 59.334 61.300 -0.074 0.000 1.224 1215 I CB 1.695 39.644 38.000 -0.086 0.000 1.376 1215 I HN 0.413 nan 8.210 nan 0.000 0.470 1216 P HA 0.198 nan 4.420 nan 0.000 0.273 1216 P C -0.762 176.438 177.300 -0.166 0.000 1.319 1216 P CA 0.086 63.103 63.100 -0.138 0.000 0.885 1216 P CB 0.218 31.850 31.700 -0.113 0.000 1.015 1217 L N 3.230 124.327 121.223 -0.211 0.000 2.275 1217 L HA 0.278 4.618 4.340 0.000 0.000 0.288 1217 L C 0.770 177.516 176.870 -0.207 0.000 1.046 1217 L CA -0.521 54.194 54.840 -0.207 0.000 0.805 1217 L CB 0.904 42.782 42.059 -0.302 0.000 1.193 1217 L HN 0.220 nan 8.230 nan 0.000 0.426 1218 T N 1.869 116.304 114.554 -0.199 0.000 2.933 1218 T HA -0.033 4.317 4.350 0.000 0.000 0.306 1218 T C 1.274 175.810 174.700 -0.272 0.000 1.045 1218 T CA 0.217 62.102 62.100 -0.358 0.000 1.143 1218 T CB 0.776 69.185 68.868 -0.765 0.000 1.003 1218 T HN 0.925 nan 8.240 nan 0.000 0.540 1219 S N 3.412 118.925 115.700 -0.313 0.000 2.419 1219 S HA -0.210 4.260 4.470 0.000 0.000 0.446 1219 S C 0.789 175.344 174.600 -0.075 0.000 1.104 1219 S CA 0.952 59.032 58.200 -0.200 0.000 2.562 1219 S CB -0.478 62.613 63.200 -0.181 0.000 1.672 1219 S HN 0.747 nan 8.310 nan 0.000 0.409 1220 D N 0.204 120.559 120.400 -0.076 0.000 2.745 1220 D HA 0.131 4.771 4.640 0.000 0.000 0.229 1220 D C -0.366 176.041 176.300 0.178 0.000 1.088 1220 D CA 0.151 54.161 54.000 0.015 0.000 1.054 1220 D CB -0.217 40.574 40.800 -0.015 0.000 1.132 1220 D HN 0.471 nan 8.370 nan 0.000 0.464 1221 W N -0.932 120.336 121.300 -0.054 0.000 4.654 1221 W HA 0.098 4.758 4.660 -0.000 0.000 0.196 1221 W C 1.495 178.033 176.519 0.032 0.000 0.957 1221 W CA -0.475 56.841 57.345 -0.049 0.000 2.022 1221 W CB -1.023 28.413 29.460 -0.041 0.000 0.791 1221 W HN 0.033 nan 8.180 nan 0.000 0.953 1222 F N 2.569 122.633 119.950 0.189 0.000 2.456 1222 F HA -0.004 4.523 4.527 0.000 0.000 0.298 1222 F C 1.935 177.776 175.800 0.068 0.000 1.104 1222 F CA 1.882 59.940 58.000 0.096 0.000 1.435 1222 F CB -0.231 38.810 39.000 0.070 0.000 1.078 1222 F HN 0.033 nan 8.300 nan 0.000 0.546 1223 E N -0.236 119.956 120.200 -0.013 0.000 2.318 1223 E HA 0.045 4.395 4.350 0.000 0.000 0.193 1223 E C 0.548 177.071 176.600 -0.130 0.000 0.998 1223 E CA -0.014 56.319 56.400 -0.112 0.000 0.859 1223 E CB -0.136 29.571 29.700 0.011 0.000 0.812 1223 E HN 0.265 nan 8.360 nan 0.000 0.492 1224 R N 1.092 121.535 120.500 -0.094 0.000 2.349 1224 R HA 0.452 4.792 4.340 0.000 0.000 0.299 1224 R C -0.657 175.572 176.300 -0.119 0.000 1.027 1224 R CA -0.219 55.805 56.100 -0.128 0.000 0.958 1224 R CB 1.499 31.737 30.300 -0.104 0.000 1.047 1224 R HN 0.077 nan 8.270 nan 0.000 0.468 1225 A N 2.600 125.341 122.820 -0.131 0.000 2.915 1225 A HA 0.305 4.625 4.320 0.000 0.000 0.292 1225 A C -0.465 177.066 177.584 -0.089 0.000 1.632 1225 A CA -0.143 51.840 52.037 -0.091 0.000 1.337 1225 A CB -0.252 18.717 19.000 -0.052 0.000 1.111 1225 A HN 0.722 nan 8.150 nan 0.000 0.569 1226 S N 1.267 116.919 115.700 -0.081 0.000 2.705 1226 S HA 0.597 5.067 4.470 0.000 0.000 0.280 1226 S C -2.549 172.007 174.600 -0.073 0.000 1.174 1226 S CA -1.168 56.992 58.200 -0.067 0.000 0.823 1226 S CB 1.019 64.184 63.200 -0.057 0.000 1.162 1226 S HN 0.114 nan 8.310 nan 0.000 0.487 1227 P HA -0.003 nan 4.420 nan 0.000 0.222 1227 P C 0.714 177.933 177.300 -0.135 0.000 1.142 1227 P CA 0.968 64.025 63.100 -0.071 0.000 0.788 1227 P CB 0.035 31.716 31.700 -0.031 0.000 0.767 1228 R N -1.435 118.944 120.500 -0.201 0.000 2.320 1228 R HA 0.115 4.455 4.340 0.000 0.000 0.211 1228 R C 1.583 177.682 176.300 -0.335 0.000 0.931 1228 R CA -0.099 55.761 56.100 -0.399 0.000 1.071 1228 R CB -0.500 29.418 30.300 -0.637 0.000 1.025 1228 R HN 0.198 nan 8.270 nan 0.000 0.495 1229 I N 0.663 121.140 120.570 -0.155 0.000 2.617 1229 I HA -0.148 4.022 4.170 0.000 0.000 0.256 1229 I C 1.701 177.808 176.117 -0.018 0.000 1.167 1229 I CA 0.841 62.117 61.300 -0.042 0.000 1.469 1229 I CB 0.084 38.067 38.000 -0.028 0.000 1.098 1229 I HN 0.054 nan 8.210 nan 0.000 0.436 1230 I N -0.464 120.065 120.570 -0.067 0.000 2.614 1230 I HA -0.172 3.998 4.170 0.000 0.000 0.258 1230 I C 1.920 177.990 176.117 -0.078 0.000 1.189 1230 I CA 1.275 62.560 61.300 -0.024 0.000 1.462 1230 I CB -0.275 37.713 38.000 -0.019 0.000 1.092 1230 I HN 0.166 nan 8.210 nan 0.000 0.442 1231 L N 0.339 121.433 121.223 -0.216 0.000 2.131 1231 L HA 0.132 4.472 4.340 0.000 0.000 0.206 1231 L C 2.335 179.119 176.870 -0.143 0.000 1.087 1231 L CA 1.741 56.378 54.840 -0.338 0.000 0.767 1231 L CB -0.824 40.704 42.059 -0.885 0.000 0.917 1231 L HN 0.265 nan 8.230 nan 0.000 0.441 1232 A N -1.540 121.268 122.820 -0.021 0.000 2.208 1232 A HA 0.282 4.602 4.320 0.000 0.000 0.209 1232 A C 2.218 179.851 177.584 0.083 0.000 1.161 1232 A CA 0.917 53.065 52.037 0.185 0.000 0.782 1232 A CB -0.490 18.726 19.000 0.360 0.000 0.816 1232 A HN 0.349 nan 8.150 nan 0.000 0.477 1233 A N -1.162 121.690 122.820 0.054 0.000 1.984 1233 A HA 0.020 4.340 4.320 0.000 0.000 0.214 1233 A C 2.046 179.607 177.584 -0.037 0.000 1.173 1233 A CA 0.782 52.835 52.037 0.027 0.000 0.673 1233 A CB -0.214 18.834 19.000 0.080 0.000 0.830 1233 A HN 0.401 nan 8.150 nan 0.000 0.453 1234 Q N -0.289 119.499 119.800 -0.020 0.000 2.046 1234 Q HA -0.223 4.117 4.340 0.000 0.000 0.200 1234 Q C 2.098 178.088 176.000 -0.017 0.000 0.975 1234 Q CA 1.820 57.611 55.803 -0.020 0.000 0.836 1234 Q CB -0.421 28.314 28.738 -0.004 0.000 0.896 1234 Q HN 0.879 nan 8.270 nan 0.000 0.428 1235 Q N 0.169 119.974 119.800 0.008 0.000 2.364 1235 Q HA -0.123 4.217 4.340 0.000 0.000 0.207 1235 Q C 1.875 177.841 176.000 -0.057 0.000 0.970 1235 Q CA 0.475 56.280 55.803 0.004 0.000 0.888 1235 Q CB 0.146 28.917 28.738 0.055 0.000 0.951 1235 Q HN 0.207 nan 8.270 nan 0.000 0.469 1236 L N -0.551 120.612 121.223 -0.099 0.000 2.130 1236 L HA -0.056 4.284 4.340 0.000 0.000 0.200 1236 L C 2.197 178.975 176.870 -0.154 0.000 1.075 1236 L CA 1.297 56.046 54.840 -0.152 0.000 0.768 1236 L CB -0.703 41.240 42.059 -0.193 0.000 0.933 1236 L HN 0.277 nan 8.230 nan 0.000 0.451 1237 C N 0.194 119.358 119.300 -0.226 0.000 2.393 1237 C HA -0.186 4.274 4.460 0.000 0.000 0.276 1237 C C 2.696 177.655 174.990 -0.050 0.000 1.215 1237 C CA 1.343 60.116 59.018 -0.408 0.000 1.743 1237 C CB -1.434 25.915 27.740 -0.651 0.000 2.044 1237 C HN 0.693 nan 8.230 nan 0.000 0.464 1238 N N 1.178 119.891 118.700 0.022 0.000 2.106 1238 N HA -0.084 4.656 4.740 0.000 0.000 0.188 1238 N C 1.721 177.260 175.510 0.049 0.000 1.029 1238 N CA 1.843 54.942 53.050 0.083 0.000 0.848 1238 N CB -0.277 38.242 38.487 0.054 0.000 1.007 1238 N HN 0.475 nan 8.380 nan 0.000 0.423 1239 A N 0.281 123.104 122.820 0.005 0.000 2.209 1239 A HA 0.012 4.332 4.320 0.000 0.000 0.212 1239 A C 1.962 179.543 177.584 -0.005 0.000 1.158 1239 A CA 0.400 52.432 52.037 -0.008 0.000 0.742 1239 A CB -0.202 18.777 19.000 -0.035 0.000 0.790 1239 A HN 0.339 nan 8.150 nan 0.000 0.472 1240 L N -1.384 119.841 121.223 0.005 0.000 2.298 1240 L HA 0.221 4.561 4.340 0.000 0.000 0.209 1240 L C 2.050 178.964 176.870 0.072 0.000 1.084 1240 L CA 1.701 56.553 54.840 0.018 0.000 0.816 1240 L CB -0.305 41.748 42.059 -0.010 0.000 0.967 1240 L HN 0.206 nan 8.230 nan 0.000 0.460 1241 S N -0.250 115.526 115.700 0.127 0.000 2.805 1241 S HA -0.017 4.453 4.470 0.000 0.000 0.230 1241 S C 0.777 175.414 174.600 0.060 0.000 0.968 1241 S CA 0.264 58.544 58.200 0.132 0.000 0.976 1241 S CB -0.461 62.843 63.200 0.173 0.000 0.787 1241 S HN 0.505 nan 8.310 nan 0.000 0.533 1242 Q N 0.863 120.689 119.800 0.044 0.000 2.158 1242 Q HA 0.275 4.615 4.340 0.000 0.000 0.306 1242 Q C -0.801 175.211 176.000 0.020 0.000 0.878 1242 Q CA -0.077 55.741 55.803 0.025 0.000 1.136 1242 Q CB 0.853 29.601 28.738 0.017 0.000 1.253 1242 Q HN 0.215 nan 8.270 nan 0.000 0.441 1243 V N 4.015 123.944 119.914 0.025 0.000 2.258 1243 V HA 0.059 4.179 4.120 0.000 0.000 0.258 1243 V C 0.384 176.488 176.094 0.017 0.000 1.121 1243 V CA -0.354 61.959 62.300 0.021 0.000 0.942 1243 V CB -0.586 31.254 31.823 0.028 0.000 1.170 1243 V HN 0.560 nan 8.190 nan 0.000 0.487 1244 D N 0.000 120.408 120.400 0.013 0.000 6.856 1244 D HA 0.000 4.640 4.640 0.000 0.000 0.175 1244 D CA 0.000 54.006 54.000 0.009 0.000 0.868 1244 D CB 0.000 40.806 40.800 0.009 0.000 0.688 1244 D HN 0.000 nan 8.370 nan 0.000 0.683