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 2nwr_1_A DATA FIRST_RESID 1002 DATA SEQUENCE EKFLVIAGPN AIESEELLLK VGEEIKRLSE KFKEVEFVFK SSFDKANRSS DATA SEQUENCE IHSFRGHGLE YGVKALRKVK EEFGLKITTD IHESWQAEPV AEVADIIQIP DATA SEQUENCE AFLCRQTDLL LAAAKTGRAV NVKKGQFLAP WDTKNVVEKL KFGGAKEIYL DATA SEQUENCE TERGTTFGYN NLVVDFRSLP IMKQWAKVIY DATHSVQLPG GXXXXXXGMR DATA SEQUENCE EFIFPLIRAA VAVGCDGVFM ETHPEPEKAL SDASTQLPLS QLEGIIEAIL DATA SEQUENCE EIREVASKYY ETI 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 1002 E HA 0.000 nan 4.350 nan 0.000 0.291 1002 E C 0.000 176.674 176.600 0.123 0.000 1.382 1002 E CA 0.000 56.456 56.400 0.093 0.000 0.976 1002 E CB 0.000 29.751 29.700 0.085 0.000 0.812 1003 K N 2.955 123.419 120.400 0.106 0.000 2.472 1003 K HA 0.124 4.444 4.320 0.000 0.000 0.280 1003 K C -0.529 176.159 176.600 0.147 0.000 1.028 1003 K CA -0.022 56.337 56.287 0.120 0.000 1.045 1003 K CB 0.207 32.761 32.500 0.090 0.000 0.902 1003 K HN 0.469 nan 8.250 nan 0.000 0.478 1004 F N 5.143 125.091 119.950 -0.004 0.000 2.456 1004 F HA 0.158 4.685 4.527 0.000 0.000 0.358 1004 F C -0.229 175.518 175.800 -0.088 0.000 1.095 1004 F CA -0.700 57.282 58.000 -0.030 0.000 1.216 1004 F CB 0.528 39.500 39.000 -0.047 0.000 1.125 1004 F HN 0.394 nan 8.300 nan 0.000 0.549 1005 L N 6.589 127.448 121.223 -0.607 0.000 2.292 1005 L HA 0.518 4.858 4.340 0.000 0.000 0.284 1005 L C -1.124 175.406 176.870 -0.568 0.000 1.065 1005 L CA -0.350 54.207 54.840 -0.471 0.000 0.806 1005 L CB 1.397 43.241 42.059 -0.358 0.000 1.175 1005 L HN 0.377 nan 8.230 nan 0.000 0.431 1006 V N 6.896 126.555 119.914 -0.426 0.000 2.380 1006 V HA 0.408 4.529 4.120 0.000 0.000 0.286 1006 V C -0.092 175.877 176.094 -0.208 0.000 1.015 1006 V CA -0.436 61.662 62.300 -0.335 0.000 0.834 1006 V CB 1.436 32.967 31.823 -0.486 0.000 1.009 1006 V HN 0.545 nan 8.190 nan 0.000 0.428 1007 I N 4.773 125.236 120.570 -0.178 0.000 2.304 1007 I HA 0.770 4.940 4.170 0.000 0.000 0.291 1007 I C 0.374 176.288 176.117 -0.338 0.000 1.018 1007 I CA -0.006 61.173 61.300 -0.201 0.000 1.260 1007 I CB 1.341 39.252 38.000 -0.149 0.000 1.390 1007 I HN 0.691 nan 8.210 nan 0.000 0.475 1008 A N 4.680 127.323 122.820 -0.295 0.000 2.587 1008 A HA 1.010 5.330 4.320 0.000 0.000 0.293 1008 A C -0.390 176.888 177.584 -0.509 0.000 1.087 1008 A CA -0.275 51.542 52.037 -0.367 0.000 0.692 1008 A CB 2.022 20.934 19.000 -0.147 0.000 1.291 1008 A HN 0.893 nan 8.150 nan 0.000 0.407 1009 G N -0.221 108.263 108.800 -0.526 0.000 2.356 1009 G HA2 0.493 4.453 3.960 0.000 0.000 0.300 1009 G HA3 0.493 4.453 3.960 0.000 0.000 0.300 1009 G C -3.559 171.100 174.900 -0.402 0.000 1.331 1009 G CA -0.241 44.442 45.100 -0.696 0.000 0.905 1009 G HN 0.734 nan 8.290 nan 0.000 0.587 1010 P HA 0.144 nan 4.420 nan 0.000 0.276 1010 P C 0.609 177.886 177.300 -0.038 0.000 1.230 1010 P CA -0.012 63.050 63.100 -0.064 0.000 0.776 1010 P CB 1.528 33.237 31.700 0.016 0.000 0.888 1011 N N 3.115 121.824 118.700 0.017 0.000 2.037 1011 N HA -0.184 4.556 4.740 0.000 0.000 0.196 1011 N C 0.350 175.923 175.510 0.106 0.000 1.034 1011 N CA 1.833 54.917 53.050 0.057 0.000 0.861 1011 N CB -0.183 38.347 38.487 0.071 0.000 1.039 1011 N HN 0.592 nan 8.380 nan 0.000 0.427 1012 A N -0.725 122.189 122.820 0.157 0.000 2.380 1012 A HA 0.557 4.877 4.320 0.000 0.000 0.315 1012 A C -0.494 177.259 177.584 0.283 0.000 1.101 1012 A CA -0.690 51.488 52.037 0.236 0.000 0.771 1012 A CB 0.992 20.210 19.000 0.363 0.000 1.287 1012 A HN 0.247 nan 8.150 nan 0.000 0.436 1013 I N 2.240 123.017 120.570 0.344 0.000 2.268 1013 I HA 0.018 4.188 4.170 0.000 0.000 0.298 1013 I C 0.948 177.376 176.117 0.519 0.000 1.185 1013 I CA 0.295 61.838 61.300 0.405 0.000 1.548 1013 I CB -0.303 37.967 38.000 0.449 0.000 1.492 1013 I HN 0.870 nan 8.210 nan 0.000 0.711 1014 E N 2.356 122.785 120.200 0.383 0.000 2.204 1014 E HA -0.128 4.222 4.350 0.000 0.000 0.195 1014 E C 0.498 177.355 176.600 0.428 0.000 0.990 1014 E CA 0.865 57.452 56.400 0.313 0.000 0.821 1014 E CB 0.175 29.920 29.700 0.075 0.000 0.750 1014 E HN 0.731 nan 8.360 nan 0.000 0.477 1015 S N -1.992 113.929 115.700 0.369 0.000 2.622 1015 S HA 0.082 4.552 4.470 0.000 0.000 0.275 1015 S C 0.160 174.937 174.600 0.295 0.000 1.112 1015 S CA -0.849 57.546 58.200 0.324 0.000 0.837 1015 S CB 1.281 64.583 63.200 0.170 0.000 1.082 1015 S HN 0.074 nan 8.310 nan 0.000 0.456 1016 E N 0.657 121.013 120.200 0.260 0.000 2.150 1016 E HA -0.163 4.188 4.350 0.000 0.000 0.193 1016 E C 1.595 178.243 176.600 0.081 0.000 0.985 1016 E CA 1.373 57.829 56.400 0.093 0.000 0.814 1016 E CB -0.127 29.548 29.700 -0.041 0.000 0.752 1016 E HN 0.735 nan 8.360 nan 0.000 0.466 1017 E N 0.206 120.458 120.200 0.087 0.000 2.077 1017 E HA -0.221 4.130 4.350 0.000 0.000 0.193 1017 E C 2.193 178.828 176.600 0.059 0.000 0.989 1017 E CA 1.014 57.450 56.400 0.060 0.000 0.800 1017 E CB -0.096 29.634 29.700 0.050 0.000 0.746 1017 E HN 0.267 nan 8.360 nan 0.000 0.452 1018 L N 0.677 121.940 121.223 0.067 0.000 2.012 1018 L HA -0.184 4.156 4.340 0.000 0.000 0.210 1018 L C 2.116 179.029 176.870 0.073 0.000 1.073 1018 L CA 1.493 56.349 54.840 0.028 0.000 0.748 1018 L CB -0.586 41.487 42.059 0.024 0.000 0.891 1018 L HN 0.196 nan 8.230 nan 0.000 0.431 1019 L N -0.744 120.567 121.223 0.147 0.000 2.042 1019 L HA -0.221 4.119 4.340 0.000 0.000 0.210 1019 L C 2.464 179.401 176.870 0.111 0.000 1.076 1019 L CA 1.798 56.778 54.840 0.232 0.000 0.749 1019 L CB -0.899 41.273 42.059 0.188 0.000 0.893 1019 L HN 0.274 nan 8.230 nan 0.000 0.432 1020 L N -1.070 120.208 121.223 0.091 0.000 2.093 1020 L HA -0.230 4.110 4.340 0.000 0.000 0.208 1020 L C 2.574 179.512 176.870 0.114 0.000 1.085 1020 L CA 1.155 56.100 54.840 0.175 0.000 0.755 1020 L CB -0.513 41.632 42.059 0.143 0.000 0.904 1020 L HN 0.290 nan 8.230 nan 0.000 0.435 1021 K N 0.141 120.573 120.400 0.053 0.000 2.025 1021 K HA -0.138 4.182 4.320 0.000 0.000 0.207 1021 K C 1.992 178.565 176.600 -0.044 0.000 1.049 1021 K CA 1.312 57.599 56.287 0.001 0.000 0.933 1021 K CB 0.092 32.582 32.500 -0.017 0.000 0.714 1021 K HN 0.071 nan 8.250 nan 0.000 0.438 1022 V N 0.490 120.406 119.914 0.004 0.000 2.379 1022 V HA -0.124 3.996 4.120 0.000 0.000 0.245 1022 V C 2.384 178.483 176.094 0.008 0.000 1.044 1022 V CA 1.988 64.306 62.300 0.030 0.000 1.036 1022 V CB -0.805 31.088 31.823 0.115 0.000 0.664 1022 V HN 0.579 nan 8.190 nan 0.000 0.453 1023 G N -0.342 108.441 108.800 -0.029 0.000 2.440 1023 G HA2 -0.332 3.629 3.960 0.000 0.000 0.218 1023 G HA3 -0.332 3.629 3.960 0.000 0.000 0.218 1023 G C 1.510 175.754 174.900 -1.094 0.000 1.154 1023 G CA 1.092 45.915 45.100 -0.462 0.000 0.767 1023 G HN 0.587 nan 8.290 nan 0.000 0.552 1024 E N 0.167 119.729 120.200 -1.063 0.000 2.085 1024 E HA -0.216 4.134 4.350 0.000 0.000 0.194 1024 E C 2.289 178.602 176.600 -0.478 0.000 0.994 1024 E CA 1.545 57.415 56.400 -0.882 0.000 0.801 1024 E CB -0.140 29.409 29.700 -0.252 0.000 0.743 1024 E HN 0.454 nan 8.360 nan 0.000 0.453 1025 E N 0.686 120.700 120.200 -0.309 0.000 2.072 1025 E HA -0.132 4.218 4.350 0.000 0.000 0.191 1025 E C 1.956 178.407 176.600 -0.248 0.000 0.985 1025 E CA 1.264 57.539 56.400 -0.208 0.000 0.801 1025 E CB -0.263 29.360 29.700 -0.128 0.000 0.750 1025 E HN 0.418 nan 8.360 nan 0.000 0.452 1026 I N 0.320 120.730 120.570 -0.266 0.000 2.286 1026 I HA -0.244 3.926 4.170 0.000 0.000 0.248 1026 I C 2.259 178.105 176.117 -0.453 0.000 1.115 1026 I CA 1.150 62.257 61.300 -0.323 0.000 1.392 1026 I CB -0.284 37.645 38.000 -0.117 0.000 1.065 1026 I HN 0.093 nan 8.210 nan 0.000 0.418 1027 K N 1.580 121.738 120.400 -0.402 0.000 2.026 1027 K HA -0.199 4.121 4.320 0.000 0.000 0.208 1027 K C 2.209 178.662 176.600 -0.246 0.000 1.048 1027 K CA 1.527 57.634 56.287 -0.299 0.000 0.929 1027 K CB -0.340 31.985 32.500 -0.290 0.000 0.713 1027 K HN 0.072 nan 8.250 nan 0.000 0.439 1028 R N 0.156 120.515 120.500 -0.236 0.000 2.083 1028 R HA -0.100 4.240 4.340 0.000 0.000 0.237 1028 R C 2.201 178.373 176.300 -0.214 0.000 1.137 1028 R CA 1.846 57.839 56.100 -0.179 0.000 0.951 1028 R CB -0.384 29.826 30.300 -0.150 0.000 0.851 1028 R HN 0.254 nan 8.270 nan 0.000 0.434 1029 L N 0.627 121.686 121.223 -0.273 0.000 2.141 1029 L HA -0.127 4.213 4.340 0.000 0.000 0.209 1029 L C 2.599 179.308 176.870 -0.267 0.000 1.094 1029 L CA 1.437 56.130 54.840 -0.244 0.000 0.763 1029 L CB -0.481 41.482 42.059 -0.159 0.000 0.908 1029 L HN 0.367 nan 8.230 nan 0.000 0.437 1030 S N -1.050 114.345 115.700 -0.509 0.000 2.447 1030 S HA -0.115 4.355 4.470 0.000 0.000 0.233 1030 S C 1.729 176.346 174.600 0.028 0.000 1.006 1030 S CA 0.637 58.725 58.200 -0.187 0.000 0.957 1030 S CB -0.153 62.945 63.200 -0.170 0.000 0.773 1030 S HN 0.375 nan 8.310 nan 0.000 0.507 1031 E N 1.562 121.721 120.200 -0.068 0.000 2.158 1031 E HA 0.040 4.390 4.350 0.000 0.000 0.191 1031 E C 1.916 178.476 176.600 -0.067 0.000 0.982 1031 E CA 0.726 57.101 56.400 -0.042 0.000 0.823 1031 E CB -0.187 29.476 29.700 -0.062 0.000 0.766 1031 E HN 0.720 nan 8.360 nan 0.000 0.468 1032 K N -0.012 120.286 120.400 -0.170 0.000 2.044 1032 K HA 0.014 4.334 4.320 0.000 0.000 0.204 1032 K C 0.350 176.796 176.600 -0.258 0.000 1.045 1032 K CA 0.420 56.514 56.287 -0.321 0.000 0.951 1032 K CB 0.056 32.174 32.500 -0.636 0.000 0.738 1032 K HN -0.050 nan 8.250 nan 0.000 0.443 1033 F N 2.412 122.451 119.950 0.149 0.000 2.573 1033 F HA 0.218 4.745 4.527 0.000 0.000 0.349 1033 F C 0.927 176.860 175.800 0.222 0.000 1.213 1033 F CA -0.476 57.646 58.000 0.204 0.000 1.300 1033 F CB 0.668 39.856 39.000 0.314 0.000 1.661 1033 F HN -0.056 nan 8.300 nan 0.000 0.616 1034 K N 0.938 121.493 120.400 0.257 0.000 2.360 1034 K HA -0.153 4.167 4.320 0.000 0.000 0.201 1034 K C 1.893 178.607 176.600 0.189 0.000 1.046 1034 K CA 1.011 57.416 56.287 0.198 0.000 0.945 1034 K CB 0.028 32.598 32.500 0.118 0.000 0.750 1034 K HN 0.525 nan 8.250 nan 0.000 0.464 1035 E N 0.780 121.098 120.200 0.197 0.000 2.502 1035 E HA -0.024 4.326 4.350 0.000 0.000 0.194 1035 E C 0.017 176.703 176.600 0.143 0.000 1.062 1035 E CA 0.267 56.756 56.400 0.148 0.000 0.867 1035 E CB 0.159 29.933 29.700 0.123 0.000 0.888 1035 E HN -0.088 nan 8.360 nan 0.000 0.510 1036 V N 1.662 121.673 119.914 0.162 0.000 2.483 1036 V HA 0.204 4.324 4.120 0.000 0.000 0.295 1036 V C -0.146 175.944 176.094 -0.007 0.000 1.035 1036 V CA -0.804 61.506 62.300 0.015 0.000 0.896 1036 V CB 1.670 33.364 31.823 -0.214 0.000 0.986 1036 V HN 0.167 nan 8.190 nan 0.000 0.447 1037 E N 3.743 123.891 120.200 -0.087 0.000 2.046 1037 E HA 0.383 4.733 4.350 0.000 0.000 0.279 1037 E C -1.372 175.159 176.600 -0.115 0.000 0.989 1037 E CA -0.462 55.932 56.400 -0.010 0.000 0.798 1037 E CB 0.550 30.254 29.700 0.007 0.000 1.086 1037 E HN 0.503 nan 8.360 nan 0.000 0.399 1038 F N 3.055 123.038 119.950 0.056 0.000 2.384 1038 F HA 0.325 4.852 4.527 0.000 0.000 0.338 1038 F C 0.004 175.824 175.800 0.033 0.000 1.103 1038 F CA -0.510 57.514 58.000 0.040 0.000 1.157 1038 F CB 1.442 40.481 39.000 0.065 0.000 1.167 1038 F HN 0.144 nan 8.300 nan 0.000 0.529 1039 V N 4.393 124.411 119.914 0.174 0.000 2.525 1039 V HA 0.219 4.339 4.120 0.000 0.000 0.299 1039 V C -0.841 175.326 176.094 0.122 0.000 1.034 1039 V CA -1.030 61.340 62.300 0.117 0.000 0.863 1039 V CB 1.654 33.478 31.823 0.002 0.000 0.999 1039 V HN 0.543 nan 8.190 nan 0.000 0.423 1040 F N 5.858 125.827 119.950 0.032 0.000 2.445 1040 F HA 0.507 5.035 4.527 0.000 0.000 0.359 1040 F C 0.304 176.096 175.800 -0.013 0.000 1.101 1040 F CA 0.208 58.211 58.000 0.005 0.000 1.177 1040 F CB 0.495 39.508 39.000 0.022 0.000 1.110 1040 F HN 0.379 nan 8.300 nan 0.000 0.522 1041 K N 4.790 124.876 120.400 -0.523 0.000 2.270 1041 K HA 0.580 4.901 4.320 0.000 0.000 0.255 1041 K C -1.621 174.752 176.600 -0.379 0.000 0.936 1041 K CA -0.435 55.661 56.287 -0.320 0.000 0.809 1041 K CB 1.804 34.103 32.500 -0.336 0.000 1.131 1041 K HN 0.665 nan 8.250 nan 0.000 0.427 1042 S N 1.480 117.146 115.700 -0.057 0.000 2.586 1042 S HA 0.244 4.714 4.470 0.000 0.000 0.296 1042 S C -1.664 173.014 174.600 0.129 0.000 1.120 1042 S CA -0.543 57.682 58.200 0.042 0.000 0.927 1042 S CB 0.904 64.199 63.200 0.157 0.000 1.114 1042 S HN 0.524 nan 8.310 nan 0.000 0.453 1043 S N 3.902 119.660 115.700 0.098 0.000 2.499 1043 S HA 0.298 4.768 4.470 0.000 0.000 0.275 1043 S C 0.975 175.619 174.600 0.073 0.000 1.257 1043 S CA -0.518 57.695 58.200 0.021 0.000 1.050 1043 S CB 0.085 63.273 63.200 -0.019 0.000 0.937 1043 S HN 0.701 nan 8.310 nan 0.000 0.490 1044 F N 0.577 120.630 119.950 0.172 0.000 2.661 1044 F HA 0.401 4.928 4.527 0.000 0.000 0.298 1044 F C 0.406 176.273 175.800 0.111 0.000 1.137 1044 F CA -0.305 57.799 58.000 0.173 0.000 1.454 1044 F CB -0.079 39.017 39.000 0.161 0.000 1.103 1044 F HN 0.445 nan 8.300 nan 0.000 0.577 1045 D N 0.096 120.277 120.400 -0.364 0.000 2.937 1045 D HA 0.244 4.884 4.640 0.000 0.000 0.215 1045 D C -1.497 174.575 176.300 -0.379 0.000 1.274 1045 D CA -0.631 53.192 54.000 -0.295 0.000 0.869 1045 D CB 1.281 41.953 40.800 -0.212 0.000 1.675 1045 D HN -0.177 nan 8.370 nan 0.000 0.538 1046 K N 2.822 123.043 120.400 -0.298 0.000 2.290 1046 K HA 0.526 4.846 4.320 0.000 0.000 0.250 1046 K C 0.254 176.678 176.600 -0.294 0.000 1.092 1046 K CA -0.394 55.752 56.287 -0.235 0.000 1.006 1046 K CB 0.993 33.431 32.500 -0.103 0.000 1.549 1046 K HN 0.446 nan 8.250 nan 0.000 0.436 1047 A N 2.550 125.073 122.820 -0.494 0.000 2.238 1047 A HA -0.073 4.247 4.320 0.000 0.000 0.208 1047 A C 0.930 178.422 177.584 -0.153 0.000 1.177 1047 A CA 0.560 52.365 52.037 -0.387 0.000 0.804 1047 A CB -0.644 17.969 19.000 -0.645 0.000 0.823 1047 A HN 0.801 nan 8.150 nan 0.000 0.482 1048 N N -1.511 117.140 118.700 -0.081 0.000 2.365 1048 N HA 0.128 4.868 4.740 0.000 0.000 0.257 1048 N C -0.264 175.291 175.510 0.075 0.000 1.287 1048 N CA -0.752 52.334 53.050 0.060 0.000 0.882 1048 N CB 0.498 39.104 38.487 0.199 0.000 1.250 1048 N HN -0.072 nan 8.380 nan 0.000 0.507 1049 R N 0.547 121.056 120.500 0.014 0.000 2.756 1049 R HA 0.075 4.415 4.340 0.000 0.000 0.264 1049 R C 0.920 177.248 176.300 0.045 0.000 1.026 1049 R CA 0.087 56.207 56.100 0.033 0.000 1.121 1049 R CB 0.484 30.789 30.300 0.009 0.000 0.999 1049 R HN 0.208 nan 8.270 nan 0.000 0.449 1050 S N 0.219 115.954 115.700 0.058 0.000 2.368 1050 S HA -0.082 4.388 4.470 0.000 0.000 0.224 1050 S C 1.003 175.613 174.600 0.017 0.000 1.029 1050 S CA 0.956 59.184 58.200 0.047 0.000 0.988 1050 S CB 0.073 63.307 63.200 0.058 0.000 0.838 1050 S HN 0.624 nan 8.310 nan 0.000 0.462 1051 S N -0.000 115.711 115.700 0.018 0.000 2.509 1051 S HA 0.409 4.879 4.470 0.000 0.000 0.297 1051 S C 0.615 175.180 174.600 -0.058 0.000 1.118 1051 S CA -0.704 57.491 58.200 -0.007 0.000 1.074 1051 S CB 1.031 64.262 63.200 0.052 0.000 1.038 1051 S HN 0.168 nan 8.310 nan 0.000 0.498 1052 I N 4.093 124.562 120.570 -0.169 0.000 2.756 1052 I HA -0.007 4.163 4.170 0.000 0.000 0.262 1052 I C 1.268 177.246 176.117 -0.232 0.000 1.225 1052 I CA 1.736 62.900 61.300 -0.228 0.000 1.472 1052 I CB -0.306 37.504 38.000 -0.318 0.000 1.094 1052 I HN 0.839 nan 8.210 nan 0.000 0.454 1053 H N -1.394 117.683 119.070 0.011 0.000 2.553 1053 H HA 0.290 4.846 4.556 0.000 0.000 0.265 1053 H C 1.089 176.438 175.328 0.035 0.000 0.964 1053 H CA -0.018 56.042 56.048 0.020 0.000 1.156 1053 H CB 0.125 29.899 29.762 0.020 0.000 1.411 1053 H HN 0.175 nan 8.280 nan 0.000 0.558 1054 S N 0.552 116.321 115.700 0.115 0.000 2.617 1054 S HA 0.074 4.544 4.470 0.000 0.000 0.269 1054 S C -0.230 174.440 174.600 0.116 0.000 1.292 1054 S CA -0.767 57.504 58.200 0.119 0.000 1.010 1054 S CB 0.640 63.895 63.200 0.092 0.000 0.944 1054 S HN 0.227 nan 8.310 nan 0.000 0.536 1055 F N 1.950 121.900 119.950 -0.001 0.000 2.572 1055 F HA 0.131 4.658 4.527 0.000 0.000 0.370 1055 F C 1.321 177.093 175.800 -0.046 0.000 1.103 1055 F CA 0.454 58.436 58.000 -0.029 0.000 1.286 1055 F CB 0.410 39.393 39.000 -0.028 0.000 1.105 1055 F HN 0.570 nan 8.300 nan 0.000 0.583 1056 R N 2.914 122.911 120.500 -0.839 0.000 2.167 1056 R HA 0.468 4.808 4.340 0.000 0.000 0.195 1056 R C 0.469 176.217 176.300 -0.920 0.000 1.027 1056 R CA 0.163 55.877 56.100 -0.645 0.000 1.114 1056 R CB 0.354 30.431 30.300 -0.372 0.000 1.075 1056 R HN 0.891 nan 8.270 nan 0.000 0.538 1057 G N -0.757 107.241 108.800 -1.336 0.000 2.362 1057 G HA2 -0.046 3.914 3.960 0.000 0.000 0.288 1057 G HA3 -0.046 3.914 3.960 0.000 0.000 0.288 1057 G C -1.208 173.310 174.900 -0.637 0.000 1.305 1057 G CA -0.857 43.696 45.100 -0.911 0.000 0.910 1057 G HN 0.331 nan 8.290 nan 0.000 0.518 1058 H N 0.124 119.181 119.070 -0.022 0.000 2.505 1058 H HA 0.511 5.067 4.556 0.000 0.000 0.286 1058 H C 1.124 176.494 175.328 0.069 0.000 1.072 1058 H CA 0.862 56.870 56.048 -0.066 0.000 1.141 1058 H CB 0.605 30.133 29.762 -0.390 0.000 1.550 1058 H HN 1.695 nan 8.280 nan 0.000 0.547 1059 G N 0.413 109.340 108.800 0.212 0.000 2.690 1059 G HA2 -0.225 3.735 3.960 0.000 0.000 0.686 1059 G HA3 -0.225 3.735 3.960 0.000 0.000 0.686 1059 G C 0.327 175.395 174.900 0.280 0.000 1.277 1059 G CA -0.300 44.948 45.100 0.248 0.000 0.799 1059 G HN 0.220 nan 8.290 nan 0.000 0.613 1060 L N 0.949 122.250 121.223 0.130 0.000 2.012 1060 L HA -0.029 4.311 4.340 0.000 0.000 0.210 1060 L C 2.445 179.240 176.870 -0.125 0.000 1.073 1060 L CA 3.315 57.966 54.840 -0.315 0.000 0.748 1060 L CB -0.976 40.837 42.059 -0.411 0.000 0.891 1060 L HN 1.022 nan 8.230 nan 0.000 0.431 1061 E N -1.098 119.119 120.200 0.028 0.000 2.049 1061 E HA -0.340 4.010 4.350 0.000 0.000 0.198 1061 E C 2.268 178.923 176.600 0.091 0.000 1.007 1061 E CA 2.026 58.458 56.400 0.053 0.000 0.809 1061 E CB -0.521 29.232 29.700 0.088 0.000 0.749 1061 E HN 0.550 nan 8.360 nan 0.000 0.450 1062 Y N 0.483 120.820 120.300 0.062 0.000 2.128 1062 Y HA -0.149 4.401 4.550 0.000 0.000 0.284 1062 Y C 2.117 178.082 175.900 0.107 0.000 1.154 1062 Y CA 2.173 60.326 58.100 0.088 0.000 1.149 1062 Y CB -0.737 37.806 38.460 0.137 0.000 0.976 1062 Y HN 0.145 nan 8.280 nan 0.000 0.505 1063 G N -0.545 108.435 108.800 0.300 0.000 2.421 1063 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 1063 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 1063 G C 1.693 176.652 174.900 0.099 0.000 1.171 1063 G CA 1.472 46.734 45.100 0.269 0.000 0.775 1063 G HN 0.364 nan 8.290 nan 0.000 0.543 1064 V N 0.932 120.851 119.914 0.009 0.000 2.407 1064 V HA -0.168 3.953 4.120 0.000 0.000 0.248 1064 V C 2.668 178.737 176.094 -0.040 0.000 1.055 1064 V CA 2.273 64.559 62.300 -0.022 0.000 1.049 1064 V CB -0.403 31.374 31.823 -0.076 0.000 0.662 1064 V HN 0.472 nan 8.190 nan 0.000 0.455 1065 K N 0.353 120.704 120.400 -0.081 0.000 2.057 1065 K HA -0.165 4.155 4.320 0.000 0.000 0.207 1065 K C 2.171 178.678 176.600 -0.155 0.000 1.049 1065 K CA 1.556 57.770 56.287 -0.122 0.000 0.931 1065 K CB -0.301 32.104 32.500 -0.157 0.000 0.714 1065 K HN 0.424 nan 8.250 nan 0.000 0.440 1066 A N 1.200 123.897 122.820 -0.206 0.000 1.898 1066 A HA -0.080 4.240 4.320 0.000 0.000 0.216 1066 A C 2.099 179.640 177.584 -0.072 0.000 1.181 1066 A CA 1.118 53.052 52.037 -0.171 0.000 0.620 1066 A CB -0.535 18.364 19.000 -0.168 0.000 0.819 1066 A HN 0.313 nan 8.150 nan 0.000 0.442 1067 L N -1.046 120.174 121.223 -0.006 0.000 2.093 1067 L HA -0.152 4.188 4.340 0.000 0.000 0.208 1067 L C 2.768 179.617 176.870 -0.035 0.000 1.085 1067 L CA 1.637 56.489 54.840 0.020 0.000 0.755 1067 L CB -0.418 41.706 42.059 0.108 0.000 0.904 1067 L HN 0.466 nan 8.230 nan 0.000 0.435 1068 R N 0.618 121.093 120.500 -0.041 0.000 2.120 1068 R HA -0.224 4.116 4.340 0.000 0.000 0.234 1068 R C 2.288 178.538 176.300 -0.083 0.000 1.123 1068 R CA 1.473 57.543 56.100 -0.051 0.000 0.975 1068 R CB 0.016 30.286 30.300 -0.049 0.000 0.866 1068 R HN 0.035 nan 8.270 nan 0.000 0.446 1069 K N 0.051 120.388 120.400 -0.106 0.000 2.097 1069 K HA -0.045 4.275 4.320 0.000 0.000 0.205 1069 K C 1.746 178.244 176.600 -0.169 0.000 1.050 1069 K CA 1.339 57.544 56.287 -0.137 0.000 0.938 1069 K CB -0.203 32.215 32.500 -0.135 0.000 0.718 1069 K HN 0.055 nan 8.250 nan 0.000 0.442 1070 V N 1.213 121.032 119.914 -0.157 0.000 2.295 1070 V HA -0.225 3.895 4.120 0.000 0.000 0.246 1070 V C 2.431 178.474 176.094 -0.086 0.000 1.049 1070 V CA 2.139 64.347 62.300 -0.154 0.000 1.024 1070 V CB -0.478 31.066 31.823 -0.466 0.000 0.648 1070 V HN 0.445 nan 8.190 nan 0.000 0.447 1071 K N 0.062 120.411 120.400 -0.085 0.000 2.057 1071 K HA -0.249 4.071 4.320 0.000 0.000 0.207 1071 K C 2.198 178.765 176.600 -0.056 0.000 1.049 1071 K CA 2.027 58.294 56.287 -0.034 0.000 0.931 1071 K CB -0.118 32.374 32.500 -0.014 0.000 0.714 1071 K HN 0.574 nan 8.250 nan 0.000 0.440 1072 E N 0.416 120.555 120.200 -0.101 0.000 2.046 1072 E HA -0.208 4.142 4.350 0.000 0.000 0.190 1072 E C 1.896 178.381 176.600 -0.192 0.000 0.982 1072 E CA 1.131 57.460 56.400 -0.119 0.000 0.800 1072 E CB 0.090 29.720 29.700 -0.117 0.000 0.756 1072 E HN 0.385 nan 8.360 nan 0.000 0.449 1073 E N -1.203 118.796 120.200 -0.335 0.000 2.158 1073 E HA -0.117 4.233 4.350 0.000 0.000 0.191 1073 E C 0.906 177.085 176.600 -0.702 0.000 0.982 1073 E CA 0.775 56.816 56.400 -0.599 0.000 0.823 1073 E CB 0.168 29.317 29.700 -0.919 0.000 0.766 1073 E HN 0.253 nan 8.360 nan 0.000 0.468 1074 F N -1.209 118.685 119.950 -0.093 0.000 2.728 1074 F HA 0.359 4.886 4.527 0.000 0.000 0.314 1074 F C 1.268 177.035 175.800 -0.056 0.000 1.094 1074 F CA 0.343 58.294 58.000 -0.082 0.000 1.217 1074 F CB 1.057 39.990 39.000 -0.112 0.000 1.056 1074 F HN 0.055 nan 8.300 nan 0.000 0.577 1075 G N 1.609 110.455 108.800 0.077 0.000 2.221 1075 G HA2 -0.272 3.688 3.960 0.000 0.000 0.265 1075 G HA3 -0.272 3.688 3.960 0.000 0.000 0.265 1075 G C -0.326 174.626 174.900 0.086 0.000 1.041 1075 G CA -0.163 44.973 45.100 0.060 0.000 0.807 1075 G HN 0.129 nan 8.290 nan 0.000 0.502 1076 L N -0.054 121.230 121.223 0.101 0.000 2.343 1076 L HA 0.524 4.864 4.340 0.000 0.000 0.275 1076 L C 1.025 177.961 176.870 0.109 0.000 1.056 1076 L CA -0.673 54.236 54.840 0.115 0.000 0.804 1076 L CB 1.165 43.296 42.059 0.121 0.000 1.203 1076 L HN 0.157 nan 8.230 nan 0.000 0.440 1077 K N 2.443 122.920 120.400 0.128 0.000 2.219 1077 K HA 0.428 4.748 4.320 0.000 0.000 0.258 1077 K C -0.751 175.936 176.600 0.144 0.000 1.008 1077 K CA -0.375 55.980 56.287 0.113 0.000 0.928 1077 K CB 0.769 33.329 32.500 0.101 0.000 0.983 1077 K HN 0.301 nan 8.250 nan 0.000 0.484 1078 I N 0.795 121.439 120.570 0.123 0.000 2.689 1078 I HA 0.255 4.425 4.170 0.000 0.000 0.299 1078 I C -0.042 176.146 176.117 0.119 0.000 1.059 1078 I CA -0.414 60.980 61.300 0.158 0.000 1.055 1078 I CB 1.891 39.974 38.000 0.138 0.000 1.243 1078 I HN 0.569 nan 8.210 nan 0.000 0.425 1079 T N 3.074 117.704 114.554 0.126 0.000 2.933 1079 T HA 0.657 5.007 4.350 0.000 0.000 0.305 1079 T C -0.999 173.763 174.700 0.104 0.000 1.092 1079 T CA -0.223 61.928 62.100 0.084 0.000 1.008 1079 T CB 1.648 70.540 68.868 0.039 0.000 1.102 1079 T HN 0.847 nan 8.240 nan 0.000 0.469 1080 T N 2.390 117.003 114.554 0.099 0.000 2.853 1080 T HA 0.549 4.899 4.350 0.000 0.000 0.311 1080 T C -1.999 172.723 174.700 0.035 0.000 1.307 1080 T CA -0.728 61.436 62.100 0.106 0.000 1.019 1080 T CB 1.460 70.464 68.868 0.227 0.000 1.264 1080 T HN 0.789 nan 8.240 nan 0.000 0.497 1081 D N 2.621 122.979 120.400 -0.070 0.000 2.229 1081 D HA 0.530 5.170 4.640 0.000 0.000 0.249 1081 D C 0.303 176.329 176.300 -0.457 0.000 1.027 1081 D CA -0.662 53.205 54.000 -0.223 0.000 0.923 1081 D CB 0.991 41.652 40.800 -0.231 0.000 1.174 1081 D HN 0.782 nan 8.370 nan 0.000 0.443 1082 I N -2.457 117.827 120.570 -0.476 0.000 2.648 1082 I HA 0.405 4.575 4.170 0.000 0.000 0.304 1082 I C -0.000 175.651 176.117 -0.775 0.000 1.009 1082 I CA -0.878 60.117 61.300 -0.508 0.000 1.114 1082 I CB 2.149 40.026 38.000 -0.205 0.000 1.293 1082 I HN 0.321 nan 8.210 nan 0.000 0.449 1083 H N 1.828 120.853 119.070 -0.076 0.000 3.017 1083 H HA 0.447 5.003 4.556 0.000 0.000 0.255 1083 H C -0.373 174.935 175.328 -0.032 0.000 0.990 1083 H CA 0.032 56.049 56.048 -0.053 0.000 1.205 1083 H CB 1.108 30.843 29.762 -0.044 0.000 1.460 1083 H HN 0.662 nan 8.280 nan 0.000 0.478 1084 E N 0.033 120.207 120.200 -0.043 0.000 2.383 1084 E HA 0.262 4.612 4.350 0.000 0.000 0.275 1084 E C 0.137 176.653 176.600 -0.141 0.000 0.918 1084 E CA -0.382 56.007 56.400 -0.017 0.000 0.764 1084 E CB 2.619 32.406 29.700 0.144 0.000 1.252 1084 E HN -0.147 nan 8.360 nan 0.000 0.449 1085 S N 1.435 117.140 115.700 0.007 0.000 2.380 1085 S HA -0.189 4.281 4.470 0.000 0.000 0.229 1085 S C 1.584 176.200 174.600 0.026 0.000 1.043 1085 S CA 1.895 60.110 58.200 0.024 0.000 1.038 1085 S CB -0.297 62.958 63.200 0.092 0.000 0.872 1085 S HN 0.748 nan 8.310 nan 0.000 0.456 1086 W N 1.950 123.280 121.300 0.049 0.000 2.387 1086 W HA -0.110 4.550 4.660 0.000 0.000 0.272 1086 W C 1.176 177.718 176.519 0.039 0.000 1.224 1086 W CA 0.858 58.227 57.345 0.040 0.000 1.210 1086 W CB -0.827 28.655 29.460 0.038 0.000 1.125 1086 W HN 0.413 nan 8.180 nan 0.000 0.572 1087 Q N 0.870 120.214 119.800 -0.760 0.000 2.378 1087 Q HA 0.026 4.366 4.340 0.000 0.000 0.205 1087 Q C 2.682 178.520 176.000 -0.269 0.000 0.954 1087 Q CA 1.174 56.538 55.803 -0.733 0.000 0.901 1087 Q CB -0.274 27.968 28.738 -0.826 0.000 0.981 1087 Q HN 0.318 nan 8.270 nan 0.000 0.483 1088 A N 1.764 124.493 122.820 -0.153 0.000 1.865 1088 A HA -0.292 4.029 4.320 0.000 0.000 0.217 1088 A C 1.970 179.538 177.584 -0.028 0.000 1.191 1088 A CA 1.750 53.748 52.037 -0.065 0.000 0.623 1088 A CB -0.514 18.469 19.000 -0.028 0.000 0.826 1088 A HN 0.425 nan 8.150 nan 0.000 0.444 1089 E N -0.400 119.802 120.200 0.003 0.000 2.023 1089 E HA -0.165 4.185 4.350 0.000 0.000 0.196 1089 E C -0.457 176.150 176.600 0.011 0.000 1.003 1089 E CA 1.534 57.948 56.400 0.023 0.000 0.809 1089 E CB -0.637 29.096 29.700 0.055 0.000 0.755 1089 E HN 0.489 nan 8.360 nan 0.000 0.449 1090 P HA -0.136 nan 4.420 nan 0.000 0.215 1090 P C 1.657 178.929 177.300 -0.046 0.000 1.153 1090 P CA 1.117 64.212 63.100 -0.008 0.000 0.853 1090 P CB -0.040 31.666 31.700 0.010 0.000 0.788 1091 V N 0.925 120.793 119.914 -0.077 0.000 2.427 1091 V HA -0.186 3.934 4.120 0.000 0.000 0.248 1091 V C 2.825 178.916 176.094 -0.006 0.000 1.051 1091 V CA 1.998 64.266 62.300 -0.053 0.000 1.048 1091 V CB -1.693 30.114 31.823 -0.027 0.000 0.666 1091 V HN 0.105 nan 8.190 nan 0.000 0.456 1092 A N -0.693 122.126 122.820 -0.002 0.000 2.125 1092 A HA -0.236 4.084 4.320 0.000 0.000 0.219 1092 A C 2.130 179.723 177.584 0.015 0.000 1.156 1092 A CA 1.618 53.662 52.037 0.013 0.000 0.671 1092 A CB -0.463 18.546 19.000 0.014 0.000 0.794 1092 A HN 0.633 nan 8.150 nan 0.000 0.459 1093 E N -1.201 119.003 120.200 0.007 0.000 2.153 1093 E HA -0.099 4.252 4.350 0.000 0.000 0.194 1093 E C 1.685 178.291 176.600 0.010 0.000 0.988 1093 E CA 1.321 57.725 56.400 0.007 0.000 0.811 1093 E CB 0.012 29.713 29.700 0.001 0.000 0.746 1093 E HN 0.450 nan 8.360 nan 0.000 0.466 1094 V N -0.576 119.346 119.914 0.014 0.000 3.484 1094 V HA 0.330 4.450 4.120 0.000 0.000 0.252 1094 V C 0.104 176.223 176.094 0.042 0.000 1.282 1094 V CA 0.389 62.702 62.300 0.022 0.000 1.104 1094 V CB 0.867 32.701 31.823 0.018 0.000 0.868 1094 V HN 0.106 nan 8.190 nan 0.000 0.457 1095 A N 0.544 123.393 122.820 0.049 0.000 2.362 1095 A HA 0.309 4.629 4.320 0.000 0.000 0.276 1095 A C 0.791 178.408 177.584 0.056 0.000 1.153 1095 A CA 0.150 52.225 52.037 0.063 0.000 0.813 1095 A CB 0.045 19.086 19.000 0.069 0.000 1.081 1095 A HN 0.515 nan 8.150 nan 0.000 0.507 1096 D N 1.581 122.018 120.400 0.062 0.000 2.194 1096 D HA 0.053 4.693 4.640 0.000 0.000 0.204 1096 D C 0.148 176.487 176.300 0.065 0.000 0.964 1096 D CA 1.416 55.453 54.000 0.061 0.000 0.846 1096 D CB 0.266 41.106 40.800 0.065 0.000 0.962 1096 D HN 0.572 nan 8.370 nan 0.000 0.490 1097 I N 1.578 122.182 120.570 0.057 0.000 2.447 1097 I HA 0.274 4.444 4.170 0.000 0.000 0.287 1097 I C -0.426 175.718 176.117 0.044 0.000 1.023 1097 I CA -0.606 60.725 61.300 0.053 0.000 1.083 1097 I CB 2.662 40.663 38.000 0.002 0.000 1.245 1097 I HN -0.305 nan 8.210 nan 0.000 0.434 1098 I N 5.699 126.296 120.570 0.044 0.000 2.325 1098 I HA 0.229 4.399 4.170 0.000 0.000 0.291 1098 I C 0.137 176.258 176.117 0.006 0.000 1.019 1098 I CA -0.286 61.029 61.300 0.024 0.000 1.302 1098 I CB 1.306 39.316 38.000 0.017 0.000 1.401 1098 I HN 0.601 nan 8.210 nan 0.000 0.485 1099 Q N 6.394 126.183 119.800 -0.018 0.000 2.243 1099 Q HA 0.417 4.758 4.340 0.000 0.000 0.252 1099 Q C -1.118 174.826 176.000 -0.094 0.000 0.909 1099 Q CA -0.685 55.089 55.803 -0.048 0.000 0.922 1099 Q CB 1.409 30.124 28.738 -0.037 0.000 1.215 1099 Q HN 0.482 nan 8.270 nan 0.000 0.427 1100 I N 6.415 126.930 120.570 -0.092 0.000 2.330 1100 I HA 0.345 4.515 4.170 0.000 0.000 0.289 1100 I C -2.194 173.847 176.117 -0.126 0.000 1.001 1100 I CA -2.633 58.608 61.300 -0.099 0.000 1.193 1100 I CB 0.953 38.919 38.000 -0.057 0.000 1.345 1100 I HN 0.530 nan 8.210 nan 0.000 0.461 1101 P HA 0.045 nan 4.420 nan 0.000 0.267 1101 P C 0.665 177.877 177.300 -0.148 0.000 1.200 1101 P CA 0.138 63.148 63.100 -0.150 0.000 0.772 1101 P CB 0.887 32.553 31.700 -0.057 0.000 0.855 1102 A N 2.583 125.236 122.820 -0.279 0.000 1.892 1102 A HA -0.225 4.095 4.320 0.000 0.000 0.218 1102 A C 1.651 179.229 177.584 -0.009 0.000 1.188 1102 A CA 1.808 53.684 52.037 -0.267 0.000 0.631 1102 A CB -1.611 17.125 19.000 -0.440 0.000 0.822 1102 A HN 0.512 nan 8.150 nan 0.000 0.447 1103 F N -0.388 119.596 119.950 0.058 0.000 2.451 1103 F HA 0.053 4.580 4.527 0.000 0.000 0.299 1103 F C 1.568 177.485 175.800 0.196 0.000 1.101 1103 F CA 0.384 58.512 58.000 0.213 0.000 1.436 1103 F CB -0.494 38.579 39.000 0.122 0.000 1.074 1103 F HN 0.099 nan 8.300 nan 0.000 0.553 1104 L N -0.523 120.862 121.223 0.270 0.000 2.769 1104 L HA 0.096 4.436 4.340 0.000 0.000 0.240 1104 L C 1.907 178.849 176.870 0.121 0.000 1.163 1104 L CA -0.063 54.879 54.840 0.170 0.000 0.962 1104 L CB -0.657 41.466 42.059 0.107 0.000 1.258 1104 L HN 0.233 nan 8.230 nan 0.000 0.513 1105 C N -1.375 118.004 119.300 0.132 0.000 2.430 1105 C HA -0.006 4.454 4.460 0.000 0.000 0.288 1105 C C 2.233 177.274 174.990 0.085 0.000 1.448 1105 C CA -0.004 59.051 59.018 0.062 0.000 1.784 1105 C CB -0.896 26.834 27.740 -0.017 0.000 1.776 1105 C HN 0.469 nan 8.230 nan 0.000 0.547 1106 R N -0.138 120.447 120.500 0.143 0.000 2.397 1106 R HA 0.141 4.481 4.340 0.000 0.000 0.241 1106 R C 0.155 176.485 176.300 0.049 0.000 0.914 1106 R CA 0.026 56.184 56.100 0.097 0.000 1.071 1106 R CB -0.049 30.328 30.300 0.129 0.000 1.116 1106 R HN 0.563 nan 8.270 nan 0.000 0.524 1107 Q N 1.353 121.185 119.800 0.053 0.000 2.381 1107 Q HA 0.062 4.402 4.340 0.000 0.000 0.243 1107 Q C 0.803 176.816 176.000 0.021 0.000 1.154 1107 Q CA 0.314 56.137 55.803 0.034 0.000 0.899 1107 Q CB 0.854 29.618 28.738 0.044 0.000 1.396 1107 Q HN 0.055 nan 8.270 nan 0.000 0.485 1108 T N 1.617 116.175 114.554 0.007 0.000 2.624 1108 T HA -0.192 4.158 4.350 0.000 0.000 0.268 1108 T C 0.914 175.623 174.700 0.015 0.000 1.041 1108 T CA 1.815 63.913 62.100 -0.003 0.000 1.159 1108 T CB 0.068 68.921 68.868 -0.025 0.000 0.863 1108 T HN 0.493 nan 8.240 nan 0.000 0.434 1109 D N 0.612 121.026 120.400 0.023 0.000 2.178 1109 D HA -0.024 4.617 4.640 0.000 0.000 0.201 1109 D C 2.028 178.349 176.300 0.035 0.000 0.980 1109 D CA 0.510 54.532 54.000 0.037 0.000 0.842 1109 D CB -0.387 40.440 40.800 0.044 0.000 0.948 1109 D HN 0.202 nan 8.370 nan 0.000 0.472 1110 L N 0.470 121.709 121.223 0.027 0.000 2.056 1110 L HA -0.063 4.277 4.340 0.000 0.000 0.207 1110 L C 2.197 179.073 176.870 0.009 0.000 1.078 1110 L CA 1.172 56.019 54.840 0.012 0.000 0.749 1110 L CB -0.359 41.704 42.059 0.006 0.000 0.901 1110 L HN -0.026 nan 8.230 nan 0.000 0.433 1111 L N -1.677 119.556 121.223 0.016 0.000 2.056 1111 L HA -0.215 4.125 4.340 0.000 0.000 0.207 1111 L C 2.374 179.266 176.870 0.037 0.000 1.078 1111 L CA 0.619 55.471 54.840 0.020 0.000 0.749 1111 L CB -0.623 41.448 42.059 0.019 0.000 0.901 1111 L HN 0.253 nan 8.230 nan 0.000 0.433 1112 L N -0.080 121.172 121.223 0.048 0.000 2.046 1112 L HA -0.146 4.194 4.340 0.000 0.000 0.208 1112 L C 2.755 179.658 176.870 0.055 0.000 1.077 1112 L CA 2.008 56.891 54.840 0.071 0.000 0.747 1112 L CB -1.330 40.782 42.059 0.088 0.000 0.896 1112 L HN 0.182 nan 8.230 nan 0.000 0.432 1113 A N -0.897 121.948 122.820 0.042 0.000 1.902 1113 A HA -0.141 4.180 4.320 0.000 0.000 0.217 1113 A C 2.473 180.070 177.584 0.022 0.000 1.181 1113 A CA 1.807 53.864 52.037 0.033 0.000 0.623 1113 A CB -0.800 18.215 19.000 0.025 0.000 0.818 1113 A HN 0.403 nan 8.150 nan 0.000 0.443 1114 A N -0.212 122.617 122.820 0.016 0.000 1.873 1114 A HA 0.225 4.545 4.320 0.000 0.000 0.215 1114 A C 2.512 180.112 177.584 0.026 0.000 1.186 1114 A CA 1.918 53.963 52.037 0.013 0.000 0.616 1114 A CB -1.034 17.970 19.000 0.006 0.000 0.823 1114 A HN 1.047 nan 8.150 nan 0.000 0.442 1115 A N 1.053 123.894 122.820 0.035 0.000 1.933 1115 A HA -0.191 4.129 4.320 0.000 0.000 0.218 1115 A C 2.046 179.649 177.584 0.032 0.000 1.175 1115 A CA 1.937 53.998 52.037 0.039 0.000 0.628 1115 A CB -0.559 18.473 19.000 0.053 0.000 0.814 1115 A HN 0.711 nan 8.150 nan 0.000 0.444 1116 K N 0.095 120.514 120.400 0.032 0.000 2.504 1116 K HA -0.063 4.257 4.320 0.000 0.000 0.195 1116 K C 1.407 178.020 176.600 0.022 0.000 1.036 1116 K CA 1.523 57.825 56.287 0.024 0.000 0.984 1116 K CB -0.669 31.847 32.500 0.028 0.000 0.788 1116 K HN 0.474 nan 8.250 nan 0.000 0.488 1117 T N -2.934 111.634 114.554 0.024 0.000 3.023 1117 T HA 0.127 4.477 4.350 0.000 0.000 0.266 1117 T C 1.644 176.357 174.700 0.023 0.000 1.093 1117 T CA 0.665 62.778 62.100 0.022 0.000 1.129 1117 T CB -0.227 68.654 68.868 0.022 0.000 0.899 1117 T HN 0.493 nan 8.240 nan 0.000 0.491 1118 G N 1.328 110.142 108.800 0.024 0.000 2.176 1118 G HA2 -0.214 3.746 3.960 0.000 0.000 0.253 1118 G HA3 -0.214 3.746 3.960 0.000 0.000 0.253 1118 G C 0.258 175.177 174.900 0.032 0.000 0.979 1118 G CA -0.143 44.971 45.100 0.024 0.000 0.641 1118 G HN 0.615 nan 8.290 nan 0.000 0.530 1119 R N 0.572 121.094 120.500 0.037 0.000 2.543 1119 R HA 0.748 5.088 4.340 0.000 0.000 0.268 1119 R C 0.849 177.187 176.300 0.063 0.000 1.067 1119 R CA 0.155 56.284 56.100 0.049 0.000 1.142 1119 R CB 0.402 30.730 30.300 0.046 0.000 1.110 1119 R HN 0.662 nan 8.270 nan 0.000 0.549 1120 A N 0.915 123.789 122.820 0.090 0.000 2.386 1120 A HA 0.395 4.715 4.320 0.000 0.000 0.248 1120 A C -0.292 177.371 177.584 0.132 0.000 1.082 1120 A CA -0.292 51.827 52.037 0.137 0.000 0.789 1120 A CB 0.524 19.666 19.000 0.236 0.000 1.025 1120 A HN 0.340 nan 8.150 nan 0.000 0.490 1121 V N 2.222 122.229 119.914 0.155 0.000 2.588 1121 V HA 0.386 4.506 4.120 0.000 0.000 0.304 1121 V C -0.563 175.641 176.094 0.183 0.000 1.042 1121 V CA -0.795 61.578 62.300 0.121 0.000 0.877 1121 V CB 1.832 33.697 31.823 0.071 0.000 0.996 1121 V HN 0.940 nan 8.190 nan 0.000 0.425 1122 N N 3.653 122.423 118.700 0.118 0.000 2.443 1122 N HA 0.500 5.240 4.740 0.000 0.000 0.269 1122 N C -1.196 174.319 175.510 0.009 0.000 0.985 1122 N CA -0.280 52.831 53.050 0.101 0.000 0.921 1122 N CB 1.883 40.370 38.487 -0.001 0.000 1.195 1122 N HN 0.376 nan 8.380 nan 0.000 0.492 1123 V N 4.179 124.097 119.914 0.007 0.000 2.370 1123 V HA 0.351 4.471 4.120 0.000 0.000 0.279 1123 V C 0.267 176.298 176.094 -0.106 0.000 1.029 1123 V CA -0.846 61.426 62.300 -0.047 0.000 0.870 1123 V CB 1.044 32.853 31.823 -0.024 0.000 0.984 1123 V HN 0.482 nan 8.190 nan 0.000 0.451 1124 K N 3.877 124.172 120.400 -0.175 0.000 2.379 1124 K HA 0.166 4.486 4.320 0.000 0.000 0.284 1124 K C 0.103 176.564 176.600 -0.231 0.000 1.044 1124 K CA -0.178 55.955 56.287 -0.257 0.000 0.974 1124 K CB 0.684 32.973 32.500 -0.351 0.000 0.962 1124 K HN 0.626 nan 8.250 nan 0.000 0.474 1125 K N 1.770 122.031 120.400 -0.231 0.000 2.412 1125 K HA 0.081 4.401 4.320 0.000 0.000 0.284 1125 K C 0.316 176.699 176.600 -0.361 0.000 1.046 1125 K CA -0.108 56.031 56.287 -0.248 0.000 0.999 1125 K CB 0.379 32.756 32.500 -0.205 0.000 0.941 1125 K HN 0.696 nan 8.250 nan 0.000 0.474 1126 G N 3.220 111.712 108.800 -0.512 0.000 2.474 1126 G HA2 -0.106 3.854 3.960 0.000 0.000 0.233 1126 G HA3 -0.106 3.854 3.960 0.000 0.000 0.233 1126 G C 0.186 174.605 174.900 -0.802 0.000 1.278 1126 G CA -0.387 44.172 45.100 -0.902 0.000 0.861 1126 G HN 0.817 nan 8.290 nan 0.000 0.567 1127 Q N 0.590 120.087 119.800 -0.505 0.000 2.437 1127 Q HA -0.033 4.307 4.340 0.000 0.000 0.210 1127 Q C 1.607 177.544 176.000 -0.105 0.000 0.972 1127 Q CA 1.330 57.024 55.803 -0.182 0.000 0.903 1127 Q CB -0.158 28.622 28.738 0.070 0.000 0.967 1127 Q HN 0.827 nan 8.270 nan 0.000 0.486 1128 F N -3.035 116.928 119.950 0.021 0.000 2.721 1128 F HA 0.350 4.877 4.527 -0.000 0.000 0.301 1128 F C 0.244 176.022 175.800 -0.037 0.000 1.096 1128 F CA -0.840 57.160 58.000 0.001 0.000 1.308 1128 F CB 0.129 39.136 39.000 0.012 0.000 1.086 1128 F HN -0.127 nan 8.300 nan 0.000 0.587 1129 L N 1.974 123.010 121.223 -0.312 0.000 2.312 1129 L HA 0.719 5.060 4.340 0.000 0.000 0.281 1129 L C 0.254 176.968 176.870 -0.261 0.000 1.070 1129 L CA -1.187 53.525 54.840 -0.214 0.000 0.805 1129 L CB 1.054 42.924 42.059 -0.314 0.000 1.174 1129 L HN 0.217 nan 8.230 nan 0.000 0.434 1130 A N 5.812 128.437 122.820 -0.325 0.000 2.302 1130 A HA 0.572 4.892 4.320 0.000 0.000 0.285 1130 A C -1.813 175.344 177.584 -0.710 0.000 1.105 1130 A CA -1.125 50.518 52.037 -0.657 0.000 0.816 1130 A CB -0.046 18.386 19.000 -0.947 0.000 1.067 1130 A HN 0.736 nan 8.150 nan 0.000 0.489 1131 P HA -0.188 nan 4.420 nan 0.000 0.215 1131 P C 0.976 178.268 177.300 -0.014 0.000 1.157 1131 P CA 2.168 65.072 63.100 -0.327 0.000 0.874 1131 P CB -0.151 31.410 31.700 -0.232 0.000 0.790 1132 W N -0.454 120.985 121.300 0.230 0.000 2.525 1132 W HA 0.014 4.674 4.660 0.001 0.000 0.259 1132 W C 0.881 177.438 176.519 0.063 0.000 1.253 1132 W CA 0.535 58.059 57.345 0.299 0.000 1.262 1132 W CB -1.794 27.794 29.460 0.213 0.000 1.122 1132 W HN -0.112 nan 8.180 nan 0.000 0.607 1133 D N 0.896 121.265 120.400 -0.053 0.000 2.348 1133 D HA -0.120 4.520 4.640 0.000 0.000 0.216 1133 D C 2.081 178.317 176.300 -0.106 0.000 0.970 1133 D CA 1.923 55.895 54.000 -0.047 0.000 0.889 1133 D CB -0.490 40.262 40.800 -0.079 0.000 0.912 1133 D HN 0.394 nan 8.370 nan 0.000 0.524 1134 T N -2.041 112.466 114.554 -0.079 0.000 3.085 1134 T HA -0.016 4.334 4.350 0.000 0.000 0.263 1134 T C 1.692 176.143 174.700 -0.415 0.000 1.127 1134 T CA 0.326 62.372 62.100 -0.091 0.000 1.103 1134 T CB 0.226 69.181 68.868 0.145 0.000 0.921 1134 T HN 0.046 nan 8.240 nan 0.000 0.510 1135 K N 1.410 121.263 120.400 -0.912 0.000 2.063 1135 K HA -0.131 4.189 4.320 0.000 0.000 0.208 1135 K C 1.918 178.154 176.600 -0.607 0.000 1.048 1135 K CA 1.436 56.866 56.287 -1.429 0.000 0.928 1135 K CB -0.183 31.397 32.500 -1.533 0.000 0.713 1135 K HN 0.218 nan 8.250 nan 0.000 0.442 1136 N N 0.443 118.920 118.700 -0.372 0.000 2.381 1136 N HA -0.106 4.634 4.740 0.000 0.000 0.182 1136 N C 1.704 177.121 175.510 -0.154 0.000 1.025 1136 N CA 0.749 53.673 53.050 -0.210 0.000 0.888 1136 N CB -0.025 38.377 38.487 -0.142 0.000 0.965 1136 N HN 0.026 nan 8.380 nan 0.000 0.438 1137 V N 0.513 120.336 119.914 -0.151 0.000 2.307 1137 V HA -0.145 3.975 4.120 0.000 0.000 0.245 1137 V C 2.390 178.447 176.094 -0.062 0.000 1.045 1137 V CA 1.100 63.351 62.300 -0.082 0.000 1.024 1137 V CB -0.430 31.358 31.823 -0.058 0.000 0.651 1137 V HN 0.039 nan 8.190 nan 0.000 0.449 1138 V N -0.072 119.789 119.914 -0.088 0.000 2.343 1138 V HA -0.276 3.844 4.120 0.000 0.000 0.247 1138 V C 2.443 178.525 176.094 -0.021 0.000 1.051 1138 V CA 2.234 64.517 62.300 -0.028 0.000 1.036 1138 V CB -0.596 31.229 31.823 0.003 0.000 0.654 1138 V HN 0.655 nan 8.190 nan 0.000 0.451 1139 E N 0.321 120.480 120.200 -0.067 0.000 2.085 1139 E HA -0.266 4.084 4.350 0.000 0.000 0.194 1139 E C 2.285 178.901 176.600 0.026 0.000 0.994 1139 E CA 1.416 57.802 56.400 -0.023 0.000 0.801 1139 E CB -0.026 29.633 29.700 -0.068 0.000 0.743 1139 E HN 0.577 nan 8.360 nan 0.000 0.453 1140 K N 0.164 120.554 120.400 -0.017 0.000 2.057 1140 K HA -0.137 4.183 4.320 0.000 0.000 0.207 1140 K C 2.324 178.980 176.600 0.094 0.000 1.049 1140 K CA 1.174 57.459 56.287 -0.003 0.000 0.931 1140 K CB -0.131 32.344 32.500 -0.041 0.000 0.714 1140 K HN 0.211 nan 8.250 nan 0.000 0.440 1141 L N 1.096 122.357 121.223 0.062 0.000 2.046 1141 L HA -0.203 4.137 4.340 0.000 0.000 0.208 1141 L C 2.344 179.268 176.870 0.089 0.000 1.077 1141 L CA 1.389 56.272 54.840 0.071 0.000 0.747 1141 L CB -0.318 41.768 42.059 0.045 0.000 0.896 1141 L HN 0.147 nan 8.230 nan 0.000 0.432 1142 K N -0.547 119.905 120.400 0.087 0.000 2.097 1142 K HA -0.211 4.109 4.320 0.000 0.000 0.206 1142 K C 2.077 178.740 176.600 0.105 0.000 1.049 1142 K CA 1.513 57.846 56.287 0.077 0.000 0.933 1142 K CB -0.277 32.263 32.500 0.066 0.000 0.717 1142 K HN 0.128 nan 8.250 nan 0.000 0.442 1143 F N 1.159 121.105 119.950 -0.006 0.000 2.171 1143 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 1143 F C 1.847 177.646 175.800 -0.000 0.000 1.090 1143 F CA 1.565 59.562 58.000 -0.004 0.000 1.293 1143 F CB -0.188 38.807 39.000 -0.008 0.000 1.013 1143 F HN -0.023 nan 8.300 nan 0.000 0.486 1144 G N -1.152 107.783 108.800 0.225 0.000 2.920 1144 G HA2 0.289 4.249 3.960 0.000 0.000 0.208 1144 G HA3 0.289 4.249 3.960 0.000 0.000 0.208 1144 G C 1.247 176.164 174.900 0.029 0.000 1.159 1144 G CA 0.340 45.516 45.100 0.126 0.000 0.784 1144 G HN 0.921 nan 8.290 nan 0.000 0.535 1145 G N -1.442 107.361 108.800 0.004 0.000 2.179 1145 G HA2 0.129 4.089 3.960 0.000 0.000 0.220 1145 G HA3 0.129 4.089 3.960 0.000 0.000 0.220 1145 G C 0.495 175.401 174.900 0.010 0.000 0.990 1145 G CA 0.091 45.186 45.100 -0.009 0.000 0.646 1145 G HN 1.293 nan 8.290 nan 0.000 0.517 1146 A N -0.060 122.776 122.820 0.026 0.000 2.450 1146 A HA 0.685 5.005 4.320 0.000 0.000 0.255 1146 A C 1.061 178.654 177.584 0.014 0.000 1.096 1146 A CA 1.118 53.170 52.037 0.025 0.000 0.778 1146 A CB 0.347 19.367 19.000 0.034 0.000 1.031 1146 A HN 0.419 nan 8.150 nan 0.000 0.494 1147 K N 0.564 120.969 120.400 0.008 0.000 2.391 1147 K HA 0.125 4.445 4.320 0.000 0.000 0.197 1147 K C 0.190 176.775 176.600 -0.025 0.000 1.087 1147 K CA 0.395 56.679 56.287 -0.004 0.000 1.012 1147 K CB 0.738 33.238 32.500 0.001 0.000 0.925 1147 K HN 0.797 nan 8.250 nan 0.000 0.547 1148 E N 1.802 121.986 120.200 -0.026 0.000 2.235 1148 E HA 0.302 4.652 4.350 0.000 0.000 0.252 1148 E C -1.360 175.176 176.600 -0.106 0.000 0.886 1148 E CA -0.309 56.039 56.400 -0.087 0.000 0.767 1148 E CB 0.775 30.467 29.700 -0.014 0.000 1.205 1148 E HN 0.043 nan 8.360 nan 0.000 0.421 1149 I N 4.226 124.666 120.570 -0.217 0.000 2.509 1149 I HA 0.399 4.569 4.170 0.000 0.000 0.293 1149 I C -1.122 174.824 176.117 -0.285 0.000 1.020 1149 I CA -0.899 60.321 61.300 -0.133 0.000 1.088 1149 I CB 1.293 39.274 38.000 -0.031 0.000 1.267 1149 I HN 0.480 nan 8.210 nan 0.000 0.430 1150 Y N 5.389 125.696 120.300 0.011 0.000 2.485 1150 Y HA 0.673 5.223 4.550 0.000 0.000 0.345 1150 Y C -0.529 175.367 175.900 -0.006 0.000 0.998 1150 Y CA -0.860 57.238 58.100 -0.002 0.000 1.059 1150 Y CB 1.860 40.307 38.460 -0.021 0.000 1.234 1150 Y HN 0.264 nan 8.280 nan 0.000 0.461 1151 L N 2.336 123.650 121.223 0.152 0.000 2.356 1151 L HA 0.574 4.914 4.340 0.000 0.000 0.277 1151 L C -0.700 176.184 176.870 0.022 0.000 0.996 1151 L CA -0.546 54.336 54.840 0.070 0.000 0.822 1151 L CB 2.093 44.206 42.059 0.089 0.000 1.256 1151 L HN 0.649 nan 8.230 nan 0.000 0.413 1152 T N 1.333 115.853 114.554 -0.057 0.000 2.758 1152 T HA 0.221 4.572 4.350 0.000 0.000 0.285 1152 T C -0.318 174.289 174.700 -0.155 0.000 0.981 1152 T CA -0.427 61.599 62.100 -0.124 0.000 0.965 1152 T CB 1.470 70.189 68.868 -0.248 0.000 0.927 1152 T HN 0.414 nan 8.240 nan 0.000 0.448 1153 E N 2.826 122.967 120.200 -0.099 0.000 2.223 1153 E HA 0.276 4.626 4.350 0.000 0.000 0.282 1153 E C 0.415 176.912 176.600 -0.172 0.000 1.046 1153 E CA -0.513 55.829 56.400 -0.096 0.000 0.857 1153 E CB 0.439 30.149 29.700 0.018 0.000 1.055 1153 E HN 0.600 nan 8.360 nan 0.000 0.409 1154 R N 3.088 123.462 120.500 -0.209 0.000 2.615 1154 R HA 0.500 4.840 4.340 0.000 0.000 0.448 1154 R C 0.112 176.318 176.300 -0.158 0.000 1.009 1154 R CA -0.218 55.744 56.100 -0.231 0.000 1.111 1154 R CB 0.060 30.168 30.300 -0.320 0.000 1.461 1154 R HN 0.664 nan 8.270 nan 0.000 0.587 1155 G N -0.009 108.706 108.800 -0.141 0.000 2.690 1155 G HA2 -0.035 3.926 3.960 0.000 0.000 0.686 1155 G HA3 -0.035 3.926 3.960 0.000 0.000 0.686 1155 G C -0.862 173.965 174.900 -0.120 0.000 1.277 1155 G CA -0.444 44.585 45.100 -0.119 0.000 0.799 1155 G HN 0.210 nan 8.290 nan 0.000 0.613 1156 T N 0.883 115.383 114.554 -0.090 0.000 2.893 1156 T HA 0.650 5.000 4.350 0.000 0.000 0.291 1156 T C 0.433 175.155 174.700 0.037 0.000 1.028 1156 T CA -0.034 62.032 62.100 -0.057 0.000 0.995 1156 T CB 1.698 70.517 68.868 -0.082 0.000 1.051 1156 T HN 0.886 nan 8.240 nan 0.000 0.470 1157 T N 3.003 117.600 114.554 0.071 0.000 2.822 1157 T HA 0.144 4.494 4.350 0.000 0.000 0.288 1157 T C -0.731 174.073 174.700 0.173 0.000 0.991 1157 T CA 0.533 62.706 62.100 0.122 0.000 1.176 1157 T CB -0.482 68.459 68.868 0.121 0.000 0.951 1157 T HN 0.417 nan 8.240 nan 0.000 0.526 1158 F N 4.039 123.978 119.950 -0.018 0.000 2.691 1158 F HA 0.523 5.050 4.527 -0.000 0.000 0.371 1158 F C 0.704 176.468 175.800 -0.059 0.000 1.159 1158 F CA 0.051 58.027 58.000 -0.041 0.000 1.174 1158 F CB -0.103 38.875 39.000 -0.036 0.000 1.419 1158 F HN 0.926 nan 8.300 nan 0.000 0.514 1159 G N 2.778 111.362 108.800 -0.359 0.000 2.645 1159 G HA2 -0.282 3.678 3.960 0.000 0.000 0.239 1159 G HA3 -0.282 3.678 3.960 0.000 0.000 0.239 1159 G C -1.370 173.371 174.900 -0.265 0.000 1.331 1159 G CA -0.440 44.382 45.100 -0.463 0.000 0.890 1159 G HN 0.484 nan 8.290 nan 0.000 0.572 1160 Y N 1.622 121.894 120.300 -0.048 0.000 2.310 1160 Y HA 0.476 5.026 4.550 0.000 0.000 0.326 1160 Y C 1.438 177.352 175.900 0.023 0.000 1.151 1160 Y CA -0.498 57.600 58.100 -0.004 0.000 1.195 1160 Y CB 0.997 39.452 38.460 -0.009 0.000 1.210 1160 Y HN 0.652 nan 8.280 nan 0.000 0.483 1161 N N 1.878 120.712 118.700 0.223 0.000 2.727 1161 N HA -0.318 4.422 4.740 0.000 0.000 0.249 1161 N C -0.800 174.793 175.510 0.138 0.000 1.048 1161 N CA 1.013 54.155 53.050 0.153 0.000 0.714 1161 N CB -1.119 37.443 38.487 0.125 0.000 0.959 1161 N HN 0.899 nan 8.380 nan 0.000 0.544 1162 N N -0.413 118.375 118.700 0.147 0.000 2.504 1162 N HA 0.531 5.271 4.740 0.000 0.000 0.268 1162 N C -1.542 174.071 175.510 0.172 0.000 1.184 1162 N CA -0.541 52.603 53.050 0.157 0.000 0.875 1162 N CB 1.551 40.150 38.487 0.186 0.000 1.630 1162 N HN -0.012 nan 8.380 nan 0.000 0.486 1163 L N 1.842 123.146 121.223 0.135 0.000 2.370 1163 L HA 0.713 5.053 4.340 0.000 0.000 0.266 1163 L C -0.722 176.153 176.870 0.008 0.000 1.002 1163 L CA -1.004 53.889 54.840 0.089 0.000 0.818 1163 L CB 2.063 44.149 42.059 0.044 0.000 1.325 1163 L HN 0.277 nan 8.230 nan 0.000 0.418 1164 V N 2.428 122.293 119.914 -0.082 0.000 2.823 1164 V HA 0.578 4.698 4.120 0.000 0.000 0.312 1164 V C -0.867 175.090 176.094 -0.229 0.000 1.072 1164 V CA -0.505 61.637 62.300 -0.264 0.000 0.937 1164 V CB 2.606 34.052 31.823 -0.628 0.000 1.013 1164 V HN 0.412 nan 8.190 nan 0.000 0.430 1165 V N 4.902 124.655 119.914 -0.268 0.000 2.328 1165 V HA 0.384 4.504 4.120 0.000 0.000 0.278 1165 V C -0.391 175.422 176.094 -0.468 0.000 1.021 1165 V CA -0.467 61.591 62.300 -0.402 0.000 0.838 1165 V CB 1.393 32.877 31.823 -0.564 0.000 0.999 1165 V HN 0.916 nan 8.190 nan 0.000 0.447 1166 D N 4.058 124.233 120.400 -0.375 0.000 2.441 1166 D HA 0.245 4.885 4.640 0.000 0.000 0.221 1166 D C 0.711 176.855 176.300 -0.261 0.000 1.156 1166 D CA -0.357 53.501 54.000 -0.236 0.000 0.896 1166 D CB 0.565 41.270 40.800 -0.158 0.000 1.028 1166 D HN 0.401 nan 8.370 nan 0.000 0.509 1167 F N 1.920 121.818 119.950 -0.088 0.000 2.583 1167 F HA -0.017 4.510 4.527 0.000 0.000 0.297 1167 F C 2.241 178.001 175.800 -0.067 0.000 1.131 1167 F CA 0.446 58.390 58.000 -0.093 0.000 1.467 1167 F CB 0.038 38.967 39.000 -0.119 0.000 1.097 1167 F HN 0.277 nan 8.300 nan 0.000 0.586 1168 R N -0.196 120.348 120.500 0.073 0.000 2.189 1168 R HA -0.133 4.207 4.340 0.000 0.000 0.223 1168 R C 2.473 178.788 176.300 0.025 0.000 1.092 1168 R CA 1.249 57.385 56.100 0.059 0.000 0.989 1168 R CB -0.519 29.826 30.300 0.075 0.000 0.876 1168 R HN 0.353 nan 8.270 nan 0.000 0.457 1169 S N 0.652 116.335 115.700 -0.030 0.000 2.399 1169 S HA -0.121 4.350 4.470 0.000 0.000 0.231 1169 S C 1.857 176.427 174.600 -0.050 0.000 1.022 1169 S CA 0.761 58.925 58.200 -0.060 0.000 0.983 1169 S CB -0.158 62.969 63.200 -0.122 0.000 0.803 1169 S HN 0.066 nan 8.310 nan 0.000 0.480 1170 L N 2.823 124.030 121.223 -0.026 0.000 1.970 1170 L HA 0.024 4.364 4.340 0.000 0.000 0.212 1170 L C -0.321 176.502 176.870 -0.078 0.000 1.071 1170 L CA 2.032 56.855 54.840 -0.029 0.000 0.751 1170 L CB -1.660 40.412 42.059 0.021 0.000 0.889 1170 L HN 0.286 nan 8.230 nan 0.000 0.432 1171 P HA -0.138 nan 4.420 nan 0.000 0.219 1171 P C 2.058 179.263 177.300 -0.159 0.000 1.150 1171 P CA 1.535 64.576 63.100 -0.099 0.000 0.814 1171 P CB 0.107 31.775 31.700 -0.052 0.000 0.787 1172 I N -0.588 119.905 120.570 -0.127 0.000 2.163 1172 I HA -0.203 3.967 4.170 0.000 0.000 0.240 1172 I C 2.754 178.564 176.117 -0.512 0.000 1.081 1172 I CA 1.554 62.743 61.300 -0.184 0.000 1.353 1172 I CB -0.618 37.409 38.000 0.045 0.000 1.054 1172 I HN -0.166 nan 8.210 nan 0.000 0.407 1173 M N 0.089 119.479 119.600 -0.350 0.000 2.296 1173 M HA -0.166 4.314 4.480 0.000 0.000 0.265 1173 M C 2.129 178.045 176.300 -0.639 0.000 1.064 1173 M CA 1.177 56.202 55.300 -0.458 0.000 1.109 1173 M CB -0.387 32.169 32.600 -0.073 0.000 1.396 1173 M HN -0.002 nan 8.290 nan 0.000 0.430 1174 K N 1.147 121.296 120.400 -0.418 0.000 2.360 1174 K HA -0.138 4.182 4.320 0.000 0.000 0.201 1174 K C 1.645 178.014 176.600 -0.384 0.000 1.046 1174 K CA 1.408 57.511 56.287 -0.308 0.000 0.945 1174 K CB -0.190 32.189 32.500 -0.201 0.000 0.750 1174 K HN 0.412 nan 8.250 nan 0.000 0.464 1175 Q N -1.276 118.128 119.800 -0.659 0.000 2.226 1175 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 1175 Q C 0.605 176.436 176.000 -0.280 0.000 0.975 1175 Q CA 1.707 57.186 55.803 -0.540 0.000 0.866 1175 Q CB -0.053 28.221 28.738 -0.774 0.000 0.915 1175 Q HN 0.660 nan 8.270 nan 0.000 0.440 1176 W N -2.719 118.583 121.300 0.003 0.000 2.324 1176 W HA 0.701 5.360 4.660 -0.000 0.000 0.316 1176 W C -0.142 176.361 176.519 -0.026 0.000 0.927 1176 W CA -0.171 57.171 57.345 -0.005 0.000 1.438 1176 W CB 0.248 29.713 29.460 0.007 0.000 1.085 1176 W HN -0.111 nan 8.180 nan 0.000 0.532 1177 A N 0.668 123.517 122.820 0.049 0.000 2.586 1177 A HA 0.606 4.926 4.320 0.000 0.000 0.290 1177 A C -1.082 176.465 177.584 -0.061 0.000 1.086 1177 A CA -1.249 50.803 52.037 0.024 0.000 0.665 1177 A CB 0.921 19.992 19.000 0.119 0.000 1.279 1177 A HN 0.020 nan 8.150 nan 0.000 0.423 1178 K N 0.251 120.582 120.400 -0.115 0.000 2.270 1178 K HA 0.521 4.841 4.320 0.000 0.000 0.276 1178 K C -0.843 175.780 176.600 0.038 0.000 1.023 1178 K CA -0.190 56.050 56.287 -0.079 0.000 0.955 1178 K CB 1.229 33.608 32.500 -0.201 0.000 0.975 1178 K HN 0.375 nan 8.250 nan 0.000 0.471 1179 V N 4.648 124.588 119.914 0.042 0.000 2.459 1179 V HA 0.362 4.482 4.120 0.000 0.000 0.295 1179 V C -0.278 175.854 176.094 0.064 0.000 1.029 1179 V CA -0.899 61.431 62.300 0.050 0.000 0.874 1179 V CB 1.404 33.226 31.823 -0.002 0.000 0.985 1179 V HN 0.578 nan 8.190 nan 0.000 0.438 1180 I N 4.147 124.753 120.570 0.061 0.000 2.530 1180 I HA 0.399 4.570 4.170 0.000 0.000 0.297 1180 I C -0.856 175.308 176.117 0.078 0.000 1.011 1180 I CA -0.875 60.443 61.300 0.030 0.000 1.107 1180 I CB 1.772 39.752 38.000 -0.033 0.000 1.285 1180 I HN 0.687 nan 8.210 nan 0.000 0.436 1181 Y N 4.739 125.045 120.300 0.010 0.000 2.331 1181 Y HA 0.339 4.890 4.550 0.000 0.000 0.338 1181 Y C -0.102 175.835 175.900 0.062 0.000 0.976 1181 Y CA -0.909 57.212 58.100 0.033 0.000 1.137 1181 Y CB 0.878 39.409 38.460 0.117 0.000 1.172 1181 Y HN 0.510 nan 8.280 nan 0.000 0.478 1182 D N 5.245 125.238 120.400 -0.678 0.000 2.422 1182 D HA 0.230 4.870 4.640 0.000 0.000 0.227 1182 D C 0.598 176.407 176.300 -0.818 0.000 1.190 1182 D CA 0.336 54.018 54.000 -0.531 0.000 0.905 1182 D CB 1.226 41.714 40.800 -0.520 0.000 1.034 1182 D HN 0.807 nan 8.370 nan 0.000 0.507 1183 A N 3.103 125.611 122.820 -0.519 0.000 2.119 1183 A HA -0.061 4.259 4.320 0.000 0.000 0.217 1183 A C 1.899 179.456 177.584 -0.045 0.000 1.153 1183 A CA 1.051 52.941 52.037 -0.245 0.000 0.692 1183 A CB 0.050 19.125 19.000 0.125 0.000 0.799 1183 A HN 0.553 nan 8.150 nan 0.000 0.458 1184 T N -1.132 113.402 114.554 -0.034 0.000 2.837 1184 T HA -0.003 4.348 4.350 0.000 0.000 0.248 1184 T C 1.704 176.322 174.700 -0.138 0.000 1.033 1184 T CA 1.537 63.593 62.100 -0.073 0.000 1.150 1184 T CB -0.418 68.381 68.868 -0.116 0.000 0.865 1184 T HN 0.673 nan 8.240 nan 0.000 0.425 1185 H N 1.011 120.049 119.070 -0.053 0.000 2.491 1185 H HA 0.156 4.712 4.556 0.000 0.000 0.290 1185 H C 2.449 177.728 175.328 -0.082 0.000 1.050 1185 H CA 1.023 57.021 56.048 -0.084 0.000 1.309 1185 H CB -0.113 29.550 29.762 -0.165 0.000 1.392 1185 H HN 0.173 nan 8.280 nan 0.000 0.554 1186 S N 0.110 115.807 115.700 -0.004 0.000 2.442 1186 S HA -0.099 4.371 4.470 0.000 0.000 0.236 1186 S C 1.911 176.547 174.600 0.059 0.000 1.007 1186 S CA 1.180 59.383 58.200 0.004 0.000 0.965 1186 S CB -0.082 63.127 63.200 0.016 0.000 0.773 1186 S HN 0.476 nan 8.310 nan 0.000 0.504 1187 V N 0.027 119.991 119.914 0.083 0.000 3.483 1187 V HA 0.254 4.374 4.120 0.000 0.000 0.301 1187 V C 0.477 176.638 176.094 0.111 0.000 1.389 1187 V CA -0.531 61.846 62.300 0.128 0.000 1.101 1187 V CB -0.730 31.217 31.823 0.206 0.000 0.971 1187 V HN 0.481 nan 8.190 nan 0.000 0.434 1188 Q N 1.471 121.316 119.800 0.074 0.000 2.354 1188 Q HA 0.493 4.833 4.340 0.000 0.000 0.244 1188 Q C -0.869 175.183 176.000 0.087 0.000 0.969 1188 Q CA -0.520 55.325 55.803 0.070 0.000 0.885 1188 Q CB 1.534 30.304 28.738 0.054 0.000 1.241 1188 Q HN 0.568 nan 8.270 nan 0.000 0.461 1189 L N 3.302 124.579 121.223 0.089 0.000 2.283 1189 L HA 0.397 4.737 4.340 0.000 0.000 0.281 1189 L C -2.198 174.730 176.870 0.097 0.000 1.033 1189 L CA -2.343 52.555 54.840 0.098 0.000 0.848 1189 L CB 1.126 43.243 42.059 0.097 0.000 1.226 1189 L HN 0.525 nan 8.230 nan 0.000 0.429 1190 P HA -0.017 nan 4.420 nan 0.000 0.260 1190 P C 1.018 178.382 177.300 0.107 0.000 1.172 1190 P CA 0.631 63.805 63.100 0.123 0.000 0.760 1190 P CB 0.667 32.458 31.700 0.151 0.000 0.773 1191 G N 2.585 111.442 108.800 0.095 0.000 2.200 1191 G HA2 -0.229 3.731 3.960 0.000 0.000 0.267 1191 G HA3 -0.229 3.731 3.960 0.000 0.000 0.267 1191 G C 0.741 175.677 174.900 0.061 0.000 0.993 1191 G CA 0.094 45.236 45.100 0.071 0.000 0.701 1191 G HN 0.872 nan 8.290 nan 0.000 0.524 1200 M N 1.739 121.418 119.600 0.132 0.000 2.006 1200 M HA 0.320 4.801 4.480 0.000 0.000 0.314 1200 M C 1.317 177.652 176.300 0.059 0.000 0.926 1200 M CA -0.699 54.668 55.300 0.113 0.000 0.906 1200 M CB 2.114 34.885 32.600 0.284 0.000 1.422 1200 M HN 0.702 nan 8.290 nan 0.000 0.397 1201 R N 2.278 122.773 120.500 -0.008 0.000 2.159 1201 R HA -0.149 4.191 4.340 0.000 0.000 0.237 1201 R C 1.796 178.064 176.300 -0.053 0.000 1.131 1201 R CA 1.995 58.088 56.100 -0.012 0.000 0.982 1201 R CB 0.190 30.475 30.300 -0.025 0.000 0.868 1201 R HN 0.723 nan 8.270 nan 0.000 0.453 1202 E N -0.239 119.833 120.200 -0.212 0.000 2.333 1202 E HA -0.199 4.151 4.350 0.000 0.000 0.198 1202 E C 0.955 177.362 176.600 -0.323 0.000 1.007 1202 E CA 1.086 57.290 56.400 -0.326 0.000 0.845 1202 E CB -0.241 29.137 29.700 -0.537 0.000 0.766 1202 E HN 0.520 nan 8.360 nan 0.000 0.507 1203 F N 0.430 120.433 119.950 0.088 0.000 2.721 1203 F HA 0.300 4.827 4.527 0.000 0.000 0.301 1203 F C 2.072 177.962 175.800 0.149 0.000 1.096 1203 F CA -0.494 57.568 58.000 0.103 0.000 1.308 1203 F CB 0.055 39.109 39.000 0.090 0.000 1.086 1203 F HN -0.140 nan 8.300 nan 0.000 0.587 1204 I N 0.106 120.843 120.570 0.277 0.000 2.099 1204 I HA -0.368 3.802 4.170 0.000 0.000 0.239 1204 I C 2.458 178.788 176.117 0.355 0.000 1.066 1204 I CA 1.884 63.346 61.300 0.271 0.000 1.324 1204 I CB -0.464 37.636 38.000 0.166 0.000 1.037 1204 I HN 0.188 nan 8.210 nan 0.000 0.401 1205 F N 2.478 122.499 119.950 0.119 0.000 2.102 1205 F HA -0.144 4.383 4.527 0.000 0.000 0.298 1205 F C -0.260 175.601 175.800 0.102 0.000 1.105 1205 F CA 1.024 59.083 58.000 0.098 0.000 1.239 1205 F CB -1.030 38.004 39.000 0.056 0.000 0.991 1205 F HN 0.015 nan 8.300 nan 0.000 0.474 1206 P HA -0.206 nan 4.420 nan 0.000 0.215 1206 P C 1.840 179.159 177.300 0.031 0.000 1.153 1206 P CA 1.617 64.704 63.100 -0.021 0.000 0.853 1206 P CB -0.285 31.455 31.700 0.066 0.000 0.788 1207 L N -1.095 120.234 121.223 0.177 0.000 2.141 1207 L HA -0.070 4.270 4.340 0.000 0.000 0.209 1207 L C 2.773 179.720 176.870 0.127 0.000 1.094 1207 L CA 0.911 55.866 54.840 0.192 0.000 0.763 1207 L CB -0.641 41.654 42.059 0.392 0.000 0.908 1207 L HN -0.093 nan 8.230 nan 0.000 0.437 1208 I N -0.220 120.527 120.570 0.294 0.000 2.394 1208 I HA -0.257 3.913 4.170 0.000 0.000 0.251 1208 I C 2.758 178.945 176.117 0.117 0.000 1.136 1208 I CA 1.005 62.500 61.300 0.326 0.000 1.425 1208 I CB -0.025 38.244 38.000 0.449 0.000 1.079 1208 I HN 0.223 nan 8.210 nan 0.000 0.425 1209 R N 0.519 121.044 120.500 0.041 0.000 2.081 1209 R HA -0.140 4.200 4.340 0.000 0.000 0.235 1209 R C 2.344 178.540 176.300 -0.173 0.000 1.131 1209 R CA 1.403 57.456 56.100 -0.077 0.000 0.960 1209 R CB -0.493 29.680 30.300 -0.212 0.000 0.856 1209 R HN 0.400 nan 8.270 nan 0.000 0.436 1210 A N 1.547 124.188 122.820 -0.299 0.000 1.877 1210 A HA -0.141 4.179 4.320 0.000 0.000 0.216 1210 A C 2.432 179.649 177.584 -0.612 0.000 1.186 1210 A CA 1.764 53.452 52.037 -0.581 0.000 0.620 1210 A CB -0.705 17.700 19.000 -0.991 0.000 0.822 1210 A HN 0.390 nan 8.150 nan 0.000 0.443 1211 A N -0.025 122.505 122.820 -0.484 0.000 1.883 1211 A HA -0.095 4.225 4.320 0.000 0.000 0.217 1211 A C 2.350 179.893 177.584 -0.070 0.000 1.186 1211 A CA 2.722 54.627 52.037 -0.221 0.000 0.624 1211 A CB -1.405 17.419 19.000 -0.292 0.000 0.822 1211 A HN 1.207 nan 8.150 nan 0.000 0.444 1212 V N -2.660 117.248 119.914 -0.011 0.000 2.626 1212 V HA 0.037 4.157 4.120 0.000 0.000 0.252 1212 V C 2.465 178.611 176.094 0.086 0.000 1.067 1212 V CA 1.728 64.062 62.300 0.056 0.000 1.081 1212 V CB -1.372 30.467 31.823 0.027 0.000 0.686 1212 V HN 0.528 nan 8.190 nan 0.000 0.468 1213 A N 0.343 123.162 122.820 -0.002 0.000 1.929 1213 A HA 0.002 4.322 4.320 0.000 0.000 0.216 1213 A C 2.342 179.988 177.584 0.103 0.000 1.176 1213 A CA 1.849 53.913 52.037 0.044 0.000 0.628 1213 A CB -0.669 18.287 19.000 -0.075 0.000 0.816 1213 A HN 0.418 nan 8.150 nan 0.000 0.444 1214 V N -0.770 119.120 119.914 -0.040 0.000 2.307 1214 V HA 0.237 4.357 4.120 0.000 0.000 0.245 1214 V C 1.337 177.364 176.094 -0.112 0.000 1.045 1214 V CA 1.442 63.715 62.300 -0.045 0.000 1.024 1214 V CB -1.196 30.580 31.823 -0.079 0.000 0.651 1214 V HN 1.252 nan 8.190 nan 0.000 0.449 1215 G N -0.473 108.188 108.800 -0.231 0.000 3.400 1215 G HA2 0.099 4.059 3.960 0.000 0.000 0.679 1215 G HA3 0.099 4.059 3.960 0.000 0.000 0.679 1215 G C -0.770 173.941 174.900 -0.316 0.000 1.239 1215 G CA -0.658 44.024 45.100 -0.696 0.000 1.049 1215 G HN 1.024 nan 8.290 nan 0.000 0.539 1216 C N 0.289 119.509 119.300 -0.133 0.000 3.323 1216 C HA 0.877 5.338 4.460 0.000 0.000 0.324 1216 C C 0.513 175.570 174.990 0.112 0.000 1.428 1216 C CA -0.536 58.492 59.018 0.016 0.000 1.368 1216 C CB 1.886 29.695 27.740 0.114 0.000 1.731 1216 C HN 0.644 nan 8.230 nan 0.000 0.455 1217 D N 0.319 120.738 120.400 0.031 0.000 2.349 1217 D HA 0.407 5.047 4.640 0.000 0.000 0.214 1217 D C 0.746 176.801 176.300 -0.410 0.000 1.063 1217 D CA 1.212 55.196 54.000 -0.027 0.000 0.847 1217 D CB 0.953 41.766 40.800 0.021 0.000 0.933 1217 D HN 1.103 nan 8.370 nan 0.000 0.513 1218 G N 0.129 108.595 108.800 -0.555 0.000 2.328 1218 G HA2 0.399 4.359 3.960 0.000 0.000 0.295 1218 G HA3 0.399 4.359 3.960 0.000 0.000 0.295 1218 G C -1.560 173.131 174.900 -0.347 0.000 1.413 1218 G CA -0.463 44.041 45.100 -0.993 0.000 0.817 1218 G HN 0.063 nan 8.290 nan 0.000 0.546 1219 V N -2.198 117.575 119.914 -0.235 0.000 2.789 1219 V HA 0.884 5.004 4.120 0.000 0.000 0.311 1219 V C -1.169 174.958 176.094 0.056 0.000 1.073 1219 V CA -1.214 61.133 62.300 0.078 0.000 0.921 1219 V CB 1.824 33.801 31.823 0.256 0.000 1.009 1219 V HN 1.326 nan 8.190 nan 0.000 0.426 1220 F N 5.433 125.323 119.950 -0.101 0.000 2.426 1220 F HA 0.899 5.426 4.527 0.000 0.000 0.348 1220 F C -0.508 175.231 175.800 -0.101 0.000 1.124 1220 F CA -1.100 56.828 58.000 -0.119 0.000 1.008 1220 F CB 1.692 40.608 39.000 -0.140 0.000 1.139 1220 F HN 0.639 nan 8.300 nan 0.000 0.452 1221 M N 5.696 125.173 119.600 -0.204 0.000 2.267 1221 M HA 0.353 4.834 4.480 0.000 0.000 0.289 1221 M C -1.084 175.040 176.300 -0.294 0.000 1.043 1221 M CA -0.596 54.625 55.300 -0.131 0.000 0.928 1221 M CB 2.481 35.048 32.600 -0.056 0.000 1.613 1221 M HN 0.486 nan 8.290 nan 0.000 0.450 1222 E N 1.417 121.486 120.200 -0.219 0.000 2.283 1222 E HA 0.484 4.834 4.350 0.000 0.000 0.278 1222 E C -0.543 175.980 176.600 -0.129 0.000 1.027 1222 E CA -0.308 55.959 56.400 -0.222 0.000 0.843 1222 E CB 1.981 31.593 29.700 -0.145 0.000 1.062 1222 E HN 0.529 nan 8.360 nan 0.000 0.401 1223 T N 1.881 116.364 114.554 -0.117 0.000 2.909 1223 T HA 0.258 4.608 4.350 0.000 0.000 0.299 1223 T C -1.690 173.021 174.700 0.017 0.000 1.073 1223 T CA -0.630 61.440 62.100 -0.050 0.000 0.999 1223 T CB 1.243 70.070 68.868 -0.069 0.000 1.098 1223 T HN 0.471 nan 8.240 nan 0.000 0.477 1224 H N 3.148 122.180 119.070 -0.063 0.000 2.974 1224 H HA 0.361 4.917 4.556 0.000 0.000 0.366 1224 H C -2.494 172.816 175.328 -0.031 0.000 1.155 1224 H CA -1.664 54.359 56.048 -0.042 0.000 1.186 1224 H CB 2.673 32.410 29.762 -0.041 0.000 1.799 1224 H HN 0.328 nan 8.280 nan 0.000 0.541 1225 P HA -0.091 nan 4.420 nan 0.000 0.216 1225 P C -0.703 176.695 177.300 0.164 0.000 1.150 1225 P CA 1.498 64.614 63.100 0.026 0.000 0.843 1225 P CB 0.397 32.051 31.700 -0.077 0.000 0.787 1226 E N -2.461 117.994 120.200 0.425 0.000 2.923 1226 E HA 0.157 4.507 4.350 0.000 0.000 0.266 1226 E C -2.267 174.336 176.600 0.006 0.000 1.157 1226 E CA -1.630 54.884 56.400 0.191 0.000 0.795 1226 E CB 1.109 30.884 29.700 0.127 0.000 1.454 1226 E HN 0.057 nan 8.360 nan 0.000 0.386 1227 P HA -0.314 nan 4.420 nan 0.000 0.218 1227 P C 1.222 178.387 177.300 -0.225 0.000 1.154 1227 P CA 1.547 64.516 63.100 -0.218 0.000 0.872 1227 P CB 0.164 31.812 31.700 -0.087 0.000 0.790 1228 E N 0.332 120.456 120.200 -0.126 0.000 2.267 1228 E HA -0.201 4.149 4.350 0.000 0.000 0.197 1228 E C 1.173 177.703 176.600 -0.117 0.000 0.998 1228 E CA 1.200 57.542 56.400 -0.097 0.000 0.830 1228 E CB -0.671 28.997 29.700 -0.054 0.000 0.751 1228 E HN 0.289 nan 8.360 nan 0.000 0.491 1229 K N 0.492 120.798 120.400 -0.158 0.000 2.372 1229 K HA 0.314 4.634 4.320 0.000 0.000 0.200 1229 K C 0.182 176.642 176.600 -0.234 0.000 1.022 1229 K CA 0.076 56.280 56.287 -0.137 0.000 1.125 1229 K CB 0.967 33.438 32.500 -0.049 0.000 0.855 1229 K HN 0.125 nan 8.250 nan 0.000 0.524 1230 A N 1.180 123.751 122.820 -0.415 0.000 2.498 1230 A HA 0.086 4.406 4.320 0.000 0.000 0.239 1230 A C 0.936 178.390 177.584 -0.217 0.000 1.068 1230 A CA -0.047 51.726 52.037 -0.440 0.000 0.766 1230 A CB 0.094 18.811 19.000 -0.471 0.000 1.003 1230 A HN 0.307 nan 8.150 nan 0.000 0.497 1231 L N 1.443 122.543 121.223 -0.207 0.000 2.599 1231 L HA 0.097 4.437 4.340 0.000 0.000 0.230 1231 L C 0.639 177.491 176.870 -0.030 0.000 1.141 1231 L CA 0.797 55.505 54.840 -0.220 0.000 0.877 1231 L CB -0.766 40.877 42.059 -0.694 0.000 1.009 1231 L HN 0.827 nan 8.230 nan 0.000 0.447 1232 S N -3.210 112.483 115.700 -0.012 0.000 2.537 1232 S HA 0.312 4.782 4.470 0.000 0.000 0.271 1232 S C -0.505 174.093 174.600 -0.003 0.000 1.148 1232 S CA -0.889 57.340 58.200 0.048 0.000 0.868 1232 S CB 1.926 65.205 63.200 0.133 0.000 1.115 1232 S HN 0.105 nan 8.310 nan 0.000 0.461 1233 D N 0.363 120.762 120.400 -0.002 0.000 2.737 1233 D HA -0.180 4.460 4.640 0.000 0.000 0.233 1233 D C 1.215 177.474 176.300 -0.068 0.000 1.155 1233 D CA 1.173 55.148 54.000 -0.041 0.000 0.667 1233 D CB -1.287 39.469 40.800 -0.074 0.000 1.060 1233 D HN 0.914 nan 8.370 nan 0.000 0.427 1234 A N -0.696 122.081 122.820 -0.071 0.000 2.019 1234 A HA -0.119 4.202 4.320 0.000 0.000 0.219 1234 A C 2.263 179.802 177.584 -0.075 0.000 1.164 1234 A CA 1.691 53.666 52.037 -0.102 0.000 0.644 1234 A CB 0.020 18.962 19.000 -0.097 0.000 0.805 1234 A HN 0.301 nan 8.150 nan 0.000 0.449 1235 S N -0.889 114.782 115.700 -0.047 0.000 2.496 1235 S HA -0.031 4.439 4.470 0.000 0.000 0.224 1235 S C 1.681 176.263 174.600 -0.030 0.000 0.996 1235 S CA 1.371 59.553 58.200 -0.030 0.000 0.927 1235 S CB -0.053 63.142 63.200 -0.008 0.000 0.774 1235 S HN 0.888 nan 8.310 nan 0.000 0.524 1236 T N -1.427 113.099 114.554 -0.046 0.000 3.004 1236 T HA 0.247 4.597 4.350 0.000 0.000 0.266 1236 T C 0.317 174.981 174.700 -0.060 0.000 0.986 1236 T CA -0.345 61.726 62.100 -0.047 0.000 0.902 1236 T CB 0.020 68.849 68.868 -0.065 0.000 1.118 1236 T HN 0.128 nan 8.240 nan 0.000 0.522 1237 Q N 1.304 121.063 119.800 -0.069 0.000 2.332 1237 Q HA 0.425 4.765 4.340 0.000 0.000 0.263 1237 Q C -0.805 175.173 176.000 -0.036 0.000 0.979 1237 Q CA -0.495 55.274 55.803 -0.057 0.000 0.885 1237 Q CB 1.378 30.088 28.738 -0.047 0.000 1.218 1237 Q HN 0.318 nan 8.270 nan 0.000 0.405 1238 L N 4.978 126.182 121.223 -0.032 0.000 2.349 1238 L HA 0.284 4.624 4.340 0.000 0.000 0.275 1238 L C -2.363 174.501 176.870 -0.011 0.000 1.115 1238 L CA -1.569 53.254 54.840 -0.028 0.000 0.820 1238 L CB 0.738 42.772 42.059 -0.043 0.000 1.135 1238 L HN 0.385 nan 8.230 nan 0.000 0.445 1239 P HA -0.024 nan 4.420 nan 0.000 0.267 1239 P C 0.408 177.704 177.300 -0.007 0.000 1.209 1239 P CA -0.130 62.973 63.100 0.004 0.000 0.763 1239 P CB 0.658 32.355 31.700 -0.005 0.000 0.816 1240 L N 4.812 126.036 121.223 0.001 0.000 2.089 1240 L HA -0.261 4.079 4.340 0.000 0.000 0.213 1240 L C 2.001 178.859 176.870 -0.020 0.000 1.079 1240 L CA 2.520 57.349 54.840 -0.018 0.000 0.758 1240 L CB -1.305 40.737 42.059 -0.027 0.000 0.891 1240 L HN 0.386 nan 8.230 nan 0.000 0.433 1241 S N -2.003 113.687 115.700 -0.016 0.000 2.474 1241 S HA -0.196 4.274 4.470 0.000 0.000 0.235 1241 S C 1.733 176.322 174.600 -0.018 0.000 0.997 1241 S CA 1.030 59.221 58.200 -0.015 0.000 0.949 1241 S CB -0.488 62.706 63.200 -0.011 0.000 0.766 1241 S HN 0.712 nan 8.310 nan 0.000 0.517 1242 Q N -0.205 119.577 119.800 -0.031 0.000 2.392 1242 Q HA 0.293 4.633 4.340 0.000 0.000 0.203 1242 Q C 1.748 177.706 176.000 -0.070 0.000 0.917 1242 Q CA 0.024 55.793 55.803 -0.056 0.000 0.939 1242 Q CB -0.139 28.554 28.738 -0.075 0.000 1.063 1242 Q HN 0.444 nan 8.270 nan 0.000 0.516 1243 L N 1.605 122.806 121.223 -0.037 0.000 1.989 1243 L HA -0.248 4.092 4.340 0.000 0.000 0.211 1243 L C 2.258 179.142 176.870 0.023 0.000 1.071 1243 L CA 2.095 56.924 54.840 -0.018 0.000 0.749 1243 L CB -0.417 41.647 42.059 0.008 0.000 0.890 1243 L HN 0.230 nan 8.230 nan 0.000 0.431 1244 E N -1.057 119.190 120.200 0.078 0.000 2.070 1244 E HA -0.236 4.114 4.350 0.000 0.000 0.197 1244 E C 2.075 178.761 176.600 0.144 0.000 1.004 1244 E CA 1.447 57.965 56.400 0.197 0.000 0.805 1244 E CB -0.602 29.197 29.700 0.165 0.000 0.744 1244 E HN 0.599 nan 8.360 nan 0.000 0.451 1245 G N 1.173 109.997 108.800 0.040 0.000 2.422 1245 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 1245 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 1245 G C 1.545 176.387 174.900 -0.098 0.000 1.146 1245 G CA 0.827 45.926 45.100 -0.002 0.000 0.769 1245 G HN 0.239 nan 8.290 nan 0.000 0.547 1246 I N 0.975 121.416 120.570 -0.215 0.000 2.252 1246 I HA -0.058 4.112 4.170 0.000 0.000 0.245 1246 I C 2.768 178.793 176.117 -0.154 0.000 1.102 1246 I CA 0.791 61.883 61.300 -0.347 0.000 1.385 1246 I CB -0.905 36.872 38.000 -0.373 0.000 1.064 1246 I HN 0.189 nan 8.210 nan 0.000 0.414 1247 I N 0.700 121.181 120.570 -0.148 0.000 2.252 1247 I HA -0.284 3.886 4.170 0.000 0.000 0.245 1247 I C 2.591 178.474 176.117 -0.389 0.000 1.102 1247 I CA 1.268 62.404 61.300 -0.273 0.000 1.385 1247 I CB -0.291 37.474 38.000 -0.390 0.000 1.064 1247 I HN 0.185 nan 8.210 nan 0.000 0.414 1248 E N 1.685 121.720 120.200 -0.275 0.000 2.051 1248 E HA -0.224 4.126 4.350 0.000 0.000 0.192 1248 E C 2.104 178.682 176.600 -0.037 0.000 0.991 1248 E CA 1.854 58.196 56.400 -0.097 0.000 0.799 1248 E CB -0.211 29.582 29.700 0.155 0.000 0.748 1248 E HN 0.401 nan 8.360 nan 0.000 0.449 1249 A N 1.242 124.077 122.820 0.024 0.000 1.908 1249 A HA -0.155 4.165 4.320 0.000 0.000 0.218 1249 A C 2.389 180.010 177.584 0.062 0.000 1.181 1249 A CA 1.900 54.008 52.037 0.119 0.000 0.627 1249 A CB -1.074 18.144 19.000 0.363 0.000 0.818 1249 A HN 0.546 nan 8.150 nan 0.000 0.445 1250 I N -2.701 117.879 120.570 0.016 0.000 2.394 1250 I HA -0.131 4.039 4.170 0.000 0.000 0.251 1250 I C 2.109 178.104 176.117 -0.204 0.000 1.136 1250 I CA 1.125 62.392 61.300 -0.055 0.000 1.425 1250 I CB -0.522 37.462 38.000 -0.027 0.000 1.079 1250 I HN 0.191 nan 8.210 nan 0.000 0.425 1251 L N 1.132 122.218 121.223 -0.229 0.000 2.093 1251 L HA -0.119 4.221 4.340 0.000 0.000 0.208 1251 L C 2.701 179.487 176.870 -0.141 0.000 1.085 1251 L CA 1.455 56.147 54.840 -0.246 0.000 0.755 1251 L CB -0.573 41.366 42.059 -0.200 0.000 0.904 1251 L HN 0.271 nan 8.230 nan 0.000 0.435 1252 E N 0.358 120.512 120.200 -0.078 0.000 2.047 1252 E HA -0.195 4.155 4.350 0.000 0.000 0.191 1252 E C 2.279 178.847 176.600 -0.054 0.000 0.987 1252 E CA 1.189 57.564 56.400 -0.042 0.000 0.799 1252 E CB -0.077 29.620 29.700 -0.005 0.000 0.752 1252 E HN 0.477 nan 8.360 nan 0.000 0.449 1253 I N 0.822 121.360 120.570 -0.053 0.000 2.315 1253 I HA -0.234 3.936 4.170 0.000 0.000 0.248 1253 I C 2.729 178.810 176.117 -0.061 0.000 1.117 1253 I CA 0.859 62.130 61.300 -0.049 0.000 1.404 1253 I CB -0.213 37.764 38.000 -0.038 0.000 1.071 1253 I HN 0.030 nan 8.210 nan 0.000 0.419 1254 R N 1.210 121.652 120.500 -0.097 0.000 2.073 1254 R HA -0.248 4.092 4.340 0.000 0.000 0.234 1254 R C 2.234 178.454 176.300 -0.134 0.000 1.134 1254 R CA 1.905 57.954 56.100 -0.086 0.000 0.952 1254 R CB -0.139 30.016 30.300 -0.241 0.000 0.850 1254 R HN 0.176 nan 8.270 nan 0.000 0.433 1255 E N 0.145 120.268 120.200 -0.128 0.000 2.038 1255 E HA -0.170 4.180 4.350 0.000 0.000 0.195 1255 E C 1.829 178.342 176.600 -0.145 0.000 1.000 1255 E CA 1.621 57.946 56.400 -0.124 0.000 0.803 1255 E CB -0.463 29.188 29.700 -0.082 0.000 0.750 1255 E HN 0.204 nan 8.360 nan 0.000 0.448 1256 V N -0.101 119.751 119.914 -0.103 0.000 2.515 1256 V HA -0.117 4.003 4.120 0.000 0.000 0.250 1256 V C 1.950 177.999 176.094 -0.075 0.000 1.058 1256 V CA 2.015 64.270 62.300 -0.075 0.000 1.064 1256 V CB -0.348 31.456 31.823 -0.031 0.000 0.675 1256 V HN 0.441 nan 8.190 nan 0.000 0.461 1257 A N -0.292 122.452 122.820 -0.127 0.000 2.081 1257 A HA -0.025 4.296 4.320 0.000 0.000 0.214 1257 A C 2.436 179.680 177.584 -0.566 0.000 1.158 1257 A CA 1.327 53.285 52.037 -0.130 0.000 0.724 1257 A CB -0.563 18.419 19.000 -0.030 0.000 0.826 1257 A HN 0.776 nan 8.150 nan 0.000 0.463 1258 S N 1.998 117.207 115.700 -0.817 0.000 2.380 1258 S HA -0.335 4.135 4.470 0.000 0.000 0.229 1258 S C 1.870 176.043 174.600 -0.712 0.000 1.043 1258 S CA 1.822 59.338 58.200 -1.140 0.000 1.038 1258 S CB -0.711 62.181 63.200 -0.513 0.000 0.872 1258 S HN 0.787 nan 8.310 nan 0.000 0.456 1259 K N 0.338 120.400 120.400 -0.563 0.000 2.360 1259 K HA -0.085 4.235 4.320 0.000 0.000 0.201 1259 K C 1.170 177.426 176.600 -0.574 0.000 1.046 1259 K CA 1.341 57.296 56.287 -0.553 0.000 0.945 1259 K CB -0.541 31.560 32.500 -0.665 0.000 0.750 1259 K HN 0.612 nan 8.250 nan 0.000 0.464 1260 Y N 0.092 120.282 120.300 -0.185 0.000 2.458 1260 Y HA 0.181 4.731 4.550 -0.000 0.000 0.256 1260 Y C 0.079 176.016 175.900 0.061 0.000 1.159 1260 Y CA -0.996 57.066 58.100 -0.063 0.000 1.261 1260 Y CB 0.128 38.553 38.460 -0.058 0.000 1.119 1260 Y HN -0.082 nan 8.280 nan 0.000 0.524 1261 Y N 2.361 122.703 120.300 0.070 0.000 2.632 1261 Y HA -0.000 4.550 4.550 0.000 0.000 0.329 1261 Y C 0.464 176.382 175.900 0.030 0.000 1.174 1261 Y CA -0.780 57.346 58.100 0.044 0.000 1.469 1261 Y CB 0.365 38.838 38.460 0.020 0.000 1.242 1261 Y HN 0.092 nan 8.280 nan 0.000 0.540 1262 E N 1.622 121.931 120.200 0.182 0.000 2.383 1262 E HA 0.106 4.456 4.350 0.000 0.000 0.264 1262 E C -0.388 176.249 176.600 0.061 0.000 1.050 1262 E CA -0.140 56.317 56.400 0.095 0.000 0.896 1262 E CB 0.566 30.301 29.700 0.059 0.000 0.982 1262 E HN 0.393 nan 8.360 nan 0.000 0.424 1263 T N 3.178 117.757 114.554 0.042 0.000 2.794 1263 T HA 0.314 4.664 4.350 0.000 0.000 0.296 1263 T C 0.749 175.449 174.700 0.001 0.000 0.949 1263 T CA -0.503 61.611 62.100 0.023 0.000 1.101 1263 T CB -0.147 68.733 68.868 0.021 0.000 0.905 1263 T HN 0.357 nan 8.240 nan 0.000 0.516 1264 I N 0.000 120.559 120.570 -0.018 0.000 2.984 1264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 1264 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 1264 I CB 0.000 37.952 38.000 -0.079 0.000 1.214 1264 I HN 0.000 nan 8.210 nan 0.000 0.494