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 1awv_1_B DATA FIRST_RESID 1002 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1002 V C 0.000 176.053 176.094 -0.069 0.000 1.182 1002 V CA 0.000 62.270 62.300 -0.051 0.000 1.235 1002 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 1003 N N 2.486 121.126 118.700 -0.101 0.000 2.626 1003 N HA 0.426 5.166 4.740 -0.000 0.000 0.242 1003 N C -2.887 172.552 175.510 -0.118 0.000 1.005 1003 N CA -1.403 51.557 53.050 -0.150 0.000 0.905 1003 N CB 2.055 40.379 38.487 -0.272 0.000 1.128 1003 N HN 0.230 nan 8.380 nan 0.000 0.512 1004 P HA -0.096 nan 4.420 nan 0.000 0.263 1004 P C -0.802 176.482 177.300 -0.027 0.000 1.162 1004 P CA 0.679 63.762 63.100 -0.029 0.000 0.758 1004 P CB 0.468 32.168 31.700 0.001 0.000 0.773 1005 T N 2.484 117.041 114.554 0.005 0.000 2.815 1005 T HA 0.498 4.848 4.350 -0.000 0.000 0.289 1005 T C -0.043 174.717 174.700 0.099 0.000 1.000 1005 T CA -0.525 61.596 62.100 0.034 0.000 0.958 1005 T CB 0.696 69.573 68.868 0.016 0.000 0.944 1005 T HN 0.256 nan 8.240 nan 0.000 0.442 1006 V N 1.177 121.177 119.914 0.143 0.000 3.158 1006 V HA 1.044 5.164 4.120 -0.000 0.000 0.315 1006 V C -1.018 175.248 176.094 0.288 0.000 1.148 1006 V CA -1.342 61.047 62.300 0.149 0.000 1.042 1006 V CB 1.762 33.601 31.823 0.027 0.000 1.101 1006 V HN 0.830 nan 8.190 nan 0.000 0.448 1007 F N -1.368 118.647 119.950 0.109 0.000 2.711 1007 F HA 0.915 5.442 4.527 -0.000 0.000 0.313 1007 F C -2.150 173.826 175.800 0.293 0.000 1.141 1007 F CA -1.396 56.664 58.000 0.100 0.000 0.941 1007 F CB 1.624 40.648 39.000 0.039 0.000 1.349 1007 F HN 0.457 nan 8.300 nan 0.000 0.464 1008 F N 1.053 121.282 119.950 0.466 0.000 2.547 1008 F HA 0.382 4.909 4.527 -0.000 0.000 0.316 1008 F C -0.750 175.270 175.800 0.367 0.000 1.121 1008 F CA -1.534 56.665 58.000 0.332 0.000 0.911 1008 F CB 1.833 41.073 39.000 0.400 0.000 1.179 1008 F HN 0.464 nan 8.300 nan 0.000 0.443 1009 D N 4.337 125.039 120.400 0.503 0.000 2.396 1009 D HA 0.278 4.918 4.640 -0.000 0.000 0.225 1009 D C -0.062 176.389 176.300 0.251 0.000 1.121 1009 D CA -0.074 54.128 54.000 0.338 0.000 0.853 1009 D CB 1.525 42.504 40.800 0.297 0.000 1.043 1009 D HN 0.113 nan 8.370 nan 0.000 0.500 1010 I N 1.886 122.587 120.570 0.218 0.000 2.428 1010 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 1010 I C 0.633 176.829 176.117 0.133 0.000 1.019 1010 I CA -0.777 60.630 61.300 0.178 0.000 1.351 1010 I CB 0.822 38.909 38.000 0.144 0.000 1.412 1010 I HN 0.230 nan 8.210 nan 0.000 0.513 1011 A N 6.482 129.379 122.820 0.127 0.000 2.371 1011 A HA 0.682 5.002 4.320 -0.000 0.000 0.311 1011 A C -0.773 176.866 177.584 0.093 0.000 1.068 1011 A CA -0.511 51.586 52.037 0.099 0.000 0.744 1011 A CB 1.494 20.547 19.000 0.088 0.000 1.239 1011 A HN 0.388 nan 8.150 nan 0.000 0.435 1012 V N 3.134 123.088 119.914 0.067 0.000 2.288 1012 V HA 0.340 4.460 4.120 -0.000 0.000 0.266 1012 V C -0.878 175.204 176.094 -0.020 0.000 1.048 1012 V CA -0.239 62.074 62.300 0.023 0.000 0.842 1012 V CB -0.224 31.597 31.823 -0.003 0.000 1.064 1012 V HN 0.994 nan 8.190 nan 0.000 0.472 1013 D N 4.572 124.970 120.400 -0.003 0.000 3.515 1013 D HA -0.097 4.543 4.640 -0.000 0.000 0.247 1013 D C 1.206 177.512 176.300 0.009 0.000 1.084 1013 D CA 1.625 55.620 54.000 -0.008 0.000 1.030 1013 D CB -1.115 39.657 40.800 -0.046 0.000 0.946 1013 D HN 1.039 nan 8.370 nan 0.000 0.420 1014 G N 0.617 109.435 108.800 0.029 0.000 3.718 1014 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.224 1014 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.224 1014 G C 0.290 175.212 174.900 0.037 0.000 1.328 1014 G CA 0.868 45.987 45.100 0.033 0.000 0.974 1014 G HN 0.848 nan 8.290 nan 0.000 0.579 1015 E N 3.395 123.612 120.200 0.029 0.000 2.366 1015 E HA 0.435 4.785 4.350 -0.000 0.000 0.266 1015 E C -2.578 174.050 176.600 0.046 0.000 1.051 1015 E CA -1.636 54.783 56.400 0.033 0.000 0.884 1015 E CB 0.877 30.590 29.700 0.022 0.000 1.006 1015 E HN 0.269 nan 8.360 nan 0.000 0.417 1016 P HA 0.039 nan 4.420 nan 0.000 0.271 1016 P C -0.117 177.220 177.300 0.062 0.000 1.216 1016 P CA -0.102 63.035 63.100 0.062 0.000 0.776 1016 P CB 0.670 32.404 31.700 0.057 0.000 0.881 1017 L N 2.315 123.582 121.223 0.074 0.000 2.586 1017 L HA 0.596 4.936 4.340 -0.000 0.000 0.204 1017 L C 0.697 177.601 176.870 0.057 0.000 1.053 1017 L CA 1.257 56.142 54.840 0.076 0.000 0.856 1017 L CB -0.113 42.006 42.059 0.101 0.000 1.192 1017 L HN 0.610 nan 8.230 nan 0.000 0.484 1018 G N -0.689 108.147 108.800 0.060 0.000 2.316 1018 G HA2 0.262 4.222 3.960 -0.000 0.000 0.296 1018 G HA3 0.262 4.222 3.960 -0.000 0.000 0.296 1018 G C -1.724 173.214 174.900 0.062 0.000 1.399 1018 G CA -0.670 44.455 45.100 0.042 0.000 0.833 1018 G HN 0.184 nan 8.290 nan 0.000 0.565 1019 R N -1.279 119.242 120.500 0.035 0.000 2.674 1019 R HA 0.805 5.145 4.340 -0.000 0.000 0.266 1019 R C -1.325 174.982 176.300 0.011 0.000 1.016 1019 R CA -0.713 55.424 56.100 0.060 0.000 1.062 1019 R CB 1.906 32.199 30.300 -0.011 0.000 1.142 1019 R HN 1.026 nan 8.270 nan 0.000 0.517 1020 V N 2.955 122.882 119.914 0.021 0.000 2.610 1020 V HA 0.378 4.498 4.120 -0.000 0.000 0.298 1020 V C -1.214 174.635 176.094 -0.408 0.000 1.067 1020 V CA -0.302 61.874 62.300 -0.206 0.000 0.894 1020 V CB 1.849 33.556 31.823 -0.195 0.000 1.015 1020 V HN 0.986 nan 8.190 nan 0.000 0.432 1021 S N 6.376 121.803 115.700 -0.454 0.000 2.608 1021 S HA 0.905 5.375 4.470 -0.000 0.000 0.291 1021 S C -0.902 173.295 174.600 -0.673 0.000 1.146 1021 S CA -0.537 57.444 58.200 -0.364 0.000 1.043 1021 S CB 1.671 64.797 63.200 -0.123 0.000 1.037 1021 S HN 0.597 nan 8.310 nan 0.000 0.520 1022 F N -0.139 119.749 119.950 -0.104 0.000 2.588 1022 F HA 0.548 5.075 4.527 -0.000 0.000 0.314 1022 F C 0.154 175.875 175.800 -0.131 0.000 1.069 1022 F CA -0.905 56.996 58.000 -0.164 0.000 0.931 1022 F CB 1.825 40.661 39.000 -0.273 0.000 1.260 1022 F HN 0.721 nan 8.300 nan 0.000 0.465 1023 E N 2.796 123.034 120.200 0.062 0.000 2.113 1023 E HA 0.457 4.807 4.350 -0.000 0.000 0.273 1023 E C -1.567 175.018 176.600 -0.025 0.000 0.924 1023 E CA -0.469 55.892 56.400 -0.066 0.000 0.764 1023 E CB 0.912 30.476 29.700 -0.226 0.000 1.104 1023 E HN 0.616 nan 8.360 nan 0.000 0.406 1024 L N 5.123 126.322 121.223 -0.041 0.000 2.281 1024 L HA 0.310 4.650 4.340 -0.000 0.000 0.285 1024 L C -0.365 176.531 176.870 0.043 0.000 1.074 1024 L CA -0.749 54.117 54.840 0.043 0.000 0.817 1024 L CB 0.195 42.288 42.059 0.056 0.000 1.168 1024 L HN 0.550 nan 8.230 nan 0.000 0.434 1025 F N 2.121 122.041 119.950 -0.051 0.000 2.494 1025 F HA 0.150 4.677 4.527 -0.000 0.000 0.369 1025 F C 1.110 176.913 175.800 0.006 0.000 1.098 1025 F CA -0.101 57.886 58.000 -0.021 0.000 1.154 1025 F CB 0.758 39.743 39.000 -0.024 0.000 1.103 1025 F HN 0.575 nan 8.300 nan 0.000 0.549 1026 A N 2.422 125.269 122.820 0.045 0.000 1.924 1026 A HA -0.041 4.278 4.320 -0.000 0.000 0.211 1026 A C 1.826 179.439 177.584 0.048 0.000 1.198 1026 A CA 0.938 52.998 52.037 0.038 0.000 0.657 1026 A CB -0.456 18.538 19.000 -0.011 0.000 0.852 1026 A HN 0.653 nan 8.150 nan 0.000 0.454 1027 D N 0.580 121.005 120.400 0.041 0.000 2.103 1027 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 1027 D C 1.697 178.044 176.300 0.079 0.000 0.978 1027 D CA 1.606 55.635 54.000 0.048 0.000 0.829 1027 D CB -0.304 40.514 40.800 0.031 0.000 0.981 1027 D HN 0.476 nan 8.370 nan 0.000 0.464 1028 K N 0.053 120.539 120.400 0.144 0.000 2.017 1028 K HA 0.135 4.455 4.320 -0.000 0.000 0.207 1028 K C 0.461 177.112 176.600 0.085 0.000 1.035 1028 K CA 0.900 57.259 56.287 0.120 0.000 0.947 1028 K CB 0.262 32.857 32.500 0.159 0.000 0.749 1028 K HN 0.031 nan 8.250 nan 0.000 0.443 1029 V N 2.274 122.264 119.914 0.127 0.000 2.233 1029 V HA 0.141 4.261 4.120 -0.000 0.000 0.261 1029 V C -2.110 174.063 176.094 0.131 0.000 1.076 1029 V CA -1.225 61.130 62.300 0.092 0.000 1.001 1029 V CB 0.455 32.319 31.823 0.067 0.000 1.206 1029 V HN 0.145 nan 8.190 nan 0.000 0.468 1030 P HA -0.130 nan 4.420 nan 0.000 0.218 1030 P C 1.593 178.950 177.300 0.094 0.000 1.152 1030 P CA 1.129 64.284 63.100 0.091 0.000 0.826 1030 P CB 0.700 32.431 31.700 0.052 0.000 0.790 1031 K N 0.092 120.510 120.400 0.030 0.000 2.002 1031 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 1031 K C 1.983 178.653 176.600 0.116 0.000 1.048 1031 K CA 2.330 58.595 56.287 -0.037 0.000 0.930 1031 K CB -0.789 31.573 32.500 -0.230 0.000 0.714 1031 K HN -0.020 nan 8.250 nan 0.000 0.438 1032 T N 0.740 115.383 114.554 0.148 0.000 2.701 1032 T HA -0.085 4.265 4.350 -0.000 0.000 0.263 1032 T C 1.990 176.957 174.700 0.446 0.000 1.040 1032 T CA 1.290 63.549 62.100 0.264 0.000 1.147 1032 T CB -0.479 68.437 68.868 0.081 0.000 0.865 1032 T HN 0.433 nan 8.240 nan 0.000 0.426 1033 A N 1.809 124.887 122.820 0.430 0.000 1.940 1033 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 1033 A C 2.300 180.091 177.584 0.345 0.000 1.176 1033 A CA 1.446 53.740 52.037 0.429 0.000 0.631 1033 A CB -0.559 18.604 19.000 0.271 0.000 0.814 1033 A HN 0.324 nan 8.150 nan 0.000 0.446 1034 E N -0.014 120.348 120.200 0.270 0.000 2.130 1034 E HA -0.251 4.098 4.350 -0.000 0.000 0.196 1034 E C 1.858 178.570 176.600 0.188 0.000 0.998 1034 E CA 1.538 58.061 56.400 0.205 0.000 0.806 1034 E CB -0.412 29.424 29.700 0.226 0.000 0.738 1034 E HN 0.740 nan 8.360 nan 0.000 0.459 1035 N N -0.063 118.807 118.700 0.283 0.000 2.069 1035 N HA -0.180 4.559 4.740 -0.000 0.000 0.191 1035 N C 1.645 177.368 175.510 0.354 0.000 1.031 1035 N CA 1.112 54.325 53.050 0.272 0.000 0.852 1035 N CB -0.437 38.347 38.487 0.495 0.000 1.018 1035 N HN 0.036 nan 8.380 nan 0.000 0.423 1036 F N 1.076 121.205 119.950 0.299 0.000 2.234 1036 F HA 0.066 4.593 4.527 -0.000 0.000 0.299 1036 F C 2.505 178.340 175.800 0.058 0.000 1.087 1036 F CA 0.738 58.847 58.000 0.181 0.000 1.340 1036 F CB -0.178 38.758 39.000 -0.108 0.000 1.031 1036 F HN 0.039 nan 8.300 nan 0.000 0.500 1037 R N 0.613 121.220 120.500 0.178 0.000 2.082 1037 R HA -0.057 4.283 4.340 -0.000 0.000 0.218 1037 R C 2.351 178.635 176.300 -0.026 0.000 1.171 1037 R CA 1.473 57.608 56.100 0.057 0.000 0.914 1037 R CB -1.257 29.081 30.300 0.063 0.000 0.806 1037 R HN 0.204 nan 8.270 nan 0.000 0.453 1038 A N 1.465 124.255 122.820 -0.049 0.000 2.093 1038 A HA -0.148 4.172 4.320 -0.000 0.000 0.222 1038 A C 2.420 179.872 177.584 -0.221 0.000 1.162 1038 A CA 1.344 53.300 52.037 -0.135 0.000 0.655 1038 A CB -0.521 18.384 19.000 -0.158 0.000 0.805 1038 A HN 0.402 nan 8.150 nan 0.000 0.461 1039 L N -1.258 119.850 121.223 -0.191 0.000 2.095 1039 L HA -0.079 4.261 4.340 -0.000 0.000 0.204 1039 L C 2.757 179.469 176.870 -0.262 0.000 1.080 1039 L CA 1.361 56.011 54.840 -0.315 0.000 0.759 1039 L CB -0.388 41.450 42.059 -0.368 0.000 0.914 1039 L HN 0.336 nan 8.230 nan 0.000 0.439 1040 S N -0.621 115.009 115.700 -0.116 0.000 2.402 1040 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 1040 S C 1.984 176.504 174.600 -0.134 0.000 1.021 1040 S CA 1.712 59.871 58.200 -0.068 0.000 0.974 1040 S CB -0.316 62.832 63.200 -0.086 0.000 0.800 1040 S HN 0.615 nan 8.310 nan 0.000 0.484 1041 T N -0.458 114.011 114.554 -0.143 0.000 3.007 1041 T HA 0.155 4.505 4.350 -0.000 0.000 0.270 1041 T C 1.495 176.105 174.700 -0.151 0.000 1.107 1041 T CA 1.097 63.118 62.100 -0.131 0.000 1.118 1041 T CB -0.673 68.131 68.868 -0.106 0.000 0.889 1041 T HN 0.605 nan 8.240 nan 0.000 0.506 1042 G N 1.842 110.516 108.800 -0.210 0.000 2.221 1042 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.265 1042 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.265 1042 G C 0.347 175.114 174.900 -0.222 0.000 1.041 1042 G CA 0.644 45.604 45.100 -0.234 0.000 0.807 1042 G HN 0.819 nan 8.290 nan 0.000 0.502 1043 E N -0.860 119.196 120.200 -0.240 0.000 2.447 1043 E HA 0.163 4.513 4.350 -0.000 0.000 0.195 1043 E C 1.984 178.430 176.600 -0.256 0.000 1.028 1043 E CA 0.454 56.734 56.400 -0.201 0.000 0.876 1043 E CB -0.026 29.582 29.700 -0.152 0.000 0.885 1043 E HN 0.280 nan 8.360 nan 0.000 0.500 1044 K N -0.379 119.770 120.400 -0.418 0.000 2.354 1044 K HA 0.243 4.563 4.320 -0.000 0.000 0.194 1044 K C 1.175 177.461 176.600 -0.524 0.000 1.045 1044 K CA 0.813 56.789 56.287 -0.517 0.000 1.026 1044 K CB 1.516 33.561 32.500 -0.759 0.000 0.866 1044 K HN 0.287 nan 8.250 nan 0.000 0.530 1045 G N 0.810 109.322 108.800 -0.480 0.000 2.617 1045 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.197 1045 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.197 1045 G C 0.401 175.220 174.900 -0.136 0.000 1.017 1045 G CA 0.050 45.023 45.100 -0.213 0.000 0.713 1045 G HN 0.228 nan 8.290 nan 0.000 0.481 1046 F N -0.655 119.155 119.950 -0.232 0.000 3.114 1046 F HA 0.887 5.414 4.527 -0.000 0.000 0.195 1046 F C 1.153 176.607 175.800 -0.577 0.000 1.540 1046 F CA -0.367 57.390 58.000 -0.405 0.000 0.910 1046 F CB -0.187 38.530 39.000 -0.473 0.000 1.972 1046 F HN 1.413 nan 8.300 nan 0.000 0.385 1047 G N -1.045 107.279 108.800 -0.793 0.000 2.331 1047 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.479 1047 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.479 1047 G C -1.060 173.339 174.900 -0.835 0.000 1.262 1047 G CA -0.390 44.225 45.100 -0.807 0.000 1.029 1047 G HN 0.634 nan 8.290 nan 0.000 0.487 1048 Y N 0.568 120.673 120.300 -0.324 0.000 2.510 1048 Y HA 0.306 4.856 4.550 -0.000 0.000 0.273 1048 Y C 1.962 177.731 175.900 -0.220 0.000 1.119 1048 Y CA 0.730 58.701 58.100 -0.216 0.000 1.286 1048 Y CB 0.278 38.579 38.460 -0.264 0.000 1.061 1048 Y HN 0.474 nan 8.280 nan 0.000 0.542 1049 K N 1.201 121.563 120.400 -0.063 0.000 2.320 1049 K HA 0.084 4.404 4.320 -0.000 0.000 0.269 1049 K C 0.954 177.545 176.600 -0.015 0.000 1.182 1049 K CA 1.241 57.494 56.287 -0.057 0.000 1.190 1049 K CB -0.672 31.791 32.500 -0.061 0.000 0.850 1049 K HN 0.598 nan 8.250 nan 0.000 0.467 1050 G N 2.195 110.999 108.800 0.005 0.000 2.278 1050 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.210 1050 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.210 1050 G C 0.047 174.995 174.900 0.080 0.000 1.000 1050 G CA 0.064 45.198 45.100 0.056 0.000 0.635 1050 G HN 0.834 nan 8.290 nan 0.000 0.495 1051 S N 0.214 115.934 115.700 0.033 0.000 2.600 1051 S HA 0.620 5.090 4.470 -0.000 0.000 0.265 1051 S C 0.909 175.509 174.600 -0.000 0.000 1.325 1051 S CA 0.312 58.503 58.200 -0.015 0.000 1.002 1051 S CB 1.239 64.432 63.200 -0.011 0.000 0.921 1051 S HN 1.694 nan 8.310 nan 0.000 0.554 1052 C N -0.851 118.452 119.300 0.004 0.000 2.803 1052 C HA 0.816 5.276 4.460 -0.000 0.000 0.389 1052 C C -0.592 174.361 174.990 -0.063 0.000 1.433 1052 C CA -1.243 57.820 59.018 0.074 0.000 1.714 1052 C CB -0.389 27.449 27.740 0.164 0.000 2.106 1052 C HN 0.748 nan 8.230 nan 0.000 0.480 1053 F N 1.682 121.667 119.950 0.058 0.000 2.300 1053 F HA 0.327 4.854 4.527 -0.000 0.000 0.364 1053 F C 2.040 177.822 175.800 -0.030 0.000 1.090 1053 F CA -0.369 57.614 58.000 -0.029 0.000 1.200 1053 F CB 0.002 39.005 39.000 0.006 0.000 1.493 1053 F HN 0.757 nan 8.300 nan 0.000 0.518 1054 H N 1.184 120.291 119.070 0.061 0.000 2.457 1054 H HA 0.008 4.564 4.556 -0.000 0.000 0.294 1054 H C 0.557 175.932 175.328 0.077 0.000 1.064 1054 H CA 0.590 56.675 56.048 0.062 0.000 1.330 1054 H CB 0.278 30.048 29.762 0.014 0.000 1.395 1054 H HN 0.397 nan 8.280 nan 0.000 0.541 1055 R N 0.882 121.189 120.500 -0.322 0.000 2.412 1055 R HA 0.465 4.805 4.340 -0.000 0.000 0.304 1055 R C -1.502 174.776 176.300 -0.037 0.000 1.066 1055 R CA -0.362 55.667 56.100 -0.119 0.000 0.923 1055 R CB 0.663 30.871 30.300 -0.154 0.000 1.156 1055 R HN 0.118 nan 8.270 nan 0.000 0.513 1056 I N 6.613 127.213 120.570 0.049 0.000 2.420 1056 I HA 0.332 4.502 4.170 -0.000 0.000 0.282 1056 I C -0.347 175.819 176.117 0.081 0.000 1.019 1056 I CA -0.648 60.693 61.300 0.068 0.000 1.130 1056 I CB 1.823 39.873 38.000 0.083 0.000 1.262 1056 I HN 0.496 nan 8.210 nan 0.000 0.454 1057 I N 8.193 128.823 120.570 0.100 0.000 2.330 1057 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 1057 I C -2.287 173.925 176.117 0.159 0.000 1.025 1057 I CA -2.022 59.373 61.300 0.158 0.000 1.197 1057 I CB 1.136 39.309 38.000 0.288 0.000 1.358 1057 I HN 0.166 nan 8.210 nan 0.000 0.467 1058 P HA -0.022 nan 4.420 nan 0.000 0.260 1058 P C 0.967 178.342 177.300 0.124 0.000 1.172 1058 P CA 1.002 64.151 63.100 0.082 0.000 0.760 1058 P CB 0.560 32.289 31.700 0.048 0.000 0.773 1059 G N 2.102 110.977 108.800 0.125 0.000 2.253 1059 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.251 1059 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.251 1059 G C 0.536 175.608 174.900 0.286 0.000 0.998 1059 G CA 0.237 45.433 45.100 0.161 0.000 0.621 1059 G HN 0.493 nan 8.290 nan 0.000 0.524 1060 F N 1.251 121.268 119.950 0.113 0.000 2.403 1060 F HA 0.727 5.254 4.527 -0.000 0.000 0.263 1060 F C 0.931 176.828 175.800 0.162 0.000 1.020 1060 F CA 1.715 59.814 58.000 0.164 0.000 1.091 1060 F CB 0.036 39.123 39.000 0.145 0.000 1.141 1060 F HN 0.496 nan 8.300 nan 0.000 0.633 1061 M N -1.127 118.383 119.600 -0.151 0.000 3.147 1061 M HA 0.459 4.939 4.480 -0.000 0.000 0.276 1061 M C -1.887 174.378 176.300 -0.058 0.000 1.211 1061 M CA -1.243 53.943 55.300 -0.190 0.000 0.820 1061 M CB 1.694 34.049 32.600 -0.408 0.000 1.621 1061 M HN -0.096 nan 8.290 nan 0.000 0.507 1062 C N 1.065 120.399 119.300 0.058 0.000 2.369 1062 C HA 0.830 5.289 4.460 -0.000 0.000 0.322 1062 C C -0.767 174.386 174.990 0.270 0.000 1.258 1062 C CA -0.340 58.764 59.018 0.143 0.000 1.487 1062 C CB 1.317 29.095 27.740 0.063 0.000 2.165 1062 C HN 0.840 nan 8.230 nan 0.000 0.483 1063 Q N 1.636 121.513 119.800 0.127 0.000 2.345 1063 Q HA 0.737 5.077 4.340 -0.000 0.000 0.268 1063 Q C -0.117 175.558 176.000 -0.542 0.000 1.054 1063 Q CA -0.131 55.581 55.803 -0.152 0.000 0.835 1063 Q CB 2.152 30.736 28.738 -0.257 0.000 1.339 1063 Q HN 0.998 nan 8.270 nan 0.000 0.447 1064 G N -0.358 107.856 108.800 -0.977 0.000 2.664 1064 G HA2 0.543 4.503 3.960 -0.000 0.000 0.303 1064 G HA3 0.543 4.503 3.960 -0.000 0.000 0.303 1064 G C 0.084 174.481 174.900 -0.838 0.000 1.243 1064 G CA -0.007 44.448 45.100 -1.074 0.000 0.826 1064 G HN 1.161 nan 8.290 nan 0.000 0.498 1065 G N -0.775 107.817 108.800 -0.346 0.000 2.179 1065 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 1065 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 1065 G C 0.083 175.131 174.900 0.246 0.000 0.990 1065 G CA 0.726 46.075 45.100 0.414 0.000 0.646 1065 G HN 0.908 nan 8.290 nan 0.000 0.517 1066 D N 0.935 121.331 120.400 -0.006 0.000 2.494 1066 D HA 0.459 5.099 4.640 -0.000 0.000 0.217 1066 D C 1.428 177.531 176.300 -0.328 0.000 1.153 1066 D CA -0.833 53.031 54.000 -0.228 0.000 0.954 1066 D CB -0.632 39.998 40.800 -0.282 0.000 1.034 1066 D HN 0.336 nan 8.370 nan 0.000 0.518 1067 F N 0.847 120.660 119.950 -0.230 0.000 2.765 1067 F HA 0.151 4.678 4.527 -0.000 0.000 0.302 1067 F C 1.694 177.354 175.800 -0.234 0.000 1.111 1067 F CA 0.241 58.034 58.000 -0.346 0.000 1.359 1067 F CB -0.445 38.461 39.000 -0.157 0.000 1.097 1067 F HN 0.133 nan 8.300 nan 0.000 0.577 1068 T N -1.950 112.411 114.554 -0.322 0.000 3.053 1068 T HA 0.202 4.552 4.350 -0.000 0.000 0.236 1068 T C 1.871 176.630 174.700 0.099 0.000 0.996 1068 T CA 0.206 62.260 62.100 -0.076 0.000 1.185 1068 T CB -0.271 68.449 68.868 -0.247 0.000 0.892 1068 T HN 0.281 nan 8.240 nan 0.000 0.432 1069 R N -0.524 119.976 120.500 -0.000 0.000 2.265 1069 R HA 0.245 4.585 4.340 -0.000 0.000 0.194 1069 R C 0.984 177.382 176.300 0.163 0.000 0.931 1069 R CA 0.561 56.692 56.100 0.051 0.000 1.032 1069 R CB -0.032 30.231 30.300 -0.062 0.000 0.980 1069 R HN 0.520 nan 8.270 nan 0.000 0.497 1070 H N -0.871 118.119 119.070 -0.132 0.000 4.905 1070 H HA -0.316 4.240 4.556 -0.000 0.000 0.065 1070 H C 1.447 176.655 175.328 -0.200 0.000 0.584 1070 H CA 1.971 57.956 56.048 -0.105 0.000 0.984 1070 H CB -1.537 28.206 29.762 -0.032 0.000 0.446 1070 H HN 0.429 nan 8.280 nan 0.000 0.786 1071 N N 0.849 119.522 118.700 -0.044 0.000 2.049 1071 N HA -0.103 4.637 4.740 -0.000 0.000 0.198 1071 N C 1.613 176.875 175.510 -0.413 0.000 1.030 1071 N CA 2.809 55.782 53.050 -0.128 0.000 0.870 1071 N CB -0.403 38.039 38.487 -0.076 0.000 1.045 1071 N HN 0.983 nan 8.380 nan 0.000 0.434 1072 G N -4.223 104.269 108.800 -0.513 0.000 3.698 1072 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.222 1072 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.222 1072 G C 0.305 175.036 174.900 -0.283 0.000 0.908 1072 G CA 0.245 44.936 45.100 -0.682 0.000 1.077 1072 G HN 0.362 nan 8.290 nan 0.000 0.709 1073 T N -0.637 113.782 114.554 -0.225 0.000 2.987 1073 T HA 0.390 4.740 4.350 -0.000 0.000 0.248 1073 T C 1.729 176.336 174.700 -0.155 0.000 0.997 1073 T CA 1.024 63.037 62.100 -0.145 0.000 1.013 1073 T CB 0.827 69.631 68.868 -0.106 0.000 1.077 1073 T HN 0.585 nan 8.240 nan 0.000 0.483 1074 G N 0.469 109.149 108.800 -0.200 0.000 2.829 1074 G HA2 0.488 4.448 3.960 -0.000 0.000 0.173 1074 G HA3 0.488 4.448 3.960 -0.000 0.000 0.173 1074 G C 0.305 174.991 174.900 -0.357 0.000 1.476 1074 G CA -0.066 44.883 45.100 -0.253 0.000 1.072 1074 G HN 0.912 nan 8.290 nan 0.000 0.577 1075 G N -0.546 107.882 108.800 -0.620 0.000 2.830 1075 G HA2 0.053 4.013 3.960 -0.000 0.000 0.298 1075 G HA3 0.053 4.013 3.960 -0.000 0.000 0.298 1075 G C -0.158 174.404 174.900 -0.564 0.000 1.031 1075 G CA 0.202 44.751 45.100 -0.918 0.000 1.179 1075 G HN 0.887 nan 8.290 nan 0.000 0.527 1076 K N 0.569 120.618 120.400 -0.585 0.000 2.174 1076 K HA 0.747 5.067 4.320 -0.000 0.000 0.275 1076 K C 0.962 177.596 176.600 0.056 0.000 1.015 1076 K CA -0.134 56.024 56.287 -0.214 0.000 0.933 1076 K CB 1.502 33.830 32.500 -0.288 0.000 1.025 1076 K HN 0.820 nan 8.250 nan 0.000 0.463 1077 S N 2.244 118.030 115.700 0.143 0.000 2.655 1077 S HA 0.144 4.613 4.470 -0.000 0.000 0.265 1077 S C 1.322 176.074 174.600 0.253 0.000 1.240 1077 S CA -0.707 57.668 58.200 0.292 0.000 0.986 1077 S CB 0.268 63.776 63.200 0.513 0.000 0.985 1077 S HN 0.830 nan 8.310 nan 0.000 0.562 1078 I N -2.615 117.995 120.570 0.067 0.000 3.030 1078 I HA 0.123 4.293 4.170 -0.000 0.000 0.270 1078 I C 1.142 177.174 176.117 -0.141 0.000 1.211 1078 I CA 0.426 61.698 61.300 -0.047 0.000 1.479 1078 I CB -0.417 37.403 38.000 -0.301 0.000 1.105 1078 I HN 0.549 nan 8.210 nan 0.000 0.447 1079 Y N 2.246 122.600 120.300 0.091 0.000 2.475 1079 Y HA 0.362 4.912 4.550 -0.000 0.000 0.289 1079 Y C 2.049 177.997 175.900 0.080 0.000 1.121 1079 Y CA 0.455 58.566 58.100 0.019 0.000 1.257 1079 Y CB -0.031 38.347 38.460 -0.137 0.000 1.026 1079 Y HN 0.369 nan 8.280 nan 0.000 0.555 1080 G N -0.503 108.439 108.800 0.238 0.000 4.328 1080 G HA2 0.055 4.015 3.960 -0.000 0.000 0.133 1080 G HA3 0.055 4.015 3.960 -0.000 0.000 0.133 1080 G C 0.547 175.531 174.900 0.141 0.000 1.397 1080 G CA 0.377 45.583 45.100 0.177 0.000 1.001 1080 G HN 0.300 nan 8.290 nan 0.000 0.325 1081 E N -1.228 119.075 120.200 0.171 0.000 1.837 1081 E HA 0.215 4.565 4.350 -0.000 0.000 0.194 1081 E C -0.060 176.600 176.600 0.100 0.000 0.926 1081 E CA -0.116 56.341 56.400 0.096 0.000 1.221 1081 E CB 0.218 29.939 29.700 0.034 0.000 3.585 1081 E HN 0.419 nan 8.360 nan 0.000 0.813 1082 K N 0.454 120.955 120.400 0.169 0.000 2.579 1082 K HA 0.687 5.007 4.320 -0.000 0.000 0.284 1082 K C -1.506 175.253 176.600 0.265 0.000 0.990 1082 K CA -0.754 55.584 56.287 0.085 0.000 0.880 1082 K CB 2.093 34.611 32.500 0.030 0.000 1.488 1082 K HN 0.091 nan 8.250 nan 0.000 0.425 1083 F N -1.798 118.208 119.950 0.094 0.000 2.770 1083 F HA 0.314 4.841 4.527 -0.000 0.000 0.313 1083 F C -1.084 174.752 175.800 0.060 0.000 1.154 1083 F CA -1.246 56.805 58.000 0.085 0.000 0.923 1083 F CB 0.783 39.862 39.000 0.132 0.000 1.301 1083 F HN 0.419 nan 8.300 nan 0.000 0.449 1084 E N 1.304 121.705 120.200 0.334 0.000 2.384 1084 E HA 0.075 4.425 4.350 -0.000 0.000 0.266 1084 E C -1.037 175.716 176.600 0.255 0.000 1.012 1084 E CA -0.038 56.488 56.400 0.211 0.000 0.901 1084 E CB 0.760 30.549 29.700 0.147 0.000 0.967 1084 E HN 0.683 nan 8.360 nan 0.000 0.435 1085 D N 4.326 124.808 120.400 0.136 0.000 2.498 1085 D HA 0.004 4.644 4.640 -0.000 0.000 0.229 1085 D C 0.940 177.199 176.300 -0.068 0.000 1.188 1085 D CA -0.022 53.981 54.000 0.005 0.000 1.028 1085 D CB 0.467 41.210 40.800 -0.095 0.000 1.087 1085 D HN 0.702 nan 8.370 nan 0.000 0.510 1086 E N 2.024 122.227 120.200 0.005 0.000 2.639 1086 E HA -0.464 3.886 4.350 -0.000 0.000 0.252 1086 E C 0.365 176.937 176.600 -0.047 0.000 1.088 1086 E CA 2.423 58.806 56.400 -0.028 0.000 1.348 1086 E CB 0.070 29.746 29.700 -0.041 0.000 1.203 1086 E HN 0.734 nan 8.360 nan 0.000 0.460 1087 N N -3.247 115.350 118.700 -0.171 0.000 3.395 1087 N HA 0.127 4.867 4.740 -0.000 0.000 0.293 1087 N C -1.225 174.051 175.510 -0.390 0.000 1.489 1087 N CA -0.449 52.550 53.050 -0.085 0.000 0.871 1087 N CB -0.145 38.325 38.487 -0.029 0.000 1.649 1087 N HN 0.020 nan 8.380 nan 0.000 0.501 1088 F N -0.083 119.876 119.950 0.015 0.000 2.605 1088 F HA 0.529 5.055 4.527 -0.000 0.000 0.391 1088 F C 1.143 176.948 175.800 0.009 0.000 1.429 1088 F CA -0.573 57.438 58.000 0.017 0.000 1.138 1088 F CB 0.054 39.073 39.000 0.032 0.000 1.198 1088 F HN 0.399 nan 8.300 nan 0.000 0.516 1089 I N -0.125 120.474 120.570 0.048 0.000 2.315 1089 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 1089 I C 0.789 176.910 176.117 0.007 0.000 1.117 1089 I CA 1.166 62.486 61.300 0.032 0.000 1.404 1089 I CB 0.030 38.032 38.000 0.004 0.000 1.071 1089 I HN 0.023 nan 8.210 nan 0.000 0.419 1090 L N 0.809 122.003 121.223 -0.048 0.000 2.360 1090 L HA 0.362 4.702 4.340 -0.000 0.000 0.271 1090 L C -0.182 176.652 176.870 -0.060 0.000 1.057 1090 L CA -0.493 54.290 54.840 -0.095 0.000 0.803 1090 L CB 1.177 43.100 42.059 -0.226 0.000 1.207 1090 L HN -0.020 nan 8.230 nan 0.000 0.445 1091 K N -0.151 120.213 120.400 -0.061 0.000 2.281 1091 K HA 0.393 4.713 4.320 -0.000 0.000 0.242 1091 K C -0.987 175.565 176.600 -0.081 0.000 0.971 1091 K CA -0.993 55.300 56.287 0.009 0.000 0.834 1091 K CB 1.502 34.039 32.500 0.062 0.000 1.181 1091 K HN 0.429 nan 8.250 nan 0.000 0.435 1092 H N 1.050 120.096 119.070 -0.040 0.000 3.195 1092 H HA 0.003 4.559 4.556 -0.000 0.000 0.241 1092 H C 0.742 176.025 175.328 -0.076 0.000 1.823 1092 H CA 0.059 56.063 56.048 -0.074 0.000 1.466 1092 H CB -0.640 29.061 29.762 -0.102 0.000 1.819 1092 H HN 0.605 nan 8.280 nan 0.000 0.575 1093 T N -1.584 112.973 114.554 0.006 0.000 3.113 1093 T HA 0.245 4.594 4.350 -0.000 0.000 0.263 1093 T C 1.149 175.855 174.700 0.009 0.000 1.143 1093 T CA 0.339 62.443 62.100 0.007 0.000 1.090 1093 T CB 0.288 69.152 68.868 -0.007 0.000 0.922 1093 T HN 0.622 nan 8.240 nan 0.000 0.521 1094 G N 0.783 109.587 108.800 0.008 0.000 2.324 1094 G HA2 0.429 4.388 3.960 -0.000 0.000 0.293 1094 G HA3 0.429 4.388 3.960 -0.000 0.000 0.293 1094 G C -3.397 171.513 174.900 0.016 0.000 1.297 1094 G CA -1.280 43.830 45.100 0.017 0.000 0.853 1094 G HN -0.061 nan 8.290 nan 0.000 0.535 1095 P HA 0.361 nan 4.420 nan 0.000 0.265 1095 P C 1.050 178.349 177.300 -0.001 0.000 1.193 1095 P CA 2.166 65.278 63.100 0.021 0.000 0.765 1095 P CB 1.015 32.728 31.700 0.021 0.000 0.823 1096 G N 2.954 111.752 108.800 -0.004 0.000 2.313 1096 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 1096 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 1096 G C 0.210 175.087 174.900 -0.039 0.000 1.023 1096 G CA -0.536 44.550 45.100 -0.023 0.000 0.626 1096 G HN 0.467 nan 8.290 nan 0.000 0.503 1097 I N 1.843 122.377 120.570 -0.060 0.000 2.906 1097 I HA 0.128 4.298 4.170 -0.000 0.000 0.302 1097 I C 0.532 176.543 176.117 -0.177 0.000 1.220 1097 I CA 0.262 61.481 61.300 -0.135 0.000 1.441 1097 I CB 0.564 38.472 38.000 -0.153 0.000 1.336 1097 I HN 0.293 nan 8.210 nan 0.000 0.565 1098 L N 7.342 128.411 121.223 -0.257 0.000 2.280 1098 L HA 0.449 4.788 4.340 -0.000 0.000 0.287 1098 L C -0.093 176.593 176.870 -0.306 0.000 1.023 1098 L CA 0.446 55.091 54.840 -0.326 0.000 0.819 1098 L CB 1.356 43.094 42.059 -0.534 0.000 1.212 1098 L HN 0.640 nan 8.230 nan 0.000 0.420 1099 S N 4.883 120.318 115.700 -0.442 0.000 2.634 1099 S HA 0.705 5.175 4.470 -0.000 0.000 0.296 1099 S C -0.592 173.855 174.600 -0.254 0.000 1.104 1099 S CA -0.849 57.107 58.200 -0.407 0.000 0.920 1099 S CB 1.158 63.934 63.200 -0.706 0.000 1.111 1099 S HN 0.574 nan 8.310 nan 0.000 0.493 1100 M N 3.060 122.594 119.600 -0.110 0.000 2.162 1100 M HA 0.397 4.876 4.480 -0.000 0.000 0.356 1100 M C 0.341 176.921 176.300 0.467 0.000 1.303 1100 M CA -0.354 54.977 55.300 0.052 0.000 1.116 1100 M CB 0.371 32.818 32.600 -0.255 0.000 1.632 1100 M HN 0.777 nan 8.290 nan 0.000 0.469 1101 A N 4.882 127.995 122.820 0.487 0.000 2.316 1101 A HA 0.667 4.987 4.320 -0.000 0.000 0.284 1101 A C 0.040 177.784 177.584 0.267 0.000 1.115 1101 A CA -0.428 51.838 52.037 0.382 0.000 0.812 1101 A CB 0.308 19.449 19.000 0.236 0.000 1.064 1101 A HN 0.935 nan 8.150 nan 0.000 0.489 1102 N N -1.159 117.705 118.700 0.273 0.000 2.934 1102 N HA 0.596 5.336 4.740 -0.000 0.000 0.253 1102 N C -0.972 174.615 175.510 0.129 0.000 1.466 1102 N CA -0.082 53.068 53.050 0.166 0.000 0.858 1102 N CB 1.322 39.895 38.487 0.143 0.000 1.459 1102 N HN 0.734 nan 8.380 nan 0.000 0.532 1103 A N -0.329 122.529 122.820 0.062 0.000 3.150 1103 A HA 0.755 5.075 4.320 -0.000 0.000 0.328 1103 A C 0.638 178.234 177.584 0.022 0.000 1.104 1103 A CA -0.099 51.962 52.037 0.040 0.000 0.937 1103 A CB -1.314 17.696 19.000 0.016 0.000 1.073 1103 A HN 1.816 nan 8.150 nan 0.000 0.497 1104 G N 1.654 110.467 108.800 0.020 0.000 3.285 1104 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.685 1104 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.685 1104 G C -2.386 172.506 174.900 -0.013 0.000 0.938 1104 G CA -0.681 44.414 45.100 -0.009 0.000 0.778 1104 G HN 0.485 nan 8.290 nan 0.000 0.515 1105 P HA -0.149 nan 4.420 nan 0.000 0.266 1105 P C 0.733 178.045 177.300 0.020 0.000 1.126 1105 P CA 1.512 64.608 63.100 -0.007 0.000 0.751 1105 P CB 0.052 31.723 31.700 -0.048 0.000 0.719 1106 N N 0.426 119.158 118.700 0.053 0.000 2.753 1106 N HA -0.145 4.595 4.740 -0.000 0.000 0.252 1106 N C -0.510 174.999 175.510 -0.002 0.000 1.071 1106 N CA 1.165 54.241 53.050 0.043 0.000 0.690 1106 N CB -1.314 37.206 38.487 0.055 0.000 0.906 1106 N HN 0.639 nan 8.380 nan 0.000 0.552 1107 T N -3.071 111.453 114.554 -0.049 0.000 4.130 1107 T HA 0.126 4.476 4.350 -0.000 0.000 0.262 1107 T C -0.543 174.052 174.700 -0.175 0.000 0.951 1107 T CA -0.666 61.386 62.100 -0.081 0.000 1.180 1107 T CB 0.023 68.871 68.868 -0.034 0.000 1.009 1107 T HN 0.060 nan 8.240 nan 0.000 0.536 1108 N N 1.404 119.868 118.700 -0.394 0.000 2.420 1108 N HA 0.423 5.163 4.740 -0.000 0.000 0.262 1108 N C 0.926 176.002 175.510 -0.723 0.000 1.144 1108 N CA 0.279 52.930 53.050 -0.666 0.000 0.952 1108 N CB 1.806 39.575 38.487 -1.198 0.000 1.081 1108 N HN 0.642 nan 8.380 nan 0.000 0.480 1109 G N 0.908 109.539 108.800 -0.282 0.000 2.529 1109 G HA2 0.013 3.973 3.960 -0.000 0.000 0.220 1109 G HA3 0.013 3.973 3.960 -0.000 0.000 0.220 1109 G C 0.818 175.782 174.900 0.106 0.000 1.976 1109 G CA 0.283 45.335 45.100 -0.080 0.000 0.789 1109 G HN 0.548 nan 8.290 nan 0.000 0.695 1110 S N -1.391 114.398 115.700 0.149 0.000 2.648 1110 S HA 0.260 4.730 4.470 -0.000 0.000 0.270 1110 S C 0.619 175.552 174.600 0.555 0.000 1.082 1110 S CA -0.143 58.270 58.200 0.356 0.000 1.116 1110 S CB 0.109 63.467 63.200 0.264 0.000 1.040 1110 S HN 0.360 nan 8.310 nan 0.000 0.572 1111 Q N 1.166 121.150 119.800 0.307 0.000 2.392 1111 Q HA 0.522 4.862 4.340 -0.000 0.000 0.262 1111 Q C -0.647 175.592 176.000 0.399 0.000 1.003 1111 Q CA 0.149 56.111 55.803 0.265 0.000 0.888 1111 Q CB 0.474 29.274 28.738 0.104 0.000 1.260 1111 Q HN 0.657 nan 8.270 nan 0.000 0.435 1112 F N -0.578 119.564 119.950 0.320 0.000 2.789 1112 F HA 0.761 5.288 4.527 -0.000 0.000 0.319 1112 F C -1.568 174.469 175.800 0.395 0.000 1.168 1112 F CA -1.671 56.553 58.000 0.372 0.000 0.934 1112 F CB 1.093 40.394 39.000 0.501 0.000 1.375 1112 F HN 0.423 nan 8.300 nan 0.000 0.480 1113 F N -0.214 119.927 119.950 0.317 0.000 2.619 1113 F HA 0.811 5.338 4.527 -0.000 0.000 0.308 1113 F C -1.997 173.993 175.800 0.317 0.000 1.097 1113 F CA -1.883 56.218 58.000 0.168 0.000 0.953 1113 F CB 1.331 40.293 39.000 -0.063 0.000 1.287 1113 F HN 0.499 nan 8.300 nan 0.000 0.446 1114 I N 2.940 123.741 120.570 0.385 0.000 2.330 1114 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 1114 I C -0.529 175.684 176.117 0.160 0.000 1.001 1114 I CA -0.685 60.754 61.300 0.233 0.000 1.193 1114 I CB 1.223 39.429 38.000 0.343 0.000 1.345 1114 I HN 0.698 nan 8.210 nan 0.000 0.461 1115 C N 3.883 123.231 119.300 0.079 0.000 2.637 1115 C HA 0.211 4.671 4.460 -0.000 0.000 0.418 1115 C C 1.630 176.658 174.990 0.064 0.000 1.319 1115 C CA -0.327 58.747 59.018 0.093 0.000 1.949 1115 C CB -0.096 27.700 27.740 0.094 0.000 2.639 1115 C HN 0.852 nan 8.230 nan 0.000 0.594 1116 T N -1.088 113.510 114.554 0.073 0.000 3.266 1116 T HA 0.593 4.943 4.350 -0.000 0.000 0.278 1116 T C -0.070 174.685 174.700 0.090 0.000 1.010 1116 T CA 0.328 62.467 62.100 0.064 0.000 0.909 1116 T CB -0.042 68.858 68.868 0.052 0.000 1.122 1116 T HN 1.252 nan 8.240 nan 0.000 0.536 1117 A N 0.684 123.568 122.820 0.107 0.000 2.415 1117 A HA 0.594 4.914 4.320 -0.000 0.000 0.294 1117 A C -1.502 176.141 177.584 0.098 0.000 1.019 1117 A CA -1.162 50.947 52.037 0.121 0.000 0.603 1117 A CB 0.566 19.677 19.000 0.186 0.000 1.382 1117 A HN 0.202 nan 8.150 nan 0.000 0.483 1118 K N 1.365 121.816 120.400 0.086 0.000 2.349 1118 K HA 0.390 4.710 4.320 -0.000 0.000 0.289 1118 K C -0.092 176.440 176.600 -0.114 0.000 1.064 1118 K CA 0.823 57.124 56.287 0.025 0.000 0.947 1118 K CB 0.173 32.704 32.500 0.052 0.000 1.007 1118 K HN 0.822 nan 8.250 nan 0.000 0.478 1119 T N 1.647 115.995 114.554 -0.344 0.000 3.444 1119 T HA 0.084 4.434 4.350 -0.000 0.000 0.265 1119 T C 0.864 174.927 174.700 -1.061 0.000 1.537 1119 T CA -0.743 60.614 62.100 -1.239 0.000 1.530 1119 T CB 0.501 68.878 68.868 -0.819 0.000 0.958 1119 T HN 0.684 nan 8.240 nan 0.000 0.684 1120 E N 1.302 121.179 120.200 -0.539 0.000 2.333 1120 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 1120 E C 1.213 177.763 176.600 -0.084 0.000 1.007 1120 E CA 0.889 57.193 56.400 -0.161 0.000 0.845 1120 E CB -0.582 29.138 29.700 0.033 0.000 0.766 1120 E HN 0.968 nan 8.360 nan 0.000 0.507 1121 W N 1.005 122.326 121.300 0.035 0.000 2.519 1121 W HA 0.169 4.829 4.660 -0.000 0.000 0.266 1121 W C 1.679 178.206 176.519 0.014 0.000 1.253 1121 W CA 0.090 57.444 57.345 0.015 0.000 1.274 1121 W CB -0.634 28.822 29.460 -0.008 0.000 1.114 1121 W HN -0.131 nan 8.180 nan 0.000 0.596 1122 L N 1.286 122.313 121.223 -0.328 0.000 2.591 1122 L HA 0.075 4.415 4.340 -0.000 0.000 0.228 1122 L C 0.139 176.990 176.870 -0.031 0.000 1.133 1122 L CA 0.131 54.880 54.840 -0.153 0.000 0.880 1122 L CB -0.798 40.936 42.059 -0.541 0.000 1.033 1122 L HN -0.194 nan 8.230 nan 0.000 0.450 1123 D N 1.190 121.602 120.400 0.020 0.000 2.401 1123 D HA 0.262 4.902 4.640 -0.000 0.000 0.254 1123 D C 1.250 177.634 176.300 0.139 0.000 1.192 1123 D CA 1.167 55.300 54.000 0.221 0.000 0.885 1123 D CB 1.328 42.232 40.800 0.174 0.000 1.147 1123 D HN 0.261 nan 8.370 nan 0.000 0.478 1124 G N 2.876 111.792 108.800 0.194 0.000 2.217 1124 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.246 1124 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.246 1124 G C 1.114 175.614 174.900 -0.667 0.000 0.990 1124 G CA 0.554 45.541 45.100 -0.187 0.000 0.627 1124 G HN 0.529 nan 8.290 nan 0.000 0.522 1125 K N -0.387 119.878 120.400 -0.224 0.000 2.287 1125 K HA 0.191 4.511 4.320 -0.000 0.000 0.199 1125 K C 0.330 176.861 176.600 -0.116 0.000 1.061 1125 K CA 0.138 56.234 56.287 -0.318 0.000 0.976 1125 K CB 0.247 32.606 32.500 -0.234 0.000 0.898 1125 K HN 0.491 nan 8.250 nan 0.000 0.492 1126 H N 0.402 119.829 119.070 0.596 0.000 2.538 1126 H HA 0.218 4.773 4.556 -0.000 0.000 0.353 1126 H C -0.905 174.732 175.328 0.516 0.000 1.109 1126 H CA -0.908 55.525 56.048 0.642 0.000 1.192 1126 H CB 1.958 32.087 29.762 0.613 0.000 1.555 1126 H HN -0.174 nan 8.280 nan 0.000 0.518 1127 V N 2.347 122.344 119.914 0.139 0.000 2.427 1127 V HA 0.089 4.209 4.120 -0.000 0.000 0.268 1127 V C 0.781 176.745 176.094 -0.217 0.000 1.046 1127 V CA -0.757 61.344 62.300 -0.332 0.000 0.970 1127 V CB 0.169 31.694 31.823 -0.497 0.000 1.001 1127 V HN 0.363 nan 8.190 nan 0.000 0.476 1128 V N 7.020 126.789 119.914 -0.241 0.000 2.488 1128 V HA 0.256 4.376 4.120 -0.000 0.000 0.277 1128 V C 0.561 176.564 176.094 -0.152 0.000 1.046 1128 V CA 0.023 62.156 62.300 -0.278 0.000 0.986 1128 V CB 0.488 32.059 31.823 -0.420 0.000 0.989 1128 V HN 0.966 nan 8.190 nan 0.000 0.475 1129 F N 1.806 121.480 119.950 -0.460 0.000 2.899 1129 F HA 0.807 5.334 4.527 -0.000 0.000 0.337 1129 F C 0.354 175.909 175.800 -0.409 0.000 1.129 1129 F CA -0.988 56.762 58.000 -0.418 0.000 1.128 1129 F CB -0.070 38.799 39.000 -0.219 0.000 1.154 1129 F HN 0.603 nan 8.300 nan 0.000 0.531 1130 G N 0.947 109.387 108.800 -0.600 0.000 2.342 1130 G HA2 0.525 4.485 3.960 -0.000 0.000 0.297 1130 G HA3 0.525 4.485 3.960 -0.000 0.000 0.297 1130 G C -2.161 172.614 174.900 -0.209 0.000 1.313 1130 G CA -0.807 44.106 45.100 -0.311 0.000 0.830 1130 G HN 0.335 nan 8.290 nan 0.000 0.506 1131 K N -1.169 119.236 120.400 0.009 0.000 2.562 1131 K HA 0.648 4.968 4.320 -0.000 0.000 0.267 1131 K C -0.860 175.720 176.600 -0.034 0.000 0.938 1131 K CA -0.876 55.402 56.287 -0.015 0.000 0.840 1131 K CB 1.445 33.954 32.500 0.015 0.000 1.390 1131 K HN 0.665 nan 8.250 nan 0.000 0.428 1132 V N 4.172 124.030 119.914 -0.093 0.000 2.509 1132 V HA -0.043 4.077 4.120 -0.000 0.000 0.297 1132 V C 0.907 176.901 176.094 -0.166 0.000 1.014 1132 V CA 0.479 62.646 62.300 -0.221 0.000 1.127 1132 V CB 0.005 31.728 31.823 -0.166 0.000 0.925 1132 V HN 0.728 nan 8.190 nan 0.000 0.480 1133 K N 3.597 123.873 120.400 -0.207 0.000 2.078 1133 K HA 0.171 4.490 4.320 -0.000 0.000 0.203 1133 K C 0.280 176.803 176.600 -0.128 0.000 1.043 1133 K CA 0.779 56.984 56.287 -0.137 0.000 0.960 1133 K CB 0.306 32.726 32.500 -0.132 0.000 0.761 1133 K HN 0.687 nan 8.250 nan 0.000 0.448 1134 E N -1.308 118.796 120.200 -0.160 0.000 2.331 1134 E HA 0.339 4.689 4.350 -0.000 0.000 0.275 1134 E C -0.646 175.869 176.600 -0.142 0.000 0.895 1134 E CA -0.318 56.006 56.400 -0.127 0.000 0.753 1134 E CB 2.211 31.846 29.700 -0.109 0.000 1.216 1134 E HN 0.346 nan 8.360 nan 0.000 0.434 1135 G N 1.755 110.493 108.800 -0.104 0.000 2.143 1135 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.175 1135 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.175 1135 G C 0.587 175.437 174.900 -0.083 0.000 1.004 1135 G CA 0.204 45.250 45.100 -0.090 0.000 0.671 1135 G HN 0.480 nan 8.290 nan 0.000 0.512 1136 M N 1.998 121.551 119.600 -0.079 0.000 2.279 1136 M HA 0.031 4.511 4.480 -0.000 0.000 0.264 1136 M C 2.305 178.575 176.300 -0.051 0.000 1.062 1136 M CA 2.219 57.481 55.300 -0.064 0.000 1.099 1136 M CB -0.445 32.123 32.600 -0.054 0.000 1.394 1136 M HN 0.547 nan 8.290 nan 0.000 0.426 1137 N N -0.175 118.496 118.700 -0.048 0.000 2.409 1137 N HA -0.123 4.617 4.740 -0.000 0.000 0.179 1137 N C 1.367 176.851 175.510 -0.043 0.000 1.032 1137 N CA 1.081 54.106 53.050 -0.041 0.000 0.898 1137 N CB -0.368 38.099 38.487 -0.034 0.000 0.971 1137 N HN 0.344 nan 8.380 nan 0.000 0.441 1138 I N 1.026 121.571 120.570 -0.042 0.000 2.500 1138 I HA -0.054 4.116 4.170 -0.000 0.000 0.252 1138 I C 2.123 178.212 176.117 -0.047 0.000 1.142 1138 I CA 0.453 61.735 61.300 -0.031 0.000 1.451 1138 I CB -0.664 37.325 38.000 -0.018 0.000 1.093 1138 I HN -0.041 nan 8.210 nan 0.000 0.430 1139 V N 1.083 120.961 119.914 -0.060 0.000 2.809 1139 V HA -0.134 3.986 4.120 -0.000 0.000 0.256 1139 V C 2.389 178.431 176.094 -0.087 0.000 1.080 1139 V CA 1.175 63.429 62.300 -0.076 0.000 1.102 1139 V CB -0.501 31.289 31.823 -0.055 0.000 0.705 1139 V HN 0.373 nan 8.190 nan 0.000 0.475 1140 E N 0.690 120.841 120.200 -0.081 0.000 2.158 1140 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 1140 E C 2.339 178.840 176.600 -0.164 0.000 0.982 1140 E CA 1.267 57.609 56.400 -0.097 0.000 0.823 1140 E CB -0.361 29.295 29.700 -0.073 0.000 0.766 1140 E HN 0.567 nan 8.360 nan 0.000 0.468 1141 A N 2.216 124.947 122.820 -0.148 0.000 1.898 1141 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 1141 A C 2.280 179.657 177.584 -0.346 0.000 1.181 1141 A CA 1.685 53.602 52.037 -0.200 0.000 0.620 1141 A CB -0.600 18.370 19.000 -0.051 0.000 0.819 1141 A HN 0.336 nan 8.150 nan 0.000 0.442 1142 M N -1.724 117.777 119.600 -0.164 0.000 2.561 1142 M HA 0.239 4.719 4.480 -0.000 0.000 0.238 1142 M C 1.388 177.606 176.300 -0.137 0.000 1.131 1142 M CA 1.483 56.744 55.300 -0.065 0.000 1.046 1142 M CB -0.099 32.476 32.600 -0.041 0.000 1.532 1142 M HN 0.452 nan 8.290 nan 0.000 0.497 1143 E N 1.796 121.865 120.200 -0.218 0.000 2.216 1143 E HA -0.015 4.335 4.350 -0.000 0.000 0.192 1143 E C 1.816 178.294 176.600 -0.205 0.000 0.973 1143 E CA 0.246 56.558 56.400 -0.146 0.000 0.851 1143 E CB 0.224 29.863 29.700 -0.102 0.000 0.804 1143 E HN 0.585 nan 8.360 nan 0.000 0.477 1144 R N -0.220 120.018 120.500 -0.438 0.000 2.241 1144 R HA -0.095 4.245 4.340 -0.000 0.000 0.224 1144 R C 0.416 176.502 176.300 -0.357 0.000 1.101 1144 R CA 0.654 56.468 56.100 -0.476 0.000 0.995 1144 R CB -0.106 29.778 30.300 -0.693 0.000 0.870 1144 R HN 0.120 nan 8.270 nan 0.000 0.463 1145 F N 0.166 120.127 119.950 0.018 0.000 2.986 1145 F HA 0.381 4.908 4.527 -0.000 0.000 0.297 1145 F C 1.008 176.828 175.800 0.033 0.000 1.210 1145 F CA -0.950 57.065 58.000 0.025 0.000 1.346 1145 F CB 0.332 39.346 39.000 0.023 0.000 1.007 1145 F HN -0.120 nan 8.300 nan 0.000 0.512 1146 G N -0.941 107.942 108.800 0.139 0.000 2.730 1146 G HA2 0.528 4.488 3.960 -0.000 0.000 0.289 1146 G HA3 0.528 4.488 3.960 -0.000 0.000 0.289 1146 G C -1.277 173.678 174.900 0.091 0.000 1.341 1146 G CA -0.730 44.437 45.100 0.112 0.000 0.932 1146 G HN 0.096 nan 8.290 nan 0.000 0.481 1147 S N -1.420 114.330 115.700 0.084 0.000 2.648 1147 S HA 0.419 4.889 4.470 -0.000 0.000 0.305 1147 S C 1.305 175.945 174.600 0.068 0.000 1.094 1147 S CA -0.755 57.487 58.200 0.070 0.000 0.983 1147 S CB 1.492 64.731 63.200 0.065 0.000 1.101 1147 S HN 0.438 nan 8.310 nan 0.000 0.514 1148 R N 1.797 122.328 120.500 0.052 0.000 2.159 1148 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 1148 R C 1.484 177.812 176.300 0.047 0.000 1.131 1148 R CA 2.023 58.149 56.100 0.044 0.000 0.982 1148 R CB -1.151 29.161 30.300 0.021 0.000 0.868 1148 R HN 0.868 nan 8.270 nan 0.000 0.453 1149 N N -1.700 117.029 118.700 0.049 0.000 2.405 1149 N HA 0.012 4.751 4.740 -0.000 0.000 0.175 1149 N C 1.152 176.704 175.510 0.071 0.000 1.051 1149 N CA 1.101 54.181 53.050 0.050 0.000 0.899 1149 N CB 0.654 39.164 38.487 0.039 0.000 1.000 1149 N HN 0.144 nan 8.380 nan 0.000 0.451 1150 G N -0.012 108.836 108.800 0.080 0.000 2.705 1150 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.193 1150 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.193 1150 G C -0.284 174.667 174.900 0.085 0.000 1.015 1150 G CA -0.233 44.918 45.100 0.084 0.000 0.743 1150 G HN 0.432 nan 8.290 nan 0.000 0.476 1151 K N 2.977 123.426 120.400 0.082 0.000 2.437 1151 K HA 0.326 4.646 4.320 -0.000 0.000 0.277 1151 K C 0.996 177.652 176.600 0.093 0.000 1.073 1151 K CA 0.754 57.091 56.287 0.084 0.000 1.105 1151 K CB -0.072 32.469 32.500 0.068 0.000 0.881 1151 K HN 0.419 nan 8.250 nan 0.000 0.475 1152 T N 1.358 115.976 114.554 0.107 0.000 2.860 1152 T HA 0.006 4.356 4.350 -0.000 0.000 0.299 1152 T C 0.992 175.760 174.700 0.112 0.000 1.045 1152 T CA -0.723 61.452 62.100 0.126 0.000 1.071 1152 T CB 1.498 70.451 68.868 0.141 0.000 0.985 1152 T HN 0.457 nan 8.240 nan 0.000 0.537 1153 S N 0.648 116.433 115.700 0.142 0.000 2.556 1153 S HA 0.261 4.731 4.470 -0.000 0.000 0.216 1153 S C 0.160 174.768 174.600 0.013 0.000 0.970 1153 S CA -0.115 58.146 58.200 0.102 0.000 0.912 1153 S CB -0.432 62.875 63.200 0.178 0.000 0.790 1153 S HN 0.662 nan 8.310 nan 0.000 0.504 1154 K N -0.139 120.265 120.400 0.008 0.000 2.670 1154 K HA 0.292 4.612 4.320 -0.000 0.000 0.289 1154 K C -1.853 174.755 176.600 0.014 0.000 1.045 1154 K CA -0.879 55.370 56.287 -0.063 0.000 0.834 1154 K CB 0.578 32.923 32.500 -0.258 0.000 1.531 1154 K HN -0.241 nan 8.250 nan 0.000 0.376 1155 K N 2.396 122.801 120.400 0.009 0.000 2.292 1155 K HA 0.338 4.658 4.320 -0.000 0.000 0.270 1155 K C -1.019 175.638 176.600 0.094 0.000 1.062 1155 K CA -0.462 55.865 56.287 0.067 0.000 0.916 1155 K CB 0.284 32.821 32.500 0.062 0.000 1.166 1155 K HN 0.423 nan 8.250 nan 0.000 0.458 1156 I N 4.757 125.422 120.570 0.158 0.000 2.301 1156 I HA 0.260 4.430 4.170 -0.000 0.000 0.292 1156 I C -0.040 176.242 176.117 0.276 0.000 1.046 1156 I CA -0.313 61.111 61.300 0.206 0.000 1.282 1156 I CB 0.435 38.569 38.000 0.223 0.000 1.409 1156 I HN 0.505 nan 8.210 nan 0.000 0.484 1157 T N 6.475 121.160 114.554 0.219 0.000 2.924 1157 T HA 0.595 4.945 4.350 -0.000 0.000 0.291 1157 T C 0.431 175.242 174.700 0.186 0.000 1.045 1157 T CA -0.513 61.704 62.100 0.195 0.000 1.015 1157 T CB 2.342 71.287 68.868 0.129 0.000 1.103 1157 T HN 0.276 nan 8.240 nan 0.000 0.496 1158 I N 2.632 123.263 120.570 0.103 0.000 2.241 1158 I HA 0.223 4.393 4.170 -0.000 0.000 0.294 1158 I C 1.641 177.778 176.117 0.034 0.000 1.145 1158 I CA -0.493 60.812 61.300 0.008 0.000 1.261 1158 I CB 0.410 38.229 38.000 -0.301 0.000 1.475 1158 I HN 0.870 nan 8.210 nan 0.000 0.533 1159 A N 4.382 127.258 122.820 0.092 0.000 1.927 1159 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 1159 A C 0.995 178.628 177.584 0.081 0.000 1.185 1159 A CA 1.704 53.795 52.037 0.090 0.000 0.639 1159 A CB -0.083 18.982 19.000 0.108 0.000 0.820 1159 A HN 0.658 nan 8.150 nan 0.000 0.451 1160 D N -3.719 116.745 120.400 0.106 0.000 2.643 1160 D HA 0.502 5.141 4.640 -0.000 0.000 0.283 1160 D C -1.635 174.682 176.300 0.028 0.000 1.242 1160 D CA 0.489 54.536 54.000 0.079 0.000 0.863 1160 D CB 2.048 42.925 40.800 0.128 0.000 1.382 1160 D HN 0.593 nan 8.370 nan 0.000 0.444 1161 C N -0.411 118.821 119.300 -0.113 0.000 3.181 1161 C HA 1.004 5.464 4.460 -0.000 0.000 0.362 1161 C C -0.062 174.649 174.990 -0.465 0.000 1.125 1161 C CA -0.368 58.443 59.018 -0.345 0.000 1.265 1161 C CB 1.017 28.735 27.740 -0.037 0.000 1.632 1161 C HN 0.743 nan 8.230 nan 0.000 0.525 1162 G N 0.909 109.217 108.800 -0.820 0.000 2.430 1162 G HA2 0.562 4.522 3.960 -0.000 0.000 0.300 1162 G HA3 0.562 4.522 3.960 -0.000 0.000 0.300 1162 G C -2.429 172.327 174.900 -0.240 0.000 1.330 1162 G CA -0.480 44.391 45.100 -0.382 0.000 0.813 1162 G HN 1.078 nan 8.290 nan 0.000 0.487 1163 Q N -0.440 119.362 119.800 0.004 0.000 2.293 1163 Q HA 0.603 4.943 4.340 -0.000 0.000 0.261 1163 Q C -0.011 176.094 176.000 0.174 0.000 0.960 1163 Q CA -0.652 55.206 55.803 0.092 0.000 0.882 1163 Q CB 1.454 30.212 28.738 0.035 0.000 1.275 1163 Q HN 0.424 nan 8.270 nan 0.000 0.445 1164 L N 2.366 123.707 121.223 0.197 0.000 2.664 1164 L HA 0.422 4.762 4.340 -0.000 0.000 0.233 1164 L C 0.459 177.361 176.870 0.053 0.000 1.113 1164 L CA 0.204 55.120 54.840 0.128 0.000 0.896 1164 L CB 0.489 42.608 42.059 0.100 0.000 1.163 1164 L HN 0.719 nan 8.230 nan 0.000 0.497 1165 E N 0.000 120.225 120.200 0.042 0.000 2.725 1165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1165 E CA 0.000 56.405 56.400 0.009 0.000 0.976 1165 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 1165 E HN 0.000 nan 8.360 nan 0.000 0.440