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 2noj_1_A DATA FIRST_RESID 1001 DATA SEQUENCE KHLIVTPSGA GEQNMIGMTP TVIAVHYLDE TEQWEKFGLE KRQGALELIK DATA SEQUENCE KGYTQQLAFR QPSSAFAAFV KRAPSTWLTA YVVKVFSLAV NLIAIDSQVL DATA SEQUENCE cGAVKWLILE KQKPDGVFQE DAPVIHQEMI GGLRNNNEKD MALTAFVLIS DATA SEQUENCE LQEAKDIcEE QVNSLPGSIT KAGDFLEANY MNLQRSYTVA IAGYALAQMX DATA SEQUENCE XXXGPLLNKF LTTAKDKNRW EDPGKQLYNV EATSYALLAL LQLKDFDFVP DATA SEQUENCE PVVRWLNEQX XXXXGYGSTQ ATFMVFQALA QYQKDA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1001 K HA 0.000 nan 4.320 nan 0.000 0.191 1001 K C 0.000 176.748 176.600 0.247 0.000 0.988 1001 K CA 0.000 56.451 56.287 0.273 0.000 0.838 1001 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 1002 H N -0.691 118.446 119.070 0.111 0.000 2.885 1002 H HA 0.351 4.907 4.556 0.000 0.000 0.260 1002 H C 1.464 176.834 175.328 0.071 0.000 0.985 1002 H CA 0.402 56.497 56.048 0.079 0.000 1.210 1002 H CB 0.055 29.855 29.762 0.063 0.000 1.466 1002 H HN 0.254 nan 8.280 nan 0.000 0.493 1003 L N 1.381 122.343 121.223 -0.435 0.000 2.622 1003 L HA 0.152 4.492 4.340 0.000 0.000 0.233 1003 L C 0.517 177.319 176.870 -0.113 0.000 1.156 1003 L CA 0.377 55.023 54.840 -0.324 0.000 0.866 1003 L CB -0.143 41.625 42.059 -0.486 0.000 0.980 1003 L HN 0.111 nan 8.230 nan 0.000 0.448 1004 I N 0.909 121.468 120.570 -0.018 0.000 2.241 1004 I HA 0.138 4.308 4.170 0.000 0.000 0.294 1004 I C -0.478 175.672 176.117 0.055 0.000 1.145 1004 I CA -0.180 61.142 61.300 0.037 0.000 1.261 1004 I CB 0.554 38.617 38.000 0.104 0.000 1.475 1004 I HN -0.195 nan 8.210 nan 0.000 0.533 1005 V N 4.483 124.425 119.914 0.046 0.000 2.513 1005 V HA 0.461 4.581 4.120 0.000 0.000 0.299 1005 V C 0.849 176.978 176.094 0.059 0.000 1.035 1005 V CA -0.583 61.752 62.300 0.058 0.000 0.889 1005 V CB 1.716 33.575 31.823 0.060 0.000 0.988 1005 V HN 0.791 nan 8.190 nan 0.000 0.440 1006 T N 5.931 120.521 114.554 0.060 0.000 2.738 1006 T HA 0.432 4.783 4.350 0.000 0.000 0.293 1006 T C -1.509 173.227 174.700 0.060 0.000 0.913 1006 T CA -1.276 60.859 62.100 0.058 0.000 1.103 1006 T CB -0.045 68.856 68.868 0.056 0.000 0.880 1006 T HN 0.467 nan 8.240 nan 0.000 0.526 1007 P HA 0.298 nan 4.420 nan 0.000 0.266 1007 P C -0.415 176.927 177.300 0.070 0.000 1.195 1007 P CA -0.021 63.120 63.100 0.069 0.000 0.768 1007 P CB 0.743 32.493 31.700 0.082 0.000 0.838 1008 S N 0.477 116.215 115.700 0.063 0.000 2.643 1008 S HA 0.713 5.184 4.470 0.000 0.000 0.266 1008 S C -0.207 174.422 174.600 0.048 0.000 1.130 1008 S CA 0.057 58.300 58.200 0.071 0.000 0.817 1008 S CB 0.985 64.225 63.200 0.067 0.000 1.107 1008 S HN 0.971 nan 8.310 nan 0.000 0.471 1009 G N 0.442 109.283 108.800 0.068 0.000 2.582 1009 G HA2 0.445 4.406 3.960 0.000 0.000 0.222 1009 G HA3 0.445 4.406 3.960 0.000 0.000 0.222 1009 G C 0.165 175.028 174.900 -0.062 0.000 1.311 1009 G CA -0.111 45.001 45.100 0.021 0.000 0.915 1009 G HN 2.030 nan 8.290 nan 0.000 0.528 1010 A N -0.983 121.660 122.820 -0.295 0.000 2.275 1010 A HA 0.782 5.102 4.320 0.000 0.000 0.282 1010 A C 2.245 179.103 177.584 -1.210 0.000 1.275 1010 A CA 1.080 52.531 52.037 -0.975 0.000 0.842 1010 A CB -0.328 18.029 19.000 -1.072 0.000 1.280 1010 A HN 2.555 nan 8.150 nan 0.000 0.508 1011 G N -0.996 106.686 108.800 -1.863 0.000 2.597 1011 G HA2 -0.284 3.677 3.960 0.000 0.000 0.222 1011 G HA3 -0.284 3.677 3.960 0.000 0.000 0.222 1011 G C 1.180 175.868 174.900 -0.354 0.000 1.135 1011 G CA 1.716 46.329 45.100 -0.812 0.000 0.759 1011 G HN 0.830 nan 8.290 nan 0.000 0.595 1012 E N -0.424 119.562 120.200 -0.357 0.000 2.030 1012 E HA -0.001 4.350 4.350 0.000 0.000 0.189 1012 E C 2.655 179.109 176.600 -0.243 0.000 0.974 1012 E CA 0.396 56.679 56.400 -0.195 0.000 0.807 1012 E CB -0.170 29.457 29.700 -0.122 0.000 0.771 1012 E HN 0.397 nan 8.360 nan 0.000 0.451 1013 Q N 0.672 120.255 119.800 -0.361 0.000 2.368 1013 Q HA -0.200 4.140 4.340 0.000 0.000 0.210 1013 Q C 1.746 177.658 176.000 -0.146 0.000 0.982 1013 Q CA 1.149 56.766 55.803 -0.309 0.000 0.884 1013 Q CB -0.157 28.416 28.738 -0.274 0.000 0.933 1013 Q HN 0.126 nan 8.270 nan 0.000 0.460 1014 N N -0.258 118.370 118.700 -0.121 0.000 2.300 1014 N HA -0.090 4.650 4.740 0.000 0.000 0.179 1014 N C 1.523 177.053 175.510 0.033 0.000 1.016 1014 N CA 0.863 53.905 53.050 -0.013 0.000 0.876 1014 N CB 0.154 38.660 38.487 0.031 0.000 0.979 1014 N HN 0.056 nan 8.380 nan 0.000 0.432 1015 M N 0.219 119.832 119.600 0.023 0.000 2.254 1015 M HA 0.061 4.541 4.480 0.000 0.000 0.265 1015 M C 1.797 178.175 176.300 0.131 0.000 1.066 1015 M CA 0.724 56.085 55.300 0.101 0.000 1.123 1015 M CB -0.679 32.003 32.600 0.137 0.000 1.388 1015 M HN 0.244 nan 8.290 nan 0.000 0.425 1016 I N -0.406 120.193 120.570 0.049 0.000 2.361 1016 I HA -0.179 3.991 4.170 0.000 0.000 0.251 1016 I C 2.330 178.488 176.117 0.068 0.000 1.133 1016 I CA 1.428 62.753 61.300 0.041 0.000 1.413 1016 I CB -0.921 37.045 38.000 -0.056 0.000 1.073 1016 I HN 0.314 nan 8.210 nan 0.000 0.424 1017 G N 0.081 108.915 108.800 0.057 0.000 2.744 1017 G HA2 -0.068 3.892 3.960 0.000 0.000 0.211 1017 G HA3 -0.068 3.892 3.960 0.000 0.000 0.211 1017 G C 1.637 176.587 174.900 0.084 0.000 1.146 1017 G CA -0.025 45.115 45.100 0.066 0.000 0.787 1017 G HN 0.264 nan 8.290 nan 0.000 0.534 1018 M N 0.438 120.100 119.600 0.104 0.000 2.248 1018 M HA 0.050 4.530 4.480 0.000 0.000 0.265 1018 M C 2.470 178.854 176.300 0.139 0.000 1.079 1018 M CA 1.426 56.797 55.300 0.118 0.000 1.150 1018 M CB -0.230 32.454 32.600 0.141 0.000 1.366 1018 M HN 0.085 nan 8.290 nan 0.000 0.433 1019 T N 2.363 117.030 114.554 0.189 0.000 2.570 1019 T HA -0.125 4.225 4.350 0.000 0.000 0.266 1019 T C -0.865 173.957 174.700 0.203 0.000 1.071 1019 T CA 2.135 64.403 62.100 0.280 0.000 1.172 1019 T CB -1.738 67.362 68.868 0.388 0.000 0.864 1019 T HN 0.414 nan 8.240 nan 0.000 0.421 1020 P HA -0.116 nan 4.420 nan 0.000 0.215 1020 P C 1.505 178.779 177.300 -0.043 0.000 1.157 1020 P CA 1.572 64.687 63.100 0.024 0.000 0.874 1020 P CB -0.430 31.276 31.700 0.010 0.000 0.790 1021 T N 0.172 114.726 114.554 0.001 0.000 2.759 1021 T HA -0.082 4.268 4.350 0.000 0.000 0.269 1021 T C 2.016 176.711 174.700 -0.008 0.000 1.042 1021 T CA 1.361 63.455 62.100 -0.010 0.000 1.140 1021 T CB -0.914 67.972 68.868 0.030 0.000 0.864 1021 T HN -0.087 nan 8.240 nan 0.000 0.455 1022 V N 1.357 121.288 119.914 0.028 0.000 2.358 1022 V HA -0.082 4.038 4.120 0.000 0.000 0.246 1022 V C 2.437 178.519 176.094 -0.019 0.000 1.047 1022 V CA 1.086 63.404 62.300 0.030 0.000 1.035 1022 V CB -0.436 31.436 31.823 0.081 0.000 0.658 1022 V HN 0.414 nan 8.190 nan 0.000 0.452 1023 I N 0.360 120.878 120.570 -0.087 0.000 2.353 1023 I HA -0.123 4.047 4.170 0.000 0.000 0.248 1023 I C 2.676 178.703 176.117 -0.150 0.000 1.119 1023 I CA 1.571 62.769 61.300 -0.170 0.000 1.417 1023 I CB -1.567 36.262 38.000 -0.284 0.000 1.078 1023 I HN 0.280 nan 8.210 nan 0.000 0.421 1024 A N 1.179 123.846 122.820 -0.255 0.000 1.852 1024 A HA -0.226 4.094 4.320 0.000 0.000 0.217 1024 A C 2.518 179.929 177.584 -0.290 0.000 1.215 1024 A CA 2.648 54.462 52.037 -0.372 0.000 0.641 1024 A CB -1.244 17.538 19.000 -0.363 0.000 0.838 1024 A HN 0.210 nan 8.150 nan 0.000 0.450 1025 V N -0.263 119.556 119.914 -0.157 0.000 2.324 1025 V HA -0.348 3.773 4.120 0.000 0.000 0.250 1025 V C 2.465 178.581 176.094 0.037 0.000 1.060 1025 V CA 2.828 65.141 62.300 0.022 0.000 1.042 1025 V CB -1.186 30.752 31.823 0.191 0.000 0.650 1025 V HN 0.853 nan 8.190 nan 0.000 0.450 1026 H N -0.888 118.151 119.070 -0.052 0.000 2.265 1026 H HA -0.286 4.270 4.556 0.000 0.000 0.295 1026 H C 2.140 177.458 175.328 -0.016 0.000 1.084 1026 H CA 2.711 58.741 56.048 -0.031 0.000 1.261 1026 H CB -0.491 29.228 29.762 -0.071 0.000 1.360 1026 H HN 0.462 nan 8.280 nan 0.000 0.487 1027 Y N 0.890 121.113 120.300 -0.128 0.000 2.030 1027 Y HA -0.266 4.284 4.550 0.000 0.000 0.274 1027 Y C 2.455 178.193 175.900 -0.270 0.000 1.153 1027 Y CA 2.133 60.134 58.100 -0.165 0.000 1.115 1027 Y CB -0.868 37.528 38.460 -0.107 0.000 0.969 1027 Y HN 0.270 nan 8.280 nan 0.000 0.488 1028 L N -0.073 120.856 121.223 -0.490 0.000 2.189 1028 L HA -0.270 4.070 4.340 0.000 0.000 0.214 1028 L C 1.886 178.445 176.870 -0.519 0.000 1.097 1028 L CA 1.617 55.954 54.840 -0.839 0.000 0.764 1028 L CB -0.620 40.399 42.059 -1.733 0.000 0.900 1028 L HN 0.252 nan 8.230 nan 0.000 0.436 1029 D N -0.404 119.870 120.400 -0.210 0.000 2.110 1029 D HA -0.128 4.512 4.640 0.000 0.000 0.202 1029 D C 2.199 178.419 176.300 -0.134 0.000 0.975 1029 D CA 0.840 54.834 54.000 -0.011 0.000 0.839 1029 D CB 0.107 40.912 40.800 0.008 0.000 0.996 1029 D HN 0.147 nan 8.370 nan 0.000 0.464 1030 E N -0.522 119.528 120.200 -0.250 0.000 2.072 1030 E HA -0.079 4.271 4.350 0.000 0.000 0.191 1030 E C 1.927 178.397 176.600 -0.216 0.000 0.985 1030 E CA 1.521 57.786 56.400 -0.225 0.000 0.801 1030 E CB -0.207 29.344 29.700 -0.248 0.000 0.750 1030 E HN 0.356 nan 8.360 nan 0.000 0.452 1031 T N -1.715 112.636 114.554 -0.338 0.000 3.129 1031 T HA 0.037 4.387 4.350 0.000 0.000 0.251 1031 T C -0.098 174.452 174.700 -0.251 0.000 1.117 1031 T CA 0.254 62.151 62.100 -0.337 0.000 1.034 1031 T CB -0.437 68.071 68.868 -0.600 0.000 0.968 1031 T HN 0.177 nan 8.240 nan 0.000 0.526 1032 E N 0.157 120.232 120.200 -0.209 0.000 2.197 1032 E HA -0.230 4.120 4.350 0.000 0.000 0.184 1032 E C 0.684 177.227 176.600 -0.094 0.000 1.439 1032 E CA 0.440 56.787 56.400 -0.090 0.000 0.688 1032 E CB -2.081 27.596 29.700 -0.038 0.000 1.090 1032 E HN 0.851 nan 8.360 nan 0.000 0.341 1033 Q N -0.452 119.229 119.800 -0.198 0.000 2.194 1033 Q HA 0.117 4.457 4.340 0.000 0.000 0.214 1033 Q C 1.099 177.084 176.000 -0.025 0.000 0.838 1033 Q CA 0.269 55.997 55.803 -0.126 0.000 0.972 1033 Q CB -0.642 27.985 28.738 -0.185 0.000 1.131 1033 Q HN 0.594 nan 8.270 nan 0.000 0.498 1034 W N 1.199 122.497 121.300 -0.003 0.000 2.313 1034 W HA -0.218 4.443 4.660 0.001 0.000 0.293 1034 W C 2.634 179.204 176.519 0.086 0.000 1.216 1034 W CA 2.107 59.479 57.345 0.045 0.000 1.223 1034 W CB 0.099 29.551 29.460 -0.014 0.000 1.138 1034 W HN 0.662 nan 8.180 nan 0.000 0.535 1035 E N 0.610 120.971 120.200 0.268 0.000 2.110 1035 E HA -0.208 4.142 4.350 0.000 0.000 0.193 1035 E C 1.832 178.516 176.600 0.141 0.000 0.988 1035 E CA 2.409 58.912 56.400 0.171 0.000 0.804 1035 E CB -1.123 28.639 29.700 0.104 0.000 0.745 1035 E HN 0.411 nan 8.360 nan 0.000 0.458 1036 K N -0.569 119.903 120.400 0.120 0.000 2.305 1036 K HA 0.347 4.667 4.320 0.000 0.000 0.199 1036 K C 1.894 178.551 176.600 0.096 0.000 1.047 1036 K CA 0.958 57.294 56.287 0.082 0.000 0.976 1036 K CB -0.599 31.931 32.500 0.051 0.000 0.765 1036 K HN 0.505 nan 8.250 nan 0.000 0.474 1037 F N 0.478 120.436 119.950 0.013 0.000 2.179 1037 F HA 0.331 4.858 4.527 0.000 0.000 0.292 1037 F C 0.918 176.772 175.800 0.089 0.000 1.089 1037 F CA 1.509 59.511 58.000 0.004 0.000 1.295 1037 F CB 0.775 39.692 39.000 -0.138 0.000 1.041 1037 F HN 0.320 nan 8.300 nan 0.000 0.487 1038 G N 0.476 109.541 108.800 0.442 0.000 2.046 1038 G HA2 0.167 4.127 3.960 0.000 0.000 0.245 1038 G HA3 0.167 4.127 3.960 0.000 0.000 0.245 1038 G C -0.738 174.437 174.900 0.458 0.000 1.723 1038 G CA -0.421 44.884 45.100 0.342 0.000 0.909 1038 G HN 0.215 nan 8.290 nan 0.000 0.737 1039 L N 1.298 122.674 121.223 0.255 0.000 2.341 1039 L HA 0.262 4.603 4.340 0.000 0.000 0.214 1039 L C 2.172 179.073 176.870 0.051 0.000 1.115 1039 L CA 1.958 56.905 54.840 0.178 0.000 0.820 1039 L CB -0.034 42.086 42.059 0.102 0.000 0.944 1039 L HN 0.686 nan 8.230 nan 0.000 0.452 1040 E N -1.477 118.768 120.200 0.075 0.000 2.474 1040 E HA -0.020 4.330 4.350 0.000 0.000 0.194 1040 E C 1.679 178.292 176.600 0.022 0.000 1.041 1040 E CA 0.340 56.749 56.400 0.015 0.000 0.874 1040 E CB -0.197 29.520 29.700 0.028 0.000 0.914 1040 E HN 0.344 nan 8.360 nan 0.000 0.498 1041 K N 0.800 121.276 120.400 0.126 0.000 2.116 1041 K HA 0.034 4.354 4.320 0.000 0.000 0.203 1041 K C 2.072 178.676 176.600 0.007 0.000 1.052 1041 K CA 0.656 57.055 56.287 0.186 0.000 0.952 1041 K CB -0.052 32.750 32.500 0.503 0.000 0.729 1041 K HN -0.011 nan 8.250 nan 0.000 0.446 1042 R N 1.560 121.827 120.500 -0.387 0.000 2.178 1042 R HA -0.306 4.034 4.340 0.000 0.000 0.257 1042 R C 2.357 178.425 176.300 -0.386 0.000 1.163 1042 R CA 2.011 57.571 56.100 -0.900 0.000 0.981 1042 R CB -0.102 29.128 30.300 -1.783 0.000 0.878 1042 R HN 0.091 nan 8.270 nan 0.000 0.454 1043 Q N -0.365 119.278 119.800 -0.260 0.000 2.016 1043 Q HA -0.030 4.310 4.340 0.000 0.000 0.200 1043 Q C 2.005 177.957 176.000 -0.079 0.000 0.978 1043 Q CA 2.248 57.957 55.803 -0.156 0.000 0.833 1043 Q CB -0.912 27.754 28.738 -0.120 0.000 0.895 1043 Q HN 0.439 nan 8.270 nan 0.000 0.427 1044 G N -0.018 108.759 108.800 -0.039 0.000 2.462 1044 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 1044 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 1044 G C 1.409 176.320 174.900 0.017 0.000 1.121 1044 G CA 1.142 46.244 45.100 0.003 0.000 0.758 1044 G HN 0.532 nan 8.290 nan 0.000 0.559 1045 A N 0.524 123.355 122.820 0.018 0.000 1.872 1045 A HA 0.196 4.516 4.320 0.000 0.000 0.214 1045 A C 2.410 180.002 177.584 0.013 0.000 1.187 1045 A CA 1.011 53.075 52.037 0.044 0.000 0.614 1045 A CB -0.397 18.667 19.000 0.106 0.000 0.826 1045 A HN 0.320 nan 8.150 nan 0.000 0.442 1046 L N -0.515 120.692 121.223 -0.027 0.000 2.012 1046 L HA -0.237 4.104 4.340 0.000 0.000 0.210 1046 L C 3.210 180.064 176.870 -0.027 0.000 1.073 1046 L CA 1.886 56.703 54.840 -0.039 0.000 0.748 1046 L CB -0.986 41.026 42.059 -0.079 0.000 0.891 1046 L HN 0.642 nan 8.230 nan 0.000 0.431 1047 E N 0.578 120.764 120.200 -0.023 0.000 2.097 1047 E HA -0.250 4.100 4.350 0.000 0.000 0.196 1047 E C 2.045 178.651 176.600 0.010 0.000 1.000 1047 E CA 1.792 58.186 56.400 -0.010 0.000 0.804 1047 E CB -0.956 28.741 29.700 -0.006 0.000 0.740 1047 E HN 0.524 nan 8.360 nan 0.000 0.454 1048 L N -0.500 120.735 121.223 0.020 0.000 2.093 1048 L HA -0.056 4.285 4.340 0.000 0.000 0.208 1048 L C 2.848 179.743 176.870 0.041 0.000 1.085 1048 L CA 1.194 56.056 54.840 0.036 0.000 0.755 1048 L CB -0.223 41.862 42.059 0.043 0.000 0.904 1048 L HN 0.332 nan 8.230 nan 0.000 0.435 1049 I N 0.207 120.794 120.570 0.028 0.000 2.394 1049 I HA -0.289 3.881 4.170 0.000 0.000 0.251 1049 I C 3.072 179.204 176.117 0.025 0.000 1.136 1049 I CA 1.368 62.684 61.300 0.027 0.000 1.425 1049 I CB -0.521 37.481 38.000 0.002 0.000 1.079 1049 I HN 0.233 nan 8.210 nan 0.000 0.425 1050 K N 1.306 121.713 120.400 0.011 0.000 2.057 1050 K HA -0.187 4.133 4.320 0.000 0.000 0.206 1050 K C 2.092 178.746 176.600 0.091 0.000 1.050 1050 K CA 1.628 57.929 56.287 0.023 0.000 0.935 1050 K CB -0.657 31.840 32.500 -0.005 0.000 0.715 1050 K HN 0.352 nan 8.250 nan 0.000 0.439 1051 K N -0.080 120.361 120.400 0.067 0.000 2.057 1051 K HA -0.086 4.234 4.320 0.000 0.000 0.207 1051 K C 2.404 179.058 176.600 0.091 0.000 1.049 1051 K CA 1.531 57.861 56.287 0.072 0.000 0.931 1051 K CB -0.651 31.883 32.500 0.057 0.000 0.714 1051 K HN 0.335 nan 8.250 nan 0.000 0.440 1052 G N 0.187 109.048 108.800 0.101 0.000 2.408 1052 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 1052 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 1052 G C 1.362 176.349 174.900 0.145 0.000 1.150 1052 G CA 0.868 46.041 45.100 0.121 0.000 0.776 1052 G HN 0.459 nan 8.290 nan 0.000 0.542 1053 Y N 2.290 122.582 120.300 -0.013 0.000 2.030 1053 Y HA -0.233 4.317 4.550 0.000 0.000 0.274 1053 Y C 3.039 178.944 175.900 0.008 0.000 1.153 1053 Y CA 2.539 60.573 58.100 -0.110 0.000 1.115 1053 Y CB -0.796 37.503 38.460 -0.268 0.000 0.969 1053 Y HN 0.200 nan 8.280 nan 0.000 0.488 1054 T N 0.876 115.376 114.554 -0.089 0.000 2.607 1054 T HA -0.302 4.048 4.350 0.000 0.000 0.267 1054 T C 1.729 176.374 174.700 -0.091 0.000 1.049 1054 T CA 2.051 64.061 62.100 -0.149 0.000 1.162 1054 T CB -0.554 68.321 68.868 0.012 0.000 0.863 1054 T HN 0.488 nan 8.240 nan 0.000 0.424 1055 Q N 0.225 120.035 119.800 0.016 0.000 2.376 1055 Q HA -0.201 4.139 4.340 0.000 0.000 0.211 1055 Q C 2.336 178.439 176.000 0.172 0.000 0.986 1055 Q CA 1.186 57.039 55.803 0.083 0.000 0.886 1055 Q CB -0.140 28.680 28.738 0.136 0.000 0.927 1055 Q HN 0.437 nan 8.270 nan 0.000 0.457 1056 Q N 0.389 120.273 119.800 0.141 0.000 2.259 1056 Q HA 0.028 4.368 4.340 0.000 0.000 0.201 1056 Q C 1.740 177.884 176.000 0.241 0.000 0.938 1056 Q CA 0.607 56.584 55.803 0.290 0.000 0.872 1056 Q CB 0.050 28.967 28.738 0.298 0.000 0.971 1056 Q HN 0.348 nan 8.270 nan 0.000 0.494 1057 L N 0.245 121.470 121.223 0.003 0.000 2.129 1057 L HA -0.188 4.152 4.340 0.000 0.000 0.212 1057 L C 2.190 179.004 176.870 -0.093 0.000 1.087 1057 L CA 1.114 55.929 54.840 -0.042 0.000 0.757 1057 L CB -0.674 41.250 42.059 -0.225 0.000 0.896 1057 L HN 0.303 nan 8.230 nan 0.000 0.434 1058 A N -0.547 122.154 122.820 -0.199 0.000 2.070 1058 A HA -0.132 4.189 4.320 0.000 0.000 0.220 1058 A C 1.218 178.444 177.584 -0.596 0.000 1.159 1058 A CA 1.101 52.884 52.037 -0.424 0.000 0.656 1058 A CB -0.514 18.130 19.000 -0.594 0.000 0.800 1058 A HN 0.385 nan 8.150 nan 0.000 0.453 1059 F N -0.241 119.716 119.950 0.012 0.000 2.983 1059 F HA 0.334 4.862 4.527 0.000 0.000 0.307 1059 F C 0.730 176.457 175.800 -0.121 0.000 1.218 1059 F CA -0.270 57.725 58.000 -0.008 0.000 1.323 1059 F CB 0.158 39.178 39.000 0.034 0.000 0.989 1059 F HN 0.014 nan 8.300 nan 0.000 0.509 1060 R N 1.733 122.126 120.500 -0.178 0.000 2.246 1060 R HA 0.306 4.647 4.340 0.000 0.000 0.332 1060 R C -0.147 175.925 176.300 -0.380 0.000 0.974 1060 R CA -0.355 55.435 56.100 -0.517 0.000 0.837 1060 R CB 0.703 30.760 30.300 -0.404 0.000 1.145 1060 R HN 0.356 nan 8.270 nan 0.000 0.467 1061 Q N 4.345 123.887 119.800 -0.430 0.000 2.417 1061 Q HA 0.093 4.433 4.340 0.000 0.000 0.241 1061 Q C -1.677 174.171 176.000 -0.252 0.000 1.008 1061 Q CA -1.698 53.938 55.803 -0.279 0.000 0.901 1061 Q CB 0.768 29.347 28.738 -0.265 0.000 1.259 1061 Q HN 0.432 nan 8.270 nan 0.000 0.489 1062 P HA -0.229 nan 4.420 nan 0.000 0.217 1062 P C 1.059 178.292 177.300 -0.112 0.000 1.148 1062 P CA 1.660 64.694 63.100 -0.110 0.000 0.834 1062 P CB 0.123 31.787 31.700 -0.061 0.000 0.783 1063 S N -3.027 112.584 115.700 -0.149 0.000 2.650 1063 S HA 0.120 4.591 4.470 0.000 0.000 0.219 1063 S C 0.960 175.410 174.600 -0.251 0.000 0.960 1063 S CA 0.485 58.613 58.200 -0.119 0.000 0.925 1063 S CB -0.823 62.353 63.200 -0.039 0.000 0.775 1063 S HN 0.004 nan 8.310 nan 0.000 0.525 1064 S N -0.810 114.694 115.700 -0.327 0.000 3.018 1064 S HA -0.124 4.346 4.470 0.000 0.000 0.274 1064 S C 0.439 174.676 174.600 -0.604 0.000 1.300 1064 S CA 0.602 58.588 58.200 -0.357 0.000 1.179 1064 S CB -2.066 61.061 63.200 -0.122 0.000 1.427 1064 S HN 1.274 nan 8.310 nan 0.000 0.668 1065 A N -0.245 122.027 122.820 -0.914 0.000 2.247 1065 A HA 0.888 5.208 4.320 0.000 0.000 0.313 1065 A C -0.265 176.772 177.584 -0.912 0.000 1.109 1065 A CA -0.257 51.155 52.037 -1.042 0.000 0.890 1065 A CB 0.494 18.330 19.000 -1.939 0.000 1.239 1065 A HN 0.267 nan 8.150 nan 0.000 0.506 1066 F N -1.745 117.984 119.950 -0.368 0.000 2.631 1066 F HA 0.812 5.339 4.527 0.000 0.000 0.328 1066 F C 0.538 176.266 175.800 -0.120 0.000 1.067 1066 F CA 0.271 58.161 58.000 -0.183 0.000 0.969 1066 F CB 2.185 41.094 39.000 -0.152 0.000 1.332 1066 F HN 0.900 nan 8.300 nan 0.000 0.490 1067 A N -0.183 122.709 122.820 0.121 0.000 2.515 1067 A HA 0.663 4.983 4.320 0.000 0.000 0.292 1067 A C -0.021 177.520 177.584 -0.072 0.000 1.065 1067 A CA -0.167 51.898 52.037 0.047 0.000 0.641 1067 A CB 0.155 19.182 19.000 0.046 0.000 1.306 1067 A HN 1.081 nan 8.150 nan 0.000 0.441 1068 A N -0.432 122.267 122.820 -0.202 0.000 1.902 1068 A HA 0.426 4.746 4.320 0.000 0.000 0.217 1068 A C 0.359 177.332 177.584 -1.018 0.000 1.181 1068 A CA 1.615 53.262 52.037 -0.651 0.000 0.623 1068 A CB -0.437 18.183 19.000 -0.634 0.000 0.818 1068 A HN 0.919 nan 8.150 nan 0.000 0.443 1069 F N -3.076 116.898 119.950 0.040 0.000 2.563 1069 F HA 0.455 4.982 4.527 0.000 0.000 0.316 1069 F C 1.066 176.968 175.800 0.171 0.000 1.076 1069 F CA -0.930 57.162 58.000 0.154 0.000 0.921 1069 F CB 1.726 40.785 39.000 0.099 0.000 1.209 1069 F HN -0.192 nan 8.300 nan 0.000 0.462 1070 V N 1.272 121.416 119.914 0.383 0.000 2.568 1070 V HA -0.215 3.905 4.120 0.000 0.000 0.253 1070 V C 2.143 178.319 176.094 0.136 0.000 1.072 1070 V CA 1.640 64.052 62.300 0.186 0.000 1.084 1070 V CB -0.485 31.405 31.823 0.111 0.000 0.676 1070 V HN 0.640 nan 8.190 nan 0.000 0.469 1071 K N -0.144 120.363 120.400 0.178 0.000 2.305 1071 K HA 0.058 4.379 4.320 0.000 0.000 0.199 1071 K C 1.264 177.939 176.600 0.126 0.000 1.047 1071 K CA 0.143 56.501 56.287 0.118 0.000 0.976 1071 K CB -0.094 32.459 32.500 0.087 0.000 0.765 1071 K HN 0.399 nan 8.250 nan 0.000 0.474 1072 R N 0.728 121.341 120.500 0.189 0.000 2.641 1072 R HA 0.198 4.539 4.340 0.000 0.000 0.269 1072 R C -0.544 175.823 176.300 0.112 0.000 1.074 1072 R CA -0.062 56.138 56.100 0.165 0.000 1.133 1072 R CB 0.645 31.081 30.300 0.227 0.000 1.029 1072 R HN -0.024 nan 8.270 nan 0.000 0.488 1073 A N 5.893 128.775 122.820 0.102 0.000 2.511 1073 A HA 0.225 4.545 4.320 0.000 0.000 0.242 1073 A C -1.987 175.661 177.584 0.106 0.000 1.069 1073 A CA -1.160 50.938 52.037 0.101 0.000 0.763 1073 A CB -0.169 18.893 19.000 0.103 0.000 1.001 1073 A HN 0.597 nan 8.150 nan 0.000 0.498 1074 P HA 0.059 nan 4.420 nan 0.000 0.268 1074 P C -0.239 177.176 177.300 0.191 0.000 1.208 1074 P CA 0.131 63.270 63.100 0.066 0.000 0.777 1074 P CB 0.867 32.541 31.700 -0.043 0.000 0.875 1075 S N 0.554 116.360 115.700 0.178 0.000 2.478 1075 S HA 0.312 4.782 4.470 0.000 0.000 0.312 1075 S C 1.213 176.018 174.600 0.341 0.000 1.094 1075 S CA -0.435 57.916 58.200 0.252 0.000 1.081 1075 S CB 0.413 63.739 63.200 0.209 0.000 1.007 1075 S HN 0.392 nan 8.310 nan 0.000 0.475 1076 T N 3.980 118.771 114.554 0.394 0.000 2.746 1076 T HA -0.102 4.248 4.350 0.000 0.000 0.267 1076 T C 1.209 176.093 174.700 0.306 0.000 1.039 1076 T CA 1.477 63.817 62.100 0.400 0.000 1.142 1076 T CB -0.395 68.642 68.868 0.281 0.000 0.866 1076 T HN 0.849 nan 8.240 nan 0.000 0.444 1077 W N 1.467 122.837 121.300 0.117 0.000 2.378 1077 W HA 0.011 4.671 4.660 0.000 0.000 0.313 1077 W C 1.989 178.574 176.519 0.109 0.000 1.197 1077 W CA 0.466 57.839 57.345 0.045 0.000 1.304 1077 W CB -0.660 28.710 29.460 -0.151 0.000 1.148 1077 W HN 0.113 nan 8.180 nan 0.000 0.494 1078 L N 0.679 122.061 121.223 0.266 0.000 2.012 1078 L HA -0.197 4.143 4.340 0.000 0.000 0.210 1078 L C 2.349 179.164 176.870 -0.091 0.000 1.073 1078 L CA 2.814 57.697 54.840 0.071 0.000 0.748 1078 L CB -1.417 40.768 42.059 0.210 0.000 0.891 1078 L HN -0.036 nan 8.230 nan 0.000 0.431 1079 T N -0.154 114.425 114.554 0.041 0.000 2.684 1079 T HA -0.217 4.133 4.350 0.000 0.000 0.267 1079 T C 1.871 176.505 174.700 -0.109 0.000 1.036 1079 T CA 1.557 63.688 62.100 0.051 0.000 1.148 1079 T CB -0.547 68.419 68.868 0.163 0.000 0.863 1079 T HN 0.558 nan 8.240 nan 0.000 0.436 1080 A N 0.154 122.930 122.820 -0.072 0.000 1.930 1080 A HA -0.078 4.242 4.320 0.000 0.000 0.217 1080 A C 2.097 179.508 177.584 -0.289 0.000 1.175 1080 A CA 1.406 53.348 52.037 -0.159 0.000 0.627 1080 A CB -0.922 18.062 19.000 -0.026 0.000 0.815 1080 A HN 0.554 nan 8.150 nan 0.000 0.443 1081 Y N 0.752 120.759 120.300 -0.488 0.000 2.114 1081 Y HA -0.175 4.376 4.550 0.000 0.000 0.284 1081 Y C 2.470 178.013 175.900 -0.594 0.000 1.143 1081 Y CA 1.643 59.371 58.100 -0.621 0.000 1.135 1081 Y CB -0.580 37.244 38.460 -1.061 0.000 0.980 1081 Y HN 0.066 nan 8.280 nan 0.000 0.499 1082 V N -0.803 118.658 119.914 -0.756 0.000 2.324 1082 V HA -0.367 3.753 4.120 0.000 0.000 0.250 1082 V C 2.439 177.894 176.094 -1.066 0.000 1.060 1082 V CA 1.803 63.402 62.300 -1.168 0.000 1.042 1082 V CB -1.186 29.643 31.823 -1.657 0.000 0.650 1082 V HN 0.327 nan 8.190 nan 0.000 0.450 1083 V N 1.241 120.744 119.914 -0.685 0.000 2.252 1083 V HA -0.367 3.753 4.120 0.000 0.000 0.249 1083 V C 2.513 178.419 176.094 -0.312 0.000 1.056 1083 V CA 2.812 64.873 62.300 -0.398 0.000 1.022 1083 V CB -0.992 30.668 31.823 -0.272 0.000 0.641 1083 V HN 0.817 nan 8.190 nan 0.000 0.445 1084 K N -0.082 120.073 120.400 -0.408 0.000 2.062 1084 K HA -0.083 4.237 4.320 0.000 0.000 0.205 1084 K C 2.002 178.497 176.600 -0.175 0.000 1.051 1084 K CA 1.598 57.714 56.287 -0.285 0.000 0.941 1084 K CB -0.854 31.440 32.500 -0.344 0.000 0.719 1084 K HN 0.234 nan 8.250 nan 0.000 0.440 1085 V N 1.166 120.841 119.914 -0.398 0.000 2.255 1085 V HA -0.242 3.878 4.120 0.000 0.000 0.247 1085 V C 2.274 178.466 176.094 0.164 0.000 1.051 1085 V CA 1.827 64.081 62.300 -0.078 0.000 1.018 1085 V CB -0.642 31.039 31.823 -0.238 0.000 0.641 1085 V HN 0.242 nan 8.190 nan 0.000 0.445 1086 F N 0.888 120.742 119.950 -0.159 0.000 2.161 1086 F HA -0.143 4.384 4.527 0.000 0.000 0.300 1086 F C 2.700 178.461 175.800 -0.065 0.000 1.089 1086 F CA 1.522 59.473 58.000 -0.082 0.000 1.282 1086 F CB -1.356 37.605 39.000 -0.066 0.000 1.010 1086 F HN 0.125 nan 8.300 nan 0.000 0.485 1087 S N -0.164 115.607 115.700 0.118 0.000 2.423 1087 S HA -0.112 4.358 4.470 0.000 0.000 0.231 1087 S C 1.980 176.605 174.600 0.041 0.000 1.014 1087 S CA 0.518 58.750 58.200 0.054 0.000 0.965 1087 S CB -0.379 62.827 63.200 0.010 0.000 0.785 1087 S HN 0.195 nan 8.310 nan 0.000 0.495 1088 L N 1.120 122.370 121.223 0.044 0.000 2.341 1088 L HA 0.297 4.637 4.340 0.000 0.000 0.214 1088 L C 1.947 178.832 176.870 0.025 0.000 1.115 1088 L CA 0.796 55.638 54.840 0.002 0.000 0.820 1088 L CB -0.650 41.361 42.059 -0.080 0.000 0.944 1088 L HN 0.264 nan 8.230 nan 0.000 0.452 1089 A N -1.413 121.420 122.820 0.022 0.000 2.345 1089 A HA 0.158 4.478 4.320 0.000 0.000 0.225 1089 A C 1.821 179.360 177.584 -0.074 0.000 1.243 1089 A CA 0.616 52.639 52.037 -0.023 0.000 0.875 1089 A CB -0.703 18.262 19.000 -0.059 0.000 0.929 1089 A HN 0.263 nan 8.150 nan 0.000 0.502 1090 V N -2.529 117.358 119.914 -0.044 0.000 3.305 1090 V HA -0.034 4.086 4.120 0.000 0.000 0.269 1090 V C 0.743 176.807 176.094 -0.049 0.000 1.157 1090 V CA 1.727 63.990 62.300 -0.063 0.000 1.157 1090 V CB -0.761 31.045 31.823 -0.028 0.000 0.772 1090 V HN 0.508 nan 8.190 nan 0.000 0.498 1091 N N -0.204 118.483 118.700 -0.022 0.000 2.187 1091 N HA 0.374 5.114 4.740 0.000 0.000 0.212 1091 N C 1.032 176.530 175.510 -0.020 0.000 1.152 1091 N CA 0.298 53.340 53.050 -0.012 0.000 0.872 1091 N CB 1.298 39.799 38.487 0.023 0.000 1.025 1091 N HN 0.478 nan 8.380 nan 0.000 0.514 1092 L N -0.236 120.961 121.223 -0.043 0.000 2.600 1092 L HA 0.438 4.778 4.340 0.000 0.000 0.213 1092 L C 0.828 177.641 176.870 -0.095 0.000 1.045 1092 L CA 0.395 55.206 54.840 -0.048 0.000 0.863 1092 L CB 0.299 42.345 42.059 -0.021 0.000 1.189 1092 L HN 0.003 nan 8.230 nan 0.000 0.484 1093 I N -3.718 116.763 120.570 -0.148 0.000 3.458 1093 I HA 0.729 4.899 4.170 0.000 0.000 0.316 1093 I C -0.588 175.371 176.117 -0.263 0.000 1.202 1093 I CA -1.258 59.922 61.300 -0.198 0.000 0.929 1093 I CB 1.747 39.602 38.000 -0.242 0.000 1.340 1093 I HN -0.188 nan 8.210 nan 0.000 0.481 1094 A N 2.605 125.249 122.820 -0.293 0.000 2.488 1094 A HA 0.616 4.936 4.320 0.000 0.000 0.249 1094 A C -0.391 176.865 177.584 -0.548 0.000 1.083 1094 A CA 0.153 52.008 52.037 -0.304 0.000 0.768 1094 A CB -0.150 18.723 19.000 -0.212 0.000 1.017 1094 A HN 0.497 nan 8.150 nan 0.000 0.496 1095 I N 2.850 123.195 120.570 -0.374 0.000 2.512 1095 I HA 0.166 4.336 4.170 0.000 0.000 0.287 1095 I C -0.695 175.367 176.117 -0.090 0.000 1.069 1095 I CA -0.604 60.477 61.300 -0.364 0.000 1.056 1095 I CB 1.813 39.656 38.000 -0.263 0.000 1.229 1095 I HN 0.703 nan 8.210 nan 0.000 0.429 1096 D N 4.336 124.768 120.400 0.054 0.000 2.346 1096 D HA 0.018 4.659 4.640 0.000 0.000 0.260 1096 D C 1.346 177.708 176.300 0.103 0.000 1.252 1096 D CA 0.233 54.291 54.000 0.097 0.000 0.895 1096 D CB 1.182 42.078 40.800 0.159 0.000 1.097 1096 D HN 0.586 nan 8.370 nan 0.000 0.489 1097 S N 3.064 118.802 115.700 0.062 0.000 2.442 1097 S HA -0.255 4.215 4.470 0.000 0.000 0.236 1097 S C 1.634 176.282 174.600 0.080 0.000 1.007 1097 S CA 0.981 59.221 58.200 0.065 0.000 0.965 1097 S CB -0.225 62.999 63.200 0.039 0.000 0.773 1097 S HN 0.678 nan 8.310 nan 0.000 0.504 1098 Q N 0.701 120.548 119.800 0.078 0.000 2.124 1098 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 1098 Q C 2.020 178.078 176.000 0.096 0.000 0.977 1098 Q CA 1.720 57.567 55.803 0.073 0.000 0.850 1098 Q CB -0.230 28.542 28.738 0.058 0.000 0.901 1098 Q HN 0.593 nan 8.270 nan 0.000 0.429 1099 V N 0.800 120.797 119.914 0.139 0.000 2.358 1099 V HA -0.237 3.883 4.120 0.000 0.000 0.246 1099 V C 2.245 178.466 176.094 0.212 0.000 1.047 1099 V CA 1.128 63.543 62.300 0.192 0.000 1.035 1099 V CB -0.475 31.526 31.823 0.295 0.000 0.658 1099 V HN 0.305 nan 8.190 nan 0.000 0.452 1100 L N -0.270 121.073 121.223 0.199 0.000 2.056 1100 L HA -0.123 4.217 4.340 0.000 0.000 0.207 1100 L C 2.390 179.323 176.870 0.105 0.000 1.078 1100 L CA 1.985 56.919 54.840 0.156 0.000 0.749 1100 L CB -0.671 41.472 42.059 0.140 0.000 0.901 1100 L HN 0.382 nan 8.230 nan 0.000 0.433 1101 c N -1.042 117.613 118.600 0.093 0.000 2.450 1101 c HA 0.046 4.617 4.570 0.000 0.000 0.279 1101 c C 2.743 176.886 174.090 0.090 0.000 1.335 1101 c CA 0.297 56.672 56.329 0.076 0.000 1.749 1101 c CB -1.780 40.767 42.510 0.062 0.000 1.963 1101 c HN 0.690 nan 8.230 nan 0.000 0.501 1102 G N 0.745 109.602 108.800 0.094 0.000 2.418 1102 G HA2 -0.008 3.953 3.960 0.000 0.000 0.217 1102 G HA3 -0.008 3.953 3.960 0.000 0.000 0.217 1102 G C 1.862 176.833 174.900 0.118 0.000 1.158 1102 G CA 1.018 46.171 45.100 0.089 0.000 0.771 1102 G HN 0.593 nan 8.290 nan 0.000 0.545 1103 A N -0.014 122.884 122.820 0.130 0.000 1.929 1103 A HA 0.180 4.500 4.320 0.000 0.000 0.216 1103 A C 2.573 180.278 177.584 0.202 0.000 1.176 1103 A CA 1.564 53.699 52.037 0.164 0.000 0.628 1103 A CB -0.512 18.622 19.000 0.223 0.000 0.816 1103 A HN 0.225 nan 8.150 nan 0.000 0.444 1104 V N 0.396 120.388 119.914 0.130 0.000 2.343 1104 V HA -0.229 3.891 4.120 0.000 0.000 0.247 1104 V C 3.199 179.376 176.094 0.138 0.000 1.051 1104 V CA 2.584 64.942 62.300 0.098 0.000 1.036 1104 V CB -1.067 30.786 31.823 0.049 0.000 0.654 1104 V HN 0.720 nan 8.190 nan 0.000 0.451 1105 K N -0.997 119.491 120.400 0.146 0.000 2.147 1105 K HA -0.292 4.028 4.320 0.000 0.000 0.205 1105 K C 1.783 178.501 176.600 0.196 0.000 1.049 1105 K CA 1.889 58.261 56.287 0.141 0.000 0.936 1105 K CB -1.308 31.264 32.500 0.119 0.000 0.722 1105 K HN 0.772 nan 8.250 nan 0.000 0.446 1106 W N 0.408 121.731 121.300 0.037 0.000 2.407 1106 W HA 0.067 4.728 4.660 0.000 0.000 0.305 1106 W C 1.507 178.064 176.519 0.063 0.000 1.196 1106 W CA 0.919 58.288 57.345 0.041 0.000 1.311 1106 W CB 0.040 29.518 29.460 0.029 0.000 1.135 1106 W HN 0.138 nan 8.180 nan 0.000 0.514 1107 L N 0.736 122.172 121.223 0.355 0.000 2.551 1107 L HA -0.211 4.130 4.340 0.000 0.000 0.230 1107 L C 1.640 178.589 176.870 0.132 0.000 1.163 1107 L CA 0.997 55.925 54.840 0.146 0.000 0.826 1107 L CB -0.438 41.687 42.059 0.110 0.000 0.943 1107 L HN 0.212 nan 8.230 nan 0.000 0.452 1108 I N -2.312 118.322 120.570 0.107 0.000 3.345 1108 I HA -0.122 4.048 4.170 0.000 0.000 0.258 1108 I C 1.947 178.053 176.117 -0.018 0.000 1.134 1108 I CA 0.103 61.488 61.300 0.141 0.000 1.457 1108 I CB -0.067 38.013 38.000 0.132 0.000 1.425 1108 I HN 0.009 nan 8.210 nan 0.000 0.461 1109 L N 1.238 122.432 121.223 -0.048 0.000 2.261 1109 L HA -0.130 4.210 4.340 0.000 0.000 0.216 1109 L C 1.344 178.116 176.870 -0.163 0.000 1.114 1109 L CA 2.129 56.920 54.840 -0.081 0.000 0.777 1109 L CB -0.281 41.755 42.059 -0.038 0.000 0.910 1109 L HN 0.259 nan 8.230 nan 0.000 0.440 1110 E N -2.163 117.853 120.200 -0.306 0.000 2.743 1110 E HA 0.111 4.461 4.350 0.000 0.000 0.222 1110 E C 0.448 176.785 176.600 -0.438 0.000 0.959 1110 E CA -0.086 56.083 56.400 -0.386 0.000 1.198 1110 E CB 0.440 29.839 29.700 -0.501 0.000 1.100 1110 E HN 0.180 nan 8.360 nan 0.000 0.518 1111 K N 0.516 120.712 120.400 -0.339 0.000 2.517 1111 K HA 0.156 4.476 4.320 0.000 0.000 0.210 1111 K C -0.062 176.542 176.600 0.007 0.000 1.166 1111 K CA 0.051 56.223 56.287 -0.192 0.000 1.030 1111 K CB 1.362 33.718 32.500 -0.240 0.000 0.974 1111 K HN 0.028 nan 8.250 nan 0.000 0.585 1112 Q N 1.979 121.715 119.800 -0.107 0.000 2.347 1112 Q HA 0.181 4.521 4.340 0.000 0.000 0.262 1112 Q C -0.588 175.218 176.000 -0.323 0.000 0.980 1112 Q CA -0.514 55.042 55.803 -0.412 0.000 0.867 1112 Q CB 0.946 29.311 28.738 -0.623 0.000 1.242 1112 Q HN -0.239 nan 8.270 nan 0.000 0.453 1113 K N 3.962 124.168 120.400 -0.324 0.000 2.380 1113 K HA 0.048 4.368 4.320 0.000 0.000 0.267 1113 K C -1.865 174.598 176.600 -0.229 0.000 0.990 1113 K CA -1.386 54.758 56.287 -0.238 0.000 0.946 1113 K CB 0.445 32.807 32.500 -0.230 0.000 0.937 1113 K HN 0.511 nan 8.250 nan 0.000 0.491 1114 P HA -0.168 nan 4.420 nan 0.000 0.225 1114 P C 0.178 177.404 177.300 -0.123 0.000 1.141 1114 P CA 1.377 64.403 63.100 -0.124 0.000 0.774 1114 P CB 0.114 31.763 31.700 -0.086 0.000 0.760 1115 D N -2.867 117.438 120.400 -0.157 0.000 2.571 1115 D HA 0.139 4.779 4.640 0.000 0.000 0.239 1115 D C 0.894 177.080 176.300 -0.190 0.000 1.267 1115 D CA -0.111 53.815 54.000 -0.123 0.000 0.823 1115 D CB -0.400 40.364 40.800 -0.060 0.000 1.056 1115 D HN 0.106 nan 8.370 nan 0.000 0.494 1116 G N 0.207 108.828 108.800 -0.300 0.000 2.147 1116 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 1116 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 1116 G C -0.054 174.465 174.900 -0.635 0.000 1.005 1116 G CA 0.195 45.051 45.100 -0.406 0.000 0.713 1116 G HN 0.362 nan 8.290 nan 0.000 0.515 1117 V N 1.085 120.584 119.914 -0.692 0.000 2.347 1117 V HA 0.602 4.722 4.120 0.000 0.000 0.280 1117 V C 0.143 175.941 176.094 -0.493 0.000 1.021 1117 V CA -0.838 61.024 62.300 -0.731 0.000 0.847 1117 V CB 0.838 32.224 31.823 -0.728 0.000 0.990 1117 V HN 0.229 nan 8.190 nan 0.000 0.444 1118 F N 3.697 123.529 119.950 -0.197 0.000 2.427 1118 F HA 0.475 5.002 4.527 0.000 0.000 0.352 1118 F C 0.760 176.513 175.800 -0.077 0.000 1.100 1118 F CA -0.037 57.899 58.000 -0.107 0.000 1.191 1118 F CB 0.835 39.811 39.000 -0.039 0.000 1.128 1118 F HN 0.430 nan 8.300 nan 0.000 0.533 1119 Q N 1.241 121.105 119.800 0.107 0.000 2.348 1119 Q HA 0.397 4.737 4.340 0.000 0.000 0.271 1119 Q C -1.105 174.951 176.000 0.093 0.000 1.067 1119 Q CA -1.217 54.623 55.803 0.063 0.000 0.839 1119 Q CB 2.517 31.253 28.738 -0.003 0.000 1.354 1119 Q HN 0.421 nan 8.270 nan 0.000 0.447 1120 E N 1.079 121.334 120.200 0.091 0.000 2.073 1120 E HA 0.139 4.489 4.350 0.000 0.000 0.269 1120 E C -0.884 175.765 176.600 0.082 0.000 0.917 1120 E CA -0.078 56.389 56.400 0.112 0.000 0.757 1120 E CB 0.653 30.421 29.700 0.113 0.000 1.111 1120 E HN 0.432 nan 8.360 nan 0.000 0.410 1121 D N 2.997 123.454 120.400 0.096 0.000 2.301 1121 D HA 0.173 4.813 4.640 0.000 0.000 0.206 1121 D C -0.198 176.153 176.300 0.085 0.000 0.979 1121 D CA 0.552 54.598 54.000 0.077 0.000 0.874 1121 D CB 0.574 41.419 40.800 0.074 0.000 0.968 1121 D HN 0.343 nan 8.370 nan 0.000 0.510 1122 A N 1.329 124.217 122.820 0.114 0.000 2.646 1122 A HA 0.528 4.848 4.320 0.000 0.000 0.312 1122 A C -2.670 174.973 177.584 0.098 0.000 1.245 1122 A CA -1.295 50.803 52.037 0.102 0.000 0.755 1122 A CB 0.866 19.939 19.000 0.122 0.000 1.132 1122 A HN -0.164 nan 8.150 nan 0.000 0.458 1123 P HA 0.189 nan 4.420 nan 0.000 0.270 1123 P C 0.406 177.720 177.300 0.024 0.000 1.227 1123 P CA -0.034 63.080 63.100 0.023 0.000 0.788 1123 P CB 0.594 32.282 31.700 -0.021 0.000 0.926 1124 V N 0.032 119.939 119.914 -0.012 0.000 2.732 1124 V HA 0.194 4.314 4.120 0.000 0.000 0.297 1124 V C 1.387 177.453 176.094 -0.047 0.000 1.060 1124 V CA -0.038 62.263 62.300 0.001 0.000 1.038 1124 V CB 0.157 31.977 31.823 -0.005 0.000 1.003 1124 V HN 0.433 nan 8.190 nan 0.000 0.481 1125 I N 1.509 122.062 120.570 -0.029 0.000 2.315 1125 I HA -0.090 4.080 4.170 0.000 0.000 0.248 1125 I C 1.245 177.207 176.117 -0.257 0.000 1.117 1125 I CA 1.099 62.320 61.300 -0.132 0.000 1.404 1125 I CB -0.446 37.465 38.000 -0.148 0.000 1.071 1125 I HN 0.708 nan 8.210 nan 0.000 0.419 1126 H N 3.122 122.132 119.070 -0.101 0.000 2.982 1126 H HA 0.133 4.689 4.556 0.000 0.000 0.261 1126 H C 0.761 175.948 175.328 -0.234 0.000 1.603 1126 H CA -0.146 55.818 56.048 -0.140 0.000 1.398 1126 H CB 0.479 30.158 29.762 -0.138 0.000 1.693 1126 H HN 0.362 nan 8.280 nan 0.000 0.535 1127 Q N 1.403 121.102 119.800 -0.168 0.000 2.234 1127 Q HA -0.167 4.174 4.340 0.000 0.000 0.206 1127 Q C 1.751 177.578 176.000 -0.288 0.000 0.980 1127 Q CA 1.094 56.747 55.803 -0.249 0.000 0.869 1127 Q CB 0.119 28.748 28.738 -0.183 0.000 0.912 1127 Q HN 0.800 nan 8.270 nan 0.000 0.436 1128 E N 0.214 120.274 120.200 -0.234 0.000 2.338 1128 E HA -0.160 4.190 4.350 0.000 0.000 0.197 1128 E C 1.880 178.305 176.600 -0.292 0.000 1.007 1128 E CA 0.869 57.111 56.400 -0.262 0.000 0.849 1128 E CB -0.502 28.948 29.700 -0.417 0.000 0.774 1128 E HN 0.465 nan 8.360 nan 0.000 0.506 1129 M N 1.070 120.479 119.600 -0.319 0.000 2.619 1129 M HA 0.137 4.617 4.480 0.000 0.000 0.251 1129 M C 1.635 177.673 176.300 -0.437 0.000 1.106 1129 M CA 0.887 56.004 55.300 -0.304 0.000 1.086 1129 M CB -0.369 32.091 32.600 -0.234 0.000 1.465 1129 M HN 0.198 nan 8.290 nan 0.000 0.506 1130 I N -1.709 118.455 120.570 -0.677 0.000 3.731 1130 I HA 0.599 4.769 4.170 0.000 0.000 0.341 1130 I C 0.874 176.715 176.117 -0.461 0.000 1.532 1130 I CA -0.243 60.525 61.300 -0.886 0.000 1.163 1130 I CB -0.892 36.061 38.000 -1.745 0.000 1.339 1130 I HN 0.396 nan 8.210 nan 0.000 0.449 1131 G N 2.301 110.938 108.800 -0.273 0.000 2.661 1131 G HA2 -0.404 3.556 3.960 0.000 0.000 0.327 1131 G HA3 -0.404 3.556 3.960 0.000 0.000 0.327 1131 G C 0.885 175.309 174.900 -0.793 0.000 1.320 1131 G CA 0.577 45.512 45.100 -0.274 0.000 0.997 1131 G HN 0.689 nan 8.290 nan 0.000 0.543 1132 G N -0.956 107.207 108.800 -1.063 0.000 2.813 1132 G HA2 0.290 4.250 3.960 0.000 0.000 0.209 1132 G HA3 0.290 4.250 3.960 0.000 0.000 0.209 1132 G C 1.588 175.806 174.900 -1.138 0.000 1.150 1132 G CA 1.084 45.026 45.100 -1.930 0.000 0.785 1132 G HN 0.826 nan 8.290 nan 0.000 0.535 1133 L N 0.629 121.537 121.223 -0.524 0.000 2.549 1133 L HA 0.202 4.543 4.340 0.000 0.000 0.229 1133 L C 2.459 179.142 176.870 -0.312 0.000 1.158 1133 L CA 0.882 55.579 54.840 -0.238 0.000 0.842 1133 L CB -0.279 41.678 42.059 -0.171 0.000 0.952 1133 L HN 0.241 nan 8.230 nan 0.000 0.452 1134 R N 0.351 120.610 120.500 -0.401 0.000 2.115 1134 R HA -0.052 4.288 4.340 0.000 0.000 0.226 1134 R C 0.959 177.171 176.300 -0.148 0.000 1.100 1134 R CA 0.825 56.763 56.100 -0.270 0.000 0.980 1134 R CB -0.471 29.701 30.300 -0.213 0.000 0.875 1134 R HN 0.549 nan 8.270 nan 0.000 0.445 1135 N N 0.686 119.297 118.700 -0.148 0.000 2.399 1135 N HA -0.022 4.718 4.740 0.000 0.000 0.284 1135 N C 0.713 176.197 175.510 -0.043 0.000 1.283 1135 N CA 0.763 53.785 53.050 -0.047 0.000 0.972 1135 N CB -0.957 37.502 38.487 -0.046 0.000 1.328 1135 N HN 0.605 nan 8.380 nan 0.000 0.486 1136 N N 1.939 120.621 118.700 -0.030 0.000 2.106 1136 N HA -0.258 4.482 4.740 0.000 0.000 0.200 1136 N C 1.080 176.594 175.510 0.006 0.000 1.014 1136 N CA 1.968 55.007 53.050 -0.017 0.000 0.891 1136 N CB -1.181 37.300 38.487 -0.011 0.000 1.069 1136 N HN 0.898 nan 8.380 nan 0.000 0.490 1137 N N 1.245 119.954 118.700 0.015 0.000 2.217 1137 N HA 0.198 4.938 4.740 0.000 0.000 0.268 1137 N C -0.376 175.162 175.510 0.047 0.000 1.290 1137 N CA 0.787 53.855 53.050 0.030 0.000 0.831 1137 N CB 0.148 38.654 38.487 0.032 0.000 1.057 1137 N HN 0.657 nan 8.380 nan 0.000 0.481 1138 E N -1.460 118.773 120.200 0.055 0.000 2.340 1138 E HA -0.316 4.035 4.350 0.000 0.000 0.240 1138 E C 0.821 177.476 176.600 0.092 0.000 1.154 1138 E CA 0.731 57.176 56.400 0.075 0.000 0.717 1138 E CB -1.580 28.165 29.700 0.075 0.000 1.250 1138 E HN 0.767 nan 8.360 nan 0.000 0.386 1139 K N 0.290 120.739 120.400 0.080 0.000 2.031 1139 K HA -0.150 4.170 4.320 0.000 0.000 0.205 1139 K C 1.542 178.213 176.600 0.119 0.000 1.049 1139 K CA 1.804 58.138 56.287 0.079 0.000 0.939 1139 K CB -0.244 32.285 32.500 0.048 0.000 0.717 1139 K HN 0.160 nan 8.250 nan 0.000 0.438 1140 D N -0.083 120.403 120.400 0.144 0.000 2.123 1140 D HA -0.105 4.535 4.640 0.000 0.000 0.196 1140 D C 1.992 178.487 176.300 0.324 0.000 0.992 1140 D CA 1.274 55.387 54.000 0.190 0.000 0.833 1140 D CB 0.030 40.970 40.800 0.234 0.000 0.954 1140 D HN 0.291 nan 8.370 nan 0.000 0.455 1141 M N 0.023 119.822 119.600 0.332 0.000 2.200 1141 M HA 0.023 4.503 4.480 0.000 0.000 0.265 1141 M C 2.199 178.620 176.300 0.202 0.000 1.066 1141 M CA 0.775 56.257 55.300 0.303 0.000 1.127 1141 M CB -0.874 31.802 32.600 0.127 0.000 1.379 1141 M HN 0.008 nan 8.290 nan 0.000 0.420 1142 A N 0.321 123.239 122.820 0.163 0.000 1.840 1142 A HA -0.120 4.200 4.320 0.000 0.000 0.214 1142 A C 2.136 179.830 177.584 0.184 0.000 1.198 1142 A CA 1.164 53.288 52.037 0.144 0.000 0.608 1142 A CB -1.040 18.062 19.000 0.170 0.000 0.839 1142 A HN 0.400 nan 8.150 nan 0.000 0.443 1143 L N 0.051 121.389 121.223 0.192 0.000 2.187 1143 L HA -0.102 4.239 4.340 0.000 0.000 0.213 1143 L C 2.189 179.225 176.870 0.277 0.000 1.100 1143 L CA 2.660 57.644 54.840 0.240 0.000 0.765 1143 L CB -0.838 41.335 42.059 0.190 0.000 0.904 1143 L HN 0.369 nan 8.230 nan 0.000 0.437 1144 T N -0.695 114.011 114.554 0.253 0.000 2.942 1144 T HA 0.037 4.387 4.350 0.000 0.000 0.265 1144 T C 1.880 176.723 174.700 0.238 0.000 1.062 1144 T CA 0.928 63.216 62.100 0.312 0.000 1.139 1144 T CB -0.232 68.783 68.868 0.246 0.000 0.883 1144 T HN 0.494 nan 8.240 nan 0.000 0.468 1145 A N 0.837 123.756 122.820 0.165 0.000 1.969 1145 A HA 0.055 4.375 4.320 0.000 0.000 0.218 1145 A C 1.931 179.521 177.584 0.010 0.000 1.169 1145 A CA 0.953 53.021 52.037 0.051 0.000 0.635 1145 A CB -0.796 18.187 19.000 -0.029 0.000 0.810 1145 A HN 0.475 nan 8.150 nan 0.000 0.445 1146 F N 0.654 120.579 119.950 -0.041 0.000 2.060 1146 F HA -0.138 4.389 4.527 0.000 0.000 0.295 1146 F C 2.272 178.014 175.800 -0.097 0.000 1.120 1146 F CA 2.035 60.013 58.000 -0.037 0.000 1.205 1146 F CB -0.487 38.554 39.000 0.069 0.000 0.986 1146 F HN 0.020 nan 8.300 nan 0.000 0.470 1147 V N 0.742 120.603 119.914 -0.088 0.000 2.252 1147 V HA -0.326 3.794 4.120 0.000 0.000 0.249 1147 V C 2.414 178.247 176.094 -0.436 0.000 1.056 1147 V CA 2.020 64.078 62.300 -0.403 0.000 1.022 1147 V CB -0.985 30.381 31.823 -0.763 0.000 0.641 1147 V HN 0.472 nan 8.190 nan 0.000 0.445 1148 L N -0.046 121.037 121.223 -0.232 0.000 1.971 1148 L HA -0.211 4.129 4.340 0.000 0.000 0.215 1148 L C 2.223 178.976 176.870 -0.195 0.000 1.072 1148 L CA 2.109 56.882 54.840 -0.112 0.000 0.758 1148 L CB -0.558 41.512 42.059 0.019 0.000 0.889 1148 L HN 0.249 nan 8.230 nan 0.000 0.433 1149 I N -1.278 119.151 120.570 -0.234 0.000 2.315 1149 I HA -0.361 3.810 4.170 0.000 0.000 0.251 1149 I C 2.417 178.383 176.117 -0.252 0.000 1.125 1149 I CA 1.404 62.552 61.300 -0.254 0.000 1.392 1149 I CB -0.484 37.419 38.000 -0.162 0.000 1.065 1149 I HN 0.277 nan 8.210 nan 0.000 0.424 1150 S N 0.808 116.282 115.700 -0.377 0.000 2.335 1150 S HA -0.060 4.410 4.470 0.000 0.000 0.217 1150 S C 1.958 176.422 174.600 -0.228 0.000 1.032 1150 S CA 1.053 59.040 58.200 -0.356 0.000 0.985 1150 S CB -0.326 62.569 63.200 -0.508 0.000 0.896 1150 S HN 0.322 nan 8.310 nan 0.000 0.445 1151 L N 1.394 122.482 121.223 -0.226 0.000 2.197 1151 L HA -0.255 4.086 4.340 0.000 0.000 0.215 1151 L C 3.084 179.897 176.870 -0.095 0.000 1.095 1151 L CA 1.742 56.498 54.840 -0.140 0.000 0.764 1151 L CB -0.980 41.007 42.059 -0.120 0.000 0.897 1151 L HN 0.460 nan 8.230 nan 0.000 0.436 1152 Q N 0.155 119.886 119.800 -0.115 0.000 2.212 1152 Q HA -0.068 4.272 4.340 0.000 0.000 0.199 1152 Q C 2.177 178.142 176.000 -0.058 0.000 0.950 1152 Q CA 1.280 57.029 55.803 -0.089 0.000 0.863 1152 Q CB -1.000 27.655 28.738 -0.137 0.000 0.944 1152 Q HN 0.666 nan 8.270 nan 0.000 0.465 1153 E N -0.136 120.027 120.200 -0.063 0.000 2.511 1153 E HA 0.507 4.857 4.350 0.000 0.000 0.196 1153 E C 1.629 178.215 176.600 -0.023 0.000 1.066 1153 E CA 0.996 57.383 56.400 -0.022 0.000 0.871 1153 E CB -0.179 29.513 29.700 -0.014 0.000 0.863 1153 E HN 0.963 nan 8.360 nan 0.000 0.520 1154 A N -1.113 121.683 122.820 -0.040 0.000 2.469 1154 A HA 0.513 4.834 4.320 0.000 0.000 0.245 1154 A C 2.184 179.762 177.584 -0.011 0.000 1.221 1154 A CA 1.122 53.145 52.037 -0.023 0.000 0.946 1154 A CB -0.018 18.959 19.000 -0.038 0.000 1.049 1154 A HN 0.483 nan 8.150 nan 0.000 0.529 1155 K N -0.110 120.282 120.400 -0.014 0.000 1.969 1155 K HA -0.172 4.148 4.320 0.000 0.000 0.216 1155 K C 1.853 178.455 176.600 0.003 0.000 1.048 1155 K CA 2.533 58.816 56.287 -0.006 0.000 0.948 1155 K CB -2.023 30.471 32.500 -0.010 0.000 0.726 1155 K HN 0.761 nan 8.250 nan 0.000 0.442 1156 D N 1.172 121.575 120.400 0.005 0.000 2.149 1156 D HA -0.149 4.491 4.640 0.000 0.000 0.194 1156 D C 1.934 178.240 176.300 0.010 0.000 1.001 1156 D CA 1.852 55.858 54.000 0.008 0.000 0.849 1156 D CB -0.387 40.420 40.800 0.011 0.000 0.939 1156 D HN 0.359 nan 8.370 nan 0.000 0.449 1157 I N 0.292 120.869 120.570 0.012 0.000 2.113 1157 I HA -0.089 4.081 4.170 0.000 0.000 0.238 1157 I C 2.183 178.311 176.117 0.019 0.000 1.070 1157 I CA 0.973 62.282 61.300 0.016 0.000 1.332 1157 I CB -1.241 36.772 38.000 0.022 0.000 1.044 1157 I HN 0.373 nan 8.210 nan 0.000 0.402 1158 c N 1.116 119.728 118.600 0.020 0.000 2.492 1158 c HA 0.320 4.890 4.570 0.000 0.000 0.317 1158 c C 2.370 176.472 174.090 0.019 0.000 1.347 1158 c CA 0.197 56.540 56.329 0.024 0.000 1.759 1158 c CB -1.475 41.054 42.510 0.031 0.000 2.127 1158 c HN 0.608 nan 8.230 nan 0.000 0.579 1159 E N 0.856 121.065 120.200 0.014 0.000 2.274 1159 E HA -0.031 4.319 4.350 0.000 0.000 0.194 1159 E C 1.703 178.311 176.600 0.013 0.000 0.996 1159 E CA 1.476 57.883 56.400 0.012 0.000 0.840 1159 E CB -0.343 29.362 29.700 0.009 0.000 0.772 1159 E HN 0.836 nan 8.360 nan 0.000 0.491 1160 E N -0.218 119.990 120.200 0.014 0.000 2.476 1160 E HA 0.117 4.467 4.350 0.000 0.000 0.199 1160 E C 1.761 178.371 176.600 0.017 0.000 1.021 1160 E CA 0.529 56.937 56.400 0.014 0.000 0.907 1160 E CB -0.059 29.648 29.700 0.012 0.000 0.974 1160 E HN 0.652 nan 8.360 nan 0.000 0.489 1161 Q N -0.726 119.086 119.800 0.021 0.000 2.280 1161 Q HA 0.256 4.596 4.340 0.000 0.000 0.228 1161 Q C -0.129 175.888 176.000 0.028 0.000 0.857 1161 Q CA 0.104 55.921 55.803 0.024 0.000 0.939 1161 Q CB 1.915 30.670 28.738 0.029 0.000 1.114 1161 Q HN 0.344 nan 8.270 nan 0.000 0.514 1162 V N 2.295 122.226 119.914 0.028 0.000 2.378 1162 V HA 0.155 4.275 4.120 0.000 0.000 0.288 1162 V C 0.358 176.468 176.094 0.026 0.000 1.016 1162 V CA -0.600 61.719 62.300 0.032 0.000 0.840 1162 V CB 1.483 33.330 31.823 0.039 0.000 0.994 1162 V HN 0.226 nan 8.190 nan 0.000 0.431 1163 N N 2.888 121.602 118.700 0.024 0.000 2.135 1163 N HA -0.125 4.615 4.740 0.000 0.000 0.186 1163 N C 2.057 177.578 175.510 0.018 0.000 1.027 1163 N CA 1.573 54.634 53.050 0.018 0.000 0.849 1163 N CB -0.097 38.399 38.487 0.015 0.000 1.002 1163 N HN 0.755 nan 8.380 nan 0.000 0.425 1164 S N 1.729 117.442 115.700 0.022 0.000 2.402 1164 S HA -0.085 4.385 4.470 0.000 0.000 0.229 1164 S C 2.079 176.697 174.600 0.030 0.000 1.021 1164 S CA 0.469 58.682 58.200 0.022 0.000 0.974 1164 S CB -0.747 62.468 63.200 0.023 0.000 0.800 1164 S HN 0.227 nan 8.310 nan 0.000 0.484 1165 L N 3.656 124.902 121.223 0.038 0.000 2.030 1165 L HA -0.129 4.212 4.340 0.000 0.000 0.222 1165 L C -0.568 176.323 176.870 0.035 0.000 1.082 1165 L CA 2.580 57.445 54.840 0.042 0.000 0.785 1165 L CB -1.376 40.702 42.059 0.031 0.000 0.895 1165 L HN 0.236 nan 8.230 nan 0.000 0.439 1166 P HA -0.079 nan 4.420 nan 0.000 0.217 1166 P C 1.620 178.928 177.300 0.013 0.000 1.151 1166 P CA 2.018 65.127 63.100 0.015 0.000 0.828 1166 P CB -0.359 31.347 31.700 0.010 0.000 0.788 1167 G N -0.113 108.693 108.800 0.010 0.000 2.421 1167 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 1167 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 1167 G C 1.896 176.794 174.900 -0.003 0.000 1.143 1167 G CA 0.851 45.951 45.100 0.000 0.000 0.784 1167 G HN 0.356 nan 8.290 nan 0.000 0.541 1168 S N 0.088 115.797 115.700 0.016 0.000 2.387 1168 S HA -0.013 4.457 4.470 0.000 0.000 0.226 1168 S C 2.394 177.027 174.600 0.055 0.000 1.026 1168 S CA 0.758 58.974 58.200 0.027 0.000 0.972 1168 S CB -0.247 63.019 63.200 0.110 0.000 0.814 1168 S HN 0.355 nan 8.310 nan 0.000 0.477 1169 I N 1.335 121.942 120.570 0.061 0.000 2.099 1169 I HA -0.192 3.978 4.170 0.000 0.000 0.239 1169 I C 2.645 178.782 176.117 0.033 0.000 1.066 1169 I CA 1.751 63.085 61.300 0.055 0.000 1.324 1169 I CB -0.982 37.033 38.000 0.026 0.000 1.037 1169 I HN 0.316 nan 8.210 nan 0.000 0.401 1170 T N 0.526 115.088 114.554 0.015 0.000 2.746 1170 T HA -0.197 4.154 4.350 0.000 0.000 0.267 1170 T C 2.260 176.963 174.700 0.004 0.000 1.039 1170 T CA 1.999 64.103 62.100 0.007 0.000 1.142 1170 T CB -0.505 68.363 68.868 0.001 0.000 0.866 1170 T HN 0.494 nan 8.240 nan 0.000 0.444 1171 K N 1.003 121.394 120.400 -0.014 0.000 2.283 1171 K HA 0.385 4.705 4.320 0.000 0.000 0.202 1171 K C 2.366 178.940 176.600 -0.043 0.000 1.048 1171 K CA 1.311 57.575 56.287 -0.037 0.000 0.948 1171 K CB -0.973 31.480 32.500 -0.078 0.000 0.742 1171 K HN 0.511 nan 8.250 nan 0.000 0.458 1172 A N 0.597 123.400 122.820 -0.027 0.000 1.871 1172 A HA 0.334 4.654 4.320 0.000 0.000 0.211 1172 A C 2.817 180.460 177.584 0.097 0.000 1.207 1172 A CA 1.314 53.354 52.037 0.005 0.000 0.620 1172 A CB -0.953 18.109 19.000 0.103 0.000 0.860 1172 A HN 0.584 nan 8.150 nan 0.000 0.450 1173 G N 0.246 109.088 108.800 0.070 0.000 2.507 1173 G HA2 -0.310 3.651 3.960 0.000 0.000 0.221 1173 G HA3 -0.310 3.651 3.960 0.000 0.000 0.221 1173 G C 1.066 175.999 174.900 0.054 0.000 1.119 1173 G CA 1.476 46.608 45.100 0.054 0.000 0.751 1173 G HN 0.471 nan 8.290 nan 0.000 0.574 1174 D N -0.030 120.405 120.400 0.059 0.000 2.103 1174 D HA -0.087 4.553 4.640 0.000 0.000 0.199 1174 D C 1.989 178.329 176.300 0.066 0.000 0.978 1174 D CA 0.453 54.481 54.000 0.046 0.000 0.829 1174 D CB -0.538 40.286 40.800 0.039 0.000 0.981 1174 D HN 0.282 nan 8.370 nan 0.000 0.464 1175 F N 1.916 121.848 119.950 -0.030 0.000 2.085 1175 F HA -0.257 4.271 4.527 0.001 0.000 0.299 1175 F C 2.122 177.914 175.800 -0.013 0.000 1.096 1175 F CA 1.473 59.457 58.000 -0.027 0.000 1.227 1175 F CB -0.393 38.583 39.000 -0.040 0.000 0.983 1175 F HN -0.100 nan 8.300 nan 0.000 0.482 1176 L N -0.271 120.971 121.223 0.032 0.000 2.141 1176 L HA -0.179 4.161 4.340 0.000 0.000 0.209 1176 L C 2.482 179.288 176.870 -0.105 0.000 1.094 1176 L CA 1.777 56.579 54.840 -0.064 0.000 0.763 1176 L CB -0.853 41.235 42.059 0.049 0.000 0.908 1176 L HN 0.269 nan 8.230 nan 0.000 0.437 1177 E N 0.596 120.759 120.200 -0.063 0.000 2.107 1177 E HA -0.169 4.181 4.350 0.000 0.000 0.191 1177 E C 2.202 178.755 176.600 -0.079 0.000 0.982 1177 E CA 0.918 57.286 56.400 -0.053 0.000 0.809 1177 E CB 0.082 29.767 29.700 -0.025 0.000 0.756 1177 E HN 0.437 nan 8.360 nan 0.000 0.459 1178 A N 0.779 123.530 122.820 -0.114 0.000 2.066 1178 A HA -0.057 4.263 4.320 0.000 0.000 0.218 1178 A C 1.396 178.883 177.584 -0.163 0.000 1.157 1178 A CA 0.911 52.876 52.037 -0.120 0.000 0.670 1178 A CB -0.045 18.886 19.000 -0.115 0.000 0.804 1178 A HN 0.260 nan 8.150 nan 0.000 0.453 1179 N N -2.361 116.197 118.700 -0.237 0.000 2.241 1179 N HA 0.097 4.837 4.740 0.000 0.000 0.238 1179 N C 1.148 176.567 175.510 -0.151 0.000 1.244 1179 N CA 0.716 53.629 53.050 -0.229 0.000 0.880 1179 N CB 0.122 38.371 38.487 -0.397 0.000 1.179 1179 N HN 0.557 nan 8.380 nan 0.000 0.513 1180 Y N 0.924 121.161 120.300 -0.106 0.000 2.200 1180 Y HA -0.016 4.534 4.550 0.000 0.000 0.290 1180 Y C 2.486 178.371 175.900 -0.025 0.000 1.137 1180 Y CA 1.084 59.152 58.100 -0.053 0.000 1.163 1180 Y CB -0.485 37.959 38.460 -0.027 0.000 0.988 1180 Y HN 0.033 nan 8.280 nan 0.000 0.518 1181 M N 0.233 119.818 119.600 -0.025 0.000 2.358 1181 M HA -0.093 4.387 4.480 0.000 0.000 0.264 1181 M C 0.483 176.776 176.300 -0.011 0.000 1.064 1181 M CA 0.499 55.794 55.300 -0.008 0.000 1.093 1181 M CB -1.533 31.061 32.600 -0.010 0.000 1.401 1181 M HN 0.605 nan 8.290 nan 0.000 0.440 1182 N N 0.857 119.540 118.700 -0.029 0.000 2.758 1182 N HA 0.316 5.056 4.740 0.000 0.000 0.293 1182 N C -0.881 174.619 175.510 -0.017 0.000 1.273 1182 N CA -0.155 52.881 53.050 -0.025 0.000 1.022 1182 N CB 0.378 38.841 38.487 -0.040 0.000 1.334 1182 N HN 0.206 nan 8.380 nan 0.000 0.519 1183 L N 0.824 122.045 121.223 -0.003 0.000 2.362 1183 L HA 0.340 4.680 4.340 0.000 0.000 0.275 1183 L C 0.509 177.394 176.870 0.025 0.000 0.998 1183 L CA -0.603 54.243 54.840 0.010 0.000 0.820 1183 L CB 2.041 44.104 42.059 0.007 0.000 1.270 1183 L HN 0.094 nan 8.230 nan 0.000 0.415 1184 Q N 1.018 120.838 119.800 0.033 0.000 2.316 1184 Q HA 0.156 4.496 4.340 0.000 0.000 0.235 1184 Q C 0.775 176.808 176.000 0.056 0.000 0.863 1184 Q CA 0.169 55.995 55.803 0.039 0.000 0.939 1184 Q CB 0.426 29.183 28.738 0.032 0.000 1.108 1184 Q HN 0.637 nan 8.270 nan 0.000 0.522 1185 R N 0.882 121.423 120.500 0.069 0.000 2.229 1185 R HA 0.462 4.802 4.340 0.000 0.000 0.328 1185 R C 1.081 177.448 176.300 0.111 0.000 1.009 1185 R CA -0.004 56.157 56.100 0.101 0.000 0.864 1185 R CB -0.068 30.306 30.300 0.123 0.000 1.085 1185 R HN 0.125 nan 8.270 nan 0.000 0.453 1186 S N 1.222 117.002 115.700 0.134 0.000 2.387 1186 S HA -0.211 4.259 4.470 0.000 0.000 0.230 1186 S C 1.676 176.318 174.600 0.071 0.000 1.035 1186 S CA 1.795 60.081 58.200 0.143 0.000 1.014 1186 S CB -0.549 62.793 63.200 0.238 0.000 0.836 1186 S HN 0.785 nan 8.310 nan 0.000 0.466 1187 Y N 2.661 122.977 120.300 0.027 0.000 2.070 1187 Y HA -0.248 4.302 4.550 0.000 0.000 0.280 1187 Y C 2.638 178.499 175.900 -0.064 0.000 1.148 1187 Y CA 2.097 60.194 58.100 -0.005 0.000 1.125 1187 Y CB -1.035 37.444 38.460 0.033 0.000 0.975 1187 Y HN 0.204 nan 8.280 nan 0.000 0.492 1188 T N 0.389 114.986 114.554 0.071 0.000 2.759 1188 T HA -0.220 4.130 4.350 0.000 0.000 0.269 1188 T C 2.108 176.735 174.700 -0.121 0.000 1.042 1188 T CA 1.744 63.827 62.100 -0.029 0.000 1.140 1188 T CB -1.089 67.816 68.868 0.062 0.000 0.864 1188 T HN 0.393 nan 8.240 nan 0.000 0.455 1189 V N 0.998 120.849 119.914 -0.106 0.000 2.453 1189 V HA 0.242 4.362 4.120 0.000 0.000 0.247 1189 V C 2.717 178.642 176.094 -0.282 0.000 1.048 1189 V CA 2.114 64.340 62.300 -0.125 0.000 1.049 1189 V CB -1.304 30.478 31.823 -0.068 0.000 0.672 1189 V HN 0.484 nan 8.190 nan 0.000 0.457 1190 A N -0.473 122.048 122.820 -0.499 0.000 1.898 1190 A HA -0.086 4.234 4.320 0.000 0.000 0.216 1190 A C 2.361 179.710 177.584 -0.392 0.000 1.181 1190 A CA 1.766 53.339 52.037 -0.773 0.000 0.620 1190 A CB -0.327 18.150 19.000 -0.872 0.000 0.819 1190 A HN 0.679 nan 8.150 nan 0.000 0.442 1191 I N -0.935 119.346 120.570 -0.482 0.000 2.277 1191 I HA -0.074 4.096 4.170 0.000 0.000 0.243 1191 I C 2.535 178.486 176.117 -0.277 0.000 1.094 1191 I CA 1.226 62.188 61.300 -0.563 0.000 1.393 1191 I CB -0.149 37.285 38.000 -0.944 0.000 1.078 1191 I HN 0.283 nan 8.210 nan 0.000 0.417 1192 A N 0.662 123.363 122.820 -0.199 0.000 2.067 1192 A HA -0.036 4.284 4.320 0.000 0.000 0.219 1192 A C 2.235 179.795 177.584 -0.041 0.000 1.158 1192 A CA 1.367 53.350 52.037 -0.089 0.000 0.661 1192 A CB -1.367 17.604 19.000 -0.049 0.000 0.801 1192 A HN 0.557 nan 8.150 nan 0.000 0.452 1193 G N -0.923 107.875 108.800 -0.005 0.000 2.511 1193 G HA2 -0.311 3.649 3.960 0.000 0.000 0.216 1193 G HA3 -0.311 3.649 3.960 0.000 0.000 0.216 1193 G C 1.522 176.429 174.900 0.012 0.000 1.218 1193 G CA 1.270 46.408 45.100 0.064 0.000 0.788 1193 G HN 0.545 nan 8.290 nan 0.000 0.560 1194 Y N 2.475 122.742 120.300 -0.054 0.000 2.193 1194 Y HA -0.116 4.434 4.550 0.000 0.000 0.285 1194 Y C 2.864 178.747 175.900 -0.028 0.000 1.166 1194 Y CA 1.080 59.167 58.100 -0.022 0.000 1.181 1194 Y CB -0.791 37.739 38.460 0.117 0.000 0.976 1194 Y HN 0.270 nan 8.280 nan 0.000 0.520 1195 A N 0.543 123.293 122.820 -0.117 0.000 1.892 1195 A HA -0.170 4.150 4.320 0.000 0.000 0.218 1195 A C 2.632 180.121 177.584 -0.158 0.000 1.188 1195 A CA 3.253 55.167 52.037 -0.206 0.000 0.631 1195 A CB -1.606 17.329 19.000 -0.109 0.000 0.822 1195 A HN 0.713 nan 8.150 nan 0.000 0.447 1196 L N -1.506 119.661 121.223 -0.094 0.000 2.068 1196 L HA 0.437 4.777 4.340 0.000 0.000 0.204 1196 L C 2.900 179.720 176.870 -0.083 0.000 1.076 1196 L CA 2.094 56.890 54.840 -0.072 0.000 0.753 1196 L CB -2.189 39.841 42.059 -0.048 0.000 0.910 1196 L HN 0.740 nan 8.230 nan 0.000 0.439 1197 A N -0.403 122.361 122.820 -0.094 0.000 2.194 1197 A HA -0.041 4.279 4.320 0.000 0.000 0.220 1197 A C 2.252 179.804 177.584 -0.052 0.000 1.162 1197 A CA 2.114 54.103 52.037 -0.081 0.000 0.674 1197 A CB -0.968 17.979 19.000 -0.088 0.000 0.789 1197 A HN 1.320 nan 8.150 nan 0.000 0.470 1198 Q N -2.575 117.163 119.800 -0.103 0.000 2.415 1198 Q HA 0.593 4.933 4.340 0.000 0.000 0.206 1198 Q C 0.582 176.540 176.000 -0.071 0.000 0.946 1198 Q CA 1.561 57.297 55.803 -0.113 0.000 0.951 1198 Q CB -1.092 27.497 28.738 -0.247 0.000 1.026 1198 Q HN 1.577 nan 8.270 nan 0.000 0.510 1205 P HA 0.115 nan 4.420 nan 0.000 0.218 1205 P C 2.020 179.351 177.300 0.051 0.000 1.152 1205 P CA 0.766 63.888 63.100 0.036 0.000 0.826 1205 P CB 0.134 31.849 31.700 0.024 0.000 0.790 1206 L N -0.862 120.389 121.223 0.046 0.000 1.989 1206 L HA -0.161 4.179 4.340 0.000 0.000 0.211 1206 L C 2.751 179.687 176.870 0.111 0.000 1.071 1206 L CA 1.048 55.925 54.840 0.062 0.000 0.749 1206 L CB -1.239 40.841 42.059 0.035 0.000 0.890 1206 L HN -0.056 nan 8.230 nan 0.000 0.431 1207 L N 0.809 122.086 121.223 0.090 0.000 2.265 1207 L HA -0.200 4.141 4.340 0.000 0.000 0.215 1207 L C 2.582 179.562 176.870 0.183 0.000 1.117 1207 L CA 2.105 57.019 54.840 0.123 0.000 0.782 1207 L CB -0.962 41.130 42.059 0.056 0.000 0.914 1207 L HN 0.394 nan 8.230 nan 0.000 0.441 1208 N N -0.810 117.969 118.700 0.132 0.000 2.376 1208 N HA -0.155 4.585 4.740 0.000 0.000 0.177 1208 N C 1.869 177.462 175.510 0.139 0.000 1.024 1208 N CA 1.054 54.176 53.050 0.120 0.000 0.893 1208 N CB -0.333 38.197 38.487 0.073 0.000 0.980 1208 N HN 0.256 nan 8.380 nan 0.000 0.439 1209 K N 0.415 120.903 120.400 0.147 0.000 2.097 1209 K HA 0.055 4.375 4.320 0.000 0.000 0.205 1209 K C 1.467 178.200 176.600 0.222 0.000 1.050 1209 K CA 0.979 57.352 56.287 0.143 0.000 0.938 1209 K CB -0.910 31.657 32.500 0.112 0.000 0.718 1209 K HN 0.423 nan 8.250 nan 0.000 0.442 1210 F N 0.319 120.357 119.950 0.147 0.000 2.333 1210 F HA -0.042 4.485 4.527 -0.000 0.000 0.300 1210 F C 1.804 177.884 175.800 0.466 0.000 1.083 1210 F CA 1.509 59.667 58.000 0.263 0.000 1.395 1210 F CB -0.043 39.067 39.000 0.183 0.000 1.056 1210 F HN 0.040 nan 8.300 nan 0.000 0.529 1211 L N -0.654 120.744 121.223 0.292 0.000 2.185 1211 L HA 0.173 4.513 4.340 0.000 0.000 0.198 1211 L C 2.506 179.316 176.870 -0.100 0.000 1.079 1211 L CA 1.775 56.654 54.840 0.065 0.000 0.780 1211 L CB -2.200 39.930 42.059 0.119 0.000 0.955 1211 L HN 0.262 nan 8.230 nan 0.000 0.462 1212 T N -2.141 112.405 114.554 -0.014 0.000 3.118 1212 T HA -0.015 4.335 4.350 0.000 0.000 0.269 1212 T C 1.674 176.344 174.700 -0.051 0.000 1.166 1212 T CA 1.823 63.898 62.100 -0.043 0.000 1.073 1212 T CB -0.872 67.994 68.868 -0.003 0.000 0.884 1212 T HN 0.514 nan 8.240 nan 0.000 0.550 1213 T N 1.053 115.595 114.554 -0.019 0.000 3.081 1213 T HA 0.491 4.841 4.350 0.000 0.000 0.250 1213 T C 1.142 175.793 174.700 -0.082 0.000 1.100 1213 T CA 0.389 62.512 62.100 0.039 0.000 1.038 1213 T CB 0.033 69.021 68.868 0.201 0.000 0.962 1213 T HN 0.604 nan 8.240 nan 0.000 0.516 1214 A N 2.160 124.735 122.820 -0.409 0.000 2.343 1214 A HA 0.598 4.918 4.320 0.000 0.000 0.305 1214 A C 0.630 177.945 177.584 -0.450 0.000 1.308 1214 A CA -0.745 50.847 52.037 -0.741 0.000 0.949 1214 A CB -0.472 17.739 19.000 -1.315 0.000 1.148 1214 A HN 0.411 nan 8.150 nan 0.000 0.545 1215 K N 1.655 121.846 120.400 -0.347 0.000 2.447 1215 K HA 0.434 4.754 4.320 0.000 0.000 0.281 1215 K C 0.814 177.241 176.600 -0.287 0.000 1.031 1215 K CA 1.182 57.319 56.287 -0.250 0.000 1.019 1215 K CB -1.280 31.109 32.500 -0.185 0.000 0.918 1215 K HN 2.199 nan 8.250 nan 0.000 0.476 1216 D N -0.126 120.148 120.400 -0.209 0.000 3.028 1216 D HA 0.007 4.647 4.640 0.000 0.000 0.207 1216 D C 1.287 177.459 176.300 -0.213 0.000 1.100 1216 D CA 2.818 56.710 54.000 -0.180 0.000 0.995 1216 D CB -2.621 38.081 40.800 -0.162 0.000 1.108 1216 D HN 2.497 nan 8.370 nan 0.000 0.421 1217 K N -1.118 119.112 120.400 -0.284 0.000 3.209 1217 K HA -0.233 4.087 4.320 0.000 0.000 0.289 1217 K C 1.125 177.529 176.600 -0.328 0.000 1.191 1217 K CA 2.714 58.821 56.287 -0.301 0.000 0.851 1217 K CB -3.037 29.353 32.500 -0.184 0.000 1.242 1217 K HN 2.354 nan 8.250 nan 0.000 0.480 1218 N N -3.847 114.603 118.700 -0.415 0.000 2.036 1218 N HA 0.331 5.072 4.740 0.000 0.000 0.228 1218 N C 0.271 175.390 175.510 -0.651 0.000 1.368 1218 N CA 0.932 53.751 53.050 -0.385 0.000 0.846 1218 N CB 0.395 38.754 38.487 -0.213 0.000 1.145 1218 N HN 1.536 nan 8.380 nan 0.000 0.502 1219 R N 0.037 120.012 120.500 -0.875 0.000 2.594 1219 R HA 0.580 4.920 4.340 0.000 0.000 0.265 1219 R C -2.196 173.603 176.300 -0.836 0.000 1.070 1219 R CA -0.720 54.698 56.100 -1.137 0.000 0.909 1219 R CB -0.186 29.009 30.300 -1.842 0.000 1.243 1219 R HN 0.270 nan 8.270 nan 0.000 0.455 1220 W N 1.458 122.498 121.300 -0.434 0.000 2.289 1220 W HA 0.596 5.256 4.660 0.001 0.000 0.342 1220 W C 0.674 177.094 176.519 -0.165 0.000 0.958 1220 W CA 0.184 57.383 57.345 -0.244 0.000 1.492 1220 W CB 1.320 30.683 29.460 -0.162 0.000 1.336 1220 W HN 1.070 nan 8.180 nan 0.000 0.371 1221 E N 1.346 121.549 120.200 0.005 0.000 2.263 1221 E HA 0.698 5.048 4.350 0.000 0.000 0.264 1221 E C -1.050 175.608 176.600 0.097 0.000 0.923 1221 E CA -0.792 55.647 56.400 0.065 0.000 0.802 1221 E CB 2.037 31.741 29.700 0.008 0.000 1.228 1221 E HN 0.276 nan 8.360 nan 0.000 0.417 1222 D N 0.523 120.997 120.400 0.124 0.000 2.581 1222 D HA 0.402 5.042 4.640 0.000 0.000 0.232 1222 D C -2.123 174.221 176.300 0.073 0.000 1.143 1222 D CA -1.443 52.620 54.000 0.104 0.000 0.881 1222 D CB 1.996 42.880 40.800 0.140 0.000 1.500 1222 D HN 0.261 nan 8.370 nan 0.000 0.458 1223 P HA 0.033 nan 4.420 nan 0.000 0.314 1223 P C 0.163 177.468 177.300 0.007 0.000 1.521 1223 P CA 0.509 63.625 63.100 0.026 0.000 0.754 1223 P CB -0.126 31.586 31.700 0.020 0.000 1.692 1224 G N -1.066 107.734 108.800 0.001 0.000 3.100 1224 G HA2 0.477 4.437 3.960 0.000 0.000 0.174 1224 G HA3 0.477 4.437 3.960 0.000 0.000 0.174 1224 G C -0.696 174.142 174.900 -0.104 0.000 1.136 1224 G CA -0.283 44.778 45.100 -0.066 0.000 0.881 1224 G HN 0.179 nan 8.290 nan 0.000 0.616 1225 K N 0.224 120.461 120.400 -0.272 0.000 2.367 1225 K HA 0.487 4.807 4.320 0.000 0.000 0.275 1225 K C 1.562 178.087 176.600 -0.124 0.000 1.125 1225 K CA 1.479 57.576 56.287 -0.317 0.000 1.133 1225 K CB -0.898 31.165 32.500 -0.729 0.000 0.875 1225 K HN 1.344 nan 8.250 nan 0.000 0.467 1226 Q N 1.684 121.482 119.800 -0.003 0.000 2.118 1226 Q HA -0.176 4.165 4.340 0.000 0.000 0.211 1226 Q C 2.846 178.952 176.000 0.176 0.000 0.998 1226 Q CA 3.966 59.835 55.803 0.110 0.000 0.872 1226 Q CB -1.591 27.200 28.738 0.088 0.000 0.925 1226 Q HN 1.837 nan 8.270 nan 0.000 0.414 1227 L N -1.051 120.255 121.223 0.138 0.000 2.151 1227 L HA -0.208 4.132 4.340 0.000 0.000 0.215 1227 L C 2.704 179.795 176.870 0.369 0.000 1.084 1227 L CA 2.861 57.829 54.840 0.214 0.000 0.764 1227 L CB -1.941 40.233 42.059 0.191 0.000 0.891 1227 L HN 0.757 nan 8.230 nan 0.000 0.435 1228 Y N 0.645 121.006 120.300 0.102 0.000 2.242 1228 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 1228 Y C 2.797 178.856 175.900 0.266 0.000 1.137 1228 Y CA 1.105 59.269 58.100 0.107 0.000 1.181 1228 Y CB -0.647 37.795 38.460 -0.030 0.000 0.989 1228 Y HN 0.544 nan 8.280 nan 0.000 0.527 1229 N N -0.298 118.659 118.700 0.428 0.000 2.216 1229 N HA -0.120 4.620 4.740 0.000 0.000 0.183 1229 N C 2.088 177.880 175.510 0.469 0.000 1.017 1229 N CA 1.203 54.504 53.050 0.419 0.000 0.861 1229 N CB -0.689 38.025 38.487 0.378 0.000 0.986 1229 N HN 0.167 nan 8.380 nan 0.000 0.428 1230 V N 1.822 121.999 119.914 0.439 0.000 2.324 1230 V HA -0.238 3.882 4.120 0.000 0.000 0.250 1230 V C 2.446 178.721 176.094 0.302 0.000 1.060 1230 V CA 1.766 64.279 62.300 0.355 0.000 1.042 1230 V CB -0.490 31.442 31.823 0.181 0.000 0.650 1230 V HN 0.381 nan 8.190 nan 0.000 0.450 1231 E N -0.054 120.340 120.200 0.324 0.000 2.028 1231 E HA -0.195 4.155 4.350 0.000 0.000 0.191 1231 E C 2.318 179.142 176.600 0.373 0.000 0.988 1231 E CA 1.227 57.827 56.400 0.333 0.000 0.799 1231 E CB -0.258 29.705 29.700 0.440 0.000 0.755 1231 E HN 0.528 nan 8.360 nan 0.000 0.447 1232 A N 0.475 123.553 122.820 0.430 0.000 1.884 1232 A HA -0.242 4.079 4.320 0.000 0.000 0.219 1232 A C 2.407 180.097 177.584 0.177 0.000 1.197 1232 A CA 2.557 54.750 52.037 0.261 0.000 0.637 1232 A CB -1.288 17.930 19.000 0.365 0.000 0.827 1232 A HN 0.401 nan 8.150 nan 0.000 0.450 1233 T N -0.019 114.756 114.554 0.369 0.000 2.881 1233 T HA -0.073 4.277 4.350 0.000 0.000 0.270 1233 T C 2.136 177.039 174.700 0.339 0.000 1.068 1233 T CA 1.449 63.873 62.100 0.540 0.000 1.131 1233 T CB -0.259 68.862 68.868 0.421 0.000 0.871 1233 T HN 0.494 nan 8.240 nan 0.000 0.479 1234 S N 0.582 116.405 115.700 0.205 0.000 2.345 1234 S HA -0.026 4.445 4.470 0.000 0.000 0.219 1234 S C 1.734 176.307 174.600 -0.046 0.000 1.031 1234 S CA 0.748 58.975 58.200 0.045 0.000 0.984 1234 S CB -0.557 62.615 63.200 -0.046 0.000 0.874 1234 S HN 0.467 nan 8.310 nan 0.000 0.451 1235 Y N 2.077 122.354 120.300 -0.038 0.000 2.151 1235 Y HA -0.219 4.331 4.550 0.000 0.000 0.284 1235 Y C 2.692 178.513 175.900 -0.132 0.000 1.166 1235 Y CA 0.904 58.929 58.100 -0.126 0.000 1.163 1235 Y CB -0.817 37.610 38.460 -0.054 0.000 0.974 1235 Y HN 0.282 nan 8.280 nan 0.000 0.511 1236 A N -0.486 122.384 122.820 0.083 0.000 1.898 1236 A HA -0.166 4.154 4.320 0.000 0.000 0.216 1236 A C 2.179 180.017 177.584 0.423 0.000 1.181 1236 A CA 1.529 53.712 52.037 0.243 0.000 0.620 1236 A CB -1.092 17.852 19.000 -0.094 0.000 0.819 1236 A HN 0.410 nan 8.150 nan 0.000 0.442 1237 L N 0.135 121.533 121.223 0.291 0.000 2.013 1237 L HA -0.155 4.185 4.340 0.000 0.000 0.212 1237 L C 2.204 179.121 176.870 0.078 0.000 1.073 1237 L CA 1.838 56.798 54.840 0.199 0.000 0.753 1237 L CB -0.671 41.452 42.059 0.106 0.000 0.890 1237 L HN 0.416 nan 8.230 nan 0.000 0.432 1238 L N -0.744 120.409 121.223 -0.117 0.000 2.191 1238 L HA -0.165 4.175 4.340 0.000 0.000 0.212 1238 L C 2.624 179.403 176.870 -0.151 0.000 1.103 1238 L CA 0.892 55.546 54.840 -0.309 0.000 0.769 1238 L CB -0.989 40.503 42.059 -0.944 0.000 0.908 1238 L HN 0.415 nan 8.230 nan 0.000 0.438 1239 A N 0.643 123.456 122.820 -0.011 0.000 1.877 1239 A HA -0.153 4.167 4.320 0.000 0.000 0.216 1239 A C 2.248 179.838 177.584 0.011 0.000 1.186 1239 A CA 1.297 53.375 52.037 0.069 0.000 0.620 1239 A CB -0.611 18.352 19.000 -0.061 0.000 0.822 1239 A HN 0.325 nan 8.150 nan 0.000 0.443 1240 L N -0.454 120.841 121.223 0.119 0.000 1.971 1240 L HA -0.240 4.100 4.340 0.000 0.000 0.215 1240 L C 2.578 179.505 176.870 0.095 0.000 1.072 1240 L CA 1.579 56.499 54.840 0.132 0.000 0.758 1240 L CB -0.904 41.285 42.059 0.217 0.000 0.889 1240 L HN 0.371 nan 8.230 nan 0.000 0.433 1241 L N -0.617 120.671 121.223 0.109 0.000 2.129 1241 L HA -0.241 4.099 4.340 0.000 0.000 0.212 1241 L C 2.793 179.714 176.870 0.085 0.000 1.087 1241 L CA 0.922 55.823 54.840 0.102 0.000 0.757 1241 L CB -0.693 41.433 42.059 0.110 0.000 0.896 1241 L HN 0.407 nan 8.230 nan 0.000 0.434 1242 Q N 0.131 119.987 119.800 0.092 0.000 2.224 1242 Q HA -0.083 4.257 4.340 0.000 0.000 0.203 1242 Q C 2.126 178.153 176.000 0.046 0.000 0.970 1242 Q CA 1.776 57.633 55.803 0.090 0.000 0.865 1242 Q CB -0.253 28.563 28.738 0.130 0.000 0.922 1242 Q HN 0.635 nan 8.270 nan 0.000 0.445 1243 L N -0.378 120.863 121.223 0.031 0.000 2.693 1243 L HA 0.327 4.667 4.340 0.000 0.000 0.235 1243 L C 1.448 178.338 176.870 0.034 0.000 1.127 1243 L CA 0.796 55.647 54.840 0.018 0.000 0.914 1243 L CB -0.649 41.406 42.059 -0.007 0.000 1.193 1243 L HN 0.177 nan 8.230 nan 0.000 0.502 1244 K N 0.711 121.140 120.400 0.048 0.000 3.104 1244 K HA -0.275 4.045 4.320 0.000 0.000 0.285 1244 K C 0.425 177.061 176.600 0.060 0.000 1.136 1244 K CA 1.387 57.706 56.287 0.054 0.000 0.842 1244 K CB -2.571 29.952 32.500 0.039 0.000 1.217 1244 K HN 1.182 nan 8.250 nan 0.000 0.467 1245 D N -0.340 120.100 120.400 0.066 0.000 2.736 1245 D HA 0.309 4.949 4.640 0.000 0.000 0.228 1245 D C 1.274 177.628 176.300 0.091 0.000 1.077 1245 D CA 0.504 54.548 54.000 0.073 0.000 1.096 1245 D CB -1.681 39.168 40.800 0.082 0.000 1.138 1245 D HN 0.644 nan 8.370 nan 0.000 0.461 1246 F N -0.787 119.215 119.950 0.087 0.000 2.724 1246 F HA 0.272 4.799 4.527 0.000 0.000 0.297 1246 F C 2.028 177.883 175.800 0.092 0.000 1.200 1246 F CA 1.416 59.480 58.000 0.107 0.000 1.468 1246 F CB -1.598 37.461 39.000 0.098 0.000 1.116 1246 F HN 0.646 nan 8.300 nan 0.000 0.599 1247 D N -0.678 119.767 120.400 0.075 0.000 2.078 1247 D HA -0.011 4.629 4.640 0.000 0.000 0.193 1247 D C 1.948 178.281 176.300 0.055 0.000 0.990 1247 D CA 2.262 56.298 54.000 0.059 0.000 0.827 1247 D CB -1.153 39.678 40.800 0.052 0.000 0.975 1247 D HN 1.184 nan 8.370 nan 0.000 0.451 1248 F N 0.170 120.157 119.950 0.061 0.000 2.693 1248 F HA 0.535 5.063 4.527 0.000 0.000 0.303 1248 F C 2.462 178.290 175.800 0.046 0.000 1.097 1248 F CA 0.621 58.644 58.000 0.039 0.000 1.330 1248 F CB -0.563 38.455 39.000 0.029 0.000 1.067 1248 F HN 0.235 nan 8.300 nan 0.000 0.565 1249 V N 0.441 120.402 119.914 0.079 0.000 2.307 1249 V HA -0.170 3.950 4.120 0.000 0.000 0.245 1249 V C 0.245 176.361 176.094 0.035 0.000 1.045 1249 V CA 2.353 64.703 62.300 0.083 0.000 1.024 1249 V CB -1.280 30.633 31.823 0.150 0.000 0.651 1249 V HN 0.412 nan 8.190 nan 0.000 0.449 1250 P HA -0.170 nan 4.420 nan 0.000 0.217 1250 P C -1.390 175.912 177.300 0.005 0.000 1.158 1250 P CA 2.217 65.338 63.100 0.034 0.000 0.887 1250 P CB -1.225 30.508 31.700 0.055 0.000 0.792 1251 P HA -0.126 nan 4.420 nan 0.000 0.213 1251 P C 1.608 178.924 177.300 0.026 0.000 1.170 1251 P CA 1.121 64.224 63.100 0.005 0.000 0.893 1251 P CB -0.619 31.063 31.700 -0.030 0.000 0.784 1252 V N 0.011 119.920 119.914 -0.008 0.000 2.222 1252 V HA -0.283 3.837 4.120 0.000 0.000 0.252 1252 V C 2.488 178.634 176.094 0.088 0.000 1.060 1252 V CA 2.422 64.736 62.300 0.024 0.000 1.027 1252 V CB -1.684 30.148 31.823 0.015 0.000 0.644 1252 V HN -0.058 nan 8.190 nan 0.000 0.448 1253 V N 0.198 120.088 119.914 -0.039 0.000 2.324 1253 V HA -0.330 3.791 4.120 0.000 0.000 0.250 1253 V C 3.057 179.109 176.094 -0.070 0.000 1.060 1253 V CA 2.942 65.151 62.300 -0.152 0.000 1.042 1253 V CB -1.445 30.102 31.823 -0.460 0.000 0.650 1253 V HN 0.685 nan 8.190 nan 0.000 0.450 1254 R N -0.828 119.663 120.500 -0.016 0.000 2.096 1254 R HA -0.262 4.078 4.340 0.000 0.000 0.235 1254 R C 1.923 178.255 176.300 0.053 0.000 1.127 1254 R CA 2.023 58.130 56.100 0.012 0.000 0.968 1254 R CB -1.848 28.471 30.300 0.032 0.000 0.861 1254 R HN 0.818 nan 8.270 nan 0.000 0.440 1255 W N 0.700 121.955 121.300 -0.075 0.000 2.402 1255 W HA 0.029 4.690 4.660 0.001 0.000 0.286 1255 W C 1.744 178.225 176.519 -0.063 0.000 1.221 1255 W CA 1.308 58.616 57.345 -0.062 0.000 1.257 1255 W CB -0.003 29.418 29.460 -0.064 0.000 1.120 1255 W HN 0.221 nan 8.180 nan 0.000 0.551 1256 L N 0.829 122.067 121.223 0.026 0.000 2.056 1256 L HA -0.245 4.095 4.340 0.000 0.000 0.207 1256 L C 2.312 179.009 176.870 -0.287 0.000 1.078 1256 L CA 1.311 56.043 54.840 -0.179 0.000 0.749 1256 L CB -1.031 41.005 42.059 -0.038 0.000 0.901 1256 L HN 0.024 nan 8.230 nan 0.000 0.433 1257 N N 0.574 119.158 118.700 -0.194 0.000 2.166 1257 N HA -0.178 4.563 4.740 0.000 0.000 0.186 1257 N C 1.601 176.995 175.510 -0.192 0.000 1.019 1257 N CA 1.697 54.647 53.050 -0.165 0.000 0.856 1257 N CB -0.219 38.212 38.487 -0.092 0.000 0.993 1257 N HN 0.472 nan 8.380 nan 0.000 0.426 1258 E N 1.574 121.628 120.200 -0.244 0.000 2.359 1258 E HA 0.044 4.394 4.350 0.000 0.000 0.187 1258 E C 0.515 176.883 176.600 -0.387 0.000 1.081 1258 E CA 0.139 56.385 56.400 -0.256 0.000 0.929 1258 E CB -0.117 29.456 29.700 -0.212 0.000 1.086 1258 E HN 0.216 nan 8.360 nan 0.000 0.462 1266 Y N 1.440 121.777 120.300 0.062 0.000 2.331 1266 Y HA 0.472 5.023 4.550 0.000 0.000 0.338 1266 Y C 1.048 176.981 175.900 0.056 0.000 0.992 1266 Y CA 0.830 58.962 58.100 0.053 0.000 1.121 1266 Y CB 1.453 39.938 38.460 0.043 0.000 1.184 1266 Y HN 1.809 nan 8.280 nan 0.000 0.469 1267 G N 3.006 111.602 108.800 -0.340 0.000 2.168 1267 G HA2 -0.352 3.608 3.960 0.000 0.000 0.263 1267 G HA3 -0.352 3.608 3.960 0.000 0.000 0.263 1267 G C 0.693 175.586 174.900 -0.012 0.000 0.977 1267 G CA 0.807 45.781 45.100 -0.209 0.000 0.659 1267 G HN 1.204 nan 8.290 nan 0.000 0.533 1268 S N -0.992 114.732 115.700 0.040 0.000 2.572 1268 S HA 0.302 4.772 4.470 0.000 0.000 0.228 1268 S C 1.769 176.444 174.600 0.124 0.000 0.963 1268 S CA 1.132 59.396 58.200 0.105 0.000 0.939 1268 S CB 0.234 63.516 63.200 0.137 0.000 0.804 1268 S HN 0.350 nan 8.310 nan 0.000 0.480 1269 T N 3.012 117.612 114.554 0.077 0.000 2.580 1269 T HA -0.164 4.186 4.350 0.000 0.000 0.265 1269 T C 1.922 176.742 174.700 0.201 0.000 1.063 1269 T CA 1.826 63.997 62.100 0.118 0.000 1.170 1269 T CB -0.377 68.504 68.868 0.021 0.000 0.863 1269 T HN 0.333 nan 8.240 nan 0.000 0.418 1270 Q N 0.793 120.684 119.800 0.151 0.000 2.061 1270 Q HA -0.004 4.336 4.340 0.000 0.000 0.204 1270 Q C 2.709 178.878 176.000 0.282 0.000 0.984 1270 Q CA 1.801 57.750 55.803 0.242 0.000 0.846 1270 Q CB -1.064 27.798 28.738 0.206 0.000 0.902 1270 Q HN 0.590 nan 8.270 nan 0.000 0.421 1271 A N 0.507 123.460 122.820 0.221 0.000 1.858 1271 A HA -0.184 4.136 4.320 0.000 0.000 0.216 1271 A C 2.379 180.077 177.584 0.190 0.000 1.190 1271 A CA 2.256 54.405 52.037 0.188 0.000 0.617 1271 A CB -1.088 18.009 19.000 0.161 0.000 0.827 1271 A HN 0.444 nan 8.150 nan 0.000 0.443 1272 T N -0.732 113.971 114.554 0.247 0.000 2.699 1272 T HA -0.199 4.151 4.350 0.000 0.000 0.268 1272 T C 1.600 176.533 174.700 0.389 0.000 1.036 1272 T CA 1.754 64.064 62.100 0.350 0.000 1.147 1272 T CB -0.439 68.606 68.868 0.296 0.000 0.862 1272 T HN 0.444 nan 8.240 nan 0.000 0.446 1273 F N 1.399 121.469 119.950 0.200 0.000 2.022 1273 F HA -0.069 4.458 4.527 0.000 0.000 0.293 1273 F C 2.342 178.198 175.800 0.094 0.000 1.142 1273 F CA 1.296 59.394 58.000 0.163 0.000 1.177 1273 F CB -0.280 38.846 39.000 0.210 0.000 0.982 1273 F HN -0.060 nan 8.300 nan 0.000 0.473 1274 M N -0.036 119.753 119.600 0.316 0.000 2.080 1274 M HA -0.180 4.300 4.480 0.000 0.000 0.260 1274 M C 2.437 178.687 176.300 -0.084 0.000 1.068 1274 M CA 1.588 56.904 55.300 0.026 0.000 1.109 1274 M CB -1.758 30.763 32.600 -0.132 0.000 1.342 1274 M HN 0.281 nan 8.290 nan 0.000 0.405 1275 V N 0.311 120.182 119.914 -0.071 0.000 2.231 1275 V HA -0.303 3.817 4.120 0.000 0.000 0.248 1275 V C 2.188 178.090 176.094 -0.321 0.000 1.054 1275 V CA 2.116 64.283 62.300 -0.222 0.000 1.015 1275 V CB -0.567 31.038 31.823 -0.365 0.000 0.638 1275 V HN 0.308 nan 8.190 nan 0.000 0.444 1276 F N 0.139 119.978 119.950 -0.185 0.000 2.365 1276 F HA -0.072 4.456 4.527 0.001 0.000 0.300 1276 F C 2.540 178.257 175.800 -0.138 0.000 1.090 1276 F CA 1.845 59.671 58.000 -0.290 0.000 1.408 1276 F CB -0.451 38.343 39.000 -0.343 0.000 1.060 1276 F HN 0.295 nan 8.300 nan 0.000 0.534 1277 Q N 0.226 120.022 119.800 -0.006 0.000 2.187 1277 Q HA -0.064 4.276 4.340 0.000 0.000 0.199 1277 Q C 2.247 178.262 176.000 0.026 0.000 0.957 1277 Q CA 1.089 56.885 55.803 -0.012 0.000 0.857 1277 Q CB -0.077 28.532 28.738 -0.215 0.000 0.929 1277 Q HN 0.339 nan 8.270 nan 0.000 0.453 1278 A N 0.906 123.700 122.820 -0.044 0.000 1.872 1278 A HA -0.056 4.264 4.320 0.000 0.000 0.214 1278 A C 1.920 179.539 177.584 0.057 0.000 1.187 1278 A CA 0.812 52.826 52.037 -0.038 0.000 0.614 1278 A CB -0.557 18.391 19.000 -0.087 0.000 0.826 1278 A HN 0.431 nan 8.150 nan 0.000 0.442 1279 L N -0.806 120.436 121.223 0.032 0.000 2.551 1279 L HA -0.054 4.286 4.340 0.000 0.000 0.228 1279 L C 2.604 179.693 176.870 0.366 0.000 1.153 1279 L CA 0.521 55.439 54.840 0.130 0.000 0.851 1279 L CB -0.421 41.616 42.059 -0.038 0.000 0.959 1279 L HN 0.486 nan 8.230 nan 0.000 0.451 1280 A N -0.370 122.637 122.820 0.312 0.000 1.881 1280 A HA -0.116 4.204 4.320 0.000 0.000 0.210 1280 A C 2.129 179.825 177.584 0.187 0.000 1.239 1280 A CA 0.409 52.633 52.037 0.313 0.000 0.629 1280 A CB -0.370 18.826 19.000 0.326 0.000 0.906 1280 A HN 0.261 nan 8.150 nan 0.000 0.460 1281 Q N -1.098 118.806 119.800 0.173 0.000 2.376 1281 Q HA -0.210 4.130 4.340 0.000 0.000 0.211 1281 Q C 1.464 177.547 176.000 0.137 0.000 0.986 1281 Q CA 2.098 57.979 55.803 0.129 0.000 0.886 1281 Q CB -0.718 28.084 28.738 0.106 0.000 0.927 1281 Q HN 0.764 nan 8.270 nan 0.000 0.457 1282 Y N 0.106 120.439 120.300 0.054 0.000 2.114 1282 Y HA -0.138 4.412 4.550 0.000 0.000 0.284 1282 Y C 1.878 177.803 175.900 0.042 0.000 1.119 1282 Y CA 1.874 60.004 58.100 0.050 0.000 1.108 1282 Y CB -0.421 38.075 38.460 0.060 0.000 0.995 1282 Y HN 0.099 nan 8.280 nan 0.000 0.491 1283 Q N 0.712 120.433 119.800 -0.133 0.000 2.268 1283 Q HA -0.232 4.108 4.340 0.000 0.000 0.210 1283 Q C 2.282 178.162 176.000 -0.199 0.000 0.988 1283 Q CA 2.425 58.081 55.803 -0.245 0.000 0.883 1283 Q CB -0.680 28.027 28.738 -0.052 0.000 0.911 1283 Q HN 0.719 nan 8.270 nan 0.000 0.430 1284 K N 0.782 121.115 120.400 -0.112 0.000 2.099 1284 K HA -0.036 4.284 4.320 0.000 0.000 0.203 1284 K C 1.815 178.371 176.600 -0.075 0.000 1.047 1284 K CA 1.494 57.734 56.287 -0.078 0.000 0.963 1284 K CB -1.367 31.113 32.500 -0.033 0.000 0.759 1284 K HN 0.481 nan 8.250 nan 0.000 0.451 1285 D N 0.220 120.586 120.400 -0.057 0.000 2.234 1285 D HA 0.482 5.122 4.640 0.000 0.000 0.205 1285 D C 1.265 177.526 176.300 -0.065 0.000 0.962 1285 D CA 1.130 55.110 54.000 -0.032 0.000 0.855 1285 D CB -0.112 40.702 40.800 0.022 0.000 0.951 1285 D HN 0.846 nan 8.370 nan 0.000 0.500 1286 A N 0.000 122.725 122.820 -0.158 0.000 2.254 1286 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1286 A CA 0.000 51.939 52.037 -0.164 0.000 0.836 1286 A CB 0.000 18.883 19.000 -0.195 0.000 0.831 1286 A HN 0.000 nan 8.150 nan 0.000 0.486