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_E 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 0.000 176.120 176.094 0.044 0.000 1.182 1002 V CA 0.000 62.319 62.300 0.031 0.000 1.235 1002 V CB 0.000 31.839 31.823 0.026 0.000 1.184 1003 N N 3.726 122.461 118.700 0.057 0.000 2.431 1003 N HA 0.480 5.220 4.740 -0.000 0.000 0.265 1003 N C -2.687 172.865 175.510 0.071 0.000 1.184 1003 N CA -1.127 51.972 53.050 0.082 0.000 0.943 1003 N CB 0.839 39.398 38.487 0.118 0.000 1.080 1003 N HN 0.409 nan 8.380 nan 0.000 0.477 1004 P HA 0.059 nan 4.420 nan 0.000 0.265 1004 P C -0.769 176.567 177.300 0.061 0.000 1.193 1004 P CA 0.253 63.388 63.100 0.059 0.000 0.765 1004 P CB 0.579 32.314 31.700 0.059 0.000 0.823 1005 T N 2.472 117.069 114.554 0.071 0.000 2.809 1005 T HA 0.499 4.849 4.350 -0.000 0.000 0.284 1005 T C -0.060 174.718 174.700 0.130 0.000 0.992 1005 T CA -0.478 61.676 62.100 0.090 0.000 0.957 1005 T CB 0.694 69.611 68.868 0.081 0.000 0.942 1005 T HN 0.246 nan 8.240 nan 0.000 0.439 1006 V N 1.162 121.171 119.914 0.159 0.000 3.158 1006 V HA 1.044 5.164 4.120 -0.000 0.000 0.315 1006 V C -1.079 175.169 176.094 0.257 0.000 1.148 1006 V CA -1.346 61.041 62.300 0.146 0.000 1.042 1006 V CB 1.796 33.668 31.823 0.082 0.000 1.101 1006 V HN 0.833 nan 8.190 nan 0.000 0.448 1007 F N -1.430 118.585 119.950 0.107 0.000 2.711 1007 F HA 0.923 5.450 4.527 -0.000 0.000 0.313 1007 F C -2.161 173.788 175.800 0.248 0.000 1.141 1007 F CA -1.437 56.609 58.000 0.076 0.000 0.941 1007 F CB 1.562 40.583 39.000 0.036 0.000 1.349 1007 F HN 0.468 nan 8.300 nan 0.000 0.464 1008 F N 0.901 121.141 119.950 0.484 0.000 2.569 1008 F HA 0.383 4.910 4.527 -0.000 0.000 0.312 1008 F C -0.787 175.252 175.800 0.398 0.000 1.109 1008 F CA -1.539 56.688 58.000 0.378 0.000 0.919 1008 F CB 1.885 41.149 39.000 0.441 0.000 1.211 1008 F HN 0.462 nan 8.300 nan 0.000 0.446 1009 D N 4.229 124.953 120.400 0.540 0.000 2.396 1009 D HA 0.275 4.915 4.640 -0.000 0.000 0.225 1009 D C -0.075 176.385 176.300 0.266 0.000 1.121 1009 D CA -0.079 54.130 54.000 0.348 0.000 0.853 1009 D CB 1.435 42.414 40.800 0.298 0.000 1.043 1009 D HN 0.103 nan 8.370 nan 0.000 0.500 1010 I N 1.890 122.595 120.570 0.225 0.000 2.474 1010 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 1010 I C 0.676 176.876 176.117 0.138 0.000 1.048 1010 I CA -0.817 60.590 61.300 0.179 0.000 1.383 1010 I CB 0.749 38.829 38.000 0.133 0.000 1.412 1010 I HN 0.225 nan 8.210 nan 0.000 0.531 1011 A N 6.452 129.354 122.820 0.137 0.000 2.371 1011 A HA 0.716 5.036 4.320 -0.000 0.000 0.311 1011 A C -0.852 176.801 177.584 0.116 0.000 1.068 1011 A CA -0.515 51.591 52.037 0.115 0.000 0.744 1011 A CB 1.564 20.626 19.000 0.104 0.000 1.239 1011 A HN 0.387 nan 8.150 nan 0.000 0.435 1012 V N 3.043 123.020 119.914 0.105 0.000 2.294 1012 V HA 0.362 4.481 4.120 -0.000 0.000 0.272 1012 V C -0.467 175.642 176.094 0.025 0.000 1.027 1012 V CA -0.079 62.272 62.300 0.084 0.000 0.823 1012 V CB 0.284 32.186 31.823 0.131 0.000 1.030 1012 V HN 1.016 nan 8.190 nan 0.000 0.457 1013 D N 4.298 124.708 120.400 0.018 0.000 2.981 1013 D HA -0.174 4.466 4.640 -0.000 0.000 0.223 1013 D C 1.317 177.631 176.300 0.024 0.000 1.151 1013 D CA 1.942 55.944 54.000 0.004 0.000 0.827 1013 D CB -1.292 39.488 40.800 -0.034 0.000 1.101 1013 D HN 1.195 nan 8.370 nan 0.000 0.426 1014 G N 0.045 108.873 108.800 0.046 0.000 2.284 1014 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.230 1014 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.230 1014 G C 0.145 175.076 174.900 0.052 0.000 1.021 1014 G CA 0.323 45.453 45.100 0.050 0.000 0.619 1014 G HN 0.614 nan 8.290 nan 0.000 0.510 1015 E N 3.522 123.750 120.200 0.046 0.000 2.292 1015 E HA 0.325 4.675 4.350 -0.000 0.000 0.265 1015 E C -1.724 174.915 176.600 0.064 0.000 1.093 1015 E CA -1.412 55.017 56.400 0.048 0.000 0.922 1015 E CB 0.494 30.218 29.700 0.041 0.000 1.001 1015 E HN 0.329 nan 8.360 nan 0.000 0.444 1016 P HA -0.129 nan 4.420 nan 0.000 0.264 1016 P C -0.171 177.171 177.300 0.069 0.000 1.183 1016 P CA 0.210 63.352 63.100 0.071 0.000 0.763 1016 P CB 1.114 32.850 31.700 0.059 0.000 0.807 1017 L N 2.822 124.091 121.223 0.078 0.000 2.515 1017 L HA 0.533 4.873 4.340 -0.000 0.000 0.202 1017 L C 0.865 177.765 176.870 0.049 0.000 1.056 1017 L CA 1.662 56.544 54.840 0.071 0.000 0.847 1017 L CB -0.073 42.039 42.059 0.088 0.000 1.131 1017 L HN 0.729 nan 8.230 nan 0.000 0.484 1018 G N -0.749 108.084 108.800 0.055 0.000 2.313 1018 G HA2 0.253 4.213 3.960 -0.000 0.000 0.296 1018 G HA3 0.253 4.213 3.960 -0.000 0.000 0.296 1018 G C -1.714 173.221 174.900 0.059 0.000 1.356 1018 G CA -0.710 44.411 45.100 0.036 0.000 0.833 1018 G HN 0.176 nan 8.290 nan 0.000 0.552 1019 R N -1.162 119.355 120.500 0.027 0.000 2.643 1019 R HA 0.773 5.113 4.340 -0.000 0.000 0.272 1019 R C -1.337 174.961 176.300 -0.003 0.000 0.995 1019 R CA -0.715 55.416 56.100 0.052 0.000 1.032 1019 R CB 1.922 32.197 30.300 -0.041 0.000 1.126 1019 R HN 0.946 nan 8.270 nan 0.000 0.505 1020 V N 3.648 123.572 119.914 0.017 0.000 2.524 1020 V HA 0.405 4.525 4.120 -0.000 0.000 0.297 1020 V C -1.120 174.736 176.094 -0.396 0.000 1.035 1020 V CA -0.301 61.864 62.300 -0.226 0.000 0.867 1020 V CB 1.806 33.469 31.823 -0.267 0.000 1.004 1020 V HN 0.979 nan 8.190 nan 0.000 0.426 1021 S N 6.425 121.874 115.700 -0.418 0.000 2.608 1021 S HA 0.896 5.366 4.470 -0.000 0.000 0.291 1021 S C -0.895 173.366 174.600 -0.566 0.000 1.146 1021 S CA -0.537 57.487 58.200 -0.293 0.000 1.043 1021 S CB 1.650 64.806 63.200 -0.074 0.000 1.037 1021 S HN 0.585 nan 8.310 nan 0.000 0.520 1022 F N -0.164 119.715 119.950 -0.118 0.000 2.603 1022 F HA 0.559 5.086 4.527 -0.000 0.000 0.317 1022 F C 0.117 175.808 175.800 -0.181 0.000 1.066 1022 F CA -0.901 56.970 58.000 -0.215 0.000 0.941 1022 F CB 1.839 40.615 39.000 -0.373 0.000 1.291 1022 F HN 0.724 nan 8.300 nan 0.000 0.472 1023 E N 2.617 122.800 120.200 -0.029 0.000 2.145 1023 E HA 0.519 4.869 4.350 -0.000 0.000 0.270 1023 E C -1.657 174.742 176.600 -0.335 0.000 0.906 1023 E CA -0.474 55.890 56.400 -0.060 0.000 0.761 1023 E CB 1.033 30.775 29.700 0.071 0.000 1.116 1023 E HN 0.606 nan 8.360 nan 0.000 0.408 1024 L N 4.523 125.615 121.223 -0.218 0.000 2.289 1024 L HA 0.334 4.674 4.340 -0.000 0.000 0.285 1024 L C -0.381 176.441 176.870 -0.081 0.000 1.049 1024 L CA -0.913 53.740 54.840 -0.311 0.000 0.804 1024 L CB 0.590 42.613 42.059 -0.060 0.000 1.195 1024 L HN 0.625 nan 8.230 nan 0.000 0.428 1025 F N 2.057 121.998 119.950 -0.014 0.000 2.640 1025 F HA 0.223 4.750 4.527 -0.000 0.000 0.354 1025 F C 1.397 177.217 175.800 0.033 0.000 1.213 1025 F CA -0.908 57.092 58.000 -0.000 0.000 1.314 1025 F CB -0.631 38.355 39.000 -0.024 0.000 1.679 1025 F HN 0.572 nan 8.300 nan 0.000 0.622 1026 A N 0.573 123.507 122.820 0.190 0.000 2.125 1026 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 1026 A C 1.995 179.638 177.584 0.099 0.000 1.156 1026 A CA 1.681 53.792 52.037 0.123 0.000 0.671 1026 A CB -0.521 18.532 19.000 0.089 0.000 0.794 1026 A HN 0.541 nan 8.150 nan 0.000 0.459 1027 D N -0.740 119.722 120.400 0.104 0.000 2.323 1027 D HA -0.051 4.589 4.640 -0.000 0.000 0.209 1027 D C 1.390 177.722 176.300 0.054 0.000 0.973 1027 D CA 1.112 55.149 54.000 0.062 0.000 0.874 1027 D CB -0.139 40.684 40.800 0.040 0.000 0.930 1027 D HN 0.495 nan 8.370 nan 0.000 0.521 1028 K N -0.338 120.113 120.400 0.085 0.000 2.436 1028 K HA 0.155 4.475 4.320 -0.000 0.000 0.198 1028 K C 0.466 177.116 176.600 0.083 0.000 1.174 1028 K CA 0.425 56.754 56.287 0.071 0.000 0.951 1028 K CB 2.106 34.644 32.500 0.062 0.000 1.040 1028 K HN 0.109 nan 8.250 nan 0.000 0.536 1029 V N -1.109 118.874 119.914 0.115 0.000 2.562 1029 V HA 0.282 4.402 4.120 -0.000 0.000 0.274 1029 V C -2.295 173.853 176.094 0.090 0.000 1.075 1029 V CA -1.581 60.782 62.300 0.105 0.000 1.204 1029 V CB 0.614 32.531 31.823 0.155 0.000 1.478 1029 V HN -0.129 nan 8.190 nan 0.000 0.622 1030 P HA -0.290 nan 4.420 nan 0.000 0.214 1030 P C 1.599 178.921 177.300 0.036 0.000 1.172 1030 P CA 2.135 65.263 63.100 0.046 0.000 0.925 1030 P CB 0.395 32.109 31.700 0.024 0.000 0.793 1031 K N -0.811 119.594 120.400 0.008 0.000 2.044 1031 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 1031 K C 2.134 178.732 176.600 -0.004 0.000 1.049 1031 K CA 2.430 58.695 56.287 -0.037 0.000 0.927 1031 K CB -0.553 31.869 32.500 -0.130 0.000 0.713 1031 K HN 0.100 nan 8.250 nan 0.000 0.443 1032 T N 0.342 114.938 114.554 0.069 0.000 2.821 1032 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 1032 T C 1.825 176.477 174.700 -0.080 0.000 1.046 1032 T CA 1.128 63.272 62.100 0.072 0.000 1.139 1032 T CB -0.191 68.703 68.868 0.043 0.000 0.871 1032 T HN 0.382 nan 8.240 nan 0.000 0.454 1033 A N 1.668 124.516 122.820 0.047 0.000 1.872 1033 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 1033 A C 2.232 179.875 177.584 0.099 0.000 1.187 1033 A CA 1.819 53.936 52.037 0.133 0.000 0.614 1033 A CB -0.651 18.434 19.000 0.141 0.000 0.826 1033 A HN 0.432 nan 8.150 nan 0.000 0.442 1034 E N 0.961 121.191 120.200 0.051 0.000 2.070 1034 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 1034 E C 1.819 178.390 176.600 -0.048 0.000 1.004 1034 E CA 1.972 58.380 56.400 0.013 0.000 0.805 1034 E CB -0.472 29.239 29.700 0.019 0.000 0.744 1034 E HN 0.592 nan 8.360 nan 0.000 0.451 1035 N N -0.627 118.026 118.700 -0.079 0.000 2.043 1035 N HA -0.202 4.537 4.740 -0.000 0.000 0.193 1035 N C 1.684 177.149 175.510 -0.075 0.000 1.037 1035 N CA 1.688 54.623 53.050 -0.192 0.000 0.851 1035 N CB -0.696 37.685 38.487 -0.176 0.000 1.027 1035 N HN 0.304 nan 8.380 nan 0.000 0.422 1036 F N 0.998 120.896 119.950 -0.086 0.000 2.234 1036 F HA 0.048 4.575 4.527 -0.000 0.000 0.299 1036 F C 2.518 178.329 175.800 0.018 0.000 1.087 1036 F CA 0.868 58.898 58.000 0.049 0.000 1.340 1036 F CB -0.119 38.956 39.000 0.124 0.000 1.031 1036 F HN 0.013 nan 8.300 nan 0.000 0.500 1037 R N 0.602 121.165 120.500 0.105 0.000 2.062 1037 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 1037 R C 2.248 178.463 176.300 -0.141 0.000 1.136 1037 R CA 1.376 57.483 56.100 0.011 0.000 0.948 1037 R CB -0.999 29.323 30.300 0.037 0.000 0.845 1037 R HN 0.319 nan 8.270 nan 0.000 0.430 1038 A N 0.417 123.125 122.820 -0.187 0.000 2.172 1038 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 1038 A C 2.153 179.494 177.584 -0.406 0.000 1.154 1038 A CA 0.789 52.663 52.037 -0.272 0.000 0.701 1038 A CB -0.219 18.611 19.000 -0.283 0.000 0.789 1038 A HN 0.297 nan 8.150 nan 0.000 0.465 1039 L N -1.454 119.490 121.223 -0.464 0.000 2.253 1039 L HA -0.006 4.334 4.340 -0.000 0.000 0.205 1039 L C 2.612 179.065 176.870 -0.694 0.000 1.078 1039 L CA 0.899 55.301 54.840 -0.729 0.000 0.805 1039 L CB -0.012 41.471 42.059 -0.960 0.000 0.963 1039 L HN 0.278 nan 8.230 nan 0.000 0.459 1040 S N -0.911 114.523 115.700 -0.442 0.000 2.402 1040 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 1040 S C 1.978 176.447 174.600 -0.219 0.000 1.021 1040 S CA 1.732 59.816 58.200 -0.194 0.000 0.974 1040 S CB -0.285 62.820 63.200 -0.157 0.000 0.800 1040 S HN 0.649 nan 8.310 nan 0.000 0.484 1041 T N -1.447 112.957 114.554 -0.250 0.000 2.814 1041 T HA 0.343 4.693 4.350 -0.000 0.000 0.254 1041 T C 1.573 176.125 174.700 -0.246 0.000 1.037 1041 T CA 1.142 63.114 62.100 -0.214 0.000 1.143 1041 T CB -0.499 68.263 68.868 -0.175 0.000 0.866 1041 T HN 0.649 nan 8.240 nan 0.000 0.431 1042 G N 2.275 110.873 108.800 -0.336 0.000 2.145 1042 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.176 1042 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.176 1042 G C 0.132 174.820 174.900 -0.353 0.000 1.013 1042 G CA 0.171 45.036 45.100 -0.391 0.000 0.689 1042 G HN 0.868 nan 8.290 nan 0.000 0.506 1043 E N -0.179 119.827 120.200 -0.323 0.000 2.379 1043 E HA 0.292 4.642 4.350 -0.000 0.000 0.209 1043 E C 1.111 177.533 176.600 -0.297 0.000 1.284 1043 E CA 0.022 56.268 56.400 -0.256 0.000 1.333 1043 E CB 0.043 29.626 29.700 -0.195 0.000 1.307 1043 E HN 0.251 nan 8.360 nan 0.000 0.441 1044 K N -0.895 119.257 120.400 -0.414 0.000 2.645 1044 K HA 0.156 4.476 4.320 -0.000 0.000 0.203 1044 K C 1.041 177.413 176.600 -0.380 0.000 1.653 1044 K CA 0.742 56.771 56.287 -0.431 0.000 1.138 1044 K CB 1.492 33.589 32.500 -0.672 0.000 1.515 1044 K HN 0.298 nan 8.250 nan 0.000 0.592 1045 G N 1.540 110.063 108.800 -0.461 0.000 2.273 1045 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.162 1045 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.162 1045 G C -0.275 174.554 174.900 -0.118 0.000 1.006 1045 G CA -0.042 44.945 45.100 -0.189 0.000 0.704 1045 G HN 0.157 nan 8.290 nan 0.000 0.487 1046 F N -1.001 118.759 119.950 -0.318 0.000 2.628 1046 F HA 0.850 5.377 4.527 -0.000 0.000 0.309 1046 F C 0.267 175.552 175.800 -0.859 0.000 1.108 1046 F CA -0.703 56.977 58.000 -0.534 0.000 0.971 1046 F CB 1.107 39.823 39.000 -0.473 0.000 1.279 1046 F HN 0.764 nan 8.300 nan 0.000 0.441 1047 G N 0.795 109.032 108.800 -0.938 0.000 2.578 1047 G HA2 0.293 4.253 3.960 -0.000 0.000 0.302 1047 G HA3 0.293 4.253 3.960 -0.000 0.000 0.302 1047 G C -1.298 173.160 174.900 -0.736 0.000 1.243 1047 G CA -0.638 43.845 45.100 -1.028 0.000 0.843 1047 G HN 0.530 nan 8.290 nan 0.000 0.486 1048 Y N 0.468 120.588 120.300 -0.301 0.000 2.544 1048 Y HA 0.294 4.844 4.550 -0.000 0.000 0.286 1048 Y C 1.758 177.533 175.900 -0.208 0.000 1.141 1048 Y CA -0.023 57.954 58.100 -0.205 0.000 1.299 1048 Y CB 0.026 38.316 38.460 -0.284 0.000 1.030 1048 Y HN 0.199 nan 8.280 nan 0.000 0.543 1049 K N 0.758 121.110 120.400 -0.080 0.000 2.402 1049 K HA 0.199 4.519 4.320 -0.000 0.000 0.279 1049 K C 1.105 177.698 176.600 -0.012 0.000 1.082 1049 K CA 1.092 57.350 56.287 -0.050 0.000 1.080 1049 K CB -0.396 32.059 32.500 -0.074 0.000 0.899 1049 K HN 0.541 nan 8.250 nan 0.000 0.469 1050 G N 2.259 111.074 108.800 0.025 0.000 2.279 1050 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.223 1050 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.223 1050 G C 0.126 175.085 174.900 0.098 0.000 1.015 1050 G CA 0.196 45.336 45.100 0.066 0.000 0.621 1050 G HN 0.813 nan 8.290 nan 0.000 0.506 1051 S N 0.302 116.047 115.700 0.075 0.000 2.596 1051 S HA 0.606 5.075 4.470 -0.000 0.000 0.260 1051 S C 0.917 175.549 174.600 0.052 0.000 1.336 1051 S CA 0.382 58.619 58.200 0.061 0.000 0.993 1051 S CB 1.213 64.447 63.200 0.056 0.000 0.923 1051 S HN 1.762 nan 8.310 nan 0.000 0.567 1052 C N -1.130 118.204 119.300 0.057 0.000 2.967 1052 C HA 0.819 5.279 4.460 -0.000 0.000 0.372 1052 C C -0.623 174.360 174.990 -0.012 0.000 1.455 1052 C CA -1.223 57.867 59.018 0.120 0.000 1.638 1052 C CB -0.366 27.492 27.740 0.196 0.000 2.096 1052 C HN 0.744 nan 8.230 nan 0.000 0.466 1053 F N 1.673 121.648 119.950 0.041 0.000 2.318 1053 F HA 0.325 4.852 4.527 -0.000 0.000 0.356 1053 F C 2.063 177.821 175.800 -0.069 0.000 1.109 1053 F CA -0.411 57.550 58.000 -0.066 0.000 1.234 1053 F CB -0.088 38.894 39.000 -0.029 0.000 1.545 1053 F HN 0.751 nan 8.300 nan 0.000 0.534 1054 H N 0.906 120.020 119.070 0.073 0.000 2.456 1054 H HA -0.029 4.527 4.556 -0.000 0.000 0.296 1054 H C 0.546 175.920 175.328 0.077 0.000 1.079 1054 H CA 0.654 56.743 56.048 0.069 0.000 1.322 1054 H CB 0.261 30.038 29.762 0.026 0.000 1.388 1054 H HN 0.399 nan 8.280 nan 0.000 0.538 1055 R N 0.794 121.084 120.500 -0.351 0.000 2.468 1055 R HA 0.481 4.821 4.340 -0.000 0.000 0.302 1055 R C -1.548 174.717 176.300 -0.057 0.000 1.041 1055 R CA -0.378 55.641 56.100 -0.136 0.000 0.899 1055 R CB 0.775 30.985 30.300 -0.150 0.000 1.167 1055 R HN 0.112 nan 8.270 nan 0.000 0.483 1056 I N 6.635 127.226 120.570 0.035 0.000 2.411 1056 I HA 0.350 4.520 4.170 -0.000 0.000 0.284 1056 I C -0.407 175.759 176.117 0.081 0.000 1.012 1056 I CA -0.677 60.657 61.300 0.058 0.000 1.119 1056 I CB 1.933 39.978 38.000 0.075 0.000 1.261 1056 I HN 0.501 nan 8.210 nan 0.000 0.448 1057 I N 8.051 128.682 120.570 0.101 0.000 2.359 1057 I HA 0.321 4.491 4.170 -0.000 0.000 0.284 1057 I C -2.346 173.871 176.117 0.166 0.000 1.018 1057 I CA -2.044 59.352 61.300 0.160 0.000 1.173 1057 I CB 1.314 39.482 38.000 0.280 0.000 1.326 1057 I HN 0.158 nan 8.210 nan 0.000 0.462 1058 P HA -0.017 nan 4.420 nan 0.000 0.260 1058 P C 0.977 178.355 177.300 0.129 0.000 1.172 1058 P CA 1.057 64.215 63.100 0.096 0.000 0.760 1058 P CB 0.588 32.328 31.700 0.067 0.000 0.773 1059 G N 2.117 110.995 108.800 0.129 0.000 2.268 1059 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.240 1059 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.240 1059 G C 0.568 175.633 174.900 0.275 0.000 1.010 1059 G CA 0.213 45.408 45.100 0.158 0.000 0.618 1059 G HN 0.489 nan 8.290 nan 0.000 0.516 1060 F N 1.310 121.317 119.950 0.094 0.000 2.403 1060 F HA 0.722 5.249 4.527 -0.000 0.000 0.263 1060 F C 0.948 176.815 175.800 0.113 0.000 1.020 1060 F CA 1.719 59.793 58.000 0.122 0.000 1.091 1060 F CB 0.062 39.127 39.000 0.109 0.000 1.141 1060 F HN 0.481 nan 8.300 nan 0.000 0.633 1061 M N -1.260 118.258 119.600 -0.138 0.000 3.012 1061 M HA 0.442 4.922 4.480 -0.000 0.000 0.272 1061 M C -1.886 174.371 176.300 -0.072 0.000 1.187 1061 M CA -1.234 53.946 55.300 -0.200 0.000 0.813 1061 M CB 1.720 34.051 32.600 -0.448 0.000 1.626 1061 M HN -0.112 nan 8.290 nan 0.000 0.507 1062 C N 1.197 120.518 119.300 0.036 0.000 2.340 1062 C HA 0.802 5.262 4.460 -0.000 0.000 0.323 1062 C C -0.705 174.426 174.990 0.235 0.000 1.260 1062 C CA -0.381 58.710 59.018 0.121 0.000 1.464 1062 C CB 1.109 28.880 27.740 0.052 0.000 2.156 1062 C HN 0.846 nan 8.230 nan 0.000 0.476 1063 Q N 1.775 121.618 119.800 0.072 0.000 2.309 1063 Q HA 0.722 5.062 4.340 -0.000 0.000 0.264 1063 Q C -0.062 175.586 176.000 -0.588 0.000 1.008 1063 Q CA -0.075 55.593 55.803 -0.224 0.000 0.853 1063 Q CB 1.960 30.522 28.738 -0.294 0.000 1.314 1063 Q HN 0.992 nan 8.270 nan 0.000 0.448 1064 G N -0.166 108.003 108.800 -1.051 0.000 2.731 1064 G HA2 0.573 4.533 3.960 -0.000 0.000 0.309 1064 G HA3 0.573 4.533 3.960 -0.000 0.000 0.309 1064 G C 0.080 174.449 174.900 -0.885 0.000 1.273 1064 G CA -0.084 44.327 45.100 -1.149 0.000 0.798 1064 G HN 1.100 nan 8.290 nan 0.000 0.509 1065 G N -0.859 107.684 108.800 -0.430 0.000 2.195 1065 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.224 1065 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.224 1065 G C 0.103 175.108 174.900 0.174 0.000 0.990 1065 G CA 0.639 45.829 45.100 0.151 0.000 0.639 1065 G HN 0.870 nan 8.290 nan 0.000 0.514 1066 D N 1.087 121.462 120.400 -0.042 0.000 2.483 1066 D HA 0.434 5.074 4.640 -0.000 0.000 0.220 1066 D C 1.456 177.542 176.300 -0.356 0.000 1.173 1066 D CA -0.669 53.183 54.000 -0.246 0.000 0.964 1066 D CB -0.595 40.014 40.800 -0.318 0.000 1.046 1066 D HN 0.355 nan 8.370 nan 0.000 0.517 1067 F N 0.902 120.727 119.950 -0.209 0.000 2.765 1067 F HA 0.146 4.673 4.527 -0.000 0.000 0.302 1067 F C 1.709 177.362 175.800 -0.246 0.000 1.111 1067 F CA 0.242 58.074 58.000 -0.280 0.000 1.359 1067 F CB -0.359 38.598 39.000 -0.072 0.000 1.097 1067 F HN 0.145 nan 8.300 nan 0.000 0.577 1068 T N -1.978 112.368 114.554 -0.348 0.000 3.087 1068 T HA 0.213 4.563 4.350 -0.000 0.000 0.237 1068 T C 1.770 176.519 174.700 0.081 0.000 0.990 1068 T CA 0.213 62.256 62.100 -0.095 0.000 1.160 1068 T CB -0.115 68.617 68.868 -0.227 0.000 0.923 1068 T HN 0.125 nan 8.240 nan 0.000 0.442 1069 R N -0.112 120.374 120.500 -0.023 0.000 2.237 1069 R HA 0.335 4.675 4.340 -0.000 0.000 0.195 1069 R C 0.317 176.728 176.300 0.185 0.000 0.956 1069 R CA 0.522 56.666 56.100 0.073 0.000 1.029 1069 R CB -0.498 29.767 30.300 -0.058 0.000 0.972 1069 R HN 0.620 nan 8.270 nan 0.000 0.493 1070 H N -1.035 117.949 119.070 -0.144 0.000 3.366 1070 H HA -0.161 4.395 4.556 -0.000 0.000 0.233 1070 H C -0.158 175.014 175.328 -0.259 0.000 1.102 1070 H CA 1.279 57.245 56.048 -0.137 0.000 1.184 1070 H CB -1.872 27.865 29.762 -0.042 0.000 1.216 1070 H HN 0.451 nan 8.280 nan 0.000 0.317 1071 N N -1.033 117.498 118.700 -0.281 0.000 2.232 1071 N HA 0.318 5.058 4.740 -0.000 0.000 0.240 1071 N C 1.176 176.402 175.510 -0.475 0.000 1.307 1071 N CA 0.495 53.330 53.050 -0.358 0.000 0.859 1071 N CB 0.671 39.092 38.487 -0.111 0.000 1.260 1071 N HN 0.581 nan 8.380 nan 0.000 0.501 1072 G N -0.694 107.722 108.800 -0.641 0.000 2.144 1072 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 1072 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 1072 G C 0.488 175.300 174.900 -0.145 0.000 0.988 1072 G CA 0.564 45.485 45.100 -0.300 0.000 0.659 1072 G HN 0.378 nan 8.290 nan 0.000 0.522 1073 T N -0.794 113.662 114.554 -0.163 0.000 2.971 1073 T HA 0.517 4.867 4.350 -0.000 0.000 0.252 1073 T C 1.333 175.963 174.700 -0.117 0.000 1.022 1073 T CA 1.198 63.236 62.100 -0.104 0.000 0.980 1073 T CB 1.070 69.889 68.868 -0.082 0.000 1.044 1073 T HN 1.136 nan 8.240 nan 0.000 0.501 1074 G N -0.392 108.306 108.800 -0.170 0.000 3.251 1074 G HA2 0.659 4.619 3.960 -0.000 0.000 0.248 1074 G HA3 0.659 4.619 3.960 -0.000 0.000 0.248 1074 G C -0.209 174.507 174.900 -0.307 0.000 1.320 1074 G CA -0.315 44.655 45.100 -0.216 0.000 0.982 1074 G HN 0.626 nan 8.290 nan 0.000 0.575 1075 G N -0.959 107.540 108.800 -0.502 0.000 2.612 1075 G HA2 0.488 4.448 3.960 -0.000 0.000 0.686 1075 G HA3 0.488 4.448 3.960 -0.000 0.000 0.686 1075 G C -0.737 173.900 174.900 -0.438 0.000 1.274 1075 G CA 0.234 44.836 45.100 -0.831 0.000 0.849 1075 G HN 1.647 nan 8.290 nan 0.000 0.595 1076 K N -1.492 118.739 120.400 -0.283 0.000 2.658 1076 K HA 0.763 5.082 4.320 -0.000 0.000 0.293 1076 K C 0.226 176.975 176.600 0.249 0.000 1.026 1076 K CA 0.013 56.313 56.287 0.023 0.000 0.871 1076 K CB 0.939 33.409 32.500 -0.051 0.000 1.524 1076 K HN 1.903 nan 8.250 nan 0.000 0.400 1077 S N -0.144 115.695 115.700 0.231 0.000 2.652 1077 S HA 0.343 4.813 4.470 -0.000 0.000 0.267 1077 S C 1.720 176.378 174.600 0.097 0.000 1.201 1077 S CA -0.311 57.994 58.200 0.174 0.000 0.996 1077 S CB -0.021 63.330 63.200 0.252 0.000 1.054 1077 S HN 0.724 nan 8.310 nan 0.000 0.561 1078 I N -2.756 117.657 120.570 -0.262 0.000 3.226 1078 I HA 0.137 4.307 4.170 -0.000 0.000 0.277 1078 I C 0.922 176.928 176.117 -0.186 0.000 1.243 1078 I CA 0.393 61.557 61.300 -0.225 0.000 1.459 1078 I CB -0.508 37.215 38.000 -0.462 0.000 1.093 1078 I HN 0.524 nan 8.210 nan 0.000 0.453 1079 Y N 2.635 122.944 120.300 0.014 0.000 2.578 1079 Y HA 0.440 4.989 4.550 -0.000 0.000 0.297 1079 Y C 1.761 177.686 175.900 0.040 0.000 1.176 1079 Y CA 0.089 58.185 58.100 -0.008 0.000 1.315 1079 Y CB -0.440 37.975 38.460 -0.075 0.000 1.031 1079 Y HN 0.441 nan 8.280 nan 0.000 0.524 1080 G N -0.819 108.079 108.800 0.164 0.000 1.676 1080 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.199 1080 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.199 1080 G C 0.579 175.529 174.900 0.083 0.000 1.990 1080 G CA 0.238 45.405 45.100 0.111 0.000 1.393 1080 G HN 0.171 nan 8.290 nan 0.000 0.449 1081 E N 0.189 120.452 120.200 0.105 0.000 2.645 1081 E HA 0.351 4.701 4.350 -0.000 0.000 0.198 1081 E C 0.769 177.450 176.600 0.135 0.000 1.091 1081 E CA 0.778 57.222 56.400 0.073 0.000 1.096 1081 E CB 0.183 29.906 29.700 0.037 0.000 2.013 1081 E HN 0.580 nan 8.360 nan 0.000 0.537 1082 K N 0.256 120.746 120.400 0.149 0.000 2.306 1082 K HA 0.475 4.795 4.320 -0.000 0.000 0.236 1082 K C -0.730 176.050 176.600 0.300 0.000 1.013 1082 K CA -0.764 55.632 56.287 0.181 0.000 0.857 1082 K CB 1.538 34.080 32.500 0.070 0.000 1.214 1082 K HN 0.203 nan 8.250 nan 0.000 0.449 1083 F N -1.681 118.321 119.950 0.087 0.000 2.662 1083 F HA 0.414 4.941 4.527 -0.000 0.000 0.312 1083 F C -0.260 175.548 175.800 0.013 0.000 1.113 1083 F CA -1.117 56.912 58.000 0.048 0.000 0.951 1083 F CB 0.946 39.990 39.000 0.074 0.000 1.344 1083 F HN 0.629 nan 8.300 nan 0.000 0.462 1084 E N 0.565 120.827 120.200 0.104 0.000 2.410 1084 E HA 0.043 4.393 4.350 -0.000 0.000 0.255 1084 E C -1.045 175.469 176.600 -0.143 0.000 1.194 1084 E CA -0.208 56.173 56.400 -0.032 0.000 0.955 1084 E CB 0.394 30.111 29.700 0.027 0.000 0.988 1084 E HN 0.638 nan 8.360 nan 0.000 0.461 1085 D N 1.860 122.171 120.400 -0.148 0.000 2.508 1085 D HA -0.009 4.631 4.640 -0.000 0.000 0.224 1085 D C 0.967 177.115 176.300 -0.253 0.000 1.171 1085 D CA 0.138 53.981 54.000 -0.262 0.000 1.006 1085 D CB 0.307 40.951 40.800 -0.260 0.000 1.073 1085 D HN 0.619 nan 8.370 nan 0.000 0.513 1086 E N 2.591 122.715 120.200 -0.128 0.000 2.113 1086 E HA -0.316 4.034 4.350 -0.000 0.000 0.210 1086 E C 0.156 176.664 176.600 -0.154 0.000 1.040 1086 E CA 1.581 57.938 56.400 -0.072 0.000 0.847 1086 E CB 0.230 29.940 29.700 0.016 0.000 0.755 1086 E HN 0.600 nan 8.360 nan 0.000 0.459 1087 N N -3.137 115.384 118.700 -0.298 0.000 3.348 1087 N HA 0.119 4.859 4.740 -0.000 0.000 0.233 1087 N C -1.724 173.502 175.510 -0.472 0.000 1.440 1087 N CA -0.658 52.215 53.050 -0.296 0.000 0.887 1087 N CB 0.028 38.469 38.487 -0.076 0.000 1.410 1087 N HN -0.037 nan 8.380 nan 0.000 0.502 1088 F N 0.626 120.614 119.950 0.064 0.000 2.471 1088 F HA 0.559 5.086 4.527 -0.000 0.000 0.318 1088 F C 0.612 176.451 175.800 0.064 0.000 1.308 1088 F CA -0.661 57.383 58.000 0.074 0.000 1.162 1088 F CB 0.100 39.144 39.000 0.073 0.000 1.383 1088 F HN 0.508 nan 8.300 nan 0.000 0.552 1089 I N -0.267 120.400 120.570 0.162 0.000 2.628 1089 I HA 0.028 4.198 4.170 -0.000 0.000 0.255 1089 I C 0.667 176.843 176.117 0.098 0.000 1.119 1089 I CA 0.601 61.968 61.300 0.112 0.000 1.448 1089 I CB 0.278 38.317 38.000 0.065 0.000 1.133 1089 I HN 0.044 nan 8.210 nan 0.000 0.438 1090 L N 0.839 122.123 121.223 0.100 0.000 2.375 1090 L HA 0.400 4.740 4.340 -0.000 0.000 0.268 1090 L C -0.505 176.414 176.870 0.081 0.000 1.058 1090 L CA -0.629 54.252 54.840 0.068 0.000 0.803 1090 L CB 1.071 43.171 42.059 0.068 0.000 1.212 1090 L HN -0.043 nan 8.230 nan 0.000 0.451 1091 K N -0.591 119.842 120.400 0.054 0.000 2.267 1091 K HA 0.393 4.713 4.320 -0.000 0.000 0.246 1091 K C -0.944 175.678 176.600 0.036 0.000 0.954 1091 K CA -0.829 55.517 56.287 0.098 0.000 0.824 1091 K CB 1.289 33.855 32.500 0.111 0.000 1.167 1091 K HN 0.367 nan 8.250 nan 0.000 0.431 1092 H N 0.961 120.044 119.070 0.022 0.000 3.195 1092 H HA 0.003 4.559 4.556 -0.000 0.000 0.241 1092 H C 0.572 175.895 175.328 -0.009 0.000 1.823 1092 H CA 0.016 56.055 56.048 -0.016 0.000 1.466 1092 H CB -0.747 28.984 29.762 -0.052 0.000 1.819 1092 H HN 0.627 nan 8.280 nan 0.000 0.575 1093 T N -1.470 113.130 114.554 0.076 0.000 3.163 1093 T HA 0.253 4.603 4.350 -0.000 0.000 0.260 1093 T C 1.139 175.872 174.700 0.055 0.000 1.156 1093 T CA 0.320 62.456 62.100 0.060 0.000 1.072 1093 T CB 0.221 69.110 68.868 0.036 0.000 0.937 1093 T HN 0.639 nan 8.240 nan 0.000 0.528 1094 G N 0.798 109.632 108.800 0.055 0.000 2.324 1094 G HA2 0.410 4.370 3.960 -0.000 0.000 0.293 1094 G HA3 0.410 4.370 3.960 -0.000 0.000 0.293 1094 G C -3.393 171.532 174.900 0.042 0.000 1.297 1094 G CA -1.276 43.855 45.100 0.053 0.000 0.853 1094 G HN -0.028 nan 8.290 nan 0.000 0.535 1095 P HA 0.382 nan 4.420 nan 0.000 0.264 1095 P C 1.010 178.315 177.300 0.009 0.000 1.193 1095 P CA 2.098 65.217 63.100 0.031 0.000 0.763 1095 P CB 1.043 32.761 31.700 0.029 0.000 0.810 1096 G N 2.975 111.776 108.800 0.001 0.000 2.307 1096 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.210 1096 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.210 1096 G C 0.188 175.058 174.900 -0.050 0.000 1.005 1096 G CA -0.563 44.529 45.100 -0.013 0.000 0.634 1096 G HN 0.453 nan 8.290 nan 0.000 0.496 1097 I N 1.866 122.385 120.570 -0.084 0.000 2.826 1097 I HA 0.177 4.347 4.170 -0.000 0.000 0.295 1097 I C 0.541 176.447 176.117 -0.351 0.000 1.213 1097 I CA 0.099 61.280 61.300 -0.199 0.000 1.436 1097 I CB 0.623 38.521 38.000 -0.170 0.000 1.348 1097 I HN 0.260 nan 8.210 nan 0.000 0.570 1098 L N 7.202 128.070 121.223 -0.592 0.000 2.287 1098 L HA 0.484 4.824 4.340 -0.000 0.000 0.287 1098 L C -0.079 176.168 176.870 -1.040 0.000 1.022 1098 L CA 0.443 54.752 54.840 -0.884 0.000 0.814 1098 L CB 1.409 42.666 42.059 -1.337 0.000 1.217 1098 L HN 0.666 nan 8.230 nan 0.000 0.420 1099 S N 4.999 120.193 115.700 -0.844 0.000 2.595 1099 S HA 0.691 5.161 4.470 -0.000 0.000 0.281 1099 S C -0.762 173.823 174.600 -0.025 0.000 1.117 1099 S CA -0.863 57.038 58.200 -0.498 0.000 0.873 1099 S CB 1.168 63.938 63.200 -0.717 0.000 1.108 1099 S HN 0.558 nan 8.310 nan 0.000 0.477 1100 M N 3.187 123.013 119.600 0.375 0.000 2.162 1100 M HA 0.391 4.871 4.480 -0.000 0.000 0.356 1100 M C 0.463 177.134 176.300 0.618 0.000 1.303 1100 M CA -0.282 55.277 55.300 0.432 0.000 1.116 1100 M CB 0.281 33.013 32.600 0.220 0.000 1.632 1100 M HN 0.794 nan 8.290 nan 0.000 0.469 1101 A N 4.877 128.034 122.820 0.561 0.000 2.322 1101 A HA 0.669 4.989 4.320 -0.000 0.000 0.269 1101 A C 0.099 177.905 177.584 0.370 0.000 1.094 1101 A CA -0.380 51.974 52.037 0.528 0.000 0.807 1101 A CB 0.343 19.540 19.000 0.327 0.000 1.047 1101 A HN 0.948 nan 8.150 nan 0.000 0.487 1102 N N -1.814 117.092 118.700 0.344 0.000 3.116 1102 N HA 0.531 5.271 4.740 -0.000 0.000 0.244 1102 N C -0.915 174.660 175.510 0.108 0.000 1.485 1102 N CA -0.042 53.098 53.050 0.151 0.000 0.884 1102 N CB 1.144 39.661 38.487 0.050 0.000 1.415 1102 N HN 0.750 nan 8.380 nan 0.000 0.524 1103 A N -0.363 122.485 122.820 0.048 0.000 3.106 1103 A HA 0.786 5.106 4.320 -0.000 0.000 0.306 1103 A C 0.795 178.387 177.584 0.013 0.000 1.192 1103 A CA 0.197 52.255 52.037 0.036 0.000 0.994 1103 A CB -1.462 17.553 19.000 0.026 0.000 1.107 1103 A HN 1.776 nan 8.150 nan 0.000 0.585 1104 G N 0.465 109.261 108.800 -0.007 0.000 2.525 1104 G HA2 0.005 3.965 3.960 -0.000 0.000 0.685 1104 G HA3 0.005 3.965 3.960 -0.000 0.000 0.685 1104 G C -3.287 171.600 174.900 -0.022 0.000 1.290 1104 G CA -0.619 44.470 45.100 -0.019 0.000 0.915 1104 G HN 0.295 nan 8.290 nan 0.000 0.548 1105 P HA 0.219 nan 4.420 nan 0.000 0.264 1105 P C 0.173 177.480 177.300 0.012 0.000 1.193 1105 P CA 0.562 63.683 63.100 0.036 0.000 0.763 1105 P CB 0.162 31.897 31.700 0.059 0.000 0.810 1106 N N 0.264 118.958 118.700 -0.009 0.000 2.783 1106 N HA -0.128 4.612 4.740 -0.000 0.000 0.247 1106 N C -0.106 175.367 175.510 -0.061 0.000 1.089 1106 N CA 1.723 54.745 53.050 -0.047 0.000 0.690 1106 N CB -2.341 36.141 38.487 -0.009 0.000 0.991 1106 N HN 0.618 nan 8.380 nan 0.000 0.552 1107 T N -4.443 110.060 114.554 -0.085 0.000 3.487 1107 T HA 0.226 4.576 4.350 -0.000 0.000 0.287 1107 T C -0.177 174.462 174.700 -0.102 0.000 1.004 1107 T CA -0.704 61.358 62.100 -0.064 0.000 0.977 1107 T CB 0.101 68.956 68.868 -0.021 0.000 1.180 1107 T HN 0.064 nan 8.240 nan 0.000 0.490 1108 N N 1.380 119.917 118.700 -0.271 0.000 2.442 1108 N HA 0.388 5.128 4.740 -0.000 0.000 0.265 1108 N C 0.839 176.249 175.510 -0.167 0.000 1.138 1108 N CA 0.262 53.079 53.050 -0.388 0.000 0.956 1108 N CB 1.789 39.629 38.487 -1.079 0.000 1.067 1108 N HN 0.607 nan 8.380 nan 0.000 0.474 1109 G N 0.775 109.603 108.800 0.046 0.000 2.487 1109 G HA2 0.022 3.982 3.960 -0.000 0.000 0.212 1109 G HA3 0.022 3.982 3.960 -0.000 0.000 0.212 1109 G C 0.748 175.817 174.900 0.282 0.000 1.988 1109 G CA 0.235 45.438 45.100 0.173 0.000 0.724 1109 G HN 0.554 nan 8.290 nan 0.000 0.755 1110 S N -1.310 114.553 115.700 0.272 0.000 2.617 1110 S HA 0.264 4.734 4.470 -0.000 0.000 0.278 1110 S C 0.520 175.455 174.600 0.560 0.000 1.082 1110 S CA -0.162 58.312 58.200 0.458 0.000 1.228 1110 S CB 0.152 63.644 63.200 0.486 0.000 1.130 1110 S HN 0.349 nan 8.310 nan 0.000 0.621 1111 Q N 1.222 121.215 119.800 0.321 0.000 2.392 1111 Q HA 0.546 4.886 4.340 -0.000 0.000 0.262 1111 Q C -0.702 175.504 176.000 0.342 0.000 1.003 1111 Q CA 0.054 55.989 55.803 0.221 0.000 0.888 1111 Q CB 0.555 29.356 28.738 0.105 0.000 1.260 1111 Q HN 0.653 nan 8.270 nan 0.000 0.435 1112 F N -0.453 119.630 119.950 0.221 0.000 2.745 1112 F HA 0.764 5.291 4.527 -0.000 0.000 0.316 1112 F C -1.524 174.440 175.800 0.273 0.000 1.155 1112 F CA -1.676 56.483 58.000 0.264 0.000 0.937 1112 F CB 1.080 40.250 39.000 0.283 0.000 1.361 1112 F HN 0.421 nan 8.300 nan 0.000 0.472 1113 F N -0.196 119.855 119.950 0.169 0.000 2.613 1113 F HA 0.831 5.358 4.527 -0.000 0.000 0.310 1113 F C -1.908 173.981 175.800 0.148 0.000 1.085 1113 F CA -1.920 56.102 58.000 0.036 0.000 0.945 1113 F CB 1.466 40.371 39.000 -0.157 0.000 1.298 1113 F HN 0.491 nan 8.300 nan 0.000 0.455 1114 I N 2.875 123.599 120.570 0.257 0.000 2.355 1114 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 1114 I C -0.580 175.602 176.117 0.108 0.000 0.999 1114 I CA -0.675 60.706 61.300 0.135 0.000 1.163 1114 I CB 1.246 39.416 38.000 0.283 0.000 1.316 1114 I HN 0.693 nan 8.210 nan 0.000 0.454 1115 C N 3.757 123.079 119.300 0.038 0.000 2.644 1115 C HA 0.235 4.694 4.460 -0.000 0.000 0.417 1115 C C 1.604 176.629 174.990 0.057 0.000 1.304 1115 C CA -0.264 58.795 59.018 0.069 0.000 2.035 1115 C CB 0.108 27.892 27.740 0.073 0.000 2.673 1115 C HN 0.854 nan 8.230 nan 0.000 0.602 1116 T N -1.295 113.303 114.554 0.073 0.000 3.296 1116 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 1116 T C -0.175 174.584 174.700 0.098 0.000 1.014 1116 T CA 0.299 62.440 62.100 0.069 0.000 0.920 1116 T CB -0.030 68.873 68.868 0.057 0.000 1.143 1116 T HN 1.256 nan 8.240 nan 0.000 0.522 1117 A N 0.861 123.752 122.820 0.119 0.000 2.490 1117 A HA 0.635 4.955 4.320 -0.000 0.000 0.292 1117 A C -1.427 176.239 177.584 0.137 0.000 1.047 1117 A CA -1.224 50.897 52.037 0.141 0.000 0.632 1117 A CB 0.705 19.826 19.000 0.202 0.000 1.323 1117 A HN 0.300 nan 8.150 nan 0.000 0.448 1118 K N 0.988 121.470 120.400 0.138 0.000 2.349 1118 K HA 0.421 4.741 4.320 -0.000 0.000 0.288 1118 K C 0.013 176.668 176.600 0.092 0.000 1.058 1118 K CA 0.778 57.133 56.287 0.114 0.000 0.953 1118 K CB 0.267 32.837 32.500 0.116 0.000 0.997 1118 K HN 0.823 nan 8.250 nan 0.000 0.477 1119 T N 1.750 116.247 114.554 -0.094 0.000 3.390 1119 T HA 0.081 4.431 4.350 -0.000 0.000 0.315 1119 T C 0.799 175.070 174.700 -0.714 0.000 1.799 1119 T CA -0.760 60.907 62.100 -0.721 0.000 1.553 1119 T CB 0.541 69.035 68.868 -0.623 0.000 1.002 1119 T HN 0.742 nan 8.240 nan 0.000 0.715 1120 E N 1.369 121.432 120.200 -0.228 0.000 2.333 1120 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 1120 E C 1.179 177.763 176.600 -0.026 0.000 1.007 1120 E CA 0.738 57.115 56.400 -0.038 0.000 0.845 1120 E CB -0.523 29.247 29.700 0.118 0.000 0.766 1120 E HN 0.983 nan 8.360 nan 0.000 0.507 1121 W N 0.897 122.200 121.300 0.005 0.000 2.800 1121 W HA 0.219 4.878 4.660 -0.000 0.000 0.249 1121 W C 1.507 178.015 176.519 -0.019 0.000 1.294 1121 W CA -0.054 57.286 57.345 -0.009 0.000 1.402 1121 W CB -0.468 28.980 29.460 -0.020 0.000 1.126 1121 W HN -0.132 nan 8.180 nan 0.000 0.652 1122 L N 1.052 121.936 121.223 -0.566 0.000 2.509 1122 L HA 0.076 4.416 4.340 -0.000 0.000 0.222 1122 L C 0.399 177.143 176.870 -0.210 0.000 1.123 1122 L CA 0.110 54.700 54.840 -0.417 0.000 0.856 1122 L CB -0.835 40.722 42.059 -0.838 0.000 0.985 1122 L HN -0.196 nan 8.230 nan 0.000 0.456 1123 D N 1.421 121.740 120.400 -0.134 0.000 2.487 1123 D HA 0.184 4.824 4.640 -0.000 0.000 0.243 1123 D C 1.291 177.588 176.300 -0.005 0.000 1.154 1123 D CA 1.405 55.468 54.000 0.104 0.000 0.876 1123 D CB 1.244 42.114 40.800 0.117 0.000 1.161 1123 D HN 0.294 nan 8.370 nan 0.000 0.478 1124 G N 2.744 111.501 108.800 -0.072 0.000 2.225 1124 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.254 1124 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.254 1124 G C 1.142 175.478 174.900 -0.940 0.000 0.988 1124 G CA 0.561 45.251 45.100 -0.682 0.000 0.625 1124 G HN 0.522 nan 8.290 nan 0.000 0.527 1125 K N -0.636 119.615 120.400 -0.247 0.000 2.313 1125 K HA 0.214 4.534 4.320 -0.000 0.000 0.197 1125 K C 0.472 177.094 176.600 0.037 0.000 1.061 1125 K CA 0.281 56.499 56.287 -0.115 0.000 0.980 1125 K CB 0.359 32.863 32.500 0.007 0.000 0.888 1125 K HN 0.518 nan 8.250 nan 0.000 0.502 1126 H N 0.148 119.477 119.070 0.431 0.000 2.600 1126 H HA 0.230 4.786 4.556 -0.000 0.000 0.357 1126 H C -0.990 174.681 175.328 0.572 0.000 1.106 1126 H CA -0.800 55.564 56.048 0.527 0.000 1.193 1126 H CB 2.219 32.328 29.762 0.579 0.000 1.594 1126 H HN -0.240 nan 8.280 nan 0.000 0.526 1127 V N 4.204 124.384 119.914 0.444 0.000 2.427 1127 V HA 0.011 4.131 4.120 -0.000 0.000 0.268 1127 V C 0.536 176.764 176.094 0.224 0.000 1.046 1127 V CA -0.370 62.063 62.300 0.221 0.000 0.970 1127 V CB 0.680 32.505 31.823 0.004 0.000 1.001 1127 V HN 0.398 nan 8.190 nan 0.000 0.476 1128 V N 7.089 127.054 119.914 0.085 0.000 2.530 1128 V HA 0.269 4.389 4.120 -0.000 0.000 0.282 1128 V C 0.498 176.647 176.094 0.092 0.000 1.048 1128 V CA 0.142 62.386 62.300 -0.093 0.000 0.997 1128 V CB 0.807 32.475 31.823 -0.257 0.000 0.987 1128 V HN 0.941 nan 8.190 nan 0.000 0.477 1129 F N 1.472 121.290 119.950 -0.220 0.000 2.974 1129 F HA 0.794 5.321 4.527 -0.000 0.000 0.357 1129 F C 0.396 175.854 175.800 -0.570 0.000 1.114 1129 F CA -0.086 57.783 58.000 -0.218 0.000 1.099 1129 F CB 0.086 38.986 39.000 -0.166 0.000 1.205 1129 F HN 0.587 nan 8.300 nan 0.000 0.535 1130 G N 0.679 108.675 108.800 -1.340 0.000 2.550 1130 G HA2 0.522 4.482 3.960 -0.000 0.000 0.293 1130 G HA3 0.522 4.482 3.960 -0.000 0.000 0.293 1130 G C -2.333 171.872 174.900 -1.157 0.000 1.402 1130 G CA -0.985 43.136 45.100 -1.632 0.000 0.784 1130 G HN 0.285 nan 8.290 nan 0.000 0.482 1131 K N -0.143 119.772 120.400 -0.809 0.000 2.557 1131 K HA 0.506 4.826 4.320 -0.000 0.000 0.261 1131 K C -0.869 175.682 176.600 -0.081 0.000 0.932 1131 K CA -0.699 55.420 56.287 -0.280 0.000 0.829 1131 K CB 2.582 35.096 32.500 0.022 0.000 1.358 1131 K HN 0.425 nan 8.250 nan 0.000 0.430 1132 V N 5.302 125.208 119.914 -0.013 0.000 2.557 1132 V HA -0.041 4.079 4.120 -0.000 0.000 0.301 1132 V C 1.401 177.427 176.094 -0.114 0.000 1.026 1132 V CA 0.522 62.749 62.300 -0.122 0.000 1.137 1132 V CB 0.922 32.649 31.823 -0.160 0.000 0.917 1132 V HN 0.803 nan 8.190 nan 0.000 0.484 1133 K N 3.098 123.405 120.400 -0.155 0.000 2.044 1133 K HA 0.165 4.485 4.320 -0.000 0.000 0.204 1133 K C 0.320 176.856 176.600 -0.108 0.000 1.045 1133 K CA 0.934 57.167 56.287 -0.090 0.000 0.951 1133 K CB 0.352 32.808 32.500 -0.073 0.000 0.738 1133 K HN 0.769 nan 8.250 nan 0.000 0.443 1134 E N -2.046 118.054 120.200 -0.166 0.000 2.363 1134 E HA 0.314 4.664 4.350 -0.000 0.000 0.281 1134 E C -0.712 175.773 176.600 -0.190 0.000 0.953 1134 E CA -0.051 56.263 56.400 -0.144 0.000 0.778 1134 E CB 2.227 31.862 29.700 -0.109 0.000 1.220 1134 E HN 0.287 nan 8.360 nan 0.000 0.431 1135 G N 1.444 110.155 108.800 -0.148 0.000 2.159 1135 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.170 1135 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.170 1135 G C 0.617 175.437 174.900 -0.134 0.000 1.007 1135 G CA 0.211 45.225 45.100 -0.144 0.000 0.672 1135 G HN 0.455 nan 8.290 nan 0.000 0.507 1136 M N 1.843 121.371 119.600 -0.119 0.000 2.279 1136 M HA 0.012 4.492 4.480 -0.000 0.000 0.264 1136 M C 2.128 178.384 176.300 -0.073 0.000 1.062 1136 M CA 2.560 57.806 55.300 -0.090 0.000 1.099 1136 M CB -0.700 31.860 32.600 -0.068 0.000 1.394 1136 M HN 0.566 nan 8.290 nan 0.000 0.426 1137 N N -0.630 118.028 118.700 -0.071 0.000 2.188 1137 N HA -0.144 4.596 4.740 -0.000 0.000 0.184 1137 N C 1.310 176.778 175.510 -0.070 0.000 1.018 1137 N CA 1.528 54.540 53.050 -0.063 0.000 0.858 1137 N CB -0.617 37.837 38.487 -0.055 0.000 0.989 1137 N HN 0.279 nan 8.380 nan 0.000 0.426 1138 I N 0.369 120.897 120.570 -0.069 0.000 2.439 1138 I HA -0.078 4.092 4.170 -0.000 0.000 0.251 1138 I C 1.772 177.841 176.117 -0.080 0.000 1.139 1138 I CA 0.461 61.725 61.300 -0.061 0.000 1.438 1138 I CB -0.245 37.731 38.000 -0.040 0.000 1.085 1138 I HN 0.036 nan 8.210 nan 0.000 0.427 1139 V N -0.326 119.539 119.914 -0.083 0.000 3.041 1139 V HA -0.145 3.975 4.120 -0.000 0.000 0.260 1139 V C 2.319 178.358 176.094 -0.092 0.000 1.105 1139 V CA 1.049 63.297 62.300 -0.087 0.000 1.125 1139 V CB -0.506 31.284 31.823 -0.056 0.000 0.730 1139 V HN 0.311 nan 8.190 nan 0.000 0.479 1140 E N 0.955 121.100 120.200 -0.092 0.000 2.051 1140 E HA -0.021 4.329 4.350 -0.000 0.000 0.189 1140 E C 2.255 178.761 176.600 -0.156 0.000 0.979 1140 E CA 1.317 57.660 56.400 -0.095 0.000 0.803 1140 E CB -0.412 29.242 29.700 -0.078 0.000 0.761 1140 E HN 0.504 nan 8.360 nan 0.000 0.451 1141 A N 0.184 122.892 122.820 -0.187 0.000 2.119 1141 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 1141 A C 2.079 179.404 177.584 -0.432 0.000 1.153 1141 A CA 1.079 52.926 52.037 -0.317 0.000 0.692 1141 A CB -0.456 18.411 19.000 -0.221 0.000 0.799 1141 A HN 0.342 nan 8.150 nan 0.000 0.458 1142 M N 0.146 119.602 119.600 -0.240 0.000 2.123 1142 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 1142 M C 2.049 178.259 176.300 -0.151 0.000 1.069 1142 M CA 2.176 57.372 55.300 -0.172 0.000 1.133 1142 M CB -0.184 32.317 32.600 -0.165 0.000 1.356 1142 M HN 0.610 nan 8.290 nan 0.000 0.415 1143 E N -0.506 119.611 120.200 -0.137 0.000 2.418 1143 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 1143 E C 1.687 178.238 176.600 -0.082 0.000 1.026 1143 E CA 0.554 56.912 56.400 -0.069 0.000 0.862 1143 E CB -0.286 29.395 29.700 -0.032 0.000 0.799 1143 E HN 0.513 nan 8.360 nan 0.000 0.518 1144 R N -0.342 120.022 120.500 -0.227 0.000 2.235 1144 R HA 0.007 4.346 4.340 -0.000 0.000 0.213 1144 R C 0.122 176.358 176.300 -0.106 0.000 1.059 1144 R CA 0.565 56.519 56.100 -0.243 0.000 0.997 1144 R CB 0.044 30.087 30.300 -0.427 0.000 0.884 1144 R HN 0.200 nan 8.270 nan 0.000 0.462 1145 F N -0.312 119.644 119.950 0.009 0.000 2.986 1145 F HA 0.334 4.861 4.527 -0.000 0.000 0.297 1145 F C 1.201 177.015 175.800 0.023 0.000 1.210 1145 F CA -1.011 56.998 58.000 0.015 0.000 1.346 1145 F CB 0.115 39.122 39.000 0.012 0.000 1.007 1145 F HN -0.058 nan 8.300 nan 0.000 0.512 1146 G N -0.595 108.310 108.800 0.175 0.000 3.441 1146 G HA2 0.546 4.506 3.960 -0.000 0.000 0.195 1146 G HA3 0.546 4.506 3.960 -0.000 0.000 0.195 1146 G C -0.644 174.323 174.900 0.111 0.000 1.633 1146 G CA -0.114 45.061 45.100 0.125 0.000 0.895 1146 G HN 0.220 nan 8.290 nan 0.000 0.654 1147 S N -3.241 112.515 115.700 0.093 0.000 2.735 1147 S HA 0.223 4.693 4.470 -0.000 0.000 0.279 1147 S C 0.480 175.124 174.600 0.073 0.000 0.989 1147 S CA -0.290 57.957 58.200 0.078 0.000 0.883 1147 S CB 1.128 64.372 63.200 0.073 0.000 1.117 1147 S HN 0.524 nan 8.310 nan 0.000 0.458 1148 R N 2.291 122.825 120.500 0.057 0.000 2.096 1148 R HA 0.030 4.370 4.340 -0.000 0.000 0.235 1148 R C 2.079 178.407 176.300 0.048 0.000 1.127 1148 R CA 2.409 58.537 56.100 0.046 0.000 0.968 1148 R CB -0.616 29.701 30.300 0.030 0.000 0.861 1148 R HN 0.645 nan 8.270 nan 0.000 0.440 1149 N N -1.515 117.214 118.700 0.049 0.000 2.109 1149 N HA -0.083 4.657 4.740 -0.000 0.000 0.188 1149 N C 0.983 176.534 175.510 0.067 0.000 1.034 1149 N CA 2.000 55.079 53.050 0.049 0.000 0.846 1149 N CB 0.264 38.778 38.487 0.045 0.000 1.010 1149 N HN 0.328 nan 8.380 nan 0.000 0.425 1150 G N 0.809 109.654 108.800 0.075 0.000 3.345 1150 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.199 1150 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.199 1150 G C -0.092 174.857 174.900 0.082 0.000 1.057 1150 G CA -0.063 45.087 45.100 0.084 0.000 0.865 1150 G HN 0.459 nan 8.290 nan 0.000 0.449 1151 K N 2.506 122.951 120.400 0.076 0.000 2.543 1151 K HA 0.249 4.569 4.320 -0.000 0.000 0.279 1151 K C 0.254 176.903 176.600 0.081 0.000 1.001 1151 K CA 1.222 57.554 56.287 0.075 0.000 1.088 1151 K CB 0.040 32.576 32.500 0.060 0.000 0.863 1151 K HN 0.422 nan 8.250 nan 0.000 0.488 1152 T N 1.124 115.730 114.554 0.087 0.000 2.743 1152 T HA 0.136 4.486 4.350 -0.000 0.000 0.292 1152 T C 1.206 175.944 174.700 0.064 0.000 0.972 1152 T CA -0.427 61.729 62.100 0.094 0.000 0.967 1152 T CB 1.570 70.508 68.868 0.116 0.000 0.926 1152 T HN 0.573 nan 8.240 nan 0.000 0.459 1153 S N 2.844 118.578 115.700 0.056 0.000 2.400 1153 S HA -0.053 4.417 4.470 -0.000 0.000 0.232 1153 S C 0.600 175.160 174.600 -0.067 0.000 1.025 1153 S CA 0.570 58.771 58.200 0.002 0.000 0.993 1153 S CB -0.462 62.744 63.200 0.010 0.000 0.808 1153 S HN 0.779 nan 8.310 nan 0.000 0.478 1154 K N 0.979 121.324 120.400 -0.091 0.000 2.378 1154 K HA 0.367 4.687 4.320 -0.000 0.000 0.252 1154 K C -1.010 175.579 176.600 -0.019 0.000 0.931 1154 K CA -0.676 55.522 56.287 -0.148 0.000 0.794 1154 K CB 1.896 34.136 32.500 -0.433 0.000 1.181 1154 K HN 0.023 nan 8.250 nan 0.000 0.425 1155 K N 4.406 124.806 120.400 0.001 0.000 2.237 1155 K HA 0.082 4.402 4.320 -0.000 0.000 0.283 1155 K C -0.343 176.312 176.600 0.092 0.000 1.080 1155 K CA -0.290 56.034 56.287 0.061 0.000 0.965 1155 K CB 0.137 32.669 32.500 0.054 0.000 1.098 1155 K HN 0.400 nan 8.250 nan 0.000 0.434 1156 I N 4.395 125.052 120.570 0.144 0.000 2.352 1156 I HA 0.125 4.295 4.170 -0.000 0.000 0.290 1156 I C 0.279 176.541 176.117 0.242 0.000 1.036 1156 I CA -0.138 61.272 61.300 0.183 0.000 1.336 1156 I CB 0.717 38.828 38.000 0.185 0.000 1.407 1156 I HN 0.529 nan 8.210 nan 0.000 0.497 1157 T N 6.596 121.275 114.554 0.209 0.000 2.908 1157 T HA 0.582 4.932 4.350 -0.000 0.000 0.290 1157 T C 0.393 175.217 174.700 0.207 0.000 1.034 1157 T CA -0.508 61.715 62.100 0.205 0.000 1.010 1157 T CB 2.261 71.214 68.868 0.142 0.000 1.068 1157 T HN 0.277 nan 8.240 nan 0.000 0.481 1158 I N 2.680 123.342 120.570 0.152 0.000 2.241 1158 I HA 0.221 4.391 4.170 -0.000 0.000 0.294 1158 I C 1.613 177.783 176.117 0.088 0.000 1.145 1158 I CA -0.478 60.871 61.300 0.081 0.000 1.261 1158 I CB 0.432 38.325 38.000 -0.177 0.000 1.475 1158 I HN 0.871 nan 8.210 nan 0.000 0.533 1159 A N 4.308 127.207 122.820 0.132 0.000 1.917 1159 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 1159 A C 0.863 178.518 177.584 0.118 0.000 1.182 1159 A CA 1.594 53.703 52.037 0.119 0.000 0.633 1159 A CB -0.049 19.027 19.000 0.127 0.000 0.819 1159 A HN 0.659 nan 8.150 nan 0.000 0.448 1160 D N -2.938 117.559 120.400 0.163 0.000 2.706 1160 D HA 0.440 5.080 4.640 -0.000 0.000 0.225 1160 D C -1.517 174.899 176.300 0.193 0.000 1.241 1160 D CA 0.272 54.369 54.000 0.163 0.000 0.784 1160 D CB 1.821 42.749 40.800 0.213 0.000 1.521 1160 D HN 0.458 nan 8.370 nan 0.000 0.461 1161 C N 0.719 120.014 119.300 -0.009 0.000 3.173 1161 C HA 1.109 5.569 4.460 -0.000 0.000 0.310 1161 C C 0.203 174.820 174.990 -0.623 0.000 1.306 1161 C CA -0.322 58.507 59.018 -0.315 0.000 1.426 1161 C CB 1.213 29.049 27.740 0.159 0.000 1.800 1161 C HN 0.748 nan 8.230 nan 0.000 0.470 1162 G N 0.235 108.384 108.800 -1.085 0.000 2.342 1162 G HA2 0.515 4.475 3.960 -0.000 0.000 0.297 1162 G HA3 0.515 4.475 3.960 -0.000 0.000 0.297 1162 G C -2.446 172.265 174.900 -0.314 0.000 1.313 1162 G CA -0.488 44.292 45.100 -0.534 0.000 0.830 1162 G HN 1.063 nan 8.290 nan 0.000 0.506 1163 Q N -0.513 119.261 119.800 -0.042 0.000 2.293 1163 Q HA 0.639 4.979 4.340 -0.000 0.000 0.261 1163 Q C -0.063 176.030 176.000 0.154 0.000 0.960 1163 Q CA -0.675 55.165 55.803 0.061 0.000 0.882 1163 Q CB 1.478 30.225 28.738 0.016 0.000 1.275 1163 Q HN 0.428 nan 8.270 nan 0.000 0.445 1164 L N 2.244 123.575 121.223 0.179 0.000 2.701 1164 L HA 0.438 4.778 4.340 -0.000 0.000 0.238 1164 L C 0.423 177.341 176.870 0.080 0.000 1.106 1164 L CA 0.175 55.100 54.840 0.143 0.000 0.898 1164 L CB 0.598 42.747 42.059 0.149 0.000 1.188 1164 L HN 0.709 nan 8.230 nan 0.000 0.508 1165 E N 0.000 120.243 120.200 0.071 0.000 2.725 1165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1165 E CA 0.000 56.429 56.400 0.048 0.000 0.976 1165 E CB 0.000 29.726 29.700 0.043 0.000 0.812 1165 E HN 0.000 nan 8.360 nan 0.000 0.440