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 1awq_1_A 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 0.000 176.123 176.094 0.048 0.000 1.182 1002 V CA 0.000 62.322 62.300 0.037 0.000 1.235 1002 V CB 0.000 31.844 31.823 0.034 0.000 1.184 1003 N N 3.491 122.228 118.700 0.061 0.000 2.414 1003 N HA 0.242 4.983 4.740 0.000 0.000 0.268 1003 N C -2.516 173.026 175.510 0.052 0.000 1.286 1003 N CA -0.618 52.475 53.050 0.073 0.000 0.896 1003 N CB 0.649 39.203 38.487 0.113 0.000 1.093 1003 N HN 0.309 nan 8.380 nan 0.000 0.480 1004 P HA 0.029 nan 4.420 nan 0.000 0.266 1004 P C -0.644 176.685 177.300 0.050 0.000 1.193 1004 P CA 0.330 63.463 63.100 0.055 0.000 0.770 1004 P CB 0.557 32.298 31.700 0.068 0.000 0.836 1005 T N 1.855 116.451 114.554 0.070 0.000 2.841 1005 T HA 0.532 4.882 4.350 0.000 0.000 0.285 1005 T C -0.159 174.631 174.700 0.150 0.000 0.991 1005 T CA -0.484 61.664 62.100 0.081 0.000 0.966 1005 T CB 0.822 69.723 68.868 0.055 0.000 0.962 1005 T HN 0.257 nan 8.240 nan 0.000 0.438 1006 V N 0.668 120.703 119.914 0.202 0.000 3.158 1006 V HA 1.026 5.146 4.120 0.000 0.000 0.311 1006 V C -1.192 175.105 176.094 0.338 0.000 1.181 1006 V CA -1.424 61.032 62.300 0.260 0.000 1.054 1006 V CB 1.771 33.716 31.823 0.203 0.000 1.085 1006 V HN 0.846 nan 8.190 nan 0.000 0.446 1007 F N -1.539 118.488 119.950 0.129 0.000 2.685 1007 F HA 0.929 5.456 4.527 0.000 0.000 0.315 1007 F C -2.023 174.000 175.800 0.371 0.000 1.126 1007 F CA -1.556 56.487 58.000 0.072 0.000 0.950 1007 F CB 1.618 40.632 39.000 0.023 0.000 1.360 1007 F HN 0.434 nan 8.300 nan 0.000 0.469 1008 F N 1.122 121.236 119.950 0.274 0.000 2.547 1008 F HA 0.384 4.911 4.527 0.000 0.000 0.316 1008 F C -0.735 175.232 175.800 0.277 0.000 1.121 1008 F CA -1.518 56.621 58.000 0.231 0.000 0.911 1008 F CB 1.838 41.068 39.000 0.383 0.000 1.179 1008 F HN 0.468 nan 8.300 nan 0.000 0.443 1009 D N 4.358 125.010 120.400 0.421 0.000 2.412 1009 D HA 0.290 4.931 4.640 0.000 0.000 0.224 1009 D C -0.010 176.424 176.300 0.223 0.000 1.093 1009 D CA -0.090 54.091 54.000 0.302 0.000 0.850 1009 D CB 1.411 42.374 40.800 0.271 0.000 1.046 1009 D HN 0.076 nan 8.370 nan 0.000 0.507 1010 I N 1.649 122.340 120.570 0.202 0.000 2.532 1010 I HA 0.484 4.654 4.170 0.000 0.000 0.292 1010 I C 0.640 176.818 176.117 0.102 0.000 1.014 1010 I CA -1.012 60.383 61.300 0.157 0.000 1.340 1010 I CB 0.933 39.011 38.000 0.130 0.000 1.422 1010 I HN 0.240 nan 8.210 nan 0.000 0.528 1011 A N 5.602 128.469 122.820 0.079 0.000 2.449 1011 A HA 0.728 5.048 4.320 0.000 0.000 0.302 1011 A C -1.096 176.485 177.584 -0.005 0.000 1.048 1011 A CA -0.508 51.552 52.037 0.038 0.000 0.708 1011 A CB 1.666 20.688 19.000 0.036 0.000 1.274 1011 A HN 0.353 nan 8.150 nan 0.000 0.410 1012 V N 2.810 122.685 119.914 -0.066 0.000 2.277 1012 V HA 0.345 4.465 4.120 0.000 0.000 0.269 1012 V C -0.392 175.601 176.094 -0.168 0.000 1.036 1012 V CA -0.276 61.908 62.300 -0.193 0.000 0.821 1012 V CB 0.231 31.815 31.823 -0.397 0.000 1.052 1012 V HN 0.969 nan 8.190 nan 0.000 0.462 1013 D N 4.524 124.852 120.400 -0.119 0.000 2.737 1013 D HA -0.179 4.461 4.640 0.000 0.000 0.243 1013 D C 1.308 177.579 176.300 -0.050 0.000 1.109 1013 D CA 1.335 55.285 54.000 -0.083 0.000 0.702 1013 D CB -0.893 39.843 40.800 -0.107 0.000 1.068 1013 D HN 1.189 nan 8.370 nan 0.000 0.432 1014 G N 0.683 109.466 108.800 -0.028 0.000 2.435 1014 G HA2 -0.386 3.574 3.960 0.000 0.000 0.245 1014 G HA3 -0.386 3.574 3.960 0.000 0.000 0.245 1014 G C 0.209 175.105 174.900 -0.007 0.000 1.073 1014 G CA 0.652 45.745 45.100 -0.012 0.000 0.638 1014 G HN 0.576 nan 8.290 nan 0.000 0.521 1015 E N 3.270 123.459 120.200 -0.019 0.000 2.166 1015 E HA 0.313 4.663 4.350 0.000 0.000 0.279 1015 E C -1.954 174.646 176.600 0.001 0.000 1.095 1015 E CA -1.771 54.623 56.400 -0.010 0.000 0.888 1015 E CB 0.610 30.297 29.700 -0.021 0.000 1.041 1015 E HN 0.309 nan 8.360 nan 0.000 0.414 1016 P HA -0.136 nan 4.420 nan 0.000 0.258 1016 P C 0.151 177.472 177.300 0.036 0.000 1.172 1016 P CA 0.199 63.320 63.100 0.035 0.000 0.762 1016 P CB 0.805 32.528 31.700 0.038 0.000 0.764 1017 L N 3.781 125.033 121.223 0.049 0.000 2.262 1017 L HA 0.467 4.807 4.340 0.000 0.000 0.197 1017 L C 0.955 177.860 176.870 0.059 0.000 1.073 1017 L CA 2.076 56.950 54.840 0.058 0.000 0.800 1017 L CB -0.479 41.623 42.059 0.071 0.000 0.987 1017 L HN 0.682 nan 8.230 nan 0.000 0.470 1018 G N -0.958 107.883 108.800 0.068 0.000 2.313 1018 G HA2 0.266 4.226 3.960 0.000 0.000 0.296 1018 G HA3 0.266 4.226 3.960 0.000 0.000 0.296 1018 G C -1.663 173.288 174.900 0.085 0.000 1.356 1018 G CA -0.719 44.416 45.100 0.059 0.000 0.833 1018 G HN 0.205 nan 8.290 nan 0.000 0.552 1019 R N -0.615 119.922 120.500 0.062 0.000 2.532 1019 R HA 0.745 5.085 4.340 0.000 0.000 0.295 1019 R C -1.258 175.057 176.300 0.024 0.000 0.968 1019 R CA -0.542 55.613 56.100 0.091 0.000 0.916 1019 R CB 1.862 32.189 30.300 0.045 0.000 1.124 1019 R HN 0.406 nan 8.270 nan 0.000 0.463 1020 V N 3.523 123.454 119.914 0.028 0.000 2.483 1020 V HA 0.346 4.466 4.120 0.000 0.000 0.297 1020 V C -0.566 175.253 176.094 -0.457 0.000 1.027 1020 V CA -0.652 61.516 62.300 -0.220 0.000 0.855 1020 V CB 1.671 33.380 31.823 -0.191 0.000 0.995 1020 V HN 0.963 nan 8.190 nan 0.000 0.424 1021 S N 4.736 120.097 115.700 -0.565 0.000 2.568 1021 S HA 0.908 5.378 4.470 0.000 0.000 0.302 1021 S C -1.136 172.973 174.600 -0.818 0.000 1.082 1021 S CA -0.508 57.387 58.200 -0.509 0.000 1.009 1021 S CB 1.714 64.812 63.200 -0.170 0.000 1.069 1021 S HN 0.333 nan 8.310 nan 0.000 0.500 1022 F N 0.259 120.127 119.950 -0.136 0.000 2.588 1022 F HA 0.560 5.087 4.527 0.000 0.000 0.314 1022 F C 0.131 175.802 175.800 -0.215 0.000 1.069 1022 F CA -0.847 57.008 58.000 -0.240 0.000 0.931 1022 F CB 1.843 40.608 39.000 -0.391 0.000 1.260 1022 F HN 0.750 nan 8.300 nan 0.000 0.465 1023 E N 3.033 123.169 120.200 -0.106 0.000 2.156 1023 E HA 0.529 4.879 4.350 0.000 0.000 0.279 1023 E C -1.668 174.640 176.600 -0.486 0.000 0.965 1023 E CA -0.502 55.790 56.400 -0.180 0.000 0.789 1023 E CB 1.046 30.682 29.700 -0.107 0.000 1.098 1023 E HN 0.648 nan 8.360 nan 0.000 0.397 1024 L N 5.039 126.065 121.223 -0.330 0.000 2.287 1024 L HA 0.341 4.681 4.340 0.000 0.000 0.287 1024 L C -0.516 176.220 176.870 -0.224 0.000 1.022 1024 L CA -0.977 53.634 54.840 -0.382 0.000 0.814 1024 L CB 0.644 42.673 42.059 -0.050 0.000 1.217 1024 L HN 0.622 nan 8.230 nan 0.000 0.420 1025 F N 2.156 122.114 119.950 0.013 0.000 2.662 1025 F HA 0.159 4.686 4.527 0.000 0.000 0.365 1025 F C 1.549 177.381 175.800 0.053 0.000 1.222 1025 F CA -0.481 57.532 58.000 0.021 0.000 1.315 1025 F CB -0.729 38.267 39.000 -0.006 0.000 1.711 1025 F HN 0.594 nan 8.300 nan 0.000 0.651 1026 A N 0.636 123.562 122.820 0.176 0.000 2.070 1026 A HA -0.193 4.127 4.320 0.000 0.000 0.220 1026 A C 2.140 179.789 177.584 0.107 0.000 1.159 1026 A CA 1.610 53.723 52.037 0.126 0.000 0.656 1026 A CB -0.475 18.579 19.000 0.091 0.000 0.800 1026 A HN 0.560 nan 8.150 nan 0.000 0.453 1027 D N -0.030 120.441 120.400 0.117 0.000 2.224 1027 D HA -0.126 4.514 4.640 0.000 0.000 0.205 1027 D C 1.542 177.881 176.300 0.064 0.000 0.965 1027 D CA 1.426 55.473 54.000 0.077 0.000 0.852 1027 D CB -0.232 40.609 40.800 0.068 0.000 0.947 1027 D HN 0.522 nan 8.370 nan 0.000 0.494 1028 K N 0.010 120.465 120.400 0.092 0.000 2.225 1028 K HA 0.145 4.465 4.320 0.000 0.000 0.204 1028 K C 0.591 177.237 176.600 0.076 0.000 1.047 1028 K CA 0.519 56.843 56.287 0.062 0.000 0.970 1028 K CB 0.953 33.476 32.500 0.039 0.000 0.939 1028 K HN 0.048 nan 8.250 nan 0.000 0.472 1029 V N 0.601 120.594 119.914 0.132 0.000 2.225 1029 V HA 0.256 4.376 4.120 0.000 0.000 0.264 1029 V C -2.569 173.594 176.094 0.114 0.000 1.067 1029 V CA -1.780 60.593 62.300 0.121 0.000 0.903 1029 V CB 0.729 32.656 31.823 0.173 0.000 1.136 1029 V HN -0.054 nan 8.190 nan 0.000 0.456 1030 P HA -0.116 nan 4.420 nan 0.000 0.213 1030 P C 1.727 179.044 177.300 0.027 0.000 1.170 1030 P CA 1.427 64.556 63.100 0.048 0.000 0.893 1030 P CB 0.342 32.055 31.700 0.023 0.000 0.784 1031 K N -0.900 119.486 120.400 -0.022 0.000 2.057 1031 K HA -0.108 4.212 4.320 0.000 0.000 0.207 1031 K C 1.825 178.373 176.600 -0.086 0.000 1.049 1031 K CA 1.857 58.080 56.287 -0.107 0.000 0.931 1031 K CB -0.536 31.791 32.500 -0.288 0.000 0.714 1031 K HN 0.054 nan 8.250 nan 0.000 0.440 1032 T N 0.499 115.064 114.554 0.019 0.000 2.812 1032 T HA -0.053 4.297 4.350 0.000 0.000 0.264 1032 T C 1.845 176.509 174.700 -0.061 0.000 1.042 1032 T CA 1.162 63.297 62.100 0.059 0.000 1.140 1032 T CB -0.196 68.705 68.868 0.054 0.000 0.870 1032 T HN 0.374 nan 8.240 nan 0.000 0.445 1033 A N 2.336 125.201 122.820 0.075 0.000 1.855 1033 A HA -0.135 4.185 4.320 0.000 0.000 0.215 1033 A C 2.227 179.904 177.584 0.155 0.000 1.191 1033 A CA 1.775 53.923 52.037 0.186 0.000 0.613 1033 A CB -0.668 18.439 19.000 0.178 0.000 0.829 1033 A HN 0.736 nan 8.150 nan 0.000 0.442 1034 E N -0.062 120.192 120.200 0.091 0.000 2.265 1034 E HA -0.245 4.105 4.350 0.000 0.000 0.196 1034 E C 1.616 178.231 176.600 0.024 0.000 0.996 1034 E CA 1.423 57.858 56.400 0.059 0.000 0.832 1034 E CB -0.415 29.311 29.700 0.044 0.000 0.756 1034 E HN 0.603 nan 8.360 nan 0.000 0.491 1035 N N 0.372 119.091 118.700 0.033 0.000 2.109 1035 N HA -0.177 4.563 4.740 0.000 0.000 0.188 1035 N C 1.488 177.031 175.510 0.056 0.000 1.034 1035 N CA 1.204 54.239 53.050 -0.025 0.000 0.846 1035 N CB -0.411 38.094 38.487 0.031 0.000 1.010 1035 N HN 0.252 nan 8.380 nan 0.000 0.425 1036 F N 1.539 121.500 119.950 0.018 0.000 2.134 1036 F HA 0.007 4.534 4.527 0.000 0.000 0.299 1036 F C 2.564 178.444 175.800 0.133 0.000 1.097 1036 F CA 1.267 59.367 58.000 0.166 0.000 1.264 1036 F CB -0.293 38.853 39.000 0.244 0.000 1.001 1036 F HN 0.018 nan 8.300 nan 0.000 0.479 1037 R N 0.345 120.964 120.500 0.197 0.000 2.080 1037 R HA -0.181 4.159 4.340 0.000 0.000 0.236 1037 R C 2.279 178.537 176.300 -0.070 0.000 1.137 1037 R CA 1.536 57.682 56.100 0.077 0.000 0.943 1037 R CB -0.751 29.604 30.300 0.092 0.000 0.846 1037 R HN 0.353 nan 8.270 nan 0.000 0.431 1038 A N 0.521 123.275 122.820 -0.110 0.000 2.067 1038 A HA -0.045 4.275 4.320 0.000 0.000 0.219 1038 A C 2.062 179.454 177.584 -0.320 0.000 1.158 1038 A CA 0.902 52.820 52.037 -0.198 0.000 0.661 1038 A CB -0.190 18.687 19.000 -0.205 0.000 0.801 1038 A HN 0.348 nan 8.150 nan 0.000 0.452 1039 L N -1.137 119.850 121.223 -0.393 0.000 2.375 1039 L HA 0.007 4.347 4.340 0.000 0.000 0.215 1039 L C 2.480 178.981 176.870 -0.615 0.000 1.108 1039 L CA 0.738 55.171 54.840 -0.677 0.000 0.830 1039 L CB -0.081 41.347 42.059 -1.052 0.000 0.959 1039 L HN 0.251 nan 8.230 nan 0.000 0.457 1040 S N -0.507 114.999 115.700 -0.323 0.000 2.387 1040 S HA -0.131 4.339 4.470 0.000 0.000 0.226 1040 S C 2.092 176.603 174.600 -0.148 0.000 1.026 1040 S CA 1.678 59.835 58.200 -0.070 0.000 0.972 1040 S CB -0.185 62.968 63.200 -0.077 0.000 0.814 1040 S HN 0.612 nan 8.310 nan 0.000 0.477 1041 T N -1.076 113.368 114.554 -0.184 0.000 2.735 1041 T HA 0.330 4.680 4.350 0.000 0.000 0.256 1041 T C 1.563 176.136 174.700 -0.210 0.000 1.042 1041 T CA 1.173 63.172 62.100 -0.168 0.000 1.147 1041 T CB -0.600 68.189 68.868 -0.131 0.000 0.865 1041 T HN 0.642 nan 8.240 nan 0.000 0.421 1042 G N 0.949 109.576 108.800 -0.289 0.000 2.157 1042 G HA2 -0.142 3.819 3.960 0.000 0.000 0.118 1042 G HA3 -0.142 3.819 3.960 0.000 0.000 0.118 1042 G C 0.213 174.891 174.900 -0.370 0.000 1.032 1042 G CA 0.138 45.020 45.100 -0.362 0.000 0.697 1042 G HN 0.520 nan 8.290 nan 0.000 0.495 1043 E N -0.432 119.566 120.200 -0.337 0.000 2.526 1043 E HA -0.023 4.327 4.350 0.000 0.000 0.205 1043 E C 1.607 177.988 176.600 -0.364 0.000 1.104 1043 E CA 0.852 57.079 56.400 -0.289 0.000 0.899 1043 E CB 0.006 29.569 29.700 -0.228 0.000 0.838 1043 E HN 0.485 nan 8.360 nan 0.000 0.564 1044 K N -2.170 117.888 120.400 -0.570 0.000 2.603 1044 K HA 0.149 4.469 4.320 0.000 0.000 0.202 1044 K C 0.534 176.688 176.600 -0.744 0.000 1.279 1044 K CA 0.419 56.292 56.287 -0.689 0.000 1.056 1044 K CB 1.744 33.693 32.500 -0.919 0.000 1.062 1044 K HN 0.117 nan 8.250 nan 0.000 0.606 1045 G N 0.731 109.178 108.800 -0.587 0.000 2.234 1045 G HA2 -0.341 3.620 3.960 0.000 0.000 0.235 1045 G HA3 -0.341 3.620 3.960 0.000 0.000 0.235 1045 G C 0.454 175.213 174.900 -0.235 0.000 0.997 1045 G CA 0.537 45.448 45.100 -0.314 0.000 0.623 1045 G HN 0.205 nan 8.290 nan 0.000 0.514 1046 F N -0.131 119.629 119.950 -0.316 0.000 2.393 1046 F HA 0.693 5.220 4.527 -0.000 0.000 0.205 1046 F C 1.764 177.120 175.800 -0.740 0.000 1.104 1046 F CA 0.095 57.791 58.000 -0.507 0.000 1.070 1046 F CB -1.073 37.581 39.000 -0.576 0.000 1.368 1046 F HN 1.423 nan 8.300 nan 0.000 0.607 1047 G N -0.413 107.776 108.800 -1.018 0.000 2.877 1047 G HA2 -0.275 3.685 3.960 0.000 0.000 0.279 1047 G HA3 -0.275 3.685 3.960 0.000 0.000 0.279 1047 G C -0.387 174.130 174.900 -0.637 0.000 1.431 1047 G CA 0.087 44.609 45.100 -0.963 0.000 0.883 1047 G HN 0.573 nan 8.290 nan 0.000 0.547 1048 Y N 0.491 120.644 120.300 -0.245 0.000 2.571 1048 Y HA 0.098 4.649 4.550 0.001 0.000 0.294 1048 Y C 2.094 177.894 175.900 -0.167 0.000 1.141 1048 Y CA 1.030 59.051 58.100 -0.132 0.000 1.308 1048 Y CB -0.183 38.151 38.460 -0.210 0.000 1.002 1048 Y HN 0.593 nan 8.280 nan 0.000 0.551 1049 K N 0.210 120.579 120.400 -0.051 0.000 2.412 1049 K HA 0.292 4.612 4.320 0.000 0.000 0.281 1049 K C 1.302 177.903 176.600 0.002 0.000 1.027 1049 K CA 0.990 57.248 56.287 -0.048 0.000 0.989 1049 K CB 0.034 32.488 32.500 -0.077 0.000 0.935 1049 K HN 0.418 nan 8.250 nan 0.000 0.475 1050 G N 2.218 111.028 108.800 0.018 0.000 2.320 1050 G HA2 -0.361 3.599 3.960 0.000 0.000 0.242 1050 G HA3 -0.361 3.599 3.960 0.000 0.000 0.242 1050 G C 0.156 175.110 174.900 0.090 0.000 1.033 1050 G CA 0.421 45.549 45.100 0.047 0.000 0.620 1050 G HN 0.921 nan 8.290 nan 0.000 0.517 1051 S N 0.361 116.144 115.700 0.138 0.000 2.580 1051 S HA 0.529 4.999 4.470 0.000 0.000 0.266 1051 S C 0.865 175.531 174.600 0.111 0.000 1.354 1051 S CA 0.488 58.818 58.200 0.215 0.000 1.008 1051 S CB 1.205 64.571 63.200 0.277 0.000 0.898 1051 S HN 1.962 nan 8.310 nan 0.000 0.555 1052 C N -0.233 119.148 119.300 0.134 0.000 3.028 1052 C HA 0.832 5.292 4.460 0.000 0.000 0.338 1052 C C -0.662 174.304 174.990 -0.040 0.000 1.366 1052 C CA -1.322 57.761 59.018 0.107 0.000 1.610 1052 C CB -0.227 27.609 27.740 0.160 0.000 2.063 1052 C HN 0.741 nan 8.230 nan 0.000 0.463 1053 F N 2.104 122.068 119.950 0.024 0.000 2.351 1053 F HA 0.321 4.849 4.527 0.000 0.000 0.362 1053 F C 2.081 177.818 175.800 -0.105 0.000 1.131 1053 F CA -0.282 57.657 58.000 -0.101 0.000 1.187 1053 F CB -0.080 38.897 39.000 -0.039 0.000 1.434 1053 F HN 0.736 nan 8.300 nan 0.000 0.553 1054 H N 1.240 120.358 119.070 0.079 0.000 2.457 1054 H HA 0.040 4.597 4.556 0.000 0.000 0.294 1054 H C 0.558 175.936 175.328 0.083 0.000 1.064 1054 H CA 0.524 56.617 56.048 0.074 0.000 1.330 1054 H CB 0.240 30.023 29.762 0.034 0.000 1.395 1054 H HN 0.379 nan 8.280 nan 0.000 0.541 1055 R N 0.742 121.087 120.500 -0.259 0.000 2.388 1055 R HA 0.539 4.879 4.340 0.000 0.000 0.314 1055 R C -1.417 174.873 176.300 -0.017 0.000 0.959 1055 R CA -0.399 55.667 56.100 -0.057 0.000 0.851 1055 R CB 1.026 31.305 30.300 -0.035 0.000 1.168 1055 R HN 0.108 nan 8.270 nan 0.000 0.472 1056 I N 6.336 126.939 120.570 0.056 0.000 2.468 1056 I HA 0.364 4.534 4.170 0.000 0.000 0.285 1056 I C -0.607 175.564 176.117 0.090 0.000 1.039 1056 I CA -0.605 60.737 61.300 0.069 0.000 1.074 1056 I CB 2.123 40.173 38.000 0.083 0.000 1.228 1056 I HN 0.505 nan 8.210 nan 0.000 0.436 1057 I N 7.877 128.513 120.570 0.111 0.000 2.437 1057 I HA 0.321 4.491 4.170 0.000 0.000 0.279 1057 I C -2.433 173.788 176.117 0.173 0.000 1.028 1057 I CA -1.982 59.422 61.300 0.173 0.000 1.142 1057 I CB 1.627 39.821 38.000 0.323 0.000 1.266 1057 I HN 0.161 nan 8.210 nan 0.000 0.461 1058 P HA 0.006 nan 4.420 nan 0.000 0.260 1058 P C 0.952 178.328 177.300 0.126 0.000 1.185 1058 P CA 1.024 64.178 63.100 0.089 0.000 0.763 1058 P CB 0.522 32.249 31.700 0.045 0.000 0.776 1059 G N 1.914 110.795 108.800 0.135 0.000 2.195 1059 G HA2 -0.329 3.631 3.960 0.000 0.000 0.246 1059 G HA3 -0.329 3.631 3.960 0.000 0.000 0.246 1059 G C 0.298 175.370 174.900 0.287 0.000 0.984 1059 G CA 0.141 45.339 45.100 0.164 0.000 0.633 1059 G HN 0.502 nan 8.290 nan 0.000 0.525 1060 F N 0.746 120.755 119.950 0.097 0.000 2.373 1060 F HA 0.762 5.290 4.527 0.000 0.000 0.253 1060 F C 0.610 176.474 175.800 0.106 0.000 0.954 1060 F CA 1.569 59.642 58.000 0.122 0.000 1.136 1060 F CB 0.192 39.260 39.000 0.114 0.000 1.342 1060 F HN 0.497 nan 8.300 nan 0.000 0.701 1061 M N -0.517 118.956 119.600 -0.211 0.000 3.012 1061 M HA 0.499 4.979 4.480 0.000 0.000 0.272 1061 M C -1.987 174.261 176.300 -0.087 0.000 1.187 1061 M CA -1.162 53.993 55.300 -0.242 0.000 0.813 1061 M CB 1.825 34.117 32.600 -0.514 0.000 1.626 1061 M HN -0.046 nan 8.290 nan 0.000 0.507 1062 C N 1.364 120.689 119.300 0.042 0.000 2.346 1062 C HA 0.759 5.219 4.460 0.000 0.000 0.326 1062 C C -0.816 174.325 174.990 0.252 0.000 1.224 1062 C CA -0.380 58.722 59.018 0.140 0.000 1.408 1062 C CB 1.089 28.881 27.740 0.087 0.000 2.089 1062 C HN 0.834 nan 8.230 nan 0.000 0.456 1063 Q N 2.018 121.864 119.800 0.076 0.000 2.293 1063 Q HA 0.677 5.017 4.340 0.000 0.000 0.261 1063 Q C -0.046 175.584 176.000 -0.617 0.000 0.960 1063 Q CA -0.023 55.661 55.803 -0.199 0.000 0.882 1063 Q CB 1.740 30.345 28.738 -0.221 0.000 1.275 1063 Q HN 0.977 nan 8.270 nan 0.000 0.445 1064 G N 0.295 108.443 108.800 -1.087 0.000 3.021 1064 G HA2 0.622 4.582 3.960 0.000 0.000 0.290 1064 G HA3 0.622 4.582 3.960 0.000 0.000 0.290 1064 G C 0.183 174.494 174.900 -0.982 0.000 1.291 1064 G CA -0.132 44.236 45.100 -1.219 0.000 0.834 1064 G HN 1.010 nan 8.290 nan 0.000 0.564 1065 G N -0.740 107.801 108.800 -0.432 0.000 2.232 1065 G HA2 -0.212 3.748 3.960 0.000 0.000 0.226 1065 G HA3 -0.212 3.748 3.960 0.000 0.000 0.226 1065 G C 0.188 175.195 174.900 0.179 0.000 0.996 1065 G CA 0.669 45.884 45.100 0.191 0.000 0.626 1065 G HN 0.937 nan 8.290 nan 0.000 0.509 1066 D N 1.196 121.593 120.400 -0.005 0.000 2.517 1066 D HA 0.483 5.123 4.640 0.000 0.000 0.220 1066 D C 1.601 177.719 176.300 -0.304 0.000 1.158 1066 D CA -0.629 53.215 54.000 -0.260 0.000 0.992 1066 D CB -0.699 39.889 40.800 -0.354 0.000 1.058 1066 D HN 0.335 nan 8.370 nan 0.000 0.516 1067 F N 0.449 120.325 119.950 -0.124 0.000 2.456 1067 F HA 0.046 4.573 4.527 -0.000 0.000 0.298 1067 F C 2.119 177.642 175.800 -0.462 0.000 1.104 1067 F CA 0.731 58.621 58.000 -0.184 0.000 1.435 1067 F CB -1.149 37.864 39.000 0.022 0.000 1.078 1067 F HN 0.193 nan 8.300 nan 0.000 0.546 1068 T N -1.425 112.840 114.554 -0.482 0.000 2.852 1068 T HA 0.058 4.409 4.350 0.000 0.000 0.256 1068 T C 1.896 176.365 174.700 -0.386 0.000 1.038 1068 T CA 0.949 62.861 62.100 -0.313 0.000 1.141 1068 T CB -0.219 68.472 68.868 -0.296 0.000 0.869 1068 T HN 0.205 nan 8.240 nan 0.000 0.439 1069 R N -0.332 119.893 120.500 -0.460 0.000 2.195 1069 R HA 0.329 4.669 4.340 0.000 0.000 0.197 1069 R C 0.297 176.486 176.300 -0.185 0.000 0.990 1069 R CA 0.573 56.517 56.100 -0.260 0.000 1.048 1069 R CB -0.317 29.860 30.300 -0.206 0.000 0.997 1069 R HN 0.681 nan 8.270 nan 0.000 0.502 1070 H N -1.247 117.739 119.070 -0.139 0.000 2.992 1070 H HA -0.156 4.401 4.556 0.000 0.000 0.266 1070 H C 0.163 175.368 175.328 -0.206 0.000 1.200 1070 H CA 0.978 56.961 56.048 -0.110 0.000 1.135 1070 H CB -1.773 27.981 29.762 -0.013 0.000 1.282 1070 H HN 0.465 nan 8.280 nan 0.000 0.351 1071 N N -2.149 116.355 118.700 -0.326 0.000 2.324 1071 N HA 0.264 5.004 4.740 0.000 0.000 0.235 1071 N C 1.544 176.719 175.510 -0.558 0.000 1.162 1071 N CA 0.777 53.633 53.050 -0.324 0.000 0.834 1071 N CB 0.813 39.226 38.487 -0.122 0.000 1.354 1071 N HN 0.431 nan 8.380 nan 0.000 0.471 1072 G N -1.148 107.305 108.800 -0.578 0.000 2.273 1072 G HA2 -0.207 3.753 3.960 0.000 0.000 0.162 1072 G HA3 -0.207 3.753 3.960 0.000 0.000 0.162 1072 G C 0.838 175.627 174.900 -0.184 0.000 1.006 1072 G CA 0.392 45.271 45.100 -0.368 0.000 0.704 1072 G HN 0.273 nan 8.290 nan 0.000 0.487 1073 T N 0.195 114.638 114.554 -0.185 0.000 2.698 1073 T HA 0.284 4.634 4.350 0.000 0.000 0.260 1073 T C 2.064 176.685 174.700 -0.132 0.000 1.044 1073 T CA 2.471 64.496 62.100 -0.126 0.000 1.149 1073 T CB -0.183 68.619 68.868 -0.110 0.000 0.864 1073 T HN 0.809 nan 8.240 nan 0.000 0.419 1074 G N -0.351 108.340 108.800 -0.183 0.000 2.560 1074 G HA2 0.518 4.478 3.960 0.000 0.000 0.212 1074 G HA3 0.518 4.478 3.960 0.000 0.000 0.212 1074 G C 0.516 175.257 174.900 -0.264 0.000 2.038 1074 G CA 0.373 45.357 45.100 -0.193 0.000 0.728 1074 G HN 0.854 nan 8.290 nan 0.000 0.784 1075 G N -0.560 107.993 108.800 -0.410 0.000 2.829 1075 G HA2 0.306 4.266 3.960 0.000 0.000 0.628 1075 G HA3 0.306 4.266 3.960 0.000 0.000 0.628 1075 G C -0.375 174.222 174.900 -0.505 0.000 1.412 1075 G CA 0.427 45.111 45.100 -0.693 0.000 0.864 1075 G HN 1.501 nan 8.290 nan 0.000 0.544 1076 K N -1.655 118.421 120.400 -0.539 0.000 2.578 1076 K HA 0.738 5.058 4.320 0.000 0.000 0.269 1076 K C 0.392 177.059 176.600 0.112 0.000 0.941 1076 K CA -0.123 56.078 56.287 -0.144 0.000 0.847 1076 K CB 1.186 33.583 32.500 -0.172 0.000 1.397 1076 K HN 1.513 nan 8.250 nan 0.000 0.422 1077 S N 1.783 117.583 115.700 0.166 0.000 2.484 1077 S HA 0.214 4.684 4.470 0.000 0.000 0.256 1077 S C 1.405 176.048 174.600 0.072 0.000 1.223 1077 S CA -0.192 58.132 58.200 0.207 0.000 1.002 1077 S CB -0.308 63.136 63.200 0.407 0.000 1.043 1077 S HN 0.833 nan 8.310 nan 0.000 0.517 1078 I N -2.709 117.683 120.570 -0.296 0.000 3.860 1078 I HA 0.316 4.487 4.170 0.000 0.000 0.319 1078 I C -0.372 175.495 176.117 -0.416 0.000 1.279 1078 I CA -0.322 60.772 61.300 -0.343 0.000 1.220 1078 I CB -0.360 37.317 38.000 -0.538 0.000 1.027 1078 I HN 0.429 nan 8.210 nan 0.000 0.428 1079 Y N 2.620 122.949 120.300 0.048 0.000 2.793 1079 Y HA 0.700 5.250 4.550 -0.000 0.000 0.374 1079 Y C 1.432 177.361 175.900 0.049 0.000 1.135 1079 Y CA -0.333 57.781 58.100 0.022 0.000 1.451 1079 Y CB -0.027 38.415 38.460 -0.030 0.000 1.541 1079 Y HN 0.298 nan 8.280 nan 0.000 0.546 1080 G N 0.259 109.122 108.800 0.105 0.000 5.356 1080 G HA2 -0.334 3.626 3.960 0.000 0.000 0.309 1080 G HA3 -0.334 3.626 3.960 0.000 0.000 0.309 1080 G C 1.106 176.023 174.900 0.027 0.000 1.451 1080 G CA 0.997 46.131 45.100 0.057 0.000 0.978 1080 G HN 0.370 nan 8.290 nan 0.000 0.771 1081 E N -0.170 120.076 120.200 0.077 0.000 3.275 1081 E HA 0.314 4.664 4.350 0.000 0.000 0.182 1081 E C 0.704 177.376 176.600 0.121 0.000 1.217 1081 E CA 0.487 56.917 56.400 0.050 0.000 1.276 1081 E CB 0.207 29.919 29.700 0.019 0.000 1.980 1081 E HN 0.452 nan 8.360 nan 0.000 0.516 1082 K N 0.394 120.883 120.400 0.148 0.000 2.378 1082 K HA 0.579 4.899 4.320 0.000 0.000 0.244 1082 K C -0.327 176.455 176.600 0.302 0.000 1.039 1082 K CA -0.780 55.611 56.287 0.172 0.000 0.863 1082 K CB 1.668 34.188 32.500 0.034 0.000 1.326 1082 K HN 0.095 nan 8.250 nan 0.000 0.460 1083 F N -1.455 118.538 119.950 0.071 0.000 2.662 1083 F HA 0.428 4.956 4.527 0.000 0.000 0.312 1083 F C 0.103 175.902 175.800 -0.000 0.000 1.113 1083 F CA -1.239 56.772 58.000 0.019 0.000 0.951 1083 F CB 0.704 39.694 39.000 -0.017 0.000 1.344 1083 F HN 0.393 nan 8.300 nan 0.000 0.462 1084 E N 0.491 120.746 120.200 0.092 0.000 2.416 1084 E HA 0.098 4.448 4.350 0.000 0.000 0.254 1084 E C -1.100 175.461 176.600 -0.064 0.000 1.241 1084 E CA -0.198 56.195 56.400 -0.011 0.000 0.969 1084 E CB 0.161 29.878 29.700 0.028 0.000 0.999 1084 E HN 0.606 nan 8.360 nan 0.000 0.481 1085 D N 0.931 121.283 120.400 -0.080 0.000 2.348 1085 D HA 0.030 4.670 4.640 0.000 0.000 0.253 1085 D C 0.744 176.951 176.300 -0.156 0.000 1.161 1085 D CA -0.012 53.894 54.000 -0.158 0.000 0.876 1085 D CB 1.205 41.894 40.800 -0.186 0.000 1.160 1085 D HN 0.596 nan 8.370 nan 0.000 0.459 1086 E N 2.453 122.578 120.200 -0.125 0.000 2.047 1086 E HA -0.180 4.170 4.350 0.000 0.000 0.191 1086 E C 0.032 176.519 176.600 -0.188 0.000 0.987 1086 E CA 1.179 57.529 56.400 -0.082 0.000 0.799 1086 E CB 0.298 29.997 29.700 -0.002 0.000 0.752 1086 E HN 0.729 nan 8.360 nan 0.000 0.449 1087 N N -4.036 114.432 118.700 -0.386 0.000 3.514 1087 N HA 0.070 4.810 4.740 0.000 0.000 0.268 1087 N C -1.128 173.942 175.510 -0.733 0.000 1.391 1087 N CA -0.601 52.183 53.050 -0.443 0.000 0.821 1087 N CB -0.183 38.216 38.487 -0.146 0.000 1.563 1087 N HN -0.071 nan 8.380 nan 0.000 0.426 1088 F N -0.438 119.548 119.950 0.061 0.000 2.815 1088 F HA 0.541 5.068 4.527 0.000 0.000 0.323 1088 F C 1.171 176.999 175.800 0.046 0.000 1.151 1088 F CA -0.729 57.312 58.000 0.068 0.000 1.191 1088 F CB -0.149 38.896 39.000 0.075 0.000 1.069 1088 F HN 0.429 nan 8.300 nan 0.000 0.514 1089 I N -0.002 120.635 120.570 0.113 0.000 2.113 1089 I HA -0.262 3.908 4.170 0.000 0.000 0.242 1089 I C 0.902 177.045 176.117 0.042 0.000 1.064 1089 I CA 1.135 62.473 61.300 0.062 0.000 1.320 1089 I CB -0.246 37.762 38.000 0.013 0.000 1.028 1089 I HN -0.095 nan 8.210 nan 0.000 0.406 1090 L N 1.743 122.980 121.223 0.024 0.000 2.397 1090 L HA 0.242 4.582 4.340 0.000 0.000 0.271 1090 L C 0.087 176.955 176.870 -0.003 0.000 1.148 1090 L CA 0.534 55.357 54.840 -0.028 0.000 0.825 1090 L CB 0.409 42.433 42.059 -0.059 0.000 1.117 1090 L HN 0.201 nan 8.230 nan 0.000 0.456 1091 K N 1.486 121.862 120.400 -0.040 0.000 2.281 1091 K HA 0.375 4.695 4.320 0.000 0.000 0.242 1091 K C -0.670 175.865 176.600 -0.108 0.000 0.971 1091 K CA -0.926 55.352 56.287 -0.015 0.000 0.834 1091 K CB 1.248 33.777 32.500 0.048 0.000 1.181 1091 K HN 0.396 nan 8.250 nan 0.000 0.435 1092 H N 1.245 120.321 119.070 0.011 0.000 3.198 1092 H HA -0.018 4.538 4.556 0.000 0.000 0.255 1092 H C 0.989 176.296 175.328 -0.035 0.000 1.729 1092 H CA 0.116 56.150 56.048 -0.025 0.000 1.495 1092 H CB -0.498 29.225 29.762 -0.065 0.000 1.807 1092 H HN 0.662 nan 8.280 nan 0.000 0.554 1093 T N -1.498 113.072 114.554 0.026 0.000 2.951 1093 T HA 0.176 4.526 4.350 0.000 0.000 0.268 1093 T C 1.215 175.934 174.700 0.030 0.000 1.073 1093 T CA 0.539 62.653 62.100 0.023 0.000 1.134 1093 T CB 0.362 69.230 68.868 0.001 0.000 0.884 1093 T HN 0.593 nan 8.240 nan 0.000 0.479 1094 G N 1.195 110.014 108.800 0.031 0.000 2.341 1094 G HA2 0.479 4.439 3.960 0.000 0.000 0.299 1094 G HA3 0.479 4.439 3.960 0.000 0.000 0.299 1094 G C -3.308 171.615 174.900 0.039 0.000 1.274 1094 G CA -0.950 44.172 45.100 0.038 0.000 0.853 1094 G HN 0.073 nan 8.290 nan 0.000 0.493 1095 P HA 0.349 nan 4.420 nan 0.000 0.269 1095 P C 0.972 178.286 177.300 0.023 0.000 1.209 1095 P CA 1.745 64.868 63.100 0.040 0.000 0.776 1095 P CB 1.205 32.928 31.700 0.039 0.000 0.876 1096 G N 1.899 110.714 108.800 0.025 0.000 2.258 1096 G HA2 -0.208 3.753 3.960 0.000 0.000 0.233 1096 G HA3 -0.208 3.753 3.960 0.000 0.000 0.233 1096 G C 0.306 175.196 174.900 -0.017 0.000 1.006 1096 G CA -0.394 44.716 45.100 0.016 0.000 0.620 1096 G HN 0.491 nan 8.290 nan 0.000 0.511 1097 I N 1.525 122.069 120.570 -0.043 0.000 2.752 1097 I HA 0.200 4.370 4.170 0.000 0.000 0.289 1097 I C 0.531 176.488 176.117 -0.267 0.000 1.197 1097 I CA -0.015 61.206 61.300 -0.132 0.000 1.432 1097 I CB 0.861 38.797 38.000 -0.106 0.000 1.359 1097 I HN 0.268 nan 8.210 nan 0.000 0.571 1098 L N 7.543 128.478 121.223 -0.480 0.000 2.280 1098 L HA 0.407 4.747 4.340 0.000 0.000 0.287 1098 L C -0.108 176.223 176.870 -0.897 0.000 1.023 1098 L CA 0.494 54.864 54.840 -0.783 0.000 0.819 1098 L CB 1.360 42.691 42.059 -1.214 0.000 1.212 1098 L HN 0.592 nan 8.230 nan 0.000 0.420 1099 S N 4.696 119.912 115.700 -0.807 0.000 2.599 1099 S HA 0.696 5.166 4.470 0.000 0.000 0.294 1099 S C -0.559 173.976 174.600 -0.108 0.000 1.094 1099 S CA -0.840 57.050 58.200 -0.516 0.000 0.931 1099 S CB 1.146 63.952 63.200 -0.657 0.000 1.093 1099 S HN 0.574 nan 8.310 nan 0.000 0.488 1100 M N 2.814 122.623 119.600 0.349 0.000 2.185 1100 M HA 0.348 4.828 4.480 0.000 0.000 0.357 1100 M C 0.131 176.802 176.300 0.618 0.000 1.260 1100 M CA -0.361 55.188 55.300 0.414 0.000 1.124 1100 M CB 0.412 33.149 32.600 0.230 0.000 1.600 1100 M HN 0.714 nan 8.290 nan 0.000 0.467 1101 A N 4.853 128.007 122.820 0.557 0.000 2.478 1101 A HA 0.456 4.776 4.320 0.000 0.000 0.327 1101 A C 0.178 177.977 177.584 0.359 0.000 1.431 1101 A CA -0.747 51.608 52.037 0.531 0.000 1.014 1101 A CB -0.648 18.568 19.000 0.361 0.000 1.143 1101 A HN 0.897 nan 8.150 nan 0.000 0.532 1102 N N 1.013 119.950 118.700 0.395 0.000 2.538 1102 N HA 0.687 5.427 4.740 0.000 0.000 0.292 1102 N C -0.284 175.301 175.510 0.125 0.000 1.262 1102 N CA -0.150 52.998 53.050 0.163 0.000 0.976 1102 N CB 1.177 39.695 38.487 0.052 0.000 1.161 1102 N HN 0.391 nan 8.380 nan 0.000 0.598 1103 A N -0.858 121.990 122.820 0.048 0.000 3.317 1103 A HA 0.728 5.048 4.320 0.000 0.000 0.307 1103 A C 0.286 177.874 177.584 0.008 0.000 1.003 1103 A CA -0.137 51.921 52.037 0.034 0.000 0.882 1103 A CB -1.003 18.009 19.000 0.020 0.000 1.136 1103 A HN 1.416 nan 8.150 nan 0.000 0.488 1104 G N 1.068 109.865 108.800 -0.005 0.000 2.712 1104 G HA2 0.056 4.016 3.960 0.000 0.000 0.686 1104 G HA3 0.056 4.016 3.960 0.000 0.000 0.686 1104 G C -3.056 171.832 174.900 -0.020 0.000 1.181 1104 G CA -0.889 44.202 45.100 -0.015 0.000 0.762 1104 G HN 0.353 nan 8.290 nan 0.000 0.641 1105 P HA 0.104 nan 4.420 nan 0.000 0.261 1105 P C 0.671 177.979 177.300 0.012 0.000 1.165 1105 P CA 1.267 64.380 63.100 0.022 0.000 0.759 1105 P CB -0.077 31.644 31.700 0.035 0.000 0.772 1106 N N -0.144 118.562 118.700 0.010 0.000 2.758 1106 N HA -0.155 4.585 4.740 0.000 0.000 0.248 1106 N C -0.359 175.110 175.510 -0.069 0.000 1.076 1106 N CA 0.759 53.790 53.050 -0.032 0.000 0.696 1106 N CB -1.830 36.657 38.487 -0.000 0.000 0.979 1106 N HN 0.574 nan 8.380 nan 0.000 0.550 1107 T N -3.874 110.622 114.554 -0.096 0.000 3.487 1107 T HA 0.143 4.493 4.350 0.000 0.000 0.287 1107 T C -0.265 174.341 174.700 -0.158 0.000 1.004 1107 T CA -0.670 61.372 62.100 -0.096 0.000 0.977 1107 T CB 0.100 68.943 68.868 -0.042 0.000 1.180 1107 T HN 0.094 nan 8.240 nan 0.000 0.490 1108 N N 1.653 120.139 118.700 -0.357 0.000 2.431 1108 N HA 0.310 5.050 4.740 0.000 0.000 0.265 1108 N C 0.852 176.109 175.510 -0.421 0.000 1.184 1108 N CA 0.336 53.085 53.050 -0.501 0.000 0.943 1108 N CB 1.669 39.532 38.487 -1.040 0.000 1.080 1108 N HN 0.626 nan 8.380 nan 0.000 0.477 1109 G N 1.057 109.813 108.800 -0.073 0.000 2.930 1109 G HA2 0.013 3.973 3.960 0.000 0.000 0.209 1109 G HA3 0.013 3.973 3.960 0.000 0.000 0.209 1109 G C 0.911 175.958 174.900 0.245 0.000 2.018 1109 G CA 0.153 45.312 45.100 0.100 0.000 0.751 1109 G HN 0.525 nan 8.290 nan 0.000 0.770 1110 S N -0.945 114.877 115.700 0.204 0.000 2.539 1110 S HA 0.231 4.702 4.470 0.000 0.000 0.226 1110 S C 0.875 175.798 174.600 0.539 0.000 1.054 1110 S CA -0.114 58.317 58.200 0.384 0.000 0.910 1110 S CB -0.050 63.317 63.200 0.279 0.000 0.818 1110 S HN 0.422 nan 8.310 nan 0.000 0.490 1111 Q N 1.279 121.255 119.800 0.293 0.000 2.395 1111 Q HA 0.453 4.793 4.340 0.000 0.000 0.271 1111 Q C -0.698 175.518 176.000 0.360 0.000 1.026 1111 Q CA 0.204 56.144 55.803 0.228 0.000 0.900 1111 Q CB 0.341 29.144 28.738 0.107 0.000 1.266 1111 Q HN 0.671 nan 8.270 nan 0.000 0.430 1112 F N -0.465 119.637 119.950 0.254 0.000 2.711 1112 F HA 0.743 5.270 4.527 0.000 0.000 0.313 1112 F C -1.604 174.350 175.800 0.257 0.000 1.141 1112 F CA -1.754 56.401 58.000 0.259 0.000 0.941 1112 F CB 1.065 40.227 39.000 0.271 0.000 1.349 1112 F HN 0.411 nan 8.300 nan 0.000 0.464 1113 F N 0.044 120.138 119.950 0.239 0.000 2.601 1113 F HA 0.840 5.367 4.527 0.000 0.000 0.309 1113 F C -1.824 174.087 175.800 0.184 0.000 1.089 1113 F CA -1.795 56.260 58.000 0.092 0.000 0.940 1113 F CB 1.450 40.377 39.000 -0.122 0.000 1.273 1113 F HN 0.493 nan 8.300 nan 0.000 0.450 1114 I N 2.951 123.705 120.570 0.307 0.000 2.339 1114 I HA 0.340 4.510 4.170 0.000 0.000 0.290 1114 I C -0.431 175.778 176.117 0.154 0.000 0.994 1114 I CA -0.664 60.737 61.300 0.168 0.000 1.191 1114 I CB 1.218 39.391 38.000 0.288 0.000 1.343 1114 I HN 0.697 nan 8.210 nan 0.000 0.458 1115 C N 3.698 123.055 119.300 0.096 0.000 2.605 1115 C HA 0.280 4.740 4.460 0.000 0.000 0.404 1115 C C 1.560 176.597 174.990 0.079 0.000 1.284 1115 C CA -0.184 58.900 59.018 0.111 0.000 2.199 1115 C CB 0.333 28.148 27.740 0.124 0.000 2.647 1115 C HN 0.878 nan 8.230 nan 0.000 0.604 1116 T N -1.427 113.176 114.554 0.082 0.000 3.288 1116 T HA 0.602 4.953 4.350 0.000 0.000 0.293 1116 T C -0.277 174.481 174.700 0.096 0.000 1.008 1116 T CA 0.335 62.480 62.100 0.077 0.000 0.929 1116 T CB -0.026 68.883 68.868 0.070 0.000 1.152 1116 T HN 1.309 nan 8.240 nan 0.000 0.517 1117 A N 0.782 123.666 122.820 0.107 0.000 2.522 1117 A HA 0.612 4.932 4.320 0.000 0.000 0.291 1117 A C -1.333 176.307 177.584 0.093 0.000 1.039 1117 A CA -1.169 50.939 52.037 0.118 0.000 0.643 1117 A CB 0.720 19.828 19.000 0.180 0.000 1.310 1117 A HN 0.301 nan 8.150 nan 0.000 0.436 1118 K N 0.865 121.315 120.400 0.084 0.000 2.379 1118 K HA 0.399 4.719 4.320 0.000 0.000 0.284 1118 K C 0.024 176.571 176.600 -0.087 0.000 1.044 1118 K CA 0.923 57.234 56.287 0.039 0.000 0.974 1118 K CB 0.237 32.778 32.500 0.068 0.000 0.962 1118 K HN 0.847 nan 8.250 nan 0.000 0.474 1119 T N 1.351 115.735 114.554 -0.284 0.000 3.630 1119 T HA 0.066 4.416 4.350 0.000 0.000 0.238 1119 T C 0.806 175.000 174.700 -0.843 0.000 1.195 1119 T CA -0.752 60.715 62.100 -1.054 0.000 1.433 1119 T CB 0.471 68.835 68.868 -0.841 0.000 0.940 1119 T HN 0.728 nan 8.240 nan 0.000 0.641 1120 E N 1.408 121.402 120.200 -0.342 0.000 2.267 1120 E HA -0.206 4.145 4.350 0.000 0.000 0.197 1120 E C 1.330 177.917 176.600 -0.022 0.000 0.998 1120 E CA 1.118 57.480 56.400 -0.063 0.000 0.830 1120 E CB -0.643 29.103 29.700 0.077 0.000 0.751 1120 E HN 0.952 nan 8.360 nan 0.000 0.491 1121 W N 1.150 122.471 121.300 0.035 0.000 2.611 1121 W HA 0.120 4.780 4.660 0.000 0.000 0.251 1121 W C 1.567 178.088 176.519 0.004 0.000 1.265 1121 W CA 0.217 57.567 57.345 0.008 0.000 1.295 1121 W CB -0.632 28.820 29.460 -0.014 0.000 1.129 1121 W HN -0.092 nan 8.180 nan 0.000 0.630 1122 L N 1.027 122.047 121.223 -0.337 0.000 2.567 1122 L HA 0.089 4.429 4.340 0.000 0.000 0.225 1122 L C 0.254 177.120 176.870 -0.008 0.000 1.119 1122 L CA 0.021 54.736 54.840 -0.208 0.000 0.871 1122 L CB -0.732 40.938 42.059 -0.648 0.000 1.036 1122 L HN -0.227 nan 8.230 nan 0.000 0.459 1123 D N 1.521 121.960 120.400 0.065 0.000 2.412 1123 D HA 0.252 4.893 4.640 0.000 0.000 0.257 1123 D C 1.233 177.522 176.300 -0.018 0.000 1.217 1123 D CA 1.270 55.379 54.000 0.181 0.000 0.897 1123 D CB 1.144 42.038 40.800 0.156 0.000 1.132 1123 D HN 0.305 nan 8.370 nan 0.000 0.493 1124 G N 2.703 111.379 108.800 -0.206 0.000 2.232 1124 G HA2 -0.321 3.639 3.960 0.000 0.000 0.226 1124 G HA3 -0.321 3.639 3.960 0.000 0.000 0.226 1124 G C 1.104 175.302 174.900 -1.170 0.000 0.996 1124 G CA 0.261 44.833 45.100 -0.879 0.000 0.626 1124 G HN 0.500 nan 8.290 nan 0.000 0.509 1125 K N -0.537 119.605 120.400 -0.431 0.000 2.306 1125 K HA 0.245 4.565 4.320 0.000 0.000 0.200 1125 K C 0.400 176.940 176.600 -0.099 0.000 1.083 1125 K CA 0.275 56.410 56.287 -0.254 0.000 0.959 1125 K CB 0.352 32.793 32.500 -0.098 0.000 0.994 1125 K HN 0.470 nan 8.250 nan 0.000 0.492 1126 H N 0.822 120.099 119.070 0.345 0.000 2.505 1126 H HA 0.228 4.784 4.556 0.000 0.000 0.338 1126 H C -0.805 174.902 175.328 0.631 0.000 1.057 1126 H CA -0.799 55.564 56.048 0.526 0.000 1.202 1126 H CB 1.979 32.094 29.762 0.588 0.000 1.466 1126 H HN -0.207 nan 8.280 nan 0.000 0.499 1127 V N 4.554 124.800 119.914 0.553 0.000 2.421 1127 V HA -0.032 4.088 4.120 0.000 0.000 0.271 1127 V C 0.670 176.952 176.094 0.314 0.000 1.031 1127 V CA -0.292 62.200 62.300 0.319 0.000 1.032 1127 V CB 0.326 32.210 31.823 0.103 0.000 1.009 1127 V HN 0.416 nan 8.190 nan 0.000 0.477 1128 V N 7.573 127.594 119.914 0.178 0.000 2.427 1128 V HA 0.195 4.315 4.120 0.000 0.000 0.268 1128 V C 0.572 176.764 176.094 0.164 0.000 1.046 1128 V CA 0.095 62.392 62.300 -0.005 0.000 0.970 1128 V CB 0.375 32.067 31.823 -0.217 0.000 1.001 1128 V HN 0.925 nan 8.190 nan 0.000 0.476 1129 F N 2.346 122.258 119.950 -0.064 0.000 2.798 1129 F HA 0.819 5.347 4.527 0.001 0.000 0.328 1129 F C 0.586 176.178 175.800 -0.346 0.000 1.098 1129 F CA -0.204 57.779 58.000 -0.028 0.000 1.172 1129 F CB 0.139 39.095 39.000 -0.074 0.000 1.072 1129 F HN 0.504 nan 8.300 nan 0.000 0.555 1130 G N 0.404 108.519 108.800 -1.141 0.000 2.548 1130 G HA2 0.543 4.503 3.960 0.000 0.000 0.301 1130 G HA3 0.543 4.503 3.960 0.000 0.000 0.301 1130 G C -2.187 172.188 174.900 -0.875 0.000 1.349 1130 G CA -1.016 43.200 45.100 -1.474 0.000 0.792 1130 G HN 0.253 nan 8.290 nan 0.000 0.481 1131 K N -0.506 119.526 120.400 -0.614 0.000 2.589 1131 K HA 0.475 4.795 4.320 0.000 0.000 0.265 1131 K C -0.922 175.650 176.600 -0.047 0.000 0.935 1131 K CA -0.698 55.468 56.287 -0.202 0.000 0.850 1131 K CB 2.417 34.920 32.500 0.005 0.000 1.372 1131 K HN 0.451 nan 8.250 nan 0.000 0.420 1132 V N 4.695 124.628 119.914 0.031 0.000 2.673 1132 V HA -0.006 4.114 4.120 0.000 0.000 0.303 1132 V C 0.976 176.999 176.094 -0.119 0.000 1.046 1132 V CA 0.633 62.870 62.300 -0.106 0.000 1.126 1132 V CB 1.092 32.849 31.823 -0.110 0.000 0.934 1132 V HN 0.812 nan 8.190 nan 0.000 0.487 1133 K N 2.507 122.802 120.400 -0.175 0.000 2.262 1133 K HA 0.264 4.584 4.320 0.000 0.000 0.200 1133 K C 0.499 177.032 176.600 -0.111 0.000 1.058 1133 K CA 0.363 56.585 56.287 -0.108 0.000 0.974 1133 K CB 0.612 33.054 32.500 -0.097 0.000 0.910 1133 K HN 0.734 nan 8.250 nan 0.000 0.484 1134 E N -1.316 118.788 120.200 -0.161 0.000 2.366 1134 E HA 0.337 4.687 4.350 0.000 0.000 0.278 1134 E C -0.971 175.532 176.600 -0.161 0.000 0.923 1134 E CA -0.174 56.148 56.400 -0.130 0.000 0.761 1134 E CB 2.047 31.683 29.700 -0.107 0.000 1.231 1134 E HN 0.254 nan 8.360 nan 0.000 0.443 1135 G N 2.799 111.533 108.800 -0.110 0.000 2.135 1135 G HA2 -0.235 3.725 3.960 0.000 0.000 0.183 1135 G HA3 -0.235 3.725 3.960 0.000 0.000 0.183 1135 G C 0.488 175.341 174.900 -0.079 0.000 1.004 1135 G CA 0.290 45.333 45.100 -0.095 0.000 0.677 1135 G HN 0.487 nan 8.290 nan 0.000 0.512 1136 M N 1.887 121.447 119.600 -0.067 0.000 2.549 1136 M HA 0.078 4.558 4.480 0.000 0.000 0.260 1136 M C 2.129 178.415 176.300 -0.023 0.000 1.076 1136 M CA 1.976 57.252 55.300 -0.040 0.000 1.090 1136 M CB -0.389 32.192 32.600 -0.031 0.000 1.418 1136 M HN 0.496 nan 8.290 nan 0.000 0.486 1137 N N -0.445 118.241 118.700 -0.024 0.000 2.424 1137 N HA -0.078 4.662 4.740 0.000 0.000 0.178 1137 N C 1.238 176.744 175.510 -0.006 0.000 1.060 1137 N CA 0.749 53.790 53.050 -0.014 0.000 0.901 1137 N CB -0.329 38.150 38.487 -0.013 0.000 0.979 1137 N HN 0.305 nan 8.380 nan 0.000 0.451 1138 I N 0.954 121.520 120.570 -0.006 0.000 2.339 1138 I HA -0.026 4.144 4.170 0.000 0.000 0.245 1138 I C 2.330 178.450 176.117 0.005 0.000 1.096 1138 I CA 0.330 61.637 61.300 0.012 0.000 1.408 1138 I CB -1.031 36.979 38.000 0.017 0.000 1.092 1138 I HN -0.103 nan 8.210 nan 0.000 0.423 1139 V N 0.940 120.849 119.914 -0.009 0.000 2.392 1139 V HA -0.283 3.837 4.120 0.000 0.000 0.249 1139 V C 2.503 178.584 176.094 -0.021 0.000 1.059 1139 V CA 1.959 64.247 62.300 -0.020 0.000 1.051 1139 V CB -0.676 31.155 31.823 0.013 0.000 0.658 1139 V HN 0.437 nan 8.190 nan 0.000 0.455 1140 E N -0.407 119.784 120.200 -0.014 0.000 2.208 1140 E HA -0.106 4.244 4.350 0.000 0.000 0.193 1140 E C 2.210 178.782 176.600 -0.046 0.000 0.988 1140 E CA 0.925 57.312 56.400 -0.023 0.000 0.828 1140 E CB -0.128 29.562 29.700 -0.017 0.000 0.763 1140 E HN 0.607 nan 8.360 nan 0.000 0.478 1141 A N 1.305 124.110 122.820 -0.026 0.000 1.897 1141 A HA -0.137 4.183 4.320 0.000 0.000 0.215 1141 A C 2.220 179.787 177.584 -0.029 0.000 1.181 1141 A CA 1.421 53.439 52.037 -0.032 0.000 0.620 1141 A CB -0.529 18.499 19.000 0.047 0.000 0.821 1141 A HN 0.447 nan 8.150 nan 0.000 0.443 1142 M N -1.201 118.450 119.600 0.086 0.000 2.492 1142 M HA 0.066 4.546 4.480 0.000 0.000 0.262 1142 M C 1.601 177.955 176.300 0.090 0.000 1.090 1142 M CA 1.977 57.414 55.300 0.229 0.000 1.110 1142 M CB -0.543 32.099 32.600 0.070 0.000 1.407 1142 M HN 0.491 nan 8.290 nan 0.000 0.470 1143 E N 1.823 122.006 120.200 -0.028 0.000 2.106 1143 E HA -0.153 4.197 4.350 0.000 0.000 0.192 1143 E C 1.975 178.529 176.600 -0.078 0.000 0.984 1143 E CA 1.041 57.421 56.400 -0.033 0.000 0.806 1143 E CB 0.048 29.731 29.700 -0.028 0.000 0.750 1143 E HN 0.607 nan 8.360 nan 0.000 0.458 1144 R N -0.572 119.789 120.500 -0.233 0.000 2.193 1144 R HA -0.101 4.239 4.340 0.000 0.000 0.229 1144 R C 0.895 176.984 176.300 -0.351 0.000 1.110 1144 R CA 0.759 56.654 56.100 -0.341 0.000 0.988 1144 R CB -0.120 29.872 30.300 -0.514 0.000 0.871 1144 R HN 0.179 nan 8.270 nan 0.000 0.458 1145 F N -0.063 119.894 119.950 0.011 0.000 2.701 1145 F HA 0.265 4.792 4.527 0.000 0.000 0.295 1145 F C 1.376 177.192 175.800 0.026 0.000 1.165 1145 F CA -0.408 57.603 58.000 0.017 0.000 1.399 1145 F CB 0.043 39.051 39.000 0.014 0.000 0.996 1145 F HN -0.048 nan 8.300 nan 0.000 0.513 1146 G N -0.565 108.309 108.800 0.123 0.000 3.008 1146 G HA2 0.683 4.643 3.960 0.000 0.000 0.181 1146 G HA3 0.683 4.643 3.960 0.000 0.000 0.181 1146 G C -0.488 174.462 174.900 0.082 0.000 1.309 1146 G CA 0.073 45.236 45.100 0.105 0.000 1.009 1146 G HN 0.244 nan 8.290 nan 0.000 0.584 1147 S N -2.533 113.212 115.700 0.075 0.000 2.714 1147 S HA 0.402 4.872 4.470 0.000 0.000 0.280 1147 S C 0.653 175.292 174.600 0.065 0.000 1.200 1147 S CA -0.450 57.787 58.200 0.063 0.000 0.900 1147 S CB 1.678 64.915 63.200 0.062 0.000 1.235 1147 S HN 0.460 nan 8.310 nan 0.000 0.512 1148 R N 1.446 121.977 120.500 0.051 0.000 2.075 1148 R HA 0.145 4.485 4.340 0.000 0.000 0.226 1148 R C 1.790 178.122 176.300 0.053 0.000 1.114 1148 R CA 2.140 58.266 56.100 0.044 0.000 0.972 1148 R CB -0.729 29.585 30.300 0.023 0.000 0.869 1148 R HN 0.851 nan 8.270 nan 0.000 0.437 1149 N N -1.698 117.034 118.700 0.052 0.000 2.398 1149 N HA 0.119 4.859 4.740 0.000 0.000 0.188 1149 N C 0.759 176.315 175.510 0.077 0.000 1.122 1149 N CA 0.674 53.757 53.050 0.056 0.000 0.866 1149 N CB 0.887 39.401 38.487 0.045 0.000 0.970 1149 N HN 0.257 nan 8.380 nan 0.000 0.462 1150 G N -0.119 108.734 108.800 0.087 0.000 2.175 1150 G HA2 -0.338 3.622 3.960 0.000 0.000 0.244 1150 G HA3 -0.338 3.622 3.960 0.000 0.000 0.244 1150 G C -0.098 174.858 174.900 0.093 0.000 0.982 1150 G CA 0.077 45.233 45.100 0.094 0.000 0.641 1150 G HN 0.568 nan 8.290 nan 0.000 0.527 1151 K N 1.847 122.298 120.400 0.085 0.000 2.401 1151 K HA 0.424 4.744 4.320 0.000 0.000 0.278 1151 K C 0.671 177.328 176.600 0.094 0.000 1.018 1151 K CA 0.578 56.917 56.287 0.086 0.000 0.981 1151 K CB 0.197 32.739 32.500 0.071 0.000 0.933 1151 K HN 0.332 nan 8.250 nan 0.000 0.477 1152 T N 0.657 115.273 114.554 0.103 0.000 2.744 1152 T HA 0.087 4.437 4.350 0.000 0.000 0.291 1152 T C 1.103 175.867 174.700 0.106 0.000 0.957 1152 T CA -0.557 61.614 62.100 0.118 0.000 1.002 1152 T CB 1.386 70.331 68.868 0.128 0.000 0.919 1152 T HN 0.558 nan 8.240 nan 0.000 0.468 1153 S N 2.279 118.058 115.700 0.132 0.000 2.547 1153 S HA 0.090 4.560 4.470 0.000 0.000 0.235 1153 S C 0.527 175.177 174.600 0.083 0.000 0.980 1153 S CA 0.139 58.410 58.200 0.119 0.000 0.941 1153 S CB -0.436 62.857 63.200 0.156 0.000 0.763 1153 S HN 0.785 nan 8.310 nan 0.000 0.532 1154 K N 0.169 120.599 120.400 0.051 0.000 2.536 1154 K HA 0.356 4.676 4.320 0.000 0.000 0.269 1154 K C -1.572 175.005 176.600 -0.040 0.000 0.965 1154 K CA -0.895 55.350 56.287 -0.071 0.000 0.860 1154 K CB 1.461 33.762 32.500 -0.331 0.000 1.423 1154 K HN -0.074 nan 8.250 nan 0.000 0.438 1155 K N 2.653 123.021 120.400 -0.052 0.000 2.171 1155 K HA 0.198 4.519 4.320 0.000 0.000 0.274 1155 K C -0.910 175.692 176.600 0.003 0.000 1.110 1155 K CA -0.102 56.183 56.287 -0.004 0.000 0.952 1155 K CB -0.582 31.914 32.500 -0.007 0.000 1.309 1155 K HN 0.348 nan 8.250 nan 0.000 0.414 1156 I N 3.720 124.325 120.570 0.060 0.000 2.396 1156 I HA 0.162 4.332 4.170 0.000 0.000 0.289 1156 I C 0.140 176.381 176.117 0.208 0.000 1.056 1156 I CA 0.470 61.832 61.300 0.103 0.000 1.365 1156 I CB 1.324 39.394 38.000 0.116 0.000 1.407 1156 I HN 0.554 nan 8.210 nan 0.000 0.509 1157 T N 6.157 120.813 114.554 0.170 0.000 2.930 1157 T HA 0.578 4.928 4.350 0.000 0.000 0.290 1157 T C 0.213 175.023 174.700 0.185 0.000 1.052 1157 T CA -0.541 61.662 62.100 0.172 0.000 1.017 1157 T CB 1.565 70.485 68.868 0.087 0.000 1.137 1157 T HN 0.211 nan 8.240 nan 0.000 0.511 1158 I N 2.439 123.078 120.570 0.116 0.000 2.243 1158 I HA 0.228 4.398 4.170 0.000 0.000 0.289 1158 I C 1.697 177.834 176.117 0.032 0.000 1.140 1158 I CA -0.504 60.815 61.300 0.032 0.000 1.289 1158 I CB 0.230 38.088 38.000 -0.237 0.000 1.498 1158 I HN 0.864 nan 8.210 nan 0.000 0.561 1159 A N 3.580 126.444 122.820 0.074 0.000 1.997 1159 A HA -0.209 4.111 4.320 0.000 0.000 0.221 1159 A C 0.786 178.405 177.584 0.058 0.000 1.172 1159 A CA 1.792 53.867 52.037 0.064 0.000 0.645 1159 A CB -0.228 18.817 19.000 0.076 0.000 0.813 1159 A HN 0.678 nan 8.150 nan 0.000 0.454 1160 D N -4.203 116.240 120.400 0.071 0.000 2.653 1160 D HA 0.497 5.137 4.640 0.000 0.000 0.258 1160 D C -1.236 175.062 176.300 -0.003 0.000 1.252 1160 D CA 0.328 54.362 54.000 0.057 0.000 0.777 1160 D CB 1.516 42.395 40.800 0.132 0.000 1.339 1160 D HN 0.672 nan 8.370 nan 0.000 0.422 1161 C N 0.249 119.453 119.300 -0.161 0.000 3.303 1161 C HA 1.092 5.553 4.460 0.000 0.000 0.340 1161 C C 0.004 174.637 174.990 -0.594 0.000 1.274 1161 C CA 0.039 58.778 59.018 -0.466 0.000 1.234 1161 C CB 1.063 28.749 27.740 -0.089 0.000 1.532 1161 C HN 0.976 nan 8.230 nan 0.000 0.483 1162 G N 0.321 108.584 108.800 -0.896 0.000 2.317 1162 G HA2 0.491 4.451 3.960 0.000 0.000 0.293 1162 G HA3 0.491 4.451 3.960 0.000 0.000 0.293 1162 G C -2.370 172.469 174.900 -0.102 0.000 1.287 1162 G CA -0.418 44.464 45.100 -0.363 0.000 0.850 1162 G HN 1.112 nan 8.290 nan 0.000 0.515 1163 Q N -0.297 119.569 119.800 0.110 0.000 2.307 1163 Q HA 0.603 4.943 4.340 0.000 0.000 0.262 1163 Q C 0.306 176.446 176.000 0.233 0.000 0.961 1163 Q CA -0.626 55.282 55.803 0.176 0.000 0.882 1163 Q CB 1.354 30.143 28.738 0.085 0.000 1.264 1163 Q HN 0.428 nan 8.270 nan 0.000 0.446 1164 L N 3.102 124.465 121.223 0.233 0.000 2.529 1164 L HA 0.224 4.564 4.340 0.000 0.000 0.223 1164 L C 0.291 177.202 176.870 0.068 0.000 1.113 1164 L CA 0.370 55.285 54.840 0.124 0.000 0.861 1164 L CB 0.068 42.160 42.059 0.055 0.000 1.012 1164 L HN 0.755 nan 8.230 nan 0.000 0.461 1165 E N 0.000 120.244 120.200 0.074 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 0.049 0.000 0.976 1165 E CB 0.000 29.719 29.700 0.032 0.000 0.812 1165 E HN 0.000 nan 8.360 nan 0.000 0.440