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_F 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 0.000 176.122 176.094 0.047 0.000 1.182 1002 V CA 0.000 62.321 62.300 0.035 0.000 1.235 1002 V CB 0.000 31.845 31.823 0.037 0.000 1.184 1003 N N 0.381 119.109 118.700 0.048 0.000 2.321 1003 N HA 0.644 5.384 4.740 -0.000 0.000 0.290 1003 N C -3.058 172.463 175.510 0.019 0.000 1.212 1003 N CA -1.145 51.933 53.050 0.046 0.000 0.767 1003 N CB 2.350 40.886 38.487 0.083 0.000 1.494 1003 N HN 0.054 nan 8.380 nan 0.000 0.479 1004 P HA 0.321 nan 4.420 nan 0.000 0.279 1004 P C -0.859 176.429 177.300 -0.021 0.000 1.239 1004 P CA 0.068 63.167 63.100 -0.001 0.000 0.789 1004 P CB 0.642 32.344 31.700 0.004 0.000 0.933 1005 T N 1.958 116.518 114.554 0.010 0.000 2.809 1005 T HA 0.496 4.846 4.350 -0.000 0.000 0.284 1005 T C -0.082 174.668 174.700 0.084 0.000 0.992 1005 T CA -0.466 61.647 62.100 0.023 0.000 0.957 1005 T CB 0.717 69.599 68.868 0.025 0.000 0.942 1005 T HN 0.233 nan 8.240 nan 0.000 0.439 1006 V N 1.142 121.122 119.914 0.111 0.000 3.158 1006 V HA 1.041 5.161 4.120 -0.000 0.000 0.315 1006 V C -0.966 175.285 176.094 0.261 0.000 1.148 1006 V CA -1.333 61.056 62.300 0.148 0.000 1.042 1006 V CB 1.717 33.590 31.823 0.083 0.000 1.101 1006 V HN 0.841 nan 8.190 nan 0.000 0.448 1007 F N -1.592 118.421 119.950 0.106 0.000 2.745 1007 F HA 0.919 5.446 4.527 0.000 0.000 0.316 1007 F C -2.133 173.829 175.800 0.271 0.000 1.155 1007 F CA -1.368 56.671 58.000 0.065 0.000 0.937 1007 F CB 1.621 40.631 39.000 0.015 0.000 1.361 1007 F HN 0.459 nan 8.300 nan 0.000 0.472 1008 F N 0.960 121.158 119.950 0.412 0.000 2.561 1008 F HA 0.369 4.896 4.527 0.000 0.000 0.313 1008 F C -0.826 175.185 175.800 0.352 0.000 1.126 1008 F CA -1.545 56.638 58.000 0.305 0.000 0.918 1008 F CB 1.894 41.126 39.000 0.386 0.000 1.199 1008 F HN 0.478 nan 8.300 nan 0.000 0.444 1009 D N 4.397 125.091 120.400 0.489 0.000 2.412 1009 D HA 0.278 4.918 4.640 -0.000 0.000 0.224 1009 D C -0.088 176.350 176.300 0.229 0.000 1.093 1009 D CA -0.099 54.096 54.000 0.326 0.000 0.850 1009 D CB 1.495 42.468 40.800 0.288 0.000 1.046 1009 D HN 0.103 nan 8.370 nan 0.000 0.507 1010 I N 1.890 122.576 120.570 0.193 0.000 2.474 1010 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 1010 I C 0.674 176.835 176.117 0.075 0.000 1.048 1010 I CA -0.798 60.585 61.300 0.138 0.000 1.383 1010 I CB 0.787 38.849 38.000 0.103 0.000 1.412 1010 I HN 0.231 nan 8.210 nan 0.000 0.531 1011 A N 6.242 129.096 122.820 0.055 0.000 2.371 1011 A HA 0.701 5.021 4.320 -0.000 0.000 0.311 1011 A C -0.805 176.756 177.584 -0.040 0.000 1.068 1011 A CA -0.496 51.547 52.037 0.011 0.000 0.744 1011 A CB 1.610 20.623 19.000 0.022 0.000 1.239 1011 A HN 0.381 nan 8.150 nan 0.000 0.435 1012 V N 2.636 122.489 119.914 -0.101 0.000 2.240 1012 V HA 0.326 4.446 4.120 -0.000 0.000 0.265 1012 V C -0.533 175.464 176.094 -0.162 0.000 1.073 1012 V CA 0.041 62.210 62.300 -0.219 0.000 0.857 1012 V CB -0.451 31.136 31.823 -0.395 0.000 1.114 1012 V HN 1.052 nan 8.190 nan 0.000 0.469 1013 D N 3.789 124.126 120.400 -0.105 0.000 2.809 1013 D HA -0.121 4.519 4.640 -0.000 0.000 0.234 1013 D C 1.278 177.556 176.300 -0.038 0.000 1.111 1013 D CA 1.679 55.641 54.000 -0.064 0.000 0.726 1013 D CB -1.178 39.579 40.800 -0.071 0.000 1.089 1013 D HN 1.066 nan 8.370 nan 0.000 0.436 1014 G N -0.227 108.558 108.800 -0.026 0.000 2.299 1014 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.237 1014 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.237 1014 G C 0.198 175.092 174.900 -0.010 0.000 1.027 1014 G CA 0.294 45.387 45.100 -0.011 0.000 0.619 1014 G HN 0.626 nan 8.290 nan 0.000 0.513 1015 E N 2.211 122.398 120.200 -0.022 0.000 2.229 1015 E HA 0.514 4.864 4.350 -0.000 0.000 0.283 1015 E C -2.284 174.307 176.600 -0.015 0.000 1.030 1015 E CA -2.093 54.297 56.400 -0.016 0.000 0.836 1015 E CB 1.088 30.776 29.700 -0.020 0.000 1.068 1015 E HN 0.198 nan 8.360 nan 0.000 0.401 1016 P HA -0.050 nan 4.420 nan 0.000 0.267 1016 P C -0.462 176.842 177.300 0.006 0.000 1.200 1016 P CA 0.001 63.107 63.100 0.011 0.000 0.772 1016 P CB 0.768 32.478 31.700 0.017 0.000 0.855 1017 L N 1.858 123.088 121.223 0.013 0.000 2.638 1017 L HA 0.614 4.954 4.340 -0.000 0.000 0.195 1017 L C 0.700 177.581 176.870 0.018 0.000 1.065 1017 L CA 1.370 56.218 54.840 0.013 0.000 0.859 1017 L CB -0.078 41.985 42.059 0.006 0.000 1.269 1017 L HN 0.625 nan 8.230 nan 0.000 0.484 1018 G N -0.628 108.189 108.800 0.027 0.000 2.313 1018 G HA2 0.287 4.247 3.960 -0.000 0.000 0.296 1018 G HA3 0.287 4.247 3.960 -0.000 0.000 0.296 1018 G C -1.757 173.170 174.900 0.045 0.000 1.356 1018 G CA -0.648 44.465 45.100 0.021 0.000 0.833 1018 G HN 0.195 nan 8.290 nan 0.000 0.552 1019 R N -1.274 119.240 120.500 0.023 0.000 2.674 1019 R HA 0.801 5.141 4.340 -0.000 0.000 0.266 1019 R C -1.380 174.920 176.300 -0.000 0.000 1.016 1019 R CA -0.721 55.410 56.100 0.052 0.000 1.062 1019 R CB 1.945 32.233 30.300 -0.021 0.000 1.142 1019 R HN 1.014 nan 8.270 nan 0.000 0.517 1020 V N 3.103 123.022 119.914 0.009 0.000 2.610 1020 V HA 0.386 4.506 4.120 -0.000 0.000 0.298 1020 V C -1.207 174.625 176.094 -0.437 0.000 1.067 1020 V CA -0.297 61.864 62.300 -0.232 0.000 0.894 1020 V CB 1.838 33.516 31.823 -0.242 0.000 1.015 1020 V HN 0.985 nan 8.190 nan 0.000 0.432 1021 S N 6.379 121.797 115.700 -0.470 0.000 2.608 1021 S HA 0.905 5.375 4.470 -0.000 0.000 0.291 1021 S C -0.873 173.301 174.600 -0.710 0.000 1.146 1021 S CA -0.543 57.425 58.200 -0.387 0.000 1.043 1021 S CB 1.690 64.809 63.200 -0.134 0.000 1.037 1021 S HN 0.599 nan 8.310 nan 0.000 0.520 1022 F N -0.169 119.664 119.950 -0.196 0.000 2.620 1022 F HA 0.581 5.108 4.527 -0.000 0.000 0.320 1022 F C 0.158 175.774 175.800 -0.307 0.000 1.069 1022 F CA -0.922 56.885 58.000 -0.322 0.000 0.953 1022 F CB 1.771 40.463 39.000 -0.515 0.000 1.322 1022 F HN 0.718 nan 8.300 nan 0.000 0.479 1023 E N 2.260 122.333 120.200 -0.210 0.000 2.145 1023 E HA 0.513 4.863 4.350 -0.000 0.000 0.270 1023 E C -1.720 174.475 176.600 -0.676 0.000 0.906 1023 E CA -0.509 55.703 56.400 -0.314 0.000 0.761 1023 E CB 1.107 30.673 29.700 -0.223 0.000 1.116 1023 E HN 0.606 nan 8.360 nan 0.000 0.408 1024 L N 5.153 126.088 121.223 -0.481 0.000 2.264 1024 L HA 0.334 4.674 4.340 -0.000 0.000 0.289 1024 L C -0.485 176.166 176.870 -0.365 0.000 1.044 1024 L CA -0.847 53.691 54.840 -0.503 0.000 0.807 1024 L CB 0.485 42.431 42.059 -0.189 0.000 1.192 1024 L HN 0.636 nan 8.230 nan 0.000 0.425 1025 F N 2.173 122.102 119.950 -0.034 0.000 2.669 1025 F HA 0.223 4.750 4.527 -0.000 0.000 0.353 1025 F C 1.630 177.444 175.800 0.024 0.000 1.192 1025 F CA -0.446 57.549 58.000 -0.009 0.000 1.317 1025 F CB -0.673 38.316 39.000 -0.020 0.000 1.652 1025 F HN 0.630 nan 8.300 nan 0.000 0.608 1026 A N 0.777 123.673 122.820 0.126 0.000 1.940 1026 A HA -0.338 3.982 4.320 -0.000 0.000 0.221 1026 A C 2.240 179.883 177.584 0.098 0.000 1.190 1026 A CA 2.412 54.508 52.037 0.099 0.000 0.647 1026 A CB -0.632 18.407 19.000 0.064 0.000 0.821 1026 A HN 0.575 nan 8.150 nan 0.000 0.457 1027 D N 0.035 120.496 120.400 0.102 0.000 2.103 1027 D HA -0.218 4.422 4.640 -0.000 0.000 0.190 1027 D C 1.562 177.904 176.300 0.070 0.000 0.997 1027 D CA 1.685 55.728 54.000 0.073 0.000 0.833 1027 D CB -0.632 40.205 40.800 0.061 0.000 0.961 1027 D HN 0.310 nan 8.370 nan 0.000 0.447 1028 K N 0.248 120.706 120.400 0.096 0.000 2.026 1028 K HA -0.020 4.300 4.320 -0.000 0.000 0.208 1028 K C 1.220 177.864 176.600 0.074 0.000 1.048 1028 K CA 1.016 57.348 56.287 0.075 0.000 0.929 1028 K CB -0.330 32.222 32.500 0.086 0.000 0.713 1028 K HN 0.400 nan 8.250 nan 0.000 0.439 1029 V N -1.510 118.471 119.914 0.112 0.000 2.384 1029 V HA 0.226 4.346 4.120 -0.000 0.000 0.257 1029 V C -2.386 173.755 176.094 0.079 0.000 0.969 1029 V CA -1.733 60.618 62.300 0.084 0.000 0.910 1029 V CB 1.232 33.117 31.823 0.102 0.000 1.150 1029 V HN -0.132 nan 8.190 nan 0.000 0.481 1030 P HA -0.240 nan 4.420 nan 0.000 0.214 1030 P C 1.756 179.074 177.300 0.030 0.000 1.172 1030 P CA 2.147 65.271 63.100 0.041 0.000 0.925 1030 P CB 0.287 32.000 31.700 0.021 0.000 0.793 1031 K N -1.153 119.238 120.400 -0.015 0.000 2.063 1031 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 1031 K C 1.825 178.376 176.600 -0.081 0.000 1.048 1031 K CA 2.166 58.398 56.287 -0.091 0.000 0.928 1031 K CB -0.663 31.693 32.500 -0.240 0.000 0.713 1031 K HN 0.084 nan 8.250 nan 0.000 0.442 1032 T N 0.536 115.098 114.554 0.013 0.000 2.732 1032 T HA -0.047 4.303 4.350 -0.000 0.000 0.261 1032 T C 1.957 176.708 174.700 0.084 0.000 1.040 1032 T CA 1.156 63.289 62.100 0.054 0.000 1.145 1032 T CB -0.403 68.431 68.868 -0.057 0.000 0.866 1032 T HN 0.398 nan 8.240 nan 0.000 0.427 1033 A N 1.632 124.556 122.820 0.175 0.000 1.883 1033 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 1033 A C 2.231 179.943 177.584 0.213 0.000 1.186 1033 A CA 2.011 54.209 52.037 0.270 0.000 0.624 1033 A CB -0.761 18.335 19.000 0.160 0.000 0.822 1033 A HN 0.432 nan 8.150 nan 0.000 0.444 1034 E N 0.028 120.306 120.200 0.130 0.000 2.118 1034 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 1034 E C 1.895 178.556 176.600 0.101 0.000 0.992 1034 E CA 1.448 57.905 56.400 0.096 0.000 0.804 1034 E CB -0.320 29.423 29.700 0.071 0.000 0.741 1034 E HN 0.662 nan 8.360 nan 0.000 0.458 1035 N N -0.721 118.055 118.700 0.127 0.000 2.025 1035 N HA -0.194 4.546 4.740 -0.000 0.000 0.194 1035 N C 1.545 177.194 175.510 0.233 0.000 1.044 1035 N CA 1.483 54.608 53.050 0.124 0.000 0.851 1035 N CB -0.510 38.071 38.487 0.157 0.000 1.036 1035 N HN 0.207 nan 8.380 nan 0.000 0.422 1036 F N 1.180 121.270 119.950 0.233 0.000 2.171 1036 F HA -0.035 4.492 4.527 -0.000 0.000 0.300 1036 F C 2.601 178.500 175.800 0.165 0.000 1.090 1036 F CA 1.205 59.381 58.000 0.292 0.000 1.293 1036 F CB -0.152 39.011 39.000 0.272 0.000 1.013 1036 F HN 0.039 nan 8.300 nan 0.000 0.486 1037 R N 0.061 120.712 120.500 0.252 0.000 2.064 1037 R HA -0.095 4.245 4.340 -0.000 0.000 0.228 1037 R C 2.289 178.593 176.300 0.007 0.000 1.144 1037 R CA 1.300 57.466 56.100 0.110 0.000 0.932 1037 R CB -0.765 29.585 30.300 0.083 0.000 0.833 1037 R HN 0.270 nan 8.270 nan 0.000 0.429 1038 A N 0.441 123.245 122.820 -0.027 0.000 2.172 1038 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 1038 A C 1.831 179.293 177.584 -0.203 0.000 1.154 1038 A CA 0.895 52.860 52.037 -0.120 0.000 0.701 1038 A CB -0.159 18.758 19.000 -0.139 0.000 0.789 1038 A HN 0.351 nan 8.150 nan 0.000 0.465 1039 L N -1.624 119.494 121.223 -0.174 0.000 2.616 1039 L HA 0.105 4.445 4.340 -0.000 0.000 0.229 1039 L C 2.384 179.053 176.870 -0.336 0.000 1.110 1039 L CA 0.777 55.398 54.840 -0.366 0.000 0.884 1039 L CB 0.232 42.017 42.059 -0.456 0.000 1.115 1039 L HN 0.431 nan 8.230 nan 0.000 0.481 1040 S N -0.621 115.048 115.700 -0.052 0.000 2.456 1040 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 1040 S C 1.976 176.544 174.600 -0.054 0.000 1.035 1040 S CA 1.295 59.562 58.200 0.112 0.000 0.940 1040 S CB 0.046 63.297 63.200 0.085 0.000 0.799 1040 S HN 0.507 nan 8.310 nan 0.000 0.508 1041 T N -2.654 111.831 114.554 -0.116 0.000 3.057 1041 T HA 0.372 4.722 4.350 -0.000 0.000 0.254 1041 T C 1.629 176.221 174.700 -0.181 0.000 1.094 1041 T CA 0.989 63.007 62.100 -0.135 0.000 1.088 1041 T CB -0.213 68.590 68.868 -0.109 0.000 0.934 1041 T HN 0.943 nan 8.240 nan 0.000 0.497 1042 G N 2.810 111.453 108.800 -0.261 0.000 2.148 1042 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 1042 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 1042 G C 0.267 174.937 174.900 -0.383 0.000 0.981 1042 G CA 0.265 45.152 45.100 -0.355 0.000 0.670 1042 G HN 0.872 nan 8.290 nan 0.000 0.528 1043 E N -0.188 119.821 120.200 -0.318 0.000 2.780 1043 E HA 0.213 4.563 4.350 -0.000 0.000 0.234 1043 E C 1.049 177.423 176.600 -0.377 0.000 1.425 1043 E CA 0.272 56.503 56.400 -0.282 0.000 1.481 1043 E CB -0.003 29.582 29.700 -0.193 0.000 1.357 1043 E HN 0.255 nan 8.360 nan 0.000 0.431 1044 K N -0.635 119.410 120.400 -0.592 0.000 2.613 1044 K HA 0.127 4.447 4.320 -0.000 0.000 0.209 1044 K C 0.738 176.825 176.600 -0.855 0.000 1.556 1044 K CA 0.495 56.314 56.287 -0.780 0.000 1.017 1044 K CB 1.404 33.215 32.500 -1.149 0.000 1.291 1044 K HN 0.347 nan 8.250 nan 0.000 0.629 1045 G N 1.946 110.328 108.800 -0.697 0.000 2.131 1045 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.201 1045 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.201 1045 G C -0.070 174.699 174.900 -0.218 0.000 1.000 1045 G CA 0.357 45.248 45.100 -0.347 0.000 0.680 1045 G HN 0.230 nan 8.290 nan 0.000 0.514 1046 F N -3.193 116.576 119.950 -0.301 0.000 3.169 1046 F HA 0.853 5.380 4.527 0.000 0.000 0.325 1046 F C 0.542 175.896 175.800 -0.743 0.000 1.175 1046 F CA -0.719 56.979 58.000 -0.504 0.000 0.887 1046 F CB 0.574 39.258 39.000 -0.527 0.000 1.457 1046 F HN 1.449 nan 8.300 nan 0.000 0.496 1047 G N -0.902 107.282 108.800 -1.026 0.000 2.359 1047 G HA2 0.119 4.079 3.960 -0.000 0.000 0.303 1047 G HA3 0.119 4.079 3.960 -0.000 0.000 0.303 1047 G C -1.280 173.236 174.900 -0.640 0.000 1.293 1047 G CA -0.448 44.072 45.100 -0.967 0.000 0.964 1047 G HN 0.824 nan 8.290 nan 0.000 0.531 1048 Y N 0.279 120.435 120.300 -0.241 0.000 2.439 1048 Y HA 0.168 4.718 4.550 -0.000 0.000 0.292 1048 Y C 1.995 177.796 175.900 -0.166 0.000 1.130 1048 Y CA 0.927 58.921 58.100 -0.177 0.000 1.254 1048 Y CB 0.005 38.246 38.460 -0.365 0.000 1.000 1048 Y HN 0.396 nan 8.280 nan 0.000 0.554 1049 K N 1.139 121.515 120.400 -0.040 0.000 2.366 1049 K HA 0.245 4.565 4.320 -0.000 0.000 0.279 1049 K C 1.009 177.619 176.600 0.017 0.000 1.098 1049 K CA 1.083 57.356 56.287 -0.025 0.000 1.087 1049 K CB -0.533 31.938 32.500 -0.049 0.000 0.901 1049 K HN 0.469 nan 8.250 nan 0.000 0.463 1050 G N 2.151 110.979 108.800 0.046 0.000 2.284 1050 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 1050 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 1050 G C 0.164 175.151 174.900 0.146 0.000 1.009 1050 G CA 0.121 45.265 45.100 0.073 0.000 0.625 1050 G HN 0.967 nan 8.290 nan 0.000 0.501 1051 S N 0.209 116.055 115.700 0.244 0.000 2.608 1051 S HA 0.611 5.081 4.470 -0.000 0.000 0.261 1051 S C 0.867 175.598 174.600 0.217 0.000 1.314 1051 S CA 0.388 58.840 58.200 0.420 0.000 0.992 1051 S CB 1.201 64.591 63.200 0.316 0.000 0.935 1051 S HN 1.766 nan 8.310 nan 0.000 0.564 1052 C N -1.108 118.346 119.300 0.256 0.000 2.871 1052 C HA 0.808 5.268 4.460 -0.000 0.000 0.351 1052 C C -0.627 174.376 174.990 0.022 0.000 1.338 1052 C CA -1.258 57.864 59.018 0.174 0.000 1.686 1052 C CB -0.292 27.561 27.740 0.189 0.000 2.135 1052 C HN 0.746 nan 8.230 nan 0.000 0.476 1053 F N 1.881 121.882 119.950 0.086 0.000 2.329 1053 F HA 0.313 4.840 4.527 -0.000 0.000 0.362 1053 F C 2.091 177.878 175.800 -0.022 0.000 1.113 1053 F CA -0.319 57.670 58.000 -0.018 0.000 1.212 1053 F CB -0.032 38.969 39.000 0.002 0.000 1.509 1053 F HN 0.760 nan 8.300 nan 0.000 0.546 1054 H N 1.198 120.321 119.070 0.089 0.000 2.457 1054 H HA 0.005 4.561 4.556 0.000 0.000 0.294 1054 H C 0.579 175.964 175.328 0.094 0.000 1.064 1054 H CA 0.567 56.666 56.048 0.085 0.000 1.330 1054 H CB 0.242 30.029 29.762 0.042 0.000 1.395 1054 H HN 0.391 nan 8.280 nan 0.000 0.541 1055 R N 0.854 121.149 120.500 -0.342 0.000 2.422 1055 R HA 0.485 4.825 4.340 -0.000 0.000 0.307 1055 R C -1.475 174.808 176.300 -0.027 0.000 1.004 1055 R CA -0.379 55.650 56.100 -0.118 0.000 0.882 1055 R CB 0.741 30.957 30.300 -0.140 0.000 1.164 1055 R HN 0.121 nan 8.270 nan 0.000 0.489 1056 I N 6.804 127.412 120.570 0.062 0.000 2.448 1056 I HA 0.329 4.499 4.170 -0.000 0.000 0.281 1056 I C -0.420 175.757 176.117 0.101 0.000 1.027 1056 I CA -0.636 60.717 61.300 0.088 0.000 1.111 1056 I CB 1.848 39.913 38.000 0.108 0.000 1.236 1056 I HN 0.506 nan 8.210 nan 0.000 0.452 1057 I N 8.033 128.677 120.570 0.124 0.000 2.330 1057 I HA 0.316 4.486 4.170 -0.000 0.000 0.286 1057 I C -2.310 173.916 176.117 0.183 0.000 1.025 1057 I CA -2.032 59.374 61.300 0.177 0.000 1.197 1057 I CB 1.197 39.380 38.000 0.305 0.000 1.358 1057 I HN 0.154 nan 8.210 nan 0.000 0.467 1058 P HA -0.014 nan 4.420 nan 0.000 0.261 1058 P C 0.973 178.362 177.300 0.149 0.000 1.183 1058 P CA 1.010 64.175 63.100 0.110 0.000 0.761 1058 P CB 0.588 32.327 31.700 0.065 0.000 0.785 1059 G N 2.171 111.063 108.800 0.153 0.000 2.253 1059 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.251 1059 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.251 1059 G C 0.573 175.657 174.900 0.306 0.000 0.998 1059 G CA 0.254 45.465 45.100 0.184 0.000 0.621 1059 G HN 0.493 nan 8.290 nan 0.000 0.524 1060 F N 1.269 121.297 119.950 0.130 0.000 2.394 1060 F HA 0.710 5.237 4.527 -0.000 0.000 0.269 1060 F C 0.955 176.850 175.800 0.159 0.000 1.012 1060 F CA 1.761 59.862 58.000 0.167 0.000 1.138 1060 F CB 0.057 39.153 39.000 0.160 0.000 1.140 1060 F HN 0.501 nan 8.300 nan 0.000 0.623 1061 M N -1.309 118.229 119.600 -0.104 0.000 3.196 1061 M HA 0.436 4.916 4.480 -0.000 0.000 0.279 1061 M C -1.892 174.395 176.300 -0.021 0.000 1.173 1061 M CA -1.249 53.961 55.300 -0.150 0.000 0.820 1061 M CB 1.653 34.042 32.600 -0.352 0.000 1.621 1061 M HN -0.125 nan 8.290 nan 0.000 0.521 1062 C N 1.147 120.500 119.300 0.089 0.000 2.369 1062 C HA 0.816 5.276 4.460 -0.000 0.000 0.322 1062 C C -0.752 174.409 174.990 0.284 0.000 1.258 1062 C CA -0.333 58.789 59.018 0.172 0.000 1.487 1062 C CB 1.258 29.058 27.740 0.100 0.000 2.165 1062 C HN 0.832 nan 8.230 nan 0.000 0.483 1063 Q N 1.752 121.624 119.800 0.120 0.000 2.342 1063 Q HA 0.732 5.072 4.340 -0.000 0.000 0.267 1063 Q C -0.109 175.553 176.000 -0.565 0.000 1.038 1063 Q CA -0.120 55.583 55.803 -0.167 0.000 0.832 1063 Q CB 2.057 30.654 28.738 -0.235 0.000 1.323 1063 Q HN 0.989 nan 8.270 nan 0.000 0.448 1064 G N -0.305 107.880 108.800 -1.024 0.000 2.731 1064 G HA2 0.568 4.528 3.960 -0.000 0.000 0.309 1064 G HA3 0.568 4.528 3.960 -0.000 0.000 0.309 1064 G C 0.073 174.502 174.900 -0.786 0.000 1.273 1064 G CA -0.059 44.388 45.100 -1.088 0.000 0.798 1064 G HN 1.123 nan 8.290 nan 0.000 0.509 1065 G N -0.855 107.813 108.800 -0.220 0.000 2.201 1065 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.212 1065 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.212 1065 G C 0.106 175.114 174.900 0.180 0.000 0.994 1065 G CA 0.648 46.022 45.100 0.456 0.000 0.644 1065 G HN 0.869 nan 8.290 nan 0.000 0.508 1066 D N 1.108 121.484 120.400 -0.041 0.000 2.483 1066 D HA 0.433 5.073 4.640 -0.000 0.000 0.220 1066 D C 1.488 177.458 176.300 -0.550 0.000 1.173 1066 D CA -0.663 53.146 54.000 -0.318 0.000 0.964 1066 D CB -0.619 39.968 40.800 -0.356 0.000 1.046 1066 D HN 0.351 nan 8.370 nan 0.000 0.517 1067 F N 0.728 120.429 119.950 -0.415 0.000 2.789 1067 F HA 0.127 4.654 4.527 -0.000 0.000 0.300 1067 F C 1.811 177.338 175.800 -0.455 0.000 1.132 1067 F CA 0.309 57.980 58.000 -0.547 0.000 1.404 1067 F CB -0.486 38.388 39.000 -0.211 0.000 1.114 1067 F HN 0.136 nan 8.300 nan 0.000 0.584 1068 T N -2.023 112.227 114.554 -0.507 0.000 2.988 1068 T HA 0.190 4.540 4.350 -0.000 0.000 0.240 1068 T C 1.940 176.545 174.700 -0.159 0.000 1.014 1068 T CA 0.381 62.339 62.100 -0.238 0.000 1.155 1068 T CB -0.237 68.454 68.868 -0.295 0.000 0.872 1068 T HN 0.248 nan 8.240 nan 0.000 0.440 1069 R N -0.519 119.839 120.500 -0.238 0.000 2.175 1069 R HA 0.297 4.637 4.340 -0.000 0.000 0.202 1069 R C 0.475 176.756 176.300 -0.032 0.000 1.018 1069 R CA 0.448 56.475 56.100 -0.121 0.000 1.029 1069 R CB -0.179 30.034 30.300 -0.145 0.000 0.959 1069 R HN 0.598 nan 8.270 nan 0.000 0.480 1070 H N -0.797 118.190 119.070 -0.139 0.000 3.010 1070 H HA -0.166 4.390 4.556 -0.000 0.000 0.272 1070 H C 0.213 175.456 175.328 -0.142 0.000 1.151 1070 H CA 0.995 56.979 56.048 -0.108 0.000 1.159 1070 H CB -1.036 28.711 29.762 -0.026 0.000 1.295 1070 H HN 0.442 nan 8.280 nan 0.000 0.344 1071 N N -1.129 117.483 118.700 -0.147 0.000 2.143 1071 N HA 0.193 4.933 4.740 -0.000 0.000 0.222 1071 N C 1.344 176.667 175.510 -0.311 0.000 1.264 1071 N CA 0.751 53.718 53.050 -0.137 0.000 0.897 1071 N CB 1.093 39.546 38.487 -0.057 0.000 1.092 1071 N HN 0.454 nan 8.380 nan 0.000 0.516 1072 G N -0.317 108.111 108.800 -0.620 0.000 2.184 1072 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.206 1072 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.206 1072 G C 0.582 175.320 174.900 -0.269 0.000 0.995 1072 G CA 0.461 45.173 45.100 -0.647 0.000 0.651 1072 G HN 0.347 nan 8.290 nan 0.000 0.511 1073 T N -0.063 114.358 114.554 -0.223 0.000 3.044 1073 T HA 0.513 4.863 4.350 -0.000 0.000 0.250 1073 T C 1.274 175.883 174.700 -0.152 0.000 1.081 1073 T CA 1.410 63.424 62.100 -0.143 0.000 1.040 1073 T CB 0.792 69.597 68.868 -0.105 0.000 0.962 1073 T HN 1.150 nan 8.240 nan 0.000 0.506 1074 G N -0.468 108.204 108.800 -0.213 0.000 3.058 1074 G HA2 0.609 4.569 3.960 -0.000 0.000 0.282 1074 G HA3 0.609 4.569 3.960 -0.000 0.000 0.282 1074 G C -0.647 174.045 174.900 -0.347 0.000 1.248 1074 G CA -0.371 44.583 45.100 -0.244 0.000 0.822 1074 G HN 0.543 nan 8.290 nan 0.000 0.579 1075 G N -0.354 108.150 108.800 -0.494 0.000 3.400 1075 G HA2 0.399 4.359 3.960 -0.000 0.000 0.679 1075 G HA3 0.399 4.359 3.960 -0.000 0.000 0.679 1075 G C -0.527 174.056 174.900 -0.528 0.000 1.239 1075 G CA -0.035 44.574 45.100 -0.819 0.000 1.049 1075 G HN 0.902 nan 8.290 nan 0.000 0.539 1076 K N 0.391 120.435 120.400 -0.595 0.000 2.139 1076 K HA 0.861 5.181 4.320 -0.000 0.000 0.243 1076 K C 0.682 177.290 176.600 0.013 0.000 0.983 1076 K CA -0.292 55.866 56.287 -0.214 0.000 0.890 1076 K CB 1.838 34.183 32.500 -0.258 0.000 1.090 1076 K HN 1.046 nan 8.250 nan 0.000 0.445 1077 S N -0.265 115.492 115.700 0.094 0.000 2.747 1077 S HA 0.256 4.726 4.470 -0.000 0.000 0.300 1077 S C 1.267 175.853 174.600 -0.024 0.000 1.121 1077 S CA -1.005 57.291 58.200 0.159 0.000 0.995 1077 S CB 0.362 63.804 63.200 0.405 0.000 1.113 1077 S HN 0.802 nan 8.310 nan 0.000 0.547 1078 I N -1.931 118.471 120.570 -0.279 0.000 3.241 1078 I HA 0.088 4.257 4.170 -0.000 0.000 0.280 1078 I C 0.081 175.817 176.117 -0.634 0.000 1.320 1078 I CA 0.652 61.715 61.300 -0.395 0.000 1.413 1078 I CB -0.731 36.951 38.000 -0.529 0.000 1.060 1078 I HN 0.548 nan 8.210 nan 0.000 0.500 1079 Y N 2.084 122.391 120.300 0.012 0.000 2.625 1079 Y HA 0.561 5.111 4.550 -0.000 0.000 0.285 1079 Y C 1.622 177.538 175.900 0.027 0.000 1.168 1079 Y CA -0.082 58.018 58.100 0.001 0.000 1.250 1079 Y CB -0.048 38.391 38.460 -0.035 0.000 1.130 1079 Y HN 0.372 nan 8.280 nan 0.000 0.526 1080 G N -0.037 108.792 108.800 0.048 0.000 4.257 1080 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.270 1080 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.270 1080 G C 0.575 175.474 174.900 -0.002 0.000 1.717 1080 G CA 0.346 45.459 45.100 0.021 0.000 1.170 1080 G HN 0.369 nan 8.290 nan 0.000 0.642 1081 E N 1.103 121.332 120.200 0.048 0.000 3.361 1081 E HA 0.553 4.903 4.350 -0.000 0.000 0.379 1081 E C 0.915 177.585 176.600 0.116 0.000 0.442 1081 E CA 0.185 56.605 56.400 0.033 0.000 2.366 1081 E CB 0.375 30.089 29.700 0.023 0.000 2.164 1081 E HN 0.562 nan 8.360 nan 0.000 0.446 1082 K N -0.336 120.135 120.400 0.118 0.000 2.362 1082 K HA 0.370 4.690 4.320 -0.000 0.000 0.245 1082 K C -0.550 176.233 176.600 0.305 0.000 1.040 1082 K CA -0.342 56.057 56.287 0.186 0.000 0.961 1082 K CB 0.142 32.673 32.500 0.052 0.000 1.252 1082 K HN 0.394 nan 8.250 nan 0.000 0.503 1083 F N -2.487 117.494 119.950 0.051 0.000 2.631 1083 F HA 0.395 4.922 4.527 -0.000 0.000 0.308 1083 F C -0.638 175.142 175.800 -0.034 0.000 1.097 1083 F CA -1.342 56.653 58.000 -0.009 0.000 0.952 1083 F CB 0.956 39.917 39.000 -0.065 0.000 1.307 1083 F HN 0.687 nan 8.300 nan 0.000 0.450 1084 E N 0.981 121.180 120.200 -0.002 0.000 2.422 1084 E HA 0.026 4.376 4.350 -0.000 0.000 0.260 1084 E C -1.054 175.429 176.600 -0.195 0.000 1.108 1084 E CA -0.104 56.241 56.400 -0.093 0.000 0.943 1084 E CB 0.375 30.067 29.700 -0.013 0.000 0.961 1084 E HN 0.644 nan 8.360 nan 0.000 0.443 1085 D N 2.303 122.599 120.400 -0.173 0.000 2.338 1085 D HA -0.004 4.636 4.640 -0.000 0.000 0.255 1085 D C 0.780 176.937 176.300 -0.239 0.000 1.237 1085 D CA 0.112 53.947 54.000 -0.275 0.000 0.883 1085 D CB 0.905 41.579 40.800 -0.210 0.000 1.087 1085 D HN 0.584 nan 8.370 nan 0.000 0.485 1086 E N 2.307 122.382 120.200 -0.207 0.000 2.051 1086 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 1086 E C 0.094 176.597 176.600 -0.162 0.000 0.991 1086 E CA 1.088 57.415 56.400 -0.122 0.000 0.799 1086 E CB 0.302 29.969 29.700 -0.055 0.000 0.748 1086 E HN 0.614 nan 8.360 nan 0.000 0.449 1087 N N -2.802 115.714 118.700 -0.306 0.000 3.185 1087 N HA 0.094 4.834 4.740 -0.000 0.000 0.238 1087 N C -1.490 173.740 175.510 -0.467 0.000 1.451 1087 N CA -0.644 52.261 53.050 -0.243 0.000 0.888 1087 N CB -0.008 38.437 38.487 -0.070 0.000 1.413 1087 N HN -0.087 nan 8.380 nan 0.000 0.511 1088 F N 0.166 120.141 119.950 0.042 0.000 2.761 1088 F HA 0.526 5.053 4.527 -0.000 0.000 0.367 1088 F C 0.959 176.790 175.800 0.051 0.000 1.386 1088 F CA -0.637 57.399 58.000 0.058 0.000 1.177 1088 F CB -0.080 38.955 39.000 0.059 0.000 1.092 1088 F HN 0.449 nan 8.300 nan 0.000 0.517 1089 I N -0.547 120.094 120.570 0.117 0.000 2.286 1089 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 1089 I C 0.841 176.991 176.117 0.055 0.000 1.104 1089 I CA 0.959 62.305 61.300 0.076 0.000 1.397 1089 I CB 0.016 38.035 38.000 0.032 0.000 1.072 1089 I HN 0.014 nan 8.210 nan 0.000 0.417 1090 L N 1.658 122.907 121.223 0.043 0.000 2.334 1090 L HA 0.290 4.630 4.340 -0.000 0.000 0.277 1090 L C -0.036 176.846 176.870 0.020 0.000 1.075 1090 L CA -0.553 54.286 54.840 -0.001 0.000 0.804 1090 L CB 0.874 42.907 42.059 -0.043 0.000 1.174 1090 L HN -0.007 nan 8.230 nan 0.000 0.438 1091 K N 0.718 121.118 120.400 0.000 0.000 2.168 1091 K HA 0.347 4.667 4.320 -0.000 0.000 0.239 1091 K C -0.608 175.960 176.600 -0.053 0.000 0.999 1091 K CA -0.816 55.501 56.287 0.050 0.000 0.900 1091 K CB 0.741 33.295 32.500 0.090 0.000 1.111 1091 K HN 0.368 nan 8.250 nan 0.000 0.452 1092 H N 0.485 119.570 119.070 0.026 0.000 2.745 1092 H HA 0.089 4.645 4.556 -0.000 0.000 0.235 1092 H C 0.611 175.924 175.328 -0.025 0.000 1.815 1092 H CA -0.053 55.989 56.048 -0.010 0.000 1.321 1092 H CB -0.593 29.146 29.762 -0.038 0.000 1.716 1092 H HN 0.549 nan 8.280 nan 0.000 0.546 1093 T N -1.692 112.891 114.554 0.048 0.000 3.113 1093 T HA 0.259 4.609 4.350 -0.000 0.000 0.263 1093 T C 1.139 175.859 174.700 0.034 0.000 1.143 1093 T CA 0.357 62.478 62.100 0.035 0.000 1.090 1093 T CB 0.245 69.119 68.868 0.011 0.000 0.922 1093 T HN 0.616 nan 8.240 nan 0.000 0.521 1094 G N 0.782 109.603 108.800 0.035 0.000 2.324 1094 G HA2 0.423 4.383 3.960 -0.000 0.000 0.293 1094 G HA3 0.423 4.383 3.960 -0.000 0.000 0.293 1094 G C -3.407 171.514 174.900 0.035 0.000 1.297 1094 G CA -1.278 43.845 45.100 0.038 0.000 0.853 1094 G HN -0.050 nan 8.290 nan 0.000 0.535 1095 P HA 0.378 nan 4.420 nan 0.000 0.264 1095 P C 1.011 178.319 177.300 0.013 0.000 1.193 1095 P CA 2.094 65.215 63.100 0.035 0.000 0.763 1095 P CB 1.053 32.776 31.700 0.037 0.000 0.810 1096 G N 3.006 111.811 108.800 0.008 0.000 2.307 1096 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.210 1096 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.210 1096 G C 0.203 175.084 174.900 -0.032 0.000 1.005 1096 G CA -0.556 44.537 45.100 -0.012 0.000 0.634 1096 G HN 0.453 nan 8.290 nan 0.000 0.496 1097 I N 1.757 122.299 120.570 -0.046 0.000 2.919 1097 I HA 0.171 4.341 4.170 -0.000 0.000 0.303 1097 I C 0.496 176.482 176.117 -0.219 0.000 1.221 1097 I CA 0.207 61.439 61.300 -0.114 0.000 1.444 1097 I CB 0.683 38.617 38.000 -0.110 0.000 1.331 1097 I HN 0.276 nan 8.210 nan 0.000 0.572 1098 L N 7.173 128.181 121.223 -0.358 0.000 2.294 1098 L HA 0.451 4.791 4.340 -0.000 0.000 0.283 1098 L C -0.139 176.370 176.870 -0.602 0.000 1.015 1098 L CA 0.418 54.904 54.840 -0.589 0.000 0.831 1098 L CB 1.351 42.821 42.059 -0.981 0.000 1.217 1098 L HN 0.636 nan 8.230 nan 0.000 0.420 1099 S N 4.951 120.342 115.700 -0.516 0.000 2.599 1099 S HA 0.697 5.167 4.470 -0.000 0.000 0.294 1099 S C -0.565 174.136 174.600 0.170 0.000 1.094 1099 S CA -0.848 57.254 58.200 -0.162 0.000 0.931 1099 S CB 1.155 64.124 63.200 -0.384 0.000 1.093 1099 S HN 0.571 nan 8.310 nan 0.000 0.488 1100 M N 3.182 123.024 119.600 0.404 0.000 2.162 1100 M HA 0.374 4.854 4.480 -0.000 0.000 0.356 1100 M C 0.401 177.066 176.300 0.608 0.000 1.303 1100 M CA -0.293 55.233 55.300 0.378 0.000 1.116 1100 M CB 0.329 32.948 32.600 0.031 0.000 1.632 1100 M HN 0.786 nan 8.290 nan 0.000 0.469 1101 A N 4.934 128.102 122.820 0.580 0.000 2.322 1101 A HA 0.665 4.985 4.320 -0.000 0.000 0.269 1101 A C 0.051 177.835 177.584 0.334 0.000 1.094 1101 A CA -0.415 51.926 52.037 0.506 0.000 0.807 1101 A CB 0.331 19.543 19.000 0.353 0.000 1.047 1101 A HN 0.941 nan 8.150 nan 0.000 0.487 1102 N N -1.527 117.356 118.700 0.305 0.000 3.020 1102 N HA 0.567 5.307 4.740 -0.000 0.000 0.248 1102 N C -0.894 174.685 175.510 0.116 0.000 1.480 1102 N CA -0.064 53.078 53.050 0.153 0.000 0.874 1102 N CB 1.245 39.788 38.487 0.092 0.000 1.433 1102 N HN 0.727 nan 8.380 nan 0.000 0.530 1103 A N -0.517 122.335 122.820 0.054 0.000 3.041 1103 A HA 0.795 5.115 4.320 -0.000 0.000 0.307 1103 A C 0.697 178.290 177.584 0.015 0.000 1.116 1103 A CA 0.147 52.205 52.037 0.036 0.000 1.001 1103 A CB -1.361 17.651 19.000 0.020 0.000 1.112 1103 A HN 1.745 nan 8.150 nan 0.000 0.556 1104 G N 0.490 109.295 108.800 0.007 0.000 2.541 1104 G HA2 0.048 4.008 3.960 -0.000 0.000 0.686 1104 G HA3 0.048 4.008 3.960 -0.000 0.000 0.686 1104 G C -3.283 171.615 174.900 -0.004 0.000 1.286 1104 G CA -0.558 44.536 45.100 -0.009 0.000 0.894 1104 G HN 0.316 nan 8.290 nan 0.000 0.575 1105 P HA 0.123 nan 4.420 nan 0.000 0.266 1105 P C 0.148 177.459 177.300 0.019 0.000 1.195 1105 P CA 0.717 63.841 63.100 0.039 0.000 0.768 1105 P CB 0.147 31.866 31.700 0.032 0.000 0.838 1106 N N -0.002 118.708 118.700 0.018 0.000 2.727 1106 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 1106 N C 0.165 175.625 175.510 -0.083 0.000 1.048 1106 N CA 1.522 54.545 53.050 -0.046 0.000 0.714 1106 N CB -2.684 35.797 38.487 -0.010 0.000 0.959 1106 N HN 0.674 nan 8.380 nan 0.000 0.544 1107 T N -4.153 110.338 114.554 -0.105 0.000 3.415 1107 T HA 0.158 4.508 4.350 -0.000 0.000 0.282 1107 T C 0.018 174.618 174.700 -0.166 0.000 1.007 1107 T CA -0.672 61.370 62.100 -0.098 0.000 0.958 1107 T CB 0.219 69.065 68.868 -0.037 0.000 1.171 1107 T HN 0.054 nan 8.240 nan 0.000 0.500 1108 N N 1.498 119.958 118.700 -0.400 0.000 2.452 1108 N HA 0.344 5.084 4.740 -0.000 0.000 0.266 1108 N C 0.873 176.132 175.510 -0.417 0.000 1.175 1108 N CA 0.325 53.010 53.050 -0.608 0.000 0.945 1108 N CB 1.721 39.375 38.487 -1.388 0.000 1.063 1108 N HN 0.602 nan 8.380 nan 0.000 0.472 1109 G N 0.809 109.597 108.800 -0.020 0.000 2.508 1109 G HA2 0.013 3.973 3.960 -0.000 0.000 0.217 1109 G HA3 0.013 3.973 3.960 -0.000 0.000 0.217 1109 G C 0.774 175.878 174.900 0.340 0.000 2.004 1109 G CA 0.256 45.468 45.100 0.187 0.000 0.750 1109 G HN 0.555 nan 8.290 nan 0.000 0.730 1110 S N -1.253 114.597 115.700 0.250 0.000 2.648 1110 S HA 0.266 4.736 4.470 -0.000 0.000 0.270 1110 S C 0.527 175.444 174.600 0.528 0.000 1.080 1110 S CA -0.147 58.285 58.200 0.386 0.000 1.159 1110 S CB 0.147 63.494 63.200 0.245 0.000 1.091 1110 S HN 0.353 nan 8.310 nan 0.000 0.605 1111 Q N 1.190 121.182 119.800 0.321 0.000 2.392 1111 Q HA 0.546 4.886 4.340 -0.000 0.000 0.262 1111 Q C -0.677 175.594 176.000 0.452 0.000 1.003 1111 Q CA 0.042 56.017 55.803 0.286 0.000 0.888 1111 Q CB 0.547 29.372 28.738 0.144 0.000 1.260 1111 Q HN 0.657 nan 8.270 nan 0.000 0.435 1112 F N -0.439 119.723 119.950 0.353 0.000 2.745 1112 F HA 0.767 5.294 4.527 -0.000 0.000 0.316 1112 F C -1.552 174.500 175.800 0.419 0.000 1.155 1112 F CA -1.661 56.590 58.000 0.418 0.000 0.937 1112 F CB 1.098 40.398 39.000 0.501 0.000 1.361 1112 F HN 0.420 nan 8.300 nan 0.000 0.472 1113 F N -0.227 119.930 119.950 0.345 0.000 2.619 1113 F HA 0.818 5.345 4.527 -0.000 0.000 0.308 1113 F C -1.952 174.020 175.800 0.286 0.000 1.097 1113 F CA -1.963 56.138 58.000 0.167 0.000 0.953 1113 F CB 1.375 40.340 39.000 -0.059 0.000 1.287 1113 F HN 0.499 nan 8.300 nan 0.000 0.446 1114 I N 2.848 123.628 120.570 0.349 0.000 2.330 1114 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 1114 I C -0.572 175.631 176.117 0.144 0.000 1.001 1114 I CA -0.680 60.742 61.300 0.204 0.000 1.193 1114 I CB 1.236 39.432 38.000 0.327 0.000 1.345 1114 I HN 0.688 nan 8.210 nan 0.000 0.461 1115 C N 3.817 123.155 119.300 0.063 0.000 2.637 1115 C HA 0.209 4.669 4.460 -0.000 0.000 0.418 1115 C C 1.655 176.688 174.990 0.070 0.000 1.319 1115 C CA -0.303 58.765 59.018 0.082 0.000 1.949 1115 C CB 0.040 27.829 27.740 0.082 0.000 2.639 1115 C HN 0.851 nan 8.230 nan 0.000 0.594 1116 T N -1.129 113.476 114.554 0.085 0.000 3.215 1116 T HA 0.590 4.940 4.350 -0.000 0.000 0.271 1116 T C -0.065 174.700 174.700 0.109 0.000 1.012 1116 T CA 0.330 62.481 62.100 0.085 0.000 0.899 1116 T CB -0.031 68.887 68.868 0.084 0.000 1.089 1116 T HN 1.207 nan 8.240 nan 0.000 0.552 1117 A N 0.754 123.646 122.820 0.120 0.000 2.456 1117 A HA 0.639 4.959 4.320 -0.000 0.000 0.294 1117 A C -1.485 176.162 177.584 0.105 0.000 1.057 1117 A CA -1.202 50.914 52.037 0.132 0.000 0.623 1117 A CB 0.595 19.714 19.000 0.197 0.000 1.338 1117 A HN 0.245 nan 8.150 nan 0.000 0.464 1118 K N 1.182 121.641 120.400 0.098 0.000 2.338 1118 K HA 0.401 4.721 4.320 -0.000 0.000 0.290 1118 K C 0.039 176.588 176.600 -0.085 0.000 1.069 1118 K CA 0.791 57.107 56.287 0.048 0.000 0.941 1118 K CB 0.171 32.720 32.500 0.082 0.000 1.023 1118 K HN 0.770 nan 8.250 nan 0.000 0.477 1119 T N 1.498 115.886 114.554 -0.277 0.000 3.438 1119 T HA 0.065 4.415 4.350 -0.000 0.000 0.244 1119 T C 0.864 175.029 174.700 -0.891 0.000 1.269 1119 T CA -0.736 60.745 62.100 -1.032 0.000 1.371 1119 T CB 0.450 68.939 68.868 -0.633 0.000 1.002 1119 T HN 0.703 nan 8.240 nan 0.000 0.637 1120 E N 1.393 121.353 120.200 -0.399 0.000 2.267 1120 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 1120 E C 1.240 177.827 176.600 -0.020 0.000 0.998 1120 E CA 1.000 57.349 56.400 -0.085 0.000 0.830 1120 E CB -0.687 29.062 29.700 0.081 0.000 0.751 1120 E HN 0.971 nan 8.360 nan 0.000 0.491 1121 W N 0.890 122.214 121.300 0.041 0.000 2.611 1121 W HA 0.169 4.829 4.660 -0.000 0.000 0.251 1121 W C 1.560 178.092 176.519 0.021 0.000 1.265 1121 W CA 0.087 57.444 57.345 0.019 0.000 1.295 1121 W CB -0.606 28.851 29.460 -0.005 0.000 1.129 1121 W HN -0.105 nan 8.180 nan 0.000 0.630 1122 L N 1.041 122.091 121.223 -0.289 0.000 2.567 1122 L HA 0.113 4.453 4.340 -0.000 0.000 0.225 1122 L C 0.141 176.979 176.870 -0.054 0.000 1.119 1122 L CA -0.052 54.682 54.840 -0.176 0.000 0.871 1122 L CB -0.696 41.006 42.059 -0.594 0.000 1.036 1122 L HN -0.236 nan 8.230 nan 0.000 0.459 1123 D N 1.328 121.737 120.400 0.015 0.000 2.434 1123 D HA 0.282 4.922 4.640 -0.000 0.000 0.252 1123 D C 1.245 177.618 176.300 0.121 0.000 1.185 1123 D CA 1.256 55.385 54.000 0.215 0.000 0.886 1123 D CB 1.154 42.062 40.800 0.179 0.000 1.148 1123 D HN 0.273 nan 8.370 nan 0.000 0.483 1124 G N 2.660 111.539 108.800 0.131 0.000 2.234 1124 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.235 1124 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.235 1124 G C 1.150 175.687 174.900 -0.605 0.000 0.997 1124 G CA 0.275 45.271 45.100 -0.174 0.000 0.623 1124 G HN 0.502 nan 8.290 nan 0.000 0.514 1125 K N -0.371 119.880 120.400 -0.248 0.000 2.370 1125 K HA 0.238 4.558 4.320 -0.000 0.000 0.194 1125 K C 0.276 176.784 176.600 -0.154 0.000 1.070 1125 K CA 0.093 56.177 56.287 -0.338 0.000 0.998 1125 K CB 0.386 32.763 32.500 -0.205 0.000 0.911 1125 K HN 0.493 nan 8.250 nan 0.000 0.533 1126 H N 0.232 119.587 119.070 0.476 0.000 2.589 1126 H HA 0.221 4.777 4.556 -0.000 0.000 0.351 1126 H C -0.931 174.783 175.328 0.643 0.000 1.074 1126 H CA -0.801 55.623 56.048 0.625 0.000 1.203 1126 H CB 1.986 32.131 29.762 0.639 0.000 1.558 1126 H HN -0.253 nan 8.280 nan 0.000 0.522 1127 V N 4.455 124.625 119.914 0.427 0.000 2.397 1127 V HA 0.006 4.126 4.120 -0.000 0.000 0.262 1127 V C 0.728 176.936 176.094 0.190 0.000 1.047 1127 V CA -0.412 61.947 62.300 0.097 0.000 1.003 1127 V CB 0.338 32.035 31.823 -0.210 0.000 1.037 1127 V HN 0.403 nan 8.190 nan 0.000 0.480 1128 V N 7.119 127.106 119.914 0.122 0.000 2.555 1128 V HA 0.220 4.340 4.120 -0.000 0.000 0.286 1128 V C 0.558 176.820 176.094 0.279 0.000 1.044 1128 V CA 0.207 62.540 62.300 0.055 0.000 1.026 1128 V CB 0.700 32.428 31.823 -0.159 0.000 0.981 1128 V HN 0.945 nan 8.190 nan 0.000 0.480 1129 F N 1.649 121.566 119.950 -0.055 0.000 2.960 1129 F HA 0.789 5.316 4.527 -0.000 0.000 0.345 1129 F C 0.320 175.960 175.800 -0.266 0.000 1.147 1129 F CA -0.372 57.623 58.000 -0.009 0.000 1.099 1129 F CB -0.006 38.950 39.000 -0.073 0.000 1.219 1129 F HN 0.599 nan 8.300 nan 0.000 0.525 1130 G N 0.626 109.042 108.800 -0.640 0.000 2.441 1130 G HA2 0.479 4.439 3.960 -0.000 0.000 0.294 1130 G HA3 0.479 4.439 3.960 -0.000 0.000 0.294 1130 G C -2.415 172.170 174.900 -0.525 0.000 1.393 1130 G CA -0.937 43.488 45.100 -1.126 0.000 0.796 1130 G HN 0.289 nan 8.290 nan 0.000 0.494 1131 K N 0.008 120.154 120.400 -0.424 0.000 2.542 1131 K HA 0.489 4.809 4.320 -0.000 0.000 0.259 1131 K C -0.818 175.718 176.600 -0.105 0.000 0.932 1131 K CA -0.657 55.551 56.287 -0.131 0.000 0.820 1131 K CB 2.572 35.105 32.500 0.056 0.000 1.345 1131 K HN 0.463 nan 8.250 nan 0.000 0.432 1132 V N 5.377 125.237 119.914 -0.090 0.000 2.509 1132 V HA -0.057 4.063 4.120 -0.000 0.000 0.297 1132 V C 1.307 177.291 176.094 -0.183 0.000 1.014 1132 V CA 0.767 62.929 62.300 -0.231 0.000 1.127 1132 V CB 0.606 32.308 31.823 -0.202 0.000 0.925 1132 V HN 0.817 nan 8.190 nan 0.000 0.480 1133 K N 3.180 123.443 120.400 -0.228 0.000 2.099 1133 K HA 0.169 4.489 4.320 -0.000 0.000 0.203 1133 K C 0.323 176.840 176.600 -0.138 0.000 1.047 1133 K CA 0.825 57.025 56.287 -0.145 0.000 0.963 1133 K CB 0.289 32.711 32.500 -0.130 0.000 0.759 1133 K HN 0.725 nan 8.250 nan 0.000 0.451 1134 E N -1.470 118.619 120.200 -0.183 0.000 2.343 1134 E HA 0.326 4.676 4.350 -0.000 0.000 0.278 1134 E C -0.764 175.731 176.600 -0.174 0.000 0.910 1134 E CA -0.269 56.044 56.400 -0.146 0.000 0.757 1134 E CB 2.225 31.853 29.700 -0.120 0.000 1.218 1134 E HN 0.295 nan 8.360 nan 0.000 0.435 1135 G N 1.786 110.511 108.800 -0.126 0.000 2.143 1135 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.175 1135 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.175 1135 G C 0.556 175.398 174.900 -0.096 0.000 1.004 1135 G CA 0.188 45.222 45.100 -0.110 0.000 0.671 1135 G HN 0.466 nan 8.290 nan 0.000 0.512 1136 M N 1.722 121.270 119.600 -0.086 0.000 2.374 1136 M HA 0.073 4.553 4.480 -0.000 0.000 0.264 1136 M C 2.059 178.340 176.300 -0.032 0.000 1.067 1136 M CA 2.334 57.598 55.300 -0.059 0.000 1.103 1136 M CB -0.687 31.884 32.600 -0.048 0.000 1.402 1136 M HN 0.614 nan 8.290 nan 0.000 0.444 1137 N N -0.947 117.734 118.700 -0.030 0.000 2.457 1137 N HA -0.092 4.648 4.740 -0.000 0.000 0.180 1137 N C 1.157 176.663 175.510 -0.007 0.000 1.050 1137 N CA 0.710 53.752 53.050 -0.014 0.000 0.906 1137 N CB -0.119 38.359 38.487 -0.014 0.000 0.968 1137 N HN 0.251 nan 8.380 nan 0.000 0.445 1138 I N 0.577 121.138 120.570 -0.016 0.000 2.333 1138 I HA -0.062 4.108 4.170 -0.000 0.000 0.246 1138 I C 2.095 178.210 176.117 -0.004 0.000 1.106 1138 I CA 0.598 61.895 61.300 -0.005 0.000 1.411 1138 I CB -0.910 37.083 38.000 -0.012 0.000 1.082 1138 I HN 0.101 nan 8.210 nan 0.000 0.420 1139 V N 0.739 120.641 119.914 -0.021 0.000 2.427 1139 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 1139 V C 1.808 177.902 176.094 -0.000 0.000 1.051 1139 V CA 1.150 63.432 62.300 -0.029 0.000 1.048 1139 V CB -0.626 31.183 31.823 -0.025 0.000 0.666 1139 V HN 0.408 nan 8.190 nan 0.000 0.456 1140 E N -0.464 119.741 120.200 0.007 0.000 2.545 1140 E HA 0.350 4.700 4.350 -0.000 0.000 0.271 1140 E C 0.762 177.377 176.600 0.026 0.000 1.508 1140 E CA 0.488 56.899 56.400 0.017 0.000 1.774 1140 E CB -0.102 29.605 29.700 0.013 0.000 1.460 1140 E HN 0.537 nan 8.360 nan 0.000 0.449 1141 A N 0.550 123.396 122.820 0.045 0.000 1.535 1141 A HA 0.015 4.335 4.320 -0.000 0.000 0.215 1141 A C 1.446 179.125 177.584 0.158 0.000 1.813 1141 A CA 0.115 52.199 52.037 0.079 0.000 1.373 1141 A CB -0.360 18.688 19.000 0.080 0.000 1.304 1141 A HN 0.388 nan 8.150 nan 0.000 0.391 1142 M N -0.453 119.238 119.600 0.151 0.000 2.722 1142 M HA 0.249 4.729 4.480 -0.000 0.000 0.238 1142 M C 0.688 177.105 176.300 0.194 0.000 1.098 1142 M CA 1.078 56.521 55.300 0.239 0.000 1.062 1142 M CB -0.130 32.499 32.600 0.049 0.000 1.573 1142 M HN 0.158 nan 8.290 nan 0.000 0.531 1143 E N 1.274 121.535 120.200 0.102 0.000 2.285 1143 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 1143 E C 1.840 178.447 176.600 0.012 0.000 0.997 1143 E CA 0.683 57.115 56.400 0.054 0.000 0.845 1143 E CB -0.043 29.677 29.700 0.033 0.000 0.782 1143 E HN 0.479 nan 8.360 nan 0.000 0.491 1144 R N -0.329 120.123 120.500 -0.081 0.000 2.189 1144 R HA -0.003 4.337 4.340 -0.000 0.000 0.218 1144 R C 0.436 176.472 176.300 -0.439 0.000 1.074 1144 R CA 0.414 56.321 56.100 -0.321 0.000 0.991 1144 R CB -0.239 29.738 30.300 -0.539 0.000 0.883 1144 R HN -0.008 nan 8.270 nan 0.000 0.457 1145 F N -0.149 119.815 119.950 0.022 0.000 2.640 1145 F HA 0.475 5.002 4.527 -0.000 0.000 0.331 1145 F C 0.496 176.321 175.800 0.040 0.000 1.200 1145 F CA -0.208 57.810 58.000 0.031 0.000 1.278 1145 F CB 0.865 39.883 39.000 0.031 0.000 1.571 1145 F HN -0.074 nan 8.300 nan 0.000 0.576 1146 G N 0.015 108.883 108.800 0.113 0.000 2.193 1146 G HA2 0.307 4.267 3.960 -0.000 0.000 0.305 1146 G HA3 0.307 4.267 3.960 -0.000 0.000 0.305 1146 G C -1.318 173.621 174.900 0.064 0.000 1.427 1146 G CA -0.644 44.518 45.100 0.103 0.000 1.137 1146 G HN 0.189 nan 8.290 nan 0.000 0.576 1147 S N 0.477 116.213 115.700 0.061 0.000 2.681 1147 S HA 0.432 4.902 4.470 -0.000 0.000 0.270 1147 S C 2.012 176.643 174.600 0.052 0.000 1.209 1147 S CA -0.675 57.551 58.200 0.044 0.000 0.988 1147 S CB 0.776 63.998 63.200 0.036 0.000 1.006 1147 S HN 0.553 nan 8.310 nan 0.000 0.558 1148 R N 1.710 122.234 120.500 0.040 0.000 2.234 1148 R HA -0.254 4.086 4.340 -0.000 0.000 0.262 1148 R C 1.433 177.762 176.300 0.049 0.000 1.150 1148 R CA 2.574 58.698 56.100 0.039 0.000 0.981 1148 R CB -1.604 28.708 30.300 0.020 0.000 0.899 1148 R HN 0.867 nan 8.270 nan 0.000 0.458 1149 N N -1.469 117.261 118.700 0.050 0.000 2.398 1149 N HA 0.059 4.799 4.740 -0.000 0.000 0.188 1149 N C 0.787 176.343 175.510 0.076 0.000 1.122 1149 N CA 0.776 53.859 53.050 0.055 0.000 0.866 1149 N CB 0.515 39.030 38.487 0.046 0.000 0.970 1149 N HN 0.302 nan 8.380 nan 0.000 0.462 1150 G N 0.037 108.888 108.800 0.084 0.000 2.165 1150 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.226 1150 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.226 1150 G C -0.462 174.494 174.900 0.093 0.000 1.035 1150 G CA -0.072 45.083 45.100 0.092 0.000 0.744 1150 G HN 0.533 nan 8.290 nan 0.000 0.501 1151 K N 1.566 122.019 120.400 0.089 0.000 2.339 1151 K HA 0.535 4.855 4.320 -0.000 0.000 0.264 1151 K C 1.105 177.768 176.600 0.105 0.000 0.986 1151 K CA 0.013 56.357 56.287 0.096 0.000 0.866 1151 K CB 0.640 33.188 32.500 0.080 0.000 1.103 1151 K HN 0.338 nan 8.250 nan 0.000 0.441 1152 T N 0.806 115.437 114.554 0.129 0.000 2.937 1152 T HA -0.004 4.346 4.350 -0.000 0.000 0.316 1152 T C 0.963 175.759 174.700 0.160 0.000 1.079 1152 T CA -0.270 61.930 62.100 0.165 0.000 1.131 1152 T CB 1.104 70.073 68.868 0.169 0.000 1.000 1152 T HN 0.484 nan 8.240 nan 0.000 0.549 1153 S N 2.366 118.200 115.700 0.222 0.000 2.446 1153 S HA 0.121 4.591 4.470 -0.000 0.000 0.225 1153 S C 0.730 175.457 174.600 0.211 0.000 1.016 1153 S CA 0.469 58.792 58.200 0.205 0.000 0.943 1153 S CB -0.091 63.244 63.200 0.226 0.000 0.786 1153 S HN 0.719 nan 8.310 nan 0.000 0.508 1154 K N 0.443 120.982 120.400 0.231 0.000 2.430 1154 K HA 0.394 4.714 4.320 -0.000 0.000 0.268 1154 K C -1.106 175.512 176.600 0.030 0.000 1.043 1154 K CA -0.870 55.468 56.287 0.085 0.000 0.899 1154 K CB 1.470 33.961 32.500 -0.014 0.000 1.472 1154 K HN -0.148 nan 8.250 nan 0.000 0.451 1155 K N 1.973 122.363 120.400 -0.016 0.000 2.297 1155 K HA 0.199 4.519 4.320 -0.000 0.000 0.286 1155 K C -0.628 175.955 176.600 -0.028 0.000 1.053 1155 K CA -0.335 55.954 56.287 0.003 0.000 0.940 1155 K CB 0.395 32.897 32.500 0.004 0.000 1.019 1155 K HN 0.352 nan 8.250 nan 0.000 0.475 1156 I N 4.818 125.419 120.570 0.051 0.000 2.328 1156 I HA 0.195 4.365 4.170 -0.000 0.000 0.287 1156 I C -0.203 176.029 176.117 0.192 0.000 1.012 1156 I CA -0.402 60.944 61.300 0.077 0.000 1.195 1156 I CB 0.735 38.806 38.000 0.120 0.000 1.350 1156 I HN 0.613 nan 8.210 nan 0.000 0.464 1157 T N 6.399 121.037 114.554 0.139 0.000 2.912 1157 T HA 0.591 4.941 4.350 -0.000 0.000 0.288 1157 T C 0.453 175.255 174.700 0.169 0.000 1.030 1157 T CA -0.494 61.698 62.100 0.153 0.000 1.020 1157 T CB 2.331 71.242 68.868 0.072 0.000 1.056 1157 T HN 0.262 nan 8.240 nan 0.000 0.480 1158 I N 2.732 123.386 120.570 0.140 0.000 2.241 1158 I HA 0.207 4.377 4.170 -0.000 0.000 0.294 1158 I C 1.637 177.793 176.117 0.064 0.000 1.145 1158 I CA -0.458 60.890 61.300 0.080 0.000 1.261 1158 I CB 0.386 38.313 38.000 -0.122 0.000 1.475 1158 I HN 0.872 nan 8.210 nan 0.000 0.533 1159 A N 4.200 127.073 122.820 0.087 0.000 1.948 1159 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 1159 A C 0.860 178.489 177.584 0.076 0.000 1.177 1159 A CA 1.648 53.729 52.037 0.073 0.000 0.636 1159 A CB -0.111 18.934 19.000 0.075 0.000 0.815 1159 A HN 0.652 nan 8.150 nan 0.000 0.449 1160 D N -3.541 116.924 120.400 0.109 0.000 2.623 1160 D HA 0.514 5.154 4.640 -0.000 0.000 0.241 1160 D C -1.333 175.047 176.300 0.133 0.000 1.241 1160 D CA 0.373 54.444 54.000 0.119 0.000 0.788 1160 D CB 1.885 42.791 40.800 0.177 0.000 1.413 1160 D HN 0.591 nan 8.370 nan 0.000 0.429 1161 C N 0.072 119.373 119.300 0.002 0.000 3.292 1161 C HA 1.076 5.536 4.460 -0.000 0.000 0.338 1161 C C -0.003 174.659 174.990 -0.546 0.000 1.323 1161 C CA -0.132 58.748 59.018 -0.231 0.000 1.232 1161 C CB 1.162 28.974 27.740 0.119 0.000 1.517 1161 C HN 0.869 nan 8.230 nan 0.000 0.470 1162 G N 0.240 108.434 108.800 -1.011 0.000 2.315 1162 G HA2 0.490 4.450 3.960 -0.000 0.000 0.294 1162 G HA3 0.490 4.450 3.960 -0.000 0.000 0.294 1162 G C -2.368 172.291 174.900 -0.403 0.000 1.300 1162 G CA -0.383 44.379 45.100 -0.564 0.000 0.843 1162 G HN 1.148 nan 8.290 nan 0.000 0.527 1163 Q N -0.605 119.167 119.800 -0.047 0.000 2.256 1163 Q HA 0.662 5.002 4.340 -0.000 0.000 0.257 1163 Q C 0.041 176.161 176.000 0.200 0.000 0.936 1163 Q CA -0.709 55.148 55.803 0.091 0.000 0.903 1163 Q CB 1.381 30.144 28.738 0.042 0.000 1.263 1163 Q HN 0.441 nan 8.270 nan 0.000 0.440 1164 L N 2.116 123.468 121.223 0.214 0.000 2.638 1164 L HA 0.430 4.770 4.340 -0.000 0.000 0.232 1164 L C 0.468 177.383 176.870 0.074 0.000 1.099 1164 L CA 0.191 55.121 54.840 0.150 0.000 0.883 1164 L CB 0.565 42.699 42.059 0.124 0.000 1.136 1164 L HN 0.733 nan 8.230 nan 0.000 0.492 1165 E N 0.000 120.238 120.200 0.063 0.000 2.725 1165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1165 E CA 0.000 56.422 56.400 0.036 0.000 0.976 1165 E CB 0.000 29.715 29.700 0.025 0.000 0.812 1165 E HN 0.000 nan 8.360 nan 0.000 0.440