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 1awr_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 0.000 176.116 176.094 0.037 0.000 1.182 1002 V CA 0.000 62.318 62.300 0.031 0.000 1.235 1002 V CB 0.000 31.843 31.823 0.033 0.000 1.184 1003 N N 3.632 122.360 118.700 0.047 0.000 2.357 1003 N HA 0.354 5.096 4.740 0.004 0.000 0.257 1003 N C -2.554 172.972 175.510 0.027 0.000 1.250 1003 N CA -0.248 52.831 53.050 0.048 0.000 0.862 1003 N CB 0.305 38.835 38.487 0.072 0.000 1.066 1003 N HN 0.482 nan 8.380 nan 0.000 0.468 1004 P HA 0.163 nan 4.420 nan 0.000 0.271 1004 P C -0.654 176.655 177.300 0.014 0.000 1.218 1004 P CA 0.045 63.162 63.100 0.028 0.000 0.780 1004 P CB 0.659 32.386 31.700 0.045 0.000 0.901 1005 T N 1.643 116.220 114.554 0.039 0.000 2.847 1005 T HA 0.478 4.831 4.350 0.004 0.000 0.291 1005 T C -0.091 174.676 174.700 0.111 0.000 0.998 1005 T CA -0.461 61.669 62.100 0.050 0.000 0.967 1005 T CB 0.553 69.444 68.868 0.038 0.000 0.954 1005 T HN 0.250 nan 8.240 nan 0.000 0.441 1006 V N 1.256 121.259 119.914 0.148 0.000 3.204 1006 V HA 1.042 5.165 4.120 0.004 0.000 0.316 1006 V C -0.938 175.300 176.094 0.241 0.000 1.160 1006 V CA -1.295 61.112 62.300 0.178 0.000 1.044 1006 V CB 1.684 33.624 31.823 0.195 0.000 1.136 1006 V HN 0.802 nan 8.190 nan 0.000 0.455 1007 F N -1.686 118.339 119.950 0.126 0.000 2.711 1007 F HA 0.909 5.440 4.527 0.006 0.000 0.313 1007 F C -2.018 173.980 175.800 0.329 0.000 1.141 1007 F CA -1.434 56.576 58.000 0.016 0.000 0.941 1007 F CB 1.665 40.658 39.000 -0.012 0.000 1.349 1007 F HN 0.447 nan 8.300 nan 0.000 0.464 1008 F N 1.246 121.430 119.950 0.391 0.000 2.557 1008 F HA 0.345 4.877 4.527 0.008 0.000 0.316 1008 F C -0.795 175.205 175.800 0.333 0.000 1.141 1008 F CA -1.514 56.685 58.000 0.333 0.000 0.922 1008 F CB 1.739 40.971 39.000 0.387 0.000 1.194 1008 F HN 0.463 nan 8.300 nan 0.000 0.443 1009 D N 4.572 125.275 120.400 0.504 0.000 2.380 1009 D HA 0.242 4.884 4.640 0.004 0.000 0.230 1009 D C 0.250 176.683 176.300 0.221 0.000 1.154 1009 D CA -0.038 54.147 54.000 0.308 0.000 0.859 1009 D CB 1.218 42.181 40.800 0.271 0.000 1.045 1009 D HN 0.103 nan 8.370 nan 0.000 0.495 1010 I N 1.737 122.413 120.570 0.176 0.000 2.519 1010 I HA 0.363 4.536 4.170 0.004 0.000 0.287 1010 I C 0.678 176.828 176.117 0.056 0.000 1.047 1010 I CA -0.694 60.678 61.300 0.119 0.000 1.381 1010 I CB 0.817 38.858 38.000 0.068 0.000 1.417 1010 I HN 0.237 nan 8.210 nan 0.000 0.540 1011 A N 6.146 128.990 122.820 0.040 0.000 2.422 1011 A HA 0.704 5.027 4.320 0.004 0.000 0.302 1011 A C -1.028 176.529 177.584 -0.046 0.000 1.041 1011 A CA -0.494 51.544 52.037 0.000 0.000 0.708 1011 A CB 1.651 20.664 19.000 0.022 0.000 1.257 1011 A HN 0.361 nan 8.150 nan 0.000 0.414 1012 V N 2.957 122.807 119.914 -0.107 0.000 2.293 1012 V HA 0.358 4.480 4.120 0.004 0.000 0.275 1012 V C -0.462 175.554 176.094 -0.129 0.000 1.021 1012 V CA -0.253 61.926 62.300 -0.201 0.000 0.815 1012 V CB 0.410 31.979 31.823 -0.422 0.000 1.025 1012 V HN 0.982 nan 8.190 nan 0.000 0.448 1013 D N 4.446 124.801 120.400 -0.075 0.000 2.746 1013 D HA -0.185 4.458 4.640 0.004 0.000 0.236 1013 D C 1.346 177.634 176.300 -0.019 0.000 1.129 1013 D CA 1.672 55.652 54.000 -0.033 0.000 0.691 1013 D CB -1.123 39.658 40.800 -0.031 0.000 1.077 1013 D HN 1.229 nan 8.370 nan 0.000 0.432 1014 G N 0.107 108.900 108.800 -0.012 0.000 2.320 1014 G HA2 -0.376 3.586 3.960 0.004 0.000 0.242 1014 G HA3 -0.376 3.586 3.960 0.004 0.000 0.242 1014 G C 0.205 175.102 174.900 -0.005 0.000 1.033 1014 G CA 0.591 45.690 45.100 -0.001 0.000 0.620 1014 G HN 0.599 nan 8.290 nan 0.000 0.517 1015 E N 3.012 123.200 120.200 -0.019 0.000 2.290 1015 E HA 0.423 4.776 4.350 0.004 0.000 0.277 1015 E C -1.891 174.694 176.600 -0.024 0.000 1.035 1015 E CA -1.890 54.498 56.400 -0.019 0.000 0.873 1015 E CB 1.012 30.697 29.700 -0.025 0.000 1.029 1015 E HN 0.280 nan 8.360 nan 0.000 0.419 1016 P HA -0.083 nan 4.420 nan 0.000 0.268 1016 P C -0.235 177.056 177.300 -0.015 0.000 1.205 1016 P CA -0.001 63.097 63.100 -0.002 0.000 0.771 1016 P CB 1.283 32.988 31.700 0.009 0.000 0.858 1017 L N 2.982 124.197 121.223 -0.014 0.000 2.453 1017 L HA 0.567 4.909 4.340 0.004 0.000 0.190 1017 L C 0.823 177.689 176.870 -0.008 0.000 1.093 1017 L CA 1.752 56.579 54.840 -0.023 0.000 0.834 1017 L CB -0.431 41.602 42.059 -0.043 0.000 1.090 1017 L HN 0.722 nan 8.230 nan 0.000 0.489 1018 G N -0.684 108.119 108.800 0.004 0.000 2.325 1018 G HA2 0.259 4.222 3.960 0.004 0.000 0.297 1018 G HA3 0.259 4.222 3.960 0.004 0.000 0.297 1018 G C -1.668 173.243 174.900 0.019 0.000 1.448 1018 G CA -0.735 44.364 45.100 -0.001 0.000 0.838 1018 G HN 0.220 nan 8.290 nan 0.000 0.579 1019 R N -0.776 119.721 120.500 -0.005 0.000 2.457 1019 R HA 0.721 5.063 4.340 0.004 0.000 0.284 1019 R C -1.118 175.157 176.300 -0.041 0.000 1.024 1019 R CA -0.616 55.492 56.100 0.012 0.000 1.025 1019 R CB 1.695 31.949 30.300 -0.077 0.000 1.063 1019 R HN 0.809 nan 8.270 nan 0.000 0.493 1020 V N 4.120 124.009 119.914 -0.041 0.000 2.524 1020 V HA 0.404 4.527 4.120 0.004 0.000 0.297 1020 V C -1.030 174.748 176.094 -0.526 0.000 1.035 1020 V CA -0.331 61.805 62.300 -0.274 0.000 0.867 1020 V CB 1.902 33.559 31.823 -0.277 0.000 1.004 1020 V HN 1.001 nan 8.190 nan 0.000 0.426 1021 S N 6.400 121.782 115.700 -0.531 0.000 2.608 1021 S HA 0.882 5.355 4.470 0.004 0.000 0.291 1021 S C -0.935 173.198 174.600 -0.779 0.000 1.146 1021 S CA -0.548 57.361 58.200 -0.485 0.000 1.043 1021 S CB 1.630 64.724 63.200 -0.177 0.000 1.037 1021 S HN 0.561 nan 8.310 nan 0.000 0.520 1022 F N -0.114 119.729 119.950 -0.178 0.000 2.576 1022 F HA 0.520 5.049 4.527 0.004 0.000 0.313 1022 F C 0.148 175.775 175.800 -0.289 0.000 1.078 1022 F CA -0.892 56.925 58.000 -0.306 0.000 0.921 1022 F CB 1.819 40.531 39.000 -0.480 0.000 1.232 1022 F HN 0.727 nan 8.300 nan 0.000 0.459 1023 E N 3.274 123.358 120.200 -0.193 0.000 2.156 1023 E HA 0.499 4.852 4.350 0.004 0.000 0.279 1023 E C -1.524 174.729 176.600 -0.577 0.000 0.965 1023 E CA -0.472 55.756 56.400 -0.287 0.000 0.789 1023 E CB 0.934 30.476 29.700 -0.264 0.000 1.098 1023 E HN 0.622 nan 8.360 nan 0.000 0.397 1024 L N 5.046 126.038 121.223 -0.385 0.000 2.275 1024 L HA 0.308 4.651 4.340 0.004 0.000 0.288 1024 L C -0.354 176.373 176.870 -0.238 0.000 1.046 1024 L CA -0.863 53.748 54.840 -0.381 0.000 0.805 1024 L CB 0.610 42.623 42.059 -0.077 0.000 1.193 1024 L HN 0.665 nan 8.230 nan 0.000 0.426 1025 F N 2.176 122.115 119.950 -0.019 0.000 2.705 1025 F HA 0.155 4.685 4.527 0.005 0.000 0.355 1025 F C 1.570 177.399 175.800 0.048 0.000 1.172 1025 F CA -0.434 57.569 58.000 0.005 0.000 1.332 1025 F CB -0.621 38.369 39.000 -0.017 0.000 1.621 1025 F HN 0.599 nan 8.300 nan 0.000 0.605 1026 A N 0.374 123.305 122.820 0.185 0.000 2.178 1026 A HA -0.196 4.126 4.320 0.004 0.000 0.218 1026 A C 2.063 179.715 177.584 0.114 0.000 1.157 1026 A CA 1.631 53.750 52.037 0.137 0.000 0.689 1026 A CB -0.547 18.511 19.000 0.097 0.000 0.787 1026 A HN 0.540 nan 8.150 nan 0.000 0.465 1027 D N -1.493 118.982 120.400 0.126 0.000 2.349 1027 D HA -0.033 4.610 4.640 0.004 0.000 0.224 1027 D C 1.203 177.538 176.300 0.058 0.000 1.029 1027 D CA 0.647 54.695 54.000 0.080 0.000 0.879 1027 D CB 0.087 40.929 40.800 0.070 0.000 0.906 1027 D HN 0.286 nan 8.370 nan 0.000 0.528 1028 K N -0.255 120.195 120.400 0.084 0.000 2.485 1028 K HA 0.191 4.514 4.320 0.004 0.000 0.200 1028 K C 0.279 176.920 176.600 0.067 0.000 1.344 1028 K CA 0.352 56.668 56.287 0.047 0.000 0.948 1028 K CB 1.509 34.012 32.500 0.004 0.000 1.454 1028 K HN 0.009 nan 8.250 nan 0.000 0.502 1029 V N 3.825 123.814 119.914 0.126 0.000 2.313 1029 V HA 0.196 4.319 4.120 0.004 0.000 0.262 1029 V C -2.224 173.947 176.094 0.130 0.000 1.011 1029 V CA -1.304 61.068 62.300 0.119 0.000 0.858 1029 V CB 1.289 33.203 31.823 0.152 0.000 1.104 1029 V HN -0.069 nan 8.190 nan 0.000 0.456 1030 P HA -0.160 nan 4.420 nan 0.000 0.213 1030 P C 1.765 179.104 177.300 0.064 0.000 1.170 1030 P CA 1.366 64.509 63.100 0.072 0.000 0.898 1030 P CB 0.393 32.116 31.700 0.038 0.000 0.787 1031 K N -0.889 119.524 120.400 0.022 0.000 2.057 1031 K HA -0.111 4.212 4.320 0.004 0.000 0.207 1031 K C 1.802 178.421 176.600 0.032 0.000 1.049 1031 K CA 1.876 58.142 56.287 -0.035 0.000 0.931 1031 K CB -0.515 31.860 32.500 -0.209 0.000 0.714 1031 K HN 0.083 nan 8.250 nan 0.000 0.440 1032 T N 0.539 115.161 114.554 0.113 0.000 2.777 1032 T HA -0.075 4.277 4.350 0.004 0.000 0.266 1032 T C 1.858 176.549 174.700 -0.014 0.000 1.040 1032 T CA 1.159 63.323 62.100 0.107 0.000 1.141 1032 T CB -0.197 68.679 68.868 0.014 0.000 0.868 1032 T HN 0.358 nan 8.240 nan 0.000 0.444 1033 A N 1.710 124.619 122.820 0.148 0.000 1.873 1033 A HA -0.090 4.232 4.320 0.004 0.000 0.215 1033 A C 2.245 179.949 177.584 0.200 0.000 1.186 1033 A CA 1.859 54.056 52.037 0.267 0.000 0.616 1033 A CB -0.661 18.471 19.000 0.219 0.000 0.823 1033 A HN 0.436 nan 8.150 nan 0.000 0.442 1034 E N 0.726 121.002 120.200 0.128 0.000 2.118 1034 E HA -0.230 4.122 4.350 0.004 0.000 0.195 1034 E C 1.748 178.362 176.600 0.023 0.000 0.992 1034 E CA 1.833 58.282 56.400 0.082 0.000 0.804 1034 E CB -0.489 29.261 29.700 0.084 0.000 0.741 1034 E HN 0.665 nan 8.360 nan 0.000 0.458 1035 N N -0.946 117.760 118.700 0.009 0.000 2.058 1035 N HA -0.182 4.561 4.740 0.004 0.000 0.191 1035 N C 1.668 177.177 175.510 -0.001 0.000 1.037 1035 N CA 1.638 54.616 53.050 -0.120 0.000 0.848 1035 N CB -0.582 37.843 38.487 -0.103 0.000 1.021 1035 N HN 0.249 nan 8.380 nan 0.000 0.422 1036 F N 1.400 121.374 119.950 0.040 0.000 2.126 1036 F HA -0.077 4.455 4.527 0.008 0.000 0.299 1036 F C 2.599 178.460 175.800 0.101 0.000 1.096 1036 F CA 1.378 59.484 58.000 0.177 0.000 1.255 1036 F CB -0.245 38.969 39.000 0.357 0.000 0.997 1036 F HN 0.043 nan 8.300 nan 0.000 0.479 1037 R N 0.225 120.858 120.500 0.221 0.000 2.092 1037 R HA -0.110 4.232 4.340 0.004 0.000 0.231 1037 R C 2.227 178.484 176.300 -0.070 0.000 1.119 1037 R CA 1.227 57.384 56.100 0.096 0.000 0.970 1037 R CB -0.554 29.808 30.300 0.103 0.000 0.864 1037 R HN 0.367 nan 8.270 nan 0.000 0.440 1038 A N 0.859 123.601 122.820 -0.131 0.000 1.968 1038 A HA -0.021 4.302 4.320 0.004 0.000 0.217 1038 A C 2.125 179.487 177.584 -0.370 0.000 1.169 1038 A CA 0.739 52.631 52.037 -0.241 0.000 0.638 1038 A CB -0.232 18.603 19.000 -0.275 0.000 0.812 1038 A HN 0.306 nan 8.150 nan 0.000 0.446 1039 L N -0.904 120.069 121.223 -0.417 0.000 2.313 1039 L HA -0.018 4.324 4.340 0.004 0.000 0.214 1039 L C 2.468 178.948 176.870 -0.649 0.000 1.119 1039 L CA 0.935 55.377 54.840 -0.664 0.000 0.809 1039 L CB -0.269 41.254 42.059 -0.893 0.000 0.933 1039 L HN 0.261 nan 8.230 nan 0.000 0.449 1040 S N -0.605 114.873 115.700 -0.371 0.000 2.425 1040 S HA -0.101 4.372 4.470 0.004 0.000 0.225 1040 S C 2.078 176.585 174.600 -0.155 0.000 1.024 1040 S CA 1.552 59.691 58.200 -0.101 0.000 0.951 1040 S CB -0.034 63.162 63.200 -0.007 0.000 0.796 1040 S HN 0.612 nan 8.310 nan 0.000 0.498 1041 T N -1.579 112.855 114.554 -0.200 0.000 3.054 1041 T HA 0.301 4.653 4.350 0.004 0.000 0.259 1041 T C 1.497 176.061 174.700 -0.227 0.000 1.092 1041 T CA 0.925 62.914 62.100 -0.185 0.000 1.121 1041 T CB -0.217 68.561 68.868 -0.148 0.000 0.912 1041 T HN 0.504 nan 8.240 nan 0.000 0.489 1042 G N 2.526 111.132 108.800 -0.323 0.000 2.198 1042 G HA2 -0.313 3.649 3.960 0.004 0.000 0.257 1042 G HA3 -0.313 3.649 3.960 0.004 0.000 0.257 1042 G C 0.540 175.221 174.900 -0.366 0.000 1.042 1042 G CA 0.601 45.463 45.100 -0.397 0.000 0.791 1042 G HN 0.828 nan 8.290 nan 0.000 0.502 1043 E N -0.558 119.440 120.200 -0.336 0.000 2.204 1043 E HA -0.052 4.300 4.350 0.004 0.000 0.194 1043 E C 1.933 178.351 176.600 -0.303 0.000 0.989 1043 E CA 0.920 57.161 56.400 -0.265 0.000 0.824 1043 E CB -0.093 29.485 29.700 -0.203 0.000 0.756 1043 E HN 0.322 nan 8.360 nan 0.000 0.477 1044 K N 0.063 120.174 120.400 -0.481 0.000 2.365 1044 K HA 0.067 4.389 4.320 0.004 0.000 0.197 1044 K C 1.227 177.557 176.600 -0.451 0.000 1.042 1044 K CA 0.888 56.868 56.287 -0.513 0.000 0.987 1044 K CB 0.755 32.774 32.500 -0.802 0.000 0.779 1044 K HN 0.413 nan 8.250 nan 0.000 0.484 1045 G N 1.175 109.688 108.800 -0.479 0.000 2.148 1045 G HA2 -0.162 3.800 3.960 0.004 0.000 0.157 1045 G HA3 -0.162 3.800 3.960 0.004 0.000 0.157 1045 G C -0.132 174.734 174.900 -0.058 0.000 1.012 1045 G CA -0.063 44.930 45.100 -0.179 0.000 0.677 1045 G HN 0.244 nan 8.290 nan 0.000 0.506 1046 F N -2.661 117.094 119.950 -0.325 0.000 2.770 1046 F HA 0.822 5.350 4.527 0.002 0.000 0.313 1046 F C 0.367 175.712 175.800 -0.758 0.000 1.154 1046 F CA -0.675 57.002 58.000 -0.538 0.000 0.923 1046 F CB 0.661 39.322 39.000 -0.566 0.000 1.301 1046 F HN 1.243 nan 8.300 nan 0.000 0.449 1047 G N -0.116 108.096 108.800 -0.980 0.000 2.367 1047 G HA2 0.217 4.180 3.960 0.004 0.000 0.272 1047 G HA3 0.217 4.180 3.960 0.004 0.000 0.272 1047 G C -1.277 173.254 174.900 -0.615 0.000 1.271 1047 G CA -0.367 44.160 45.100 -0.955 0.000 0.893 1047 G HN 0.654 nan 8.290 nan 0.000 0.485 1048 Y N 0.659 120.836 120.300 -0.205 0.000 2.395 1048 Y HA 0.205 4.758 4.550 0.004 0.000 0.293 1048 Y C 1.956 177.763 175.900 -0.155 0.000 1.123 1048 Y CA 0.771 58.794 58.100 -0.129 0.000 1.227 1048 Y CB -0.107 38.201 38.460 -0.253 0.000 1.012 1048 Y HN 0.418 nan 8.280 nan 0.000 0.552 1049 K N 0.679 121.055 120.400 -0.041 0.000 2.440 1049 K HA 0.158 4.481 4.320 0.004 0.000 0.275 1049 K C 1.162 177.773 176.600 0.018 0.000 1.082 1049 K CA 1.212 57.480 56.287 -0.032 0.000 1.135 1049 K CB -0.422 32.045 32.500 -0.055 0.000 0.864 1049 K HN 0.530 nan 8.250 nan 0.000 0.479 1050 G N 2.258 111.085 108.800 0.045 0.000 2.284 1050 G HA2 -0.338 3.625 3.960 0.004 0.000 0.230 1050 G HA3 -0.338 3.625 3.960 0.004 0.000 0.230 1050 G C 0.143 175.138 174.900 0.157 0.000 1.021 1050 G CA 0.218 45.369 45.100 0.085 0.000 0.619 1050 G HN 0.972 nan 8.290 nan 0.000 0.510 1051 S N 0.269 116.088 115.700 0.199 0.000 2.596 1051 S HA 0.547 5.020 4.470 0.004 0.000 0.260 1051 S C 0.946 175.660 174.600 0.190 0.000 1.336 1051 S CA 0.484 58.853 58.200 0.281 0.000 0.993 1051 S CB 1.163 64.493 63.200 0.215 0.000 0.923 1051 S HN 1.924 nan 8.310 nan 0.000 0.567 1052 C N -0.355 119.077 119.300 0.220 0.000 2.871 1052 C HA 0.839 5.302 4.460 0.004 0.000 0.351 1052 C C -0.616 174.398 174.990 0.040 0.000 1.338 1052 C CA -1.259 57.874 59.018 0.192 0.000 1.686 1052 C CB -0.208 27.666 27.740 0.224 0.000 2.135 1052 C HN 0.741 nan 8.230 nan 0.000 0.476 1053 F N 1.980 121.984 119.950 0.089 0.000 2.329 1053 F HA 0.339 4.870 4.527 0.006 0.000 0.362 1053 F C 2.016 177.811 175.800 -0.007 0.000 1.113 1053 F CA -0.370 57.625 58.000 -0.009 0.000 1.212 1053 F CB 0.003 39.014 39.000 0.017 0.000 1.509 1053 F HN 0.769 nan 8.300 nan 0.000 0.546 1054 H N 1.178 120.287 119.070 0.065 0.000 2.491 1054 H HA 0.037 4.597 4.556 0.006 0.000 0.290 1054 H C 0.500 175.875 175.328 0.077 0.000 1.050 1054 H CA 0.499 56.589 56.048 0.070 0.000 1.309 1054 H CB 0.297 30.076 29.762 0.029 0.000 1.392 1054 H HN 0.393 nan 8.280 nan 0.000 0.554 1055 R N 0.803 121.098 120.500 -0.341 0.000 2.435 1055 R HA 0.512 4.854 4.340 0.004 0.000 0.308 1055 R C -1.554 174.713 176.300 -0.055 0.000 0.975 1055 R CA -0.398 55.610 56.100 -0.154 0.000 0.867 1055 R CB 0.918 31.084 30.300 -0.224 0.000 1.171 1055 R HN 0.111 nan 8.270 nan 0.000 0.470 1056 I N 6.448 127.045 120.570 0.046 0.000 2.468 1056 I HA 0.369 4.542 4.170 0.004 0.000 0.285 1056 I C -0.498 175.675 176.117 0.093 0.000 1.039 1056 I CA -0.690 60.658 61.300 0.081 0.000 1.074 1056 I CB 2.131 40.199 38.000 0.114 0.000 1.228 1056 I HN 0.503 nan 8.210 nan 0.000 0.436 1057 I N 7.893 128.532 120.570 0.115 0.000 2.390 1057 I HA 0.324 4.497 4.170 0.004 0.000 0.283 1057 I C -2.384 173.839 176.117 0.177 0.000 1.016 1057 I CA -2.064 59.336 61.300 0.167 0.000 1.151 1057 I CB 1.648 39.821 38.000 0.289 0.000 1.293 1057 I HN 0.163 nan 8.210 nan 0.000 0.458 1058 P HA -0.004 nan 4.420 nan 0.000 0.260 1058 P C 0.948 178.335 177.300 0.146 0.000 1.172 1058 P CA 0.931 64.097 63.100 0.111 0.000 0.760 1058 P CB 0.513 32.253 31.700 0.066 0.000 0.773 1059 G N 1.851 110.743 108.800 0.153 0.000 2.179 1059 G HA2 -0.344 3.619 3.960 0.004 0.000 0.260 1059 G HA3 -0.344 3.619 3.960 0.004 0.000 0.260 1059 G C 0.354 175.437 174.900 0.305 0.000 0.977 1059 G CA 0.231 45.439 45.100 0.181 0.000 0.641 1059 G HN 0.505 nan 8.290 nan 0.000 0.533 1060 F N 0.768 120.792 119.950 0.123 0.000 2.373 1060 F HA 0.750 5.280 4.527 0.005 0.000 0.253 1060 F C 0.760 176.651 175.800 0.151 0.000 0.954 1060 F CA 1.515 59.612 58.000 0.162 0.000 1.136 1060 F CB 0.100 39.192 39.000 0.153 0.000 1.342 1060 F HN 0.449 nan 8.300 nan 0.000 0.701 1061 M N -0.704 118.805 119.600 -0.152 0.000 3.084 1061 M HA 0.493 4.975 4.480 0.004 0.000 0.273 1061 M C -1.896 174.383 176.300 -0.036 0.000 1.242 1061 M CA -1.132 54.057 55.300 -0.184 0.000 0.819 1061 M CB 1.882 34.241 32.600 -0.400 0.000 1.625 1061 M HN -0.065 nan 8.290 nan 0.000 0.493 1062 C N 1.488 120.838 119.300 0.083 0.000 2.344 1062 C HA 0.745 5.208 4.460 0.004 0.000 0.326 1062 C C -0.787 174.379 174.990 0.293 0.000 1.201 1062 C CA -0.398 58.737 59.018 0.195 0.000 1.410 1062 C CB 0.797 28.633 27.740 0.159 0.000 2.070 1062 C HN 0.837 nan 8.230 nan 0.000 0.445 1063 Q N 2.225 122.060 119.800 0.058 0.000 2.282 1063 Q HA 0.704 5.046 4.340 0.004 0.000 0.260 1063 Q C -0.006 175.614 176.000 -0.634 0.000 0.964 1063 Q CA -0.049 55.603 55.803 -0.251 0.000 0.880 1063 Q CB 1.707 30.267 28.738 -0.298 0.000 1.286 1063 Q HN 0.931 nan 8.270 nan 0.000 0.445 1064 G N 0.247 108.368 108.800 -1.132 0.000 2.911 1064 G HA2 0.594 4.556 3.960 0.004 0.000 0.299 1064 G HA3 0.594 4.556 3.960 0.004 0.000 0.299 1064 G C 0.170 174.459 174.900 -1.018 0.000 1.283 1064 G CA -0.192 44.186 45.100 -1.204 0.000 0.805 1064 G HN 1.128 nan 8.290 nan 0.000 0.548 1065 G N -0.778 107.726 108.800 -0.493 0.000 2.213 1065 G HA2 -0.220 3.743 3.960 0.004 0.000 0.236 1065 G HA3 -0.220 3.743 3.960 0.004 0.000 0.236 1065 G C 0.232 175.179 174.900 0.080 0.000 0.991 1065 G CA 0.682 45.874 45.100 0.153 0.000 0.629 1065 G HN 0.887 nan 8.290 nan 0.000 0.517 1066 D N 1.202 121.540 120.400 -0.103 0.000 2.508 1066 D HA 0.396 5.039 4.640 0.004 0.000 0.224 1066 D C 1.563 177.565 176.300 -0.497 0.000 1.171 1066 D CA -0.690 53.118 54.000 -0.320 0.000 1.006 1066 D CB -0.750 39.821 40.800 -0.382 0.000 1.073 1066 D HN 0.358 nan 8.370 nan 0.000 0.513 1067 F N 0.737 120.492 119.950 -0.326 0.000 2.780 1067 F HA 0.109 4.635 4.527 -0.002 0.000 0.299 1067 F C 1.787 177.315 175.800 -0.452 0.000 1.146 1067 F CA 0.436 58.120 58.000 -0.527 0.000 1.428 1067 F CB -0.736 38.173 39.000 -0.151 0.000 1.115 1067 F HN 0.147 nan 8.300 nan 0.000 0.583 1068 T N -1.961 112.426 114.554 -0.278 0.000 3.045 1068 T HA 0.198 4.551 4.350 0.004 0.000 0.239 1068 T C 1.828 176.533 174.700 0.008 0.000 1.008 1068 T CA 0.292 62.367 62.100 -0.042 0.000 1.143 1068 T CB -0.196 68.610 68.868 -0.103 0.000 0.894 1068 T HN 0.262 nan 8.240 nan 0.000 0.451 1069 R N -0.636 119.808 120.500 -0.094 0.000 2.335 1069 R HA 0.339 4.681 4.340 0.004 0.000 0.210 1069 R C 0.111 176.430 176.300 0.032 0.000 0.892 1069 R CA 0.054 56.143 56.100 -0.019 0.000 1.048 1069 R CB -0.150 30.102 30.300 -0.081 0.000 1.067 1069 R HN 0.526 nan 8.270 nan 0.000 0.524 1070 H N -0.233 118.761 119.070 -0.127 0.000 2.845 1070 H HA -0.188 4.368 4.556 -0.000 0.000 0.296 1070 H C 0.278 175.464 175.328 -0.237 0.000 1.116 1070 H CA 1.225 57.195 56.048 -0.131 0.000 1.162 1070 H CB -1.120 28.626 29.762 -0.026 0.000 1.338 1070 H HN 0.456 nan 8.280 nan 0.000 0.370 1071 N N -1.932 116.588 118.700 -0.300 0.000 2.082 1071 N HA 0.203 4.945 4.740 0.004 0.000 0.228 1071 N C 1.269 176.463 175.510 -0.526 0.000 1.341 1071 N CA 0.617 53.471 53.050 -0.326 0.000 0.873 1071 N CB 0.741 39.165 38.487 -0.105 0.000 1.137 1071 N HN 0.430 nan 8.380 nan 0.000 0.505 1072 G N -0.818 107.536 108.800 -0.743 0.000 2.148 1072 G HA2 -0.203 3.760 3.960 0.004 0.000 0.203 1072 G HA3 -0.203 3.760 3.960 0.004 0.000 0.203 1072 G C 0.324 175.132 174.900 -0.154 0.000 0.993 1072 G CA 0.400 45.278 45.100 -0.370 0.000 0.661 1072 G HN 0.331 nan 8.290 nan 0.000 0.518 1073 T N -0.106 114.344 114.554 -0.173 0.000 3.084 1073 T HA 0.574 4.927 4.350 0.004 0.000 0.270 1073 T C 1.054 175.684 174.700 -0.116 0.000 1.008 1073 T CA 1.138 63.175 62.100 -0.105 0.000 0.900 1073 T CB 0.876 69.698 68.868 -0.077 0.000 1.084 1073 T HN 1.282 nan 8.240 nan 0.000 0.538 1074 G N -0.327 108.372 108.800 -0.169 0.000 2.871 1074 G HA2 0.637 4.600 3.960 0.004 0.000 0.282 1074 G HA3 0.637 4.600 3.960 0.004 0.000 0.282 1074 G C -0.336 174.387 174.900 -0.295 0.000 1.212 1074 G CA -0.045 44.937 45.100 -0.196 0.000 0.812 1074 G HN 0.563 nan 8.290 nan 0.000 0.547 1075 G N -0.881 107.655 108.800 -0.439 0.000 2.690 1075 G HA2 0.454 4.417 3.960 0.004 0.000 0.686 1075 G HA3 0.454 4.417 3.960 0.004 0.000 0.686 1075 G C -0.555 174.063 174.900 -0.470 0.000 1.277 1075 G CA 0.248 44.854 45.100 -0.824 0.000 0.799 1075 G HN 1.477 nan 8.290 nan 0.000 0.613 1076 K N -0.998 119.141 120.400 -0.435 0.000 2.512 1076 K HA 0.840 5.162 4.320 0.004 0.000 0.263 1076 K C 0.335 177.030 176.600 0.158 0.000 0.966 1076 K CA -0.330 55.919 56.287 -0.064 0.000 0.851 1076 K CB 1.858 34.311 32.500 -0.078 0.000 1.395 1076 K HN 1.401 nan 8.250 nan 0.000 0.440 1077 S N 0.618 116.433 115.700 0.192 0.000 2.681 1077 S HA 0.219 4.692 4.470 0.004 0.000 0.270 1077 S C 1.481 176.133 174.600 0.087 0.000 1.209 1077 S CA -0.736 57.579 58.200 0.192 0.000 0.988 1077 S CB 0.212 63.614 63.200 0.336 0.000 1.006 1077 S HN 0.825 nan 8.310 nan 0.000 0.558 1078 I N -2.218 118.206 120.570 -0.245 0.000 2.830 1078 I HA 0.022 4.195 4.170 0.004 0.000 0.263 1078 I C 0.744 176.655 176.117 -0.343 0.000 1.230 1078 I CA 0.845 61.971 61.300 -0.290 0.000 1.480 1078 I CB -0.564 37.097 38.000 -0.565 0.000 1.095 1078 I HN 0.567 nan 8.210 nan 0.000 0.455 1079 Y N 2.704 122.998 120.300 -0.010 0.000 2.502 1079 Y HA 0.468 5.022 4.550 0.007 0.000 0.295 1079 Y C 1.624 177.542 175.900 0.030 0.000 1.193 1079 Y CA 0.025 58.108 58.100 -0.029 0.000 1.295 1079 Y CB -0.549 37.839 38.460 -0.118 0.000 1.059 1079 Y HN 0.471 nan 8.280 nan 0.000 0.514 1080 G N -0.599 108.273 108.800 0.120 0.000 2.460 1080 G HA2 -0.203 3.759 3.960 0.004 0.000 0.208 1080 G HA3 -0.203 3.759 3.960 0.004 0.000 0.208 1080 G C 0.664 175.603 174.900 0.064 0.000 1.185 1080 G CA 0.006 45.154 45.100 0.080 0.000 1.262 1080 G HN 0.188 nan 8.290 nan 0.000 0.522 1081 E N 0.689 120.932 120.200 0.072 0.000 2.044 1081 E HA 0.174 4.527 4.350 0.004 0.000 0.209 1081 E C 1.015 177.687 176.600 0.120 0.000 0.917 1081 E CA 0.930 57.362 56.400 0.055 0.000 0.963 1081 E CB -0.090 29.633 29.700 0.038 0.000 0.919 1081 E HN 0.529 nan 8.360 nan 0.000 0.528 1082 K N 0.188 120.674 120.400 0.144 0.000 2.316 1082 K HA 0.332 4.654 4.320 0.004 0.000 0.234 1082 K C -0.791 176.008 176.600 0.332 0.000 1.054 1082 K CA -0.630 55.783 56.287 0.210 0.000 0.879 1082 K CB 1.265 33.817 32.500 0.088 0.000 1.252 1082 K HN 0.257 nan 8.250 nan 0.000 0.471 1083 F N -1.432 118.568 119.950 0.084 0.000 2.631 1083 F HA 0.392 4.920 4.527 0.003 0.000 0.308 1083 F C -0.178 175.629 175.800 0.012 0.000 1.097 1083 F CA -1.188 56.842 58.000 0.051 0.000 0.952 1083 F CB 0.870 39.918 39.000 0.081 0.000 1.307 1083 F HN 0.619 nan 8.300 nan 0.000 0.450 1084 E N 0.739 121.011 120.200 0.120 0.000 2.461 1084 E HA -0.036 4.316 4.350 0.004 0.000 0.263 1084 E C -0.995 175.528 176.600 -0.128 0.000 1.143 1084 E CA 0.052 56.442 56.400 -0.015 0.000 0.994 1084 E CB 0.210 29.924 29.700 0.022 0.000 0.973 1084 E HN 0.647 nan 8.360 nan 0.000 0.457 1085 D N 2.201 122.508 120.400 -0.154 0.000 2.435 1085 D HA 0.004 4.646 4.640 0.004 0.000 0.230 1085 D C 0.959 177.082 176.300 -0.295 0.000 1.215 1085 D CA 0.073 53.906 54.000 -0.280 0.000 0.947 1085 D CB 0.463 41.072 40.800 -0.318 0.000 1.048 1085 D HN 0.639 nan 8.370 nan 0.000 0.512 1086 E N 2.939 123.035 120.200 -0.173 0.000 2.095 1086 E HA -0.309 4.043 4.350 0.004 0.000 0.212 1086 E C 0.113 176.589 176.600 -0.207 0.000 1.044 1086 E CA 1.671 58.002 56.400 -0.115 0.000 0.857 1086 E CB 0.239 29.929 29.700 -0.017 0.000 0.764 1086 E HN 0.647 nan 8.360 nan 0.000 0.462 1087 N N -3.490 115.001 118.700 -0.348 0.000 3.348 1087 N HA 0.111 4.853 4.740 0.004 0.000 0.233 1087 N C -1.463 173.736 175.510 -0.518 0.000 1.440 1087 N CA -0.647 52.184 53.050 -0.365 0.000 0.887 1087 N CB -0.007 38.401 38.487 -0.131 0.000 1.410 1087 N HN -0.048 nan 8.380 nan 0.000 0.502 1088 F N 0.368 120.342 119.950 0.040 0.000 2.928 1088 F HA 0.538 5.067 4.527 0.004 0.000 0.337 1088 F C 0.913 176.734 175.800 0.035 0.000 1.259 1088 F CA -0.771 57.258 58.000 0.049 0.000 1.267 1088 F CB -0.305 38.728 39.000 0.055 0.000 0.986 1088 F HN 0.479 nan 8.300 nan 0.000 0.507 1089 I N -0.516 120.124 120.570 0.117 0.000 2.233 1089 I HA -0.142 4.031 4.170 0.004 0.000 0.243 1089 I C 0.882 177.021 176.117 0.037 0.000 1.093 1089 I CA 0.919 62.257 61.300 0.062 0.000 1.380 1089 I CB -0.042 37.965 38.000 0.012 0.000 1.067 1089 I HN -0.046 nan 8.210 nan 0.000 0.413 1090 L N 2.216 123.454 121.223 0.025 0.000 2.349 1090 L HA 0.225 4.568 4.340 0.004 0.000 0.275 1090 L C -0.131 176.726 176.870 -0.023 0.000 1.115 1090 L CA -0.448 54.369 54.840 -0.037 0.000 0.820 1090 L CB 0.473 42.491 42.059 -0.068 0.000 1.135 1090 L HN 0.034 nan 8.230 nan 0.000 0.445 1091 K N 1.056 121.424 120.400 -0.053 0.000 2.211 1091 K HA 0.383 4.705 4.320 0.004 0.000 0.237 1091 K C -0.614 175.907 176.600 -0.130 0.000 1.002 1091 K CA -0.894 55.383 56.287 -0.018 0.000 0.885 1091 K CB 0.649 33.174 32.500 0.041 0.000 1.136 1091 K HN 0.346 nan 8.250 nan 0.000 0.448 1092 H N 0.579 119.646 119.070 -0.005 0.000 2.882 1092 H HA 0.093 4.651 4.556 0.004 0.000 0.258 1092 H C 0.741 176.047 175.328 -0.036 0.000 1.579 1092 H CA -0.040 55.987 56.048 -0.036 0.000 1.340 1092 H CB -0.326 29.390 29.762 -0.076 0.000 1.645 1092 H HN 0.622 nan 8.280 nan 0.000 0.541 1093 T N -1.115 113.460 114.554 0.034 0.000 3.055 1093 T HA 0.239 4.592 4.350 0.004 0.000 0.265 1093 T C 1.151 175.874 174.700 0.038 0.000 1.111 1093 T CA 0.451 62.569 62.100 0.030 0.000 1.118 1093 T CB 0.321 69.192 68.868 0.005 0.000 0.909 1093 T HN 0.619 nan 8.240 nan 0.000 0.501 1094 G N 0.793 109.618 108.800 0.042 0.000 2.317 1094 G HA2 0.452 4.415 3.960 0.004 0.000 0.293 1094 G HA3 0.452 4.415 3.960 0.004 0.000 0.293 1094 G C -3.385 171.543 174.900 0.047 0.000 1.287 1094 G CA -1.206 43.923 45.100 0.049 0.000 0.850 1094 G HN -0.009 nan 8.290 nan 0.000 0.515 1095 P HA 0.369 nan 4.420 nan 0.000 0.266 1095 P C 1.024 178.339 177.300 0.026 0.000 1.195 1095 P CA 2.056 65.184 63.100 0.048 0.000 0.768 1095 P CB 1.018 32.747 31.700 0.048 0.000 0.838 1096 G N 2.389 111.203 108.800 0.022 0.000 2.254 1096 G HA2 -0.195 3.768 3.960 0.004 0.000 0.225 1096 G HA3 -0.195 3.768 3.960 0.004 0.000 0.225 1096 G C 0.186 175.068 174.900 -0.031 0.000 1.003 1096 G CA -0.530 44.573 45.100 0.006 0.000 0.622 1096 G HN 0.468 nan 8.290 nan 0.000 0.507 1097 I N 1.732 122.272 120.570 -0.050 0.000 2.668 1097 I HA 0.234 4.406 4.170 0.004 0.000 0.285 1097 I C 0.514 176.473 176.117 -0.263 0.000 1.168 1097 I CA -0.130 61.091 61.300 -0.131 0.000 1.424 1097 I CB 0.808 38.746 38.000 -0.104 0.000 1.377 1097 I HN 0.223 nan 8.210 nan 0.000 0.560 1098 L N 7.356 128.310 121.223 -0.448 0.000 2.272 1098 L HA 0.442 4.784 4.340 0.004 0.000 0.289 1098 L C -0.042 176.402 176.870 -0.711 0.000 1.032 1098 L CA 0.502 54.919 54.840 -0.705 0.000 0.810 1098 L CB 1.316 42.659 42.059 -1.193 0.000 1.205 1098 L HN 0.647 nan 8.230 nan 0.000 0.422 1099 S N 4.915 120.268 115.700 -0.579 0.000 2.595 1099 S HA 0.687 5.160 4.470 0.004 0.000 0.281 1099 S C -0.658 173.997 174.600 0.092 0.000 1.117 1099 S CA -0.866 57.197 58.200 -0.229 0.000 0.873 1099 S CB 1.118 64.059 63.200 -0.431 0.000 1.108 1099 S HN 0.545 nan 8.310 nan 0.000 0.477 1100 M N 2.823 122.657 119.600 0.391 0.000 2.200 1100 M HA 0.321 4.804 4.480 0.004 0.000 0.355 1100 M C 0.314 176.982 176.300 0.615 0.000 1.283 1100 M CA -0.279 55.258 55.300 0.395 0.000 1.124 1100 M CB 0.288 32.976 32.600 0.147 0.000 1.625 1100 M HN 0.739 nan 8.290 nan 0.000 0.463 1101 A N 4.819 127.965 122.820 0.544 0.000 2.798 1101 A HA 0.414 4.736 4.320 0.004 0.000 0.316 1101 A C 0.237 178.004 177.584 0.304 0.000 1.506 1101 A CA -0.769 51.554 52.037 0.477 0.000 1.162 1101 A CB -0.902 18.288 19.000 0.316 0.000 1.138 1101 A HN 0.876 nan 8.150 nan 0.000 0.532 1102 N N 0.806 119.707 118.700 0.334 0.000 2.448 1102 N HA 0.612 5.354 4.740 0.004 0.000 0.274 1102 N C -0.165 175.409 175.510 0.107 0.000 1.239 1102 N CA -0.121 53.014 53.050 0.141 0.000 0.982 1102 N CB 1.129 39.644 38.487 0.046 0.000 1.199 1102 N HN 0.303 nan 8.380 nan 0.000 0.576 1103 A N -0.726 122.120 122.820 0.044 0.000 3.214 1103 A HA 0.728 5.051 4.320 0.004 0.000 0.304 1103 A C 0.530 178.121 177.584 0.010 0.000 0.969 1103 A CA -0.057 52.000 52.037 0.033 0.000 0.986 1103 A CB -1.235 17.779 19.000 0.023 0.000 1.073 1103 A HN 1.351 nan 8.150 nan 0.000 0.487 1104 G N 0.450 109.246 108.800 -0.006 0.000 2.661 1104 G HA2 0.029 3.992 3.960 0.004 0.000 0.685 1104 G HA3 0.029 3.992 3.960 0.004 0.000 0.685 1104 G C -3.346 171.546 174.900 -0.014 0.000 1.298 1104 G CA -0.853 44.238 45.100 -0.016 0.000 0.855 1104 G HN 0.278 nan 8.290 nan 0.000 0.560 1105 P HA 0.232 nan 4.420 nan 0.000 0.268 1105 P C 0.267 177.576 177.300 0.015 0.000 1.205 1105 P CA 0.555 63.680 63.100 0.041 0.000 0.771 1105 P CB 0.233 31.971 31.700 0.063 0.000 0.858 1106 N N -0.463 118.237 118.700 -0.001 0.000 2.747 1106 N HA -0.139 4.604 4.740 0.004 0.000 0.249 1106 N C -0.105 175.372 175.510 -0.054 0.000 1.107 1106 N CA 1.648 54.674 53.050 -0.039 0.000 0.707 1106 N CB -2.405 36.079 38.487 -0.006 0.000 1.054 1106 N HN 0.576 nan 8.380 nan 0.000 0.555 1107 T N -3.893 110.618 114.554 -0.073 0.000 3.355 1107 T HA 0.197 4.549 4.350 0.004 0.000 0.276 1107 T C 0.013 174.652 174.700 -0.102 0.000 1.003 1107 T CA -0.665 61.401 62.100 -0.057 0.000 0.943 1107 T CB 0.219 69.076 68.868 -0.018 0.000 1.158 1107 T HN 0.006 nan 8.240 nan 0.000 0.513 1108 N N 1.420 119.952 118.700 -0.280 0.000 2.442 1108 N HA 0.412 5.154 4.740 0.004 0.000 0.265 1108 N C 0.796 176.194 175.510 -0.187 0.000 1.138 1108 N CA 0.261 53.043 53.050 -0.447 0.000 0.956 1108 N CB 1.756 39.471 38.487 -1.287 0.000 1.067 1108 N HN 0.611 nan 8.380 nan 0.000 0.474 1109 G N 0.669 109.496 108.800 0.044 0.000 2.542 1109 G HA2 0.022 3.984 3.960 0.004 0.000 0.208 1109 G HA3 0.022 3.984 3.960 0.004 0.000 0.208 1109 G C 0.749 175.807 174.900 0.263 0.000 1.976 1109 G CA 0.168 45.378 45.100 0.183 0.000 0.722 1109 G HN 0.530 nan 8.290 nan 0.000 0.798 1110 S N -0.927 114.876 115.700 0.172 0.000 2.628 1110 S HA 0.264 4.736 4.470 0.004 0.000 0.246 1110 S C 0.664 175.534 174.600 0.451 0.000 1.062 1110 S CA -0.095 58.283 58.200 0.296 0.000 1.028 1110 S CB 0.113 63.352 63.200 0.064 0.000 0.985 1110 S HN 0.373 nan 8.310 nan 0.000 0.551 1111 Q N 1.280 121.224 119.800 0.241 0.000 2.364 1111 Q HA 0.486 4.828 4.340 0.004 0.000 0.267 1111 Q C -0.687 175.526 176.000 0.355 0.000 0.999 1111 Q CA 0.106 56.025 55.803 0.194 0.000 0.886 1111 Q CB 0.440 29.232 28.738 0.089 0.000 1.243 1111 Q HN 0.668 nan 8.270 nan 0.000 0.415 1112 F N -0.090 120.019 119.950 0.265 0.000 2.715 1112 F HA 0.784 5.313 4.527 0.002 0.000 0.318 1112 F C -1.484 174.499 175.800 0.305 0.000 1.141 1112 F CA -1.742 56.444 58.000 0.310 0.000 0.950 1112 F CB 1.137 40.352 39.000 0.357 0.000 1.374 1112 F HN 0.402 nan 8.300 nan 0.000 0.477 1113 F N -0.100 120.011 119.950 0.269 0.000 2.608 1113 F HA 0.798 5.327 4.527 0.003 0.000 0.309 1113 F C -1.905 174.016 175.800 0.202 0.000 1.103 1113 F CA -1.972 56.089 58.000 0.102 0.000 0.954 1113 F CB 1.216 40.144 39.000 -0.120 0.000 1.267 1113 F HN 0.512 nan 8.300 nan 0.000 0.444 1114 I N 2.896 123.645 120.570 0.299 0.000 2.321 1114 I HA 0.341 4.513 4.170 0.004 0.000 0.291 1114 I C -0.479 175.716 176.117 0.130 0.000 0.998 1114 I CA -0.678 60.720 61.300 0.164 0.000 1.227 1114 I CB 1.218 39.398 38.000 0.300 0.000 1.368 1114 I HN 0.672 nan 8.210 nan 0.000 0.466 1115 C N 3.862 123.195 119.300 0.055 0.000 2.527 1115 C HA 0.260 4.723 4.460 0.004 0.000 0.396 1115 C C 1.612 176.647 174.990 0.075 0.000 1.289 1115 C CA -0.298 58.767 59.018 0.078 0.000 2.047 1115 C CB 0.346 28.134 27.740 0.080 0.000 2.568 1115 C HN 0.866 nan 8.230 nan 0.000 0.573 1116 T N -1.153 113.456 114.554 0.092 0.000 3.228 1116 T HA 0.588 4.941 4.350 0.004 0.000 0.278 1116 T C -0.108 174.664 174.700 0.120 0.000 1.014 1116 T CA 0.296 62.453 62.100 0.095 0.000 0.904 1116 T CB 0.002 68.926 68.868 0.094 0.000 1.110 1116 T HN 1.162 nan 8.240 nan 0.000 0.541 1117 A N 0.748 123.650 122.820 0.137 0.000 2.544 1117 A HA 0.628 4.950 4.320 0.004 0.000 0.291 1117 A C -1.355 176.308 177.584 0.132 0.000 1.055 1117 A CA -1.147 50.981 52.037 0.153 0.000 0.651 1117 A CB 0.799 19.934 19.000 0.225 0.000 1.296 1117 A HN 0.218 nan 8.150 nan 0.000 0.431 1118 K N 1.424 121.897 120.400 0.121 0.000 2.338 1118 K HA 0.337 4.659 4.320 0.004 0.000 0.290 1118 K C 0.077 176.677 176.600 0.000 0.000 1.069 1118 K CA 0.767 57.101 56.287 0.078 0.000 0.941 1118 K CB 0.078 32.632 32.500 0.090 0.000 1.023 1118 K HN 0.753 nan 8.250 nan 0.000 0.477 1119 T N 1.430 115.865 114.554 -0.198 0.000 3.278 1119 T HA 0.050 4.403 4.350 0.004 0.000 0.246 1119 T C 0.948 175.128 174.700 -0.867 0.000 1.281 1119 T CA -0.731 60.809 62.100 -0.935 0.000 1.281 1119 T CB 0.455 68.878 68.868 -0.743 0.000 1.064 1119 T HN 0.662 nan 8.240 nan 0.000 0.628 1120 E N 1.479 121.482 120.200 -0.328 0.000 2.331 1120 E HA -0.212 4.140 4.350 0.004 0.000 0.199 1120 E C 1.229 177.800 176.600 -0.049 0.000 1.008 1120 E CA 1.067 57.419 56.400 -0.080 0.000 0.843 1120 E CB -0.773 28.971 29.700 0.072 0.000 0.761 1120 E HN 0.974 nan 8.360 nan 0.000 0.507 1121 W N 0.720 122.037 121.300 0.029 0.000 2.699 1121 W HA 0.211 4.874 4.660 0.004 0.000 0.249 1121 W C 1.440 177.959 176.519 -0.000 0.000 1.280 1121 W CA 0.072 57.419 57.345 0.002 0.000 1.345 1121 W CB -0.579 28.866 29.460 -0.025 0.000 1.128 1121 W HN -0.078 nan 8.180 nan 0.000 0.642 1122 L N 0.931 121.889 121.223 -0.442 0.000 2.567 1122 L HA 0.119 4.461 4.340 0.004 0.000 0.225 1122 L C 0.207 177.032 176.870 -0.074 0.000 1.119 1122 L CA -0.058 54.614 54.840 -0.281 0.000 0.871 1122 L CB -0.714 40.889 42.059 -0.759 0.000 1.036 1122 L HN -0.243 nan 8.230 nan 0.000 0.459 1123 D N 1.294 121.695 120.400 0.002 0.000 2.450 1123 D HA 0.275 4.917 4.640 0.004 0.000 0.247 1123 D C 1.242 177.540 176.300 -0.004 0.000 1.162 1123 D CA 1.341 55.434 54.000 0.155 0.000 0.879 1123 D CB 1.191 42.070 40.800 0.132 0.000 1.163 1123 D HN 0.277 nan 8.370 nan 0.000 0.472 1124 G N 2.657 111.388 108.800 -0.114 0.000 2.234 1124 G HA2 -0.349 3.613 3.960 0.004 0.000 0.235 1124 G HA3 -0.349 3.613 3.960 0.004 0.000 0.235 1124 G C 1.056 175.258 174.900 -1.162 0.000 0.997 1124 G CA 0.326 45.079 45.100 -0.579 0.000 0.623 1124 G HN 0.518 nan 8.290 nan 0.000 0.514 1125 K N -0.255 119.818 120.400 -0.545 0.000 2.391 1125 K HA 0.259 4.582 4.320 0.004 0.000 0.197 1125 K C 0.215 176.630 176.600 -0.308 0.000 1.087 1125 K CA 0.064 56.084 56.287 -0.445 0.000 1.012 1125 K CB 0.598 32.987 32.500 -0.184 0.000 0.925 1125 K HN 0.509 nan 8.250 nan 0.000 0.547 1126 H N 0.503 119.726 119.070 0.255 0.000 2.759 1126 H HA 0.164 4.723 4.556 0.004 0.000 0.354 1126 H C -0.892 174.799 175.328 0.606 0.000 1.074 1126 H CA -0.953 55.393 56.048 0.496 0.000 1.226 1126 H CB 2.158 32.252 29.762 0.554 0.000 1.648 1126 H HN -0.210 nan 8.280 nan 0.000 0.529 1127 V N 2.297 122.549 119.914 0.564 0.000 2.397 1127 V HA 0.089 4.211 4.120 0.004 0.000 0.262 1127 V C 0.898 177.181 176.094 0.314 0.000 1.047 1127 V CA -0.644 61.861 62.300 0.341 0.000 1.003 1127 V CB -0.288 31.591 31.823 0.094 0.000 1.037 1127 V HN 0.330 nan 8.190 nan 0.000 0.480 1128 V N 6.770 126.795 119.914 0.184 0.000 2.614 1128 V HA 0.292 4.415 4.120 0.004 0.000 0.291 1128 V C 0.639 176.897 176.094 0.273 0.000 1.049 1128 V CA 0.369 62.696 62.300 0.044 0.000 1.038 1128 V CB 0.672 32.372 31.823 -0.205 0.000 0.980 1128 V HN 1.027 nan 8.190 nan 0.000 0.481 1129 F N 1.339 121.288 119.950 -0.002 0.000 3.031 1129 F HA 0.755 5.284 4.527 0.004 0.000 0.365 1129 F C 0.323 176.067 175.800 -0.093 0.000 1.128 1129 F CA -0.093 57.951 58.000 0.073 0.000 1.068 1129 F CB -0.043 38.957 39.000 0.001 0.000 1.280 1129 F HN 0.593 nan 8.300 nan 0.000 0.529 1130 G N 0.953 109.242 108.800 -0.851 0.000 2.608 1130 G HA2 0.514 4.476 3.960 0.004 0.000 0.291 1130 G HA3 0.514 4.476 3.960 0.004 0.000 0.291 1130 G C -2.318 172.097 174.900 -0.807 0.000 1.425 1130 G CA -0.877 43.444 45.100 -1.299 0.000 0.787 1130 G HN 0.361 nan 8.290 nan 0.000 0.484 1131 K N -0.232 119.751 120.400 -0.696 0.000 2.523 1131 K HA 0.604 4.927 4.320 0.004 0.000 0.257 1131 K C -1.000 175.523 176.600 -0.130 0.000 0.932 1131 K CA -0.725 55.410 56.287 -0.254 0.000 0.812 1131 K CB 2.631 35.119 32.500 -0.021 0.000 1.326 1131 K HN 0.396 nan 8.250 nan 0.000 0.433 1132 V N 4.778 124.673 119.914 -0.031 0.000 2.599 1132 V HA -0.019 4.104 4.120 0.004 0.000 0.300 1132 V C 0.944 176.956 176.094 -0.137 0.000 1.034 1132 V CA 0.505 62.740 62.300 -0.108 0.000 1.115 1132 V CB 0.834 32.594 31.823 -0.105 0.000 0.934 1132 V HN 0.866 nan 8.190 nan 0.000 0.485 1133 K N 2.836 123.120 120.400 -0.193 0.000 2.172 1133 K HA 0.219 4.542 4.320 0.004 0.000 0.203 1133 K C 0.193 176.717 176.600 -0.127 0.000 1.040 1133 K CA 0.396 56.604 56.287 -0.132 0.000 0.974 1133 K CB 0.341 32.766 32.500 -0.125 0.000 0.857 1133 K HN 0.660 nan 8.250 nan 0.000 0.464 1134 E N -0.701 119.396 120.200 -0.171 0.000 2.393 1134 E HA 0.326 4.679 4.350 0.004 0.000 0.273 1134 E C -0.156 176.336 176.600 -0.181 0.000 0.918 1134 E CA -0.558 55.757 56.400 -0.142 0.000 0.773 1134 E CB 1.911 31.537 29.700 -0.125 0.000 1.275 1134 E HN 0.312 nan 8.360 nan 0.000 0.451 1135 G N 1.018 109.739 108.800 -0.131 0.000 2.140 1135 G HA2 -0.279 3.683 3.960 0.004 0.000 0.211 1135 G HA3 -0.279 3.683 3.960 0.004 0.000 0.211 1135 G C 0.558 175.394 174.900 -0.106 0.000 1.013 1135 G CA 0.499 45.525 45.100 -0.125 0.000 0.705 1135 G HN 0.396 nan 8.290 nan 0.000 0.508 1136 M N 1.536 121.087 119.600 -0.082 0.000 2.349 1136 M HA 0.086 4.569 4.480 0.004 0.000 0.266 1136 M C 2.285 178.570 176.300 -0.026 0.000 1.076 1136 M CA 2.070 57.340 55.300 -0.050 0.000 1.126 1136 M CB -0.369 32.208 32.600 -0.038 0.000 1.392 1136 M HN 0.460 nan 8.290 nan 0.000 0.440 1137 N N 0.307 118.992 118.700 -0.025 0.000 2.381 1137 N HA -0.140 4.603 4.740 0.004 0.000 0.182 1137 N C 1.327 176.835 175.510 -0.004 0.000 1.025 1137 N CA 1.292 54.337 53.050 -0.009 0.000 0.888 1137 N CB -0.835 37.646 38.487 -0.011 0.000 0.965 1137 N HN 0.319 nan 8.380 nan 0.000 0.438 1138 I N 0.869 121.428 120.570 -0.018 0.000 2.353 1138 I HA -0.085 4.087 4.170 0.004 0.000 0.248 1138 I C 2.161 178.269 176.117 -0.014 0.000 1.119 1138 I CA 0.435 61.727 61.300 -0.014 0.000 1.417 1138 I CB -1.017 36.968 38.000 -0.025 0.000 1.078 1138 I HN -0.031 nan 8.210 nan 0.000 0.421 1139 V N 0.658 120.559 119.914 -0.022 0.000 2.427 1139 V HA -0.199 3.924 4.120 0.004 0.000 0.248 1139 V C 2.372 178.472 176.094 0.011 0.000 1.051 1139 V CA 1.349 63.636 62.300 -0.022 0.000 1.048 1139 V CB -0.805 31.016 31.823 -0.003 0.000 0.666 1139 V HN 0.403 nan 8.190 nan 0.000 0.456 1140 E N 0.508 120.721 120.200 0.021 0.000 2.110 1140 E HA -0.207 4.146 4.350 0.004 0.000 0.193 1140 E C 2.329 178.964 176.600 0.059 0.000 0.988 1140 E CA 1.398 57.820 56.400 0.037 0.000 0.804 1140 E CB -0.218 29.500 29.700 0.029 0.000 0.745 1140 E HN 0.634 nan 8.360 nan 0.000 0.458 1141 A N 0.764 123.627 122.820 0.071 0.000 1.898 1141 A HA -0.105 4.217 4.320 0.004 0.000 0.214 1141 A C 2.102 179.830 177.584 0.239 0.000 1.183 1141 A CA 0.868 52.988 52.037 0.138 0.000 0.622 1141 A CB -0.327 18.741 19.000 0.113 0.000 0.824 1141 A HN 0.112 nan 8.150 nan 0.000 0.444 1142 M N -0.435 119.247 119.600 0.137 0.000 2.202 1142 M HA -0.157 4.325 4.480 0.004 0.000 0.262 1142 M C 1.887 178.322 176.300 0.225 0.000 1.063 1142 M CA 1.167 56.555 55.300 0.147 0.000 1.097 1142 M CB -0.368 32.202 32.600 -0.049 0.000 1.382 1142 M HN 0.345 nan 8.290 nan 0.000 0.413 1143 E N 0.728 121.008 120.200 0.133 0.000 2.114 1143 E HA -0.226 4.127 4.350 0.004 0.000 0.199 1143 E C 1.890 178.531 176.600 0.068 0.000 1.008 1143 E CA 1.537 57.994 56.400 0.095 0.000 0.810 1143 E CB -0.351 29.389 29.700 0.067 0.000 0.739 1143 E HN 0.579 nan 8.360 nan 0.000 0.456 1144 R N -0.498 120.009 120.500 0.011 0.000 2.316 1144 R HA -0.026 4.317 4.340 0.004 0.000 0.202 1144 R C 0.760 176.823 176.300 -0.395 0.000 1.029 1144 R CA 0.374 56.341 56.100 -0.223 0.000 1.018 1144 R CB -0.083 29.996 30.300 -0.369 0.000 0.888 1144 R HN 0.067 nan 8.270 nan 0.000 0.471 1145 F N 0.031 119.997 119.950 0.025 0.000 2.963 1145 F HA 0.412 4.943 4.527 0.005 0.000 0.321 1145 F C 0.867 176.693 175.800 0.042 0.000 1.234 1145 F CA -0.612 57.407 58.000 0.032 0.000 1.296 1145 F CB 1.084 40.103 39.000 0.031 0.000 0.981 1145 F HN -0.086 nan 8.300 nan 0.000 0.507 1146 G N -0.554 108.324 108.800 0.131 0.000 2.708 1146 G HA2 0.642 4.605 3.960 0.004 0.000 0.289 1146 G HA3 0.642 4.605 3.960 0.004 0.000 0.289 1146 G C -1.215 173.723 174.900 0.065 0.000 1.416 1146 G CA -0.639 44.527 45.100 0.109 0.000 0.829 1146 G HN 0.160 nan 8.290 nan 0.000 0.480 1147 S N -1.066 114.673 115.700 0.065 0.000 2.794 1147 S HA 0.553 5.025 4.470 0.004 0.000 0.299 1147 S C 0.855 175.487 174.600 0.053 0.000 1.179 1147 S CA -0.752 57.475 58.200 0.046 0.000 0.838 1147 S CB 1.832 65.054 63.200 0.036 0.000 1.206 1147 S HN 0.388 nan 8.310 nan 0.000 0.523 1148 R N 1.760 122.282 120.500 0.037 0.000 2.096 1148 R HA -0.147 4.195 4.340 0.004 0.000 0.240 1148 R C 1.804 178.127 176.300 0.038 0.000 1.139 1148 R CA 2.516 58.635 56.100 0.032 0.000 0.952 1148 R CB -1.673 28.635 30.300 0.013 0.000 0.854 1148 R HN 0.936 nan 8.270 nan 0.000 0.436 1149 N N -1.853 116.869 118.700 0.037 0.000 2.446 1149 N HA 0.027 4.770 4.740 0.004 0.000 0.179 1149 N C 1.136 176.681 175.510 0.058 0.000 1.054 1149 N CA 1.200 54.273 53.050 0.039 0.000 0.905 1149 N CB 0.438 38.943 38.487 0.031 0.000 0.973 1149 N HN 0.248 nan 8.380 nan 0.000 0.448 1150 G N 0.244 109.085 108.800 0.068 0.000 2.697 1150 G HA2 -0.289 3.673 3.960 0.004 0.000 0.200 1150 G HA3 -0.289 3.673 3.960 0.004 0.000 0.200 1150 G C -0.231 174.717 174.900 0.080 0.000 1.106 1150 G CA -0.179 44.967 45.100 0.077 0.000 0.748 1150 G HN 0.694 nan 8.290 nan 0.000 0.503 1151 K N 2.586 123.032 120.400 0.078 0.000 2.504 1151 K HA 0.407 4.730 4.320 0.004 0.000 0.278 1151 K C 0.544 177.200 176.600 0.093 0.000 1.025 1151 K CA 0.856 57.194 56.287 0.085 0.000 1.093 1151 K CB 0.197 32.739 32.500 0.071 0.000 0.873 1151 K HN 0.668 nan 8.250 nan 0.000 0.483 1152 T N 0.941 115.563 114.554 0.114 0.000 2.910 1152 T HA 0.134 4.487 4.350 0.004 0.000 0.293 1152 T C 0.988 175.767 174.700 0.132 0.000 1.015 1152 T CA -0.318 61.865 62.100 0.138 0.000 1.094 1152 T CB 1.388 70.354 68.868 0.163 0.000 0.968 1152 T HN 0.653 nan 8.240 nan 0.000 0.521 1153 S N 1.989 117.785 115.700 0.160 0.000 2.377 1153 S HA 0.119 4.592 4.470 0.004 0.000 0.223 1153 S C 0.676 175.380 174.600 0.172 0.000 1.030 1153 S CA 0.236 58.525 58.200 0.148 0.000 0.970 1153 S CB -0.263 63.020 63.200 0.138 0.000 0.830 1153 S HN 0.757 nan 8.310 nan 0.000 0.473 1154 K N 0.814 121.353 120.400 0.232 0.000 2.352 1154 K HA 0.424 4.747 4.320 0.004 0.000 0.240 1154 K C -0.994 175.664 176.600 0.097 0.000 1.017 1154 K CA -0.821 55.555 56.287 0.149 0.000 0.851 1154 K CB 1.523 34.105 32.500 0.137 0.000 1.261 1154 K HN -0.045 nan 8.250 nan 0.000 0.451 1155 K N 2.572 123.003 120.400 0.051 0.000 2.292 1155 K HA 0.139 4.461 4.320 0.004 0.000 0.290 1155 K C -0.421 176.205 176.600 0.044 0.000 1.083 1155 K CA -0.439 55.885 56.287 0.062 0.000 0.918 1155 K CB 0.224 32.756 32.500 0.052 0.000 1.089 1155 K HN 0.371 nan 8.250 nan 0.000 0.473 1156 I N 4.199 124.824 120.570 0.091 0.000 2.396 1156 I HA 0.122 4.294 4.170 0.004 0.000 0.289 1156 I C 0.359 176.603 176.117 0.211 0.000 1.056 1156 I CA 0.026 61.386 61.300 0.100 0.000 1.365 1156 I CB 0.710 38.784 38.000 0.124 0.000 1.407 1156 I HN 0.546 nan 8.210 nan 0.000 0.509 1157 T N 6.894 121.549 114.554 0.168 0.000 2.906 1157 T HA 0.572 4.925 4.350 0.004 0.000 0.295 1157 T C 0.340 175.152 174.700 0.188 0.000 1.061 1157 T CA -0.446 61.767 62.100 0.188 0.000 1.000 1157 T CB 2.094 71.027 68.868 0.108 0.000 1.103 1157 T HN 0.266 nan 8.240 nan 0.000 0.486 1158 I N 2.816 123.476 120.570 0.150 0.000 2.224 1158 I HA 0.227 4.400 4.170 0.004 0.000 0.293 1158 I C 1.713 177.862 176.117 0.053 0.000 1.155 1158 I CA -0.445 60.889 61.300 0.058 0.000 1.297 1158 I CB 0.249 38.127 38.000 -0.205 0.000 1.487 1158 I HN 0.845 nan 8.210 nan 0.000 0.564 1159 A N 3.831 126.703 122.820 0.086 0.000 1.903 1159 A HA -0.195 4.128 4.320 0.004 0.000 0.219 1159 A C 1.020 178.650 177.584 0.076 0.000 1.191 1159 A CA 1.806 53.888 52.037 0.076 0.000 0.638 1159 A CB -0.125 18.922 19.000 0.079 0.000 0.823 1159 A HN 0.634 nan 8.150 nan 0.000 0.451 1160 D N -3.953 116.513 120.400 0.111 0.000 2.626 1160 D HA 0.550 5.193 4.640 0.004 0.000 0.278 1160 D C -1.259 175.114 176.300 0.121 0.000 1.211 1160 D CA 0.536 54.606 54.000 0.118 0.000 0.903 1160 D CB 2.013 42.928 40.800 0.191 0.000 1.408 1160 D HN 0.744 nan 8.370 nan 0.000 0.454 1161 C N -0.965 118.319 119.300 -0.028 0.000 3.197 1161 C HA 0.969 5.431 4.460 0.004 0.000 0.343 1161 C C -0.119 174.486 174.990 -0.642 0.000 1.291 1161 C CA -0.177 58.650 59.018 -0.318 0.000 1.191 1161 C CB 0.991 28.769 27.740 0.063 0.000 1.444 1161 C HN 0.884 nan 8.230 nan 0.000 0.468 1162 G N 0.233 108.412 108.800 -1.036 0.000 2.315 1162 G HA2 0.503 4.465 3.960 0.004 0.000 0.294 1162 G HA3 0.503 4.465 3.960 0.004 0.000 0.294 1162 G C -2.297 172.368 174.900 -0.391 0.000 1.300 1162 G CA -0.253 44.506 45.100 -0.569 0.000 0.843 1162 G HN 1.198 nan 8.290 nan 0.000 0.527 1163 Q N -0.738 119.018 119.800 -0.074 0.000 2.230 1163 Q HA 0.701 5.044 4.340 0.004 0.000 0.253 1163 Q C 0.050 176.146 176.000 0.161 0.000 0.919 1163 Q CA -0.684 55.155 55.803 0.061 0.000 0.908 1163 Q CB 1.346 30.102 28.738 0.030 0.000 1.245 1163 Q HN 0.437 nan 8.270 nan 0.000 0.437 1164 L N 1.842 123.171 121.223 0.177 0.000 2.749 1164 L HA 0.461 4.803 4.340 0.004 0.000 0.242 1164 L C 0.408 177.323 176.870 0.075 0.000 1.103 1164 L CA 0.140 55.067 54.840 0.144 0.000 0.906 1164 L CB 0.666 42.818 42.059 0.154 0.000 1.228 1164 L HN 0.736 nan 8.230 nan 0.000 0.517 1165 E N 0.000 120.238 120.200 0.063 0.000 2.725 1165 E HA 0.000 4.353 4.350 0.004 0.000 0.291 1165 E CA 0.000 56.424 56.400 0.040 0.000 0.976 1165 E CB 0.000 29.718 29.700 0.029 0.000 0.812 1165 E HN 0.000 nan 8.360 nan 0.000 0.440