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 1awu_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 0.000 176.109 176.094 0.026 0.000 1.182 1002 V CA 0.000 62.313 62.300 0.022 0.000 1.235 1002 V CB 0.000 31.832 31.823 0.015 0.000 1.184 1003 N N 2.446 121.163 118.700 0.028 0.000 2.452 1003 N HA 0.375 5.115 4.740 0.000 0.000 0.266 1003 N C -2.557 172.950 175.510 -0.005 0.000 1.175 1003 N CA -0.745 52.317 53.050 0.021 0.000 0.945 1003 N CB 1.258 39.760 38.487 0.024 0.000 1.063 1003 N HN 0.569 nan 8.380 nan 0.000 0.472 1004 P HA 0.053 nan 4.420 nan 0.000 0.269 1004 P C -0.590 176.705 177.300 -0.008 0.000 1.217 1004 P CA 0.344 63.449 63.100 0.008 0.000 0.783 1004 P CB 0.591 32.309 31.700 0.030 0.000 0.898 1005 T N 0.787 115.354 114.554 0.022 0.000 2.937 1005 T HA 0.487 4.837 4.350 0.000 0.000 0.297 1005 T C -0.386 174.374 174.700 0.100 0.000 0.991 1005 T CA -0.471 61.651 62.100 0.037 0.000 0.990 1005 T CB 0.736 69.616 68.868 0.020 0.000 0.991 1005 T HN 0.261 nan 8.240 nan 0.000 0.440 1006 V N 1.112 121.109 119.914 0.138 0.000 3.181 1006 V HA 1.059 5.179 4.120 0.000 0.000 0.314 1006 V C -1.093 175.128 176.094 0.211 0.000 1.173 1006 V CA -1.297 61.076 62.300 0.122 0.000 1.052 1006 V CB 1.747 33.585 31.823 0.025 0.000 1.123 1006 V HN 0.858 nan 8.190 nan 0.000 0.454 1007 F N -1.774 118.203 119.950 0.046 0.000 2.741 1007 F HA 0.913 5.440 4.527 0.000 0.000 0.313 1007 F C -2.065 173.875 175.800 0.234 0.000 1.153 1007 F CA -1.361 56.635 58.000 -0.006 0.000 0.931 1007 F CB 1.483 40.462 39.000 -0.036 0.000 1.335 1007 F HN 0.463 nan 8.300 nan 0.000 0.460 1008 F N 0.779 120.918 119.950 0.316 0.000 2.565 1008 F HA 0.422 4.949 4.527 0.000 0.000 0.313 1008 F C -0.815 175.179 175.800 0.323 0.000 1.091 1008 F CA -1.593 56.560 58.000 0.254 0.000 0.915 1008 F CB 1.971 41.181 39.000 0.351 0.000 1.208 1008 F HN 0.443 nan 8.300 nan 0.000 0.453 1009 D N 4.142 124.822 120.400 0.466 0.000 2.473 1009 D HA 0.272 4.912 4.640 0.000 0.000 0.226 1009 D C 0.174 176.618 176.300 0.240 0.000 1.089 1009 D CA -0.099 54.094 54.000 0.322 0.000 0.883 1009 D CB 1.197 42.169 40.800 0.286 0.000 1.029 1009 D HN 0.088 nan 8.370 nan 0.000 0.517 1010 I N 1.423 122.130 120.570 0.228 0.000 2.696 1010 I HA 0.377 4.547 4.170 0.000 0.000 0.284 1010 I C 0.881 177.081 176.117 0.139 0.000 1.129 1010 I CA -0.561 60.855 61.300 0.193 0.000 1.410 1010 I CB 0.537 38.641 38.000 0.173 0.000 1.399 1010 I HN 0.225 nan 8.210 nan 0.000 0.579 1011 A N 5.168 128.064 122.820 0.126 0.000 2.527 1011 A HA 0.788 5.108 4.320 0.000 0.000 0.293 1011 A C -0.964 176.661 177.584 0.069 0.000 1.117 1011 A CA -0.452 51.637 52.037 0.087 0.000 0.723 1011 A CB 1.951 20.995 19.000 0.074 0.000 1.313 1011 A HN 0.377 nan 8.150 nan 0.000 0.411 1012 V N 2.076 122.000 119.914 0.016 0.000 2.384 1012 V HA 0.346 4.466 4.120 0.000 0.000 0.257 1012 V C -0.819 175.212 176.094 -0.105 0.000 0.969 1012 V CA -0.263 61.990 62.300 -0.078 0.000 0.910 1012 V CB -0.018 31.713 31.823 -0.153 0.000 1.150 1012 V HN 0.941 nan 8.190 nan 0.000 0.481 1013 D N 2.937 123.303 120.400 -0.056 0.000 3.026 1013 D HA -0.140 4.500 4.640 0.000 0.000 0.248 1013 D C 1.196 177.480 176.300 -0.026 0.000 1.100 1013 D CA 1.710 55.682 54.000 -0.046 0.000 0.855 1013 D CB -0.790 39.962 40.800 -0.081 0.000 1.011 1013 D HN 1.079 nan 8.370 nan 0.000 0.423 1014 G N 1.406 110.204 108.800 -0.003 0.000 5.353 1014 G HA2 -0.392 3.568 3.960 0.000 0.000 0.283 1014 G HA3 -0.392 3.568 3.960 0.000 0.000 0.283 1014 G C 0.298 175.204 174.900 0.010 0.000 1.457 1014 G CA 0.399 45.503 45.100 0.005 0.000 0.951 1014 G HN 0.532 nan 8.290 nan 0.000 0.731 1015 E N 4.243 124.443 120.200 0.000 0.000 2.877 1015 E HA 0.235 4.585 4.350 0.000 0.000 0.230 1015 E C -1.569 175.045 176.600 0.023 0.000 1.126 1015 E CA -0.398 56.007 56.400 0.008 0.000 0.946 1015 E CB 0.226 29.925 29.700 -0.003 0.000 0.965 1015 E HN 0.409 nan 8.360 nan 0.000 0.529 1016 P HA -0.156 nan 4.420 nan 0.000 0.266 1016 P C -0.130 177.205 177.300 0.058 0.000 1.193 1016 P CA 0.095 63.226 63.100 0.051 0.000 0.770 1016 P CB 1.076 32.804 31.700 0.047 0.000 0.836 1017 L N 2.472 123.739 121.223 0.075 0.000 2.546 1017 L HA 0.542 4.882 4.340 0.000 0.000 0.182 1017 L C 1.122 178.030 176.870 0.062 0.000 1.167 1017 L CA 2.063 56.952 54.840 0.082 0.000 0.845 1017 L CB -0.511 41.615 42.059 0.111 0.000 1.134 1017 L HN 0.741 nan 8.230 nan 0.000 0.500 1018 G N -1.153 107.689 108.800 0.069 0.000 2.435 1018 G HA2 0.328 4.288 3.960 0.000 0.000 0.296 1018 G HA3 0.328 4.288 3.960 0.000 0.000 0.296 1018 G C -1.600 173.343 174.900 0.071 0.000 1.240 1018 G CA -0.590 44.539 45.100 0.049 0.000 0.872 1018 G HN 0.214 nan 8.290 nan 0.000 0.480 1019 R N -0.772 119.749 120.500 0.035 0.000 2.740 1019 R HA 0.737 5.077 4.340 0.000 0.000 0.282 1019 R C -1.586 174.705 176.300 -0.015 0.000 0.969 1019 R CA -0.528 55.604 56.100 0.053 0.000 0.918 1019 R CB 2.186 32.472 30.300 -0.023 0.000 1.175 1019 R HN 0.447 nan 8.270 nan 0.000 0.464 1020 V N 3.175 123.077 119.914 -0.020 0.000 2.525 1020 V HA 0.394 4.515 4.120 0.000 0.000 0.299 1020 V C -0.549 175.226 176.094 -0.533 0.000 1.034 1020 V CA -0.770 61.358 62.300 -0.286 0.000 0.863 1020 V CB 1.605 33.263 31.823 -0.277 0.000 0.999 1020 V HN 0.977 nan 8.190 nan 0.000 0.423 1021 S N 3.723 119.057 115.700 -0.611 0.000 2.664 1021 S HA 0.947 5.417 4.470 0.000 0.000 0.304 1021 S C -1.049 173.046 174.600 -0.840 0.000 1.099 1021 S CA -0.664 57.229 58.200 -0.511 0.000 1.003 1021 S CB 1.982 65.088 63.200 -0.158 0.000 1.092 1021 S HN 0.371 nan 8.310 nan 0.000 0.525 1022 F N -0.269 119.595 119.950 -0.144 0.000 2.613 1022 F HA 0.502 5.030 4.527 0.000 0.000 0.310 1022 F C -0.004 175.656 175.800 -0.233 0.000 1.085 1022 F CA -0.868 56.993 58.000 -0.232 0.000 0.945 1022 F CB 1.839 40.647 39.000 -0.320 0.000 1.298 1022 F HN 0.736 nan 8.300 nan 0.000 0.455 1023 E N 3.476 123.584 120.200 -0.153 0.000 2.028 1023 E HA 0.383 4.733 4.350 0.000 0.000 0.266 1023 E C -0.904 175.356 176.600 -0.567 0.000 0.962 1023 E CA -0.270 55.952 56.400 -0.296 0.000 0.784 1023 E CB 0.494 29.994 29.700 -0.333 0.000 1.114 1023 E HN 0.608 nan 8.360 nan 0.000 0.414 1024 L N 3.275 124.296 121.223 -0.337 0.000 2.479 1024 L HA 0.143 4.483 4.340 0.000 0.000 0.270 1024 L C 0.006 176.626 176.870 -0.416 0.000 1.236 1024 L CA 0.109 54.756 54.840 -0.322 0.000 0.823 1024 L CB 0.151 42.210 42.059 0.001 0.000 1.098 1024 L HN 0.519 nan 8.230 nan 0.000 0.500 1025 F N -0.359 119.606 119.950 0.026 0.000 2.443 1025 F HA 0.436 4.963 4.527 0.000 0.000 0.335 1025 F C 0.785 176.611 175.800 0.043 0.000 1.104 1025 F CA -0.392 57.620 58.000 0.020 0.000 1.013 1025 F CB 1.530 40.530 39.000 0.000 0.000 1.136 1025 F HN 0.505 nan 8.300 nan 0.000 0.470 1026 A N 2.441 125.397 122.820 0.225 0.000 1.908 1026 A HA -0.017 4.303 4.320 0.000 0.000 0.217 1026 A C 1.967 179.616 177.584 0.109 0.000 1.378 1026 A CA 0.913 53.030 52.037 0.133 0.000 0.613 1026 A CB -0.744 18.312 19.000 0.093 0.000 1.053 1026 A HN 0.759 nan 8.150 nan 0.000 0.484 1027 D N 0.306 120.760 120.400 0.090 0.000 2.221 1027 D HA -0.198 4.442 4.640 0.000 0.000 0.204 1027 D C 1.549 177.872 176.300 0.038 0.000 0.982 1027 D CA 1.447 55.478 54.000 0.052 0.000 0.857 1027 D CB -0.269 40.553 40.800 0.037 0.000 0.934 1027 D HN 0.531 nan 8.370 nan 0.000 0.475 1028 K N 0.321 120.749 120.400 0.048 0.000 2.044 1028 K HA 0.031 4.351 4.320 0.000 0.000 0.204 1028 K C 1.019 177.646 176.600 0.044 0.000 1.045 1028 K CA 0.960 57.250 56.287 0.004 0.000 0.951 1028 K CB 0.491 32.934 32.500 -0.096 0.000 0.738 1028 K HN 0.150 nan 8.250 nan 0.000 0.443 1029 V N -0.540 119.441 119.914 0.111 0.000 2.380 1029 V HA 0.242 4.362 4.120 0.000 0.000 0.268 1029 V C -2.408 173.753 176.094 0.111 0.000 1.008 1029 V CA -1.564 60.804 62.300 0.114 0.000 0.823 1029 V CB 1.279 33.206 31.823 0.174 0.000 1.053 1029 V HN -0.002 nan 8.190 nan 0.000 0.446 1030 P HA -0.009 nan 4.420 nan 0.000 0.229 1030 P C 0.859 178.183 177.300 0.040 0.000 1.160 1030 P CA 0.923 64.056 63.100 0.055 0.000 0.777 1030 P CB 0.708 32.429 31.700 0.034 0.000 0.814 1031 K N -0.974 119.445 120.400 0.032 0.000 2.399 1031 K HA 0.109 4.429 4.320 0.000 0.000 0.196 1031 K C 1.595 178.175 176.600 -0.033 0.000 1.117 1031 K CA 0.479 56.766 56.287 -0.000 0.000 0.965 1031 K CB 0.342 32.819 32.500 -0.039 0.000 0.983 1031 K HN -0.140 nan 8.250 nan 0.000 0.531 1032 T N 0.464 115.038 114.554 0.034 0.000 2.894 1032 T HA 0.064 4.414 4.350 0.000 0.000 0.258 1032 T C 1.790 176.466 174.700 -0.039 0.000 1.043 1032 T CA 0.978 63.092 62.100 0.024 0.000 1.141 1032 T CB 0.047 68.937 68.868 0.036 0.000 0.873 1032 T HN 0.271 nan 8.240 nan 0.000 0.449 1033 A N 1.637 124.527 122.820 0.116 0.000 1.898 1033 A HA -0.080 4.240 4.320 0.000 0.000 0.216 1033 A C 2.177 179.866 177.584 0.175 0.000 1.181 1033 A CA 1.832 54.016 52.037 0.244 0.000 0.620 1033 A CB -0.600 18.538 19.000 0.229 0.000 0.819 1033 A HN 0.432 nan 8.150 nan 0.000 0.442 1034 E N 0.584 120.836 120.200 0.087 0.000 2.118 1034 E HA -0.234 4.116 4.350 0.000 0.000 0.195 1034 E C 1.801 178.400 176.600 -0.002 0.000 0.992 1034 E CA 1.696 58.120 56.400 0.041 0.000 0.804 1034 E CB -0.379 29.337 29.700 0.027 0.000 0.741 1034 E HN 0.673 nan 8.360 nan 0.000 0.458 1035 N N -0.802 117.872 118.700 -0.042 0.000 2.025 1035 N HA -0.199 4.541 4.740 0.000 0.000 0.194 1035 N C 1.617 177.157 175.510 0.050 0.000 1.044 1035 N CA 1.696 54.678 53.050 -0.113 0.000 0.851 1035 N CB -0.574 37.817 38.487 -0.160 0.000 1.036 1035 N HN 0.263 nan 8.380 nan 0.000 0.422 1036 F N 1.281 121.242 119.950 0.017 0.000 2.216 1036 F HA 0.013 4.540 4.527 0.000 0.000 0.300 1036 F C 2.516 178.392 175.800 0.127 0.000 1.085 1036 F CA 1.122 59.229 58.000 0.178 0.000 1.326 1036 F CB -0.261 38.898 39.000 0.265 0.000 1.027 1036 F HN 0.042 nan 8.300 nan 0.000 0.497 1037 R N 0.477 121.067 120.500 0.151 0.000 2.075 1037 R HA -0.138 4.202 4.340 0.000 0.000 0.230 1037 R C 2.354 178.591 176.300 -0.104 0.000 1.140 1037 R CA 1.470 57.578 56.100 0.015 0.000 0.928 1037 R CB -0.884 29.442 30.300 0.043 0.000 0.834 1037 R HN 0.286 nan 8.270 nan 0.000 0.429 1038 A N 0.659 123.411 122.820 -0.114 0.000 2.131 1038 A HA -0.100 4.220 4.320 0.000 0.000 0.220 1038 A C 2.041 179.448 177.584 -0.295 0.000 1.158 1038 A CA 1.172 53.095 52.037 -0.190 0.000 0.665 1038 A CB -0.305 18.583 19.000 -0.188 0.000 0.795 1038 A HN 0.383 nan 8.150 nan 0.000 0.460 1039 L N -1.860 119.173 121.223 -0.316 0.000 2.286 1039 L HA 0.006 4.346 4.340 0.000 0.000 0.203 1039 L C 2.673 179.276 176.870 -0.444 0.000 1.068 1039 L CA 0.840 55.355 54.840 -0.543 0.000 0.811 1039 L CB -0.369 41.214 42.059 -0.792 0.000 0.989 1039 L HN 0.218 nan 8.230 nan 0.000 0.467 1040 S N -0.412 115.152 115.700 -0.227 0.000 2.383 1040 S HA -0.190 4.280 4.470 0.000 0.000 0.229 1040 S C 2.010 176.521 174.600 -0.148 0.000 1.030 1040 S CA 1.940 60.105 58.200 -0.058 0.000 1.002 1040 S CB -0.284 62.750 63.200 -0.278 0.000 0.829 1040 S HN 0.396 nan 8.310 nan 0.000 0.467 1041 T N 0.198 114.629 114.554 -0.205 0.000 2.701 1041 T HA 0.167 4.517 4.350 0.000 0.000 0.263 1041 T C 1.446 176.015 174.700 -0.218 0.000 1.040 1041 T CA 1.441 63.423 62.100 -0.197 0.000 1.147 1041 T CB -0.602 68.159 68.868 -0.178 0.000 0.865 1041 T HN 0.646 nan 8.240 nan 0.000 0.426 1042 G N 1.194 109.815 108.800 -0.298 0.000 2.167 1042 G HA2 -0.187 3.773 3.960 0.000 0.000 0.194 1042 G HA3 -0.187 3.773 3.960 0.000 0.000 0.194 1042 G C 0.302 174.991 174.900 -0.351 0.000 1.027 1042 G CA 0.362 45.253 45.100 -0.349 0.000 0.717 1042 G HN 0.516 nan 8.290 nan 0.000 0.501 1043 E N -0.436 119.549 120.200 -0.359 0.000 2.527 1043 E HA 0.095 4.445 4.350 0.000 0.000 0.204 1043 E C 1.373 177.748 176.600 -0.376 0.000 1.132 1043 E CA 0.852 57.064 56.400 -0.313 0.000 0.905 1043 E CB -0.013 29.529 29.700 -0.262 0.000 0.875 1043 E HN 0.445 nan 8.360 nan 0.000 0.548 1044 K N -2.069 118.009 120.400 -0.536 0.000 2.850 1044 K HA 0.181 4.501 4.320 0.000 0.000 0.175 1044 K C 0.128 176.457 176.600 -0.452 0.000 1.137 1044 K CA 0.402 56.361 56.287 -0.546 0.000 1.125 1044 K CB 1.327 33.344 32.500 -0.807 0.000 0.766 1044 K HN 0.109 nan 8.250 nan 0.000 0.438 1045 G N 0.996 109.602 108.800 -0.323 0.000 2.199 1045 G HA2 -0.287 3.674 3.960 0.000 0.000 0.254 1045 G HA3 -0.287 3.674 3.960 0.000 0.000 0.254 1045 G C -0.125 174.723 174.900 -0.086 0.000 0.982 1045 G CA 0.693 45.708 45.100 -0.142 0.000 0.632 1045 G HN 0.360 nan 8.290 nan 0.000 0.529 1046 F N -1.776 118.014 119.950 -0.267 0.000 2.631 1046 F HA 0.835 5.362 4.527 -0.000 0.000 0.308 1046 F C 0.251 175.611 175.800 -0.734 0.000 1.097 1046 F CA -0.605 57.102 58.000 -0.488 0.000 0.952 1046 F CB 1.294 40.067 39.000 -0.379 0.000 1.307 1046 F HN 1.187 nan 8.300 nan 0.000 0.450 1047 G N 0.815 109.016 108.800 -0.998 0.000 2.333 1047 G HA2 0.158 4.118 3.960 0.000 0.000 0.288 1047 G HA3 0.158 4.118 3.960 0.000 0.000 0.288 1047 G C -1.359 173.011 174.900 -0.883 0.000 1.286 1047 G CA -0.575 43.908 45.100 -1.029 0.000 0.865 1047 G HN 0.675 nan 8.290 nan 0.000 0.506 1048 Y N 0.604 120.728 120.300 -0.293 0.000 2.632 1048 Y HA 0.203 4.753 4.550 0.001 0.000 0.301 1048 Y C 1.869 177.652 175.900 -0.196 0.000 1.172 1048 Y CA 0.574 58.571 58.100 -0.172 0.000 1.328 1048 Y CB -0.006 38.315 38.460 -0.231 0.000 1.016 1048 Y HN 0.328 nan 8.280 nan 0.000 0.529 1049 K N 0.833 121.174 120.400 -0.099 0.000 2.402 1049 K HA 0.183 4.504 4.320 0.000 0.000 0.279 1049 K C 1.198 177.794 176.600 -0.008 0.000 1.082 1049 K CA 1.028 57.276 56.287 -0.065 0.000 1.080 1049 K CB -0.399 32.045 32.500 -0.093 0.000 0.899 1049 K HN 0.539 nan 8.250 nan 0.000 0.469 1050 G N 2.321 111.135 108.800 0.023 0.000 2.268 1050 G HA2 -0.346 3.614 3.960 0.000 0.000 0.240 1050 G HA3 -0.346 3.614 3.960 0.000 0.000 0.240 1050 G C 0.181 175.160 174.900 0.132 0.000 1.010 1050 G CA 0.327 45.470 45.100 0.072 0.000 0.618 1050 G HN 0.852 nan 8.290 nan 0.000 0.516 1051 S N 0.090 115.871 115.700 0.136 0.000 2.598 1051 S HA 0.553 5.023 4.470 0.000 0.000 0.256 1051 S C 0.940 175.594 174.600 0.090 0.000 1.350 1051 S CA 0.698 58.996 58.200 0.163 0.000 0.984 1051 S CB 1.254 64.561 63.200 0.179 0.000 0.930 1051 S HN 2.026 nan 8.310 nan 0.000 0.577 1052 C N -0.761 118.585 119.300 0.076 0.000 3.235 1052 C HA 0.832 5.292 4.460 0.000 0.000 0.351 1052 C C -0.820 174.061 174.990 -0.181 0.000 1.520 1052 C CA -1.283 57.764 59.018 0.049 0.000 1.474 1052 C CB -0.203 27.648 27.740 0.184 0.000 2.019 1052 C HN 0.753 nan 8.230 nan 0.000 0.446 1053 F N 1.934 121.872 119.950 -0.020 0.000 2.329 1053 F HA 0.362 4.890 4.527 0.001 0.000 0.362 1053 F C 2.015 177.737 175.800 -0.129 0.000 1.113 1053 F CA -0.295 57.612 58.000 -0.154 0.000 1.212 1053 F CB 0.061 39.039 39.000 -0.037 0.000 1.509 1053 F HN 0.741 nan 8.300 nan 0.000 0.546 1054 H N 1.042 120.174 119.070 0.104 0.000 2.462 1054 H HA 0.054 4.610 4.556 0.000 0.000 0.292 1054 H C 0.668 176.054 175.328 0.097 0.000 1.049 1054 H CA 0.413 56.515 56.048 0.090 0.000 1.334 1054 H CB 0.330 30.115 29.762 0.039 0.000 1.404 1054 H HN 0.381 nan 8.280 nan 0.000 0.544 1055 R N 1.080 121.572 120.500 -0.014 0.000 2.412 1055 R HA 0.454 4.794 4.340 0.000 0.000 0.304 1055 R C -1.498 174.846 176.300 0.074 0.000 1.066 1055 R CA -0.330 55.840 56.100 0.117 0.000 0.923 1055 R CB 0.673 31.104 30.300 0.218 0.000 1.156 1055 R HN 0.115 nan 8.270 nan 0.000 0.513 1056 I N 6.240 126.872 120.570 0.104 0.000 2.389 1056 I HA 0.361 4.531 4.170 0.000 0.000 0.288 1056 I C -0.312 175.863 176.117 0.097 0.000 0.999 1056 I CA -0.749 60.605 61.300 0.090 0.000 1.129 1056 I CB 2.001 40.053 38.000 0.086 0.000 1.288 1056 I HN 0.500 nan 8.210 nan 0.000 0.444 1057 I N 8.160 128.792 120.570 0.104 0.000 2.405 1057 I HA 0.306 4.476 4.170 0.000 0.000 0.280 1057 I C -2.382 173.826 176.117 0.151 0.000 1.027 1057 I CA -2.016 59.379 61.300 0.158 0.000 1.161 1057 I CB 1.416 39.591 38.000 0.291 0.000 1.300 1057 I HN 0.170 nan 8.210 nan 0.000 0.463 1058 P HA 0.006 nan 4.420 nan 0.000 0.260 1058 P C 0.956 178.327 177.300 0.118 0.000 1.185 1058 P CA 1.001 64.148 63.100 0.078 0.000 0.763 1058 P CB 0.516 32.243 31.700 0.044 0.000 0.776 1059 G N 2.133 111.005 108.800 0.120 0.000 2.213 1059 G HA2 -0.336 3.624 3.960 0.000 0.000 0.236 1059 G HA3 -0.336 3.624 3.960 0.000 0.000 0.236 1059 G C 0.363 175.425 174.900 0.270 0.000 0.991 1059 G CA 0.189 45.381 45.100 0.153 0.000 0.629 1059 G HN 0.507 nan 8.290 nan 0.000 0.517 1060 F N 0.824 120.831 119.950 0.095 0.000 2.495 1060 F HA 0.728 5.255 4.527 0.000 0.000 0.271 1060 F C 0.534 176.409 175.800 0.125 0.000 0.889 1060 F CA 1.675 59.753 58.000 0.129 0.000 1.129 1060 F CB 0.277 39.358 39.000 0.135 0.000 1.169 1060 F HN 0.534 nan 8.300 nan 0.000 0.781 1061 M N -0.473 118.958 119.600 -0.281 0.000 2.895 1061 M HA 0.489 4.970 4.480 0.000 0.000 0.271 1061 M C -2.003 174.240 176.300 -0.094 0.000 1.174 1061 M CA -1.247 53.880 55.300 -0.290 0.000 0.816 1061 M CB 1.597 33.850 32.600 -0.578 0.000 1.647 1061 M HN -0.095 nan 8.290 nan 0.000 0.506 1062 C N 1.217 120.538 119.300 0.035 0.000 2.408 1062 C HA 0.853 5.313 4.460 0.000 0.000 0.321 1062 C C -0.738 174.414 174.990 0.270 0.000 1.245 1062 C CA -0.350 58.741 59.018 0.121 0.000 1.523 1062 C CB 1.302 29.049 27.740 0.012 0.000 2.178 1062 C HN 0.870 nan 8.230 nan 0.000 0.488 1063 Q N 1.711 121.620 119.800 0.182 0.000 2.365 1063 Q HA 0.733 5.073 4.340 0.000 0.000 0.269 1063 Q C -0.282 175.407 176.000 -0.520 0.000 1.061 1063 Q CA -0.128 55.625 55.803 -0.084 0.000 0.816 1063 Q CB 2.141 30.824 28.738 -0.092 0.000 1.325 1063 Q HN 1.012 nan 8.270 nan 0.000 0.446 1064 G N -0.314 107.853 108.800 -1.054 0.000 2.619 1064 G HA2 0.590 4.550 3.960 0.000 0.000 0.305 1064 G HA3 0.590 4.550 3.960 0.000 0.000 0.305 1064 G C 0.003 174.233 174.900 -1.118 0.000 1.330 1064 G CA -0.019 44.315 45.100 -1.278 0.000 0.789 1064 G HN 1.125 nan 8.290 nan 0.000 0.487 1065 G N -0.813 107.700 108.800 -0.480 0.000 2.380 1065 G HA2 -0.140 3.820 3.960 0.000 0.000 0.197 1065 G HA3 -0.140 3.820 3.960 0.000 0.000 0.197 1065 G C 0.026 175.053 174.900 0.211 0.000 1.001 1065 G CA 0.646 45.844 45.100 0.163 0.000 0.668 1065 G HN 1.013 nan 8.290 nan 0.000 0.483 1066 D N 1.398 121.782 120.400 -0.028 0.000 2.422 1066 D HA 0.473 5.113 4.640 0.000 0.000 0.227 1066 D C 1.434 177.494 176.300 -0.400 0.000 1.190 1066 D CA -0.864 52.968 54.000 -0.280 0.000 0.905 1066 D CB -0.501 40.157 40.800 -0.237 0.000 1.034 1066 D HN 0.326 nan 8.370 nan 0.000 0.507 1067 F N 0.944 120.762 119.950 -0.219 0.000 2.789 1067 F HA 0.181 4.708 4.527 -0.000 0.000 0.300 1067 F C 1.601 177.214 175.800 -0.311 0.000 1.132 1067 F CA -0.306 57.505 58.000 -0.315 0.000 1.404 1067 F CB -0.451 38.510 39.000 -0.066 0.000 1.114 1067 F HN 0.063 nan 8.300 nan 0.000 0.584 1068 T N 0.588 114.930 114.554 -0.353 0.000 2.739 1068 T HA 0.054 4.404 4.350 0.000 0.000 0.246 1068 T C 1.830 176.558 174.700 0.046 0.000 1.058 1068 T CA 1.030 63.060 62.100 -0.116 0.000 1.184 1068 T CB -0.105 68.619 68.868 -0.240 0.000 0.887 1068 T HN 0.205 nan 8.240 nan 0.000 0.408 1069 R N -0.263 120.210 120.500 -0.045 0.000 2.290 1069 R HA 0.165 4.506 4.340 0.000 0.000 0.197 1069 R C -0.363 176.036 176.300 0.166 0.000 0.913 1069 R CA -0.001 56.141 56.100 0.070 0.000 1.040 1069 R CB 0.084 30.364 30.300 -0.033 0.000 0.992 1069 R HN 0.497 nan 8.270 nan 0.000 0.500 1070 H N 0.717 119.749 119.070 -0.063 0.000 2.680 1070 H HA -0.163 4.393 4.556 0.000 0.000 0.328 1070 H C 0.152 175.423 175.328 -0.094 0.000 1.139 1070 H CA 1.017 57.048 56.048 -0.027 0.000 1.124 1070 H CB -1.510 28.269 29.762 0.029 0.000 1.584 1070 H HN 0.595 nan 8.280 nan 0.000 0.410 1071 N N -2.331 116.235 118.700 -0.224 0.000 2.223 1071 N HA 0.170 4.910 4.740 0.000 0.000 0.309 1071 N C 1.227 176.377 175.510 -0.601 0.000 0.844 1071 N CA 0.437 53.309 53.050 -0.295 0.000 0.672 1071 N CB 0.474 38.888 38.487 -0.122 0.000 2.157 1071 N HN 0.634 nan 8.380 nan 0.000 0.984 1072 G N -0.740 107.738 108.800 -0.537 0.000 2.363 1072 G HA2 -0.027 3.933 3.960 0.000 0.000 0.213 1072 G HA3 -0.027 3.933 3.960 0.000 0.000 0.213 1072 G C 0.422 175.203 174.900 -0.198 0.000 1.028 1072 G CA 0.595 45.446 45.100 -0.415 0.000 0.822 1072 G HN 0.777 nan 8.290 nan 0.000 0.536 1073 T N -3.283 111.160 114.554 -0.184 0.000 3.010 1073 T HA 0.512 4.862 4.350 0.000 0.000 0.252 1073 T C 1.663 176.280 174.700 -0.137 0.000 0.963 1073 T CA 1.417 63.443 62.100 -0.124 0.000 0.952 1073 T CB 0.675 69.486 68.868 -0.095 0.000 1.182 1073 T HN 1.061 nan 8.240 nan 0.000 0.495 1074 G N 0.796 109.487 108.800 -0.182 0.000 2.666 1074 G HA2 0.548 4.508 3.960 0.000 0.000 0.207 1074 G HA3 0.548 4.508 3.960 0.000 0.000 0.207 1074 G C 0.634 175.344 174.900 -0.317 0.000 1.481 1074 G CA -0.062 44.901 45.100 -0.229 0.000 1.071 1074 G HN 1.299 nan 8.290 nan 0.000 0.572 1075 G N -1.457 107.024 108.800 -0.533 0.000 2.757 1075 G HA2 0.394 4.354 3.960 0.000 0.000 0.638 1075 G HA3 0.394 4.354 3.960 0.000 0.000 0.638 1075 G C -0.466 174.110 174.900 -0.539 0.000 1.344 1075 G CA 0.342 44.953 45.100 -0.815 0.000 0.855 1075 G HN 1.739 nan 8.290 nan 0.000 0.537 1076 K N -2.057 118.101 120.400 -0.403 0.000 2.768 1076 K HA 0.586 4.906 4.320 0.000 0.000 0.283 1076 K C 0.016 176.663 176.600 0.079 0.000 1.078 1076 K CA -0.200 56.011 56.287 -0.127 0.000 0.920 1076 K CB 0.377 32.757 32.500 -0.201 0.000 1.390 1076 K HN 1.883 nan 8.250 nan 0.000 0.389 1077 S N 1.430 117.202 115.700 0.120 0.000 2.633 1077 S HA 0.250 4.720 4.470 0.000 0.000 0.257 1077 S C 1.411 176.012 174.600 0.002 0.000 1.265 1077 S CA -0.334 57.928 58.200 0.103 0.000 0.980 1077 S CB -0.026 63.297 63.200 0.205 0.000 1.017 1077 S HN 0.834 nan 8.310 nan 0.000 0.577 1078 I N -2.270 118.113 120.570 -0.312 0.000 3.735 1078 I HA 0.246 4.416 4.170 0.000 0.000 0.310 1078 I C -0.441 175.562 176.117 -0.190 0.000 1.270 1078 I CA -0.067 61.109 61.300 -0.208 0.000 1.207 1078 I CB -0.572 37.227 38.000 -0.335 0.000 1.013 1078 I HN 0.446 nan 8.210 nan 0.000 0.452 1079 Y N 2.120 122.464 120.300 0.074 0.000 2.764 1079 Y HA 0.664 5.214 4.550 0.000 0.000 0.350 1079 Y C 1.330 177.269 175.900 0.065 0.000 0.982 1079 Y CA -0.840 57.287 58.100 0.045 0.000 1.431 1079 Y CB -0.052 38.411 38.460 0.004 0.000 1.326 1079 Y HN 0.323 nan 8.280 nan 0.000 0.550 1080 G N 0.658 109.544 108.800 0.144 0.000 5.064 1080 G HA2 -0.292 3.668 3.960 0.000 0.000 0.277 1080 G HA3 -0.292 3.668 3.960 0.000 0.000 0.277 1080 G C 0.975 175.886 174.900 0.019 0.000 1.580 1080 G CA 0.679 45.823 45.100 0.073 0.000 1.109 1080 G HN 0.385 nan 8.290 nan 0.000 0.695 1081 E N -0.081 120.157 120.200 0.062 0.000 2.783 1081 E HA 0.196 4.546 4.350 0.000 0.000 0.205 1081 E C 0.587 177.242 176.600 0.091 0.000 0.955 1081 E CA 0.668 57.084 56.400 0.027 0.000 1.594 1081 E CB 0.883 30.576 29.700 -0.011 0.000 1.686 1081 E HN 0.687 nan 8.360 nan 0.000 0.902 1082 K N 0.684 121.174 120.400 0.150 0.000 2.480 1082 K HA 0.648 4.968 4.320 0.000 0.000 0.258 1082 K C -1.123 175.683 176.600 0.343 0.000 0.990 1082 K CA -0.962 55.430 56.287 0.174 0.000 0.857 1082 K CB 2.186 34.723 32.500 0.062 0.000 1.384 1082 K HN -0.001 nan 8.250 nan 0.000 0.446 1083 F N -1.787 118.229 119.950 0.109 0.000 2.665 1083 F HA 0.302 4.829 4.527 0.000 0.000 0.308 1083 F C -0.506 175.338 175.800 0.073 0.000 1.112 1083 F CA -1.108 56.965 58.000 0.121 0.000 0.972 1083 F CB 1.062 40.213 39.000 0.250 0.000 1.295 1083 F HN 0.797 nan 8.300 nan 0.000 0.440 1084 E N 1.183 121.498 120.200 0.192 0.000 2.516 1084 E HA -0.050 4.300 4.350 0.000 0.000 0.270 1084 E C -0.995 175.596 176.600 -0.015 0.000 1.130 1084 E CA 0.011 56.456 56.400 0.074 0.000 1.023 1084 E CB 0.323 30.086 29.700 0.104 0.000 1.004 1084 E HN 0.566 nan 8.360 nan 0.000 0.463 1085 D N 2.011 122.397 120.400 -0.024 0.000 2.338 1085 D HA -0.038 4.603 4.640 0.000 0.000 0.255 1085 D C 0.744 176.961 176.300 -0.139 0.000 1.237 1085 D CA 0.123 54.053 54.000 -0.115 0.000 0.883 1085 D CB 1.285 42.110 40.800 0.042 0.000 1.087 1085 D HN 0.547 nan 8.370 nan 0.000 0.485 1086 E N 3.914 124.045 120.200 -0.116 0.000 2.026 1086 E HA -0.258 4.093 4.350 0.000 0.000 0.206 1086 E C 0.139 176.646 176.600 -0.155 0.000 1.028 1086 E CA 1.859 58.233 56.400 -0.045 0.000 0.845 1086 E CB 0.231 29.944 29.700 0.021 0.000 0.772 1086 E HN 0.724 nan 8.360 nan 0.000 0.462 1087 N N -3.531 114.964 118.700 -0.342 0.000 3.308 1087 N HA 0.248 4.988 4.740 0.000 0.000 0.276 1087 N C -1.187 173.962 175.510 -0.602 0.000 1.533 1087 N CA -0.571 52.301 53.050 -0.297 0.000 0.878 1087 N CB -0.051 38.379 38.487 -0.096 0.000 1.566 1087 N HN 0.012 nan 8.380 nan 0.000 0.546 1088 F N -0.475 119.507 119.950 0.053 0.000 2.733 1088 F HA 0.518 5.046 4.527 0.000 0.000 0.380 1088 F C 0.722 176.545 175.800 0.039 0.000 1.324 1088 F CA -0.636 57.401 58.000 0.061 0.000 1.178 1088 F CB -0.022 39.017 39.000 0.066 0.000 1.093 1088 F HN 0.429 nan 8.300 nan 0.000 0.512 1089 I N -0.443 120.180 120.570 0.088 0.000 2.394 1089 I HA -0.145 4.025 4.170 0.000 0.000 0.251 1089 I C 0.835 176.959 176.117 0.010 0.000 1.136 1089 I CA 1.139 62.463 61.300 0.041 0.000 1.425 1089 I CB 0.096 38.091 38.000 -0.008 0.000 1.079 1089 I HN 0.033 nan 8.210 nan 0.000 0.425 1090 L N 1.380 122.599 121.223 -0.007 0.000 2.322 1090 L HA 0.363 4.703 4.340 0.000 0.000 0.279 1090 L C -0.323 176.557 176.870 0.015 0.000 1.036 1090 L CA -0.391 54.413 54.840 -0.061 0.000 0.807 1090 L CB 1.376 43.330 42.059 -0.175 0.000 1.226 1090 L HN 0.035 nan 8.230 nan 0.000 0.433 1091 K N 2.117 122.521 120.400 0.005 0.000 2.267 1091 K HA 0.365 4.685 4.320 0.000 0.000 0.246 1091 K C -0.644 175.974 176.600 0.030 0.000 0.954 1091 K CA -0.840 55.502 56.287 0.091 0.000 0.824 1091 K CB 1.385 33.950 32.500 0.107 0.000 1.167 1091 K HN 0.550 nan 8.250 nan 0.000 0.431 1092 H N 2.431 121.507 119.070 0.010 0.000 3.981 1092 H HA -0.041 4.515 4.556 0.000 0.000 0.208 1092 H C 0.814 176.122 175.328 -0.033 0.000 1.611 1092 H CA 0.133 56.168 56.048 -0.022 0.000 1.470 1092 H CB -0.641 29.095 29.762 -0.045 0.000 1.777 1092 H HN 0.734 nan 8.280 nan 0.000 0.727 1093 T N -1.037 113.546 114.554 0.049 0.000 2.833 1093 T HA 0.060 4.410 4.350 0.000 0.000 0.269 1093 T C 1.262 175.983 174.700 0.035 0.000 1.054 1093 T CA 0.636 62.757 62.100 0.035 0.000 1.135 1093 T CB 0.450 69.326 68.868 0.013 0.000 0.869 1093 T HN 0.605 nan 8.240 nan 0.000 0.466 1094 G N 0.573 109.391 108.800 0.030 0.000 2.342 1094 G HA2 0.491 4.451 3.960 0.000 0.000 0.297 1094 G HA3 0.491 4.451 3.960 0.000 0.000 0.297 1094 G C -3.349 171.568 174.900 0.028 0.000 1.313 1094 G CA -1.271 43.850 45.100 0.035 0.000 0.830 1094 G HN -0.028 nan 8.290 nan 0.000 0.506 1095 P HA 0.300 nan 4.420 nan 0.000 0.265 1095 P C 1.099 178.401 177.300 0.003 0.000 1.187 1095 P CA 2.232 65.347 63.100 0.024 0.000 0.766 1095 P CB 0.833 32.547 31.700 0.023 0.000 0.820 1096 G N 2.257 111.058 108.800 0.000 0.000 2.241 1096 G HA2 -0.228 3.733 3.960 0.000 0.000 0.244 1096 G HA3 -0.228 3.733 3.960 0.000 0.000 0.244 1096 G C 0.312 175.184 174.900 -0.046 0.000 0.998 1096 G CA -0.485 44.608 45.100 -0.011 0.000 0.621 1096 G HN 0.501 nan 8.290 nan 0.000 0.519 1097 I N 1.587 122.114 120.570 -0.073 0.000 2.742 1097 I HA 0.163 4.333 4.170 0.000 0.000 0.287 1097 I C 0.658 176.597 176.117 -0.297 0.000 1.186 1097 I CA -0.096 61.108 61.300 -0.159 0.000 1.417 1097 I CB 0.640 38.553 38.000 -0.144 0.000 1.377 1097 I HN 0.240 nan 8.210 nan 0.000 0.556 1098 L N 7.541 128.491 121.223 -0.454 0.000 2.289 1098 L HA 0.431 4.771 4.340 0.000 0.000 0.285 1098 L C -0.050 176.315 176.870 -0.842 0.000 1.049 1098 L CA 0.535 54.935 54.840 -0.734 0.000 0.804 1098 L CB 1.401 42.797 42.059 -1.105 0.000 1.195 1098 L HN 0.613 nan 8.230 nan 0.000 0.428 1099 S N 4.635 119.871 115.700 -0.774 0.000 2.556 1099 S HA 0.624 5.094 4.470 0.000 0.000 0.271 1099 S C -0.809 173.713 174.600 -0.129 0.000 1.135 1099 S CA -0.808 57.104 58.200 -0.480 0.000 0.858 1099 S CB 1.106 63.878 63.200 -0.714 0.000 1.114 1099 S HN 0.567 nan 8.310 nan 0.000 0.468 1100 M N 3.186 122.973 119.600 0.312 0.000 2.217 1100 M HA 0.350 4.830 4.480 0.000 0.000 0.352 1100 M C 0.437 177.044 176.300 0.512 0.000 1.376 1100 M CA -0.178 55.319 55.300 0.328 0.000 1.107 1100 M CB 0.245 32.927 32.600 0.136 0.000 1.723 1100 M HN 0.774 nan 8.290 nan 0.000 0.461 1101 A N 5.031 128.139 122.820 0.479 0.000 2.316 1101 A HA 0.678 4.998 4.320 0.000 0.000 0.284 1101 A C 0.151 177.942 177.584 0.345 0.000 1.115 1101 A CA -0.435 51.895 52.037 0.489 0.000 0.812 1101 A CB 0.435 19.636 19.000 0.335 0.000 1.064 1101 A HN 0.935 nan 8.150 nan 0.000 0.489 1102 N N -0.979 117.930 118.700 0.348 0.000 3.449 1102 N HA 0.645 5.386 4.740 0.000 0.000 0.312 1102 N C -0.999 174.586 175.510 0.125 0.000 1.582 1102 N CA -0.037 53.116 53.050 0.171 0.000 0.850 1102 N CB 1.118 39.674 38.487 0.114 0.000 1.822 1102 N HN 0.966 nan 8.380 nan 0.000 0.577 1103 A N -0.720 122.132 122.820 0.053 0.000 3.317 1103 A HA 0.773 5.093 4.320 0.000 0.000 0.307 1103 A C 0.662 178.249 177.584 0.005 0.000 1.003 1103 A CA 0.160 52.216 52.037 0.031 0.000 0.882 1103 A CB -1.020 17.990 19.000 0.018 0.000 1.136 1103 A HN 1.824 nan 8.150 nan 0.000 0.488 1104 G N 1.274 110.064 108.800 -0.015 0.000 2.681 1104 G HA2 -0.056 3.904 3.960 0.000 0.000 0.220 1104 G HA3 -0.056 3.904 3.960 0.000 0.000 0.220 1104 G C -3.147 171.744 174.900 -0.016 0.000 1.353 1104 G CA -0.556 44.525 45.100 -0.031 0.000 0.872 1104 G HN 0.489 nan 8.290 nan 0.000 0.557 1105 P HA 0.277 nan 4.420 nan 0.000 0.271 1105 P C 0.260 177.577 177.300 0.028 0.000 1.218 1105 P CA 0.365 63.490 63.100 0.042 0.000 0.780 1105 P CB 0.296 32.020 31.700 0.041 0.000 0.901 1106 N N -0.515 118.202 118.700 0.029 0.000 2.747 1106 N HA -0.132 4.609 4.740 0.000 0.000 0.249 1106 N C -0.292 175.192 175.510 -0.045 0.000 1.107 1106 N CA 1.567 54.612 53.050 -0.009 0.000 0.707 1106 N CB -2.039 36.459 38.487 0.020 0.000 1.054 1106 N HN 0.587 nan 8.380 nan 0.000 0.555 1107 T N -3.147 111.366 114.554 -0.068 0.000 3.393 1107 T HA 0.219 4.569 4.350 0.000 0.000 0.255 1107 T C -0.143 174.484 174.700 -0.121 0.000 1.008 1107 T CA -0.680 61.379 62.100 -0.069 0.000 1.053 1107 T CB 0.146 68.999 68.868 -0.024 0.000 1.120 1107 T HN -0.003 nan 8.240 nan 0.000 0.538 1108 N N 1.433 119.952 118.700 -0.302 0.000 2.420 1108 N HA 0.406 5.146 4.740 0.000 0.000 0.249 1108 N C 0.753 176.109 175.510 -0.256 0.000 1.033 1108 N CA -0.087 52.698 53.050 -0.441 0.000 0.944 1108 N CB 1.885 39.694 38.487 -1.130 0.000 1.113 1108 N HN 0.604 nan 8.380 nan 0.000 0.502 1109 G N 0.976 109.752 108.800 -0.040 0.000 3.223 1109 G HA2 0.027 3.988 3.960 0.000 0.000 0.198 1109 G HA3 0.027 3.988 3.960 0.000 0.000 0.198 1109 G C 0.819 175.828 174.900 0.181 0.000 1.980 1109 G CA 0.017 45.154 45.100 0.062 0.000 0.828 1109 G HN 0.499 nan 8.290 nan 0.000 0.680 1110 S N -1.082 114.719 115.700 0.167 0.000 2.559 1110 S HA 0.257 4.728 4.470 0.000 0.000 0.226 1110 S C 0.729 175.636 174.600 0.513 0.000 1.030 1110 S CA -0.195 58.230 58.200 0.374 0.000 0.956 1110 S CB 0.128 63.499 63.200 0.285 0.000 0.900 1110 S HN 0.435 nan 8.310 nan 0.000 0.510 1111 Q N 1.261 121.214 119.800 0.254 0.000 2.364 1111 Q HA 0.513 4.853 4.340 0.000 0.000 0.267 1111 Q C -0.738 175.416 176.000 0.256 0.000 0.999 1111 Q CA -0.022 55.878 55.803 0.162 0.000 0.886 1111 Q CB 0.526 29.305 28.738 0.069 0.000 1.243 1111 Q HN 0.653 nan 8.270 nan 0.000 0.415 1112 F N -0.285 119.792 119.950 0.211 0.000 2.745 1112 F HA 0.760 5.287 4.527 0.000 0.000 0.316 1112 F C -1.584 174.349 175.800 0.222 0.000 1.155 1112 F CA -1.767 56.353 58.000 0.199 0.000 0.937 1112 F CB 1.057 40.158 39.000 0.168 0.000 1.361 1112 F HN 0.413 nan 8.300 nan 0.000 0.472 1113 F N -0.200 119.876 119.950 0.209 0.000 2.613 1113 F HA 0.826 5.353 4.527 0.000 0.000 0.310 1113 F C -1.829 174.090 175.800 0.198 0.000 1.085 1113 F CA -1.904 56.156 58.000 0.100 0.000 0.945 1113 F CB 1.517 40.459 39.000 -0.097 0.000 1.298 1113 F HN 0.491 nan 8.300 nan 0.000 0.455 1114 I N 2.971 123.716 120.570 0.291 0.000 2.328 1114 I HA 0.320 4.490 4.170 0.000 0.000 0.287 1114 I C -0.535 175.651 176.117 0.116 0.000 1.012 1114 I CA -0.666 60.721 61.300 0.145 0.000 1.195 1114 I CB 1.064 39.226 38.000 0.270 0.000 1.350 1114 I HN 0.680 nan 8.210 nan 0.000 0.464 1115 C N 3.733 123.067 119.300 0.058 0.000 2.662 1115 C HA 0.221 4.681 4.460 0.000 0.000 0.420 1115 C C 1.638 176.655 174.990 0.045 0.000 1.314 1115 C CA -0.236 58.824 59.018 0.070 0.000 1.963 1115 C CB 0.050 27.845 27.740 0.092 0.000 2.686 1115 C HN 0.855 nan 8.230 nan 0.000 0.609 1116 T N -1.497 113.087 114.554 0.051 0.000 3.296 1116 T HA 0.606 4.956 4.350 0.000 0.000 0.285 1116 T C -0.220 174.533 174.700 0.087 0.000 1.014 1116 T CA 0.336 62.469 62.100 0.055 0.000 0.920 1116 T CB -0.067 68.826 68.868 0.041 0.000 1.143 1116 T HN 1.339 nan 8.240 nan 0.000 0.522 1117 A N 0.787 123.672 122.820 0.109 0.000 2.490 1117 A HA 0.641 4.961 4.320 0.000 0.000 0.292 1117 A C -1.475 176.181 177.584 0.120 0.000 1.047 1117 A CA -1.209 50.906 52.037 0.130 0.000 0.632 1117 A CB 0.614 19.730 19.000 0.194 0.000 1.323 1117 A HN 0.301 nan 8.150 nan 0.000 0.448 1118 K N 1.076 121.544 120.400 0.113 0.000 2.349 1118 K HA 0.401 4.721 4.320 0.000 0.000 0.289 1118 K C 0.156 176.751 176.600 -0.008 0.000 1.064 1118 K CA 0.781 57.111 56.287 0.071 0.000 0.947 1118 K CB 0.256 32.804 32.500 0.081 0.000 1.007 1118 K HN 0.802 nan 8.250 nan 0.000 0.478 1119 T N 1.897 116.347 114.554 -0.173 0.000 3.326 1119 T HA 0.074 4.424 4.350 0.000 0.000 0.274 1119 T C 0.943 175.113 174.700 -0.883 0.000 1.608 1119 T CA -0.735 60.880 62.100 -0.808 0.000 1.433 1119 T CB 0.459 69.078 68.868 -0.415 0.000 1.034 1119 T HN 0.723 nan 8.240 nan 0.000 0.694 1120 E N 1.829 121.739 120.200 -0.483 0.000 2.118 1120 E HA -0.231 4.119 4.350 0.000 0.000 0.195 1120 E C 1.466 177.990 176.600 -0.126 0.000 0.992 1120 E CA 1.352 57.661 56.400 -0.152 0.000 0.804 1120 E CB -0.917 28.827 29.700 0.073 0.000 0.741 1120 E HN 0.960 nan 8.360 nan 0.000 0.458 1121 W N 1.400 122.697 121.300 -0.004 0.000 2.468 1121 W HA 0.069 4.729 4.660 0.000 0.000 0.262 1121 W C 1.792 178.283 176.519 -0.047 0.000 1.241 1121 W CA 0.246 57.575 57.345 -0.027 0.000 1.232 1121 W CB -0.715 28.720 29.460 -0.041 0.000 1.124 1121 W HN -0.101 nan 8.180 nan 0.000 0.597 1122 L N 1.172 122.074 121.223 -0.534 0.000 2.492 1122 L HA 0.019 4.359 4.340 0.000 0.000 0.223 1122 L C 0.341 177.030 176.870 -0.302 0.000 1.132 1122 L CA 0.248 54.811 54.840 -0.462 0.000 0.850 1122 L CB -0.898 40.624 42.059 -0.895 0.000 0.966 1122 L HN -0.173 nan 8.230 nan 0.000 0.454 1123 D N 1.171 121.480 120.400 -0.153 0.000 2.450 1123 D HA 0.241 4.881 4.640 0.000 0.000 0.247 1123 D C 1.265 177.582 176.300 0.027 0.000 1.162 1123 D CA 1.188 55.263 54.000 0.125 0.000 0.879 1123 D CB 1.192 42.070 40.800 0.129 0.000 1.163 1123 D HN 0.262 nan 8.370 nan 0.000 0.472 1124 G N 2.889 111.697 108.800 0.014 0.000 2.317 1124 G HA2 -0.378 3.583 3.960 0.000 0.000 0.227 1124 G HA3 -0.378 3.583 3.960 0.000 0.000 0.227 1124 G C 1.196 175.540 174.900 -0.927 0.000 1.042 1124 G CA 0.339 45.169 45.100 -0.451 0.000 0.623 1124 G HN 0.494 nan 8.290 nan 0.000 0.509 1125 K N -0.025 120.159 120.400 -0.361 0.000 2.211 1125 K HA 0.163 4.483 4.320 0.000 0.000 0.201 1125 K C 0.451 176.937 176.600 -0.189 0.000 1.052 1125 K CA 0.660 56.745 56.287 -0.337 0.000 0.973 1125 K CB 0.098 32.484 32.500 -0.190 0.000 0.766 1125 K HN 0.540 nan 8.250 nan 0.000 0.466 1126 H N 0.022 119.318 119.070 0.378 0.000 2.589 1126 H HA 0.197 4.753 4.556 0.000 0.000 0.351 1126 H C -0.920 174.853 175.328 0.742 0.000 1.074 1126 H CA -0.817 55.611 56.048 0.633 0.000 1.203 1126 H CB 1.904 32.066 29.762 0.666 0.000 1.558 1126 H HN -0.244 nan 8.280 nan 0.000 0.522 1127 V N 4.516 124.774 119.914 0.574 0.000 2.421 1127 V HA -0.021 4.099 4.120 0.000 0.000 0.271 1127 V C 0.535 176.760 176.094 0.219 0.000 1.031 1127 V CA -0.221 62.184 62.300 0.176 0.000 1.032 1127 V CB 0.416 32.187 31.823 -0.087 0.000 1.009 1127 V HN 0.404 nan 8.190 nan 0.000 0.477 1128 V N 7.561 127.536 119.914 0.103 0.000 2.461 1128 V HA 0.285 4.405 4.120 0.000 0.000 0.275 1128 V C 0.350 176.515 176.094 0.118 0.000 1.047 1128 V CA -0.034 62.239 62.300 -0.046 0.000 0.955 1128 V CB 0.725 32.403 31.823 -0.243 0.000 0.988 1128 V HN 0.904 nan 8.190 nan 0.000 0.471 1129 F N 2.249 122.166 119.950 -0.055 0.000 2.837 1129 F HA 0.831 5.358 4.527 0.001 0.000 0.328 1129 F C 0.279 176.144 175.800 0.108 0.000 1.173 1129 F CA -0.397 57.659 58.000 0.094 0.000 1.160 1129 F CB 0.274 39.266 39.000 -0.013 0.000 1.115 1129 F HN 0.580 nan 8.300 nan 0.000 0.512 1130 G N 0.518 109.070 108.800 -0.412 0.000 2.349 1130 G HA2 0.473 4.434 3.960 0.000 0.000 0.294 1130 G HA3 0.473 4.434 3.960 0.000 0.000 0.294 1130 G C -2.395 172.251 174.900 -0.424 0.000 1.380 1130 G CA -1.033 43.623 45.100 -0.741 0.000 0.811 1130 G HN 0.319 nan 8.290 nan 0.000 0.519 1131 K N -0.225 119.936 120.400 -0.398 0.000 2.557 1131 K HA 0.522 4.843 4.320 0.000 0.000 0.261 1131 K C -0.754 175.801 176.600 -0.075 0.000 0.932 1131 K CA -0.720 55.470 56.287 -0.161 0.000 0.829 1131 K CB 2.616 35.088 32.500 -0.046 0.000 1.358 1131 K HN 0.479 nan 8.250 nan 0.000 0.430 1132 V N 4.864 124.772 119.914 -0.010 0.000 2.617 1132 V HA -0.041 4.079 4.120 0.000 0.000 0.304 1132 V C 1.180 177.181 176.094 -0.155 0.000 1.040 1132 V CA 0.772 62.998 62.300 -0.123 0.000 1.149 1132 V CB 1.033 32.781 31.823 -0.126 0.000 0.914 1132 V HN 0.822 nan 8.190 nan 0.000 0.487 1133 K N 2.535 122.804 120.400 -0.218 0.000 2.141 1133 K HA 0.161 4.481 4.320 0.000 0.000 0.202 1133 K C 0.698 177.212 176.600 -0.144 0.000 1.045 1133 K CA 0.575 56.769 56.287 -0.155 0.000 0.971 1133 K CB 0.321 32.733 32.500 -0.148 0.000 0.795 1133 K HN 0.654 nan 8.250 nan 0.000 0.459 1134 E N -1.531 118.557 120.200 -0.186 0.000 2.407 1134 E HA 0.246 4.596 4.350 0.000 0.000 0.279 1134 E C -0.778 175.714 176.600 -0.180 0.000 1.012 1134 E CA 0.210 56.521 56.400 -0.148 0.000 0.800 1134 E CB 2.026 31.652 29.700 -0.123 0.000 1.276 1134 E HN 0.286 nan 8.360 nan 0.000 0.452 1135 G N 2.151 110.872 108.800 -0.131 0.000 2.134 1135 G HA2 -0.263 3.697 3.960 0.000 0.000 0.209 1135 G HA3 -0.263 3.697 3.960 0.000 0.000 0.209 1135 G C 0.582 175.416 174.900 -0.110 0.000 0.993 1135 G CA 0.494 45.522 45.100 -0.120 0.000 0.669 1135 G HN 0.375 nan 8.290 nan 0.000 0.519 1136 M N 2.040 121.579 119.600 -0.101 0.000 2.686 1136 M HA 0.138 4.618 4.480 0.000 0.000 0.246 1136 M C 2.058 178.325 176.300 -0.055 0.000 1.096 1136 M CA 1.471 56.726 55.300 -0.075 0.000 1.076 1136 M CB -0.597 31.965 32.600 -0.064 0.000 1.504 1136 M HN 0.546 nan 8.290 nan 0.000 0.524 1137 N N -0.742 117.926 118.700 -0.055 0.000 2.402 1137 N HA -0.073 4.667 4.740 0.000 0.000 0.174 1137 N C 1.292 176.777 175.510 -0.042 0.000 1.027 1137 N CA 0.693 53.717 53.050 -0.044 0.000 0.891 1137 N CB -0.156 38.308 38.487 -0.039 0.000 1.016 1137 N HN 0.293 nan 8.380 nan 0.000 0.439 1138 I N 1.565 122.112 120.570 -0.039 0.000 2.439 1138 I HA -0.066 4.104 4.170 0.000 0.000 0.251 1138 I C 2.373 178.470 176.117 -0.034 0.000 1.139 1138 I CA 0.408 61.696 61.300 -0.020 0.000 1.438 1138 I CB -0.731 37.267 38.000 -0.004 0.000 1.085 1138 I HN -0.087 nan 8.210 nan 0.000 0.427 1139 V N 0.935 120.821 119.914 -0.046 0.000 2.270 1139 V HA -0.235 3.885 4.120 0.000 0.000 0.245 1139 V C 2.194 178.242 176.094 -0.076 0.000 1.043 1139 V CA 1.577 63.843 62.300 -0.057 0.000 1.014 1139 V CB -0.688 31.118 31.823 -0.028 0.000 0.645 1139 V HN 0.397 nan 8.190 nan 0.000 0.447 1140 E N -0.082 120.079 120.200 -0.065 0.000 2.463 1140 E HA -0.089 4.261 4.350 0.000 0.000 0.201 1140 E C 1.905 178.433 176.600 -0.120 0.000 1.045 1140 E CA 0.850 57.204 56.400 -0.076 0.000 0.872 1140 E CB -0.124 29.544 29.700 -0.055 0.000 0.797 1140 E HN 0.622 nan 8.360 nan 0.000 0.538 1141 A N 0.062 122.806 122.820 -0.128 0.000 2.140 1141 A HA 0.103 4.423 4.320 0.000 0.000 0.209 1141 A C 1.861 179.251 177.584 -0.322 0.000 1.181 1141 A CA -0.042 51.882 52.037 -0.188 0.000 0.824 1141 A CB 0.086 19.040 19.000 -0.076 0.000 0.879 1141 A HN 0.098 nan 8.150 nan 0.000 0.480 1142 M N -0.434 119.053 119.600 -0.187 0.000 2.562 1142 M HA -0.005 4.476 4.480 0.000 0.000 0.257 1142 M C 1.491 177.665 176.300 -0.209 0.000 1.099 1142 M CA 0.756 55.985 55.300 -0.118 0.000 1.099 1142 M CB -0.150 32.372 32.600 -0.129 0.000 1.427 1142 M HN 0.437 nan 8.290 nan 0.000 0.489 1143 E N 0.611 120.658 120.200 -0.255 0.000 2.107 1143 E HA -0.139 4.211 4.350 0.000 0.000 0.191 1143 E C 1.865 178.303 176.600 -0.270 0.000 0.982 1143 E CA 0.606 56.894 56.400 -0.186 0.000 0.809 1143 E CB -0.062 29.566 29.700 -0.120 0.000 0.756 1143 E HN 0.392 nan 8.360 nan 0.000 0.459 1144 R N 0.209 120.387 120.500 -0.536 0.000 2.397 1144 R HA -0.111 4.229 4.340 0.000 0.000 0.213 1144 R C 0.149 176.203 176.300 -0.410 0.000 1.102 1144 R CA 0.692 56.470 56.100 -0.537 0.000 1.040 1144 R CB 0.056 29.949 30.300 -0.678 0.000 0.844 1144 R HN 0.065 nan 8.270 nan 0.000 0.478 1145 F N -1.858 118.100 119.950 0.013 0.000 2.764 1145 F HA 0.418 4.945 4.527 0.000 0.000 0.310 1145 F C 1.038 176.857 175.800 0.031 0.000 1.124 1145 F CA -0.644 57.369 58.000 0.021 0.000 1.252 1145 F CB 0.265 39.277 39.000 0.019 0.000 1.010 1145 F HN -0.072 nan 8.300 nan 0.000 0.518 1146 G N 0.085 108.959 108.800 0.123 0.000 2.782 1146 G HA2 0.674 4.635 3.960 0.000 0.000 0.201 1146 G HA3 0.674 4.635 3.960 0.000 0.000 0.201 1146 G C -0.365 174.592 174.900 0.095 0.000 1.374 1146 G CA 0.090 45.253 45.100 0.105 0.000 1.039 1146 G HN 0.257 nan 8.290 nan 0.000 0.576 1147 S N -3.003 112.748 115.700 0.086 0.000 2.671 1147 S HA 0.373 4.843 4.470 0.000 0.000 0.270 1147 S C 0.693 175.338 174.600 0.076 0.000 1.166 1147 S CA -0.705 57.541 58.200 0.076 0.000 0.868 1147 S CB 1.259 64.504 63.200 0.075 0.000 1.190 1147 S HN 0.370 nan 8.310 nan 0.000 0.494 1148 R N 1.761 122.298 120.500 0.062 0.000 2.062 1148 R HA -0.012 4.328 4.340 0.000 0.000 0.229 1148 R C 1.920 178.258 176.300 0.064 0.000 1.128 1148 R CA 2.198 58.331 56.100 0.055 0.000 0.960 1148 R CB -1.537 28.784 30.300 0.035 0.000 0.855 1148 R HN 0.927 nan 8.270 nan 0.000 0.432 1149 N N -1.089 117.648 118.700 0.062 0.000 2.446 1149 N HA -0.006 4.734 4.740 0.000 0.000 0.179 1149 N C 0.956 176.520 175.510 0.090 0.000 1.054 1149 N CA 1.042 54.132 53.050 0.066 0.000 0.905 1149 N CB 0.395 38.914 38.487 0.054 0.000 0.973 1149 N HN 0.259 nan 8.380 nan 0.000 0.448 1150 G N -0.039 108.821 108.800 0.100 0.000 2.184 1150 G HA2 -0.290 3.670 3.960 0.000 0.000 0.206 1150 G HA3 -0.290 3.670 3.960 0.000 0.000 0.206 1150 G C -0.218 174.752 174.900 0.117 0.000 0.995 1150 G CA -0.089 45.080 45.100 0.116 0.000 0.651 1150 G HN 0.537 nan 8.290 nan 0.000 0.511 1151 K N 1.734 122.196 120.400 0.104 0.000 2.379 1151 K HA 0.437 4.757 4.320 0.000 0.000 0.284 1151 K C 0.261 176.929 176.600 0.113 0.000 1.044 1151 K CA 0.089 56.439 56.287 0.105 0.000 0.974 1151 K CB 0.196 32.746 32.500 0.083 0.000 0.962 1151 K HN 0.030 nan 8.250 nan 0.000 0.474 1152 T N 3.493 118.123 114.554 0.126 0.000 2.761 1152 T HA -0.012 4.338 4.350 0.000 0.000 0.287 1152 T C 1.041 175.810 174.700 0.115 0.000 0.931 1152 T CA 0.022 62.204 62.100 0.138 0.000 1.164 1152 T CB 0.637 69.591 68.868 0.144 0.000 0.876 1152 T HN 0.608 nan 8.240 nan 0.000 0.534 1153 S N 3.168 118.953 115.700 0.142 0.000 2.500 1153 S HA -0.033 4.437 4.470 0.000 0.000 0.239 1153 S C 1.331 175.960 174.600 0.048 0.000 0.989 1153 S CA 1.044 59.314 58.200 0.116 0.000 0.951 1153 S CB 0.145 63.452 63.200 0.177 0.000 0.759 1153 S HN 0.616 nan 8.310 nan 0.000 0.523 1154 K N -0.249 120.154 120.400 0.006 0.000 3.157 1154 K HA 0.410 4.731 4.320 0.000 0.000 0.309 1154 K C -0.812 175.762 176.600 -0.043 0.000 1.183 1154 K CA -0.492 55.738 56.287 -0.095 0.000 1.198 1154 K CB 0.446 32.744 32.500 -0.337 0.000 3.317 1154 K HN -0.169 nan 8.250 nan 0.000 1.071 1155 K N 1.900 122.260 120.400 -0.067 0.000 2.745 1155 K HA 0.230 4.550 4.320 0.000 0.000 0.293 1155 K C -1.862 174.756 176.600 0.031 0.000 1.271 1155 K CA -0.010 56.283 56.287 0.010 0.000 1.060 1155 K CB 0.309 32.811 32.500 0.004 0.000 1.394 1155 K HN 0.286 nan 8.250 nan 0.000 0.537 1156 I N 3.298 123.934 120.570 0.110 0.000 2.337 1156 I HA 0.336 4.506 4.170 0.000 0.000 0.291 1156 I C 0.090 176.355 176.117 0.247 0.000 1.046 1156 I CA -0.202 61.200 61.300 0.170 0.000 1.324 1156 I CB 0.465 38.587 38.000 0.203 0.000 1.409 1156 I HN 0.462 nan 8.210 nan 0.000 0.494 1157 T N 6.610 121.284 114.554 0.200 0.000 2.932 1157 T HA 0.588 4.938 4.350 0.000 0.000 0.289 1157 T C 0.531 175.345 174.700 0.189 0.000 1.039 1157 T CA -0.473 61.739 62.100 0.187 0.000 1.024 1157 T CB 2.304 71.242 68.868 0.116 0.000 1.090 1157 T HN 0.316 nan 8.240 nan 0.000 0.496 1158 I N 2.576 123.215 120.570 0.115 0.000 2.243 1158 I HA 0.215 4.385 4.170 0.000 0.000 0.289 1158 I C 1.577 177.719 176.117 0.042 0.000 1.140 1158 I CA -0.447 60.870 61.300 0.028 0.000 1.289 1158 I CB 0.322 38.177 38.000 -0.242 0.000 1.498 1158 I HN 0.857 nan 8.210 nan 0.000 0.561 1159 A N 3.361 126.234 122.820 0.090 0.000 2.194 1159 A HA -0.131 4.189 4.320 0.000 0.000 0.220 1159 A C 0.727 178.358 177.584 0.080 0.000 1.162 1159 A CA 1.475 53.561 52.037 0.082 0.000 0.674 1159 A CB -0.217 18.839 19.000 0.093 0.000 0.789 1159 A HN 0.682 nan 8.150 nan 0.000 0.470 1160 D N -3.829 116.625 120.400 0.089 0.000 2.926 1160 D HA 0.383 5.023 4.640 0.000 0.000 0.282 1160 D C -1.661 174.684 176.300 0.074 0.000 1.201 1160 D CA 0.571 54.621 54.000 0.084 0.000 0.735 1160 D CB 1.123 42.012 40.800 0.149 0.000 1.257 1160 D HN 0.607 nan 8.370 nan 0.000 0.428 1161 C N -0.384 118.877 119.300 -0.066 0.000 3.249 1161 C HA 0.991 5.451 4.460 0.000 0.000 0.358 1161 C C -0.099 174.550 174.990 -0.568 0.000 1.187 1161 C CA -0.095 58.739 59.018 -0.307 0.000 1.170 1161 C CB 1.075 28.862 27.740 0.078 0.000 1.478 1161 C HN 0.923 nan 8.230 nan 0.000 0.508 1162 G N 0.314 108.494 108.800 -1.033 0.000 2.349 1162 G HA2 0.533 4.494 3.960 0.000 0.000 0.294 1162 G HA3 0.533 4.494 3.960 0.000 0.000 0.294 1162 G C -2.454 172.221 174.900 -0.375 0.000 1.380 1162 G CA -0.450 44.316 45.100 -0.558 0.000 0.811 1162 G HN 1.089 nan 8.290 nan 0.000 0.519 1163 Q N -0.114 119.645 119.800 -0.068 0.000 2.325 1163 Q HA 0.537 4.877 4.340 0.000 0.000 0.262 1163 Q C 0.200 176.287 176.000 0.145 0.000 0.968 1163 Q CA -0.613 55.220 55.803 0.050 0.000 0.877 1163 Q CB 1.390 30.130 28.738 0.004 0.000 1.253 1163 Q HN 0.458 nan 8.270 nan 0.000 0.448 1164 L N 2.358 123.695 121.223 0.191 0.000 2.463 1164 L HA 0.318 4.658 4.340 0.000 0.000 0.219 1164 L C 0.843 177.751 176.870 0.064 0.000 1.088 1164 L CA 0.509 55.430 54.840 0.135 0.000 0.849 1164 L CB 0.405 42.531 42.059 0.112 0.000 1.012 1164 L HN 0.660 nan 8.230 nan 0.000 0.468 1165 E N 0.000 120.232 120.200 0.054 0.000 2.725 1165 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1165 E CA 0.000 56.417 56.400 0.028 0.000 0.976 1165 E CB 0.000 29.710 29.700 0.016 0.000 0.812 1165 E HN 0.000 nan 8.360 nan 0.000 0.440