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 3kta_1_B DATA FIRST_RESID 1007 DATA SEQUENCE KEKKNVFXRT FEAISRNFSE IFAKLSPGGS ARLILENPED PFSGGLEIEA DATA SEQUENCE KPAGKDVKRI EAXSGGEKAL TALAFVFAIQ KFKPAPFYLF DEIDAHLDDA DATA SEQUENCE NVKRVADLIK ESSKESQFIV ITLRDVXXAN ADKIIGVSXR DGVSKVVSLS DATA SEQUENCE LEKAXKILEE IRKKQGWEHG N 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 1007 K HA 0.000 nan 4.320 nan 0.000 0.191 1007 K C 0.000 176.613 176.600 0.022 0.000 0.988 1007 K CA 0.000 56.290 56.287 0.005 0.000 0.838 1007 K CB 0.000 32.504 32.500 0.007 0.000 1.064 1008 E N 2.117 122.322 120.200 0.008 0.000 2.077 1008 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 1008 E C 1.544 178.172 176.600 0.046 0.000 0.989 1008 E CA 1.157 57.573 56.400 0.027 0.000 0.800 1008 E CB 0.059 29.766 29.700 0.013 0.000 0.746 1008 E HN 0.115 nan 8.360 nan 0.000 0.452 1009 K N 1.218 121.619 120.400 0.001 0.000 2.097 1009 K HA -0.055 4.265 4.320 -0.001 0.000 0.205 1009 K C 1.999 178.708 176.600 0.183 0.000 1.050 1009 K CA 0.601 56.902 56.287 0.023 0.000 0.938 1009 K CB -0.295 32.109 32.500 -0.159 0.000 0.718 1009 K HN 0.076 nan 8.250 nan 0.000 0.442 1010 K N 1.045 121.535 120.400 0.150 0.000 2.063 1010 K HA -0.128 4.192 4.320 -0.001 0.000 0.208 1010 K C 1.489 178.284 176.600 0.324 0.000 1.048 1010 K CA 1.216 57.726 56.287 0.372 0.000 0.928 1010 K CB 0.067 32.708 32.500 0.235 0.000 0.713 1010 K HN 0.074 nan 8.250 nan 0.000 0.442 1011 N N 0.526 119.347 118.700 0.201 0.000 2.106 1011 N HA -0.131 4.609 4.740 -0.001 0.000 0.188 1011 N C 1.919 177.535 175.510 0.176 0.000 1.029 1011 N CA 1.162 54.309 53.050 0.162 0.000 0.848 1011 N CB -0.399 38.153 38.487 0.108 0.000 1.007 1011 N HN 0.001 nan 8.380 nan 0.000 0.423 1012 V N 1.369 121.396 119.914 0.188 0.000 2.343 1012 V HA -0.146 3.974 4.120 -0.001 0.000 0.247 1012 V C 1.426 177.647 176.094 0.210 0.000 1.051 1012 V CA 0.767 63.176 62.300 0.181 0.000 1.036 1012 V CB -0.617 31.309 31.823 0.172 0.000 0.654 1012 V HN 0.151 nan 8.190 nan 0.000 0.451 1016 T N 1.353 115.759 114.554 -0.247 0.000 2.737 1016 T HA -0.073 4.277 4.350 -0.001 0.000 0.265 1016 T C 1.245 175.551 174.700 -0.657 0.000 1.038 1016 T CA 1.697 63.420 62.100 -0.629 0.000 1.144 1016 T CB -0.368 68.210 68.868 -0.483 0.000 0.866 1016 T HN 0.213 nan 8.240 nan 0.000 0.434 1017 F N 2.486 122.027 119.950 -0.683 0.000 2.095 1017 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 1017 F C 2.323 177.933 175.800 -0.318 0.000 1.104 1017 F CA 1.342 59.002 58.000 -0.567 0.000 1.232 1017 F CB -0.193 38.437 39.000 -0.616 0.000 0.987 1017 F HN 0.008 nan 8.300 nan 0.000 0.475 1018 E N 0.626 120.643 120.200 -0.305 0.000 2.150 1018 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 1018 E C 2.410 178.823 176.600 -0.311 0.000 0.985 1018 E CA 1.059 57.282 56.400 -0.295 0.000 0.814 1018 E CB -0.836 28.827 29.700 -0.062 0.000 0.752 1018 E HN 0.521 nan 8.360 nan 0.000 0.466 1019 A N 1.299 123.935 122.820 -0.307 0.000 1.855 1019 A HA -0.131 4.188 4.320 -0.001 0.000 0.215 1019 A C 2.338 179.773 177.584 -0.249 0.000 1.191 1019 A CA 1.132 53.037 52.037 -0.219 0.000 0.613 1019 A CB -0.669 18.216 19.000 -0.192 0.000 0.829 1019 A HN 0.165 nan 8.150 nan 0.000 0.442 1020 I N -0.631 119.683 120.570 -0.427 0.000 2.286 1020 I HA -0.206 3.964 4.170 -0.001 0.000 0.248 1020 I C 2.822 178.794 176.117 -0.241 0.000 1.115 1020 I CA 1.404 62.519 61.300 -0.308 0.000 1.392 1020 I CB -0.249 37.525 38.000 -0.376 0.000 1.065 1020 I HN 0.416 nan 8.210 nan 0.000 0.418 1021 S N 0.827 116.236 115.700 -0.485 0.000 2.356 1021 S HA -0.255 4.214 4.470 -0.001 0.000 0.223 1021 S C 2.279 176.815 174.600 -0.107 0.000 1.032 1021 S CA 1.681 59.638 58.200 -0.406 0.000 1.005 1021 S CB -0.236 62.461 63.200 -0.839 0.000 0.867 1021 S HN 0.359 nan 8.310 nan 0.000 0.449 1022 R N 0.618 121.041 120.500 -0.129 0.000 2.075 1022 R HA -0.054 4.286 4.340 -0.001 0.000 0.232 1022 R C 1.998 178.307 176.300 0.015 0.000 1.126 1022 R CA 1.729 57.806 56.100 -0.038 0.000 0.963 1022 R CB -0.405 29.870 30.300 -0.041 0.000 0.858 1022 R HN 0.383 nan 8.270 nan 0.000 0.435 1023 N N 0.453 119.166 118.700 0.021 0.000 2.069 1023 N HA -0.220 4.520 4.740 -0.001 0.000 0.191 1023 N C 1.457 177.039 175.510 0.121 0.000 1.031 1023 N CA 1.499 54.590 53.050 0.067 0.000 0.852 1023 N CB -0.573 37.961 38.487 0.078 0.000 1.018 1023 N HN 0.218 nan 8.380 nan 0.000 0.423 1024 F N 1.716 121.673 119.950 0.011 0.000 2.102 1024 F HA -0.116 4.411 4.527 0.001 0.000 0.298 1024 F C 2.338 178.199 175.800 0.102 0.000 1.105 1024 F CA 1.186 59.235 58.000 0.081 0.000 1.239 1024 F CB -0.423 38.631 39.000 0.090 0.000 0.991 1024 F HN -0.085 nan 8.300 nan 0.000 0.474 1025 S N 0.231 115.949 115.700 0.030 0.000 2.356 1025 S HA -0.216 4.254 4.470 -0.001 0.000 0.223 1025 S C 1.836 176.404 174.600 -0.054 0.000 1.032 1025 S CA 1.664 59.821 58.200 -0.071 0.000 1.005 1025 S CB -0.445 62.768 63.200 0.022 0.000 0.867 1025 S HN 0.527 nan 8.310 nan 0.000 0.449 1026 E N 0.638 120.827 120.200 -0.019 0.000 2.051 1026 E HA -0.081 4.269 4.350 -0.001 0.000 0.192 1026 E C 2.021 178.600 176.600 -0.036 0.000 0.991 1026 E CA 1.072 57.463 56.400 -0.016 0.000 0.799 1026 E CB -0.261 29.438 29.700 -0.002 0.000 0.748 1026 E HN 0.473 nan 8.360 nan 0.000 0.449 1027 I N 0.370 120.916 120.570 -0.040 0.000 2.252 1027 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 1027 I C 2.263 178.313 176.117 -0.111 0.000 1.102 1027 I CA 0.792 62.055 61.300 -0.061 0.000 1.385 1027 I CB -0.193 37.808 38.000 0.001 0.000 1.064 1027 I HN 0.062 nan 8.210 nan 0.000 0.414 1028 F N 1.820 121.574 119.950 -0.327 0.000 2.126 1028 F HA -0.278 4.249 4.527 -0.001 0.000 0.299 1028 F C 2.499 178.177 175.800 -0.204 0.000 1.096 1028 F CA 1.645 59.440 58.000 -0.342 0.000 1.255 1028 F CB -0.184 38.466 39.000 -0.582 0.000 0.997 1028 F HN 0.009 nan 8.300 nan 0.000 0.479 1029 A N -0.262 122.574 122.820 0.026 0.000 1.969 1029 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 1029 A C 2.211 179.733 177.584 -0.104 0.000 1.169 1029 A CA 1.784 53.816 52.037 -0.008 0.000 0.635 1029 A CB -0.745 18.268 19.000 0.022 0.000 0.810 1029 A HN 0.472 nan 8.150 nan 0.000 0.445 1030 K N -0.282 120.048 120.400 -0.118 0.000 2.025 1030 K HA -0.001 4.318 4.320 -0.001 0.000 0.207 1030 K C 1.796 178.288 176.600 -0.180 0.000 1.049 1030 K CA 1.295 57.504 56.287 -0.130 0.000 0.933 1030 K CB -0.281 32.148 32.500 -0.118 0.000 0.714 1030 K HN 0.461 nan 8.250 nan 0.000 0.438 1031 L N 0.130 121.203 121.223 -0.249 0.000 2.156 1031 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 1031 L C 0.516 177.197 176.870 -0.315 0.000 1.095 1031 L CA 0.579 55.248 54.840 -0.285 0.000 0.770 1031 L CB 0.100 41.964 42.059 -0.325 0.000 0.914 1031 L HN -0.007 nan 8.230 nan 0.000 0.439 1032 S N -0.163 115.292 115.700 -0.408 0.000 2.269 1032 S HA 0.328 4.798 4.470 -0.001 0.000 0.194 1032 S C -2.346 172.139 174.600 -0.192 0.000 1.547 1032 S CA -1.084 56.910 58.200 -0.343 0.000 1.186 1032 S CB 0.953 63.824 63.200 -0.548 0.000 1.069 1032 S HN -0.096 nan 8.310 nan 0.000 0.473 1033 P HA 0.163 nan 4.420 nan 0.000 0.262 1033 P C 1.101 178.374 177.300 -0.045 0.000 1.182 1033 P CA 1.155 64.209 63.100 -0.076 0.000 0.761 1033 P CB 0.316 31.976 31.700 -0.066 0.000 0.795 1034 G N 1.716 110.505 108.800 -0.020 0.000 2.199 1034 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.254 1034 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.254 1034 G C 0.540 175.459 174.900 0.032 0.000 0.982 1034 G CA -0.122 44.979 45.100 0.002 0.000 0.632 1034 G HN 0.905 nan 8.290 nan 0.000 0.529 1035 G N -0.668 108.164 108.800 0.052 0.000 2.552 1035 G HA2 0.886 4.845 3.960 -0.001 0.000 0.324 1035 G HA3 0.886 4.845 3.960 -0.001 0.000 0.324 1035 G C -0.104 174.936 174.900 0.233 0.000 1.217 1035 G CA 0.605 45.800 45.100 0.159 0.000 0.989 1035 G HN 1.708 nan 8.290 nan 0.000 0.490 1036 S N -1.929 113.933 115.700 0.270 0.000 2.570 1036 S HA 0.882 5.351 4.470 -0.001 0.000 0.270 1036 S C -0.681 173.771 174.600 -0.246 0.000 1.149 1036 S CA -0.097 58.174 58.200 0.118 0.000 0.837 1036 S CB 1.767 64.987 63.200 0.034 0.000 1.124 1036 S HN 2.193 nan 8.310 nan 0.000 0.465 1037 A N 1.171 123.757 122.820 -0.390 0.000 2.612 1037 A HA 0.909 5.229 4.320 -0.001 0.000 0.293 1037 A C -1.157 176.380 177.584 -0.079 0.000 1.075 1037 A CA -0.993 50.736 52.037 -0.513 0.000 0.680 1037 A CB 1.524 19.725 19.000 -1.331 0.000 1.279 1037 A HN 0.871 nan 8.150 nan 0.000 0.411 1038 R N 0.101 120.676 120.500 0.124 0.000 2.771 1038 R HA 0.635 4.975 4.340 -0.001 0.000 0.274 1038 R C -1.389 175.007 176.300 0.161 0.000 0.987 1038 R CA -0.779 55.438 56.100 0.194 0.000 0.908 1038 R CB 1.998 32.344 30.300 0.078 0.000 1.213 1038 R HN 0.627 nan 8.270 nan 0.000 0.468 1039 L N 3.451 124.725 121.223 0.085 0.000 2.307 1039 L HA 0.570 4.909 4.340 -0.001 0.000 0.282 1039 L C -0.310 176.669 176.870 0.182 0.000 1.051 1039 L CA -0.560 54.278 54.840 -0.004 0.000 0.804 1039 L CB 1.030 43.054 42.059 -0.058 0.000 1.197 1039 L HN 0.438 nan 8.230 nan 0.000 0.431 1040 I N 3.780 124.430 120.570 0.133 0.000 2.499 1040 I HA 0.311 4.481 4.170 -0.001 0.000 0.288 1040 I C -0.453 175.667 176.117 0.004 0.000 1.048 1040 I CA -0.523 60.840 61.300 0.104 0.000 1.062 1040 I CB 2.279 40.297 38.000 0.029 0.000 1.238 1040 I HN 0.397 nan 8.210 nan 0.000 0.426 1041 L N 6.075 127.228 121.223 -0.116 0.000 2.360 1041 L HA 0.204 4.544 4.340 -0.001 0.000 0.276 1041 L C 1.418 178.203 176.870 -0.141 0.000 1.121 1041 L CA 0.020 54.716 54.840 -0.241 0.000 0.845 1041 L CB 0.646 42.447 42.059 -0.430 0.000 1.143 1041 L HN 0.682 nan 8.230 nan 0.000 0.452 1042 E N 1.715 121.841 120.200 -0.124 0.000 2.153 1042 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 1042 E C 0.455 177.001 176.600 -0.089 0.000 0.988 1042 E CA 0.897 57.243 56.400 -0.090 0.000 0.811 1042 E CB 0.126 29.777 29.700 -0.081 0.000 0.746 1042 E HN 0.441 nan 8.360 nan 0.000 0.466 1043 N N -0.405 118.223 118.700 -0.120 0.000 2.690 1043 N HA 0.108 4.847 4.740 -0.001 0.000 0.255 1043 N C -2.421 173.010 175.510 -0.130 0.000 1.195 1043 N CA -1.733 51.253 53.050 -0.106 0.000 0.790 1043 N CB 1.221 39.651 38.487 -0.095 0.000 1.216 1043 N HN -0.214 nan 8.380 nan 0.000 0.528 1044 P HA -0.073 nan 4.420 nan 0.000 0.218 1044 P C 0.718 177.977 177.300 -0.070 0.000 1.148 1044 P CA 1.236 64.274 63.100 -0.104 0.000 0.822 1044 P CB 0.636 32.301 31.700 -0.059 0.000 0.784 1045 E N -0.755 119.416 120.200 -0.048 0.000 2.047 1045 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 1045 E C 0.525 177.116 176.600 -0.015 0.000 0.987 1045 E CA 0.996 57.383 56.400 -0.022 0.000 0.799 1045 E CB -0.223 29.468 29.700 -0.016 0.000 0.752 1045 E HN 0.176 nan 8.360 nan 0.000 0.449 1046 D N -0.756 119.624 120.400 -0.034 0.000 2.378 1046 D HA 0.132 4.772 4.640 -0.001 0.000 0.265 1046 D C -2.243 173.996 176.300 -0.101 0.000 1.229 1046 D CA -2.400 51.596 54.000 -0.008 0.000 0.914 1046 D CB 1.222 42.033 40.800 0.017 0.000 1.140 1046 D HN -0.258 nan 8.370 nan 0.000 0.516 1047 P HA -0.064 nan 4.420 nan 0.000 0.218 1047 P C 1.055 177.998 177.300 -0.595 0.000 1.148 1047 P CA 0.813 63.586 63.100 -0.545 0.000 0.822 1047 P CB -0.031 31.088 31.700 -0.968 0.000 0.784 1048 F N -1.058 118.677 119.950 -0.359 0.000 2.641 1048 F HA -0.011 4.515 4.527 -0.002 0.000 0.298 1048 F C 1.905 177.598 175.800 -0.177 0.000 1.146 1048 F CA 0.880 58.705 58.000 -0.292 0.000 1.464 1048 F CB -0.879 37.965 39.000 -0.259 0.000 1.101 1048 F HN -0.125 nan 8.300 nan 0.000 0.585 1049 S N -0.771 114.908 115.700 -0.034 0.000 2.577 1049 S HA 0.414 4.883 4.470 -0.001 0.000 0.219 1049 S C 0.832 175.393 174.600 -0.065 0.000 0.962 1049 S CA 0.269 58.448 58.200 -0.034 0.000 0.921 1049 S CB 0.028 63.213 63.200 -0.025 0.000 0.789 1049 S HN 0.380 nan 8.310 nan 0.000 0.497 1050 G N -0.517 108.218 108.800 -0.108 0.000 2.687 1050 G HA2 0.624 4.584 3.960 -0.001 0.000 0.291 1050 G HA3 0.624 4.584 3.960 -0.001 0.000 0.291 1050 G C -0.391 174.438 174.900 -0.120 0.000 1.420 1050 G CA -0.256 44.782 45.100 -0.103 0.000 0.796 1050 G HN 0.237 nan 8.290 nan 0.000 0.485 1051 G N -1.605 107.137 108.800 -0.096 0.000 2.568 1051 G HA2 0.583 4.543 3.960 -0.001 0.000 0.293 1051 G HA3 0.583 4.543 3.960 -0.001 0.000 0.293 1051 G C -1.032 173.813 174.900 -0.093 0.000 1.347 1051 G CA -0.718 44.332 45.100 -0.084 0.000 1.039 1051 G HN 0.923 nan 8.290 nan 0.000 0.523 1052 L N -0.033 121.149 121.223 -0.069 0.000 2.372 1052 L HA 0.503 4.842 4.340 -0.001 0.000 0.274 1052 L C -0.619 176.197 176.870 -0.090 0.000 0.988 1052 L CA -0.694 54.113 54.840 -0.056 0.000 0.833 1052 L CB 1.667 43.738 42.059 0.019 0.000 1.236 1052 L HN 0.349 nan 8.230 nan 0.000 0.410 1053 E N 4.360 124.511 120.200 -0.082 0.000 2.227 1053 E HA 0.510 4.860 4.350 -0.001 0.000 0.268 1053 E C -0.938 175.581 176.600 -0.136 0.000 0.990 1053 E CA -0.600 55.738 56.400 -0.102 0.000 0.856 1053 E CB 2.615 32.274 29.700 -0.068 0.000 1.159 1053 E HN 0.544 nan 8.360 nan 0.000 0.401 1054 I N 1.493 121.969 120.570 -0.157 0.000 2.404 1054 I HA 0.211 4.381 4.170 -0.001 0.000 0.293 1054 I C 0.149 176.223 176.117 -0.073 0.000 0.992 1054 I CA -0.399 60.805 61.300 -0.161 0.000 1.149 1054 I CB 1.568 39.446 38.000 -0.204 0.000 1.315 1054 I HN 0.301 nan 8.210 nan 0.000 0.446 1055 E N 6.219 126.395 120.200 -0.039 0.000 2.185 1055 E HA 0.710 5.060 4.350 -0.001 0.000 0.261 1055 E C -1.600 174.953 176.600 -0.079 0.000 0.879 1055 E CA -0.657 55.719 56.400 -0.039 0.000 0.756 1055 E CB 1.738 31.422 29.700 -0.025 0.000 1.152 1055 E HN 0.726 nan 8.360 nan 0.000 0.416 1056 A N 4.545 127.301 122.820 -0.107 0.000 2.365 1056 A HA 0.563 4.883 4.320 -0.001 0.000 0.318 1056 A C -0.892 176.630 177.584 -0.103 0.000 1.091 1056 A CA -0.852 51.045 52.037 -0.233 0.000 0.763 1056 A CB 1.181 20.015 19.000 -0.275 0.000 1.248 1056 A HN 0.619 nan 8.150 nan 0.000 0.442 1057 K N 3.039 123.382 120.400 -0.095 0.000 2.540 1057 K HA 0.300 4.620 4.320 -0.001 0.000 0.218 1057 K C -2.367 174.313 176.600 0.134 0.000 1.017 1057 K CA -1.549 54.750 56.287 0.020 0.000 1.029 1057 K CB 1.689 34.195 32.500 0.010 0.000 1.348 1057 K HN 0.312 nan 8.250 nan 0.000 0.508 1058 P HA -0.218 nan 4.420 nan 0.000 0.217 1058 P C 0.646 178.028 177.300 0.135 0.000 1.148 1058 P CA 1.111 64.356 63.100 0.241 0.000 0.828 1058 P CB 0.316 32.111 31.700 0.159 0.000 0.783 1059 A N -2.296 120.577 122.820 0.088 0.000 2.430 1059 A HA 0.572 4.891 4.320 -0.001 0.000 0.243 1059 A C 1.634 179.247 177.584 0.048 0.000 1.254 1059 A CA 0.643 52.712 52.037 0.053 0.000 0.914 1059 A CB -0.583 18.437 19.000 0.034 0.000 0.998 1059 A HN 0.236 nan 8.150 nan 0.000 0.515 1060 G N 0.217 109.055 108.800 0.064 0.000 2.284 1060 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.230 1060 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.230 1060 G C 0.244 175.163 174.900 0.030 0.000 1.021 1060 G CA 0.350 45.479 45.100 0.049 0.000 0.619 1060 G HN 1.152 nan 8.290 nan 0.000 0.510 1061 K N 0.460 120.876 120.400 0.025 0.000 2.427 1061 K HA 0.625 4.945 4.320 -0.001 0.000 0.252 1061 K C -1.292 175.318 176.600 0.016 0.000 0.931 1061 K CA -0.318 55.979 56.287 0.017 0.000 0.793 1061 K CB 2.183 34.691 32.500 0.013 0.000 1.211 1061 K HN 0.059 nan 8.250 nan 0.000 0.426 1062 D N 0.707 121.114 120.400 0.011 0.000 5.791 1062 D HA -0.125 4.514 4.640 -0.001 0.000 0.232 1062 D C -0.494 175.812 176.300 0.010 0.000 1.696 1062 D CA 0.213 54.219 54.000 0.010 0.000 1.436 1062 D CB -0.451 40.355 40.800 0.012 0.000 0.597 1062 D HN 0.371 nan 8.370 nan 0.000 0.322 1063 V N 2.731 122.647 119.914 0.003 0.000 2.740 1063 V HA 0.076 4.196 4.120 -0.001 0.000 0.303 1063 V C 1.075 177.173 176.094 0.006 0.000 1.054 1063 V CA 0.387 62.686 62.300 -0.001 0.000 1.106 1063 V CB 1.232 33.050 31.823 -0.008 0.000 0.957 1063 V HN 0.397 nan 8.190 nan 0.000 0.486 1064 K N 5.031 125.437 120.400 0.011 0.000 2.367 1064 K HA 0.399 4.719 4.320 -0.001 0.000 0.263 1064 K C 0.028 176.635 176.600 0.013 0.000 1.000 1064 K CA -0.666 55.632 56.287 0.018 0.000 0.891 1064 K CB 0.679 33.200 32.500 0.035 0.000 1.117 1064 K HN 0.622 nan 8.250 nan 0.000 0.443 1065 R N 3.825 124.329 120.500 0.006 0.000 2.698 1065 R HA 0.007 4.347 4.340 -0.001 0.000 0.266 1065 R C 1.452 177.757 176.300 0.008 0.000 1.026 1065 R CA -0.367 55.734 56.100 0.001 0.000 1.102 1065 R CB 0.310 30.608 30.300 -0.003 0.000 0.978 1065 R HN 0.630 nan 8.270 nan 0.000 0.436 1066 I N 2.496 123.068 120.570 0.004 0.000 2.194 1066 I HA -0.272 3.898 4.170 -0.001 0.000 0.246 1066 I C 1.730 177.854 176.117 0.010 0.000 1.093 1066 I CA 1.746 63.052 61.300 0.011 0.000 1.355 1066 I CB -0.824 37.175 38.000 -0.001 0.000 1.046 1066 I HN 0.595 nan 8.210 nan 0.000 0.413 1067 E N 1.032 121.234 120.200 0.002 0.000 2.265 1067 E HA -0.029 4.321 4.350 -0.001 0.000 0.196 1067 E C 1.046 177.647 176.600 0.002 0.000 0.996 1067 E CA 0.907 57.308 56.400 0.001 0.000 0.832 1067 E CB -0.188 29.510 29.700 -0.003 0.000 0.756 1067 E HN 0.553 nan 8.360 nan 0.000 0.491 1071 G N 0.687 109.467 108.800 -0.034 0.000 2.440 1071 G HA2 0.101 4.060 3.960 -0.001 0.000 0.218 1071 G HA3 0.101 4.060 3.960 -0.001 0.000 0.218 1071 G C 1.345 176.289 174.900 0.074 0.000 1.154 1071 G CA 1.184 46.270 45.100 -0.023 0.000 0.767 1071 G HN 1.421 nan 8.290 nan 0.000 0.552 1072 G N 0.501 109.344 108.800 0.072 0.000 2.418 1072 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.217 1072 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.217 1072 G C 1.619 176.551 174.900 0.054 0.000 1.158 1072 G CA 1.093 46.239 45.100 0.077 0.000 0.771 1072 G HN 0.524 nan 8.290 nan 0.000 0.545 1073 E N 0.380 120.612 120.200 0.052 0.000 2.077 1073 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 1073 E C 2.546 179.211 176.600 0.108 0.000 0.989 1073 E CA 1.018 57.463 56.400 0.074 0.000 0.800 1073 E CB -0.074 29.674 29.700 0.080 0.000 0.746 1073 E HN 0.375 nan 8.360 nan 0.000 0.452 1074 K N 0.486 120.940 120.400 0.090 0.000 2.057 1074 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 1074 K C 2.188 178.853 176.600 0.109 0.000 1.049 1074 K CA 1.180 57.526 56.287 0.098 0.000 0.931 1074 K CB -0.152 32.392 32.500 0.072 0.000 0.714 1074 K HN 0.059 nan 8.250 nan 0.000 0.440 1075 A N 1.375 124.251 122.820 0.094 0.000 1.877 1075 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 1075 A C 2.130 179.757 177.584 0.072 0.000 1.186 1075 A CA 1.225 53.308 52.037 0.076 0.000 0.620 1075 A CB -0.636 18.401 19.000 0.061 0.000 0.822 1075 A HN 0.155 nan 8.150 nan 0.000 0.443 1076 L N -0.697 120.558 121.223 0.053 0.000 2.083 1076 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 1076 L C 2.777 179.723 176.870 0.128 0.000 1.083 1076 L CA 1.725 56.571 54.840 0.010 0.000 0.752 1076 L CB -0.853 41.142 42.059 -0.108 0.000 0.899 1076 L HN 0.364 nan 8.230 nan 0.000 0.433 1077 T N -0.124 114.584 114.554 0.258 0.000 2.708 1077 T HA -0.153 4.197 4.350 -0.001 0.000 0.266 1077 T C 2.021 176.977 174.700 0.426 0.000 1.037 1077 T CA 1.312 63.683 62.100 0.451 0.000 1.146 1077 T CB -0.218 68.877 68.868 0.380 0.000 0.865 1077 T HN 0.441 nan 8.240 nan 0.000 0.435 1078 A N 1.150 124.136 122.820 0.276 0.000 1.902 1078 A HA 0.015 4.335 4.320 -0.001 0.000 0.217 1078 A C 2.309 180.084 177.584 0.318 0.000 1.181 1078 A CA 1.208 53.406 52.037 0.267 0.000 0.623 1078 A CB -0.863 18.234 19.000 0.162 0.000 0.818 1078 A HN 0.464 nan 8.150 nan 0.000 0.443 1079 L N -0.844 120.522 121.223 0.238 0.000 2.056 1079 L HA -0.179 4.161 4.340 -0.001 0.000 0.207 1079 L C 3.086 180.195 176.870 0.399 0.000 1.078 1079 L CA 0.990 55.987 54.840 0.262 0.000 0.749 1079 L CB -0.488 41.647 42.059 0.126 0.000 0.901 1079 L HN 0.437 nan 8.230 nan 0.000 0.433 1080 A N -0.392 122.638 122.820 0.351 0.000 1.933 1080 A HA -0.268 4.052 4.320 -0.001 0.000 0.218 1080 A C 2.147 180.100 177.584 0.614 0.000 1.175 1080 A CA 1.522 53.776 52.037 0.361 0.000 0.628 1080 A CB -0.748 18.368 19.000 0.194 0.000 0.814 1080 A HN 0.401 nan 8.150 nan 0.000 0.444 1081 F N 0.552 120.828 119.950 0.544 0.000 2.113 1081 F HA -0.109 4.418 4.527 0.000 0.000 0.297 1081 F C 2.283 178.225 175.800 0.236 0.000 1.103 1081 F CA 1.711 59.939 58.000 0.379 0.000 1.248 1081 F CB -0.418 38.683 39.000 0.169 0.000 0.999 1081 F HN 0.023 nan 8.300 nan 0.000 0.475 1082 V N -0.100 119.921 119.914 0.178 0.000 2.287 1082 V HA -0.327 3.793 4.120 -0.001 0.000 0.248 1082 V C 2.298 178.321 176.094 -0.118 0.000 1.053 1082 V CA 2.181 64.470 62.300 -0.019 0.000 1.027 1082 V CB -0.945 30.901 31.823 0.040 0.000 0.646 1082 V HN 0.275 nan 8.190 nan 0.000 0.447 1083 F N 0.393 120.383 119.950 0.067 0.000 2.293 1083 F HA -0.008 4.518 4.527 -0.000 0.000 0.300 1083 F C 2.327 178.151 175.800 0.040 0.000 1.086 1083 F CA 1.029 59.054 58.000 0.041 0.000 1.375 1083 F CB -0.674 38.346 39.000 0.033 0.000 1.045 1083 F HN 0.080 nan 8.300 nan 0.000 0.516 1084 A N 0.399 123.332 122.820 0.188 0.000 1.898 1084 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 1084 A C 2.217 179.816 177.584 0.026 0.000 1.181 1084 A CA 1.484 53.595 52.037 0.124 0.000 0.620 1084 A CB -0.934 18.180 19.000 0.191 0.000 0.819 1084 A HN 0.371 nan 8.150 nan 0.000 0.442 1085 I N -0.790 119.720 120.570 -0.099 0.000 2.202 1085 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 1085 I C 2.795 178.952 176.117 0.066 0.000 1.091 1085 I CA 1.509 62.770 61.300 -0.065 0.000 1.368 1085 I CB -0.385 37.498 38.000 -0.195 0.000 1.058 1085 I HN 0.413 nan 8.210 nan 0.000 0.410 1086 Q N 1.843 121.658 119.800 0.025 0.000 2.096 1086 Q HA -0.285 4.055 4.340 -0.001 0.000 0.204 1086 Q C 2.144 178.204 176.000 0.099 0.000 0.982 1086 Q CA 1.910 57.744 55.803 0.053 0.000 0.850 1086 Q CB -0.150 28.490 28.738 -0.163 0.000 0.901 1086 Q HN 0.462 nan 8.270 nan 0.000 0.422 1087 K N -0.741 119.735 120.400 0.126 0.000 2.097 1087 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 1087 K C 2.015 178.689 176.600 0.124 0.000 1.049 1087 K CA 1.268 57.633 56.287 0.128 0.000 0.933 1087 K CB -0.334 32.248 32.500 0.135 0.000 0.717 1087 K HN 0.173 nan 8.250 nan 0.000 0.442 1088 F N 1.042 120.994 119.950 0.002 0.000 2.163 1088 F HA 0.050 4.577 4.527 -0.000 0.000 0.297 1088 F C 0.501 176.297 175.800 -0.007 0.000 1.094 1088 F CA 0.954 58.947 58.000 -0.013 0.000 1.290 1088 F CB 0.373 39.348 39.000 -0.042 0.000 1.017 1088 F HN -0.203 nan 8.300 nan 0.000 0.483 1089 K N 1.187 121.556 120.400 -0.053 0.000 2.723 1089 K HA 0.311 4.631 4.320 -0.001 0.000 0.229 1089 K C -2.885 173.706 176.600 -0.014 0.000 1.022 1089 K CA -2.126 54.076 56.287 -0.141 0.000 1.045 1089 K CB 1.152 33.612 32.500 -0.067 0.000 1.227 1089 K HN -0.150 nan 8.250 nan 0.000 0.516 1090 P HA 0.032 nan 4.420 nan 0.000 0.267 1090 P C -0.776 176.533 177.300 0.014 0.000 1.209 1090 P CA -0.014 63.122 63.100 0.060 0.000 0.763 1090 P CB 1.162 32.892 31.700 0.050 0.000 0.816 1091 A N 6.749 129.576 122.820 0.012 0.000 2.332 1091 A HA 0.334 4.654 4.320 -0.001 0.000 0.258 1091 A C -1.219 176.211 177.584 -0.258 0.000 1.087 1091 A CA -1.021 50.859 52.037 -0.262 0.000 0.802 1091 A CB -0.701 17.886 19.000 -0.687 0.000 1.042 1091 A HN 0.376 nan 8.150 nan 0.000 0.489 1092 P HA -0.034 nan 4.420 nan 0.000 0.215 1092 P C -0.070 177.184 177.300 -0.076 0.000 1.157 1092 P CA 1.584 64.620 63.100 -0.107 0.000 0.868 1092 P CB -0.040 31.649 31.700 -0.017 0.000 0.788 1093 F N -4.845 114.858 119.950 -0.411 0.000 2.645 1093 F HA 0.651 5.178 4.527 -0.000 0.000 0.310 1093 F C -1.529 173.797 175.800 -0.791 0.000 1.102 1093 F CA -1.881 55.844 58.000 -0.459 0.000 0.952 1093 F CB 0.599 39.427 39.000 -0.288 0.000 1.326 1093 F HN -0.319 nan 8.300 nan 0.000 0.456 1094 Y N 2.057 122.031 120.300 -0.543 0.000 2.446 1094 Y HA 0.691 5.241 4.550 -0.001 0.000 0.345 1094 Y C -1.085 174.578 175.900 -0.395 0.000 0.984 1094 Y CA -1.105 56.587 58.100 -0.679 0.000 1.058 1094 Y CB 2.204 39.961 38.460 -1.171 0.000 1.220 1094 Y HN 0.776 nan 8.280 nan 0.000 0.455 1095 L N 4.339 125.492 121.223 -0.117 0.000 2.343 1095 L HA 0.666 5.005 4.340 -0.001 0.000 0.278 1095 L C -2.134 174.857 176.870 0.201 0.000 0.996 1095 L CA -0.598 54.275 54.840 0.055 0.000 0.831 1095 L CB 0.308 42.473 42.059 0.177 0.000 1.232 1095 L HN 0.337 nan 8.230 nan 0.000 0.413 1096 F N 3.135 123.200 119.950 0.192 0.000 2.477 1096 F HA 0.413 4.939 4.527 -0.001 0.000 0.335 1096 F C -0.043 175.823 175.800 0.110 0.000 1.130 1096 F CA -1.239 56.857 58.000 0.160 0.000 0.948 1096 F CB 1.526 40.648 39.000 0.204 0.000 1.154 1096 F HN 0.416 nan 8.300 nan 0.000 0.439 1097 D N 3.965 124.518 120.400 0.254 0.000 2.454 1097 D HA 0.188 4.828 4.640 -0.001 0.000 0.225 1097 D C -0.032 176.295 176.300 0.045 0.000 1.081 1097 D CA 0.034 54.114 54.000 0.134 0.000 0.864 1097 D CB 0.390 41.249 40.800 0.099 0.000 1.040 1097 D HN 0.715 nan 8.370 nan 0.000 0.517 1098 E N 2.372 122.603 120.200 0.051 0.000 2.252 1098 E HA -0.222 4.127 4.350 -0.001 0.000 0.218 1098 E C 1.219 177.764 176.600 -0.091 0.000 1.253 1098 E CA 0.333 56.725 56.400 -0.013 0.000 0.705 1098 E CB -1.310 28.368 29.700 -0.037 0.000 1.172 1098 E HN 0.664 nan 8.360 nan 0.000 0.369 1099 I N -2.226 118.319 120.570 -0.041 0.000 3.291 1099 I HA -0.099 4.071 4.170 -0.001 0.000 0.279 1099 I C 1.347 177.411 176.117 -0.089 0.000 1.294 1099 I CA 0.932 62.173 61.300 -0.098 0.000 1.428 1099 I CB -0.075 37.814 38.000 -0.185 0.000 1.070 1099 I HN -0.041 nan 8.210 nan 0.000 0.478 1100 D N 1.871 122.240 120.400 -0.052 0.000 2.339 1100 D HA 0.228 4.867 4.640 -0.001 0.000 0.217 1100 D C 1.043 177.311 176.300 -0.054 0.000 1.050 1100 D CA -0.025 53.956 54.000 -0.031 0.000 0.856 1100 D CB -0.272 40.536 40.800 0.013 0.000 0.922 1100 D HN 0.393 nan 8.370 nan 0.000 0.518 1101 A N 0.557 123.283 122.820 -0.157 0.000 2.531 1101 A HA 0.185 4.505 4.320 -0.001 0.000 0.236 1101 A C 0.245 177.601 177.584 -0.380 0.000 1.062 1101 A CA 0.451 52.267 52.037 -0.367 0.000 0.760 1101 A CB -0.585 18.042 19.000 -0.622 0.000 0.995 1101 A HN 0.573 nan 8.150 nan 0.000 0.501 1102 H N -1.512 117.576 119.070 0.030 0.000 3.415 1102 H HA -0.156 4.400 4.556 -0.001 0.000 0.213 1102 H C -0.471 174.867 175.328 0.016 0.000 1.091 1102 H CA 0.699 56.756 56.048 0.015 0.000 1.182 1102 H CB -2.044 27.730 29.762 0.020 0.000 1.160 1102 H HN 0.496 nan 8.280 nan 0.000 0.319 1103 L N 2.414 123.688 121.223 0.084 0.000 2.334 1103 L HA 0.320 4.659 4.340 -0.001 0.000 0.276 1103 L C 0.521 177.423 176.870 0.054 0.000 1.014 1103 L CA -1.056 53.815 54.840 0.052 0.000 0.815 1103 L CB 1.142 43.212 42.059 0.017 0.000 1.268 1103 L HN 0.146 nan 8.230 nan 0.000 0.428 1104 D N 0.072 120.495 120.400 0.038 0.000 2.398 1104 D HA 0.001 4.641 4.640 -0.001 0.000 0.247 1104 D C 0.365 176.681 176.300 0.026 0.000 1.227 1104 D CA -0.392 53.633 54.000 0.041 0.000 0.980 1104 D CB 0.734 41.550 40.800 0.028 0.000 1.106 1104 D HN 0.377 nan 8.370 nan 0.000 0.493 1105 D N -0.167 120.250 120.400 0.028 0.000 2.149 1105 D HA -0.125 4.515 4.640 -0.001 0.000 0.198 1105 D C 1.938 178.231 176.300 -0.012 0.000 0.990 1105 D CA 2.168 56.174 54.000 0.010 0.000 0.839 1105 D CB -0.568 40.237 40.800 0.008 0.000 0.948 1105 D HN 0.558 nan 8.370 nan 0.000 0.460 1106 A N 0.925 123.735 122.820 -0.017 0.000 1.883 1106 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 1106 A C 2.037 179.591 177.584 -0.050 0.000 1.186 1106 A CA 1.434 53.451 52.037 -0.033 0.000 0.624 1106 A CB -0.436 18.544 19.000 -0.032 0.000 0.822 1106 A HN 0.158 nan 8.150 nan 0.000 0.444 1107 N N 0.000 118.671 118.700 -0.048 0.000 2.171 1107 N HA -0.092 4.648 4.740 -0.001 0.000 0.184 1107 N C 1.788 177.255 175.510 -0.071 0.000 1.021 1107 N CA 1.519 54.527 53.050 -0.070 0.000 0.854 1107 N CB -0.385 38.065 38.487 -0.063 0.000 0.994 1107 N HN 0.258 nan 8.380 nan 0.000 0.426 1108 V N 1.865 121.752 119.914 -0.044 0.000 2.332 1108 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 1108 V C 2.455 178.513 176.094 -0.060 0.000 1.055 1108 V CA 1.497 63.772 62.300 -0.042 0.000 1.038 1108 V CB -0.442 31.376 31.823 -0.009 0.000 0.651 1108 V HN 0.213 nan 8.190 nan 0.000 0.450 1109 K N 0.679 121.045 120.400 -0.057 0.000 2.063 1109 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 1109 K C 2.215 178.758 176.600 -0.095 0.000 1.048 1109 K CA 1.607 57.854 56.287 -0.066 0.000 0.928 1109 K CB -0.365 32.102 32.500 -0.055 0.000 0.713 1109 K HN 0.374 nan 8.250 nan 0.000 0.442 1110 R N -0.441 119.993 120.500 -0.109 0.000 2.092 1110 R HA -0.041 4.298 4.340 -0.001 0.000 0.231 1110 R C 2.215 178.400 176.300 -0.192 0.000 1.119 1110 R CA 1.309 57.324 56.100 -0.142 0.000 0.970 1110 R CB -0.368 29.844 30.300 -0.146 0.000 0.864 1110 R HN 0.027 nan 8.270 nan 0.000 0.440 1111 V N 1.055 120.857 119.914 -0.185 0.000 2.343 1111 V HA -0.237 3.883 4.120 -0.001 0.000 0.247 1111 V C 2.463 178.414 176.094 -0.238 0.000 1.051 1111 V CA 1.979 64.134 62.300 -0.242 0.000 1.036 1111 V CB -0.685 31.037 31.823 -0.169 0.000 0.654 1111 V HN 0.390 nan 8.190 nan 0.000 0.451 1112 A N -0.098 122.633 122.820 -0.149 0.000 1.933 1112 A HA -0.258 4.061 4.320 -0.001 0.000 0.218 1112 A C 1.963 179.453 177.584 -0.156 0.000 1.175 1112 A CA 2.075 54.039 52.037 -0.122 0.000 0.628 1112 A CB -0.625 18.332 19.000 -0.072 0.000 0.814 1112 A HN 0.540 nan 8.150 nan 0.000 0.444 1113 D N -0.560 119.746 120.400 -0.157 0.000 2.144 1113 D HA -0.116 4.523 4.640 -0.001 0.000 0.199 1113 D C 1.795 177.972 176.300 -0.204 0.000 0.984 1113 D CA 1.153 55.062 54.000 -0.151 0.000 0.834 1113 D CB -0.350 40.373 40.800 -0.129 0.000 0.955 1113 D HN 0.364 nan 8.370 nan 0.000 0.465 1114 L N 0.575 121.618 121.223 -0.301 0.000 2.093 1114 L HA -0.027 4.313 4.340 -0.001 0.000 0.208 1114 L C 2.015 178.610 176.870 -0.459 0.000 1.085 1114 L CA 1.200 55.786 54.840 -0.422 0.000 0.755 1114 L CB -0.432 41.224 42.059 -0.673 0.000 0.904 1114 L HN -0.022 nan 8.230 nan 0.000 0.435 1115 I N -0.424 119.862 120.570 -0.473 0.000 2.179 1115 I HA -0.319 3.851 4.170 -0.001 0.000 0.242 1115 I C 2.507 178.380 176.117 -0.407 0.000 1.088 1115 I CA 1.486 62.468 61.300 -0.529 0.000 1.357 1115 I CB -0.328 37.444 38.000 -0.380 0.000 1.051 1115 I HN 0.235 nan 8.210 nan 0.000 0.409 1116 K N 1.184 121.448 120.400 -0.227 0.000 2.032 1116 K HA -0.270 4.049 4.320 -0.001 0.000 0.209 1116 K C 1.987 178.537 176.600 -0.083 0.000 1.048 1116 K CA 1.846 58.060 56.287 -0.123 0.000 0.927 1116 K CB -0.210 32.237 32.500 -0.088 0.000 0.712 1116 K HN 0.157 nan 8.250 nan 0.000 0.441 1117 E N -0.116 120.027 120.200 -0.094 0.000 2.077 1117 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 1117 E C 1.714 178.319 176.600 0.008 0.000 0.989 1117 E CA 1.933 58.307 56.400 -0.043 0.000 0.800 1117 E CB -0.373 29.294 29.700 -0.056 0.000 0.746 1117 E HN 0.289 nan 8.360 nan 0.000 0.452 1118 S N -0.248 115.453 115.700 0.003 0.000 2.447 1118 S HA -0.125 4.344 4.470 -0.001 0.000 0.233 1118 S C 1.842 176.621 174.600 0.298 0.000 1.006 1118 S CA 0.943 59.241 58.200 0.164 0.000 0.957 1118 S CB -0.400 62.973 63.200 0.289 0.000 0.773 1118 S HN 0.496 nan 8.310 nan 0.000 0.507 1119 S N 1.564 117.376 115.700 0.186 0.000 2.547 1119 S HA 0.041 4.510 4.470 -0.001 0.000 0.235 1119 S C 1.362 176.079 174.600 0.195 0.000 0.980 1119 S CA 0.445 58.834 58.200 0.315 0.000 0.941 1119 S CB -0.325 62.999 63.200 0.206 0.000 0.763 1119 S HN 0.432 nan 8.310 nan 0.000 0.532 1120 K N 0.650 121.129 120.400 0.132 0.000 2.283 1120 K HA 0.026 4.345 4.320 -0.001 0.000 0.202 1120 K C 1.540 178.197 176.600 0.096 0.000 1.048 1120 K CA 1.203 57.545 56.287 0.091 0.000 0.948 1120 K CB 0.029 32.565 32.500 0.060 0.000 0.742 1120 K HN 0.411 nan 8.250 nan 0.000 0.458 1121 E N -0.585 119.694 120.200 0.132 0.000 2.453 1121 E HA 0.160 4.509 4.350 -0.001 0.000 0.211 1121 E C -0.079 176.588 176.600 0.112 0.000 0.897 1121 E CA 0.229 56.691 56.400 0.104 0.000 1.063 1121 E CB 1.292 31.046 29.700 0.090 0.000 1.080 1121 E HN -0.064 nan 8.360 nan 0.000 0.512 1122 S N 0.514 116.319 115.700 0.174 0.000 2.595 1122 S HA 0.312 4.781 4.470 -0.001 0.000 0.281 1122 S C -0.675 173.974 174.600 0.081 0.000 1.117 1122 S CA -0.731 57.521 58.200 0.088 0.000 0.873 1122 S CB 2.819 66.053 63.200 0.057 0.000 1.108 1122 S HN 0.046 nan 8.310 nan 0.000 0.477 1123 Q N 0.822 120.611 119.800 -0.018 0.000 2.288 1123 Q HA 0.488 4.828 4.340 -0.001 0.000 0.254 1123 Q C -1.784 174.109 176.000 -0.178 0.000 0.932 1123 Q CA -0.019 55.798 55.803 0.023 0.000 0.902 1123 Q CB 0.427 29.187 28.738 0.037 0.000 1.203 1123 Q HN 0.550 nan 8.270 nan 0.000 0.415 1124 F N 3.868 123.865 119.950 0.078 0.000 2.493 1124 F HA 0.499 5.026 4.527 -0.001 0.000 0.329 1124 F C -0.426 175.379 175.800 0.008 0.000 1.126 1124 F CA -0.640 57.368 58.000 0.014 0.000 0.937 1124 F CB 1.454 40.455 39.000 0.002 0.000 1.146 1124 F HN 0.402 nan 8.300 nan 0.000 0.442 1125 I N 4.393 125.032 120.570 0.114 0.000 2.410 1125 I HA 0.495 4.665 4.170 -0.001 0.000 0.286 1125 I C -1.191 175.003 176.117 0.129 0.000 1.009 1125 I CA -0.782 60.576 61.300 0.097 0.000 1.111 1125 I CB 1.680 39.705 38.000 0.040 0.000 1.262 1125 I HN 0.186 nan 8.210 nan 0.000 0.443 1126 V N 7.408 127.418 119.914 0.159 0.000 2.483 1126 V HA 0.444 4.564 4.120 -0.001 0.000 0.297 1126 V C -0.007 176.181 176.094 0.157 0.000 1.027 1126 V CA -0.494 61.936 62.300 0.217 0.000 0.855 1126 V CB 2.030 34.008 31.823 0.258 0.000 0.995 1126 V HN 0.490 nan 8.190 nan 0.000 0.424 1127 I N 4.094 124.757 120.570 0.155 0.000 2.342 1127 I HA 0.582 4.752 4.170 -0.001 0.000 0.291 1127 I C 0.316 176.499 176.117 0.109 0.000 1.010 1127 I CA 0.401 61.769 61.300 0.113 0.000 1.308 1127 I CB 1.633 39.694 38.000 0.102 0.000 1.400 1127 I HN 0.688 nan 8.210 nan 0.000 0.488 1128 T N 5.954 120.561 114.554 0.089 0.000 2.885 1128 T HA 0.448 4.798 4.350 -0.001 0.000 0.322 1128 T C 0.013 174.752 174.700 0.066 0.000 1.387 1128 T CA -0.540 61.610 62.100 0.083 0.000 1.041 1128 T CB 1.142 70.056 68.868 0.077 0.000 1.287 1128 T HN 0.462 nan 8.240 nan 0.000 0.491 1129 L N 2.376 123.648 121.223 0.081 0.000 2.728 1129 L HA 0.405 4.745 4.340 -0.001 0.000 0.238 1129 L C 0.639 177.466 176.870 -0.073 0.000 1.143 1129 L CA -0.258 54.598 54.840 0.026 0.000 0.937 1129 L CB 0.157 42.293 42.059 0.128 0.000 1.225 1129 L HN 0.275 nan 8.230 nan 0.000 0.507 1130 R N 0.989 121.480 120.500 -0.015 0.000 2.229 1130 R HA 0.115 4.455 4.340 -0.001 0.000 0.332 1130 R C 0.433 176.706 176.300 -0.045 0.000 0.989 1130 R CA -0.315 55.761 56.100 -0.040 0.000 0.842 1130 R CB 1.286 31.602 30.300 0.028 0.000 1.119 1130 R HN 0.090 nan 8.270 nan 0.000 0.456 1131 D N 1.621 121.975 120.400 -0.077 0.000 2.133 1131 D HA -0.160 4.480 4.640 -0.001 0.000 0.195 1131 D C 1.247 177.525 176.300 -0.036 0.000 0.997 1131 D CA 1.129 55.094 54.000 -0.058 0.000 0.840 1131 D CB -0.503 40.254 40.800 -0.071 0.000 0.947 1131 D HN 0.301 nan 8.370 nan 0.000 0.452 1136 N N 1.266 119.957 118.700 -0.015 0.000 2.273 1136 N HA 0.429 5.168 4.740 -0.001 0.000 0.231 1136 N C 0.413 175.919 175.510 -0.006 0.000 1.134 1136 N CA 0.737 53.778 53.050 -0.014 0.000 0.856 1136 N CB 0.796 39.268 38.487 -0.024 0.000 1.068 1136 N HN 0.646 nan 8.380 nan 0.000 0.510 1137 A N 0.433 123.255 122.820 0.003 0.000 2.466 1137 A HA 0.059 4.378 4.320 -0.001 0.000 0.238 1137 A C 1.000 178.594 177.584 0.016 0.000 1.074 1137 A CA 0.056 52.103 52.037 0.016 0.000 0.774 1137 A CB 0.560 19.575 19.000 0.025 0.000 1.015 1137 A HN 0.118 nan 8.150 nan 0.000 0.498 1138 D N 0.398 120.813 120.400 0.025 0.000 2.149 1138 D HA 0.004 4.644 4.640 -0.001 0.000 0.201 1138 D C 0.223 176.534 176.300 0.018 0.000 0.972 1138 D CA 1.329 55.342 54.000 0.022 0.000 0.835 1138 D CB 0.214 41.033 40.800 0.031 0.000 0.966 1138 D HN 0.380 nan 8.370 nan 0.000 0.476 1139 K N 0.224 120.637 120.400 0.022 0.000 2.477 1139 K HA 0.545 4.865 4.320 -0.001 0.000 0.255 1139 K C -0.637 175.975 176.600 0.019 0.000 0.952 1139 K CA -0.625 55.673 56.287 0.017 0.000 0.826 1139 K CB 2.896 35.406 32.500 0.015 0.000 1.331 1139 K HN -0.116 nan 8.250 nan 0.000 0.437 1140 I N 2.651 123.229 120.570 0.013 0.000 2.466 1140 I HA 0.434 4.604 4.170 -0.001 0.000 0.289 1140 I C -0.296 175.828 176.117 0.011 0.000 1.026 1140 I CA -0.752 60.556 61.300 0.014 0.000 1.078 1140 I CB 1.677 39.682 38.000 0.009 0.000 1.249 1140 I HN 0.328 nan 8.210 nan 0.000 0.429 1141 I N 4.656 125.235 120.570 0.014 0.000 2.354 1141 I HA 0.474 4.644 4.170 -0.001 0.000 0.292 1141 I C 0.558 176.683 176.117 0.013 0.000 0.989 1141 I CA -0.366 60.941 61.300 0.011 0.000 1.188 1141 I CB 1.772 39.779 38.000 0.012 0.000 1.342 1141 I HN 0.659 nan 8.210 nan 0.000 0.457 1142 G N 5.722 114.527 108.800 0.009 0.000 2.343 1142 G HA2 0.579 4.539 3.960 -0.001 0.000 0.319 1142 G HA3 0.579 4.539 3.960 -0.001 0.000 0.319 1142 G C -0.794 174.112 174.900 0.011 0.000 1.126 1142 G CA -0.294 44.812 45.100 0.009 0.000 0.889 1142 G HN 0.341 nan 8.290 nan 0.000 0.457 1143 V N 1.806 121.729 119.914 0.015 0.000 2.513 1143 V HA 0.780 4.900 4.120 -0.001 0.000 0.299 1143 V C 0.303 176.407 176.094 0.017 0.000 1.035 1143 V CA -0.434 61.876 62.300 0.017 0.000 0.889 1143 V CB 1.190 33.027 31.823 0.023 0.000 0.988 1143 V HN 1.109 nan 8.190 nan 0.000 0.440 1147 D N 2.997 123.403 120.400 0.009 0.000 2.751 1147 D HA -0.199 4.441 4.640 -0.001 0.000 0.233 1147 D C 0.741 177.047 176.300 0.009 0.000 1.149 1147 D CA 2.254 56.259 54.000 0.009 0.000 0.682 1147 D CB -0.999 39.806 40.800 0.007 0.000 1.068 1147 D HN 1.098 nan 8.370 nan 0.000 0.429 1148 G N -2.274 106.533 108.800 0.011 0.000 2.179 1148 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.260 1148 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.260 1148 G C 0.299 175.206 174.900 0.012 0.000 0.977 1148 G CA 0.332 45.440 45.100 0.012 0.000 0.641 1148 G HN 0.622 nan 8.290 nan 0.000 0.533 1149 V N 1.210 121.130 119.914 0.011 0.000 2.495 1149 V HA 0.677 4.797 4.120 -0.001 0.000 0.298 1149 V C 0.540 176.641 176.094 0.011 0.000 1.031 1149 V CA -0.376 61.930 62.300 0.010 0.000 0.871 1149 V CB 1.832 33.660 31.823 0.008 0.000 0.988 1149 V HN 0.317 nan 8.190 nan 0.000 0.432 1150 S N 4.224 119.931 115.700 0.012 0.000 2.584 1150 S HA 0.586 5.056 4.470 -0.001 0.000 0.273 1150 S C -0.205 174.401 174.600 0.010 0.000 1.311 1150 S CA -0.651 57.556 58.200 0.013 0.000 1.034 1150 S CB 0.807 64.016 63.200 0.015 0.000 0.939 1150 S HN 0.872 nan 8.310 nan 0.000 0.513 1151 K N -0.370 120.036 120.400 0.009 0.000 2.508 1151 K HA 0.726 5.046 4.320 -0.001 0.000 0.260 1151 K C -1.132 175.472 176.600 0.007 0.000 0.949 1151 K CA -1.026 55.265 56.287 0.007 0.000 0.834 1151 K CB 1.531 34.034 32.500 0.005 0.000 1.365 1151 K HN 0.414 nan 8.250 nan 0.000 0.437 1152 V N -0.621 119.296 119.914 0.005 0.000 2.769 1152 V HA 0.853 4.973 4.120 -0.001 0.000 0.312 1152 V C -0.285 175.811 176.094 0.002 0.000 1.058 1152 V CA -0.475 61.828 62.300 0.004 0.000 0.952 1152 V CB 1.268 33.093 31.823 0.003 0.000 1.019 1152 V HN 0.814 nan 8.190 nan 0.000 0.445 1153 V N 0.427 120.343 119.914 0.003 0.000 3.130 1153 V HA 0.816 4.936 4.120 -0.001 0.000 0.310 1153 V C -0.046 176.049 176.094 0.001 0.000 1.158 1153 V CA -0.131 62.170 62.300 0.001 0.000 1.029 1153 V CB 1.460 33.283 31.823 0.001 0.000 1.057 1153 V HN 1.396 nan 8.190 nan 0.000 0.436 1154 S N 1.764 117.464 115.700 0.000 0.000 2.545 1154 S HA 0.724 5.194 4.470 -0.001 0.000 0.275 1154 S C -0.619 173.981 174.600 0.000 0.000 1.299 1154 S CA -0.475 57.725 58.200 0.001 0.000 1.048 1154 S CB 0.002 63.202 63.200 -0.000 0.000 0.938 1154 S HN 0.715 nan 8.310 nan 0.000 0.496 1155 L N 3.820 125.044 121.223 0.001 0.000 2.362 1155 L HA 0.493 4.832 4.340 -0.001 0.000 0.271 1155 L C 0.474 177.343 176.870 -0.002 0.000 1.002 1155 L CA -0.861 53.979 54.840 -0.001 0.000 0.818 1155 L CB 2.343 44.401 42.059 -0.001 0.000 1.298 1155 L HN 0.847 nan 8.230 nan 0.000 0.420 1156 S N 1.213 116.911 115.700 -0.003 0.000 2.614 1156 S HA 0.160 4.630 4.470 -0.001 0.000 0.265 1156 S C 0.796 175.392 174.600 -0.007 0.000 1.303 1156 S CA -0.636 57.561 58.200 -0.004 0.000 1.000 1156 S CB 1.208 64.405 63.200 -0.005 0.000 0.935 1156 S HN 0.578 nan 8.310 nan 0.000 0.551 1157 L N 0.833 122.052 121.223 -0.007 0.000 2.046 1157 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 1157 L C 2.607 179.468 176.870 -0.014 0.000 1.077 1157 L CA 2.148 56.981 54.840 -0.011 0.000 0.747 1157 L CB -1.227 40.826 42.059 -0.011 0.000 0.896 1157 L HN 0.989 nan 8.230 nan 0.000 0.432 1158 E N -0.004 120.188 120.200 -0.013 0.000 2.077 1158 E HA -0.266 4.084 4.350 -0.001 0.000 0.193 1158 E C 2.112 178.702 176.600 -0.016 0.000 0.989 1158 E CA 1.532 57.923 56.400 -0.015 0.000 0.800 1158 E CB -0.007 29.685 29.700 -0.012 0.000 0.746 1158 E HN 0.581 nan 8.360 nan 0.000 0.452 1159 K N 0.384 120.776 120.400 -0.013 0.000 2.057 1159 K HA 0.003 4.323 4.320 -0.001 0.000 0.206 1159 K C 1.395 177.985 176.600 -0.016 0.000 1.050 1159 K CA 0.647 56.926 56.287 -0.013 0.000 0.935 1159 K CB -0.142 32.353 32.500 -0.009 0.000 0.715 1159 K HN 0.083 nan 8.250 nan 0.000 0.439 1163 I N 2.184 122.733 120.570 -0.035 0.000 2.226 1163 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 1163 I C 2.116 178.200 176.117 -0.054 0.000 1.100 1163 I CA 1.444 62.723 61.300 -0.034 0.000 1.374 1163 I CB -0.029 37.958 38.000 -0.022 0.000 1.057 1163 I HN 0.126 nan 8.210 nan 0.000 0.413 1164 L N -0.178 121.001 121.223 -0.072 0.000 2.156 1164 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 1164 L C 2.473 179.250 176.870 -0.154 0.000 1.095 1164 L CA 0.952 55.721 54.840 -0.119 0.000 0.770 1164 L CB -0.472 41.513 42.059 -0.123 0.000 0.914 1164 L HN 0.187 nan 8.230 nan 0.000 0.439 1165 E N 0.733 120.865 120.200 -0.113 0.000 2.085 1165 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 1165 E C 2.013 178.553 176.600 -0.100 0.000 0.994 1165 E CA 1.359 57.693 56.400 -0.109 0.000 0.801 1165 E CB 0.054 29.711 29.700 -0.072 0.000 0.743 1165 E HN 0.409 nan 8.360 nan 0.000 0.453 1166 E N -0.428 119.729 120.200 -0.072 0.000 2.106 1166 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 1166 E C 2.158 178.727 176.600 -0.052 0.000 0.984 1166 E CA 0.957 57.328 56.400 -0.048 0.000 0.806 1166 E CB -0.104 29.579 29.700 -0.028 0.000 0.750 1166 E HN 0.330 nan 8.360 nan 0.000 0.458 1167 I N 0.880 121.401 120.570 -0.081 0.000 2.252 1167 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 1167 I C 2.275 178.295 176.117 -0.162 0.000 1.102 1167 I CA 0.823 62.077 61.300 -0.076 0.000 1.385 1167 I CB -0.100 37.849 38.000 -0.084 0.000 1.064 1167 I HN -0.013 nan 8.210 nan 0.000 0.414 1168 R N 0.926 121.212 120.500 -0.357 0.000 2.237 1168 R HA -0.082 4.258 4.340 -0.001 0.000 0.219 1168 R C 1.940 178.134 176.300 -0.176 0.000 1.080 1168 R CA 0.707 56.442 56.100 -0.610 0.000 0.995 1168 R CB -0.425 29.515 30.300 -0.599 0.000 0.875 1168 R HN 0.425 nan 8.270 nan 0.000 0.462 1169 K N 0.770 121.128 120.400 -0.070 0.000 2.288 1169 K HA -0.016 4.304 4.320 -0.001 0.000 0.201 1169 K C 0.254 176.902 176.600 0.080 0.000 1.048 1169 K CA 0.767 57.061 56.287 0.012 0.000 0.956 1169 K CB 0.201 32.700 32.500 -0.002 0.000 0.746 1169 K HN 0.089 nan 8.250 nan 0.000 0.461 1170 K N 1.385 121.855 120.400 0.118 0.000 2.143 1170 K HA 0.084 4.404 4.320 -0.001 0.000 0.272 1170 K C -0.238 176.493 176.600 0.218 0.000 1.001 1170 K CA -0.469 55.903 56.287 0.142 0.000 0.915 1170 K CB 1.259 33.832 32.500 0.122 0.000 1.047 1170 K HN -0.158 nan 8.250 nan 0.000 0.458 1171 Q N 0.555 120.437 119.800 0.136 0.000 2.300 1171 Q HA 0.088 4.428 4.340 -0.001 0.000 0.280 1171 Q C 0.680 176.720 176.000 0.066 0.000 1.033 1171 Q CA 1.708 57.572 55.803 0.100 0.000 0.903 1171 Q CB 0.347 29.116 28.738 0.052 0.000 1.195 1171 Q HN 0.832 nan 8.270 nan 0.000 0.386 1172 G N 4.086 112.870 108.800 -0.026 0.000 2.143 1172 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.248 1172 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.248 1172 G C 0.559 175.373 174.900 -0.143 0.000 0.991 1172 G CA 0.457 45.475 45.100 -0.136 0.000 0.689 1172 G HN 0.934 nan 8.290 nan 0.000 0.522 1173 W N 0.014 121.324 121.300 0.017 0.000 2.331 1173 W HA 0.015 4.675 4.660 0.000 0.000 0.291 1173 W C 0.606 177.142 176.519 0.028 0.000 1.214 1173 W CA 0.847 58.205 57.345 0.021 0.000 1.228 1173 W CB -0.560 28.912 29.460 0.019 0.000 1.135 1173 W HN 0.516 nan 8.180 nan 0.000 0.537 1174 E N 1.663 121.379 120.200 -0.806 0.000 2.398 1174 E HA -0.120 4.230 4.350 -0.001 0.000 0.263 1174 E C 0.678 177.158 176.600 -0.200 0.000 1.046 1174 E CA -0.290 55.709 56.400 -0.670 0.000 0.908 1174 E CB 0.334 29.380 29.700 -1.090 0.000 0.963 1174 E HN 0.027 nan 8.360 nan 0.000 0.431 1175 H N 2.764 121.758 119.070 -0.128 0.000 3.038 1175 H HA -0.048 4.507 4.556 -0.001 0.000 0.338 1175 H C 0.784 176.081 175.328 -0.051 0.000 1.041 1175 H CA 1.881 57.888 56.048 -0.068 0.000 1.394 1175 H CB 0.493 30.212 29.762 -0.072 0.000 1.357 1175 H HN 0.829 nan 8.280 nan 0.000 0.600 1176 G N 3.670 112.020 108.800 -0.751 0.000 2.176 1176 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.232 1176 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.232 1176 G C 0.201 174.971 174.900 -0.217 0.000 0.986 1176 G CA 0.262 45.074 45.100 -0.480 0.000 0.643 1176 G HN 0.720 nan 8.290 nan 0.000 0.522 1177 N N 0.000 118.587 118.700 -0.188 0.000 1.763 1177 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 1177 N CA 0.000 52.973 53.050 -0.129 0.000 0.885 1177 N CB 0.000 38.404 38.487 -0.138 0.000 1.341 1177 N HN 0.000 nan 8.380 nan 0.000 0.667