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 1u0n_1_B DATA FIRST_RESID 1001 DATA SEQUENCE DcPSGWSSYE GNcYKFFQQK MNWADAERFc SEQAKGGHLV SIKIYSKEKD DATA SEQUENCE FVGDLVTKNI QSSDLYAWIG LRVENKEKQC SSEWSDGSSV SYENVVERTV DATA SEQUENCE KKcFALEKDL GFVLWINLYc AQKNPFVcKS PPP 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 1001 D HA 0.000 nan 4.640 nan 0.000 0.175 1001 D C 0.000 176.291 176.300 -0.015 0.000 2.045 1001 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 1001 D CB 0.000 40.809 40.800 0.016 0.000 0.688 1002 c N 3.749 122.359 118.600 0.016 0.000 2.452 1002 c HA 0.623 5.192 4.570 -0.001 0.000 0.379 1002 c C -1.974 172.109 174.090 -0.012 0.000 1.275 1002 c CA -1.062 55.268 56.329 0.001 0.000 2.056 1002 c CB 0.617 43.196 42.510 0.115 0.000 2.506 1002 c HN 0.269 nan 8.230 nan 0.000 0.560 1003 P HA -0.008 nan 4.420 nan 0.000 0.262 1003 P C -0.040 177.299 177.300 0.065 0.000 1.182 1003 P CA 0.621 63.645 63.100 -0.126 0.000 0.761 1003 P CB 0.457 31.945 31.700 -0.354 0.000 0.795 1004 S N 2.568 118.328 115.700 0.100 0.000 3.074 1004 S HA 0.120 4.590 4.470 -0.001 0.000 0.359 1004 S C 1.441 176.211 174.600 0.283 0.000 1.207 1004 S CA 1.102 59.397 58.200 0.159 0.000 1.061 1004 S CB -1.483 61.780 63.200 0.106 0.000 0.769 1004 S HN 0.987 nan 8.310 nan 0.000 0.512 1005 G N 3.906 112.863 108.800 0.262 0.000 2.184 1005 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.206 1005 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.206 1005 G C -0.404 174.607 174.900 0.185 0.000 0.995 1005 G CA -0.086 45.139 45.100 0.207 0.000 0.651 1005 G HN 0.643 nan 8.290 nan 0.000 0.511 1006 W N 1.378 122.705 121.300 0.045 0.000 2.666 1006 W HA 0.762 5.422 4.660 -0.001 0.000 0.334 1006 W C 0.303 176.901 176.519 0.132 0.000 1.051 1006 W CA -0.681 56.712 57.345 0.081 0.000 1.224 1006 W CB 1.696 31.221 29.460 0.108 0.000 1.405 1006 W HN 0.136 nan 8.180 nan 0.000 0.513 1007 S N 1.274 117.202 115.700 0.380 0.000 2.585 1007 S HA 0.614 5.083 4.470 -0.001 0.000 0.277 1007 S C -0.073 174.878 174.600 0.585 0.000 1.241 1007 S CA -0.817 57.628 58.200 0.408 0.000 1.041 1007 S CB 1.192 64.596 63.200 0.339 0.000 0.987 1007 S HN 0.372 nan 8.310 nan 0.000 0.512 1008 S N 1.534 117.521 115.700 0.478 0.000 2.537 1008 S HA 0.744 5.214 4.470 -0.001 0.000 0.301 1008 S C -1.242 173.498 174.600 0.233 0.000 1.092 1008 S CA -0.697 57.735 58.200 0.387 0.000 1.048 1008 S CB 1.101 64.430 63.200 0.215 0.000 1.053 1008 S HN 0.776 nan 8.310 nan 0.000 0.501 1009 Y N 0.767 121.040 120.300 -0.046 0.000 2.313 1009 Y HA 0.430 4.979 4.550 -0.001 0.000 0.320 1009 Y C -0.554 175.298 175.900 -0.080 0.000 1.171 1009 Y CA -0.200 57.666 58.100 -0.391 0.000 1.093 1009 Y CB 1.204 38.682 38.460 -1.637 0.000 1.224 1009 Y HN 0.988 nan 8.280 nan 0.000 0.421 1010 E N 4.231 124.114 120.200 -0.529 0.000 2.320 1010 E HA -0.140 4.209 4.350 -0.001 0.000 0.234 1010 E C 0.743 177.280 176.600 -0.104 0.000 1.183 1010 E CA 1.703 57.889 56.400 -0.356 0.000 0.713 1010 E CB -1.361 28.109 29.700 -0.383 0.000 1.226 1010 E HN 1.543 nan 8.360 nan 0.000 0.382 1011 G N 0.202 108.960 108.800 -0.071 0.000 2.305 1011 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.287 1011 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.287 1011 G C -0.115 174.775 174.900 -0.016 0.000 1.036 1011 G CA 0.418 45.499 45.100 -0.031 0.000 0.887 1011 G HN 0.382 nan 8.290 nan 0.000 0.505 1012 N N -1.498 117.209 118.700 0.012 0.000 2.329 1012 N HA 0.481 5.221 4.740 -0.001 0.000 0.282 1012 N C -0.737 174.747 175.510 -0.044 0.000 1.198 1012 N CA -0.235 52.769 53.050 -0.077 0.000 0.790 1012 N CB 1.854 40.226 38.487 -0.192 0.000 1.579 1012 N HN 0.118 nan 8.380 nan 0.000 0.475 1013 c N 2.243 120.785 118.600 -0.097 0.000 2.264 1013 c HA 0.562 5.131 4.570 -0.001 0.000 0.324 1013 c C -0.472 173.811 174.090 0.321 0.000 1.267 1013 c CA -0.709 55.724 56.329 0.174 0.000 1.618 1013 c CB -1.701 40.844 42.510 0.058 0.000 2.278 1013 c HN 0.535 nan 8.230 nan 0.000 0.499 1014 Y N 1.329 121.985 120.300 0.593 0.000 2.509 1014 Y HA 0.711 5.260 4.550 -0.001 0.000 0.341 1014 Y C 0.198 176.206 175.900 0.181 0.000 1.038 1014 Y CA -0.806 57.576 58.100 0.470 0.000 1.089 1014 Y CB 1.399 40.147 38.460 0.479 0.000 1.241 1014 Y HN 0.565 nan 8.280 nan 0.000 0.468 1015 K N 2.046 122.438 120.400 -0.012 0.000 2.570 1015 K HA 0.335 4.654 4.320 -0.001 0.000 0.256 1015 K C -2.225 174.030 176.600 -0.575 0.000 0.939 1015 K CA -0.608 55.300 56.287 -0.632 0.000 0.833 1015 K CB 1.356 32.755 32.500 -1.836 0.000 1.318 1015 K HN 0.576 nan 8.250 nan 0.000 0.433 1016 F N 5.094 124.619 119.950 -0.709 0.000 2.411 1016 F HA 0.534 5.060 4.527 -0.001 0.000 0.350 1016 F C -1.475 173.790 175.800 -0.891 0.000 1.114 1016 F CA -0.382 57.261 58.000 -0.596 0.000 1.135 1016 F CB 0.498 39.230 39.000 -0.446 0.000 1.120 1016 F HN 0.350 nan 8.300 nan 0.000 0.495 1017 F N 4.491 123.513 119.950 -1.546 0.000 2.426 1017 F HA 0.281 4.807 4.527 -0.001 0.000 0.348 1017 F C 0.113 174.965 175.800 -1.581 0.000 1.124 1017 F CA -0.800 56.360 58.000 -1.400 0.000 1.008 1017 F CB 1.647 39.733 39.000 -1.523 0.000 1.139 1017 F HN 0.410 nan 8.300 nan 0.000 0.452 1018 Q N 3.845 123.179 119.800 -0.777 0.000 3.026 1018 Q HA 0.154 4.493 4.340 -0.001 0.000 0.258 1018 Q C -0.884 174.959 176.000 -0.262 0.000 1.388 1018 Q CA 0.227 55.772 55.803 -0.430 0.000 1.000 1018 Q CB 0.023 28.725 28.738 -0.060 0.000 1.634 1018 Q HN 0.634 nan 8.270 nan 0.000 0.571 1019 Q N 2.501 122.123 119.800 -0.296 0.000 2.483 1019 Q HA 0.224 4.563 4.340 -0.001 0.000 0.245 1019 Q C -1.180 174.849 176.000 0.048 0.000 0.902 1019 Q CA -0.522 55.219 55.803 -0.103 0.000 0.767 1019 Q CB 0.913 29.567 28.738 -0.141 0.000 1.341 1019 Q HN 0.315 nan 8.270 nan 0.000 0.453 1020 K N 4.356 124.778 120.400 0.036 0.000 2.382 1020 K HA 0.229 4.548 4.320 -0.001 0.000 0.286 1020 K C -0.255 176.397 176.600 0.088 0.000 1.062 1020 K CA 0.770 57.103 56.287 0.077 0.000 1.000 1020 K CB 0.363 32.888 32.500 0.043 0.000 0.954 1020 K HN 0.493 nan 8.250 nan 0.000 0.470 1021 M N 1.321 121.002 119.600 0.136 0.000 2.704 1021 M HA 0.224 4.704 4.480 -0.001 0.000 0.284 1021 M C -0.475 175.963 176.300 0.231 0.000 1.275 1021 M CA -1.218 54.124 55.300 0.070 0.000 0.811 1021 M CB 1.866 34.397 32.600 -0.115 0.000 1.741 1021 M HN 0.515 nan 8.290 nan 0.000 0.458 1022 N N -0.777 117.985 118.700 0.104 0.000 2.467 1022 N HA 0.133 4.872 4.740 -0.001 0.000 0.262 1022 N C 0.107 175.488 175.510 -0.214 0.000 1.234 1022 N CA -0.732 52.401 53.050 0.139 0.000 0.952 1022 N CB 0.934 39.411 38.487 -0.016 0.000 1.158 1022 N HN 0.779 nan 8.380 nan 0.000 0.463 1023 W N 1.340 122.077 121.300 -0.940 0.000 2.308 1023 W HA -0.289 4.371 4.660 -0.002 0.000 0.301 1023 W C 2.109 178.189 176.519 -0.731 0.000 1.220 1023 W CA 2.343 58.752 57.345 -1.559 0.000 1.240 1023 W CB -0.477 27.968 29.460 -1.691 0.000 1.142 1023 W HN 0.749 nan 8.180 nan 0.000 0.521 1024 A N -0.020 122.576 122.820 -0.373 0.000 1.841 1024 A HA -0.214 4.105 4.320 -0.001 0.000 0.214 1024 A C 1.696 179.041 177.584 -0.398 0.000 1.195 1024 A CA 2.050 53.895 52.037 -0.320 0.000 0.611 1024 A CB -1.141 17.793 19.000 -0.111 0.000 0.835 1024 A HN 0.258 nan 8.150 nan 0.000 0.443 1025 D N 0.073 120.285 120.400 -0.314 0.000 2.263 1025 D HA 0.010 4.649 4.640 -0.001 0.000 0.208 1025 D C 2.032 178.089 176.300 -0.406 0.000 0.971 1025 D CA 1.269 55.106 54.000 -0.271 0.000 0.867 1025 D CB -0.283 40.411 40.800 -0.176 0.000 0.929 1025 D HN 0.444 nan 8.370 nan 0.000 0.492 1026 A N 0.695 123.120 122.820 -0.658 0.000 1.872 1026 A HA -0.149 4.171 4.320 -0.001 0.000 0.214 1026 A C 2.138 179.284 177.584 -0.730 0.000 1.187 1026 A CA 1.536 52.933 52.037 -1.068 0.000 0.614 1026 A CB -0.432 17.835 19.000 -1.221 0.000 0.826 1026 A HN 0.125 nan 8.150 nan 0.000 0.442 1027 E N 0.485 120.250 120.200 -0.724 0.000 2.058 1027 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 1027 E C 2.122 178.553 176.600 -0.282 0.000 0.997 1027 E CA 1.930 58.015 56.400 -0.525 0.000 0.801 1027 E CB -0.312 28.944 29.700 -0.741 0.000 0.746 1027 E HN 0.537 nan 8.360 nan 0.000 0.450 1028 R N -0.884 119.451 120.500 -0.274 0.000 2.083 1028 R HA -0.154 4.185 4.340 -0.001 0.000 0.237 1028 R C 2.308 178.517 176.300 -0.151 0.000 1.137 1028 R CA 1.680 57.674 56.100 -0.176 0.000 0.951 1028 R CB -0.879 29.328 30.300 -0.155 0.000 0.851 1028 R HN 0.328 nan 8.270 nan 0.000 0.434 1029 F N 0.658 120.427 119.950 -0.301 0.000 2.091 1029 F HA -0.305 4.221 4.527 -0.001 0.000 0.299 1029 F C 2.059 177.734 175.800 -0.208 0.000 1.103 1029 F CA 1.770 59.613 58.000 -0.261 0.000 1.228 1029 F CB -0.730 38.061 39.000 -0.348 0.000 0.984 1029 F HN 0.125 nan 8.300 nan 0.000 0.477 1030 c N 0.308 118.957 118.600 0.081 0.000 2.432 1030 c HA -0.178 4.391 4.570 -0.001 0.000 0.277 1030 c C 3.275 177.324 174.090 -0.068 0.000 1.249 1030 c CA 1.497 57.881 56.329 0.091 0.000 1.725 1030 c CB -1.519 41.075 42.510 0.140 0.000 2.028 1030 c HN 0.742 nan 8.230 nan 0.000 0.477 1031 S N 1.575 117.196 115.700 -0.132 0.000 2.365 1031 S HA -0.257 4.212 4.470 -0.001 0.000 0.225 1031 S C 1.424 175.911 174.600 -0.189 0.000 1.039 1031 S CA 1.972 60.058 58.200 -0.189 0.000 1.033 1031 S CB -0.690 62.420 63.200 -0.149 0.000 0.887 1031 S HN 0.757 nan 8.310 nan 0.000 0.447 1032 E N 0.397 120.468 120.200 -0.215 0.000 2.482 1032 E HA 0.016 4.365 4.350 -0.001 0.000 0.196 1032 E C 2.037 178.486 176.600 -0.251 0.000 1.047 1032 E CA 0.436 56.701 56.400 -0.224 0.000 0.869 1032 E CB -0.089 29.468 29.700 -0.238 0.000 0.836 1032 E HN 0.505 nan 8.360 nan 0.000 0.520 1033 Q N 0.658 120.296 119.800 -0.269 0.000 2.187 1033 Q HA 0.078 4.417 4.340 -0.001 0.000 0.199 1033 Q C -0.310 175.649 176.000 -0.069 0.000 0.957 1033 Q CA 0.881 56.579 55.803 -0.175 0.000 0.857 1033 Q CB 0.513 29.209 28.738 -0.069 0.000 0.929 1033 Q HN 0.170 nan 8.270 nan 0.000 0.453 1034 A N -1.890 120.866 122.820 -0.108 0.000 2.599 1034 A HA 0.645 4.964 4.320 -0.001 0.000 0.294 1034 A C -1.292 176.192 177.584 -0.168 0.000 1.055 1034 A CA -0.421 51.514 52.037 -0.170 0.000 0.683 1034 A CB 0.275 19.103 19.000 -0.287 0.000 1.278 1034 A HN 0.077 nan 8.150 nan 0.000 0.412 1035 K N 0.266 120.569 120.400 -0.162 0.000 2.430 1035 K HA 0.498 4.817 4.320 -0.001 0.000 0.280 1035 K C 1.430 177.940 176.600 -0.151 0.000 1.063 1035 K CA 0.704 56.906 56.287 -0.142 0.000 1.071 1035 K CB -0.670 31.762 32.500 -0.114 0.000 0.899 1035 K HN 2.758 nan 8.250 nan 0.000 0.473 1036 G N 1.450 110.140 108.800 -0.184 0.000 2.141 1036 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.242 1036 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.242 1036 G C 0.739 175.435 174.900 -0.341 0.000 0.982 1036 G CA 0.415 45.395 45.100 -0.199 0.000 0.662 1036 G HN 1.732 nan 8.290 nan 0.000 0.527 1037 G N -0.263 108.327 108.800 -0.351 0.000 2.398 1037 G HA2 0.525 4.485 3.960 -0.001 0.000 0.246 1037 G HA3 0.525 4.485 3.960 -0.001 0.000 0.246 1037 G C -0.202 174.378 174.900 -0.532 0.000 1.289 1037 G CA 0.310 45.247 45.100 -0.271 0.000 0.869 1037 G HN 0.569 nan 8.290 nan 0.000 0.543 1038 H N 0.201 119.315 119.070 0.072 0.000 2.967 1038 H HA 0.205 4.760 4.556 -0.001 0.000 0.318 1038 H C -0.448 174.936 175.328 0.093 0.000 1.375 1038 H CA -0.783 55.287 56.048 0.036 0.000 1.132 1038 H CB 1.019 30.797 29.762 0.027 0.000 1.848 1038 H HN 0.328 nan 8.280 nan 0.000 0.524 1039 L N 1.465 122.801 121.223 0.189 0.000 2.453 1039 L HA 0.038 4.377 4.340 -0.001 0.000 0.272 1039 L C 1.051 178.066 176.870 0.241 0.000 1.182 1039 L CA -0.228 54.721 54.840 0.180 0.000 0.858 1039 L CB 0.584 42.669 42.059 0.042 0.000 1.120 1039 L HN 0.249 nan 8.230 nan 0.000 0.474 1040 V N 4.007 124.100 119.914 0.299 0.000 2.843 1040 V HA -0.068 4.051 4.120 -0.001 0.000 0.305 1040 V C 0.478 176.718 176.094 0.244 0.000 1.120 1040 V CA 0.140 62.637 62.300 0.328 0.000 1.254 1040 V CB 1.169 33.237 31.823 0.408 0.000 0.901 1040 V HN 0.923 nan 8.190 nan 0.000 0.503 1041 S N 7.711 123.558 115.700 0.245 0.000 2.454 1041 S HA 0.691 5.160 4.470 -0.001 0.000 0.306 1041 S C -0.875 173.859 174.600 0.223 0.000 1.100 1041 S CA -0.913 57.383 58.200 0.160 0.000 1.087 1041 S CB 1.614 64.892 63.200 0.130 0.000 1.019 1041 S HN 0.561 nan 8.310 nan 0.000 0.480 1042 I N 2.218 122.905 120.570 0.195 0.000 2.354 1042 I HA 0.359 4.528 4.170 -0.001 0.000 0.286 1042 I C 0.293 176.615 176.117 0.341 0.000 1.007 1042 I CA -0.726 60.766 61.300 0.319 0.000 1.167 1042 I CB 1.132 39.426 38.000 0.490 0.000 1.320 1042 I HN 0.843 nan 8.210 nan 0.000 0.458 1043 K N 6.440 126.988 120.400 0.247 0.000 2.245 1043 K HA 0.102 4.422 4.320 -0.001 0.000 0.281 1043 K C 1.297 177.960 176.600 0.104 0.000 1.079 1043 K CA -0.286 56.106 56.287 0.175 0.000 1.000 1043 K CB 0.360 32.961 32.500 0.168 0.000 1.038 1043 K HN 0.467 nan 8.250 nan 0.000 0.430 1044 I N 3.470 124.042 120.570 0.005 0.000 2.237 1044 I HA -0.347 3.822 4.170 -0.001 0.000 0.245 1044 I C 0.312 176.175 176.117 -0.423 0.000 1.013 1044 I CA 1.895 62.967 61.300 -0.380 0.000 1.298 1044 I CB -0.533 37.026 38.000 -0.736 0.000 0.995 1044 I HN 0.593 nan 8.210 nan 0.000 0.422 1045 Y N 0.953 121.273 120.300 0.033 0.000 2.842 1045 Y HA 0.441 4.990 4.550 -0.002 0.000 0.334 1045 Y C 0.308 176.244 175.900 0.061 0.000 1.019 1045 Y CA -1.113 57.002 58.100 0.025 0.000 1.258 1045 Y CB 0.678 39.145 38.460 0.012 0.000 1.106 1045 Y HN 0.082 nan 8.280 nan 0.000 0.545 1046 S N -0.041 115.782 115.700 0.205 0.000 2.611 1046 S HA 0.249 4.718 4.470 -0.001 0.000 0.270 1046 S C 0.235 174.938 174.600 0.171 0.000 1.131 1046 S CA -1.250 57.062 58.200 0.188 0.000 0.826 1046 S CB 1.748 65.070 63.200 0.202 0.000 1.095 1046 S HN 0.194 nan 8.310 nan 0.000 0.461 1047 K N 1.028 121.555 120.400 0.212 0.000 2.360 1047 K HA -0.134 4.185 4.320 -0.001 0.000 0.201 1047 K C 1.649 178.277 176.600 0.045 0.000 1.046 1047 K CA 1.891 58.298 56.287 0.199 0.000 0.940 1047 K CB -0.492 32.213 32.500 0.340 0.000 0.748 1047 K HN 0.854 nan 8.250 nan 0.000 0.465 1048 E N 0.806 121.036 120.200 0.050 0.000 2.085 1048 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 1048 E C 1.979 178.544 176.600 -0.058 0.000 0.994 1048 E CA 1.461 57.737 56.400 -0.208 0.000 0.801 1048 E CB -0.027 29.738 29.700 0.107 0.000 0.743 1048 E HN 0.273 nan 8.360 nan 0.000 0.453 1049 K N 0.433 120.866 120.400 0.055 0.000 2.001 1049 K HA -0.229 4.090 4.320 -0.001 0.000 0.214 1049 K C 1.773 178.396 176.600 0.037 0.000 1.050 1049 K CA 2.163 58.501 56.287 0.085 0.000 0.934 1049 K CB -0.130 32.418 32.500 0.079 0.000 0.718 1049 K HN 0.165 nan 8.250 nan 0.000 0.443 1050 D N 0.040 120.452 120.400 0.020 0.000 2.104 1050 D HA -0.195 4.445 4.640 -0.001 0.000 0.194 1050 D C 1.821 178.084 176.300 -0.062 0.000 0.994 1050 D CA 1.176 55.175 54.000 -0.002 0.000 0.830 1050 D CB -0.420 40.395 40.800 0.025 0.000 0.959 1050 D HN 0.202 nan 8.370 nan 0.000 0.452 1051 F N 2.281 122.062 119.950 -0.281 0.000 2.015 1051 F HA -0.300 4.226 4.527 -0.001 0.000 0.297 1051 F C 2.393 177.995 175.800 -0.330 0.000 1.141 1051 F CA 1.451 59.203 58.000 -0.412 0.000 1.192 1051 F CB -0.651 37.776 39.000 -0.955 0.000 0.957 1051 F HN -0.228 nan 8.300 nan 0.000 0.491 1052 V N 0.784 120.505 119.914 -0.322 0.000 2.546 1052 V HA -0.293 3.826 4.120 -0.001 0.000 0.254 1052 V C 2.631 178.605 176.094 -0.200 0.000 1.076 1052 V CA 1.786 63.920 62.300 -0.277 0.000 1.087 1052 V CB -1.841 29.968 31.823 -0.024 0.000 0.674 1052 V HN 0.647 nan 8.190 nan 0.000 0.470 1053 G N -0.245 108.483 108.800 -0.119 0.000 2.484 1053 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.215 1053 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.215 1053 G C 1.463 176.298 174.900 -0.109 0.000 1.219 1053 G CA 0.931 46.013 45.100 -0.031 0.000 0.791 1053 G HN 0.530 nan 8.290 nan 0.000 0.550 1054 D N 0.294 120.585 120.400 -0.182 0.000 2.104 1054 D HA -0.133 4.506 4.640 -0.001 0.000 0.194 1054 D C 2.522 178.643 176.300 -0.300 0.000 0.994 1054 D CA 1.075 54.954 54.000 -0.201 0.000 0.830 1054 D CB -0.179 40.505 40.800 -0.193 0.000 0.959 1054 D HN 0.115 nan 8.370 nan 0.000 0.452 1055 L N 0.695 121.642 121.223 -0.460 0.000 2.064 1055 L HA -0.216 4.123 4.340 -0.001 0.000 0.216 1055 L C 2.315 178.933 176.870 -0.420 0.000 1.077 1055 L CA 1.516 56.066 54.840 -0.483 0.000 0.766 1055 L CB -0.640 41.044 42.059 -0.625 0.000 0.890 1055 L HN -0.007 nan 8.230 nan 0.000 0.435 1056 V N -1.911 117.749 119.914 -0.424 0.000 2.325 1056 V HA -0.196 3.923 4.120 -0.001 0.000 0.229 1056 V C 2.275 178.003 176.094 -0.610 0.000 1.062 1056 V CA 1.694 63.575 62.300 -0.698 0.000 1.039 1056 V CB -0.914 30.472 31.823 -0.728 0.000 0.667 1056 V HN 0.415 nan 8.190 nan 0.000 0.474 1057 T N 1.236 115.614 114.554 -0.294 0.000 2.731 1057 T HA -0.329 4.020 4.350 -0.001 0.000 0.259 1057 T C 1.290 175.895 174.700 -0.158 0.000 1.054 1057 T CA 2.538 64.617 62.100 -0.035 0.000 1.158 1057 T CB -0.539 68.388 68.868 0.098 0.000 0.847 1057 T HN 0.699 nan 8.240 nan 0.000 0.470 1058 K N 1.003 121.278 120.400 -0.208 0.000 2.911 1058 K HA 0.248 4.567 4.320 -0.001 0.000 0.239 1058 K C 0.978 177.434 176.600 -0.240 0.000 1.090 1058 K CA 0.206 56.381 56.287 -0.186 0.000 1.225 1058 K CB 0.204 32.612 32.500 -0.154 0.000 1.087 1058 K HN 0.174 nan 8.250 nan 0.000 0.464 1059 N N -0.070 118.424 118.700 -0.343 0.000 2.323 1059 N HA -0.054 4.685 4.740 -0.001 0.000 0.318 1059 N C 0.862 176.085 175.510 -0.479 0.000 0.772 1059 N CA 0.301 53.129 53.050 -0.371 0.000 0.619 1059 N CB -0.185 38.058 38.487 -0.407 0.000 2.293 1059 N HN 0.262 nan 8.380 nan 0.000 1.086 1060 I N 2.231 122.279 120.570 -0.869 0.000 2.399 1060 I HA -0.152 4.017 4.170 -0.001 0.000 0.254 1060 I C -0.350 175.604 176.117 -0.271 0.000 1.146 1060 I CA 1.164 61.973 61.300 -0.819 0.000 1.412 1060 I CB -0.260 37.173 38.000 -0.944 0.000 1.076 1060 I HN 0.267 nan 8.210 nan 0.000 0.432 1061 Q N 2.168 121.833 119.800 -0.224 0.000 2.740 1061 Q HA -0.194 4.145 4.340 -0.001 0.000 0.132 1061 Q C -0.205 175.761 176.000 -0.057 0.000 1.427 1061 Q CA 0.625 56.364 55.803 -0.106 0.000 0.563 1061 Q CB -0.384 28.296 28.738 -0.097 0.000 0.722 1061 Q HN 0.555 nan 8.270 nan 0.000 0.328 1062 S N -0.619 115.065 115.700 -0.027 0.000 2.806 1062 S HA 0.243 4.712 4.470 -0.001 0.000 0.294 1062 S C -0.028 174.570 174.600 -0.004 0.000 1.239 1062 S CA -0.179 58.015 58.200 -0.010 0.000 1.052 1062 S CB 0.720 63.923 63.200 0.004 0.000 1.332 1062 S HN 0.615 nan 8.310 nan 0.000 0.516 1063 S N 0.153 115.851 115.700 -0.004 0.000 2.539 1063 S HA 0.295 4.764 4.470 -0.001 0.000 0.221 1063 S C -0.476 174.111 174.600 -0.022 0.000 0.987 1063 S CA -0.235 57.956 58.200 -0.016 0.000 0.929 1063 S CB -0.345 62.846 63.200 -0.014 0.000 0.832 1063 S HN 0.486 nan 8.310 nan 0.000 0.492 1064 D N 1.795 122.197 120.400 0.004 0.000 2.372 1064 D HA 0.323 4.963 4.640 -0.001 0.000 0.243 1064 D C 0.981 177.272 176.300 -0.015 0.000 1.121 1064 D CA -0.155 53.847 54.000 0.003 0.000 0.898 1064 D CB 1.019 41.849 40.800 0.050 0.000 1.202 1064 D HN 0.198 nan 8.370 nan 0.000 0.428 1065 L N 0.034 121.140 121.223 -0.194 0.000 2.749 1065 L HA 0.194 4.533 4.340 -0.001 0.000 0.242 1065 L C -0.168 176.451 176.870 -0.419 0.000 1.103 1065 L CA 0.011 54.581 54.840 -0.449 0.000 0.906 1065 L CB 0.128 41.656 42.059 -0.884 0.000 1.228 1065 L HN 0.331 nan 8.230 nan 0.000 0.517 1066 Y N -0.114 120.287 120.300 0.168 0.000 2.570 1066 Y HA 0.740 5.290 4.550 -0.001 0.000 0.345 1066 Y C -0.131 175.809 175.900 0.066 0.000 1.014 1066 Y CA -1.183 56.997 58.100 0.134 0.000 1.063 1066 Y CB 1.821 40.204 38.460 -0.128 0.000 1.272 1066 Y HN -0.185 nan 8.280 nan 0.000 0.477 1067 A N 1.216 124.199 122.820 0.272 0.000 2.385 1067 A HA 0.467 4.786 4.320 -0.001 0.000 0.290 1067 A C -1.719 176.035 177.584 0.284 0.000 1.094 1067 A CA -0.713 51.427 52.037 0.172 0.000 0.729 1067 A CB 0.342 19.406 19.000 0.106 0.000 1.194 1067 A HN 0.865 nan 8.150 nan 0.000 0.442 1068 W N 3.134 124.612 121.300 0.297 0.000 2.295 1068 W HA 0.392 5.052 4.660 -0.001 0.000 0.335 1068 W C 0.681 177.375 176.519 0.292 0.000 1.351 1068 W CA 0.004 57.536 57.345 0.311 0.000 1.273 1068 W CB 0.512 30.116 29.460 0.241 0.000 1.214 1068 W HN 0.662 nan 8.180 nan 0.000 0.563 1069 I N -0.163 120.787 120.570 0.633 0.000 3.170 1069 I HA 0.715 4.884 4.170 -0.001 0.000 0.312 1069 I C 1.168 177.550 176.117 0.442 0.000 1.085 1069 I CA -0.933 60.599 61.300 0.388 0.000 0.999 1069 I CB 1.382 39.483 38.000 0.170 0.000 1.233 1069 I HN 0.556 nan 8.210 nan 0.000 0.467 1070 G N 1.759 110.721 108.800 0.271 0.000 2.443 1070 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.219 1070 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.219 1070 G C 0.602 175.698 174.900 0.328 0.000 1.131 1070 G CA 0.190 45.462 45.100 0.286 0.000 0.775 1070 G HN 0.514 nan 8.290 nan 0.000 0.547 1071 L N 0.933 122.211 121.223 0.092 0.000 2.456 1071 L HA 0.525 4.864 4.340 -0.001 0.000 0.272 1071 L C 0.422 177.297 176.870 0.008 0.000 1.189 1071 L CA -0.319 54.482 54.840 -0.065 0.000 0.846 1071 L CB 0.664 42.462 42.059 -0.434 0.000 1.111 1071 L HN 0.455 nan 8.230 nan 0.000 0.475 1072 R N 2.736 123.188 120.500 -0.081 0.000 2.710 1072 R HA 0.613 4.952 4.340 -0.001 0.000 0.270 1072 R C -1.801 174.461 176.300 -0.064 0.000 1.021 1072 R CA -1.059 54.905 56.100 -0.227 0.000 0.889 1072 R CB 0.901 30.654 30.300 -0.912 0.000 1.243 1072 R HN 0.315 nan 8.270 nan 0.000 0.464 1073 V N 2.728 122.615 119.914 -0.044 0.000 2.529 1073 V HA -0.018 4.101 4.120 -0.001 0.000 0.292 1073 V C 1.249 177.295 176.094 -0.079 0.000 1.028 1073 V CA 0.361 62.657 62.300 -0.008 0.000 1.074 1073 V CB 1.111 32.910 31.823 -0.039 0.000 0.958 1073 V HN 0.941 nan 8.190 nan 0.000 0.481 1074 E N 4.660 124.831 120.200 -0.047 0.000 2.447 1074 E HA -0.003 4.346 4.350 -0.001 0.000 0.195 1074 E C 0.523 177.098 176.600 -0.040 0.000 1.028 1074 E CA -0.010 56.361 56.400 -0.048 0.000 0.876 1074 E CB 0.240 29.920 29.700 -0.033 0.000 0.885 1074 E HN 0.841 nan 8.360 nan 0.000 0.500 1075 N N 1.236 119.913 118.700 -0.038 0.000 2.441 1075 N HA -0.025 4.714 4.740 -0.001 0.000 0.251 1075 N C 0.521 176.005 175.510 -0.043 0.000 1.242 1075 N CA -0.129 52.899 53.050 -0.036 0.000 0.898 1075 N CB 0.690 39.155 38.487 -0.037 0.000 1.100 1075 N HN -0.111 nan 8.380 nan 0.000 0.443 1076 K N 1.146 121.524 120.400 -0.037 0.000 2.243 1076 K HA 0.034 4.353 4.320 -0.001 0.000 0.201 1076 K C 0.000 176.575 176.600 -0.042 0.000 1.051 1076 K CA 0.745 57.011 56.287 -0.035 0.000 0.970 1076 K CB -0.036 32.449 32.500 -0.025 0.000 0.755 1076 K HN 0.501 nan 8.250 nan 0.000 0.465 1077 E N 0.555 120.726 120.200 -0.048 0.000 2.455 1077 E HA -0.023 4.327 4.350 -0.001 0.000 0.259 1077 E C 0.832 177.391 176.600 -0.068 0.000 1.245 1077 E CA 0.482 56.846 56.400 -0.060 0.000 1.013 1077 E CB 0.346 30.003 29.700 -0.072 0.000 0.978 1077 E HN -0.031 nan 8.360 nan 0.000 0.479 1078 K N -0.157 120.195 120.400 -0.080 0.000 2.137 1078 K HA -0.064 4.255 4.320 -0.001 0.000 0.202 1078 K C 0.254 176.797 176.600 -0.096 0.000 1.052 1078 K CA 0.744 56.979 56.287 -0.086 0.000 0.961 1078 K CB 0.069 32.512 32.500 -0.095 0.000 0.741 1078 K HN 0.460 nan 8.250 nan 0.000 0.452 1079 Q N -1.267 118.468 119.800 -0.108 0.000 2.451 1079 Q HA 0.321 4.660 4.340 -0.001 0.000 0.281 1079 Q C -0.743 175.194 176.000 -0.105 0.000 1.099 1079 Q CA -0.836 54.901 55.803 -0.110 0.000 0.806 1079 Q CB 1.624 30.280 28.738 -0.136 0.000 1.419 1079 Q HN -0.013 nan 8.270 nan 0.000 0.427 1080 C N 1.056 120.304 119.300 -0.087 0.000 2.306 1080 C HA 0.595 5.054 4.460 -0.001 0.000 0.341 1080 C C 0.204 175.143 174.990 -0.085 0.000 1.381 1080 C CA -0.490 58.483 59.018 -0.074 0.000 1.784 1080 C CB -1.398 26.316 27.740 -0.045 0.000 2.555 1080 C HN 0.660 nan 8.230 nan 0.000 0.565 1081 S N 0.882 116.506 115.700 -0.127 0.000 2.601 1081 S HA 0.259 4.728 4.470 -0.001 0.000 0.312 1081 S C 1.218 175.711 174.600 -0.178 0.000 1.107 1081 S CA -0.275 57.840 58.200 -0.142 0.000 1.129 1081 S CB 0.594 63.689 63.200 -0.175 0.000 0.982 1081 S HN 0.691 nan 8.310 nan 0.000 0.469 1082 S N 3.074 118.704 115.700 -0.117 0.000 2.402 1082 S HA 0.011 4.480 4.470 -0.001 0.000 0.229 1082 S C 0.502 175.037 174.600 -0.108 0.000 1.021 1082 S CA 0.397 58.536 58.200 -0.102 0.000 0.974 1082 S CB -0.306 62.864 63.200 -0.052 0.000 0.800 1082 S HN 0.784 nan 8.310 nan 0.000 0.484 1083 E N -0.335 119.809 120.200 -0.093 0.000 2.320 1083 E HA 0.417 4.766 4.350 -0.001 0.000 0.264 1083 E C -1.242 175.330 176.600 -0.048 0.000 0.923 1083 E CA -1.032 55.350 56.400 -0.030 0.000 0.796 1083 E CB 0.483 30.210 29.700 0.045 0.000 1.262 1083 E HN 0.386 nan 8.360 nan 0.000 0.428 1084 W N 0.645 121.948 121.300 0.004 0.000 2.166 1084 W HA 0.139 4.798 4.660 -0.001 0.000 0.364 1084 W C 1.800 178.322 176.519 0.004 0.000 1.344 1084 W CA -0.115 57.232 57.345 0.004 0.000 1.471 1084 W CB 0.484 29.949 29.460 0.007 0.000 1.220 1084 W HN 0.579 nan 8.180 nan 0.000 0.666 1085 S N -0.392 115.483 115.700 0.291 0.000 2.595 1085 S HA -0.193 4.276 4.470 -0.001 0.000 0.235 1085 S C 0.715 175.391 174.600 0.127 0.000 0.974 1085 S CA 1.286 59.580 58.200 0.158 0.000 0.942 1085 S CB -0.558 62.721 63.200 0.132 0.000 0.766 1085 S HN 0.590 nan 8.310 nan 0.000 0.536 1086 D N -0.871 119.624 120.400 0.157 0.000 2.433 1086 D HA 0.281 4.920 4.640 -0.001 0.000 0.211 1086 D C 1.379 177.735 176.300 0.093 0.000 1.114 1086 D CA 0.436 54.489 54.000 0.089 0.000 0.837 1086 D CB -0.249 40.572 40.800 0.036 0.000 0.984 1086 D HN 0.434 nan 8.370 nan 0.000 0.505 1087 G N 0.953 109.832 108.800 0.130 0.000 2.299 1087 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.237 1087 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.237 1087 G C 0.474 175.456 174.900 0.137 0.000 1.027 1087 G CA 0.380 45.544 45.100 0.107 0.000 0.619 1087 G HN 0.947 nan 8.290 nan 0.000 0.513 1088 S N 1.102 116.903 115.700 0.170 0.000 2.546 1088 S HA 0.499 4.968 4.470 -0.001 0.000 0.290 1088 S C 0.542 175.338 174.600 0.326 0.000 1.262 1088 S CA 0.669 58.986 58.200 0.196 0.000 1.083 1088 S CB 1.202 64.475 63.200 0.122 0.000 0.859 1088 S HN 1.027 nan 8.310 nan 0.000 0.495 1089 S N 2.921 118.743 115.700 0.203 0.000 2.537 1089 S HA 0.137 4.606 4.470 -0.001 0.000 0.286 1089 S C 0.327 175.048 174.600 0.202 0.000 1.299 1089 S CA -0.720 57.572 58.200 0.154 0.000 1.067 1089 S CB 0.461 63.714 63.200 0.089 0.000 0.864 1089 S HN 0.681 nan 8.310 nan 0.000 0.494 1090 V N 4.303 124.247 119.914 0.049 0.000 2.479 1090 V HA 0.129 4.248 4.120 -0.001 0.000 0.281 1090 V C 1.107 177.231 176.094 0.050 0.000 1.031 1090 V CA 0.648 62.934 62.300 -0.022 0.000 1.038 1090 V CB 0.563 32.178 31.823 -0.346 0.000 0.981 1090 V HN 1.138 nan 8.190 nan 0.000 0.478 1091 S N 4.556 120.346 115.700 0.149 0.000 3.334 1091 S HA 0.126 4.595 4.470 -0.001 0.000 0.224 1091 S C 0.410 175.109 174.600 0.165 0.000 0.959 1091 S CA -0.101 58.179 58.200 0.133 0.000 0.815 1091 S CB -0.105 63.188 63.200 0.156 0.000 0.861 1091 S HN 0.569 nan 8.310 nan 0.000 0.596 1092 Y N 5.238 125.604 120.300 0.109 0.000 2.556 1092 Y HA 0.534 5.083 4.550 -0.001 0.000 0.352 1092 Y C -0.415 175.554 175.900 0.115 0.000 1.006 1092 Y CA -0.959 57.198 58.100 0.095 0.000 1.277 1092 Y CB -0.120 38.399 38.460 0.099 0.000 1.136 1092 Y HN 0.479 nan 8.280 nan 0.000 0.523 1093 E N 2.925 122.929 120.200 -0.328 0.000 2.235 1093 E HA 0.350 4.699 4.350 -0.001 0.000 0.265 1093 E C -1.280 175.028 176.600 -0.487 0.000 0.940 1093 E CA -0.976 55.184 56.400 -0.401 0.000 0.819 1093 E CB 1.275 30.837 29.700 -0.230 0.000 1.206 1093 E HN 0.614 nan 8.360 nan 0.000 0.409 1094 N N 1.384 119.859 118.700 -0.376 0.000 2.628 1094 N HA 0.177 4.916 4.740 -0.001 0.000 0.299 1094 N C -1.192 174.234 175.510 -0.140 0.000 1.834 1094 N CA -0.233 52.668 53.050 -0.248 0.000 0.871 1094 N CB 0.731 39.067 38.487 -0.252 0.000 1.377 1094 N HN 0.272 nan 8.380 nan 0.000 0.493 1095 V N 1.465 121.298 119.914 -0.136 0.000 2.655 1095 V HA 0.036 4.155 4.120 -0.001 0.000 0.300 1095 V C 0.869 176.904 176.094 -0.098 0.000 1.044 1095 V CA -0.129 62.103 62.300 -0.113 0.000 1.095 1095 V CB 1.490 33.239 31.823 -0.122 0.000 0.952 1095 V HN 0.026 nan 8.190 nan 0.000 0.485 1096 V N 6.244 126.100 119.914 -0.096 0.000 2.364 1096 V HA 0.061 4.181 4.120 -0.001 0.000 0.252 1096 V C 1.484 177.489 176.094 -0.147 0.000 1.075 1096 V CA -0.027 62.214 62.300 -0.100 0.000 1.033 1096 V CB -0.108 31.662 31.823 -0.089 0.000 1.116 1096 V HN 0.982 nan 8.190 nan 0.000 0.488 1097 E N 4.497 124.616 120.200 -0.135 0.000 2.240 1097 E HA -0.297 4.052 4.350 -0.001 0.000 0.236 1097 E C 1.528 177.895 176.600 -0.389 0.000 1.085 1097 E CA 1.973 58.267 56.400 -0.177 0.000 0.979 1097 E CB -0.280 29.361 29.700 -0.098 0.000 0.845 1097 E HN 0.867 nan 8.360 nan 0.000 0.483 1098 R N 1.055 121.255 120.500 -0.500 0.000 4.559 1098 R HA 0.143 4.482 4.340 -0.001 0.000 0.177 1098 R C 0.300 176.261 176.300 -0.566 0.000 1.875 1098 R CA 0.714 56.243 56.100 -0.951 0.000 1.509 1098 R CB -0.109 29.877 30.300 -0.525 0.000 1.395 1098 R HN -0.050 nan 8.270 nan 0.000 0.830 1099 T N -0.506 113.769 114.554 -0.465 0.000 3.286 1099 T HA 0.058 4.408 4.350 -0.001 0.000 0.271 1099 T C -0.239 174.346 174.700 -0.193 0.000 0.847 1099 T CA -0.290 61.662 62.100 -0.245 0.000 0.826 1099 T CB 0.588 69.353 68.868 -0.172 0.000 1.250 1099 T HN 0.184 nan 8.240 nan 0.000 0.686 1100 V N 3.837 123.620 119.914 -0.218 0.000 2.427 1100 V HA 0.309 4.428 4.120 -0.001 0.000 0.268 1100 V C -0.049 175.998 176.094 -0.078 0.000 1.046 1100 V CA 0.115 62.336 62.300 -0.131 0.000 0.970 1100 V CB 0.519 32.278 31.823 -0.106 0.000 1.001 1100 V HN 0.223 nan 8.190 nan 0.000 0.476 1101 K N 5.180 125.522 120.400 -0.096 0.000 2.356 1101 K HA 0.385 4.705 4.320 -0.001 0.000 0.243 1101 K C 0.173 176.643 176.600 -0.217 0.000 1.072 1101 K CA -0.239 55.977 56.287 -0.119 0.000 1.014 1101 K CB 0.858 33.273 32.500 -0.140 0.000 1.523 1101 K HN 0.508 nan 8.250 nan 0.000 0.455 1102 K N 0.651 120.918 120.400 -0.222 0.000 2.414 1102 K HA 0.183 4.503 4.320 -0.001 0.000 0.204 1102 K C -0.332 175.978 176.600 -0.483 0.000 1.026 1102 K CA -0.177 55.932 56.287 -0.296 0.000 1.108 1102 K CB 0.482 32.858 32.500 -0.207 0.000 0.855 1102 K HN 0.386 nan 8.250 nan 0.000 0.517 1103 c N 0.318 118.570 118.600 -0.580 0.000 2.634 1103 c HA 0.554 5.123 4.570 -0.001 0.000 0.313 1103 c C -0.685 173.099 174.090 -0.509 0.000 1.198 1103 c CA -1.050 54.796 56.329 -0.805 0.000 1.605 1103 c CB 0.455 42.279 42.510 -1.144 0.000 2.196 1103 c HN 0.184 nan 8.230 nan 0.000 0.486 1104 F N 1.731 121.577 119.950 -0.174 0.000 2.443 1104 F HA 0.696 5.222 4.527 -0.001 0.000 0.335 1104 F C 0.580 176.591 175.800 0.351 0.000 1.104 1104 F CA -0.076 57.972 58.000 0.081 0.000 1.013 1104 F CB 1.271 40.217 39.000 -0.091 0.000 1.136 1104 F HN 0.754 nan 8.300 nan 0.000 0.470 1105 A N 3.099 126.191 122.820 0.454 0.000 2.532 1105 A HA 0.841 5.160 4.320 -0.001 0.000 0.290 1105 A C -1.469 176.360 177.584 0.409 0.000 1.143 1105 A CA -0.825 51.461 52.037 0.416 0.000 0.728 1105 A CB 1.316 20.395 19.000 0.131 0.000 1.317 1105 A HN 0.713 nan 8.150 nan 0.000 0.414 1106 L N 1.311 122.801 121.223 0.445 0.000 2.276 1106 L HA 0.340 4.679 4.340 -0.001 0.000 0.286 1106 L C 0.522 177.731 176.870 0.565 0.000 1.061 1106 L CA -0.234 54.925 54.840 0.533 0.000 0.807 1106 L CB 1.074 43.474 42.059 0.568 0.000 1.177 1106 L HN 0.811 nan 8.230 nan 0.000 0.429 1107 E N 2.739 123.158 120.200 0.365 0.000 2.373 1107 E HA -0.030 4.319 4.350 -0.001 0.000 0.267 1107 E C 0.670 177.018 176.600 -0.419 0.000 1.032 1107 E CA -0.030 56.447 56.400 0.129 0.000 0.889 1107 E CB 1.263 31.027 29.700 0.106 0.000 0.984 1107 E HN 0.450 nan 8.360 nan 0.000 0.425 1108 K N 3.457 123.440 120.400 -0.696 0.000 2.002 1108 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 1108 K C 0.560 176.632 176.600 -0.879 0.000 1.048 1108 K CA 0.902 56.341 56.287 -1.413 0.000 0.930 1108 K CB -0.073 32.044 32.500 -0.638 0.000 0.714 1108 K HN 0.605 nan 8.250 nan 0.000 0.438 1109 D N 0.803 120.933 120.400 -0.449 0.000 2.601 1109 D HA -0.176 4.463 4.640 -0.001 0.000 0.229 1109 D C 0.906 177.060 176.300 -0.243 0.000 1.140 1109 D CA 0.612 54.449 54.000 -0.272 0.000 0.862 1109 D CB 0.658 41.360 40.800 -0.163 0.000 1.192 1109 D HN 0.277 nan 8.370 nan 0.000 0.480 1110 L N 2.950 124.068 121.223 -0.174 0.000 5.198 1110 L HA -0.248 4.091 4.340 -0.001 0.000 0.414 1110 L C 1.226 178.024 176.870 -0.119 0.000 0.922 1110 L CA 2.261 57.029 54.840 -0.121 0.000 1.585 1110 L CB -1.810 40.197 42.059 -0.087 0.000 1.671 1110 L HN 0.910 nan 8.230 nan 0.000 0.621 1111 G N -2.350 106.331 108.800 -0.198 0.000 2.145 1111 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.145 1111 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.145 1111 G C 0.390 175.302 174.900 0.021 0.000 1.017 1111 G CA -0.407 44.632 45.100 -0.101 0.000 0.682 1111 G HN 0.699 nan 8.290 nan 0.000 0.504 1112 F N -2.200 117.746 119.950 -0.007 0.000 3.040 1112 F HA -0.212 4.314 4.527 -0.002 0.000 0.298 1112 F C 1.539 177.382 175.800 0.073 0.000 0.948 1112 F CA 1.017 59.039 58.000 0.036 0.000 1.022 1112 F CB -1.668 37.328 39.000 -0.008 0.000 1.023 1112 F HN 0.252 nan 8.300 nan 0.000 0.742 1113 V N -0.887 119.114 119.914 0.144 0.000 3.219 1113 V HA 0.164 4.283 4.120 -0.001 0.000 0.240 1113 V C 1.112 177.263 176.094 0.094 0.000 1.222 1113 V CA 0.472 62.842 62.300 0.117 0.000 1.181 1113 V CB 0.353 32.197 31.823 0.035 0.000 0.941 1113 V HN 0.180 nan 8.190 nan 0.000 0.471 1114 L N 0.217 121.490 121.223 0.082 0.000 2.375 1114 L HA 0.329 4.668 4.340 -0.001 0.000 0.271 1114 L C -0.512 176.540 176.870 0.303 0.000 1.107 1114 L CA -0.367 54.503 54.840 0.051 0.000 0.806 1114 L CB 0.678 42.756 42.059 0.032 0.000 1.146 1114 L HN 0.232 nan 8.230 nan 0.000 0.447 1115 W N 3.113 124.502 121.300 0.148 0.000 2.436 1115 W HA 0.704 5.363 4.660 -0.002 0.000 0.347 1115 W C -0.112 176.571 176.519 0.274 0.000 1.136 1115 W CA -0.915 56.570 57.345 0.233 0.000 1.286 1115 W CB 0.948 30.533 29.460 0.209 0.000 1.253 1115 W HN 0.260 nan 8.180 nan 0.000 0.617 1116 I N 2.716 123.636 120.570 0.583 0.000 2.842 1116 I HA 0.272 4.441 4.170 -0.001 0.000 0.297 1116 I C -1.131 175.026 176.117 0.066 0.000 1.380 1116 I CA -0.786 60.714 61.300 0.332 0.000 1.018 1116 I CB 1.672 39.795 38.000 0.205 0.000 1.311 1116 I HN 0.406 nan 8.210 nan 0.000 0.439 1117 N N 7.953 126.491 118.700 -0.269 0.000 2.456 1117 N HA 0.588 5.328 4.740 -0.001 0.000 0.288 1117 N C -1.429 173.875 175.510 -0.344 0.000 1.059 1117 N CA -0.444 52.167 53.050 -0.730 0.000 0.946 1117 N CB 1.812 39.649 38.487 -1.084 0.000 1.150 1117 N HN 0.579 nan 8.380 nan 0.000 0.479 1118 L N -0.049 121.026 121.223 -0.247 0.000 2.303 1118 L HA 0.386 4.725 4.340 -0.001 0.000 0.256 1118 L C -0.634 176.273 176.870 0.061 0.000 1.034 1118 L CA -1.430 53.344 54.840 -0.110 0.000 0.832 1118 L CB 0.960 42.896 42.059 -0.205 0.000 1.403 1118 L HN 0.414 nan 8.230 nan 0.000 0.419 1119 Y N 0.733 121.015 120.300 -0.030 0.000 2.697 1119 Y HA 0.033 4.582 4.550 -0.002 0.000 0.349 1119 Y C 1.073 177.044 175.900 0.118 0.000 1.120 1119 Y CA -1.155 56.946 58.100 0.002 0.000 1.468 1119 Y CB 0.189 38.650 38.460 0.002 0.000 1.182 1119 Y HN 0.625 nan 8.280 nan 0.000 0.525 1120 c N 3.980 122.642 118.600 0.104 0.000 2.397 1120 c HA -0.308 4.262 4.570 -0.001 0.000 0.282 1120 c C 2.759 176.773 174.090 -0.126 0.000 1.252 1120 c CA 1.554 57.840 56.329 -0.071 0.000 1.811 1120 c CB -1.987 40.428 42.510 -0.160 0.000 2.027 1120 c HN 0.978 nan 8.230 nan 0.000 0.503 1121 A N -0.098 122.373 122.820 -0.581 0.000 1.978 1121 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 1121 A C 1.419 178.844 177.584 -0.265 0.000 1.170 1121 A CA 1.110 52.781 52.037 -0.610 0.000 0.636 1121 A CB -0.591 17.632 19.000 -1.294 0.000 0.810 1121 A HN 0.783 nan 8.150 nan 0.000 0.448 1122 Q N 0.828 120.528 119.800 -0.167 0.000 2.308 1122 Q HA -0.016 4.324 4.340 -0.001 0.000 0.313 1122 Q C -0.723 175.410 176.000 0.222 0.000 1.075 1122 Q CA 0.511 56.348 55.803 0.056 0.000 0.995 1122 Q CB 0.262 29.037 28.738 0.062 0.000 1.107 1122 Q HN 0.386 nan 8.270 nan 0.000 0.380 1123 K N 4.676 125.142 120.400 0.110 0.000 2.250 1123 K HA 0.268 4.587 4.320 -0.001 0.000 0.280 1123 K C -0.889 175.742 176.600 0.051 0.000 1.098 1123 K CA -0.392 55.972 56.287 0.129 0.000 0.916 1123 K CB 0.477 33.020 32.500 0.073 0.000 1.209 1123 K HN 0.580 nan 8.250 nan 0.000 0.461 1124 N N 2.884 121.581 118.700 -0.004 0.000 2.405 1124 N HA 0.461 5.200 4.740 -0.001 0.000 0.285 1124 N C -2.748 172.772 175.510 0.017 0.000 1.262 1124 N CA -1.782 51.184 53.050 -0.140 0.000 0.773 1124 N CB 1.692 39.867 38.487 -0.519 0.000 1.490 1124 N HN 0.206 nan 8.380 nan 0.000 0.486 1125 P HA 0.370 nan 4.420 nan 0.000 0.277 1125 P C -1.067 176.311 177.300 0.130 0.000 1.271 1125 P CA -0.087 63.005 63.100 -0.012 0.000 0.795 1125 P CB 0.612 32.208 31.700 -0.173 0.000 1.101 1126 F N -2.651 117.158 119.950 -0.235 0.000 2.754 1126 F HA 0.714 5.240 4.527 -0.001 0.000 0.320 1126 F C -1.530 174.247 175.800 -0.038 0.000 1.156 1126 F CA -1.567 56.422 58.000 -0.018 0.000 0.950 1126 F CB 0.448 39.494 39.000 0.077 0.000 1.388 1126 F HN -0.029 nan 8.300 nan 0.000 0.485 1127 V N 0.968 121.039 119.914 0.262 0.000 2.483 1127 V HA 0.478 4.597 4.120 -0.001 0.000 0.297 1127 V C -0.612 175.710 176.094 0.380 0.000 1.027 1127 V CA -0.764 61.673 62.300 0.229 0.000 0.855 1127 V CB 1.159 33.135 31.823 0.255 0.000 0.995 1127 V HN 1.073 nan 8.190 nan 0.000 0.424 1128 c N 4.082 122.934 118.600 0.421 0.000 2.351 1128 c HA 0.746 5.315 4.570 -0.001 0.000 0.359 1128 c C 0.188 174.552 174.090 0.457 0.000 1.193 1128 c CA -0.691 55.917 56.329 0.465 0.000 2.270 1128 c CB 1.196 44.047 42.510 0.568 0.000 2.369 1128 c HN 0.952 nan 8.230 nan 0.000 0.553 1129 K N 0.995 121.629 120.400 0.391 0.000 2.464 1129 K HA 0.663 4.982 4.320 -0.001 0.000 0.253 1129 K C -1.056 175.648 176.600 0.172 0.000 0.933 1129 K CA 0.034 56.450 56.287 0.214 0.000 0.801 1129 K CB 1.818 34.390 32.500 0.121 0.000 1.271 1129 K HN 0.975 nan 8.250 nan 0.000 0.430 1130 S N 2.517 118.247 115.700 0.050 0.000 2.547 1130 S HA 0.575 5.045 4.470 -0.001 0.000 0.270 1130 S C -3.099 171.445 174.600 -0.093 0.000 1.150 1130 S CA -1.213 56.974 58.200 -0.020 0.000 0.850 1130 S CB 1.941 65.103 63.200 -0.064 0.000 1.118 1130 S HN 0.462 nan 8.310 nan 0.000 0.461 1131 P HA 0.368 nan 4.420 nan 0.000 0.277 1131 P C -2.708 174.531 177.300 -0.103 0.000 1.240 1131 P CA -1.545 61.508 63.100 -0.079 0.000 0.798 1131 P CB -0.550 31.120 31.700 -0.050 0.000 0.979 1132 P HA 0.007 nan 4.420 nan 0.000 0.260 1132 P C -1.922 175.316 177.300 -0.104 0.000 1.172 1132 P CA -0.428 62.617 63.100 -0.091 0.000 0.760 1132 P CB -0.909 30.757 31.700 -0.056 0.000 0.773 1133 P HA 0.000 nan 4.420 nan 0.000 0.216 1133 P CA 0.000 63.021 63.100 -0.132 0.000 0.800 1133 P CB 0.000 31.597 31.700 -0.171 0.000 0.726