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 2b7l_1_C DATA FIRST_RESID 1001 DATA SEQUENCE MKRVITYGTY DLLHYGHIEL LRRAREMGDY LIVALSTDEF NQIKHKKSYY DATA SEQUENCE DYEQRKMMLE SIRYVDLVIP EKGWGQKEDD VEKFDVDVFV MGHDWEGEFD DATA SEQUENCE FLKDKCEVIY LKR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1001 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1001 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1001 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 1002 K N 4.554 124.965 120.400 0.018 0.000 2.262 1002 K HA 0.342 4.661 4.320 -0.000 0.000 0.288 1002 K C -0.705 175.929 176.600 0.057 0.000 1.090 1002 K CA -0.079 56.226 56.287 0.030 0.000 0.918 1002 K CB 0.537 33.053 32.500 0.027 0.000 1.139 1002 K HN 0.594 nan 8.250 nan 0.000 0.462 1003 R N 2.612 123.151 120.500 0.064 0.000 2.254 1003 R HA 0.250 4.590 4.340 -0.000 0.000 0.318 1003 R C -0.547 175.811 176.300 0.097 0.000 1.031 1003 R CA -0.652 55.522 56.100 0.125 0.000 0.905 1003 R CB 1.345 31.715 30.300 0.118 0.000 1.050 1003 R HN 0.243 nan 8.270 nan 0.000 0.456 1004 V N 4.948 124.909 119.914 0.079 0.000 2.630 1004 V HA 0.525 4.645 4.120 -0.000 0.000 0.305 1004 V C 0.103 176.167 176.094 -0.050 0.000 1.046 1004 V CA -0.781 61.522 62.300 0.005 0.000 0.934 1004 V CB 1.934 33.738 31.823 -0.032 0.000 1.003 1004 V HN 0.672 nan 8.190 nan 0.000 0.451 1005 I N 1.957 122.470 120.570 -0.095 0.000 2.969 1005 I HA 0.758 4.928 4.170 -0.000 0.000 0.307 1005 I C -0.844 175.079 176.117 -0.324 0.000 1.149 1005 I CA -0.043 61.142 61.300 -0.191 0.000 1.008 1005 I CB 2.630 40.573 38.000 -0.095 0.000 1.232 1005 I HN 0.753 nan 8.210 nan 0.000 0.435 1006 T N 3.757 118.073 114.554 -0.397 0.000 3.012 1006 T HA 0.531 4.880 4.350 -0.000 0.000 0.330 1006 T C -1.751 172.744 174.700 -0.342 0.000 1.321 1006 T CA -0.234 61.640 62.100 -0.376 0.000 1.067 1006 T CB 0.791 69.509 68.868 -0.250 0.000 1.235 1006 T HN 0.387 nan 8.240 nan 0.000 0.479 1007 Y N 1.217 121.341 120.300 -0.292 0.000 2.534 1007 Y HA 0.869 5.419 4.550 -0.000 0.000 0.329 1007 Y C 1.062 176.933 175.900 -0.048 0.000 1.154 1007 Y CA 0.150 58.163 58.100 -0.146 0.000 1.192 1007 Y CB 2.277 40.626 38.460 -0.185 0.000 1.275 1007 Y HN 1.119 nan 8.280 nan 0.000 0.491 1008 G N -0.624 108.296 108.800 0.201 0.000 2.336 1008 G HA2 0.246 4.206 3.960 -0.000 0.000 0.300 1008 G HA3 0.246 4.206 3.960 -0.000 0.000 0.300 1008 G C -0.276 174.735 174.900 0.185 0.000 1.375 1008 G CA -0.358 44.806 45.100 0.108 0.000 0.885 1008 G HN 0.451 nan 8.290 nan 0.000 0.599 1009 T N -0.655 113.931 114.554 0.054 0.000 3.010 1009 T HA 0.149 4.498 4.350 -0.000 0.000 0.252 1009 T C 0.645 175.470 174.700 0.209 0.000 1.047 1009 T CA 1.318 63.493 62.100 0.124 0.000 1.140 1009 T CB -0.288 68.625 68.868 0.074 0.000 0.885 1009 T HN 0.849 nan 8.240 nan 0.000 0.464 1010 Y N 2.275 122.622 120.300 0.079 0.000 2.988 1010 Y HA -0.220 4.330 4.550 -0.000 0.000 0.193 1010 Y C 1.033 177.018 175.900 0.141 0.000 1.388 1010 Y CA -0.047 58.128 58.100 0.125 0.000 0.904 1010 Y CB -1.833 36.657 38.460 0.048 0.000 1.297 1010 Y HN 0.219 nan 8.280 nan 0.000 0.432 1011 D N 0.558 121.104 120.400 0.244 0.000 2.188 1011 D HA 0.064 4.704 4.640 -0.000 0.000 0.239 1011 D C 0.720 177.226 176.300 0.343 0.000 1.059 1011 D CA 0.776 54.947 54.000 0.286 0.000 0.931 1011 D CB 0.106 41.043 40.800 0.227 0.000 1.011 1011 D HN 0.357 nan 8.370 nan 0.000 0.424 1012 L N 2.372 123.744 121.223 0.248 0.000 2.422 1012 L HA 0.261 4.600 4.340 -0.000 0.000 0.256 1012 L C -0.067 176.798 176.870 -0.007 0.000 1.202 1012 L CA -0.518 54.443 54.840 0.201 0.000 1.119 1012 L CB -0.030 42.078 42.059 0.081 0.000 1.383 1012 L HN 0.117 nan 8.230 nan 0.000 0.411 1013 L N 2.509 123.686 121.223 -0.077 0.000 2.605 1013 L HA -0.082 4.258 4.340 -0.000 0.000 0.296 1013 L C 0.438 177.069 176.870 -0.397 0.000 1.255 1013 L CA 0.465 55.048 54.840 -0.428 0.000 0.879 1013 L CB -0.378 41.587 42.059 -0.157 0.000 1.124 1013 L HN 0.600 nan 8.230 nan 0.000 0.507 1014 H N 0.442 119.084 119.070 -0.713 0.000 2.834 1014 H HA 0.244 4.800 4.556 -0.000 0.000 0.369 1014 H C 0.451 175.693 175.328 -0.144 0.000 1.174 1014 H CA -1.024 54.873 56.048 -0.252 0.000 1.165 1014 H CB 0.385 30.060 29.762 -0.146 0.000 1.820 1014 H HN 0.481 nan 8.280 nan 0.000 0.558 1015 Y N 0.229 120.664 120.300 0.225 0.000 2.271 1015 Y HA -0.159 4.391 4.550 -0.000 0.000 0.284 1015 Y C 2.104 178.160 175.900 0.260 0.000 1.189 1015 Y CA 1.463 59.673 58.100 0.184 0.000 1.229 1015 Y CB -1.366 37.178 38.460 0.140 0.000 0.973 1015 Y HN 0.731 nan 8.280 nan 0.000 0.537 1016 G N 0.471 109.045 108.800 -0.378 0.000 2.476 1016 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.218 1016 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.218 1016 G C 1.325 176.194 174.900 -0.052 0.000 1.164 1016 G CA 1.355 46.278 45.100 -0.295 0.000 0.768 1016 G HN 0.722 nan 8.290 nan 0.000 0.560 1017 H N -0.042 118.803 119.070 -0.376 0.000 2.357 1017 H HA -0.014 4.542 4.556 -0.000 0.000 0.301 1017 H C 2.672 178.020 175.328 0.033 0.000 1.082 1017 H CA 0.609 56.586 56.048 -0.118 0.000 1.342 1017 H CB 0.061 29.784 29.762 -0.065 0.000 1.389 1017 H HN 0.197 nan 8.280 nan 0.000 0.511 1018 I N 1.394 122.064 120.570 0.168 0.000 2.208 1018 I HA -0.233 3.936 4.170 -0.000 0.000 0.245 1018 I C 2.486 178.657 176.117 0.090 0.000 1.097 1018 I CA 1.287 62.681 61.300 0.156 0.000 1.363 1018 I CB -0.925 37.183 38.000 0.179 0.000 1.051 1018 I HN 0.272 nan 8.210 nan 0.000 0.413 1019 E N 1.253 121.500 120.200 0.078 0.000 2.051 1019 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 1019 E C 2.161 178.747 176.600 -0.024 0.000 0.991 1019 E CA 0.923 57.342 56.400 0.030 0.000 0.799 1019 E CB -0.391 29.355 29.700 0.076 0.000 0.748 1019 E HN 0.295 nan 8.360 nan 0.000 0.449 1020 L N 0.537 121.764 121.223 0.006 0.000 1.989 1020 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 1020 L C 2.167 179.020 176.870 -0.028 0.000 1.071 1020 L CA 1.803 56.645 54.840 0.002 0.000 0.749 1020 L CB -1.099 40.977 42.059 0.027 0.000 0.890 1020 L HN 0.308 nan 8.230 nan 0.000 0.431 1021 L N -0.210 121.010 121.223 -0.005 0.000 2.012 1021 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 1021 L C 2.900 179.661 176.870 -0.182 0.000 1.073 1021 L CA 1.741 56.547 54.840 -0.057 0.000 0.748 1021 L CB -0.695 41.357 42.059 -0.011 0.000 0.891 1021 L HN 0.346 nan 8.230 nan 0.000 0.431 1022 R N 0.451 120.726 120.500 -0.375 0.000 2.080 1022 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 1022 R C 2.552 178.591 176.300 -0.435 0.000 1.137 1022 R CA 1.602 57.179 56.100 -0.872 0.000 0.943 1022 R CB -0.122 29.554 30.300 -1.039 0.000 0.846 1022 R HN 0.295 nan 8.270 nan 0.000 0.431 1023 R N 0.072 120.422 120.500 -0.250 0.000 2.091 1023 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 1023 R C 2.367 178.598 176.300 -0.114 0.000 1.136 1023 R CA 1.332 57.345 56.100 -0.144 0.000 0.959 1023 R CB -0.532 29.718 30.300 -0.083 0.000 0.856 1023 R HN 0.305 nan 8.270 nan 0.000 0.437 1024 A N 1.853 124.606 122.820 -0.112 0.000 1.851 1024 A HA -0.237 4.082 4.320 -0.000 0.000 0.216 1024 A C 2.229 179.758 177.584 -0.091 0.000 1.195 1024 A CA 1.760 53.739 52.037 -0.096 0.000 0.622 1024 A CB -0.509 18.428 19.000 -0.105 0.000 0.831 1024 A HN 0.162 nan 8.150 nan 0.000 0.444 1025 R N 0.447 120.884 120.500 -0.104 0.000 2.139 1025 R HA -0.147 4.193 4.340 -0.000 0.000 0.243 1025 R C 1.744 178.019 176.300 -0.042 0.000 1.145 1025 R CA 2.131 58.194 56.100 -0.062 0.000 0.976 1025 R CB -0.766 29.526 30.300 -0.013 0.000 0.866 1025 R HN 0.701 nan 8.270 nan 0.000 0.449 1026 E N -0.647 119.507 120.200 -0.077 0.000 2.338 1026 E HA -0.110 4.240 4.350 -0.000 0.000 0.197 1026 E C 1.206 177.790 176.600 -0.027 0.000 1.007 1026 E CA 1.201 57.571 56.400 -0.051 0.000 0.849 1026 E CB 0.005 29.659 29.700 -0.077 0.000 0.774 1026 E HN 0.442 nan 8.360 nan 0.000 0.506 1027 M N -0.519 119.063 119.600 -0.029 0.000 2.561 1027 M HA 0.177 4.657 4.480 -0.000 0.000 0.238 1027 M C 0.870 177.170 176.300 -0.000 0.000 1.131 1027 M CA 0.146 55.438 55.300 -0.015 0.000 1.046 1027 M CB 0.782 33.370 32.600 -0.021 0.000 1.532 1027 M HN 0.011 nan 8.290 nan 0.000 0.497 1028 G N -0.111 108.693 108.800 0.008 0.000 2.871 1028 G HA2 0.290 4.250 3.960 -0.000 0.000 0.282 1028 G HA3 0.290 4.250 3.960 -0.000 0.000 0.282 1028 G C -0.911 174.015 174.900 0.043 0.000 1.212 1028 G CA -0.386 44.731 45.100 0.028 0.000 0.812 1028 G HN 0.191 nan 8.290 nan 0.000 0.547 1029 D N -1.129 119.315 120.400 0.072 0.000 2.500 1029 D HA 0.181 4.821 4.640 -0.000 0.000 0.217 1029 D C -0.906 175.496 176.300 0.169 0.000 1.159 1029 D CA 0.365 54.419 54.000 0.089 0.000 0.828 1029 D CB 1.762 42.602 40.800 0.067 0.000 1.039 1029 D HN 0.204 nan 8.370 nan 0.000 0.512 1030 Y N 1.260 121.550 120.300 -0.017 0.000 2.436 1030 Y HA 0.380 4.930 4.550 -0.000 0.000 0.327 1030 Y C -2.206 173.665 175.900 -0.048 0.000 1.138 1030 Y CA -1.240 56.843 58.100 -0.029 0.000 1.042 1030 Y CB 1.520 39.964 38.460 -0.026 0.000 1.302 1030 Y HN -0.189 nan 8.280 nan 0.000 0.439 1031 L N 7.472 128.498 121.223 -0.330 0.000 2.333 1031 L HA 0.701 5.041 4.340 -0.000 0.000 0.280 1031 L C -1.628 174.965 176.870 -0.462 0.000 1.004 1031 L CA -0.488 54.176 54.840 -0.293 0.000 0.820 1031 L CB 1.056 42.994 42.059 -0.201 0.000 1.247 1031 L HN 0.616 nan 8.230 nan 0.000 0.416 1032 I N 5.367 125.736 120.570 -0.334 0.000 2.412 1032 I HA 0.495 4.665 4.170 -0.000 0.000 0.296 1032 I C -0.777 175.108 176.117 -0.386 0.000 0.987 1032 I CA -0.932 60.141 61.300 -0.377 0.000 1.180 1032 I CB 1.953 39.754 38.000 -0.332 0.000 1.340 1032 I HN 0.288 nan 8.210 nan 0.000 0.455 1033 V N 5.207 124.876 119.914 -0.409 0.000 2.444 1033 V HA 0.471 4.591 4.120 -0.000 0.000 0.294 1033 V C 0.251 176.099 176.094 -0.411 0.000 1.022 1033 V CA -0.718 61.334 62.300 -0.414 0.000 0.850 1033 V CB 1.552 33.113 31.823 -0.437 0.000 0.992 1033 V HN 0.826 nan 8.190 nan 0.000 0.426 1034 A N 6.141 128.650 122.820 -0.517 0.000 2.650 1034 A HA 0.535 4.855 4.320 -0.000 0.000 0.320 1034 A C -0.207 177.289 177.584 -0.147 0.000 1.466 1034 A CA -0.205 51.555 52.037 -0.462 0.000 1.099 1034 A CB -0.138 18.231 19.000 -1.051 0.000 1.136 1034 A HN 0.864 nan 8.150 nan 0.000 0.532 1035 L N 3.310 124.513 121.223 -0.034 0.000 2.418 1035 L HA 0.170 4.510 4.340 -0.000 0.000 0.274 1035 L C 1.044 178.081 176.870 0.279 0.000 1.135 1035 L CA -0.297 54.607 54.840 0.106 0.000 0.870 1035 L CB 0.985 43.030 42.059 -0.023 0.000 1.154 1035 L HN 0.817 nan 8.230 nan 0.000 0.462 1036 S N 2.725 118.593 115.700 0.280 0.000 2.525 1036 S HA 0.090 4.560 4.470 -0.000 0.000 0.285 1036 S C 0.411 175.226 174.600 0.359 0.000 1.283 1036 S CA -0.433 57.966 58.200 0.332 0.000 1.072 1036 S CB 0.645 63.987 63.200 0.236 0.000 0.867 1036 S HN 0.731 nan 8.310 nan 0.000 0.492 1037 T N 1.449 116.166 114.554 0.272 0.000 2.726 1037 T HA 0.184 4.534 4.350 -0.000 0.000 0.294 1037 T C 0.671 175.465 174.700 0.157 0.000 1.013 1037 T CA -0.320 61.848 62.100 0.113 0.000 0.996 1037 T CB 0.237 69.019 68.868 -0.142 0.000 1.016 1037 T HN 0.615 nan 8.240 nan 0.000 0.529 1038 D N 0.541 121.004 120.400 0.104 0.000 2.144 1038 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 1038 D C 2.204 178.539 176.300 0.058 0.000 0.978 1038 D CA 1.289 55.343 54.000 0.091 0.000 0.833 1038 D CB 0.048 40.893 40.800 0.075 0.000 0.961 1038 D HN 0.784 nan 8.370 nan 0.000 0.470 1039 E N 1.034 121.262 120.200 0.047 0.000 2.028 1039 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 1039 E C 2.176 178.846 176.600 0.117 0.000 0.988 1039 E CA 0.394 56.825 56.400 0.052 0.000 0.799 1039 E CB -1.082 28.636 29.700 0.031 0.000 0.755 1039 E HN 0.195 nan 8.360 nan 0.000 0.447 1040 F N 3.117 123.026 119.950 -0.069 0.000 2.176 1040 F HA -0.260 4.267 4.527 -0.000 0.000 0.301 1040 F C 1.519 177.280 175.800 -0.066 0.000 1.071 1040 F CA 1.579 59.509 58.000 -0.115 0.000 1.289 1040 F CB -0.727 38.166 39.000 -0.179 0.000 1.028 1040 F HN 0.026 nan 8.300 nan 0.000 0.494 1041 N N -0.679 117.997 118.700 -0.040 0.000 2.173 1041 N HA -0.190 4.550 4.740 -0.000 0.000 0.184 1041 N C 1.863 177.360 175.510 -0.022 0.000 1.025 1041 N CA 0.845 53.845 53.050 -0.084 0.000 0.852 1041 N CB -0.403 38.082 38.487 -0.003 0.000 0.998 1041 N HN 0.392 nan 8.380 nan 0.000 0.427 1042 Q N 1.156 120.954 119.800 -0.004 0.000 2.135 1042 Q HA -0.142 4.197 4.340 -0.000 0.000 0.204 1042 Q C 1.983 177.934 176.000 -0.081 0.000 0.981 1042 Q CA 1.214 56.990 55.803 -0.045 0.000 0.856 1042 Q CB -0.001 28.714 28.738 -0.038 0.000 0.902 1042 Q HN 0.418 nan 8.270 nan 0.000 0.425 1043 I N 0.524 121.106 120.570 0.021 0.000 2.226 1043 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 1043 I C 1.935 178.156 176.117 0.173 0.000 1.100 1043 I CA 1.363 62.721 61.300 0.098 0.000 1.374 1043 I CB -0.197 37.938 38.000 0.223 0.000 1.057 1043 I HN 0.146 nan 8.210 nan 0.000 0.413 1044 K N -0.555 119.933 120.400 0.146 0.000 2.515 1044 K HA -0.114 4.206 4.320 -0.000 0.000 0.196 1044 K C 0.453 177.204 176.600 0.251 0.000 1.038 1044 K CA 0.552 56.957 56.287 0.196 0.000 0.967 1044 K CB -0.144 32.400 32.500 0.074 0.000 0.780 1044 K HN 0.345 nan 8.250 nan 0.000 0.483 1045 H N -1.043 118.064 119.070 0.062 0.000 3.631 1045 H HA -0.190 4.366 4.556 -0.000 0.000 0.202 1045 H C 0.378 175.730 175.328 0.041 0.000 1.029 1045 H CA 1.207 57.285 56.048 0.050 0.000 1.208 1045 H CB -0.854 28.938 29.762 0.050 0.000 1.124 1045 H HN 0.288 nan 8.280 nan 0.000 0.329 1046 K N 1.476 121.944 120.400 0.114 0.000 2.107 1046 K HA 0.387 4.707 4.320 -0.000 0.000 0.251 1046 K C 0.075 176.707 176.600 0.055 0.000 1.012 1046 K CA -0.342 55.993 56.287 0.080 0.000 0.920 1046 K CB 1.101 33.637 32.500 0.059 0.000 1.033 1046 K HN 0.104 nan 8.250 nan 0.000 0.478 1047 K N 1.645 122.080 120.400 0.058 0.000 2.565 1047 K HA 0.154 4.474 4.320 -0.000 0.000 0.249 1047 K C -1.239 175.403 176.600 0.069 0.000 0.958 1047 K CA -0.604 55.715 56.287 0.054 0.000 0.806 1047 K CB 1.454 33.981 32.500 0.046 0.000 1.194 1047 K HN 0.796 nan 8.250 nan 0.000 0.434 1048 S N 2.811 118.559 115.700 0.080 0.000 2.617 1048 S HA 0.088 4.558 4.470 -0.000 0.000 0.269 1048 S C 0.871 175.531 174.600 0.101 0.000 1.292 1048 S CA -0.548 57.720 58.200 0.113 0.000 1.010 1048 S CB 0.798 64.083 63.200 0.142 0.000 0.944 1048 S HN 0.706 nan 8.310 nan 0.000 0.536 1049 Y N 1.647 121.912 120.300 -0.058 0.000 2.220 1049 Y HA 0.161 4.711 4.550 -0.000 0.000 0.291 1049 Y C -0.208 175.542 175.900 -0.250 0.000 1.129 1049 Y CA 0.824 58.798 58.100 -0.209 0.000 1.161 1049 Y CB -0.078 38.156 38.460 -0.377 0.000 0.997 1049 Y HN 0.689 nan 8.280 nan 0.000 0.522 1050 Y N 1.852 122.243 120.300 0.153 0.000 2.342 1050 Y HA 0.265 4.815 4.550 -0.000 0.000 0.334 1050 Y C 0.105 176.031 175.900 0.042 0.000 1.067 1050 Y CA -1.820 56.310 58.100 0.050 0.000 1.128 1050 Y CB 0.357 38.888 38.460 0.117 0.000 1.200 1050 Y HN 0.146 nan 8.280 nan 0.000 0.464 1051 D N 0.557 121.064 120.400 0.178 0.000 2.358 1051 D HA -0.063 4.577 4.640 -0.000 0.000 0.244 1051 D C 1.035 177.438 176.300 0.171 0.000 1.163 1051 D CA -0.402 53.686 54.000 0.147 0.000 0.945 1051 D CB 0.377 41.239 40.800 0.104 0.000 1.152 1051 D HN 0.632 nan 8.370 nan 0.000 0.451 1052 Y N 0.609 120.948 120.300 0.065 0.000 2.062 1052 Y HA -0.346 4.204 4.550 -0.000 0.000 0.276 1052 Y C 2.005 177.924 175.900 0.032 0.000 1.189 1052 Y CA 2.492 60.623 58.100 0.053 0.000 1.130 1052 Y CB -0.069 38.415 38.460 0.040 0.000 0.959 1052 Y HN 0.397 nan 8.280 nan 0.000 0.499 1053 E N 0.392 120.678 120.200 0.143 0.000 2.058 1053 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 1053 E C 2.140 178.686 176.600 -0.090 0.000 0.997 1053 E CA 1.993 58.399 56.400 0.011 0.000 0.801 1053 E CB -0.510 29.241 29.700 0.086 0.000 0.746 1053 E HN 0.734 nan 8.360 nan 0.000 0.450 1054 Q N 0.004 119.783 119.800 -0.034 0.000 2.124 1054 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 1054 Q C 2.321 178.235 176.000 -0.142 0.000 0.977 1054 Q CA 1.063 56.823 55.803 -0.072 0.000 0.850 1054 Q CB -0.188 28.549 28.738 -0.000 0.000 0.901 1054 Q HN 0.160 nan 8.270 nan 0.000 0.429 1055 R N 0.693 121.128 120.500 -0.110 0.000 2.092 1055 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 1055 R C 2.320 178.486 176.300 -0.223 0.000 1.119 1055 R CA 0.933 56.962 56.100 -0.119 0.000 0.970 1055 R CB -0.084 30.199 30.300 -0.029 0.000 0.864 1055 R HN 0.097 nan 8.270 nan 0.000 0.440 1056 K N 0.952 121.138 120.400 -0.357 0.000 2.026 1056 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 1056 K C 2.080 178.531 176.600 -0.248 0.000 1.048 1056 K CA 1.365 57.418 56.287 -0.390 0.000 0.929 1056 K CB -0.101 32.079 32.500 -0.533 0.000 0.713 1056 K HN 0.133 nan 8.250 nan 0.000 0.439 1057 M N 0.492 119.974 119.600 -0.197 0.000 2.106 1057 M HA -0.250 4.230 4.480 -0.000 0.000 0.259 1057 M C 2.246 178.453 176.300 -0.154 0.000 1.068 1057 M CA 1.708 56.918 55.300 -0.150 0.000 1.100 1057 M CB -0.106 32.422 32.600 -0.120 0.000 1.351 1057 M HN 0.183 nan 8.290 nan 0.000 0.404 1058 M N 0.619 120.116 119.600 -0.171 0.000 2.099 1058 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 1058 M C 1.717 177.921 176.300 -0.160 0.000 1.067 1058 M CA 1.868 57.070 55.300 -0.163 0.000 1.124 1058 M CB -0.638 31.854 32.600 -0.180 0.000 1.353 1058 M HN 0.348 nan 8.290 nan 0.000 0.410 1059 L N -0.153 120.957 121.223 -0.189 0.000 2.012 1059 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 1059 L C 2.291 179.036 176.870 -0.208 0.000 1.073 1059 L CA 1.788 56.491 54.840 -0.227 0.000 0.748 1059 L CB -0.895 40.979 42.059 -0.309 0.000 0.891 1059 L HN 0.409 nan 8.230 nan 0.000 0.431 1060 E N -0.285 119.797 120.200 -0.196 0.000 2.209 1060 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 1060 E C 2.080 178.589 176.600 -0.151 0.000 0.993 1060 E CA 1.434 57.729 56.400 -0.174 0.000 0.819 1060 E CB -0.128 29.481 29.700 -0.151 0.000 0.745 1060 E HN 0.554 nan 8.360 nan 0.000 0.477 1061 S N 0.434 116.049 115.700 -0.142 0.000 2.561 1061 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 1061 S C 0.917 175.433 174.600 -0.140 0.000 0.977 1061 S CA -0.060 58.064 58.200 -0.126 0.000 0.926 1061 S CB -0.238 62.895 63.200 -0.111 0.000 0.769 1061 S HN 0.066 nan 8.310 nan 0.000 0.533 1062 I N 3.673 124.151 120.570 -0.153 0.000 2.396 1062 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 1062 I C 1.845 177.818 176.117 -0.240 0.000 1.056 1062 I CA -0.715 60.484 61.300 -0.169 0.000 1.365 1062 I CB 1.118 39.051 38.000 -0.112 0.000 1.407 1062 I HN 0.304 nan 8.210 nan 0.000 0.509 1063 R N 4.989 125.267 120.500 -0.370 0.000 2.154 1063 R HA -0.244 4.096 4.340 -0.000 0.000 0.248 1063 R C 0.790 176.820 176.300 -0.450 0.000 1.155 1063 R CA 1.981 57.805 56.100 -0.461 0.000 0.979 1063 R CB -0.558 29.378 30.300 -0.607 0.000 0.869 1063 R HN 0.576 nan 8.270 nan 0.000 0.452 1064 Y N 1.016 121.256 120.300 -0.100 0.000 2.519 1064 Y HA 0.199 4.749 4.550 -0.000 0.000 0.287 1064 Y C 0.869 176.663 175.900 -0.177 0.000 1.128 1064 Y CA -0.378 57.653 58.100 -0.117 0.000 1.282 1064 Y CB 0.301 38.703 38.460 -0.096 0.000 1.027 1064 Y HN -0.167 nan 8.280 nan 0.000 0.551 1065 V N 2.211 122.062 119.914 -0.105 0.000 2.406 1065 V HA 0.049 4.169 4.120 -0.000 0.000 0.272 1065 V C 0.411 176.344 176.094 -0.269 0.000 1.043 1065 V CA -0.376 61.797 62.300 -0.211 0.000 0.915 1065 V CB 1.219 32.900 31.823 -0.237 0.000 0.988 1065 V HN 0.292 nan 8.190 nan 0.000 0.466 1066 D N 3.308 123.463 120.400 -0.409 0.000 2.355 1066 D HA 0.210 4.850 4.640 -0.000 0.000 0.206 1066 D C -0.013 176.001 176.300 -0.476 0.000 1.010 1066 D CA 0.631 54.322 54.000 -0.515 0.000 0.875 1066 D CB 1.382 41.592 40.800 -0.983 0.000 0.966 1066 D HN 0.327 nan 8.370 nan 0.000 0.512 1067 L N 0.477 121.421 121.223 -0.465 0.000 2.592 1067 L HA 0.255 4.595 4.340 -0.000 0.000 0.258 1067 L C -1.844 174.838 176.870 -0.313 0.000 0.926 1067 L CA -0.605 54.048 54.840 -0.313 0.000 0.885 1067 L CB 2.373 44.284 42.059 -0.246 0.000 1.380 1067 L HN -0.359 nan 8.230 nan 0.000 0.415 1068 V N 5.349 125.116 119.914 -0.245 0.000 2.448 1068 V HA 0.627 4.746 4.120 -0.000 0.000 0.295 1068 V C -0.103 175.881 176.094 -0.182 0.000 1.025 1068 V CA -0.429 61.725 62.300 -0.244 0.000 0.859 1068 V CB 1.540 33.224 31.823 -0.231 0.000 0.988 1068 V HN 0.705 nan 8.190 nan 0.000 0.431 1069 I N 3.242 123.688 120.570 -0.206 0.000 2.846 1069 I HA 0.790 4.960 4.170 -0.000 0.000 0.307 1069 I C -2.728 173.395 176.117 0.010 0.000 1.053 1069 I CA -2.736 58.490 61.300 -0.122 0.000 1.050 1069 I CB 2.850 40.669 38.000 -0.302 0.000 1.239 1069 I HN 0.379 nan 8.210 nan 0.000 0.439 1070 P HA 0.144 nan 4.420 nan 0.000 0.286 1070 P C -1.201 176.129 177.300 0.051 0.000 1.269 1070 P CA 0.051 63.229 63.100 0.130 0.000 0.787 1070 P CB 1.156 32.835 31.700 -0.036 0.000 0.920 1071 E N 3.533 123.786 120.200 0.088 0.000 2.014 1071 E HA 0.125 4.475 4.350 -0.000 0.000 0.275 1071 E C 0.251 176.772 176.600 -0.132 0.000 0.997 1071 E CA -0.547 55.883 56.400 0.050 0.000 0.804 1071 E CB 0.450 30.285 29.700 0.226 0.000 1.090 1071 E HN 0.264 nan 8.360 nan 0.000 0.401 1072 K N 2.809 123.028 120.400 -0.301 0.000 2.379 1072 K HA 0.240 4.560 4.320 -0.000 0.000 0.194 1072 K C 0.558 176.571 176.600 -0.977 0.000 1.031 1072 K CA 0.345 56.379 56.287 -0.422 0.000 1.037 1072 K CB 0.995 33.359 32.500 -0.226 0.000 0.824 1072 K HN 0.499 nan 8.250 nan 0.000 0.516 1073 G N -0.660 107.336 108.800 -1.340 0.000 2.550 1073 G HA2 0.203 4.163 3.960 -0.000 0.000 0.293 1073 G HA3 0.203 4.163 3.960 -0.000 0.000 0.293 1073 G C -1.033 173.248 174.900 -1.031 0.000 1.402 1073 G CA -0.981 43.186 45.100 -1.555 0.000 0.784 1073 G HN 0.119 nan 8.290 nan 0.000 0.482 1074 W N -0.203 120.988 121.300 -0.181 0.000 2.436 1074 W HA 0.227 4.887 4.660 -0.000 0.000 0.284 1074 W C 1.971 178.502 176.519 0.020 0.000 1.225 1074 W CA 0.999 58.397 57.345 0.088 0.000 1.271 1074 W CB 0.240 29.820 29.460 0.199 0.000 1.114 1074 W HN 0.645 nan 8.180 nan 0.000 0.559 1075 G N 0.762 109.669 108.800 0.178 0.000 4.084 1075 G HA2 0.189 4.149 3.960 -0.000 0.000 0.293 1075 G HA3 0.189 4.149 3.960 -0.000 0.000 0.293 1075 G C 0.707 175.647 174.900 0.067 0.000 1.303 1075 G CA -0.237 44.932 45.100 0.116 0.000 1.289 1075 G HN 0.434 nan 8.290 nan 0.000 0.609 1076 Q N -1.128 118.702 119.800 0.050 0.000 2.245 1076 Q HA 0.272 4.612 4.340 -0.000 0.000 0.236 1076 Q C 1.618 177.699 176.000 0.134 0.000 0.842 1076 Q CA -0.341 55.503 55.803 0.069 0.000 0.945 1076 Q CB 0.228 28.988 28.738 0.038 0.000 1.122 1076 Q HN 0.256 nan 8.270 nan 0.000 0.506 1077 K N 1.590 122.056 120.400 0.109 0.000 1.987 1077 K HA -0.216 4.104 4.320 -0.000 0.000 0.216 1077 K C 1.636 178.325 176.600 0.148 0.000 1.051 1077 K CA 2.168 58.528 56.287 0.122 0.000 0.942 1077 K CB -0.033 32.412 32.500 -0.091 0.000 0.722 1077 K HN 0.178 nan 8.250 nan 0.000 0.444 1078 E N 1.355 121.640 120.200 0.141 0.000 2.086 1078 E HA -0.228 4.122 4.350 -0.000 0.000 0.200 1078 E C 1.733 178.391 176.600 0.098 0.000 1.012 1078 E CA 1.830 58.299 56.400 0.115 0.000 0.812 1078 E CB -0.416 29.372 29.700 0.147 0.000 0.743 1078 E HN 0.333 nan 8.360 nan 0.000 0.453 1079 D N 0.743 121.202 120.400 0.098 0.000 2.084 1079 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 1079 D C 1.459 177.810 176.300 0.084 0.000 0.990 1079 D CA 1.404 55.444 54.000 0.067 0.000 0.826 1079 D CB -0.284 40.548 40.800 0.053 0.000 0.971 1079 D HN 0.149 nan 8.370 nan 0.000 0.453 1080 D N 0.863 121.372 120.400 0.182 0.000 2.103 1080 D HA -0.137 4.503 4.640 -0.000 0.000 0.190 1080 D C 2.437 178.918 176.300 0.302 0.000 0.997 1080 D CA 0.618 54.816 54.000 0.329 0.000 0.833 1080 D CB -0.621 40.457 40.800 0.463 0.000 0.961 1080 D HN 0.039 nan 8.370 nan 0.000 0.447 1081 V N 0.960 121.020 119.914 0.243 0.000 2.277 1081 V HA -0.313 3.807 4.120 -0.000 0.000 0.253 1081 V C 2.443 178.611 176.094 0.123 0.000 1.067 1081 V CA 2.346 64.757 62.300 0.186 0.000 1.047 1081 V CB -0.631 31.263 31.823 0.119 0.000 0.649 1081 V HN 0.189 nan 8.190 nan 0.000 0.447 1082 E N 0.908 121.150 120.200 0.070 0.000 2.016 1082 E HA -0.221 4.128 4.350 -0.000 0.000 0.190 1082 E C 2.279 178.859 176.600 -0.033 0.000 0.985 1082 E CA 1.871 58.282 56.400 0.018 0.000 0.802 1082 E CB -0.479 29.223 29.700 0.004 0.000 0.762 1082 E HN 0.537 nan 8.360 nan 0.000 0.448 1083 K N -0.965 119.369 120.400 -0.109 0.000 2.113 1083 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 1083 K C 0.739 177.076 176.600 -0.438 0.000 1.047 1083 K CA 1.517 57.607 56.287 -0.329 0.000 0.928 1083 K CB -0.230 31.948 32.500 -0.537 0.000 0.716 1083 K HN 0.217 nan 8.250 nan 0.000 0.446 1084 F N 0.955 120.920 119.950 0.025 0.000 2.647 1084 F HA 0.156 4.683 4.527 -0.000 0.000 0.300 1084 F C -0.205 175.603 175.800 0.012 0.000 1.106 1084 F CA -0.437 57.576 58.000 0.022 0.000 1.313 1084 F CB 0.001 39.025 39.000 0.040 0.000 1.007 1084 F HN 0.093 nan 8.300 nan 0.000 0.536 1085 D N 1.223 121.693 120.400 0.117 0.000 2.740 1085 D HA -0.191 4.449 4.640 -0.000 0.000 0.231 1085 D C -0.546 175.812 176.300 0.098 0.000 1.194 1085 D CA 0.169 54.214 54.000 0.074 0.000 0.673 1085 D CB -0.686 40.131 40.800 0.029 0.000 0.995 1085 D HN -0.001 nan 8.370 nan 0.000 0.411 1086 V N 1.590 121.584 119.914 0.133 0.000 2.508 1086 V HA 0.117 4.237 4.120 -0.000 0.000 0.281 1086 V C 1.440 177.589 176.094 0.091 0.000 1.041 1086 V CA 0.188 62.566 62.300 0.129 0.000 1.016 1086 V CB 1.544 33.467 31.823 0.168 0.000 0.984 1086 V HN 0.297 nan 8.190 nan 0.000 0.478 1087 D N 2.771 123.216 120.400 0.075 0.000 2.323 1087 D HA 0.098 4.738 4.640 -0.000 0.000 0.218 1087 D C 0.130 176.464 176.300 0.057 0.000 0.973 1087 D CA 0.953 54.986 54.000 0.054 0.000 0.890 1087 D CB 1.126 41.949 40.800 0.039 0.000 1.011 1087 D HN 0.385 nan 8.370 nan 0.000 0.499 1088 V N 1.403 121.355 119.914 0.063 0.000 2.656 1088 V HA 0.324 4.444 4.120 -0.000 0.000 0.307 1088 V C -0.981 175.167 176.094 0.090 0.000 1.051 1088 V CA -0.995 61.342 62.300 0.061 0.000 0.893 1088 V CB 2.332 34.168 31.823 0.023 0.000 0.999 1088 V HN -0.038 nan 8.190 nan 0.000 0.426 1089 F N 5.430 125.348 119.950 -0.053 0.000 2.402 1089 F HA 0.795 5.322 4.527 -0.000 0.000 0.355 1089 F C -0.609 175.141 175.800 -0.082 0.000 1.123 1089 F CA -0.473 57.491 58.000 -0.060 0.000 1.021 1089 F CB 1.356 40.302 39.000 -0.090 0.000 1.160 1089 F HN 0.286 nan 8.300 nan 0.000 0.451 1090 V N 7.200 126.772 119.914 -0.569 0.000 2.680 1090 V HA 0.636 4.756 4.120 -0.000 0.000 0.309 1090 V C -0.215 175.598 176.094 -0.467 0.000 1.052 1090 V CA -0.769 61.309 62.300 -0.371 0.000 0.908 1090 V CB 1.749 33.465 31.823 -0.179 0.000 1.001 1090 V HN 0.785 nan 8.190 nan 0.000 0.431 1091 M N 1.703 121.237 119.600 -0.110 0.000 2.622 1091 M HA 0.523 5.003 4.480 -0.000 0.000 0.276 1091 M C 0.299 176.797 176.300 0.329 0.000 1.265 1091 M CA -0.273 55.072 55.300 0.076 0.000 0.850 1091 M CB 2.060 34.816 32.600 0.261 0.000 1.720 1091 M HN 0.818 nan 8.290 nan 0.000 0.465 1092 G N -0.519 108.537 108.800 0.427 0.000 2.667 1092 G HA2 0.148 4.108 3.960 -0.000 0.000 0.250 1092 G HA3 0.148 4.108 3.960 -0.000 0.000 0.250 1092 G C 0.628 175.839 174.900 0.519 0.000 1.212 1092 G CA 0.185 45.542 45.100 0.428 0.000 0.874 1092 G HN 0.893 nan 8.290 nan 0.000 0.561 1093 H N -0.358 118.846 119.070 0.224 0.000 2.387 1093 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 1093 H C 1.836 177.177 175.328 0.023 0.000 1.099 1093 H CA 1.748 57.878 56.048 0.137 0.000 1.315 1093 H CB 0.139 29.945 29.762 0.073 0.000 1.380 1093 H HN 0.519 nan 8.280 nan 0.000 0.513 1094 D N -1.199 119.185 120.400 -0.027 0.000 2.390 1094 D HA -0.139 4.501 4.640 -0.000 0.000 0.235 1094 D C 0.568 176.489 176.300 -0.632 0.000 1.040 1094 D CA 0.504 54.282 54.000 -0.371 0.000 0.923 1094 D CB -0.204 40.337 40.800 -0.433 0.000 0.886 1094 D HN 0.579 nan 8.370 nan 0.000 0.532 1095 W N 0.865 122.157 121.300 -0.013 0.000 2.870 1095 W HA 0.158 4.818 4.660 -0.000 0.000 0.358 1095 W C 0.614 176.915 176.519 -0.362 0.000 1.043 1095 W CA -0.651 56.686 57.345 -0.013 0.000 1.692 1095 W CB 0.375 30.082 29.460 0.412 0.000 1.100 1095 W HN -0.208 nan 8.180 nan 0.000 0.557 1096 E N 0.593 120.525 120.200 -0.446 0.000 2.765 1096 E HA 0.140 4.490 4.350 -0.000 0.000 0.256 1096 E C 1.529 177.675 176.600 -0.758 0.000 0.935 1096 E CA 1.930 57.674 56.400 -1.093 0.000 0.954 1096 E CB 0.184 29.555 29.700 -0.548 0.000 0.908 1096 E HN 0.344 nan 8.360 nan 0.000 0.500 1097 G N 4.201 112.513 108.800 -0.813 0.000 2.347 1097 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.247 1097 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.247 1097 G C 0.871 175.729 174.900 -0.070 0.000 1.037 1097 G CA 0.406 45.404 45.100 -0.169 0.000 0.622 1097 G HN 0.653 nan 8.290 nan 0.000 0.521 1098 E N -0.185 119.882 120.200 -0.222 0.000 2.333 1098 E HA 0.007 4.357 4.350 -0.000 0.000 0.198 1098 E C 1.185 177.513 176.600 -0.453 0.000 1.007 1098 E CA 1.060 57.243 56.400 -0.361 0.000 0.845 1098 E CB -0.189 29.213 29.700 -0.496 0.000 0.766 1098 E HN 0.676 nan 8.360 nan 0.000 0.507 1099 F N -0.532 119.655 119.950 0.395 0.000 2.775 1099 F HA 0.226 4.753 4.527 -0.000 0.000 0.313 1099 F C 0.922 176.544 175.800 -0.298 0.000 1.121 1099 F CA -0.783 57.250 58.000 0.055 0.000 1.206 1099 F CB 0.373 39.255 39.000 -0.196 0.000 1.052 1099 F HN -0.221 nan 8.300 nan 0.000 0.524 1100 D N 0.623 121.143 120.400 0.200 0.000 2.265 1100 D HA -0.207 4.433 4.640 -0.000 0.000 0.208 1100 D C 2.061 178.356 176.300 -0.009 0.000 0.977 1100 D CA 1.460 55.524 54.000 0.107 0.000 0.871 1100 D CB -0.364 40.550 40.800 0.191 0.000 0.925 1100 D HN 0.413 nan 8.370 nan 0.000 0.485 1101 F N -0.656 119.319 119.950 0.041 0.000 2.408 1101 F HA 0.008 4.535 4.527 -0.000 0.000 0.300 1101 F C 1.432 177.221 175.800 -0.018 0.000 1.090 1101 F CA 0.547 58.555 58.000 0.013 0.000 1.427 1101 F CB -0.833 38.177 39.000 0.016 0.000 1.070 1101 F HN -0.039 nan 8.300 nan 0.000 0.549 1102 L N 0.059 120.847 121.223 -0.725 0.000 2.509 1102 L HA 0.067 4.407 4.340 -0.000 0.000 0.222 1102 L C 2.296 179.012 176.870 -0.257 0.000 1.123 1102 L CA 0.354 54.874 54.840 -0.534 0.000 0.856 1102 L CB -0.545 41.007 42.059 -0.844 0.000 0.985 1102 L HN 0.076 nan 8.230 nan 0.000 0.456 1103 K N 0.638 120.927 120.400 -0.184 0.000 2.218 1103 K HA -0.226 4.094 4.320 -0.000 0.000 0.205 1103 K C 1.562 178.137 176.600 -0.041 0.000 1.046 1103 K CA 1.729 57.965 56.287 -0.085 0.000 0.933 1103 K CB -0.155 32.326 32.500 -0.032 0.000 0.728 1103 K HN 0.509 nan 8.250 nan 0.000 0.454 1104 D N -0.118 120.266 120.400 -0.026 0.000 2.347 1104 D HA -0.125 4.515 4.640 -0.000 0.000 0.213 1104 D C 1.188 177.485 176.300 -0.005 0.000 0.985 1104 D CA 0.781 54.780 54.000 -0.002 0.000 0.879 1104 D CB 0.236 41.047 40.800 0.018 0.000 0.919 1104 D HN 0.139 nan 8.370 nan 0.000 0.526 1105 K N -0.433 119.952 120.400 -0.024 0.000 2.365 1105 K HA 0.178 4.498 4.320 -0.000 0.000 0.195 1105 K C 0.639 177.234 176.600 -0.008 0.000 1.079 1105 K CA 0.429 56.708 56.287 -0.012 0.000 0.979 1105 K CB 1.164 33.656 32.500 -0.013 0.000 0.929 1105 K HN 0.357 nan 8.250 nan 0.000 0.523 1106 C N -1.218 118.068 119.300 -0.024 0.000 3.295 1106 C HA 0.379 4.838 4.460 -0.000 0.000 0.341 1106 C C -1.165 173.821 174.990 -0.007 0.000 1.418 1106 C CA -1.338 57.681 59.018 0.002 0.000 1.240 1106 C CB 1.118 28.878 27.740 0.034 0.000 1.562 1106 C HN 0.141 nan 8.230 nan 0.000 0.457 1107 E N 0.795 121.005 120.200 0.017 0.000 2.299 1107 E HA 0.429 4.779 4.350 -0.000 0.000 0.272 1107 E C -0.695 175.917 176.600 0.020 0.000 1.043 1107 E CA 0.006 56.411 56.400 0.009 0.000 0.895 1107 E CB 1.241 30.950 29.700 0.014 0.000 1.011 1107 E HN 0.464 nan 8.360 nan 0.000 0.432 1108 V N 6.130 126.025 119.914 -0.032 0.000 2.394 1108 V HA 0.371 4.491 4.120 -0.000 0.000 0.282 1108 V C 0.068 176.052 176.094 -0.183 0.000 1.031 1108 V CA -0.375 61.892 62.300 -0.056 0.000 0.881 1108 V CB 1.003 32.716 31.823 -0.184 0.000 0.982 1108 V HN 0.541 nan 8.190 nan 0.000 0.451 1109 I N 5.240 125.701 120.570 -0.182 0.000 2.499 1109 I HA 0.408 4.578 4.170 -0.000 0.000 0.288 1109 I C -1.454 174.558 176.117 -0.176 0.000 1.048 1109 I CA -0.662 60.523 61.300 -0.192 0.000 1.062 1109 I CB 2.122 40.090 38.000 -0.054 0.000 1.238 1109 I HN 0.468 nan 8.210 nan 0.000 0.426 1110 Y N 6.049 126.470 120.300 0.201 0.000 2.385 1110 Y HA 0.433 4.983 4.550 -0.000 0.000 0.341 1110 Y C 0.321 176.326 175.900 0.176 0.000 0.965 1110 Y CA -0.756 57.492 58.100 0.247 0.000 1.180 1110 Y CB 0.791 39.437 38.460 0.310 0.000 1.139 1110 Y HN 0.296 nan 8.280 nan 0.000 0.502 1111 L N 4.033 125.414 121.223 0.264 0.000 2.467 1111 L HA 0.073 4.413 4.340 -0.000 0.000 0.270 1111 L C 1.388 178.272 176.870 0.023 0.000 1.205 1111 L CA -0.074 54.837 54.840 0.118 0.000 0.828 1111 L CB 0.988 43.095 42.059 0.080 0.000 1.101 1111 L HN 0.724 nan 8.230 nan 0.000 0.479 1112 K N 2.182 122.512 120.400 -0.118 0.000 2.020 1112 K HA 0.164 4.484 4.320 -0.000 0.000 0.206 1112 K C 0.249 176.728 176.600 -0.201 0.000 1.038 1112 K CA -0.242 55.837 56.287 -0.346 0.000 0.947 1112 K CB -0.005 32.371 32.500 -0.206 0.000 0.744 1112 K HN 0.483 nan 8.250 nan 0.000 0.442 1113 R N 0.000 120.460 120.500 -0.067 0.000 2.786 1113 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1113 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 1113 R CB 0.000 30.321 30.300 0.035 0.000 0.687 1113 R HN 0.000 nan 8.270 nan 0.000 0.535