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 1xm5_1_A DATA FIRST_RESID 1001 DATA SEQUENCE MSQVILDLQL ACEDNSGLPE ESQFQTWLNA VIPQFQEESE VTIRVVDTAE DATA SEQUENCE SHSLNLTYRG KDKPTNVLSF PFEVPPGMEM SLLGDLVICR QVVEKEAQEQ DATA SEQUENCE GKPLEAHWAH MVVHGSLHLL GYDHIEDDEA EEMEALETEI MLALGYEDPY DATA SEQUENCE IA 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 0.000 176.305 176.300 0.008 0.000 1.140 1001 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1001 M CB 0.000 32.605 32.600 0.007 0.000 1.302 1002 S N 1.624 117.330 115.700 0.010 0.000 2.653 1002 S HA 0.555 5.025 4.470 0.000 0.000 0.268 1002 S C -2.016 172.595 174.600 0.018 0.000 1.153 1002 S CA -0.424 57.785 58.200 0.015 0.000 1.036 1002 S CB 1.182 64.388 63.200 0.011 0.000 1.103 1002 S HN 0.660 nan 8.310 nan 0.000 0.466 1003 Q N 3.998 123.812 119.800 0.024 0.000 2.313 1003 Q HA 0.473 4.813 4.340 0.000 0.000 0.260 1003 Q C -2.168 173.850 176.000 0.029 0.000 0.972 1003 Q CA -0.560 55.256 55.803 0.021 0.000 0.886 1003 Q CB 1.863 30.609 28.738 0.013 0.000 1.373 1003 Q HN 0.506 nan 8.270 nan 0.000 0.416 1004 V N 5.609 125.543 119.914 0.032 0.000 2.305 1004 V HA 0.349 4.469 4.120 0.000 0.000 0.275 1004 V C -0.362 175.749 176.094 0.028 0.000 1.020 1004 V CA -0.576 61.748 62.300 0.040 0.000 0.811 1004 V CB 1.026 32.887 31.823 0.063 0.000 1.031 1004 V HN 0.661 nan 8.190 nan 0.000 0.439 1005 I N 5.769 126.347 120.570 0.014 0.000 2.505 1005 I HA 0.190 4.360 4.170 0.000 0.000 0.287 1005 I C -0.113 176.007 176.117 0.005 0.000 1.104 1005 I CA 0.281 61.583 61.300 0.004 0.000 1.387 1005 I CB 0.688 38.683 38.000 -0.009 0.000 1.404 1005 I HN 0.439 nan 8.210 nan 0.000 0.528 1006 L N 6.965 128.192 121.223 0.007 0.000 2.295 1006 L HA 0.533 4.873 4.340 0.000 0.000 0.285 1006 L C -0.560 176.299 176.870 -0.018 0.000 1.035 1006 L CA -0.082 54.760 54.840 0.004 0.000 0.806 1006 L CB 1.315 43.386 42.059 0.019 0.000 1.214 1006 L HN 0.552 nan 8.230 nan 0.000 0.426 1007 D N 4.401 124.784 120.400 -0.029 0.000 2.458 1007 D HA 0.220 4.860 4.640 0.000 0.000 0.258 1007 D C -1.170 175.088 176.300 -0.070 0.000 1.134 1007 D CA -0.318 53.658 54.000 -0.039 0.000 0.915 1007 D CB 0.402 41.184 40.800 -0.029 0.000 1.028 1007 D HN 0.500 nan 8.370 nan 0.000 0.508 1008 L N 2.925 124.092 121.223 -0.094 0.000 2.313 1008 L HA 0.356 4.696 4.340 0.000 0.000 0.282 1008 L C -0.487 176.314 176.870 -0.115 0.000 1.092 1008 L CA 0.410 55.150 54.840 -0.165 0.000 0.831 1008 L CB 0.868 42.810 42.059 -0.194 0.000 1.159 1008 L HN 0.344 nan 8.230 nan 0.000 0.442 1009 Q N 5.202 124.933 119.800 -0.116 0.000 2.381 1009 Q HA 0.383 4.723 4.340 0.000 0.000 0.263 1009 Q C -1.328 174.644 176.000 -0.047 0.000 1.030 1009 Q CA -0.820 54.945 55.803 -0.063 0.000 0.772 1009 Q CB 1.663 30.376 28.738 -0.043 0.000 1.232 1009 Q HN 0.442 nan 8.270 nan 0.000 0.476 1010 L N 2.170 123.376 121.223 -0.029 0.000 2.295 1010 L HA 0.349 4.689 4.340 0.000 0.000 0.288 1010 L C 0.372 177.251 176.870 0.015 0.000 1.079 1010 L CA 0.355 55.196 54.840 0.002 0.000 0.830 1010 L CB 1.026 43.090 42.059 0.007 0.000 1.200 1010 L HN 0.699 nan 8.230 nan 0.000 0.438 1011 A N 3.066 125.904 122.820 0.030 0.000 2.855 1011 A HA 0.453 4.773 4.320 0.000 0.000 0.301 1011 A C 0.029 177.640 177.584 0.045 0.000 1.076 1011 A CA -0.374 51.682 52.037 0.031 0.000 1.004 1011 A CB -0.182 18.832 19.000 0.025 0.000 1.152 1011 A HN 0.644 nan 8.150 nan 0.000 0.531 1012 C N -0.890 118.442 119.300 0.053 0.000 2.407 1012 C HA 0.448 4.908 4.460 0.000 0.000 0.366 1012 C C 1.688 176.707 174.990 0.047 0.000 1.213 1012 C CA -0.509 58.546 59.018 0.061 0.000 2.011 1012 C CB 1.470 29.260 27.740 0.082 0.000 2.306 1012 C HN 0.706 nan 8.230 nan 0.000 0.527 1013 E N 0.690 120.918 120.200 0.047 0.000 2.106 1013 E HA -0.145 4.205 4.350 0.000 0.000 0.192 1013 E C 1.175 177.797 176.600 0.037 0.000 0.984 1013 E CA 1.646 58.068 56.400 0.037 0.000 0.806 1013 E CB -0.067 29.654 29.700 0.036 0.000 0.750 1013 E HN 0.745 nan 8.360 nan 0.000 0.458 1014 D N -0.463 119.964 120.400 0.045 0.000 2.297 1014 D HA -0.042 4.598 4.640 0.000 0.000 0.233 1014 D C 0.309 176.634 176.300 0.042 0.000 1.056 1014 D CA 0.788 54.814 54.000 0.043 0.000 0.938 1014 D CB 0.323 41.154 40.800 0.051 0.000 1.048 1014 D HN -0.100 nan 8.370 nan 0.000 0.442 1015 N N -1.319 117.412 118.700 0.053 0.000 3.003 1015 N HA -0.128 4.612 4.740 0.000 0.000 0.237 1015 N C -1.106 174.426 175.510 0.037 0.000 0.969 1015 N CA 0.699 53.777 53.050 0.047 0.000 0.941 1015 N CB -1.451 37.055 38.487 0.032 0.000 1.098 1015 N HN 0.114 nan 8.380 nan 0.000 0.563 1016 S N -0.919 114.806 115.700 0.041 0.000 2.549 1016 S HA 0.658 5.128 4.470 0.000 0.000 0.297 1016 S C 1.276 175.900 174.600 0.039 0.000 1.115 1016 S CA 0.066 58.284 58.200 0.030 0.000 1.059 1016 S CB 1.966 65.184 63.200 0.029 0.000 1.046 1016 S HN 0.669 nan 8.310 nan 0.000 0.506 1017 G N 1.039 109.851 108.800 0.021 0.000 2.147 1017 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 1017 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 1017 G C -0.243 174.658 174.900 0.002 0.000 1.005 1017 G CA 0.013 45.129 45.100 0.027 0.000 0.713 1017 G HN 0.506 nan 8.290 nan 0.000 0.515 1018 L N -0.348 120.839 121.223 -0.059 0.000 2.332 1018 L HA 0.584 4.924 4.340 0.000 0.000 0.269 1018 L C -1.611 175.068 176.870 -0.319 0.000 1.016 1018 L CA -2.518 52.194 54.840 -0.213 0.000 0.809 1018 L CB 1.025 43.024 42.059 -0.099 0.000 1.280 1018 L HN -0.125 nan 8.230 nan 0.000 0.447 1019 P HA 0.042 nan 4.420 nan 0.000 0.269 1019 P C -0.843 176.261 177.300 -0.327 0.000 1.217 1019 P CA -0.294 62.453 63.100 -0.588 0.000 0.783 1019 P CB 0.492 31.536 31.700 -1.093 0.000 0.898 1020 E N 0.467 120.479 120.200 -0.313 0.000 2.366 1020 E HA -0.019 4.331 4.350 0.000 0.000 0.266 1020 E C 1.117 177.649 176.600 -0.113 0.000 1.051 1020 E CA 0.050 56.350 56.400 -0.166 0.000 0.884 1020 E CB 0.390 29.991 29.700 -0.165 0.000 1.006 1020 E HN 0.428 nan 8.360 nan 0.000 0.417 1021 E N 1.746 121.965 120.200 0.031 0.000 2.171 1021 E HA -0.252 4.098 4.350 0.000 0.000 0.197 1021 E C 1.301 177.902 176.600 0.002 0.000 0.997 1021 E CA 1.583 58.052 56.400 0.115 0.000 0.810 1021 E CB 0.029 29.755 29.700 0.043 0.000 0.738 1021 E HN 0.597 nan 8.360 nan 0.000 0.467 1022 S N -0.153 115.488 115.700 -0.099 0.000 2.402 1022 S HA -0.200 4.270 4.470 0.000 0.000 0.229 1022 S C 1.929 176.351 174.600 -0.297 0.000 1.021 1022 S CA 1.014 59.127 58.200 -0.145 0.000 0.974 1022 S CB -0.222 62.903 63.200 -0.126 0.000 0.800 1022 S HN 0.339 nan 8.310 nan 0.000 0.484 1023 Q N 0.171 119.670 119.800 -0.501 0.000 2.046 1023 Q HA 0.028 4.368 4.340 0.000 0.000 0.200 1023 Q C 1.848 177.005 176.000 -1.405 0.000 0.975 1023 Q CA 1.580 56.758 55.803 -1.042 0.000 0.836 1023 Q CB -0.389 27.604 28.738 -1.242 0.000 0.896 1023 Q HN 0.640 nan 8.270 nan 0.000 0.428 1024 F N 0.944 120.421 119.950 -0.789 0.000 2.095 1024 F HA -0.283 4.244 4.527 0.000 0.000 0.298 1024 F C 2.694 178.404 175.800 -0.149 0.000 1.104 1024 F CA 1.306 59.124 58.000 -0.302 0.000 1.232 1024 F CB -0.211 38.748 39.000 -0.068 0.000 0.987 1024 F HN 0.109 nan 8.300 nan 0.000 0.475 1025 Q N 0.547 120.355 119.800 0.013 0.000 2.077 1025 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 1025 Q C 2.028 178.025 176.000 -0.006 0.000 0.989 1025 Q CA 2.702 58.515 55.803 0.016 0.000 0.853 1025 Q CB -0.906 27.820 28.738 -0.021 0.000 0.907 1025 Q HN 0.324 nan 8.270 nan 0.000 0.418 1026 T N -0.093 114.382 114.554 -0.133 0.000 2.652 1026 T HA -0.164 4.186 4.350 0.000 0.000 0.267 1026 T C 1.221 175.979 174.700 0.096 0.000 1.039 1026 T CA 1.454 63.505 62.100 -0.081 0.000 1.153 1026 T CB -0.479 68.267 68.868 -0.202 0.000 0.863 1026 T HN 0.406 nan 8.240 nan 0.000 0.428 1027 W N 0.890 122.251 121.300 0.102 0.000 2.338 1027 W HA 0.040 4.700 4.660 0.000 0.000 0.304 1027 W C 2.068 178.662 176.519 0.126 0.000 1.212 1027 W CA 0.011 57.429 57.345 0.121 0.000 1.264 1027 W CB -1.560 27.971 29.460 0.119 0.000 1.142 1027 W HN 0.202 nan 8.180 nan 0.000 0.512 1028 L N 1.203 122.638 121.223 0.353 0.000 2.079 1028 L HA -0.219 4.121 4.340 0.000 0.000 0.210 1028 L C 2.004 178.984 176.870 0.184 0.000 1.081 1028 L CA 1.695 56.685 54.840 0.250 0.000 0.752 1028 L CB -1.444 40.740 42.059 0.208 0.000 0.896 1028 L HN -0.019 nan 8.230 nan 0.000 0.433 1029 N N -0.494 118.296 118.700 0.150 0.000 2.309 1029 N HA -0.064 4.676 4.740 0.000 0.000 0.182 1029 N C 1.652 177.233 175.510 0.117 0.000 1.018 1029 N CA 1.212 54.329 53.050 0.111 0.000 0.876 1029 N CB -0.135 38.397 38.487 0.075 0.000 0.972 1029 N HN 0.344 nan 8.380 nan 0.000 0.434 1030 A N -0.028 122.884 122.820 0.152 0.000 2.235 1030 A HA 0.146 4.466 4.320 0.000 0.000 0.208 1030 A C 1.880 179.551 177.584 0.145 0.000 1.172 1030 A CA 0.501 52.622 52.037 0.140 0.000 0.786 1030 A CB 0.170 19.275 19.000 0.174 0.000 0.804 1030 A HN 0.104 nan 8.150 nan 0.000 0.479 1031 V N -1.372 118.647 119.914 0.175 0.000 3.058 1031 V HA 0.091 4.211 4.120 0.000 0.000 0.233 1031 V C 2.049 178.324 176.094 0.301 0.000 1.255 1031 V CA 0.673 63.099 62.300 0.210 0.000 1.267 1031 V CB -0.455 31.471 31.823 0.173 0.000 1.049 1031 V HN 0.439 nan 8.190 nan 0.000 0.486 1032 I N 0.766 121.480 120.570 0.239 0.000 2.206 1032 I HA -0.031 4.139 4.170 0.000 0.000 0.239 1032 I C -0.380 175.883 176.117 0.243 0.000 1.078 1032 I CA 1.192 62.650 61.300 0.263 0.000 1.367 1032 I CB -1.436 36.667 38.000 0.172 0.000 1.078 1032 I HN 0.271 nan 8.210 nan 0.000 0.413 1033 P HA -0.267 nan 4.420 nan 0.000 0.222 1033 P C 0.927 178.246 177.300 0.031 0.000 1.157 1033 P CA 1.750 64.897 63.100 0.078 0.000 0.905 1033 P CB -0.319 31.411 31.700 0.050 0.000 0.792 1034 Q N -2.381 117.390 119.800 -0.048 0.000 2.547 1034 Q HA -0.025 4.315 4.340 0.000 0.000 0.217 1034 Q C 0.647 176.340 176.000 -0.512 0.000 0.978 1034 Q CA 0.954 56.588 55.803 -0.282 0.000 0.962 1034 Q CB -0.735 27.756 28.738 -0.411 0.000 0.990 1034 Q HN 0.317 nan 8.270 nan 0.000 0.538 1035 F N -1.270 118.711 119.950 0.052 0.000 2.883 1035 F HA 0.243 4.770 4.527 -0.000 0.000 0.351 1035 F C 1.896 177.729 175.800 0.055 0.000 0.970 1035 F CA -0.250 57.789 58.000 0.066 0.000 1.130 1035 F CB 0.912 39.968 39.000 0.095 0.000 1.015 1035 F HN -0.032 nan 8.300 nan 0.000 0.585 1036 Q N -0.336 119.591 119.800 0.212 0.000 2.279 1036 Q HA 0.058 4.398 4.340 0.000 0.000 0.261 1036 Q C 0.927 176.974 176.000 0.079 0.000 0.796 1036 Q CA 0.821 56.703 55.803 0.132 0.000 0.971 1036 Q CB 1.734 30.545 28.738 0.122 0.000 1.179 1036 Q HN 0.383 nan 8.270 nan 0.000 0.505 1037 E N 1.016 121.257 120.200 0.069 0.000 4.234 1037 E HA -0.265 4.085 4.350 0.000 0.000 0.187 1037 E C -0.767 175.856 176.600 0.037 0.000 1.237 1037 E CA 1.900 58.324 56.400 0.041 0.000 2.362 1037 E CB -1.163 28.554 29.700 0.029 0.000 1.813 1037 E HN 0.315 nan 8.360 nan 0.000 0.402 1038 E N 1.373 121.593 120.200 0.033 0.000 2.073 1038 E HA 0.474 4.824 4.350 0.000 0.000 0.269 1038 E C -0.756 175.857 176.600 0.021 0.000 0.917 1038 E CA 0.194 56.607 56.400 0.022 0.000 0.757 1038 E CB 1.671 31.379 29.700 0.013 0.000 1.111 1038 E HN 0.375 nan 8.360 nan 0.000 0.410 1039 S N 2.459 118.170 115.700 0.019 0.000 2.636 1039 S HA 0.544 5.014 4.470 0.000 0.000 0.268 1039 S C -1.399 173.202 174.600 0.002 0.000 1.159 1039 S CA -1.197 57.009 58.200 0.011 0.000 0.815 1039 S CB 1.835 65.058 63.200 0.039 0.000 1.130 1039 S HN 0.458 nan 8.310 nan 0.000 0.471 1040 E N -0.453 119.736 120.200 -0.017 0.000 2.321 1040 E HA 0.622 4.972 4.350 0.000 0.000 0.281 1040 E C -1.100 175.487 176.600 -0.021 0.000 0.910 1040 E CA -1.208 55.180 56.400 -0.020 0.000 0.770 1040 E CB 1.867 31.541 29.700 -0.044 0.000 1.225 1040 E HN 1.144 nan 8.360 nan 0.000 0.417 1041 V N -0.554 119.365 119.914 0.009 0.000 2.823 1041 V HA 0.741 4.861 4.120 0.000 0.000 0.312 1041 V C -0.572 175.533 176.094 0.019 0.000 1.072 1041 V CA -0.415 61.901 62.300 0.027 0.000 0.937 1041 V CB 1.869 33.732 31.823 0.066 0.000 1.013 1041 V HN 0.732 nan 8.190 nan 0.000 0.430 1042 T N 6.035 120.606 114.554 0.028 0.000 2.867 1042 T HA 0.670 5.020 4.350 0.000 0.000 0.282 1042 T C -0.635 174.073 174.700 0.014 0.000 1.000 1042 T CA -0.244 61.861 62.100 0.009 0.000 1.042 1042 T CB 1.176 70.053 68.868 0.014 0.000 0.973 1042 T HN 0.881 nan 8.240 nan 0.000 0.465 1043 I N 4.430 124.977 120.570 -0.039 0.000 2.534 1043 I HA 0.465 4.635 4.170 0.000 0.000 0.286 1043 I C -1.078 174.981 176.117 -0.097 0.000 1.094 1043 I CA -0.959 60.310 61.300 -0.053 0.000 1.055 1043 I CB 1.328 39.270 38.000 -0.098 0.000 1.225 1043 I HN 0.763 nan 8.210 nan 0.000 0.435 1044 R N 6.772 127.257 120.500 -0.024 0.000 2.494 1044 R HA 0.736 5.076 4.340 0.000 0.000 0.305 1044 R C -1.682 174.644 176.300 0.045 0.000 0.959 1044 R CA -0.826 55.264 56.100 -0.017 0.000 0.864 1044 R CB 1.929 32.225 30.300 -0.006 0.000 1.159 1044 R HN 0.307 nan 8.270 nan 0.000 0.446 1045 V N 4.226 124.177 119.914 0.062 0.000 2.432 1045 V HA 0.328 4.448 4.120 0.000 0.000 0.275 1045 V C 0.604 176.771 176.094 0.123 0.000 1.043 1045 V CA -0.394 62.005 62.300 0.165 0.000 0.925 1045 V CB 1.097 33.064 31.823 0.239 0.000 0.985 1045 V HN 0.717 nan 8.190 nan 0.000 0.466 1046 V N 1.649 121.639 119.914 0.127 0.000 3.156 1046 V HA 0.777 4.897 4.120 0.000 0.000 0.311 1046 V C -0.936 175.219 176.094 0.101 0.000 1.208 1046 V CA -0.946 61.413 62.300 0.097 0.000 1.063 1046 V CB 2.419 34.291 31.823 0.082 0.000 1.098 1046 V HN 0.613 nan 8.190 nan 0.000 0.452 1047 D N 0.557 121.007 120.400 0.083 0.000 2.268 1047 D HA 0.451 5.091 4.640 0.000 0.000 0.249 1047 D C 1.368 177.714 176.300 0.077 0.000 1.008 1047 D CA 0.418 54.465 54.000 0.078 0.000 0.939 1047 D CB 1.932 42.773 40.800 0.068 0.000 1.170 1047 D HN 0.912 nan 8.370 nan 0.000 0.468 1048 T N -0.300 114.297 114.554 0.073 0.000 2.653 1048 T HA -0.312 4.038 4.350 0.000 0.000 0.267 1048 T C 1.797 176.569 174.700 0.120 0.000 1.037 1048 T CA 1.906 64.055 62.100 0.082 0.000 1.159 1048 T CB -0.451 68.461 68.868 0.072 0.000 0.859 1048 T HN 0.478 nan 8.240 nan 0.000 0.449 1049 A N 1.732 124.611 122.820 0.098 0.000 1.859 1049 A HA -0.209 4.111 4.320 0.000 0.000 0.217 1049 A C 2.355 179.995 177.584 0.093 0.000 1.198 1049 A CA 2.228 54.317 52.037 0.087 0.000 0.629 1049 A CB -1.024 18.003 19.000 0.045 0.000 0.830 1049 A HN 0.702 nan 8.150 nan 0.000 0.446 1050 E N -0.554 119.694 120.200 0.080 0.000 2.077 1050 E HA -0.184 4.166 4.350 0.000 0.000 0.193 1050 E C 2.227 178.897 176.600 0.117 0.000 0.989 1050 E CA 1.369 57.817 56.400 0.081 0.000 0.800 1050 E CB -0.196 29.544 29.700 0.067 0.000 0.746 1050 E HN 0.574 nan 8.360 nan 0.000 0.452 1051 S N -0.250 115.523 115.700 0.122 0.000 2.353 1051 S HA -0.258 4.212 4.470 0.000 0.000 0.222 1051 S C 2.061 176.764 174.600 0.172 0.000 1.035 1051 S CA 1.534 59.812 58.200 0.131 0.000 1.025 1051 S CB -0.548 62.706 63.200 0.089 0.000 0.902 1051 S HN 0.505 nan 8.310 nan 0.000 0.440 1052 H N 1.082 120.183 119.070 0.052 0.000 2.289 1052 H HA -0.058 4.498 4.556 0.000 0.000 0.296 1052 H C 2.597 177.955 175.328 0.049 0.000 1.091 1052 H CA 2.054 58.127 56.048 0.042 0.000 1.274 1052 H CB -1.028 28.751 29.762 0.028 0.000 1.364 1052 H HN 0.489 nan 8.280 nan 0.000 0.490 1053 S N -0.495 115.327 115.700 0.203 0.000 2.353 1053 S HA -0.108 4.362 4.470 0.000 0.000 0.222 1053 S C 2.309 176.998 174.600 0.148 0.000 1.035 1053 S CA 1.214 59.475 58.200 0.101 0.000 1.025 1053 S CB -0.324 62.903 63.200 0.044 0.000 0.902 1053 S HN 0.271 nan 8.310 nan 0.000 0.440 1054 L N 2.533 123.879 121.223 0.206 0.000 2.042 1054 L HA -0.052 4.288 4.340 0.000 0.000 0.210 1054 L C 2.392 179.488 176.870 0.378 0.000 1.076 1054 L CA 1.775 56.826 54.840 0.352 0.000 0.749 1054 L CB -2.069 40.195 42.059 0.342 0.000 0.893 1054 L HN 0.415 nan 8.230 nan 0.000 0.432 1055 N N -0.127 118.726 118.700 0.254 0.000 2.120 1055 N HA -0.194 4.546 4.740 0.000 0.000 0.188 1055 N C 1.811 177.408 175.510 0.145 0.000 1.024 1055 N CA 1.157 54.316 53.050 0.181 0.000 0.852 1055 N CB -0.151 38.392 38.487 0.095 0.000 1.003 1055 N HN 0.222 nan 8.380 nan 0.000 0.424 1056 L N 0.233 121.547 121.223 0.151 0.000 2.027 1056 L HA -0.044 4.296 4.340 0.000 0.000 0.206 1056 L C 2.373 179.255 176.870 0.020 0.000 1.074 1056 L CA 2.230 57.129 54.840 0.098 0.000 0.745 1056 L CB -1.453 40.682 42.059 0.128 0.000 0.898 1056 L HN 0.334 nan 8.230 nan 0.000 0.433 1057 T N -2.674 111.858 114.554 -0.037 0.000 2.995 1057 T HA -0.155 4.195 4.350 0.000 0.000 0.269 1057 T C 1.392 175.858 174.700 -0.390 0.000 1.091 1057 T CA 1.513 63.466 62.100 -0.245 0.000 1.128 1057 T CB -0.307 68.322 68.868 -0.398 0.000 0.891 1057 T HN 0.504 nan 8.240 nan 0.000 0.492 1058 Y N -0.585 119.774 120.300 0.099 0.000 2.483 1058 Y HA 0.506 5.056 4.550 -0.000 0.000 0.258 1058 Y C 2.345 178.278 175.900 0.055 0.000 1.083 1058 Y CA -0.582 57.588 58.100 0.117 0.000 1.283 1058 Y CB 0.667 39.296 38.460 0.282 0.000 1.178 1058 Y HN -0.019 nan 8.280 nan 0.000 0.515 1059 R N -0.134 120.460 120.500 0.157 0.000 2.404 1059 R HA 0.286 4.626 4.340 0.000 0.000 0.237 1059 R C 0.954 177.273 176.300 0.032 0.000 0.907 1059 R CA 0.501 56.638 56.100 0.062 0.000 1.063 1059 R CB 0.264 30.578 30.300 0.024 0.000 1.134 1059 R HN 0.298 nan 8.270 nan 0.000 0.529 1060 G N 2.740 111.560 108.800 0.034 0.000 2.295 1060 G HA2 -0.258 3.702 3.960 0.000 0.000 0.287 1060 G HA3 -0.258 3.702 3.960 0.000 0.000 0.287 1060 G C -0.374 174.537 174.900 0.019 0.000 1.055 1060 G CA 0.316 45.426 45.100 0.016 0.000 0.922 1060 G HN 0.070 nan 8.290 nan 0.000 0.503 1061 K N 0.675 121.092 120.400 0.029 0.000 2.535 1061 K HA 0.230 4.550 4.320 0.000 0.000 0.253 1061 K C -0.781 175.833 176.600 0.023 0.000 0.953 1061 K CA -0.863 55.432 56.287 0.013 0.000 0.863 1061 K CB 1.750 34.246 32.500 -0.007 0.000 1.111 1061 K HN 0.162 nan 8.250 nan 0.000 0.431 1062 D N 4.825 125.245 120.400 0.034 0.000 2.540 1062 D HA -0.008 4.632 4.640 0.000 0.000 0.237 1062 D C -0.416 175.792 176.300 -0.153 0.000 1.181 1062 D CA 0.705 54.765 54.000 0.099 0.000 1.119 1062 D CB -0.001 40.868 40.800 0.114 0.000 1.119 1062 D HN 0.554 nan 8.370 nan 0.000 0.498 1063 K N 0.217 120.311 120.400 -0.510 0.000 2.991 1063 K HA 0.240 4.560 4.320 0.000 0.000 0.309 1063 K C -3.402 172.916 176.600 -0.470 0.000 1.122 1063 K CA -1.101 54.715 56.287 -0.784 0.000 0.879 1063 K CB 0.706 33.012 32.500 -0.323 0.000 1.418 1063 K HN -0.170 nan 8.250 nan 0.000 0.369 1064 P HA 0.193 nan 4.420 nan 0.000 0.279 1064 P C -0.812 176.436 177.300 -0.085 0.000 1.252 1064 P CA -0.129 62.906 63.100 -0.107 0.000 0.811 1064 P CB 1.305 32.981 31.700 -0.039 0.000 1.035 1065 T N -1.398 113.127 114.554 -0.048 0.000 2.864 1065 T HA 0.299 4.649 4.350 0.000 0.000 0.289 1065 T C 1.143 175.798 174.700 -0.075 0.000 1.082 1065 T CA -0.623 61.438 62.100 -0.064 0.000 1.009 1065 T CB 0.513 69.344 68.868 -0.061 0.000 1.234 1065 T HN 0.330 nan 8.240 nan 0.000 0.526 1066 N N -0.098 118.532 118.700 -0.116 0.000 2.207 1066 N HA 0.052 4.792 4.740 0.000 0.000 0.182 1066 N C 0.091 175.510 175.510 -0.151 0.000 1.020 1066 N CA 0.550 53.495 53.050 -0.175 0.000 0.858 1066 N CB -0.178 38.152 38.487 -0.260 0.000 0.991 1066 N HN 0.429 nan 8.380 nan 0.000 0.427 1067 V N 0.798 120.641 119.914 -0.119 0.000 2.612 1067 V HA 0.345 4.465 4.120 0.000 0.000 0.301 1067 V C -1.292 174.771 176.094 -0.051 0.000 1.059 1067 V CA -0.867 61.396 62.300 -0.062 0.000 0.886 1067 V CB 1.936 33.724 31.823 -0.058 0.000 1.007 1067 V HN 0.052 nan 8.190 nan 0.000 0.426 1068 L N 3.657 124.869 121.223 -0.018 0.000 2.282 1068 L HA 0.635 4.975 4.340 0.000 0.000 0.288 1068 L C 0.374 177.118 176.870 -0.210 0.000 1.033 1068 L CA 0.301 55.056 54.840 -0.141 0.000 0.807 1068 L CB 1.799 43.886 42.059 0.048 0.000 1.209 1068 L HN 0.718 nan 8.230 nan 0.000 0.423 1069 S N 4.712 120.156 115.700 -0.426 0.000 2.433 1069 S HA 0.559 5.029 4.470 0.000 0.000 0.310 1069 S C -0.637 173.654 174.600 -0.516 0.000 1.097 1069 S CA -0.235 57.800 58.200 -0.275 0.000 1.103 1069 S CB 0.293 63.414 63.200 -0.131 0.000 0.992 1069 S HN 0.261 nan 8.310 nan 0.000 0.469 1070 F N 4.663 124.596 119.950 -0.028 0.000 2.310 1070 F HA 0.325 4.852 4.527 0.000 0.000 0.365 1070 F C -2.125 173.676 175.800 0.002 0.000 1.080 1070 F CA -2.293 55.671 58.000 -0.060 0.000 1.187 1070 F CB 0.980 39.907 39.000 -0.122 0.000 1.465 1070 F HN 0.286 nan 8.300 nan 0.000 0.496 1071 P HA 0.003 nan 4.420 nan 0.000 0.276 1071 P C -0.430 176.953 177.300 0.139 0.000 1.235 1071 P CA -0.058 63.118 63.100 0.127 0.000 0.772 1071 P CB 0.863 32.601 31.700 0.064 0.000 0.871 1072 F N 2.808 122.784 119.950 0.043 0.000 2.506 1072 F HA 0.072 4.599 4.527 -0.000 0.000 0.371 1072 F C 1.212 177.025 175.800 0.023 0.000 1.078 1072 F CA 0.323 58.343 58.000 0.032 0.000 1.195 1072 F CB 0.484 39.502 39.000 0.029 0.000 1.099 1072 F HN 0.292 nan 8.300 nan 0.000 0.548 1073 E N 3.921 124.121 120.200 -0.000 0.000 2.259 1073 E HA 0.268 4.618 4.350 0.000 0.000 0.281 1073 E C -0.890 175.784 176.600 0.123 0.000 1.027 1073 E CA -0.655 55.773 56.400 0.046 0.000 0.838 1073 E CB 1.524 31.211 29.700 -0.022 0.000 1.066 1073 E HN 0.265 nan 8.360 nan 0.000 0.401 1074 V N 5.280 125.271 119.914 0.128 0.000 2.385 1074 V HA 0.166 4.286 4.120 0.000 0.000 0.269 1074 V C -2.026 174.114 176.094 0.077 0.000 1.043 1074 V CA -1.854 60.525 62.300 0.131 0.000 0.906 1074 V CB 0.489 32.374 31.823 0.103 0.000 0.995 1074 V HN 0.608 nan 8.190 nan 0.000 0.467 1075 P HA 0.153 nan 4.420 nan 0.000 0.264 1075 P C -2.521 174.802 177.300 0.037 0.000 1.193 1075 P CA -0.769 62.357 63.100 0.044 0.000 0.763 1075 P CB -0.237 31.491 31.700 0.046 0.000 0.810 1076 P HA 0.012 nan 4.420 nan 0.000 0.259 1076 P C 0.655 177.968 177.300 0.022 0.000 1.163 1076 P CA 1.475 64.587 63.100 0.021 0.000 0.760 1076 P CB 0.026 31.735 31.700 0.015 0.000 0.762 1077 G N 2.554 111.367 108.800 0.022 0.000 2.368 1077 G HA2 -0.208 3.752 3.960 0.000 0.000 0.290 1077 G HA3 -0.208 3.752 3.960 0.000 0.000 0.290 1077 G C -0.312 174.602 174.900 0.024 0.000 1.098 1077 G CA -0.365 44.747 45.100 0.021 0.000 1.073 1077 G HN 0.483 nan 8.290 nan 0.000 0.511 1078 M N -0.270 119.348 119.600 0.029 0.000 2.413 1078 M HA 0.297 4.777 4.480 0.000 0.000 0.287 1078 M C -1.130 175.189 176.300 0.031 0.000 1.186 1078 M CA -0.863 54.456 55.300 0.032 0.000 0.927 1078 M CB 2.054 34.679 32.600 0.042 0.000 1.715 1078 M HN 0.097 nan 8.290 nan 0.000 0.478 1079 E N 3.581 123.796 120.200 0.025 0.000 2.115 1079 E HA 0.518 4.868 4.350 0.000 0.000 0.282 1079 E C -1.200 175.409 176.600 0.015 0.000 0.987 1079 E CA -0.035 56.376 56.400 0.019 0.000 0.797 1079 E CB 1.815 31.523 29.700 0.014 0.000 1.086 1079 E HN 0.640 nan 8.360 nan 0.000 0.397 1080 M N 1.578 121.185 119.600 0.013 0.000 2.446 1080 M HA 0.148 4.628 4.480 0.000 0.000 0.294 1080 M C 0.288 176.569 176.300 -0.032 0.000 1.158 1080 M CA -0.293 54.999 55.300 -0.012 0.000 0.899 1080 M CB 1.874 34.482 32.600 0.013 0.000 1.687 1080 M HN 0.405 nan 8.290 nan 0.000 0.455 1081 S N 3.311 118.967 115.700 -0.072 0.000 2.506 1081 S HA 0.268 4.738 4.470 0.000 0.000 0.219 1081 S C 0.477 175.006 174.600 -0.118 0.000 1.031 1081 S CA -0.368 57.793 58.200 -0.065 0.000 0.911 1081 S CB 0.026 63.196 63.200 -0.051 0.000 0.812 1081 S HN 0.702 nan 8.310 nan 0.000 0.497 1082 L N 2.451 123.526 121.223 -0.247 0.000 2.534 1082 L HA 0.203 4.543 4.340 0.000 0.000 0.271 1082 L C 0.845 177.527 176.870 -0.314 0.000 1.178 1082 L CA -0.097 54.491 54.840 -0.419 0.000 0.907 1082 L CB 0.626 42.133 42.059 -0.921 0.000 1.164 1082 L HN 0.361 nan 8.230 nan 0.000 0.482 1083 L N 4.208 125.357 121.223 -0.124 0.000 2.298 1083 L HA 0.299 4.639 4.340 0.000 0.000 0.209 1083 L C 1.028 177.993 176.870 0.159 0.000 1.084 1083 L CA 0.696 55.556 54.840 0.033 0.000 0.816 1083 L CB 0.013 42.104 42.059 0.053 0.000 0.967 1083 L HN 0.895 nan 8.230 nan 0.000 0.460 1084 G N -0.833 108.067 108.800 0.166 0.000 2.302 1084 G HA2 -0.026 3.934 3.960 0.000 0.000 0.276 1084 G HA3 -0.026 3.934 3.960 0.000 0.000 0.276 1084 G C -2.050 172.976 174.900 0.210 0.000 1.316 1084 G CA -0.796 44.493 45.100 0.315 0.000 0.988 1084 G HN -0.047 nan 8.290 nan 0.000 0.479 1085 D N -0.252 120.286 120.400 0.230 0.000 2.490 1085 D HA 0.681 5.321 4.640 0.000 0.000 0.232 1085 D C -0.462 175.975 176.300 0.227 0.000 1.053 1085 D CA -0.326 53.786 54.000 0.186 0.000 0.914 1085 D CB 2.196 43.077 40.800 0.135 0.000 1.431 1085 D HN 0.404 nan 8.370 nan 0.000 0.483 1086 L N 0.959 122.287 121.223 0.174 0.000 2.349 1086 L HA 0.425 4.765 4.340 0.000 0.000 0.278 1086 L C -0.782 176.186 176.870 0.164 0.000 0.996 1086 L CA -0.985 53.958 54.840 0.171 0.000 0.825 1086 L CB 2.152 44.297 42.059 0.144 0.000 1.243 1086 L HN 0.002 nan 8.230 nan 0.000 0.412 1087 V N 5.294 125.329 119.914 0.203 0.000 2.334 1087 V HA 0.441 4.561 4.120 0.000 0.000 0.281 1087 V C 0.080 176.249 176.094 0.125 0.000 1.016 1087 V CA -0.224 62.178 62.300 0.170 0.000 0.832 1087 V CB 1.726 33.692 31.823 0.237 0.000 0.999 1087 V HN 0.506 nan 8.190 nan 0.000 0.439 1088 I N 4.414 125.055 120.570 0.118 0.000 2.378 1088 I HA 0.357 4.527 4.170 0.000 0.000 0.291 1088 I C 0.044 176.206 176.117 0.075 0.000 0.992 1088 I CA -0.339 61.007 61.300 0.076 0.000 1.154 1088 I CB 1.663 39.752 38.000 0.147 0.000 1.315 1088 I HN 0.583 nan 8.210 nan 0.000 0.448 1089 C N 7.359 126.656 119.300 -0.005 0.000 2.303 1089 C HA 0.249 4.709 4.460 0.000 0.000 0.341 1089 C C 1.999 176.976 174.990 -0.022 0.000 1.244 1089 C CA -0.644 58.384 59.018 0.016 0.000 1.765 1089 C CB -0.264 27.477 27.740 0.001 0.000 2.379 1089 C HN 1.019 nan 8.230 nan 0.000 0.530 1090 R N 3.337 123.899 120.500 0.104 0.000 2.096 1090 R HA -0.149 4.191 4.340 0.000 0.000 0.235 1090 R C 1.439 177.780 176.300 0.068 0.000 1.127 1090 R CA 1.740 57.938 56.100 0.163 0.000 0.968 1090 R CB -0.275 30.230 30.300 0.343 0.000 0.861 1090 R HN 0.731 nan 8.270 nan 0.000 0.440 1091 Q N 1.137 120.969 119.800 0.055 0.000 2.020 1091 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 1091 Q C 2.308 178.305 176.000 -0.006 0.000 0.982 1091 Q CA 2.028 57.853 55.803 0.037 0.000 0.838 1091 Q CB -0.371 28.390 28.738 0.038 0.000 0.899 1091 Q HN 0.199 nan 8.270 nan 0.000 0.423 1092 V N -0.286 119.606 119.914 -0.038 0.000 2.287 1092 V HA -0.248 3.872 4.120 0.000 0.000 0.248 1092 V C 2.175 178.212 176.094 -0.096 0.000 1.053 1092 V CA 1.590 63.852 62.300 -0.064 0.000 1.027 1092 V CB -0.742 31.031 31.823 -0.083 0.000 0.646 1092 V HN 0.182 nan 8.190 nan 0.000 0.447 1093 V N -0.032 119.758 119.914 -0.206 0.000 2.287 1093 V HA -0.307 3.813 4.120 0.000 0.000 0.248 1093 V C 2.440 178.461 176.094 -0.122 0.000 1.053 1093 V CA 2.323 64.423 62.300 -0.333 0.000 1.027 1093 V CB -0.682 30.608 31.823 -0.888 0.000 0.646 1093 V HN 0.630 nan 8.190 nan 0.000 0.447 1094 E N -0.252 119.915 120.200 -0.056 0.000 2.106 1094 E HA -0.209 4.141 4.350 0.000 0.000 0.192 1094 E C 2.287 178.901 176.600 0.023 0.000 0.984 1094 E CA 1.134 57.559 56.400 0.041 0.000 0.806 1094 E CB -0.132 29.625 29.700 0.095 0.000 0.750 1094 E HN 0.591 nan 8.360 nan 0.000 0.458 1095 K N 0.929 121.332 120.400 0.005 0.000 2.025 1095 K HA -0.136 4.184 4.320 0.000 0.000 0.207 1095 K C 2.097 178.685 176.600 -0.021 0.000 1.049 1095 K CA 1.282 57.566 56.287 -0.004 0.000 0.933 1095 K CB -0.037 32.459 32.500 -0.007 0.000 0.714 1095 K HN 0.110 nan 8.250 nan 0.000 0.438 1096 E N 0.793 120.983 120.200 -0.017 0.000 2.051 1096 E HA -0.194 4.156 4.350 0.000 0.000 0.192 1096 E C 2.129 178.626 176.600 -0.171 0.000 0.991 1096 E CA 1.121 57.490 56.400 -0.050 0.000 0.799 1096 E CB -0.186 29.561 29.700 0.079 0.000 0.748 1096 E HN 0.337 nan 8.360 nan 0.000 0.449 1097 A N 1.208 123.944 122.820 -0.141 0.000 1.978 1097 A HA -0.270 4.050 4.320 0.000 0.000 0.220 1097 A C 2.089 179.605 177.584 -0.114 0.000 1.170 1097 A CA 1.531 53.446 52.037 -0.203 0.000 0.636 1097 A CB -0.411 18.574 19.000 -0.024 0.000 0.810 1097 A HN 0.209 nan 8.150 nan 0.000 0.448 1098 Q N -0.647 119.119 119.800 -0.058 0.000 2.096 1098 Q HA -0.148 4.192 4.340 0.000 0.000 0.197 1098 Q C 1.864 177.835 176.000 -0.048 0.000 0.964 1098 Q CA 1.396 57.178 55.803 -0.035 0.000 0.838 1098 Q CB -0.053 28.679 28.738 -0.010 0.000 0.906 1098 Q HN 0.803 nan 8.270 nan 0.000 0.444 1099 E N 0.056 120.220 120.200 -0.059 0.000 2.150 1099 E HA -0.172 4.178 4.350 0.000 0.000 0.193 1099 E C 1.475 178.033 176.600 -0.071 0.000 0.985 1099 E CA 0.825 57.191 56.400 -0.055 0.000 0.814 1099 E CB 0.124 29.794 29.700 -0.051 0.000 0.752 1099 E HN 0.435 nan 8.360 nan 0.000 0.466 1100 Q N -0.269 119.464 119.800 -0.112 0.000 2.280 1100 Q HA 0.138 4.478 4.340 0.000 0.000 0.201 1100 Q C 0.634 176.571 176.000 -0.105 0.000 0.890 1100 Q CA 0.257 55.988 55.803 -0.120 0.000 0.947 1100 Q CB 1.002 29.626 28.738 -0.190 0.000 1.081 1100 Q HN 0.295 nan 8.270 nan 0.000 0.502 1101 G N 2.403 111.152 108.800 -0.085 0.000 2.356 1101 G HA2 -0.303 3.657 3.960 0.000 0.000 0.296 1101 G HA3 -0.303 3.657 3.960 0.000 0.000 0.296 1101 G C -0.259 174.602 174.900 -0.065 0.000 1.022 1101 G CA 0.589 45.653 45.100 -0.059 0.000 0.961 1101 G HN 0.186 nan 8.290 nan 0.000 0.510 1102 K N -0.231 120.110 120.400 -0.098 0.000 2.221 1102 K HA 0.465 4.785 4.320 0.000 0.000 0.243 1102 K C -2.568 174.009 176.600 -0.038 0.000 0.968 1102 K CA -2.145 54.090 56.287 -0.088 0.000 0.846 1102 K CB 1.692 34.094 32.500 -0.164 0.000 1.141 1102 K HN -0.075 nan 8.250 nan 0.000 0.434 1103 P HA -0.032 nan 4.420 nan 0.000 0.267 1103 P C 0.534 177.879 177.300 0.076 0.000 1.209 1103 P CA -0.175 62.956 63.100 0.052 0.000 0.763 1103 P CB 0.454 32.206 31.700 0.087 0.000 0.816 1104 L N 4.508 125.800 121.223 0.115 0.000 2.089 1104 L HA -0.239 4.101 4.340 0.000 0.000 0.213 1104 L C 1.997 179.050 176.870 0.304 0.000 1.079 1104 L CA 2.001 56.963 54.840 0.204 0.000 0.758 1104 L CB -0.896 41.304 42.059 0.236 0.000 0.891 1104 L HN 0.479 nan 8.230 nan 0.000 0.433 1105 E N -0.875 119.460 120.200 0.225 0.000 2.072 1105 E HA -0.217 4.133 4.350 0.000 0.000 0.191 1105 E C 2.075 178.630 176.600 -0.076 0.000 0.985 1105 E CA 1.061 57.586 56.400 0.209 0.000 0.801 1105 E CB -0.178 29.677 29.700 0.259 0.000 0.750 1105 E HN 0.623 nan 8.360 nan 0.000 0.452 1106 A N 0.439 123.171 122.820 -0.148 0.000 1.972 1106 A HA -0.209 4.111 4.320 0.000 0.000 0.219 1106 A C 2.031 179.393 177.584 -0.370 0.000 1.169 1106 A CA 1.568 53.290 52.037 -0.525 0.000 0.635 1106 A CB -0.814 18.085 19.000 -0.168 0.000 0.810 1106 A HN 0.484 nan 8.150 nan 0.000 0.446 1107 H N -2.817 116.105 119.070 -0.248 0.000 2.395 1107 H HA -0.162 4.394 4.556 0.000 0.000 0.299 1107 H C 1.971 177.123 175.328 -0.293 0.000 1.070 1107 H CA 1.149 57.063 56.048 -0.223 0.000 1.356 1107 H CB -0.029 29.617 29.762 -0.193 0.000 1.401 1107 H HN 0.711 nan 8.280 nan 0.000 0.524 1108 W N 0.940 122.026 121.300 -0.356 0.000 2.354 1108 W HA -0.180 4.480 4.660 0.000 0.000 0.315 1108 W C 2.963 178.974 176.519 -0.846 0.000 1.206 1108 W CA 1.694 58.766 57.345 -0.456 0.000 1.290 1108 W CB -0.501 28.784 29.460 -0.291 0.000 1.152 1108 W HN 0.232 nan 8.180 nan 0.000 0.489 1109 A N -0.652 121.412 122.820 -1.260 0.000 1.917 1109 A HA -0.348 3.972 4.320 0.000 0.000 0.219 1109 A C 1.777 178.936 177.584 -0.708 0.000 1.182 1109 A CA 2.365 53.321 52.037 -1.802 0.000 0.633 1109 A CB -1.351 16.435 19.000 -2.023 0.000 0.819 1109 A HN 0.481 nan 8.150 nan 0.000 0.448 1110 H N -0.508 118.198 119.070 -0.608 0.000 2.352 1110 H HA -0.097 4.459 4.556 0.000 0.000 0.299 1110 H C 1.977 177.159 175.328 -0.243 0.000 1.097 1110 H CA 2.110 57.947 56.048 -0.353 0.000 1.311 1110 H CB -0.254 29.336 29.762 -0.286 0.000 1.377 1110 H HN 0.322 nan 8.280 nan 0.000 0.504 1111 M N 0.002 119.402 119.600 -0.333 0.000 2.080 1111 M HA -0.126 4.354 4.480 0.000 0.000 0.260 1111 M C 2.624 178.892 176.300 -0.053 0.000 1.068 1111 M CA 1.610 56.725 55.300 -0.308 0.000 1.109 1111 M CB -1.368 31.006 32.600 -0.376 0.000 1.342 1111 M HN 0.386 nan 8.290 nan 0.000 0.405 1112 V N -1.279 118.664 119.914 0.047 0.000 2.871 1112 V HA -0.068 4.052 4.120 0.000 0.000 0.256 1112 V C 2.150 178.337 176.094 0.155 0.000 1.082 1112 V CA 1.016 63.438 62.300 0.204 0.000 1.105 1112 V CB -0.468 31.630 31.823 0.457 0.000 0.713 1112 V HN 0.183 nan 8.190 nan 0.000 0.473 1113 V N 0.825 120.789 119.914 0.083 0.000 2.323 1113 V HA -0.185 3.935 4.120 0.000 0.000 0.244 1113 V C 2.534 178.672 176.094 0.073 0.000 1.041 1113 V CA 2.543 64.897 62.300 0.089 0.000 1.025 1113 V CB -0.900 30.962 31.823 0.066 0.000 0.656 1113 V HN 0.830 nan 8.190 nan 0.000 0.451 1114 H N 0.323 119.376 119.070 -0.027 0.000 2.293 1114 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 1114 H C 2.224 177.540 175.328 -0.021 0.000 1.082 1114 H CA 2.056 58.063 56.048 -0.068 0.000 1.308 1114 H CB -0.537 29.109 29.762 -0.193 0.000 1.375 1114 H HN 0.367 nan 8.280 nan 0.000 0.495 1115 G N -0.672 108.270 108.800 0.238 0.000 2.446 1115 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 1115 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 1115 G C 1.929 176.919 174.900 0.151 0.000 1.168 1115 G CA 1.027 46.269 45.100 0.238 0.000 0.771 1115 G HN 0.460 nan 8.290 nan 0.000 0.551 1116 S N 0.326 116.092 115.700 0.110 0.000 2.383 1116 S HA -0.096 4.374 4.470 0.000 0.000 0.229 1116 S C 2.255 176.860 174.600 0.009 0.000 1.030 1116 S CA 0.876 59.126 58.200 0.084 0.000 1.002 1116 S CB -0.229 63.035 63.200 0.106 0.000 0.829 1116 S HN 0.143 nan 8.310 nan 0.000 0.467 1117 L N 1.415 122.582 121.223 -0.094 0.000 2.046 1117 L HA -0.081 4.259 4.340 0.000 0.000 0.208 1117 L C 2.249 179.082 176.870 -0.061 0.000 1.077 1117 L CA 1.745 56.446 54.840 -0.230 0.000 0.747 1117 L CB -1.578 40.212 42.059 -0.449 0.000 0.896 1117 L HN 0.378 nan 8.230 nan 0.000 0.432 1118 H N -1.213 117.833 119.070 -0.039 0.000 2.387 1118 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 1118 H C 2.170 177.498 175.328 0.000 0.000 1.099 1118 H CA 1.165 57.202 56.048 -0.018 0.000 1.315 1118 H CB 0.014 29.762 29.762 -0.024 0.000 1.380 1118 H HN 0.116 nan 8.280 nan 0.000 0.513 1119 L N 0.418 121.725 121.223 0.140 0.000 2.131 1119 L HA -0.121 4.219 4.340 0.000 0.000 0.210 1119 L C 2.171 179.084 176.870 0.072 0.000 1.092 1119 L CA 1.098 55.999 54.840 0.101 0.000 0.759 1119 L CB -0.619 41.501 42.059 0.103 0.000 0.903 1119 L HN 0.180 nan 8.230 nan 0.000 0.435 1120 L N -1.304 119.953 121.223 0.056 0.000 2.627 1120 L HA 0.235 4.575 4.340 0.000 0.000 0.232 1120 L C 1.382 178.242 176.870 -0.016 0.000 1.150 1120 L CA 0.560 55.411 54.840 0.017 0.000 0.917 1120 L CB -0.436 41.571 42.059 -0.087 0.000 1.104 1120 L HN 0.453 nan 8.230 nan 0.000 0.445 1121 G N -1.713 107.084 108.800 -0.006 0.000 2.176 1121 G HA2 -0.288 3.672 3.960 0.000 0.000 0.232 1121 G HA3 -0.288 3.672 3.960 0.000 0.000 0.232 1121 G C -0.031 174.743 174.900 -0.211 0.000 0.986 1121 G CA -0.551 44.477 45.100 -0.119 0.000 0.643 1121 G HN 0.199 nan 8.290 nan 0.000 0.522 1122 Y N 0.982 121.206 120.300 -0.127 0.000 2.301 1122 Y HA 0.675 5.225 4.550 -0.000 0.000 0.328 1122 Y C 0.680 176.511 175.900 -0.115 0.000 1.242 1122 Y CA -0.354 57.654 58.100 -0.152 0.000 1.323 1122 Y CB 1.098 39.414 38.460 -0.240 0.000 1.266 1122 Y HN 0.120 nan 8.280 nan 0.000 0.527 1123 D N -0.765 119.646 120.400 0.019 0.000 2.626 1123 D HA 0.240 4.880 4.640 0.000 0.000 0.278 1123 D C -1.262 175.015 176.300 -0.037 0.000 1.211 1123 D CA -0.617 53.362 54.000 -0.035 0.000 0.903 1123 D CB 1.283 42.053 40.800 -0.049 0.000 1.408 1123 D HN 0.742 nan 8.370 nan 0.000 0.454 1124 H N -0.513 118.628 119.070 0.117 0.000 2.790 1124 H HA 0.330 4.886 4.556 0.000 0.000 0.232 1124 H C 0.876 176.239 175.328 0.058 0.000 1.313 1124 H CA -0.338 55.751 56.048 0.068 0.000 1.011 1124 H CB -0.807 28.999 29.762 0.073 0.000 2.105 1124 H HN 0.281 nan 8.280 nan 0.000 0.580 1125 I N -2.725 117.877 120.570 0.055 0.000 2.628 1125 I HA 0.198 4.368 4.170 0.000 0.000 0.255 1125 I C 0.149 176.296 176.117 0.049 0.000 1.119 1125 I CA 0.122 61.456 61.300 0.056 0.000 1.448 1125 I CB 0.170 38.169 38.000 -0.001 0.000 1.133 1125 I HN -0.026 nan 8.210 nan 0.000 0.438 1126 E N 2.607 122.827 120.200 0.032 0.000 2.229 1126 E HA 0.069 4.419 4.350 0.000 0.000 0.283 1126 E C -0.137 176.481 176.600 0.030 0.000 1.030 1126 E CA -0.065 56.348 56.400 0.023 0.000 0.836 1126 E CB 1.488 31.193 29.700 0.009 0.000 1.068 1126 E HN 0.246 nan 8.360 nan 0.000 0.401 1127 D N 1.861 122.274 120.400 0.021 0.000 2.149 1127 D HA -0.235 4.405 4.640 0.000 0.000 0.194 1127 D C 1.367 177.676 176.300 0.015 0.000 1.001 1127 D CA 1.840 55.849 54.000 0.015 0.000 0.849 1127 D CB 0.153 40.957 40.800 0.006 0.000 0.939 1127 D HN 0.576 nan 8.370 nan 0.000 0.449 1128 D N 0.395 120.805 120.400 0.016 0.000 2.123 1128 D HA -0.184 4.456 4.640 0.000 0.000 0.200 1128 D C 1.863 178.180 176.300 0.029 0.000 0.976 1128 D CA 0.845 54.856 54.000 0.018 0.000 0.831 1128 D CB -0.598 40.211 40.800 0.014 0.000 0.974 1128 D HN 0.347 nan 8.370 nan 0.000 0.469 1129 E N 1.064 121.281 120.200 0.030 0.000 2.077 1129 E HA -0.146 4.204 4.350 0.000 0.000 0.193 1129 E C 2.163 178.805 176.600 0.071 0.000 0.989 1129 E CA 1.158 57.581 56.400 0.039 0.000 0.800 1129 E CB -0.083 29.629 29.700 0.020 0.000 0.746 1129 E HN 0.311 nan 8.360 nan 0.000 0.452 1130 A N 0.923 123.786 122.820 0.072 0.000 1.898 1130 A HA -0.194 4.126 4.320 0.000 0.000 0.216 1130 A C 2.014 179.620 177.584 0.036 0.000 1.181 1130 A CA 1.639 53.728 52.037 0.087 0.000 0.620 1130 A CB -0.537 18.511 19.000 0.080 0.000 0.819 1130 A HN 0.318 nan 8.150 nan 0.000 0.442 1131 E N 0.471 120.684 120.200 0.022 0.000 2.118 1131 E HA -0.239 4.111 4.350 0.000 0.000 0.195 1131 E C 1.906 178.529 176.600 0.039 0.000 0.992 1131 E CA 1.910 58.317 56.400 0.012 0.000 0.804 1131 E CB -0.287 29.421 29.700 0.013 0.000 0.741 1131 E HN 0.716 nan 8.360 nan 0.000 0.458 1132 E N -0.556 119.684 120.200 0.066 0.000 2.072 1132 E HA -0.184 4.166 4.350 0.000 0.000 0.190 1132 E C 2.128 178.791 176.600 0.105 0.000 0.982 1132 E CA 1.176 57.636 56.400 0.100 0.000 0.803 1132 E CB -0.184 29.596 29.700 0.133 0.000 0.755 1132 E HN 0.430 nan 8.360 nan 0.000 0.453 1133 M N 0.621 120.283 119.600 0.103 0.000 2.099 1133 M HA -0.168 4.312 4.480 0.000 0.000 0.262 1133 M C 1.793 178.112 176.300 0.030 0.000 1.067 1133 M CA 1.700 57.016 55.300 0.027 0.000 1.124 1133 M CB 0.021 32.641 32.600 0.033 0.000 1.353 1133 M HN 0.028 nan 8.290 nan 0.000 0.410 1134 E N 0.401 120.647 120.200 0.077 0.000 2.118 1134 E HA -0.193 4.157 4.350 0.000 0.000 0.195 1134 E C 1.996 178.712 176.600 0.194 0.000 0.992 1134 E CA 1.224 57.741 56.400 0.194 0.000 0.804 1134 E CB -0.288 29.370 29.700 -0.070 0.000 0.741 1134 E HN 0.670 nan 8.360 nan 0.000 0.458 1135 A N 1.386 124.266 122.820 0.101 0.000 1.883 1135 A HA -0.199 4.121 4.320 0.000 0.000 0.217 1135 A C 2.203 179.829 177.584 0.069 0.000 1.186 1135 A CA 1.177 53.265 52.037 0.084 0.000 0.624 1135 A CB -0.708 18.331 19.000 0.065 0.000 0.822 1135 A HN 0.173 nan 8.150 nan 0.000 0.444 1136 L N -0.767 120.482 121.223 0.042 0.000 2.046 1136 L HA -0.214 4.126 4.340 0.000 0.000 0.208 1136 L C 2.715 179.594 176.870 0.015 0.000 1.077 1136 L CA 1.706 56.553 54.840 0.012 0.000 0.747 1136 L CB -0.501 41.507 42.059 -0.084 0.000 0.896 1136 L HN 0.531 nan 8.230 nan 0.000 0.432 1137 E N -0.794 119.427 120.200 0.034 0.000 2.038 1137 E HA -0.217 4.133 4.350 0.000 0.000 0.195 1137 E C 2.002 178.590 176.600 -0.020 0.000 1.000 1137 E CA 1.870 58.293 56.400 0.038 0.000 0.803 1137 E CB -0.237 29.557 29.700 0.156 0.000 0.750 1137 E HN 0.450 nan 8.360 nan 0.000 0.448 1138 T N 1.144 115.706 114.554 0.013 0.000 2.635 1138 T HA -0.265 4.085 4.350 0.000 0.000 0.267 1138 T C 1.839 176.534 174.700 -0.009 0.000 1.040 1138 T CA 1.805 63.891 62.100 -0.022 0.000 1.156 1138 T CB -0.333 68.568 68.868 0.055 0.000 0.863 1138 T HN 0.330 nan 8.240 nan 0.000 0.430 1139 E N 0.594 120.805 120.200 0.018 0.000 2.021 1139 E HA -0.178 4.172 4.350 0.000 0.000 0.200 1139 E C 2.215 178.829 176.600 0.023 0.000 1.015 1139 E CA 1.480 57.892 56.400 0.021 0.000 0.824 1139 E CB -0.196 29.521 29.700 0.028 0.000 0.762 1139 E HN 0.322 nan 8.360 nan 0.000 0.454 1140 I N 0.854 121.443 120.570 0.032 0.000 2.151 1140 I HA -0.308 3.862 4.170 0.000 0.000 0.243 1140 I C 2.612 178.768 176.117 0.066 0.000 1.080 1140 I CA 1.355 62.687 61.300 0.054 0.000 1.339 1140 I CB -1.162 36.878 38.000 0.066 0.000 1.039 1140 I HN 0.377 nan 8.210 nan 0.000 0.409 1141 M N 0.224 119.842 119.600 0.030 0.000 2.117 1141 M HA -0.156 4.324 4.480 0.000 0.000 0.262 1141 M C 2.517 178.872 176.300 0.090 0.000 1.065 1141 M CA 1.639 56.973 55.300 0.056 0.000 1.114 1141 M CB -1.046 31.501 32.600 -0.089 0.000 1.361 1141 M HN 0.236 nan 8.290 nan 0.000 0.408 1142 L N -0.380 120.859 121.223 0.027 0.000 2.056 1142 L HA -0.133 4.207 4.340 0.000 0.000 0.207 1142 L C 2.612 179.484 176.870 0.004 0.000 1.078 1142 L CA 1.061 55.907 54.840 0.010 0.000 0.749 1142 L CB -0.912 41.147 42.059 -0.001 0.000 0.901 1142 L HN 0.252 nan 8.230 nan 0.000 0.433 1143 A N -0.282 122.551 122.820 0.021 0.000 2.125 1143 A HA -0.109 4.211 4.320 0.000 0.000 0.219 1143 A C 2.126 179.721 177.584 0.019 0.000 1.156 1143 A CA 1.247 53.295 52.037 0.019 0.000 0.671 1143 A CB -0.507 18.513 19.000 0.032 0.000 0.794 1143 A HN 0.429 nan 8.150 nan 0.000 0.459 1144 L N -1.905 119.344 121.223 0.044 0.000 2.567 1144 L HA 0.238 4.578 4.340 0.000 0.000 0.225 1144 L C 1.543 178.230 176.870 -0.304 0.000 1.119 1144 L CA 0.566 55.422 54.840 0.025 0.000 0.871 1144 L CB 0.104 42.361 42.059 0.329 0.000 1.036 1144 L HN 0.547 nan 8.230 nan 0.000 0.459 1145 G N -0.938 107.708 108.800 -0.257 0.000 2.130 1145 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 1145 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 1145 G C -0.305 174.334 174.900 -0.436 0.000 0.999 1145 G CA -0.452 44.446 45.100 -0.337 0.000 0.686 1145 G HN 0.193 nan 8.290 nan 0.000 0.515 1146 Y N 0.584 120.873 120.300 -0.018 0.000 2.567 1146 Y HA 0.615 5.165 4.550 -0.000 0.000 0.333 1146 Y C 0.731 176.590 175.900 -0.068 0.000 1.106 1146 Y CA -1.125 56.948 58.100 -0.044 0.000 1.157 1146 Y CB 0.748 39.163 38.460 -0.076 0.000 1.277 1146 Y HN 0.255 nan 8.280 nan 0.000 0.490 1147 E N 0.725 120.980 120.200 0.091 0.000 2.392 1147 E HA -0.002 4.348 4.350 0.000 0.000 0.259 1147 E C -0.941 175.627 176.600 -0.054 0.000 1.108 1147 E CA -0.474 55.929 56.400 0.004 0.000 0.916 1147 E CB 0.769 30.463 29.700 -0.009 0.000 0.989 1147 E HN 0.658 nan 8.360 nan 0.000 0.432 1148 D N 2.572 122.930 120.400 -0.071 0.000 2.382 1148 D HA 0.033 4.673 4.640 0.000 0.000 0.259 1148 D C -1.397 174.773 176.300 -0.217 0.000 1.224 1148 D CA -1.814 52.108 54.000 -0.130 0.000 0.894 1148 D CB 0.894 41.660 40.800 -0.057 0.000 1.127 1148 D HN 0.180 nan 8.370 nan 0.000 0.487 1149 P HA -0.146 nan 4.420 nan 0.000 0.226 1149 P C -0.191 176.859 177.300 -0.417 0.000 1.146 1149 P CA 1.094 63.841 63.100 -0.588 0.000 0.773 1149 P CB 0.043 31.041 31.700 -1.169 0.000 0.772 1150 Y N -1.031 119.218 120.300 -0.086 0.000 2.782 1150 Y HA 0.470 5.020 4.550 -0.000 0.000 0.329 1150 Y C 1.351 177.231 175.900 -0.033 0.000 1.192 1150 Y CA -1.900 56.174 58.100 -0.044 0.000 1.216 1150 Y CB 0.666 39.109 38.460 -0.028 0.000 1.447 1150 Y HN -0.468 nan 8.280 nan 0.000 0.616 1151 I N 0.797 121.474 120.570 0.179 0.000 7.322 1151 I HA -0.238 3.932 4.170 0.000 0.000 0.126 1151 I C -0.612 175.539 176.117 0.056 0.000 1.835 1151 I CA 0.306 61.654 61.300 0.081 0.000 2.047 1151 I CB -1.176 36.859 38.000 0.059 0.000 3.627 1151 I HN 0.606 nan 8.210 nan 0.000 0.172 1152 A N 0.000 122.849 122.820 0.048 0.000 2.254 1152 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1152 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1152 A CB 0.000 19.023 19.000 0.038 0.000 0.831 1152 A HN 0.000 nan 8.150 nan 0.000 0.486