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 2qv1_1_B DATA FIRST_RESID 1027 DATA SEQUENCE APITAYAQQT RGLLGCIITS LTGRDKNQVE GEVQIMSTAT QTFLATCING DATA SEQUENCE VCWTVYHGAG TRTIASPKGP VIQMYTNVDQ DLVGWPAPQG SRSLTPCTCG DATA SEQUENCE SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PISYLKGSSG GPLLCPAGHA DATA SEQUENCE VGLFRAAVCT RGVAKAVDFI PVENLETTMR S 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 1027 A HA 0.000 nan 4.320 nan 0.000 0.244 1027 A C 0.000 177.551 177.584 -0.054 0.000 1.274 1027 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 1027 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 1028 P HA 0.600 nan 4.420 nan 0.000 0.279 1028 P C -0.619 176.623 177.300 -0.097 0.000 1.239 1028 P CA -0.185 62.858 63.100 -0.095 0.000 0.789 1028 P CB 0.669 32.330 31.700 -0.066 0.000 0.933 1029 I N 2.335 122.812 120.570 -0.156 0.000 2.352 1029 I HA 0.215 4.385 4.170 0.000 0.000 0.290 1029 I C 0.780 176.853 176.117 -0.074 0.000 1.036 1029 I CA 0.073 61.299 61.300 -0.123 0.000 1.336 1029 I CB 0.917 38.804 38.000 -0.188 0.000 1.407 1029 I HN 0.492 nan 8.210 nan 0.000 0.497 1030 T N 2.916 117.451 114.554 -0.032 0.000 2.909 1030 T HA 0.866 5.216 4.350 0.000 0.000 0.299 1030 T C -0.774 173.931 174.700 0.008 0.000 1.073 1030 T CA -0.882 61.220 62.100 0.003 0.000 0.999 1030 T CB 2.188 71.073 68.868 0.028 0.000 1.098 1030 T HN 0.665 nan 8.240 nan 0.000 0.477 1031 A N 2.026 124.863 122.820 0.028 0.000 2.422 1031 A HA 0.841 5.161 4.320 0.000 0.000 0.302 1031 A C -1.363 176.264 177.584 0.072 0.000 1.041 1031 A CA -1.078 50.952 52.037 -0.013 0.000 0.708 1031 A CB 1.148 20.137 19.000 -0.019 0.000 1.257 1031 A HN 1.340 nan 8.150 nan 0.000 0.414 1032 Y N -0.565 119.742 120.300 0.012 0.000 2.576 1032 Y HA 0.882 5.433 4.550 0.000 0.000 0.346 1032 Y C -0.248 175.658 175.900 0.010 0.000 1.018 1032 Y CA -1.269 56.838 58.100 0.012 0.000 1.050 1032 Y CB 1.335 39.799 38.460 0.007 0.000 1.280 1032 Y HN 1.039 nan 8.280 nan 0.000 0.474 1033 A N 2.175 125.143 122.820 0.247 0.000 2.355 1033 A HA 0.772 5.092 4.320 0.000 0.000 0.324 1033 A C -1.290 176.410 177.584 0.193 0.000 1.117 1033 A CA -0.941 51.177 52.037 0.134 0.000 0.785 1033 A CB 1.508 20.553 19.000 0.075 0.000 1.254 1033 A HN 0.825 nan 8.150 nan 0.000 0.453 1034 Q N 0.784 120.660 119.800 0.127 0.000 2.323 1034 Q HA 0.371 4.712 4.340 0.000 0.000 0.271 1034 Q C -1.006 175.020 176.000 0.044 0.000 1.048 1034 Q CA -0.486 55.377 55.803 0.100 0.000 0.792 1034 Q CB 2.613 31.427 28.738 0.127 0.000 1.280 1034 Q HN 0.826 nan 8.270 nan 0.000 0.441 1035 Q N 0.857 120.674 119.800 0.029 0.000 2.261 1035 Q HA 0.222 4.562 4.340 0.000 0.000 0.252 1035 Q C 0.191 176.192 176.000 0.001 0.000 0.915 1035 Q CA 0.241 56.049 55.803 0.008 0.000 0.915 1035 Q CB 0.878 29.620 28.738 0.007 0.000 1.204 1035 Q HN 0.847 nan 8.270 nan 0.000 0.421 1036 T N 0.563 115.110 114.554 -0.013 0.000 2.959 1036 T HA 0.235 4.585 4.350 0.000 0.000 0.254 1036 T C 0.173 174.859 174.700 -0.022 0.000 1.003 1036 T CA -0.333 61.758 62.100 -0.016 0.000 0.950 1036 T CB 0.209 69.063 68.868 -0.023 0.000 1.090 1036 T HN 0.725 nan 8.240 nan 0.000 0.503 1037 R N -0.197 120.287 120.500 -0.027 0.000 2.664 1037 R HA 0.657 4.997 4.340 0.000 0.000 0.266 1037 R C -0.507 175.777 176.300 -0.026 0.000 1.046 1037 R CA -0.944 55.140 56.100 -0.027 0.000 0.885 1037 R CB 0.611 30.890 30.300 -0.035 0.000 1.254 1037 R HN 0.077 nan 8.270 nan 0.000 0.465 1038 G N 0.705 109.492 108.800 -0.021 0.000 2.557 1038 G HA2 0.374 4.334 3.960 0.000 0.000 0.302 1038 G HA3 0.374 4.334 3.960 0.000 0.000 0.302 1038 G C 1.144 176.032 174.900 -0.020 0.000 1.311 1038 G CA -0.896 44.193 45.100 -0.018 0.000 1.030 1038 G HN 0.654 nan 8.290 nan 0.000 0.509 1039 L N -1.569 119.645 121.223 -0.015 0.000 2.083 1039 L HA 0.046 4.386 4.340 0.000 0.000 0.209 1039 L C 2.413 179.274 176.870 -0.015 0.000 1.083 1039 L CA 0.919 55.750 54.840 -0.014 0.000 0.752 1039 L CB -0.814 41.241 42.059 -0.007 0.000 0.899 1039 L HN 0.374 nan 8.230 nan 0.000 0.433 1040 L N 1.811 123.027 121.223 -0.013 0.000 2.072 1040 L HA 0.099 4.439 4.340 0.000 0.000 0.205 1040 L C 2.484 179.344 176.870 -0.017 0.000 1.079 1040 L CA 1.966 56.799 54.840 -0.012 0.000 0.752 1040 L CB -1.250 40.803 42.059 -0.010 0.000 0.906 1040 L HN 0.251 nan 8.230 nan 0.000 0.436 1041 G N -1.509 107.279 108.800 -0.020 0.000 2.422 1041 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 1041 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 1041 G C 1.835 176.716 174.900 -0.032 0.000 1.140 1041 G CA 0.853 45.939 45.100 -0.025 0.000 0.775 1041 G HN 0.559 nan 8.290 nan 0.000 0.545 1042 C N 0.528 119.808 119.300 -0.034 0.000 2.442 1042 C HA 0.008 4.468 4.460 0.000 0.000 0.279 1042 C C 2.848 177.816 174.990 -0.037 0.000 1.237 1042 C CA 1.025 60.017 59.018 -0.043 0.000 1.722 1042 C CB -1.097 26.617 27.740 -0.045 0.000 2.056 1042 C HN 0.460 nan 8.230 nan 0.000 0.469 1043 I N 0.945 121.500 120.570 -0.026 0.000 2.151 1043 I HA -0.232 3.938 4.170 0.000 0.000 0.243 1043 I C 2.453 178.558 176.117 -0.020 0.000 1.080 1043 I CA 2.080 63.369 61.300 -0.019 0.000 1.339 1043 I CB -0.454 37.539 38.000 -0.012 0.000 1.039 1043 I HN 0.389 nan 8.210 nan 0.000 0.409 1044 I N 0.121 120.679 120.570 -0.021 0.000 2.252 1044 I HA -0.251 3.919 4.170 0.000 0.000 0.245 1044 I C 2.472 178.573 176.117 -0.027 0.000 1.102 1044 I CA 1.560 62.848 61.300 -0.021 0.000 1.385 1044 I CB -0.608 37.380 38.000 -0.019 0.000 1.064 1044 I HN 0.242 nan 8.210 nan 0.000 0.414 1045 T N -0.478 114.056 114.554 -0.034 0.000 2.867 1045 T HA -0.151 4.199 4.350 0.000 0.000 0.268 1045 T C 2.086 176.757 174.700 -0.048 0.000 1.057 1045 T CA 1.503 63.576 62.100 -0.044 0.000 1.136 1045 T CB -0.149 68.686 68.868 -0.055 0.000 0.874 1045 T HN 0.286 nan 8.240 nan 0.000 0.466 1046 S N 1.078 116.752 115.700 -0.044 0.000 2.351 1046 S HA -0.042 4.428 4.470 0.000 0.000 0.220 1046 S C 1.981 176.564 174.600 -0.028 0.000 1.035 1046 S CA 1.066 59.243 58.200 -0.039 0.000 1.031 1046 S CB -0.491 62.693 63.200 -0.027 0.000 0.928 1046 S HN 0.435 nan 8.310 nan 0.000 0.433 1047 L N 0.928 122.139 121.223 -0.021 0.000 2.141 1047 L HA -0.051 4.289 4.340 0.000 0.000 0.209 1047 L C 2.804 179.664 176.870 -0.017 0.000 1.094 1047 L CA 1.711 56.542 54.840 -0.014 0.000 0.763 1047 L CB -1.255 40.798 42.059 -0.010 0.000 0.908 1047 L HN 0.550 nan 8.230 nan 0.000 0.437 1048 T N -3.813 110.727 114.554 -0.023 0.000 3.054 1048 T HA 0.108 4.458 4.350 0.000 0.000 0.259 1048 T C 1.590 176.272 174.700 -0.030 0.000 1.092 1048 T CA 0.545 62.631 62.100 -0.023 0.000 1.121 1048 T CB 0.127 68.980 68.868 -0.024 0.000 0.912 1048 T HN 0.442 nan 8.240 nan 0.000 0.489 1049 G N 1.751 110.527 108.800 -0.039 0.000 2.187 1049 G HA2 -0.334 3.626 3.960 0.000 0.000 0.261 1049 G HA3 -0.334 3.626 3.960 0.000 0.000 0.261 1049 G C 0.097 174.962 174.900 -0.058 0.000 1.000 1049 G CA 0.406 45.475 45.100 -0.053 0.000 0.718 1049 G HN 0.864 nan 8.290 nan 0.000 0.519 1050 R N 0.339 120.808 120.500 -0.051 0.000 2.288 1050 R HA 0.513 4.853 4.340 0.000 0.000 0.326 1050 R C -1.626 174.642 176.300 -0.054 0.000 0.959 1050 R CA -0.717 55.353 56.100 -0.049 0.000 0.834 1050 R CB 0.861 31.139 30.300 -0.037 0.000 1.157 1050 R HN 0.078 nan 8.270 nan 0.000 0.470 1051 D N 3.328 123.690 120.400 -0.063 0.000 2.481 1051 D HA 0.209 4.849 4.640 0.000 0.000 0.246 1051 D C -0.217 176.051 176.300 -0.054 0.000 1.109 1051 D CA -0.453 53.508 54.000 -0.064 0.000 0.845 1051 D CB 1.510 42.259 40.800 -0.086 0.000 1.160 1051 D HN 0.389 nan 8.370 nan 0.000 0.534 1052 K N 2.146 122.520 120.400 -0.044 0.000 2.353 1052 K HA 0.144 4.464 4.320 0.000 0.000 0.195 1052 K C 0.073 176.653 176.600 -0.033 0.000 1.031 1052 K CA -0.316 55.950 56.287 -0.036 0.000 1.079 1052 K CB 0.098 32.581 32.500 -0.029 0.000 0.857 1052 K HN 0.349 nan 8.250 nan 0.000 0.535 1053 N N 2.575 121.253 118.700 -0.037 0.000 2.395 1053 N HA -0.060 4.680 4.740 0.000 0.000 0.246 1053 N C 0.434 175.925 175.510 -0.031 0.000 1.246 1053 N CA 0.400 53.431 53.050 -0.032 0.000 0.879 1053 N CB 0.219 38.684 38.487 -0.037 0.000 1.098 1053 N HN 0.226 nan 8.380 nan 0.000 0.444 1054 Q N 0.388 120.174 119.800 -0.022 0.000 2.352 1054 Q HA 0.401 4.742 4.340 0.000 0.000 0.260 1054 Q C -0.260 175.728 176.000 -0.020 0.000 0.976 1054 Q CA -0.417 55.376 55.803 -0.018 0.000 0.881 1054 Q CB 0.417 29.149 28.738 -0.010 0.000 1.235 1054 Q HN 0.482 nan 8.270 nan 0.000 0.419 1055 V N 2.687 122.589 119.914 -0.020 0.000 2.459 1055 V HA 0.541 4.661 4.120 0.000 0.000 0.295 1055 V C -0.295 175.792 176.094 -0.011 0.000 1.029 1055 V CA -0.491 61.796 62.300 -0.022 0.000 0.874 1055 V CB 1.419 33.224 31.823 -0.030 0.000 0.985 1055 V HN 1.044 nan 8.190 nan 0.000 0.438 1056 E N 2.103 122.299 120.200 -0.008 0.000 2.393 1056 E HA 0.781 5.131 4.350 0.000 0.000 0.273 1056 E C -0.116 176.475 176.600 -0.016 0.000 0.918 1056 E CA -0.384 56.014 56.400 -0.003 0.000 0.773 1056 E CB 2.484 32.193 29.700 0.014 0.000 1.275 1056 E HN 1.092 nan 8.360 nan 0.000 0.451 1057 G N 1.008 109.795 108.800 -0.023 0.000 2.555 1057 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 1057 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 1057 G C -0.230 174.652 174.900 -0.030 0.000 1.275 1057 G CA -0.513 44.559 45.100 -0.048 0.000 0.871 1057 G HN 0.521 nan 8.290 nan 0.000 0.603 1058 E N -1.452 118.726 120.200 -0.037 0.000 2.276 1058 E HA 0.345 4.695 4.350 0.000 0.000 0.193 1058 E C 0.967 177.575 176.600 0.014 0.000 0.983 1058 E CA 0.804 57.200 56.400 -0.008 0.000 0.861 1058 E CB 0.788 30.478 29.700 -0.016 0.000 0.817 1058 E HN 0.531 nan 8.360 nan 0.000 0.485 1059 V N 2.078 121.988 119.914 -0.006 0.000 2.487 1059 V HA 0.288 4.408 4.120 0.000 0.000 0.298 1059 V C -0.708 175.385 176.094 -0.002 0.000 1.028 1059 V CA -0.962 61.347 62.300 0.015 0.000 0.860 1059 V CB 1.770 33.598 31.823 0.009 0.000 0.991 1059 V HN 0.005 nan 8.190 nan 0.000 0.427 1060 Q N 4.103 123.912 119.800 0.015 0.000 2.293 1060 Q HA 0.574 4.914 4.340 0.000 0.000 0.261 1060 Q C -0.548 175.428 176.000 -0.039 0.000 0.960 1060 Q CA -0.466 55.325 55.803 -0.019 0.000 0.882 1060 Q CB 2.631 31.354 28.738 -0.025 0.000 1.275 1060 Q HN 0.653 nan 8.270 nan 0.000 0.445 1061 I N 3.340 123.867 120.570 -0.071 0.000 2.396 1061 I HA 0.215 4.385 4.170 0.000 0.000 0.289 1061 I C 0.064 176.066 176.117 -0.191 0.000 1.056 1061 I CA -0.092 61.143 61.300 -0.109 0.000 1.365 1061 I CB 0.344 38.291 38.000 -0.089 0.000 1.407 1061 I HN 0.278 nan 8.210 nan 0.000 0.509 1062 M N 5.079 124.479 119.600 -0.334 0.000 2.456 1062 M HA 0.403 4.883 4.480 0.000 0.000 0.324 1062 M C -0.450 175.445 176.300 -0.676 0.000 1.124 1062 M CA -0.395 54.577 55.300 -0.546 0.000 0.959 1062 M CB 1.663 33.780 32.600 -0.805 0.000 1.692 1062 M HN 0.434 nan 8.290 nan 0.000 0.444 1063 S N 1.068 116.495 115.700 -0.455 0.000 2.547 1063 S HA 0.767 5.237 4.470 0.000 0.000 0.281 1063 S C -0.296 174.210 174.600 -0.157 0.000 1.118 1063 S CA -0.452 57.571 58.200 -0.295 0.000 0.947 1063 S CB 1.413 64.520 63.200 -0.155 0.000 1.053 1063 S HN 0.825 nan 8.310 nan 0.000 0.482 1064 T N 1.115 115.663 114.554 -0.011 0.000 2.910 1064 T HA 0.721 5.072 4.350 0.000 0.000 0.279 1064 T C 1.622 176.346 174.700 0.041 0.000 0.989 1064 T CA -0.147 61.989 62.100 0.060 0.000 0.968 1064 T CB 0.672 69.639 68.868 0.165 0.000 1.135 1064 T HN 0.683 nan 8.240 nan 0.000 0.562 1065 A N 0.717 123.560 122.820 0.039 0.000 1.917 1065 A HA -0.094 4.226 4.320 0.000 0.000 0.219 1065 A C 2.484 180.094 177.584 0.042 0.000 1.182 1065 A CA 2.803 54.858 52.037 0.030 0.000 0.633 1065 A CB -1.800 17.216 19.000 0.027 0.000 0.819 1065 A HN 1.143 nan 8.150 nan 0.000 0.448 1066 T N -3.320 111.272 114.554 0.063 0.000 3.037 1066 T HA 0.284 4.634 4.350 0.000 0.000 0.252 1066 T C 0.582 175.337 174.700 0.091 0.000 1.073 1066 T CA 0.638 62.778 62.100 0.067 0.000 1.091 1066 T CB -0.139 68.766 68.868 0.061 0.000 0.935 1066 T HN 0.808 nan 8.240 nan 0.000 0.488 1067 Q N -0.661 119.219 119.800 0.133 0.000 2.738 1067 Q HA 0.563 4.903 4.340 0.000 0.000 0.301 1067 Q C -1.630 174.498 176.000 0.213 0.000 0.901 1067 Q CA -1.108 54.802 55.803 0.178 0.000 0.756 1067 Q CB 1.363 30.227 28.738 0.211 0.000 1.463 1067 Q HN 0.031 nan 8.270 nan 0.000 0.432 1068 T N 0.312 114.995 114.554 0.216 0.000 2.893 1068 T HA 0.829 5.179 4.350 0.000 0.000 0.293 1068 T C -1.522 173.301 174.700 0.205 0.000 1.027 1068 T CA -0.352 61.774 62.100 0.044 0.000 0.988 1068 T CB 0.933 69.787 68.868 -0.022 0.000 1.043 1068 T HN 0.569 nan 8.240 nan 0.000 0.461 1069 F N 1.721 121.690 119.950 0.031 0.000 3.090 1069 F HA 0.769 5.296 4.527 0.000 0.000 0.324 1069 F C -2.086 173.743 175.800 0.048 0.000 1.189 1069 F CA -1.540 56.487 58.000 0.044 0.000 0.907 1069 F CB 0.934 39.951 39.000 0.027 0.000 1.445 1069 F HN 0.439 nan 8.300 nan 0.000 0.500 1070 L N 1.339 122.744 121.223 0.304 0.000 2.333 1070 L HA 0.901 5.241 4.340 0.000 0.000 0.269 1070 L C -0.622 176.417 176.870 0.281 0.000 1.010 1070 L CA -1.220 53.731 54.840 0.186 0.000 0.818 1070 L CB 1.917 44.077 42.059 0.167 0.000 1.306 1070 L HN 0.940 nan 8.230 nan 0.000 0.430 1071 A N 0.913 123.857 122.820 0.206 0.000 2.371 1071 A HA 0.817 5.137 4.320 0.000 0.000 0.311 1071 A C -0.724 176.982 177.584 0.203 0.000 1.068 1071 A CA -0.430 51.767 52.037 0.267 0.000 0.744 1071 A CB 1.656 20.838 19.000 0.304 0.000 1.239 1071 A HN 0.598 nan 8.150 nan 0.000 0.435 1072 T N 1.343 116.042 114.554 0.241 0.000 2.792 1072 T HA 0.402 4.752 4.350 0.000 0.000 0.280 1072 T C -0.478 174.369 174.700 0.246 0.000 0.990 1072 T CA -0.209 62.009 62.100 0.197 0.000 0.960 1072 T CB 0.681 69.651 68.868 0.172 0.000 0.939 1072 T HN 0.680 nan 8.240 nan 0.000 0.439 1073 C N 4.582 123.987 119.300 0.176 0.000 2.394 1073 C HA 0.585 5.045 4.460 0.000 0.000 0.362 1073 C C 0.309 175.411 174.990 0.186 0.000 1.268 1073 C CA -0.788 58.339 59.018 0.182 0.000 1.828 1073 C CB -1.663 26.141 27.740 0.106 0.000 2.442 1073 C HN 0.725 nan 8.230 nan 0.000 0.549 1074 I N 4.035 124.773 120.570 0.281 0.000 2.499 1074 I HA 0.300 4.470 4.170 0.000 0.000 0.288 1074 I C -0.308 175.945 176.117 0.226 0.000 1.048 1074 I CA -0.379 61.051 61.300 0.218 0.000 1.062 1074 I CB 1.461 39.581 38.000 0.200 0.000 1.238 1074 I HN 0.593 nan 8.210 nan 0.000 0.426 1075 N N 4.716 123.493 118.700 0.129 0.000 2.716 1075 N HA -0.206 4.534 4.740 0.000 0.000 0.250 1075 N C 0.861 176.445 175.510 0.122 0.000 1.033 1075 N CA 1.549 54.667 53.050 0.113 0.000 0.727 1075 N CB -0.857 37.703 38.487 0.122 0.000 0.950 1075 N HN 1.191 nan 8.380 nan 0.000 0.541 1076 G N -3.475 105.386 108.800 0.102 0.000 2.176 1076 G HA2 -0.278 3.682 3.960 0.000 0.000 0.253 1076 G HA3 -0.278 3.682 3.960 0.000 0.000 0.253 1076 G C -0.065 174.876 174.900 0.069 0.000 0.979 1076 G CA 0.281 45.427 45.100 0.077 0.000 0.641 1076 G HN 0.526 nan 8.290 nan 0.000 0.530 1077 V N 0.333 120.297 119.914 0.084 0.000 2.555 1077 V HA 0.594 4.714 4.120 0.000 0.000 0.302 1077 V C 0.562 176.618 176.094 -0.063 0.000 1.038 1077 V CA -0.461 61.800 62.300 -0.065 0.000 0.887 1077 V CB 1.844 33.506 31.823 -0.269 0.000 0.991 1077 V HN 0.601 nan 8.190 nan 0.000 0.434 1078 C N 6.316 125.585 119.300 -0.052 0.000 2.225 1078 C HA 0.580 5.040 4.460 0.000 0.000 0.328 1078 C C -0.490 174.573 174.990 0.121 0.000 1.187 1078 C CA -0.888 58.204 59.018 0.124 0.000 1.665 1078 C CB -1.373 26.498 27.740 0.218 0.000 2.253 1078 C HN 0.824 nan 8.230 nan 0.000 0.497 1079 W N 4.165 125.575 121.300 0.183 0.000 2.512 1079 W HA 0.642 5.302 4.660 0.000 0.000 0.335 1079 W C 0.671 177.275 176.519 0.142 0.000 1.088 1079 W CA -0.071 57.340 57.345 0.109 0.000 1.236 1079 W CB 1.661 31.158 29.460 0.061 0.000 1.307 1079 W HN 0.675 nan 8.180 nan 0.000 0.567 1080 T N -0.064 114.697 114.554 0.346 0.000 2.665 1080 T HA 0.455 4.805 4.350 0.000 0.000 0.303 1080 T C -1.214 173.537 174.700 0.085 0.000 1.334 1080 T CA -0.739 61.514 62.100 0.255 0.000 1.011 1080 T CB 0.341 69.448 68.868 0.400 0.000 1.573 1080 T HN 0.434 nan 8.240 nan 0.000 0.492 1081 V N 2.111 121.975 119.914 -0.084 0.000 2.649 1081 V HA 0.444 4.564 4.120 0.000 0.000 0.292 1081 V C 1.061 176.968 176.094 -0.312 0.000 1.055 1081 V CA -0.319 61.833 62.300 -0.248 0.000 1.023 1081 V CB 0.526 31.980 31.823 -0.614 0.000 0.992 1081 V HN 0.924 nan 8.190 nan 0.000 0.480 1082 Y N 4.065 124.229 120.300 -0.225 0.000 2.293 1082 Y HA -0.172 4.378 4.550 0.000 0.000 0.291 1082 Y C 2.437 178.231 175.900 -0.177 0.000 1.137 1082 Y CA 2.230 60.230 58.100 -0.167 0.000 1.202 1082 Y CB -0.217 38.201 38.460 -0.070 0.000 0.990 1082 Y HN 0.920 nan 8.280 nan 0.000 0.537 1083 H N -2.459 116.565 119.070 -0.077 0.000 2.563 1083 H HA 0.125 4.681 4.556 0.000 0.000 0.272 1083 H C 1.706 176.848 175.328 -0.311 0.000 1.005 1083 H CA 0.908 56.872 56.048 -0.140 0.000 1.171 1083 H CB -0.207 29.517 29.762 -0.064 0.000 1.351 1083 H HN 0.468 nan 8.280 nan 0.000 0.602 1084 G N 0.250 108.598 108.800 -0.753 0.000 2.742 1084 G HA2 0.192 4.152 3.960 0.000 0.000 0.204 1084 G HA3 0.192 4.152 3.960 0.000 0.000 0.204 1084 G C 1.662 176.059 174.900 -0.839 0.000 1.126 1084 G CA 0.395 44.847 45.100 -1.079 0.000 0.829 1084 G HN 0.487 nan 8.290 nan 0.000 0.574 1085 A N -0.038 122.392 122.820 -0.651 0.000 2.147 1085 A HA 0.524 4.844 4.320 0.000 0.000 0.211 1085 A C 1.946 179.406 177.584 -0.207 0.000 1.160 1085 A CA 1.398 53.358 52.037 -0.129 0.000 0.781 1085 A CB -0.634 18.471 19.000 0.175 0.000 0.842 1085 A HN 1.572 nan 8.150 nan 0.000 0.475 1086 G N 0.089 108.533 108.800 -0.593 0.000 2.652 1086 G HA2 -0.415 3.545 3.960 0.000 0.000 0.318 1086 G HA3 -0.415 3.545 3.960 0.000 0.000 0.318 1086 G C 1.013 175.676 174.900 -0.395 0.000 1.295 1086 G CA 1.939 46.546 45.100 -0.821 0.000 0.999 1086 G HN 1.351 nan 8.290 nan 0.000 0.548 1087 T N -1.014 113.477 114.554 -0.105 0.000 3.163 1087 T HA 0.425 4.775 4.350 0.000 0.000 0.252 1087 T C 0.993 175.745 174.700 0.088 0.000 1.056 1087 T CA 0.531 62.659 62.100 0.046 0.000 0.947 1087 T CB -0.022 68.901 68.868 0.092 0.000 1.016 1087 T HN 0.713 nan 8.240 nan 0.000 0.554 1088 R N 2.788 123.358 120.500 0.116 0.000 2.623 1088 R HA 0.321 4.661 4.340 0.000 0.000 0.271 1088 R C 0.789 177.295 176.300 0.343 0.000 1.043 1088 R CA -0.005 56.207 56.100 0.186 0.000 1.083 1088 R CB 0.220 30.625 30.300 0.176 0.000 0.974 1088 R HN 0.484 nan 8.270 nan 0.000 0.436 1089 T N -0.003 114.689 114.554 0.230 0.000 2.795 1089 T HA 0.191 4.541 4.350 0.000 0.000 0.314 1089 T C 0.587 175.294 174.700 0.012 0.000 1.069 1089 T CA -0.630 61.600 62.100 0.216 0.000 1.071 1089 T CB 0.749 69.661 68.868 0.073 0.000 0.988 1089 T HN 0.501 nan 8.240 nan 0.000 0.543 1090 I N 1.010 121.357 120.570 -0.373 0.000 2.428 1090 I HA 0.570 4.740 4.170 0.000 0.000 0.296 1090 I C 0.378 176.282 176.117 -0.355 0.000 0.985 1090 I CA -1.053 59.827 61.300 -0.701 0.000 1.260 1090 I CB 1.061 38.225 38.000 -1.394 0.000 1.389 1090 I HN 0.963 nan 8.210 nan 0.000 0.484 1091 A N 5.659 128.308 122.820 -0.285 0.000 2.409 1091 A HA 0.558 4.878 4.320 0.000 0.000 0.262 1091 A C -0.123 177.354 177.584 -0.178 0.000 1.113 1091 A CA 0.125 52.054 52.037 -0.180 0.000 0.790 1091 A CB 0.191 19.106 19.000 -0.141 0.000 1.046 1091 A HN 0.785 nan 8.150 nan 0.000 0.496 1092 S N 1.894 117.517 115.700 -0.128 0.000 2.697 1092 S HA 0.721 5.191 4.470 0.000 0.000 0.289 1092 S C -2.579 171.977 174.600 -0.073 0.000 1.149 1092 S CA -1.186 56.950 58.200 -0.108 0.000 0.850 1092 S CB 1.409 64.547 63.200 -0.104 0.000 1.151 1092 S HN 0.209 nan 8.310 nan 0.000 0.491 1093 P HA 0.012 nan 4.420 nan 0.000 0.221 1093 P C 0.440 177.717 177.300 -0.038 0.000 1.145 1093 P CA 1.223 64.296 63.100 -0.045 0.000 0.795 1093 P CB -0.009 31.668 31.700 -0.038 0.000 0.775 1094 K N -1.378 118.998 120.400 -0.039 0.000 2.372 1094 K HA 0.394 4.714 4.320 0.000 0.000 0.200 1094 K C 0.837 177.418 176.600 -0.032 0.000 1.022 1094 K CA 0.291 56.560 56.287 -0.031 0.000 1.125 1094 K CB 0.497 32.981 32.500 -0.027 0.000 0.855 1094 K HN 0.138 nan 8.250 nan 0.000 0.524 1095 G N 2.572 111.348 108.800 -0.040 0.000 2.434 1095 G HA2 -0.139 3.822 3.960 0.000 0.000 0.671 1095 G HA3 -0.139 3.822 3.960 0.000 0.000 0.671 1095 G C -3.146 171.725 174.900 -0.050 0.000 1.280 1095 G CA -1.246 43.830 45.100 -0.039 0.000 0.975 1095 G HN -0.142 nan 8.290 nan 0.000 0.510 1096 P HA 0.454 nan 4.420 nan 0.000 0.271 1096 P C -0.232 177.048 177.300 -0.034 0.000 1.216 1096 P CA -0.019 63.050 63.100 -0.051 0.000 0.776 1096 P CB 1.436 33.120 31.700 -0.027 0.000 0.881 1097 V N 5.054 124.940 119.914 -0.047 0.000 2.581 1097 V HA 0.345 4.465 4.120 0.000 0.000 0.303 1097 V C 0.779 176.938 176.094 0.109 0.000 1.041 1097 V CA -0.878 61.424 62.300 0.004 0.000 0.907 1097 V CB 1.739 33.549 31.823 -0.023 0.000 0.994 1097 V HN 0.413 nan 8.190 nan 0.000 0.442 1098 I N 3.096 123.737 120.570 0.119 0.000 2.532 1098 I HA 0.237 4.407 4.170 0.000 0.000 0.292 1098 I C 0.660 176.889 176.117 0.187 0.000 1.014 1098 I CA -0.381 61.008 61.300 0.147 0.000 1.340 1098 I CB 0.989 39.021 38.000 0.054 0.000 1.422 1098 I HN 0.637 nan 8.210 nan 0.000 0.528 1099 Q N 4.878 124.747 119.800 0.115 0.000 2.315 1099 Q HA 0.003 4.343 4.340 0.000 0.000 0.289 1099 Q C 0.587 176.451 176.000 -0.226 0.000 1.044 1099 Q CA 0.462 56.149 55.803 -0.193 0.000 0.920 1099 Q CB 0.796 29.344 28.738 -0.317 0.000 1.214 1099 Q HN 0.646 nan 8.270 nan 0.000 0.392 1100 M N 1.236 120.607 119.600 -0.381 0.000 2.334 1100 M HA 0.002 4.482 4.480 0.000 0.000 0.266 1100 M C -0.423 175.382 176.300 -0.825 0.000 1.082 1100 M CA 1.244 56.159 55.300 -0.642 0.000 1.141 1100 M CB 0.500 32.564 32.600 -0.893 0.000 1.380 1100 M HN 0.519 nan 8.290 nan 0.000 0.440 1101 Y N -1.035 119.114 120.300 -0.251 0.000 2.457 1101 Y HA 0.404 4.954 4.550 0.000 0.000 0.343 1101 Y C -0.651 175.167 175.900 -0.136 0.000 0.994 1101 Y CA -1.138 56.870 58.100 -0.155 0.000 1.031 1101 Y CB 1.876 40.253 38.460 -0.138 0.000 1.246 1101 Y HN -0.253 nan 8.280 nan 0.000 0.449 1102 T N 2.269 116.885 114.554 0.103 0.000 3.011 1102 T HA 0.269 4.619 4.350 0.000 0.000 0.303 1102 T C -1.412 173.317 174.700 0.048 0.000 0.997 1102 T CA -0.945 61.194 62.100 0.066 0.000 1.007 1102 T CB 0.962 69.856 68.868 0.042 0.000 1.017 1102 T HN 0.504 nan 8.240 nan 0.000 0.443 1103 N N 2.880 121.593 118.700 0.022 0.000 2.648 1103 N HA 0.246 4.986 4.740 0.000 0.000 0.261 1103 N C 0.884 176.296 175.510 -0.164 0.000 1.138 1103 N CA -0.574 52.448 53.050 -0.048 0.000 0.804 1103 N CB 0.811 39.302 38.487 0.007 0.000 1.237 1103 N HN 0.260 nan 8.380 nan 0.000 0.532 1104 V N 1.632 121.337 119.914 -0.348 0.000 2.380 1104 V HA -0.237 3.883 4.120 0.000 0.000 0.251 1104 V C 1.465 177.397 176.094 -0.269 0.000 1.063 1104 V CA 1.835 63.795 62.300 -0.566 0.000 1.055 1104 V CB -0.301 31.163 31.823 -0.599 0.000 0.657 1104 V HN 0.571 nan 8.190 nan 0.000 0.455 1105 D N -0.367 119.932 120.400 -0.169 0.000 2.084 1105 D HA -0.188 4.452 4.640 0.000 0.000 0.194 1105 D C 2.270 178.523 176.300 -0.079 0.000 0.990 1105 D CA 1.354 55.291 54.000 -0.105 0.000 0.826 1105 D CB -0.233 40.519 40.800 -0.081 0.000 0.971 1105 D HN 0.375 nan 8.370 nan 0.000 0.453 1106 Q N 0.116 119.874 119.800 -0.070 0.000 2.297 1106 Q HA -0.060 4.280 4.340 0.000 0.000 0.204 1106 Q C -0.262 175.723 176.000 -0.025 0.000 0.962 1106 Q CA 0.714 56.486 55.803 -0.052 0.000 0.879 1106 Q CB 0.027 28.734 28.738 -0.052 0.000 0.947 1106 Q HN 0.119 nan 8.270 nan 0.000 0.462 1107 D N -1.501 118.891 120.400 -0.014 0.000 2.809 1107 D HA -0.172 4.468 4.640 0.000 0.000 0.234 1107 D C -1.448 174.903 176.300 0.084 0.000 1.111 1107 D CA 0.393 54.433 54.000 0.067 0.000 0.726 1107 D CB -1.160 39.696 40.800 0.093 0.000 1.089 1107 D HN 0.247 nan 8.370 nan 0.000 0.436 1108 L N -0.336 120.939 121.223 0.087 0.000 2.362 1108 L HA 0.801 5.141 4.340 0.000 0.000 0.271 1108 L C -0.001 176.982 176.870 0.189 0.000 1.002 1108 L CA -1.015 53.911 54.840 0.144 0.000 0.818 1108 L CB 2.255 44.390 42.059 0.128 0.000 1.298 1108 L HN -0.138 nan 8.230 nan 0.000 0.420 1109 V N 0.905 120.918 119.914 0.165 0.000 2.925 1109 V HA 0.873 4.993 4.120 0.000 0.000 0.311 1109 V C -0.307 175.646 176.094 -0.235 0.000 1.104 1109 V CA -0.451 61.803 62.300 -0.078 0.000 0.954 1109 V CB 2.319 33.967 31.823 -0.291 0.000 1.022 1109 V HN 0.843 nan 8.190 nan 0.000 0.427 1110 G N 2.615 111.074 108.800 -0.568 0.000 2.731 1110 G HA2 0.632 4.592 3.960 0.000 0.000 0.298 1110 G HA3 0.632 4.592 3.960 0.000 0.000 0.298 1110 G C -1.687 172.804 174.900 -0.683 0.000 1.424 1110 G CA -0.414 44.228 45.100 -0.763 0.000 1.029 1110 G HN 0.488 nan 8.290 nan 0.000 0.518 1111 W N 0.738 121.896 121.300 -0.237 0.000 2.736 1111 W HA 0.441 5.101 4.660 0.000 0.000 0.355 1111 W C -2.287 174.119 176.519 -0.188 0.000 1.102 1111 W CA -2.113 55.124 57.345 -0.181 0.000 1.164 1111 W CB 1.712 31.110 29.460 -0.103 0.000 1.422 1111 W HN 0.284 nan 8.180 nan 0.000 0.572 1112 P HA 0.032 nan 4.420 nan 0.000 0.266 1112 P C -0.251 177.081 177.300 0.053 0.000 1.195 1112 P CA 0.347 63.464 63.100 0.028 0.000 0.768 1112 P CB 0.315 32.023 31.700 0.012 0.000 0.838 1113 A N 5.160 128.001 122.820 0.035 0.000 2.488 1113 A HA 0.355 4.675 4.320 0.000 0.000 0.249 1113 A C -1.957 175.636 177.584 0.016 0.000 1.083 1113 A CA -1.015 51.046 52.037 0.039 0.000 0.768 1113 A CB -1.254 17.772 19.000 0.043 0.000 1.017 1113 A HN 0.412 nan 8.150 nan 0.000 0.496 1114 P HA 0.063 nan 4.420 nan 0.000 0.265 1114 P C -0.426 176.865 177.300 -0.015 0.000 1.193 1114 P CA -0.024 63.060 63.100 -0.026 0.000 0.765 1114 P CB 0.379 32.050 31.700 -0.048 0.000 0.823 1115 Q N 1.805 121.594 119.800 -0.018 0.000 2.286 1115 Q HA 0.182 4.522 4.340 0.000 0.000 0.290 1115 Q C 1.571 177.564 176.000 -0.012 0.000 1.049 1115 Q CA 1.608 57.404 55.803 -0.012 0.000 0.923 1115 Q CB -0.070 28.659 28.738 -0.014 0.000 1.183 1115 Q HN 0.915 nan 8.270 nan 0.000 0.383 1116 G N 1.720 110.516 108.800 -0.006 0.000 2.279 1116 G HA2 -0.312 3.648 3.960 0.000 0.000 0.223 1116 G HA3 -0.312 3.648 3.960 0.000 0.000 0.223 1116 G C 0.382 175.280 174.900 -0.003 0.000 1.015 1116 G CA 0.291 45.388 45.100 -0.005 0.000 0.621 1116 G HN 0.828 nan 8.290 nan 0.000 0.506 1117 S N 0.414 116.112 115.700 -0.003 0.000 2.608 1117 S HA 0.620 5.090 4.470 0.000 0.000 0.261 1117 S C 0.253 174.856 174.600 0.006 0.000 1.314 1117 S CA 0.618 58.818 58.200 0.001 0.000 0.992 1117 S CB 1.788 64.992 63.200 0.007 0.000 0.935 1117 S HN 1.040 nan 8.310 nan 0.000 0.564 1118 R N 0.260 120.763 120.500 0.005 0.000 2.686 1118 R HA 0.534 4.874 4.340 0.000 0.000 0.286 1118 R C -1.189 175.117 176.300 0.011 0.000 0.969 1118 R CA -0.515 55.588 56.100 0.005 0.000 0.898 1118 R CB 1.793 32.090 30.300 -0.004 0.000 1.183 1118 R HN 0.702 nan 8.270 nan 0.000 0.456 1119 S N 3.260 118.967 115.700 0.012 0.000 2.565 1119 S HA 0.440 4.910 4.470 0.000 0.000 0.290 1119 S C -0.094 174.500 174.600 -0.009 0.000 1.150 1119 S CA -0.714 57.500 58.200 0.024 0.000 1.058 1119 S CB 1.073 64.298 63.200 0.041 0.000 1.032 1119 S HN 0.420 nan 8.310 nan 0.000 0.510 1120 L N 1.962 123.183 121.223 -0.003 0.000 2.439 1120 L HA 0.392 4.732 4.340 0.000 0.000 0.261 1120 L C 0.520 177.343 176.870 -0.077 0.000 1.153 1120 L CA -0.436 54.368 54.840 -0.059 0.000 0.808 1120 L CB 0.684 42.730 42.059 -0.022 0.000 1.126 1120 L HN 0.525 nan 8.230 nan 0.000 0.460 1121 T N 1.476 115.908 114.554 -0.204 0.000 2.907 1121 T HA 0.344 4.694 4.350 0.000 0.000 0.284 1121 T C -2.449 172.230 174.700 -0.036 0.000 1.004 1121 T CA -1.352 60.660 62.100 -0.146 0.000 1.063 1121 T CB 1.389 70.105 68.868 -0.254 0.000 0.992 1121 T HN 0.308 nan 8.240 nan 0.000 0.483 1122 P HA 0.140 nan 4.420 nan 0.000 0.268 1122 P C -0.118 177.271 177.300 0.148 0.000 1.205 1122 P CA -0.598 62.537 63.100 0.060 0.000 0.771 1122 P CB 0.178 31.895 31.700 0.029 0.000 0.858 1123 C N 2.981 122.363 119.300 0.137 0.000 2.463 1123 C HA 0.507 4.967 4.460 0.000 0.000 0.380 1123 C C 1.474 176.491 174.990 0.046 0.000 1.264 1123 C CA 0.669 59.762 59.018 0.125 0.000 2.161 1123 C CB -0.348 27.439 27.740 0.079 0.000 2.515 1123 C HN 0.778 nan 8.230 nan 0.000 0.565 1124 T N 0.206 114.766 114.554 0.009 0.000 3.058 1124 T HA 0.103 4.453 4.350 0.000 0.000 0.278 1124 T C 0.962 175.650 174.700 -0.019 0.000 0.974 1124 T CA 0.395 62.498 62.100 0.004 0.000 0.893 1124 T CB -0.741 68.138 68.868 0.019 0.000 1.138 1124 T HN 0.796 nan 8.240 nan 0.000 0.529 1125 C N 1.138 120.411 119.300 -0.045 0.000 2.495 1125 C HA 0.625 5.085 4.460 0.000 0.000 0.275 1125 C C 2.481 177.455 174.990 -0.025 0.000 1.392 1125 C CA 0.131 59.121 59.018 -0.046 0.000 1.766 1125 C CB -1.037 26.656 27.740 -0.077 0.000 1.933 1125 C HN 0.883 nan 8.230 nan 0.000 0.519 1126 G N 0.844 109.633 108.800 -0.018 0.000 2.175 1126 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 1126 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 1126 G C 0.379 175.274 174.900 -0.007 0.000 0.982 1126 G CA 0.533 45.628 45.100 -0.008 0.000 0.641 1126 G HN 0.671 nan 8.290 nan 0.000 0.527 1127 S N 0.166 115.858 115.700 -0.012 0.000 2.576 1127 S HA 0.469 4.939 4.470 0.000 0.000 0.272 1127 S C 1.627 176.214 174.600 -0.020 0.000 1.352 1127 S CA 1.046 59.239 58.200 -0.012 0.000 1.021 1127 S CB 0.810 64.008 63.200 -0.003 0.000 0.887 1127 S HN 1.486 nan 8.310 nan 0.000 0.542 1128 S N 1.329 117.014 115.700 -0.025 0.000 2.568 1128 S HA 0.259 4.729 4.470 0.000 0.000 0.232 1128 S C -0.620 173.931 174.600 -0.082 0.000 0.975 1128 S CA -0.631 57.548 58.200 -0.036 0.000 0.949 1128 S CB -0.061 63.129 63.200 -0.017 0.000 0.829 1128 S HN 0.687 nan 8.310 nan 0.000 0.479 1129 D N 2.690 123.032 120.400 -0.097 0.000 2.428 1129 D HA 0.403 5.043 4.640 0.000 0.000 0.221 1129 D C -0.308 175.776 176.300 -0.360 0.000 1.123 1129 D CA -0.051 53.830 54.000 -0.199 0.000 0.869 1129 D CB 1.141 41.896 40.800 -0.074 0.000 1.032 1129 D HN 0.354 nan 8.370 nan 0.000 0.506 1130 L N 1.686 122.599 121.223 -0.517 0.000 2.334 1130 L HA 0.505 4.846 4.340 0.000 0.000 0.270 1130 L C -0.763 175.591 176.870 -0.861 0.000 1.018 1130 L CA -1.111 53.427 54.840 -0.503 0.000 0.811 1130 L CB 1.113 42.971 42.059 -0.336 0.000 1.271 1130 L HN 0.215 nan 8.230 nan 0.000 0.443 1131 Y N 1.665 121.914 120.300 -0.085 0.000 2.346 1131 Y HA 0.436 4.986 4.550 0.000 0.000 0.332 1131 Y C -0.461 175.391 175.900 -0.081 0.000 0.985 1131 Y CA -0.712 57.347 58.100 -0.069 0.000 1.112 1131 Y CB 1.966 40.401 38.460 -0.043 0.000 1.170 1131 Y HN 0.287 nan 8.280 nan 0.000 0.447 1132 L N 4.523 125.750 121.223 0.008 0.000 2.289 1132 L HA 0.696 5.036 4.340 0.000 0.000 0.285 1132 L C -1.036 175.832 176.870 -0.004 0.000 1.049 1132 L CA -0.591 54.219 54.840 -0.050 0.000 0.804 1132 L CB 1.122 43.083 42.059 -0.162 0.000 1.195 1132 L HN 0.433 nan 8.230 nan 0.000 0.428 1133 V N 4.723 124.639 119.914 0.003 0.000 2.347 1133 V HA 0.416 4.536 4.120 0.000 0.000 0.280 1133 V C 0.610 176.714 176.094 0.016 0.000 1.021 1133 V CA -0.250 62.063 62.300 0.023 0.000 0.847 1133 V CB 1.107 32.944 31.823 0.023 0.000 0.990 1133 V HN 0.968 nan 8.190 nan 0.000 0.444 1134 T N 2.230 116.804 114.554 0.034 0.000 2.788 1134 T HA 0.235 4.585 4.350 0.000 0.000 0.280 1134 T C 1.155 175.835 174.700 -0.033 0.000 0.984 1134 T CA -0.360 61.756 62.100 0.025 0.000 0.972 1134 T CB 0.970 69.905 68.868 0.111 0.000 1.039 1134 T HN 0.556 nan 8.240 nan 0.000 0.530 1135 R N -0.588 119.828 120.500 -0.140 0.000 2.189 1135 R HA -0.072 4.268 4.340 0.000 0.000 0.223 1135 R C 1.302 177.419 176.300 -0.306 0.000 1.092 1135 R CA 0.874 56.834 56.100 -0.232 0.000 0.989 1135 R CB -0.288 29.834 30.300 -0.297 0.000 0.876 1135 R HN 0.719 nan 8.270 nan 0.000 0.457 1136 H N -0.429 118.631 119.070 -0.018 0.000 2.536 1136 H HA 0.211 4.767 4.556 0.000 0.000 0.276 1136 H C 0.781 176.104 175.328 -0.009 0.000 1.019 1136 H CA 0.631 56.656 56.048 -0.038 0.000 1.159 1136 H CB 0.593 30.287 29.762 -0.114 0.000 1.373 1136 H HN 0.294 nan 8.280 nan 0.000 0.584 1137 A N 1.080 123.936 122.820 0.060 0.000 2.872 1137 A HA -0.195 4.125 4.320 0.000 0.000 0.273 1137 A C -0.310 177.322 177.584 0.080 0.000 1.442 1137 A CA 0.758 52.827 52.037 0.054 0.000 0.801 1137 A CB -1.809 17.227 19.000 0.061 0.000 1.031 1137 A HN 0.362 nan 8.150 nan 0.000 0.582 1138 D N -0.655 119.811 120.400 0.109 0.000 2.283 1138 D HA 0.501 5.141 4.640 0.000 0.000 0.248 1138 D C 0.143 176.509 176.300 0.111 0.000 1.072 1138 D CA 0.010 54.089 54.000 0.132 0.000 0.929 1138 D CB 1.553 42.489 40.800 0.226 0.000 1.182 1138 D HN 0.260 nan 8.370 nan 0.000 0.433 1139 V N 2.903 122.877 119.914 0.099 0.000 2.357 1139 V HA 0.352 4.472 4.120 0.000 0.000 0.284 1139 V C 0.274 176.434 176.094 0.109 0.000 1.018 1139 V CA -0.757 61.598 62.300 0.092 0.000 0.841 1139 V CB 0.941 32.800 31.823 0.060 0.000 0.991 1139 V HN 0.360 nan 8.190 nan 0.000 0.437 1140 I N 3.570 124.195 120.570 0.092 0.000 2.474 1140 I HA 0.707 4.877 4.170 0.000 0.000 0.294 1140 I C -2.624 173.519 176.117 0.043 0.000 1.005 1140 I CA -2.654 58.677 61.300 0.051 0.000 1.113 1140 I CB 2.624 40.601 38.000 -0.038 0.000 1.289 1140 I HN 0.337 nan 8.210 nan 0.000 0.436 1141 P HA 0.195 nan 4.420 nan 0.000 0.276 1141 P C -0.706 176.492 177.300 -0.169 0.000 1.230 1141 P CA -0.076 62.970 63.100 -0.090 0.000 0.776 1141 P CB 1.783 33.480 31.700 -0.004 0.000 0.888 1142 V N 4.187 123.931 119.914 -0.283 0.000 2.656 1142 V HA 0.424 4.544 4.120 0.000 0.000 0.307 1142 V C 0.256 176.233 176.094 -0.195 0.000 1.051 1142 V CA -0.808 61.376 62.300 -0.194 0.000 0.893 1142 V CB 2.150 33.873 31.823 -0.167 0.000 0.999 1142 V HN 0.447 nan 8.190 nan 0.000 0.426 1143 R N 3.351 123.787 120.500 -0.107 0.000 2.265 1143 R HA 0.431 4.771 4.340 0.000 0.000 0.319 1143 R C -0.167 176.119 176.300 -0.024 0.000 1.006 1143 R CA -0.486 55.568 56.100 -0.076 0.000 0.880 1143 R CB 0.542 30.812 30.300 -0.050 0.000 1.077 1143 R HN 0.725 nan 8.270 nan 0.000 0.454 1144 R N 3.150 123.642 120.500 -0.014 0.000 2.489 1144 R HA 0.137 4.477 4.340 0.000 0.000 0.287 1144 R C -0.248 176.082 176.300 0.050 0.000 1.053 1144 R CA 0.093 56.227 56.100 0.056 0.000 1.036 1144 R CB 0.554 30.886 30.300 0.052 0.000 0.966 1144 R HN 0.498 nan 8.270 nan 0.000 0.432 1145 R N 2.947 123.489 120.500 0.070 0.000 2.727 1145 R HA 0.293 4.633 4.340 0.000 0.000 0.410 1145 R C -0.101 176.209 176.300 0.017 0.000 1.101 1145 R CA 0.138 56.257 56.100 0.032 0.000 1.045 1145 R CB 1.119 31.432 30.300 0.022 0.000 1.380 1145 R HN 0.969 nan 8.270 nan 0.000 0.587 1146 G N -0.137 108.679 108.800 0.028 0.000 2.320 1146 G HA2 -0.148 3.812 3.960 0.000 0.000 0.274 1146 G HA3 -0.148 3.812 3.960 0.000 0.000 0.274 1146 G C -0.266 174.624 174.900 -0.017 0.000 1.324 1146 G CA -0.459 44.635 45.100 -0.010 0.000 0.957 1146 G HN -0.011 nan 8.290 nan 0.000 0.481 1147 D N -0.074 120.275 120.400 -0.084 0.000 2.097 1147 D HA -0.020 4.620 4.640 0.000 0.000 0.197 1147 D C 2.288 178.374 176.300 -0.356 0.000 0.984 1147 D CA 2.244 56.174 54.000 -0.117 0.000 0.826 1147 D CB -0.010 40.722 40.800 -0.114 0.000 0.973 1147 D HN 0.631 nan 8.370 nan 0.000 0.460 1148 S N -0.936 114.424 115.700 -0.566 0.000 2.855 1148 S HA 0.366 4.836 4.470 0.000 0.000 0.249 1148 S C 0.202 174.194 174.600 -1.013 0.000 1.033 1148 S CA -0.700 56.830 58.200 -1.116 0.000 1.038 1148 S CB 1.088 63.949 63.200 -0.564 0.000 0.960 1148 S HN -0.064 nan 8.310 nan 0.000 0.548 1149 R N 0.463 120.621 120.500 -0.571 0.000 2.621 1149 R HA 0.753 5.093 4.340 0.000 0.000 0.284 1149 R C -0.528 175.871 176.300 0.165 0.000 0.998 1149 R CA 0.093 56.120 56.100 -0.123 0.000 0.895 1149 R CB 1.688 31.939 30.300 -0.082 0.000 1.195 1149 R HN 0.313 nan 8.270 nan 0.000 0.450 1150 G N 0.839 109.781 108.800 0.236 0.000 2.659 1150 G HA2 0.458 4.418 3.960 0.000 0.000 0.296 1150 G HA3 0.458 4.418 3.960 0.000 0.000 0.296 1150 G C -1.464 173.492 174.900 0.093 0.000 1.369 1150 G CA -0.637 44.575 45.100 0.187 0.000 0.937 1150 G HN 0.651 nan 8.290 nan 0.000 0.485 1151 S N 0.675 116.398 115.700 0.038 0.000 2.475 1151 S HA 0.671 5.141 4.470 0.000 0.000 0.298 1151 S C 0.003 174.592 174.600 -0.019 0.000 1.119 1151 S CA -0.768 57.439 58.200 0.012 0.000 1.085 1151 S CB 1.393 64.594 63.200 0.002 0.000 1.028 1151 S HN 0.564 nan 8.310 nan 0.000 0.489 1152 L N 3.286 124.493 121.223 -0.027 0.000 2.416 1152 L HA 0.190 4.530 4.340 0.000 0.000 0.272 1152 L C 1.313 178.153 176.870 -0.051 0.000 1.161 1152 L CA -0.481 54.326 54.840 -0.056 0.000 0.845 1152 L CB 0.244 42.261 42.059 -0.069 0.000 1.119 1152 L HN 0.760 nan 8.230 nan 0.000 0.464 1153 L N 1.677 122.866 121.223 -0.058 0.000 2.179 1153 L HA -0.014 4.327 4.340 0.000 0.000 0.208 1153 L C 0.758 177.605 176.870 -0.039 0.000 1.096 1153 L CA 0.698 55.512 54.840 -0.043 0.000 0.779 1153 L CB -0.151 41.883 42.059 -0.041 0.000 0.922 1153 L HN 0.738 nan 8.230 nan 0.000 0.443 1154 S N -0.391 115.278 115.700 -0.051 0.000 2.707 1154 S HA 0.526 4.996 4.470 0.000 0.000 0.303 1154 S C -2.548 172.004 174.600 -0.079 0.000 1.132 1154 S CA -1.466 56.703 58.200 -0.052 0.000 1.046 1154 S CB 1.526 64.699 63.200 -0.045 0.000 1.004 1154 S HN -0.117 nan 8.310 nan 0.000 0.483 1155 P HA 0.432 nan 4.420 nan 0.000 0.270 1155 P C -0.627 176.611 177.300 -0.102 0.000 1.223 1155 P CA -0.404 62.653 63.100 -0.073 0.000 0.785 1155 P CB 0.493 32.170 31.700 -0.038 0.000 0.923 1156 R N 1.018 121.446 120.500 -0.121 0.000 2.808 1156 R HA 0.566 4.906 4.340 0.000 0.000 0.272 1156 R C -2.484 173.793 176.300 -0.038 0.000 0.995 1156 R CA -2.205 53.801 56.100 -0.156 0.000 0.917 1156 R CB 0.729 30.767 30.300 -0.437 0.000 1.217 1156 R HN 0.260 nan 8.270 nan 0.000 0.471 1157 P HA -0.005 nan 4.420 nan 0.000 0.268 1157 P C 0.393 177.764 177.300 0.120 0.000 1.208 1157 P CA -0.112 63.040 63.100 0.086 0.000 0.777 1157 P CB 0.463 32.236 31.700 0.123 0.000 0.875 1158 I N 2.798 123.433 120.570 0.109 0.000 2.394 1158 I HA -0.217 3.953 4.170 0.000 0.000 0.251 1158 I C 1.901 178.123 176.117 0.175 0.000 1.136 1158 I CA 1.870 63.249 61.300 0.132 0.000 1.425 1158 I CB -0.984 37.079 38.000 0.104 0.000 1.079 1158 I HN 0.356 nan 8.210 nan 0.000 0.425 1159 S N -0.644 115.153 115.700 0.162 0.000 2.419 1159 S HA -0.304 4.166 4.470 0.000 0.000 0.233 1159 S C 2.280 177.017 174.600 0.228 0.000 1.016 1159 S CA 1.222 59.521 58.200 0.165 0.000 0.974 1159 S CB -1.454 61.818 63.200 0.120 0.000 0.786 1159 S HN 0.634 nan 8.310 nan 0.000 0.492 1160 Y N 1.773 122.136 120.300 0.105 0.000 2.241 1160 Y HA -0.044 4.506 4.550 0.000 0.000 0.286 1160 Y C 1.847 177.845 175.900 0.163 0.000 1.166 1160 Y CA 1.638 59.812 58.100 0.123 0.000 1.203 1160 Y CB -0.103 38.400 38.460 0.073 0.000 0.977 1160 Y HN 0.270 nan 8.280 nan 0.000 0.529 1161 L N 0.003 121.460 121.223 0.391 0.000 2.585 1161 L HA 0.115 4.455 4.340 0.000 0.000 0.226 1161 L C 1.267 178.325 176.870 0.314 0.000 1.113 1161 L CA 0.053 55.087 54.840 0.324 0.000 0.876 1161 L CB -0.661 41.571 42.059 0.289 0.000 1.072 1161 L HN -0.032 nan 8.230 nan 0.000 0.468 1162 K N 0.788 121.342 120.400 0.256 0.000 2.527 1162 K HA 0.305 4.625 4.320 0.000 0.000 0.278 1162 K C 1.348 178.056 176.600 0.179 0.000 0.981 1162 K CA 0.494 56.908 56.287 0.212 0.000 1.009 1162 K CB -0.693 31.908 32.500 0.170 0.000 0.895 1162 K HN 0.454 nan 8.250 nan 0.000 0.493 1163 G N 0.492 109.407 108.800 0.192 0.000 2.189 1163 G HA2 -0.270 3.690 3.960 0.000 0.000 0.267 1163 G HA3 -0.270 3.690 3.960 0.000 0.000 0.267 1163 G C 1.295 176.304 174.900 0.182 0.000 0.975 1163 G CA 1.081 46.282 45.100 0.168 0.000 0.644 1163 G HN 1.140 nan 8.290 nan 0.000 0.537 1164 S N 0.008 115.864 115.700 0.261 0.000 2.548 1164 S HA 0.296 4.766 4.470 0.000 0.000 0.215 1164 S C 1.465 176.367 174.600 0.502 0.000 0.976 1164 S CA 0.663 59.044 58.200 0.301 0.000 0.908 1164 S CB 0.185 63.530 63.200 0.241 0.000 0.781 1164 S HN 1.364 nan 8.310 nan 0.000 0.519 1165 S N 0.719 116.690 115.700 0.451 0.000 2.562 1165 S HA 0.515 4.985 4.470 0.000 0.000 0.281 1165 S C 1.274 176.010 174.600 0.226 0.000 1.333 1165 S CA 0.247 58.595 58.200 0.247 0.000 1.052 1165 S CB 0.928 64.116 63.200 -0.020 0.000 0.884 1165 S HN 0.602 nan 8.310 nan 0.000 0.506 1166 G N 2.091 111.010 108.800 0.198 0.000 2.254 1166 G HA2 -0.100 3.860 3.960 0.000 0.000 0.225 1166 G HA3 -0.100 3.860 3.960 0.000 0.000 0.225 1166 G C 0.533 175.570 174.900 0.228 0.000 1.003 1166 G CA -0.086 45.140 45.100 0.210 0.000 0.622 1166 G HN 1.400 nan 8.290 nan 0.000 0.507 1167 G N 1.091 110.044 108.800 0.255 0.000 2.634 1167 G HA2 0.577 4.537 3.960 0.000 0.000 0.255 1167 G HA3 0.577 4.537 3.960 0.000 0.000 0.255 1167 G C -2.057 172.941 174.900 0.164 0.000 1.205 1167 G CA -0.230 44.983 45.100 0.190 0.000 0.884 1167 G HN 0.351 nan 8.290 nan 0.000 0.549 1168 P HA 0.326 nan 4.420 nan 0.000 0.284 1168 P C -0.916 176.398 177.300 0.024 0.000 1.253 1168 P CA -0.527 62.610 63.100 0.062 0.000 0.800 1168 P CB 1.694 33.423 31.700 0.048 0.000 0.961 1169 L N 3.523 124.726 121.223 -0.034 0.000 2.282 1169 L HA 0.400 4.740 4.340 0.000 0.000 0.288 1169 L C 0.352 177.177 176.870 -0.075 0.000 1.033 1169 L CA -0.251 54.522 54.840 -0.113 0.000 0.807 1169 L CB 0.777 42.643 42.059 -0.321 0.000 1.209 1169 L HN 0.227 nan 8.230 nan 0.000 0.423 1170 L N 2.559 123.782 121.223 -0.001 0.000 2.330 1170 L HA 0.630 4.970 4.340 0.000 0.000 0.271 1170 L C 0.059 176.994 176.870 0.107 0.000 1.013 1170 L CA -0.921 53.959 54.840 0.068 0.000 0.816 1170 L CB 1.799 43.925 42.059 0.112 0.000 1.287 1170 L HN 0.715 nan 8.230 nan 0.000 0.435 1171 C N -0.303 119.056 119.300 0.098 0.000 2.403 1171 C HA 0.448 4.908 4.460 0.000 0.000 0.361 1171 C C -1.200 173.895 174.990 0.175 0.000 1.274 1171 C CA -1.302 57.784 59.018 0.112 0.000 2.433 1171 C CB 0.904 28.662 27.740 0.031 0.000 2.323 1171 C HN 0.646 nan 8.230 nan 0.000 0.614 1172 P HA -0.051 nan 4.420 nan 0.000 0.217 1172 P C 1.467 178.765 177.300 -0.004 0.000 1.148 1172 P CA 2.738 65.898 63.100 0.099 0.000 0.828 1172 P CB -0.159 31.608 31.700 0.110 0.000 0.783 1173 A N -1.216 121.593 122.820 -0.018 0.000 2.206 1173 A HA 0.353 4.673 4.320 0.000 0.000 0.211 1173 A C 1.671 179.303 177.584 0.080 0.000 1.158 1173 A CA 1.033 53.042 52.037 -0.045 0.000 0.761 1173 A CB -1.244 17.631 19.000 -0.208 0.000 0.801 1173 A HN 0.268 nan 8.150 nan 0.000 0.473 1174 G N -1.667 107.202 108.800 0.115 0.000 2.144 1174 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 1174 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 1174 G C -0.010 175.047 174.900 0.261 0.000 0.988 1174 G CA 0.211 45.407 45.100 0.159 0.000 0.659 1174 G HN 0.759 nan 8.290 nan 0.000 0.522 1175 H N -0.032 119.045 119.070 0.011 0.000 2.508 1175 H HA 0.645 5.201 4.556 0.000 0.000 0.344 1175 H C 0.585 175.915 175.328 0.003 0.000 1.192 1175 H CA -0.401 55.652 56.048 0.009 0.000 1.290 1175 H CB 1.649 31.416 29.762 0.008 0.000 1.571 1175 H HN 0.427 nan 8.280 nan 0.000 0.555 1176 A N 1.381 124.267 122.820 0.110 0.000 2.320 1176 A HA 0.290 4.610 4.320 0.000 0.000 0.287 1176 A C 0.699 178.292 177.584 0.014 0.000 1.181 1176 A CA -0.512 51.548 52.037 0.039 0.000 0.831 1176 A CB 0.344 19.354 19.000 0.016 0.000 1.102 1176 A HN 0.522 nan 8.150 nan 0.000 0.513 1177 V N 2.056 121.948 119.914 -0.037 0.000 3.661 1177 V HA 0.460 4.580 4.120 0.000 0.000 0.271 1177 V C 1.142 177.185 176.094 -0.085 0.000 1.315 1177 V CA 1.067 63.326 62.300 -0.069 0.000 1.072 1177 V CB -0.518 31.226 31.823 -0.133 0.000 0.830 1177 V HN 1.388 nan 8.190 nan 0.000 0.443 1178 G N -0.333 108.411 108.800 -0.092 0.000 2.320 1178 G HA2 0.391 4.351 3.960 0.000 0.000 0.297 1178 G HA3 0.391 4.351 3.960 0.000 0.000 0.297 1178 G C -1.899 173.006 174.900 0.009 0.000 1.344 1178 G CA -0.875 44.216 45.100 -0.015 0.000 0.851 1178 G HN 0.021 nan 8.290 nan 0.000 0.567 1179 L N 0.461 121.749 121.223 0.108 0.000 2.329 1179 L HA 0.546 4.887 4.340 0.000 0.000 0.279 1179 L C 0.013 177.048 176.870 0.275 0.000 1.014 1179 L CA -0.850 54.080 54.840 0.150 0.000 0.814 1179 L CB 2.200 44.323 42.059 0.107 0.000 1.257 1179 L HN 0.638 nan 8.230 nan 0.000 0.424 1180 F N 2.773 122.795 119.950 0.120 0.000 2.578 1180 F HA 0.048 4.575 4.527 0.000 0.000 0.381 1180 F C 1.204 177.106 175.800 0.170 0.000 1.069 1180 F CA 0.284 58.377 58.000 0.156 0.000 1.231 1180 F CB 0.661 39.733 39.000 0.120 0.000 1.086 1180 F HN 0.573 nan 8.300 nan 0.000 0.564 1181 R N 4.125 124.471 120.500 -0.256 0.000 2.119 1181 R HA 0.543 4.883 4.340 0.000 0.000 0.202 1181 R C -0.879 175.099 176.300 -0.537 0.000 1.114 1181 R CA 0.641 56.588 56.100 -0.255 0.000 1.089 1181 R CB 0.425 30.688 30.300 -0.062 0.000 1.000 1181 R HN 0.690 nan 8.270 nan 0.000 0.487 1182 A N 0.111 122.565 122.820 -0.610 0.000 2.577 1182 A HA 0.673 4.993 4.320 0.000 0.000 0.297 1182 A C -1.565 175.986 177.584 -0.055 0.000 1.060 1182 A CA -0.462 51.325 52.037 -0.418 0.000 0.697 1182 A CB 1.336 20.200 19.000 -0.226 0.000 1.281 1182 A HN 0.337 nan 8.150 nan 0.000 0.402 1183 A N 0.935 123.846 122.820 0.152 0.000 2.363 1183 A HA 0.566 4.886 4.320 0.000 0.000 0.270 1183 A C 0.016 177.679 177.584 0.132 0.000 1.121 1183 A CA -0.229 51.985 52.037 0.295 0.000 0.800 1183 A CB 0.141 19.334 19.000 0.323 0.000 1.052 1183 A HN 1.466 nan 8.150 nan 0.000 0.493 1184 V N 3.511 123.495 119.914 0.116 0.000 2.387 1184 V HA 0.111 4.231 4.120 0.000 0.000 0.260 1184 V C 0.448 176.574 176.094 0.053 0.000 1.054 1184 V CA -0.301 62.036 62.300 0.061 0.000 0.967 1184 V CB -0.502 31.350 31.823 0.048 0.000 1.036 1184 V HN 1.021 nan 8.190 nan 0.000 0.481 1185 C N 3.594 122.919 119.300 0.041 0.000 2.464 1185 C HA 0.857 5.318 4.460 0.000 0.000 0.398 1185 C C 0.557 175.562 174.990 0.024 0.000 1.451 1185 C CA -0.177 58.864 59.018 0.038 0.000 1.986 1185 C CB 1.735 29.499 27.740 0.041 0.000 2.004 1185 C HN 0.887 nan 8.230 nan 0.000 0.530 1186 T N 1.749 116.316 114.554 0.022 0.000 4.124 1186 T HA 0.191 4.541 4.350 0.000 0.000 0.292 1186 T C -0.486 174.224 174.700 0.017 0.000 0.676 1186 T CA -0.675 61.435 62.100 0.016 0.000 0.903 1186 T CB 0.252 69.127 68.868 0.013 0.000 1.257 1186 T HN 0.683 nan 8.240 nan 0.000 0.466 1187 R N 0.920 121.430 120.500 0.016 0.000 3.875 1187 R HA -0.206 4.134 4.340 0.000 0.000 0.321 1187 R C 1.207 177.520 176.300 0.023 0.000 1.196 1187 R CA 1.663 57.773 56.100 0.017 0.000 0.868 1187 R CB -2.360 27.949 30.300 0.014 0.000 1.333 1187 R HN 1.976 nan 8.270 nan 0.000 0.522 1188 G N -1.927 106.890 108.800 0.028 0.000 2.141 1188 G HA2 -0.307 3.653 3.960 0.000 0.000 0.242 1188 G HA3 -0.307 3.653 3.960 0.000 0.000 0.242 1188 G C -0.034 174.890 174.900 0.041 0.000 0.982 1188 G CA 0.087 45.209 45.100 0.037 0.000 0.662 1188 G HN 0.331 nan 8.290 nan 0.000 0.527 1189 V N 0.954 120.888 119.914 0.033 0.000 2.378 1189 V HA 0.759 4.879 4.120 0.000 0.000 0.288 1189 V C 0.681 176.790 176.094 0.026 0.000 1.016 1189 V CA -0.489 61.828 62.300 0.027 0.000 0.840 1189 V CB 1.434 33.267 31.823 0.016 0.000 0.994 1189 V HN 1.125 nan 8.190 nan 0.000 0.431 1190 A N 4.038 126.876 122.820 0.030 0.000 2.451 1190 A HA 0.595 4.915 4.320 0.000 0.000 0.266 1190 A C 0.993 178.581 177.584 0.007 0.000 1.119 1190 A CA 0.429 52.487 52.037 0.034 0.000 0.786 1190 A CB 0.337 19.367 19.000 0.050 0.000 1.061 1190 A HN 1.107 nan 8.150 nan 0.000 0.503 1191 K N 0.925 121.334 120.400 0.015 0.000 2.355 1191 K HA 0.682 5.002 4.320 0.000 0.000 0.198 1191 K C 0.455 177.060 176.600 0.008 0.000 1.039 1191 K CA 1.350 57.639 56.287 0.002 0.000 1.075 1191 K CB 0.074 32.577 32.500 0.005 0.000 0.870 1191 K HN 2.350 nan 8.250 nan 0.000 0.540 1192 A N -0.837 122.002 122.820 0.031 0.000 2.544 1192 A HA 0.628 4.949 4.320 0.000 0.000 0.291 1192 A C -1.418 176.232 177.584 0.110 0.000 1.055 1192 A CA 0.062 52.130 52.037 0.052 0.000 0.651 1192 A CB 0.600 19.626 19.000 0.045 0.000 1.296 1192 A HN 1.154 nan 8.150 nan 0.000 0.431 1193 V N -1.291 118.721 119.914 0.162 0.000 2.876 1193 V HA 0.792 4.912 4.120 0.000 0.000 0.312 1193 V C -1.343 174.919 176.094 0.280 0.000 1.085 1193 V CA -0.900 61.581 62.300 0.302 0.000 0.945 1193 V CB 2.072 34.153 31.823 0.431 0.000 1.017 1193 V HN 0.733 nan 8.190 nan 0.000 0.428 1194 D N 3.710 124.242 120.400 0.221 0.000 2.225 1194 D HA 0.614 5.254 4.640 0.000 0.000 0.248 1194 D C -0.616 175.801 176.300 0.195 0.000 1.096 1194 D CA 0.371 54.421 54.000 0.083 0.000 0.863 1194 D CB 1.814 42.597 40.800 -0.028 0.000 1.156 1194 D HN 0.683 nan 8.370 nan 0.000 0.450 1195 F N -0.614 119.378 119.950 0.071 0.000 2.603 1195 F HA 0.595 5.122 4.527 0.000 0.000 0.317 1195 F C -0.719 175.088 175.800 0.012 0.000 1.066 1195 F CA -1.368 56.675 58.000 0.072 0.000 0.941 1195 F CB 0.774 39.842 39.000 0.114 0.000 1.291 1195 F HN 0.065 nan 8.300 nan 0.000 0.472 1196 I N 3.480 124.189 120.570 0.232 0.000 2.301 1196 I HA 0.311 4.481 4.170 0.000 0.000 0.292 1196 I C -2.326 173.913 176.117 0.204 0.000 1.046 1196 I CA -1.946 59.410 61.300 0.093 0.000 1.282 1196 I CB 0.874 38.885 38.000 0.019 0.000 1.409 1196 I HN 0.336 nan 8.210 nan 0.000 0.484 1197 P HA 0.023 nan 4.420 nan 0.000 0.268 1197 P C 1.133 178.438 177.300 0.009 0.000 1.205 1197 P CA -0.210 63.002 63.100 0.186 0.000 0.771 1197 P CB 0.811 32.569 31.700 0.097 0.000 0.858 1198 V N 2.291 122.196 119.914 -0.015 0.000 2.439 1198 V HA -0.291 3.829 4.120 0.000 0.000 0.253 1198 V C 1.943 177.952 176.094 -0.142 0.000 1.074 1198 V CA 2.030 64.260 62.300 -0.116 0.000 1.076 1198 V CB -1.158 30.621 31.823 -0.074 0.000 0.664 1198 V HN 0.573 nan 8.190 nan 0.000 0.461 1199 E N 0.497 120.649 120.200 -0.080 0.000 2.118 1199 E HA -0.182 4.168 4.350 0.000 0.000 0.195 1199 E C 1.963 178.494 176.600 -0.115 0.000 0.992 1199 E CA 1.345 57.697 56.400 -0.080 0.000 0.804 1199 E CB -0.510 29.163 29.700 -0.045 0.000 0.741 1199 E HN 0.626 nan 8.360 nan 0.000 0.458 1200 N N -0.184 118.439 118.700 -0.129 0.000 2.453 1200 N HA -0.096 4.644 4.740 0.000 0.000 0.183 1200 N C 1.199 176.567 175.510 -0.237 0.000 1.041 1200 N CA 0.419 53.381 53.050 -0.147 0.000 0.900 1200 N CB -0.082 38.328 38.487 -0.128 0.000 0.961 1200 N HN 0.076 nan 8.380 nan 0.000 0.443 1201 L N 1.414 122.423 121.223 -0.357 0.000 2.005 1201 L HA -0.101 4.239 4.340 0.000 0.000 0.207 1201 L C 2.697 179.372 176.870 -0.324 0.000 1.072 1201 L CA 2.041 56.522 54.840 -0.599 0.000 0.744 1201 L CB -1.298 40.280 42.059 -0.802 0.000 0.895 1201 L HN 0.334 nan 8.230 nan 0.000 0.433 1202 E N -1.270 118.808 120.200 -0.203 0.000 2.085 1202 E HA -0.245 4.105 4.350 0.000 0.000 0.194 1202 E C 2.145 178.694 176.600 -0.085 0.000 0.994 1202 E CA 2.050 58.384 56.400 -0.109 0.000 0.801 1202 E CB -1.479 28.178 29.700 -0.072 0.000 0.743 1202 E HN 0.570 nan 8.360 nan 0.000 0.453 1203 T N 0.164 114.665 114.554 -0.090 0.000 2.777 1203 T HA -0.112 4.238 4.350 0.000 0.000 0.266 1203 T C 2.274 176.946 174.700 -0.046 0.000 1.040 1203 T CA 1.591 63.656 62.100 -0.059 0.000 1.141 1203 T CB -0.408 68.424 68.868 -0.060 0.000 0.868 1203 T HN 0.528 nan 8.240 nan 0.000 0.444 1204 T N 2.094 116.606 114.554 -0.070 0.000 2.867 1204 T HA 0.057 4.407 4.350 0.000 0.000 0.268 1204 T C 1.958 176.658 174.700 0.000 0.000 1.057 1204 T CA 0.943 63.033 62.100 -0.016 0.000 1.136 1204 T CB -0.275 68.599 68.868 0.009 0.000 0.874 1204 T HN 0.334 nan 8.240 nan 0.000 0.466 1205 M N 0.250 119.784 119.600 -0.109 0.000 2.319 1205 M HA 0.055 4.535 4.480 0.000 0.000 0.265 1205 M C 2.325 178.669 176.300 0.074 0.000 1.068 1205 M CA 1.119 56.333 55.300 -0.144 0.000 1.118 1205 M CB -0.197 32.257 32.600 -0.243 0.000 1.395 1205 M HN 0.058 nan 8.290 nan 0.000 0.435 1206 R N -0.404 120.116 120.500 0.033 0.000 2.236 1206 R HA 0.066 4.406 4.340 0.000 0.000 0.208 1206 R C 0.552 176.886 176.300 0.056 0.000 1.036 1206 R CA 0.307 56.434 56.100 0.045 0.000 1.001 1206 R CB 0.132 30.443 30.300 0.017 0.000 0.896 1206 R HN 0.235 nan 8.270 nan 0.000 0.464 1207 S N 0.000 115.739 115.700 0.064 0.000 2.498 1207 S HA 0.000 4.470 4.470 0.000 0.000 0.327 1207 S CA 0.000 58.234 58.200 0.057 0.000 1.107 1207 S CB 0.000 63.221 63.200 0.036 0.000 0.593 1207 S HN 0.000 nan 8.310 nan 0.000 0.517