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 1x1z_1_B DATA FIRST_RESID 1011 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAD FKVADIPETN EKICRATFKA GADAIIVHGF PGADSVRACL DATA SEQUENCE NVAEEMGREV FLLTEMSHPG AEMFIQGAAD EIARMGVDLG VKNYVGPSTR DATA SEQUENCE PERLSRLREI IGQDSFLISP GVGAQGGDPG ETLRFADAII VGRSIYLADN DATA SEQUENCE PAAAAAGIIE SIKDL 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 1011 V HA 0.000 nan 4.120 nan 0.000 0.244 1011 V C 0.000 176.160 176.094 0.109 0.000 1.182 1011 V CA 0.000 62.387 62.300 0.145 0.000 1.235 1011 V CB 0.000 31.941 31.823 0.196 0.000 1.184 1012 M N 3.298 122.947 119.600 0.082 0.000 2.338 1012 M HA 0.249 4.730 4.480 0.002 0.000 0.360 1012 M C 1.024 177.373 176.300 0.082 0.000 1.547 1012 M CA 1.937 57.280 55.300 0.071 0.000 1.001 1012 M CB -0.862 31.772 32.600 0.057 0.000 2.008 1012 M HN 1.074 nan 8.290 nan 0.000 0.464 1013 N N 2.947 121.693 118.700 0.077 0.000 2.732 1013 N HA -0.254 4.487 4.740 0.002 0.000 0.250 1013 N C -0.619 174.933 175.510 0.070 0.000 1.097 1013 N CA 1.009 54.104 53.050 0.076 0.000 0.812 1013 N CB -0.859 37.685 38.487 0.095 0.000 1.148 1013 N HN 0.840 nan 8.380 nan 0.000 0.572 1014 R N -2.498 118.054 120.500 0.086 0.000 3.758 1014 R HA -0.202 4.140 4.340 0.002 0.000 0.299 1014 R C -0.958 175.382 176.300 0.066 0.000 1.182 1014 R CA 0.966 57.120 56.100 0.089 0.000 0.809 1014 R CB -1.539 28.800 30.300 0.065 0.000 1.249 1014 R HN 0.333 nan 8.270 nan 0.000 0.497 1015 L N 0.796 122.061 121.223 0.070 0.000 2.376 1015 L HA 0.568 4.909 4.340 0.002 0.000 0.275 1015 L C -0.600 176.304 176.870 0.057 0.000 0.987 1015 L CA -0.629 54.241 54.840 0.051 0.000 0.828 1015 L CB 1.632 43.719 42.059 0.046 0.000 1.249 1015 L HN 0.095 nan 8.230 nan 0.000 0.409 1016 I N 5.453 126.047 120.570 0.040 0.000 2.378 1016 I HA 0.317 4.488 4.170 0.002 0.000 0.291 1016 I C -0.737 175.395 176.117 0.024 0.000 0.992 1016 I CA -0.888 60.431 61.300 0.031 0.000 1.154 1016 I CB 1.856 39.861 38.000 0.010 0.000 1.315 1016 I HN 0.488 nan 8.210 nan 0.000 0.448 1017 L N 7.138 128.380 121.223 0.033 0.000 2.319 1017 L HA 0.509 4.850 4.340 0.002 0.000 0.280 1017 L C 0.285 177.183 176.870 0.047 0.000 1.099 1017 L CA 0.150 55.020 54.840 0.049 0.000 0.828 1017 L CB 0.934 43.025 42.059 0.055 0.000 1.150 1017 L HN 0.687 nan 8.230 nan 0.000 0.442 1018 A N 6.318 129.186 122.820 0.080 0.000 2.391 1018 A HA 0.455 4.777 4.320 0.002 0.000 0.316 1018 A C -0.050 177.607 177.584 0.122 0.000 1.381 1018 A CA -0.517 51.565 52.037 0.076 0.000 0.998 1018 A CB -0.308 18.749 19.000 0.094 0.000 1.147 1018 A HN 0.754 nan 8.150 nan 0.000 0.545 1019 M N 3.143 122.744 119.600 0.002 0.000 2.664 1019 M HA 0.257 4.738 4.480 0.002 0.000 0.332 1019 M C -0.723 175.448 176.300 -0.215 0.000 1.354 1019 M CA -0.735 54.507 55.300 -0.098 0.000 1.399 1019 M CB -0.351 32.221 32.600 -0.047 0.000 1.224 1019 M HN 0.499 nan 8.290 nan 0.000 0.479 1020 D N 3.829 123.992 120.400 -0.395 0.000 2.424 1020 D HA 0.175 4.817 4.640 0.002 0.000 0.220 1020 D C 0.088 176.114 176.300 -0.458 0.000 1.150 1020 D CA 0.146 53.955 54.000 -0.317 0.000 0.831 1020 D CB 0.160 40.928 40.800 -0.053 0.000 0.981 1020 D HN 0.483 nan 8.370 nan 0.000 0.500 1021 L N 0.341 121.193 121.223 -0.619 0.000 2.467 1021 L HA 0.179 4.521 4.340 0.002 0.000 0.270 1021 L C 1.720 178.494 176.870 -0.161 0.000 1.205 1021 L CA 0.067 54.691 54.840 -0.359 0.000 0.828 1021 L CB 0.782 42.677 42.059 -0.274 0.000 1.101 1021 L HN -0.204 nan 8.230 nan 0.000 0.479 1022 M N 1.113 120.664 119.600 -0.083 0.000 2.382 1022 M HA 0.088 4.570 4.480 0.002 0.000 0.247 1022 M C -0.253 176.040 176.300 -0.012 0.000 1.104 1022 M CA 0.029 55.306 55.300 -0.039 0.000 1.030 1022 M CB 0.066 32.652 32.600 -0.023 0.000 1.424 1022 M HN 0.690 nan 8.290 nan 0.000 0.486 1023 N N -0.497 118.202 118.700 -0.002 0.000 2.314 1023 N HA 0.291 5.032 4.740 0.002 0.000 0.304 1023 N C 0.253 175.792 175.510 0.047 0.000 1.073 1023 N CA -0.838 52.225 53.050 0.021 0.000 0.822 1023 N CB 1.157 39.656 38.487 0.021 0.000 1.280 1023 N HN -0.059 nan 8.380 nan 0.000 0.489 1024 R N 1.038 121.577 120.500 0.066 0.000 2.103 1024 R HA -0.194 4.147 4.340 0.002 0.000 0.242 1024 R C 0.234 176.603 176.300 0.115 0.000 1.142 1024 R CA 1.960 58.128 56.100 0.114 0.000 0.960 1024 R CB -0.258 30.103 30.300 0.102 0.000 0.858 1024 R HN 0.695 nan 8.270 nan 0.000 0.439 1025 D N 0.421 120.866 120.400 0.075 0.000 2.117 1025 D HA -0.141 4.500 4.640 0.002 0.000 0.197 1025 D C 1.425 177.766 176.300 0.068 0.000 0.987 1025 D CA 1.231 55.269 54.000 0.065 0.000 0.829 1025 D CB -0.324 40.502 40.800 0.044 0.000 0.961 1025 D HN 0.307 nan 8.370 nan 0.000 0.460 1026 D N 0.610 121.045 120.400 0.059 0.000 2.144 1026 D HA -0.055 4.586 4.640 0.002 0.000 0.200 1026 D C 2.034 178.375 176.300 0.069 0.000 0.978 1026 D CA 1.000 55.032 54.000 0.053 0.000 0.833 1026 D CB -0.227 40.595 40.800 0.036 0.000 0.961 1026 D HN 0.117 nan 8.370 nan 0.000 0.470 1027 A N 0.726 123.605 122.820 0.098 0.000 1.898 1027 A HA -0.097 4.225 4.320 0.002 0.000 0.216 1027 A C 2.377 180.099 177.584 0.230 0.000 1.181 1027 A CA 0.823 52.964 52.037 0.174 0.000 0.620 1027 A CB -0.723 18.420 19.000 0.239 0.000 0.819 1027 A HN 0.182 nan 8.150 nan 0.000 0.442 1028 L N -1.099 120.243 121.223 0.197 0.000 2.056 1028 L HA -0.156 4.186 4.340 0.002 0.000 0.207 1028 L C 2.793 179.726 176.870 0.105 0.000 1.078 1028 L CA 1.637 56.561 54.840 0.140 0.000 0.749 1028 L CB -0.456 41.670 42.059 0.113 0.000 0.901 1028 L HN 0.478 nan 8.230 nan 0.000 0.433 1029 R N 0.125 120.671 120.500 0.077 0.000 2.070 1029 R HA -0.155 4.186 4.340 0.002 0.000 0.233 1029 R C 2.208 178.524 176.300 0.025 0.000 1.137 1029 R CA 1.882 58.014 56.100 0.054 0.000 0.945 1029 R CB -0.287 30.043 30.300 0.050 0.000 0.845 1029 R HN 0.134 nan 8.270 nan 0.000 0.430 1030 V N 0.663 120.594 119.914 0.028 0.000 2.343 1030 V HA -0.219 3.903 4.120 0.002 0.000 0.247 1030 V C 2.295 178.356 176.094 -0.055 0.000 1.051 1030 V CA 2.316 64.629 62.300 0.021 0.000 1.036 1030 V CB -0.613 31.251 31.823 0.068 0.000 0.654 1030 V HN 0.505 nan 8.190 nan 0.000 0.451 1031 T N 0.409 114.874 114.554 -0.149 0.000 2.746 1031 T HA -0.129 4.222 4.350 0.002 0.000 0.267 1031 T C 1.910 176.241 174.700 -0.615 0.000 1.039 1031 T CA 1.560 63.400 62.100 -0.435 0.000 1.142 1031 T CB -0.648 67.797 68.868 -0.706 0.000 0.866 1031 T HN 0.622 nan 8.240 nan 0.000 0.444 1032 G N 1.155 109.703 108.800 -0.419 0.000 2.422 1032 G HA2 -0.171 3.791 3.960 0.002 0.000 0.218 1032 G HA3 -0.171 3.791 3.960 0.002 0.000 0.218 1032 G C 1.432 176.298 174.900 -0.057 0.000 1.146 1032 G CA 0.529 45.563 45.100 -0.110 0.000 0.769 1032 G HN 0.514 nan 8.290 nan 0.000 0.547 1033 E N -0.217 119.963 120.200 -0.032 0.000 2.204 1033 E HA -0.050 4.301 4.350 0.002 0.000 0.194 1033 E C 2.428 179.060 176.600 0.054 0.000 0.989 1033 E CA 1.155 57.566 56.400 0.020 0.000 0.824 1033 E CB 0.055 29.778 29.700 0.038 0.000 0.756 1033 E HN 0.501 nan 8.360 nan 0.000 0.477 1034 V N -1.427 118.504 119.914 0.029 0.000 3.578 1034 V HA 0.245 4.366 4.120 0.002 0.000 0.290 1034 V C 1.726 177.859 176.094 0.064 0.000 1.376 1034 V CA -0.074 62.313 62.300 0.145 0.000 1.083 1034 V CB 0.420 32.316 31.823 0.122 0.000 0.911 1034 V HN -0.040 nan 8.190 nan 0.000 0.433 1035 R N 3.076 123.534 120.500 -0.070 0.000 2.159 1035 R HA -0.173 4.169 4.340 0.002 0.000 0.237 1035 R C 2.087 178.330 176.300 -0.095 0.000 1.131 1035 R CA 2.209 58.253 56.100 -0.094 0.000 0.982 1035 R CB -0.681 29.564 30.300 -0.092 0.000 0.868 1035 R HN 0.849 nan 8.270 nan 0.000 0.453 1036 E N -1.304 118.773 120.200 -0.206 0.000 2.338 1036 E HA -0.206 4.146 4.350 0.002 0.000 0.197 1036 E C 0.623 176.980 176.600 -0.406 0.000 1.007 1036 E CA 1.086 57.282 56.400 -0.340 0.000 0.849 1036 E CB -0.192 29.208 29.700 -0.499 0.000 0.774 1036 E HN 0.598 nan 8.360 nan 0.000 0.506 1037 Y N 0.341 120.637 120.300 -0.006 0.000 2.444 1037 Y HA 0.422 4.974 4.550 0.002 0.000 0.249 1037 Y C 0.560 176.461 175.900 0.002 0.000 1.134 1037 Y CA -0.400 57.699 58.100 -0.001 0.000 1.261 1037 Y CB 0.984 39.441 38.460 -0.004 0.000 1.143 1037 Y HN -0.077 nan 8.280 nan 0.000 0.523 1038 I N 0.629 121.265 120.570 0.109 0.000 2.644 1038 I HA 0.155 4.327 4.170 0.002 0.000 0.291 1038 I C -0.797 175.345 176.117 0.042 0.000 1.180 1038 I CA -0.576 60.771 61.300 0.078 0.000 1.040 1038 I CB 2.155 40.198 38.000 0.072 0.000 1.255 1038 I HN -0.030 nan 8.210 nan 0.000 0.422 1039 D N 1.797 122.228 120.400 0.051 0.000 2.469 1039 D HA 0.086 4.728 4.640 0.002 0.000 0.213 1039 D C 0.004 176.343 176.300 0.066 0.000 1.135 1039 D CA 0.099 54.131 54.000 0.053 0.000 0.834 1039 D CB 0.734 41.562 40.800 0.048 0.000 1.009 1039 D HN 0.289 nan 8.370 nan 0.000 0.507 1040 T N 0.469 115.062 114.554 0.064 0.000 2.841 1040 T HA 0.531 4.883 4.350 0.002 0.000 0.285 1040 T C -0.708 174.021 174.700 0.047 0.000 0.991 1040 T CA -0.559 61.578 62.100 0.061 0.000 0.966 1040 T CB 2.343 71.253 68.868 0.070 0.000 0.962 1040 T HN -0.144 nan 8.240 nan 0.000 0.438 1041 V N 3.589 123.533 119.914 0.049 0.000 2.495 1041 V HA 0.495 4.616 4.120 0.002 0.000 0.298 1041 V C 0.056 176.131 176.094 -0.031 0.000 1.031 1041 V CA -1.014 61.309 62.300 0.038 0.000 0.871 1041 V CB 1.930 33.830 31.823 0.128 0.000 0.988 1041 V HN 0.721 nan 8.190 nan 0.000 0.432 1042 K N 5.078 125.440 120.400 -0.062 0.000 2.253 1042 K HA 0.601 4.922 4.320 0.002 0.000 0.277 1042 K C -1.084 175.433 176.600 -0.139 0.000 1.053 1042 K CA -0.374 55.838 56.287 -0.125 0.000 0.892 1042 K CB 0.678 33.107 32.500 -0.119 0.000 1.102 1042 K HN 0.627 nan 8.250 nan 0.000 0.469 1043 I N 3.685 124.138 120.570 -0.195 0.000 2.378 1043 I HA 0.351 4.523 4.170 0.002 0.000 0.291 1043 I C 0.590 176.616 176.117 -0.151 0.000 0.992 1043 I CA -0.656 60.521 61.300 -0.205 0.000 1.154 1043 I CB 1.928 39.760 38.000 -0.280 0.000 1.315 1043 I HN 0.772 nan 8.210 nan 0.000 0.448 1044 G N 3.560 112.319 108.800 -0.068 0.000 3.075 1044 G HA2 0.305 4.266 3.960 0.002 0.000 0.253 1044 G HA3 0.305 4.266 3.960 0.002 0.000 0.253 1044 G C 0.131 175.077 174.900 0.078 0.000 1.353 1044 G CA -0.256 44.845 45.100 0.002 0.000 1.051 1044 G HN 0.585 nan 8.290 nan 0.000 0.553 1045 Y N 0.367 120.717 120.300 0.084 0.000 2.293 1045 Y HA -0.048 4.503 4.550 0.002 0.000 0.291 1045 Y C 0.030 175.897 175.900 -0.054 0.000 1.137 1045 Y CA 0.870 58.933 58.100 -0.062 0.000 1.202 1045 Y CB -0.501 37.879 38.460 -0.133 0.000 0.990 1045 Y HN 0.309 nan 8.280 nan 0.000 0.537 1046 P HA -0.222 nan 4.420 nan 0.000 0.216 1046 P C 1.572 178.877 177.300 0.009 0.000 1.153 1046 P CA 1.312 64.434 63.100 0.037 0.000 0.858 1046 P CB 0.028 31.733 31.700 0.008 0.000 0.789 1047 L N -1.060 120.157 121.223 -0.010 0.000 2.102 1047 L HA -0.038 4.303 4.340 0.002 0.000 0.202 1047 L C 2.179 179.049 176.870 -0.001 0.000 1.076 1047 L CA 1.624 56.443 54.840 -0.035 0.000 0.761 1047 L CB -1.135 40.861 42.059 -0.104 0.000 0.921 1047 L HN -0.221 nan 8.230 nan 0.000 0.444 1048 V N 0.002 119.940 119.914 0.041 0.000 2.343 1048 V HA -0.278 3.843 4.120 0.002 0.000 0.247 1048 V C 2.463 178.582 176.094 0.042 0.000 1.051 1048 V CA 1.916 64.257 62.300 0.068 0.000 1.036 1048 V CB -0.522 31.394 31.823 0.154 0.000 0.654 1048 V HN 0.419 nan 8.190 nan 0.000 0.451 1049 L N -0.678 120.567 121.223 0.036 0.000 2.465 1049 L HA -0.035 4.306 4.340 0.002 0.000 0.224 1049 L C 2.249 179.108 176.870 -0.019 0.000 1.145 1049 L CA 0.842 55.669 54.840 -0.023 0.000 0.834 1049 L CB -0.347 41.669 42.059 -0.071 0.000 0.944 1049 L HN 0.283 nan 8.230 nan 0.000 0.451 1050 S N -1.030 114.668 115.700 -0.004 0.000 2.475 1050 S HA 0.041 4.512 4.470 0.002 0.000 0.224 1050 S C 1.483 176.085 174.600 0.004 0.000 1.042 1050 S CA 0.434 58.632 58.200 -0.004 0.000 0.935 1050 S CB 0.330 63.528 63.200 -0.003 0.000 0.801 1050 S HN 0.347 nan 8.310 nan 0.000 0.509 1051 E N 0.269 120.475 120.200 0.011 0.000 2.572 1051 E HA 0.343 4.695 4.350 0.002 0.000 0.220 1051 E C 0.684 177.299 176.600 0.026 0.000 0.945 1051 E CA 0.251 56.664 56.400 0.022 0.000 1.070 1051 E CB 1.177 30.898 29.700 0.034 0.000 1.090 1051 E HN 0.388 nan 8.360 nan 0.000 0.506 1052 G N 1.755 110.568 108.800 0.022 0.000 2.663 1052 G HA2 -0.202 3.760 3.960 0.002 0.000 0.686 1052 G HA3 -0.202 3.760 3.960 0.002 0.000 0.686 1052 G C 0.576 175.503 174.900 0.045 0.000 1.246 1052 G CA -0.214 44.903 45.100 0.028 0.000 0.795 1052 G HN -0.077 nan 8.290 nan 0.000 0.627 1053 M N 0.341 119.974 119.600 0.054 0.000 2.358 1053 M HA -0.034 4.447 4.480 0.002 0.000 0.264 1053 M C 1.806 178.147 176.300 0.068 0.000 1.064 1053 M CA 1.577 56.925 55.300 0.080 0.000 1.093 1053 M CB -0.875 31.778 32.600 0.088 0.000 1.401 1053 M HN 0.607 nan 8.290 nan 0.000 0.440 1054 D N 0.287 120.721 120.400 0.057 0.000 2.310 1054 D HA -0.090 4.551 4.640 0.002 0.000 0.212 1054 D C 1.781 178.126 176.300 0.075 0.000 0.965 1054 D CA 0.573 54.608 54.000 0.059 0.000 0.879 1054 D CB -0.229 40.600 40.800 0.049 0.000 0.921 1054 D HN 0.288 nan 8.370 nan 0.000 0.510 1055 I N 0.565 121.178 120.570 0.071 0.000 2.454 1055 I HA -0.192 3.979 4.170 0.002 0.000 0.254 1055 I C 1.941 178.111 176.117 0.089 0.000 1.156 1055 I CA 0.751 62.108 61.300 0.095 0.000 1.433 1055 I CB 0.037 38.054 38.000 0.028 0.000 1.082 1055 I HN -0.056 nan 8.210 nan 0.000 0.432 1056 I N 0.082 120.676 120.570 0.040 0.000 2.142 1056 I HA -0.288 3.883 4.170 0.002 0.000 0.240 1056 I C 2.550 178.735 176.117 0.112 0.000 1.078 1056 I CA 1.426 62.747 61.300 0.034 0.000 1.343 1056 I CB -0.607 37.403 38.000 0.017 0.000 1.046 1056 I HN 0.238 nan 8.210 nan 0.000 0.405 1057 A N -0.033 122.845 122.820 0.096 0.000 1.969 1057 A HA -0.239 4.082 4.320 0.002 0.000 0.218 1057 A C 2.281 179.924 177.584 0.098 0.000 1.169 1057 A CA 1.696 53.785 52.037 0.087 0.000 0.635 1057 A CB -0.598 18.439 19.000 0.062 0.000 0.810 1057 A HN 0.503 nan 8.150 nan 0.000 0.445 1058 E N -1.188 119.087 120.200 0.125 0.000 2.051 1058 E HA -0.200 4.152 4.350 0.002 0.000 0.192 1058 E C 1.620 178.282 176.600 0.104 0.000 0.991 1058 E CA 1.320 57.780 56.400 0.099 0.000 0.799 1058 E CB -0.241 29.538 29.700 0.131 0.000 0.748 1058 E HN 0.542 nan 8.360 nan 0.000 0.449 1059 F N 0.902 120.865 119.950 0.021 0.000 2.113 1059 F HA -0.048 4.480 4.527 0.002 0.000 0.297 1059 F C 2.669 178.531 175.800 0.105 0.000 1.103 1059 F CA 1.413 59.489 58.000 0.127 0.000 1.248 1059 F CB -0.407 38.737 39.000 0.240 0.000 0.999 1059 F HN -0.044 nan 8.300 nan 0.000 0.475 1060 R N 0.485 121.149 120.500 0.273 0.000 2.091 1060 R HA -0.205 4.137 4.340 0.002 0.000 0.238 1060 R C 2.388 178.729 176.300 0.069 0.000 1.136 1060 R CA 1.812 58.012 56.100 0.166 0.000 0.959 1060 R CB -0.233 30.138 30.300 0.118 0.000 0.856 1060 R HN 0.199 nan 8.270 nan 0.000 0.437 1061 K N 0.079 120.485 120.400 0.010 0.000 2.007 1061 K HA -0.170 4.151 4.320 0.002 0.000 0.206 1061 K C 2.198 178.710 176.600 -0.147 0.000 1.047 1061 K CA 1.318 57.575 56.287 -0.051 0.000 0.937 1061 K CB -0.117 32.353 32.500 -0.051 0.000 0.718 1061 K HN 0.043 nan 8.250 nan 0.000 0.438 1062 R N -0.698 119.611 120.500 -0.319 0.000 2.081 1062 R HA -0.091 4.251 4.340 0.002 0.000 0.235 1062 R C 1.718 177.648 176.300 -0.616 0.000 1.131 1062 R CA 1.979 57.714 56.100 -0.608 0.000 0.960 1062 R CB -0.084 29.568 30.300 -1.081 0.000 0.856 1062 R HN 0.248 nan 8.270 nan 0.000 0.436 1063 F N -1.662 118.239 119.950 -0.083 0.000 2.704 1063 F HA 0.318 4.847 4.527 0.003 0.000 0.304 1063 F C 1.398 177.185 175.800 -0.021 0.000 1.094 1063 F CA 0.090 58.050 58.000 -0.067 0.000 1.275 1063 F CB 0.865 39.810 39.000 -0.092 0.000 1.073 1063 F HN 0.156 nan 8.300 nan 0.000 0.586 1064 G N 1.547 110.413 108.800 0.111 0.000 2.258 1064 G HA2 -0.344 3.618 3.960 0.002 0.000 0.274 1064 G HA3 -0.344 3.618 3.960 0.002 0.000 0.274 1064 G C 0.256 175.219 174.900 0.105 0.000 1.021 1064 G CA 0.229 45.378 45.100 0.081 0.000 0.798 1064 G HN 0.537 nan 8.290 nan 0.000 0.507 1065 C N -1.419 117.975 119.300 0.157 0.000 2.335 1065 C HA 0.943 5.405 4.460 0.002 0.000 0.363 1065 C C 0.815 175.875 174.990 0.115 0.000 1.198 1065 C CA -2.054 57.046 59.018 0.136 0.000 2.279 1065 C CB 1.498 29.341 27.740 0.172 0.000 2.334 1065 C HN 0.478 nan 8.230 nan 0.000 0.559 1066 R N 1.181 121.733 120.500 0.087 0.000 2.490 1066 R HA 0.571 4.913 4.340 0.002 0.000 0.278 1066 R C -0.467 175.873 176.300 0.067 0.000 1.069 1066 R CA -0.498 55.642 56.100 0.068 0.000 1.080 1066 R CB 0.752 31.084 30.300 0.054 0.000 1.030 1066 R HN 0.687 nan 8.270 nan 0.000 0.491 1067 I N 4.241 124.839 120.570 0.046 0.000 2.418 1067 I HA 0.373 4.544 4.170 0.002 0.000 0.287 1067 I C 0.282 176.367 176.117 -0.054 0.000 1.008 1067 I CA -0.757 60.545 61.300 0.003 0.000 1.104 1067 I CB 1.500 39.504 38.000 0.007 0.000 1.264 1067 I HN 0.413 nan 8.210 nan 0.000 0.438 1068 I N 5.131 125.627 120.570 -0.123 0.000 2.321 1068 I HA 0.381 4.552 4.170 0.002 0.000 0.291 1068 I C 0.610 176.541 176.117 -0.310 0.000 0.998 1068 I CA -0.569 60.605 61.300 -0.209 0.000 1.227 1068 I CB 1.684 39.492 38.000 -0.321 0.000 1.368 1068 I HN 0.632 nan 8.210 nan 0.000 0.466 1069 A N 4.772 127.334 122.820 -0.430 0.000 2.343 1069 A HA 0.171 4.492 4.320 0.002 0.000 0.305 1069 A C -0.091 177.015 177.584 -0.797 0.000 1.308 1069 A CA -0.317 51.211 52.037 -0.849 0.000 0.949 1069 A CB -0.063 18.146 19.000 -1.319 0.000 1.148 1069 A HN 0.679 nan 8.150 nan 0.000 0.545 1070 D N 3.008 123.085 120.400 -0.538 0.000 2.522 1070 D HA 0.223 4.865 4.640 0.002 0.000 0.218 1070 D C -0.030 176.195 176.300 -0.125 0.000 1.149 1070 D CA -0.040 53.790 54.000 -0.283 0.000 0.981 1070 D CB -0.576 40.116 40.800 -0.180 0.000 1.041 1070 D HN 0.531 nan 8.370 nan 0.000 0.518 1071 F N 1.311 121.025 119.950 -0.393 0.000 2.678 1071 F HA 0.163 4.691 4.527 0.002 0.000 0.305 1071 F C 1.130 176.876 175.800 -0.090 0.000 1.090 1071 F CA -0.812 56.877 58.000 -0.520 0.000 1.272 1071 F CB 0.293 39.008 39.000 -0.476 0.000 1.060 1071 F HN 0.016 nan 8.300 nan 0.000 0.576 1072 K N 1.800 122.247 120.400 0.078 0.000 3.540 1072 K HA -0.186 4.135 4.320 0.002 0.000 0.274 1072 K C -0.335 176.397 176.600 0.220 0.000 0.890 1072 K CA -0.224 56.093 56.287 0.051 0.000 0.701 1072 K CB -1.368 31.170 32.500 0.063 0.000 1.523 1072 K HN 0.032 nan 8.250 nan 0.000 0.450 1073 V N 0.476 120.497 119.914 0.179 0.000 2.557 1073 V HA 0.089 4.210 4.120 0.002 0.000 0.301 1073 V C 1.097 177.319 176.094 0.215 0.000 1.026 1073 V CA 1.204 63.619 62.300 0.193 0.000 1.137 1073 V CB 1.111 33.017 31.823 0.137 0.000 0.917 1073 V HN 0.573 nan 8.190 nan 0.000 0.484 1074 A N 3.657 126.588 122.820 0.185 0.000 3.165 1074 A HA 0.392 4.714 4.320 0.002 0.000 0.212 1074 A C -0.186 177.455 177.584 0.096 0.000 0.935 1074 A CA -0.413 51.722 52.037 0.163 0.000 1.100 1074 A CB 0.016 19.117 19.000 0.169 0.000 1.260 1074 A HN 0.722 nan 8.150 nan 0.000 0.532 1075 D N 0.022 120.472 120.400 0.084 0.000 2.650 1075 D HA 0.542 5.184 4.640 0.002 0.000 0.255 1075 D C 0.569 176.898 176.300 0.048 0.000 1.135 1075 D CA -0.344 53.688 54.000 0.054 0.000 1.099 1075 D CB 1.509 42.336 40.800 0.044 0.000 1.273 1075 D HN 0.467 nan 8.370 nan 0.000 0.628 1076 I N -1.934 118.656 120.570 0.033 0.000 3.138 1076 I HA 0.214 4.385 4.170 0.002 0.000 0.288 1076 I C -1.817 174.320 176.117 0.033 0.000 1.148 1076 I CA -1.290 60.026 61.300 0.028 0.000 1.315 1076 I CB 0.275 38.286 38.000 0.019 0.000 1.426 1076 I HN 0.111 nan 8.210 nan 0.000 0.615 1077 P HA -0.156 nan 4.420 nan 0.000 0.215 1077 P C 1.121 178.440 177.300 0.032 0.000 1.157 1077 P CA 1.646 64.766 63.100 0.033 0.000 0.874 1077 P CB 0.106 31.823 31.700 0.027 0.000 0.790 1078 E N -1.357 118.858 120.200 0.026 0.000 2.110 1078 E HA -0.117 4.235 4.350 0.002 0.000 0.193 1078 E C 1.977 178.592 176.600 0.025 0.000 0.988 1078 E CA 1.568 57.982 56.400 0.024 0.000 0.804 1078 E CB -1.207 28.504 29.700 0.018 0.000 0.745 1078 E HN 0.215 nan 8.360 nan 0.000 0.458 1079 T N 0.684 115.252 114.554 0.024 0.000 2.857 1079 T HA -0.052 4.300 4.350 0.002 0.000 0.266 1079 T C 1.452 176.172 174.700 0.033 0.000 1.048 1079 T CA 0.946 63.060 62.100 0.023 0.000 1.139 1079 T CB -0.213 68.666 68.868 0.019 0.000 0.874 1079 T HN 0.070 nan 8.240 nan 0.000 0.455 1080 N N 1.316 120.041 118.700 0.041 0.000 2.104 1080 N HA -0.104 4.637 4.740 0.002 0.000 0.190 1080 N C 1.804 177.341 175.510 0.045 0.000 1.024 1080 N CA 1.050 54.131 53.050 0.051 0.000 0.853 1080 N CB -0.312 38.210 38.487 0.058 0.000 1.008 1080 N HN 0.598 nan 8.380 nan 0.000 0.424 1081 E N 1.061 121.288 120.200 0.045 0.000 2.077 1081 E HA -0.184 4.168 4.350 0.002 0.000 0.193 1081 E C 1.382 178.008 176.600 0.044 0.000 0.989 1081 E CA 1.148 57.578 56.400 0.050 0.000 0.800 1081 E CB 0.092 29.820 29.700 0.048 0.000 0.746 1081 E HN 0.310 nan 8.360 nan 0.000 0.452 1082 K N 0.226 120.647 120.400 0.035 0.000 2.057 1082 K HA -0.113 4.208 4.320 0.002 0.000 0.207 1082 K C 2.263 178.878 176.600 0.025 0.000 1.049 1082 K CA 1.482 57.787 56.287 0.030 0.000 0.931 1082 K CB -0.151 32.362 32.500 0.023 0.000 0.714 1082 K HN 0.241 nan 8.250 nan 0.000 0.440 1083 I N 0.855 121.441 120.570 0.027 0.000 2.226 1083 I HA -0.344 3.828 4.170 0.002 0.000 0.245 1083 I C 2.406 178.513 176.117 -0.015 0.000 1.100 1083 I CA 0.964 62.286 61.300 0.037 0.000 1.374 1083 I CB -0.370 37.673 38.000 0.071 0.000 1.057 1083 I HN 0.254 nan 8.210 nan 0.000 0.413 1084 C N 0.159 119.421 119.300 -0.063 0.000 2.429 1084 C HA -0.147 4.315 4.460 0.002 0.000 0.277 1084 C C 2.957 177.818 174.990 -0.216 0.000 1.262 1084 C CA 0.796 59.659 59.018 -0.258 0.000 1.733 1084 C CB -1.172 26.507 27.740 -0.101 0.000 2.010 1084 C HN 0.448 nan 8.230 nan 0.000 0.483 1085 R N 1.072 121.576 120.500 0.006 0.000 2.081 1085 R HA -0.107 4.234 4.340 0.002 0.000 0.235 1085 R C 2.240 178.576 176.300 0.060 0.000 1.131 1085 R CA 1.698 57.852 56.100 0.090 0.000 0.960 1085 R CB -0.389 29.962 30.300 0.085 0.000 0.856 1085 R HN 0.478 nan 8.270 nan 0.000 0.436 1086 A N -0.384 122.453 122.820 0.028 0.000 1.933 1086 A HA -0.122 4.199 4.320 0.002 0.000 0.218 1086 A C 2.101 179.710 177.584 0.042 0.000 1.175 1086 A CA 1.955 54.017 52.037 0.043 0.000 0.628 1086 A CB -0.686 18.341 19.000 0.045 0.000 0.814 1086 A HN 0.440 nan 8.150 nan 0.000 0.444 1087 T N -0.565 113.967 114.554 -0.036 0.000 2.812 1087 T HA -0.036 4.315 4.350 0.002 0.000 0.264 1087 T C 1.442 176.100 174.700 -0.069 0.000 1.042 1087 T CA 1.402 63.452 62.100 -0.083 0.000 1.140 1087 T CB -0.365 68.345 68.868 -0.263 0.000 0.870 1087 T HN 0.406 nan 8.240 nan 0.000 0.445 1088 F N 1.620 121.590 119.950 0.033 0.000 2.259 1088 F HA 0.195 4.723 4.527 0.001 0.000 0.298 1088 F C 2.245 178.058 175.800 0.022 0.000 1.088 1088 F CA 0.138 58.146 58.000 0.014 0.000 1.358 1088 F CB -0.563 38.445 39.000 0.014 0.000 1.040 1088 F HN 0.075 nan 8.300 nan 0.000 0.505 1089 K N 0.782 121.300 120.400 0.196 0.000 2.152 1089 K HA -0.119 4.203 4.320 0.002 0.000 0.206 1089 K C 1.966 178.626 176.600 0.100 0.000 1.048 1089 K CA 1.212 57.574 56.287 0.124 0.000 0.933 1089 K CB -0.224 32.331 32.500 0.092 0.000 0.721 1089 K HN 0.176 nan 8.250 nan 0.000 0.447 1090 A N -0.091 122.787 122.820 0.098 0.000 2.235 1090 A HA 0.173 4.495 4.320 0.002 0.000 0.208 1090 A C 1.364 178.997 177.584 0.082 0.000 1.172 1090 A CA 0.911 52.998 52.037 0.083 0.000 0.786 1090 A CB -0.384 18.668 19.000 0.086 0.000 0.804 1090 A HN 0.603 nan 8.150 nan 0.000 0.479 1091 G N -2.335 106.527 108.800 0.104 0.000 2.179 1091 G HA2 0.135 4.097 3.960 0.002 0.000 0.220 1091 G HA3 0.135 4.097 3.960 0.002 0.000 0.220 1091 G C 0.419 175.380 174.900 0.101 0.000 0.990 1091 G CA 0.119 45.276 45.100 0.094 0.000 0.646 1091 G HN 1.545 nan 8.290 nan 0.000 0.517 1092 A N 0.335 123.227 122.820 0.120 0.000 2.462 1092 A HA 0.516 4.838 4.320 0.002 0.000 0.243 1092 A C 1.189 178.885 177.584 0.187 0.000 1.076 1092 A CA 0.873 52.969 52.037 0.099 0.000 0.773 1092 A CB 0.279 19.275 19.000 -0.007 0.000 1.010 1092 A HN 0.248 nan 8.150 nan 0.000 0.493 1093 D N 0.593 121.058 120.400 0.108 0.000 2.249 1093 D HA 0.248 4.889 4.640 0.002 0.000 0.205 1093 D C 0.696 177.082 176.300 0.144 0.000 0.962 1093 D CA 1.736 55.788 54.000 0.086 0.000 0.860 1093 D CB 0.273 41.108 40.800 0.058 0.000 0.955 1093 D HN 0.707 nan 8.370 nan 0.000 0.505 1094 A N 0.153 123.107 122.820 0.222 0.000 2.609 1094 A HA 0.654 4.975 4.320 0.002 0.000 0.291 1094 A C -1.580 176.128 177.584 0.206 0.000 1.096 1094 A CA -0.591 51.641 52.037 0.325 0.000 0.684 1094 A CB 1.861 21.091 19.000 0.384 0.000 1.282 1094 A HN 0.074 nan 8.150 nan 0.000 0.412 1095 I N 0.801 121.505 120.570 0.225 0.000 2.647 1095 I HA 0.583 4.754 4.170 0.002 0.000 0.295 1095 I C -1.350 174.789 176.117 0.037 0.000 1.078 1095 I CA -1.176 60.092 61.300 -0.055 0.000 1.048 1095 I CB 1.583 39.449 38.000 -0.224 0.000 1.239 1095 I HN 0.618 nan 8.210 nan 0.000 0.421 1096 I N 7.515 128.040 120.570 -0.074 0.000 2.331 1096 I HA 0.337 4.509 4.170 0.002 0.000 0.292 1096 I C -0.442 175.673 176.117 -0.004 0.000 0.998 1096 I CA -0.680 60.614 61.300 -0.010 0.000 1.267 1096 I CB 1.513 39.454 38.000 -0.098 0.000 1.386 1096 I HN 0.301 nan 8.210 nan 0.000 0.476 1097 V N 3.240 123.175 119.914 0.034 0.000 2.604 1097 V HA 0.487 4.608 4.120 0.002 0.000 0.305 1097 V C -0.129 176.006 176.094 0.068 0.000 1.043 1097 V CA -0.750 61.586 62.300 0.061 0.000 0.888 1097 V CB 1.591 33.464 31.823 0.083 0.000 0.995 1097 V HN 0.560 nan 8.190 nan 0.000 0.429 1098 H N 3.057 122.192 119.070 0.109 0.000 2.732 1098 H HA 0.348 4.905 4.556 0.002 0.000 0.351 1098 H C 1.177 176.587 175.328 0.136 0.000 1.090 1098 H CA 1.078 57.205 56.048 0.131 0.000 1.431 1098 H CB 2.059 31.906 29.762 0.142 0.000 1.447 1098 H HN 1.028 nan 8.280 nan 0.000 0.582 1099 G N 2.673 111.673 108.800 0.333 0.000 2.744 1099 G HA2 -0.155 3.806 3.960 0.002 0.000 0.211 1099 G HA3 -0.155 3.806 3.960 0.002 0.000 0.211 1099 G C 1.425 176.460 174.900 0.226 0.000 1.146 1099 G CA -0.258 44.979 45.100 0.228 0.000 0.787 1099 G HN 0.563 nan 8.290 nan 0.000 0.534 1100 F N 2.240 122.267 119.950 0.129 0.000 2.202 1100 F HA 0.002 4.530 4.527 0.002 0.000 0.301 1100 F C -0.236 175.577 175.800 0.022 0.000 1.082 1100 F CA 1.005 59.035 58.000 0.051 0.000 1.313 1100 F CB -0.203 38.792 39.000 -0.009 0.000 1.024 1100 F HN 0.119 nan 8.300 nan 0.000 0.495 1101 P HA 0.144 nan 4.420 nan 0.000 0.234 1101 P C -0.003 177.307 177.300 0.016 0.000 1.167 1101 P CA 1.265 64.414 63.100 0.082 0.000 0.763 1101 P CB -0.103 31.657 31.700 0.100 0.000 0.835 1102 G N -1.260 107.541 108.800 0.002 0.000 2.541 1102 G HA2 0.051 4.012 3.960 0.002 0.000 0.686 1102 G HA3 0.051 4.012 3.960 0.002 0.000 0.686 1102 G C 0.735 175.644 174.900 0.015 0.000 1.286 1102 G CA -0.461 44.630 45.100 -0.015 0.000 0.894 1102 G HN 0.081 nan 8.290 nan 0.000 0.575 1103 A N -0.361 122.464 122.820 0.008 0.000 1.930 1103 A HA 0.110 4.432 4.320 0.002 0.000 0.217 1103 A C 2.144 179.742 177.584 0.023 0.000 1.175 1103 A CA 2.524 54.572 52.037 0.019 0.000 0.627 1103 A CB -0.554 18.454 19.000 0.013 0.000 0.815 1103 A HN 1.364 nan 8.150 nan 0.000 0.443 1104 D N -0.143 120.268 120.400 0.018 0.000 2.144 1104 D HA -0.096 4.546 4.640 0.002 0.000 0.200 1104 D C 1.816 178.135 176.300 0.031 0.000 0.978 1104 D CA 1.643 55.656 54.000 0.021 0.000 0.833 1104 D CB -0.909 39.900 40.800 0.016 0.000 0.961 1104 D HN 0.286 nan 8.370 nan 0.000 0.470 1105 S N -0.278 115.444 115.700 0.036 0.000 2.383 1105 S HA -0.062 4.409 4.470 0.002 0.000 0.227 1105 S C 2.219 176.854 174.600 0.058 0.000 1.026 1105 S CA 0.801 59.030 58.200 0.049 0.000 0.981 1105 S CB -0.214 63.021 63.200 0.059 0.000 0.818 1105 S HN 0.191 nan 8.310 nan 0.000 0.472 1106 V N 1.916 121.864 119.914 0.057 0.000 2.358 1106 V HA -0.108 4.013 4.120 0.002 0.000 0.246 1106 V C 2.483 178.605 176.094 0.047 0.000 1.047 1106 V CA 1.709 64.043 62.300 0.056 0.000 1.035 1106 V CB -0.593 31.261 31.823 0.052 0.000 0.658 1106 V HN 0.279 nan 8.190 nan 0.000 0.452 1107 R N 1.379 121.902 120.500 0.039 0.000 2.105 1107 R HA -0.108 4.233 4.340 0.002 0.000 0.239 1107 R C 2.098 178.423 176.300 0.042 0.000 1.135 1107 R CA 1.902 58.023 56.100 0.034 0.000 0.967 1107 R CB -0.987 29.329 30.300 0.027 0.000 0.861 1107 R HN 0.443 nan 8.270 nan 0.000 0.442 1108 A N -0.431 122.416 122.820 0.046 0.000 1.933 1108 A HA -0.171 4.150 4.320 0.002 0.000 0.218 1108 A C 2.499 180.125 177.584 0.069 0.000 1.175 1108 A CA 1.661 53.728 52.037 0.051 0.000 0.628 1108 A CB -1.014 18.015 19.000 0.048 0.000 0.814 1108 A HN 0.551 nan 8.150 nan 0.000 0.444 1109 C N -0.884 118.461 119.300 0.075 0.000 2.466 1109 C HA 0.030 4.491 4.460 0.002 0.000 0.278 1109 C C 2.595 177.660 174.990 0.125 0.000 1.288 1109 C CA 0.786 59.867 59.018 0.104 0.000 1.722 1109 C CB -1.490 26.307 27.740 0.094 0.000 2.017 1109 C HN 0.622 nan 8.230 nan 0.000 0.488 1110 L N 1.369 122.639 121.223 0.079 0.000 2.083 1110 L HA -0.157 4.185 4.340 0.002 0.000 0.209 1110 L C 2.348 179.249 176.870 0.053 0.000 1.083 1110 L CA 1.313 56.186 54.840 0.055 0.000 0.752 1110 L CB -0.730 41.344 42.059 0.025 0.000 0.899 1110 L HN 0.414 nan 8.230 nan 0.000 0.433 1111 N N -0.249 118.485 118.700 0.055 0.000 2.120 1111 N HA -0.138 4.604 4.740 0.002 0.000 0.188 1111 N C 1.881 177.429 175.510 0.063 0.000 1.024 1111 N CA 1.255 54.334 53.050 0.047 0.000 0.852 1111 N CB -0.469 38.044 38.487 0.043 0.000 1.003 1111 N HN 0.111 nan 8.380 nan 0.000 0.424 1112 V N 1.505 121.484 119.914 0.109 0.000 2.358 1112 V HA -0.136 3.986 4.120 0.002 0.000 0.246 1112 V C 2.405 178.589 176.094 0.150 0.000 1.047 1112 V CA 1.637 64.031 62.300 0.156 0.000 1.035 1112 V CB -0.987 30.970 31.823 0.223 0.000 0.658 1112 V HN 0.277 nan 8.190 nan 0.000 0.452 1113 A N -0.236 122.681 122.820 0.163 0.000 1.940 1113 A HA -0.289 4.033 4.320 0.002 0.000 0.219 1113 A C 2.298 179.803 177.584 -0.130 0.000 1.176 1113 A CA 2.080 54.069 52.037 -0.079 0.000 0.631 1113 A CB -0.486 18.519 19.000 0.008 0.000 0.814 1113 A HN 0.646 nan 8.150 nan 0.000 0.446 1114 E N -0.332 119.841 120.200 -0.046 0.000 2.072 1114 E HA -0.237 4.115 4.350 0.002 0.000 0.191 1114 E C 2.016 178.586 176.600 -0.050 0.000 0.985 1114 E CA 1.239 57.609 56.400 -0.050 0.000 0.801 1114 E CB -0.188 29.499 29.700 -0.021 0.000 0.750 1114 E HN 0.755 nan 8.360 nan 0.000 0.452 1115 E N -0.279 119.908 120.200 -0.023 0.000 2.153 1115 E HA -0.164 4.187 4.350 0.002 0.000 0.194 1115 E C 1.585 178.163 176.600 -0.036 0.000 0.988 1115 E CA 1.088 57.481 56.400 -0.013 0.000 0.811 1115 E CB 0.079 29.792 29.700 0.020 0.000 0.746 1115 E HN 0.349 nan 8.360 nan 0.000 0.466 1116 M N -0.968 118.583 119.600 -0.081 0.000 2.356 1116 M HA 0.221 4.702 4.480 0.002 0.000 0.262 1116 M C 0.804 176.986 176.300 -0.198 0.000 1.097 1116 M CA 0.486 55.714 55.300 -0.120 0.000 0.991 1116 M CB 1.464 34.002 32.600 -0.103 0.000 1.450 1116 M HN 0.216 nan 8.290 nan 0.000 0.495 1117 G N 2.262 110.948 108.800 -0.190 0.000 2.246 1117 G HA2 -0.209 3.753 3.960 0.002 0.000 0.273 1117 G HA3 -0.209 3.753 3.960 0.002 0.000 0.273 1117 G C -0.141 174.605 174.900 -0.258 0.000 1.055 1117 G CA 0.039 45.033 45.100 -0.177 0.000 0.851 1117 G HN 0.343 nan 8.290 nan 0.000 0.500 1118 R N -0.510 119.740 120.500 -0.416 0.000 3.029 1118 R HA 0.754 5.095 4.340 0.002 0.000 0.239 1118 R C 0.110 176.220 176.300 -0.317 0.000 1.351 1118 R CA -0.777 55.011 56.100 -0.519 0.000 1.052 1118 R CB 0.689 30.192 30.300 -1.328 0.000 1.354 1118 R HN 0.461 nan 8.270 nan 0.000 0.499 1119 E N 0.096 120.201 120.200 -0.159 0.000 2.277 1119 E HA 0.500 4.852 4.350 0.002 0.000 0.266 1119 E C -0.921 175.774 176.600 0.159 0.000 0.901 1119 E CA -1.013 55.379 56.400 -0.013 0.000 0.782 1119 E CB 2.756 32.456 29.700 -0.001 0.000 1.228 1119 E HN 0.024 nan 8.360 nan 0.000 0.424 1120 V N 2.575 122.533 119.914 0.074 0.000 2.459 1120 V HA 0.354 4.476 4.120 0.002 0.000 0.295 1120 V C -1.020 175.060 176.094 -0.024 0.000 1.029 1120 V CA -0.613 61.757 62.300 0.118 0.000 0.874 1120 V CB 0.740 32.599 31.823 0.059 0.000 0.985 1120 V HN 0.503 nan 8.190 nan 0.000 0.438 1121 F N 4.632 124.564 119.950 -0.029 0.000 2.420 1121 F HA 0.566 5.094 4.527 0.002 0.000 0.342 1121 F C -0.085 175.653 175.800 -0.104 0.000 1.113 1121 F CA -0.661 57.296 58.000 -0.071 0.000 1.059 1121 F CB 1.681 40.669 39.000 -0.021 0.000 1.128 1121 F HN 0.287 nan 8.300 nan 0.000 0.475 1122 L N 5.589 126.763 121.223 -0.082 0.000 2.264 1122 L HA 0.485 4.827 4.340 0.002 0.000 0.289 1122 L C -0.984 175.939 176.870 0.089 0.000 1.044 1122 L CA -0.663 54.156 54.840 -0.035 0.000 0.807 1122 L CB 0.783 42.746 42.059 -0.159 0.000 1.192 1122 L HN 0.518 nan 8.230 nan 0.000 0.425 1123 L N 5.570 126.844 121.223 0.085 0.000 2.313 1123 L HA 0.410 4.752 4.340 0.002 0.000 0.282 1123 L C 0.933 177.908 176.870 0.175 0.000 1.092 1123 L CA 0.783 55.674 54.840 0.085 0.000 0.831 1123 L CB 0.823 42.823 42.059 -0.098 0.000 1.159 1123 L HN 0.941 nan 8.230 nan 0.000 0.442 1124 T N 1.117 115.787 114.554 0.194 0.000 3.412 1124 T HA 0.210 4.562 4.350 0.002 0.000 0.193 1124 T C 0.449 175.264 174.700 0.192 0.000 0.810 1124 T CA -0.092 62.132 62.100 0.206 0.000 1.910 1124 T CB -0.370 68.610 68.868 0.187 0.000 1.974 1124 T HN 0.583 nan 8.240 nan 0.000 0.443 1125 E N 0.366 120.649 120.200 0.139 0.000 2.266 1125 E HA 0.448 4.799 4.350 0.002 0.000 0.277 1125 E C -0.650 176.019 176.600 0.114 0.000 1.018 1125 E CA -0.490 55.979 56.400 0.116 0.000 0.840 1125 E CB 0.923 30.661 29.700 0.063 0.000 1.082 1125 E HN 0.416 nan 8.360 nan 0.000 0.395 1126 M N 1.696 121.372 119.600 0.127 0.000 2.368 1126 M HA 0.117 4.599 4.480 0.002 0.000 0.311 1126 M C 1.229 177.592 176.300 0.104 0.000 1.168 1126 M CA -0.287 55.116 55.300 0.170 0.000 1.044 1126 M CB 1.560 34.364 32.600 0.341 0.000 1.506 1126 M HN 0.666 nan 8.290 nan 0.000 0.475 1127 S N -1.057 114.740 115.700 0.163 0.000 2.501 1127 S HA 0.003 4.474 4.470 0.002 0.000 0.220 1127 S C 0.628 175.275 174.600 0.079 0.000 0.997 1127 S CA -0.094 58.163 58.200 0.094 0.000 0.919 1127 S CB -0.430 62.823 63.200 0.088 0.000 0.778 1127 S HN 0.771 nan 8.310 nan 0.000 0.523 1128 H N 1.016 120.095 119.070 0.014 0.000 2.546 1128 H HA 0.422 4.979 4.556 0.003 0.000 0.365 1128 H C -2.327 173.000 175.328 -0.003 0.000 1.220 1128 H CA -1.844 54.209 56.048 0.007 0.000 1.386 1128 H CB -0.496 29.275 29.762 0.014 0.000 1.510 1128 H HN -0.078 nan 8.280 nan 0.000 0.591 1129 P HA -0.092 nan 4.420 nan 0.000 0.215 1129 P C 1.712 178.866 177.300 -0.242 0.000 1.153 1129 P CA 2.277 65.292 63.100 -0.142 0.000 0.853 1129 P CB -0.379 31.295 31.700 -0.043 0.000 0.788 1130 G N -0.085 108.566 108.800 -0.248 0.000 2.498 1130 G HA2 -0.200 3.762 3.960 0.002 0.000 0.219 1130 G HA3 -0.200 3.762 3.960 0.002 0.000 0.219 1130 G C 1.568 176.267 174.900 -0.334 0.000 1.119 1130 G CA 0.678 45.666 45.100 -0.188 0.000 0.766 1130 G HN 0.334 nan 8.290 nan 0.000 0.552 1131 A N 0.824 123.224 122.820 -0.701 0.000 2.076 1131 A HA -0.029 4.292 4.320 0.002 0.000 0.220 1131 A C 2.069 179.524 177.584 -0.215 0.000 1.160 1131 A CA 1.665 53.469 52.037 -0.388 0.000 0.653 1131 A CB -0.271 18.503 19.000 -0.377 0.000 0.801 1131 A HN 0.490 nan 8.150 nan 0.000 0.455 1132 E N -0.731 119.332 120.200 -0.227 0.000 2.274 1132 E HA -0.100 4.252 4.350 0.002 0.000 0.194 1132 E C 1.883 178.349 176.600 -0.224 0.000 0.996 1132 E CA 0.867 57.163 56.400 -0.173 0.000 0.840 1132 E CB -0.214 29.396 29.700 -0.150 0.000 0.772 1132 E HN 0.705 nan 8.360 nan 0.000 0.491 1133 M N -0.790 118.607 119.600 -0.339 0.000 2.099 1133 M HA -0.091 4.390 4.480 0.002 0.000 0.262 1133 M C 1.155 176.944 176.300 -0.850 0.000 1.067 1133 M CA 1.798 56.699 55.300 -0.665 0.000 1.124 1133 M CB 0.047 32.106 32.600 -0.902 0.000 1.353 1133 M HN 0.129 nan 8.290 nan 0.000 0.410 1134 F N -2.148 117.774 119.950 -0.047 0.000 2.671 1134 F HA 0.246 4.775 4.527 0.003 0.000 0.303 1134 F C 1.803 177.630 175.800 0.046 0.000 0.935 1134 F CA -0.334 57.664 58.000 -0.003 0.000 1.136 1134 F CB 0.057 39.000 39.000 -0.095 0.000 0.929 1134 F HN -0.136 nan 8.300 nan 0.000 0.659 1135 I N 0.645 121.267 120.570 0.086 0.000 2.252 1135 I HA -0.258 3.914 4.170 0.002 0.000 0.245 1135 I C 2.568 178.789 176.117 0.173 0.000 1.102 1135 I CA 1.468 62.846 61.300 0.130 0.000 1.385 1135 I CB -0.357 37.668 38.000 0.042 0.000 1.064 1135 I HN 0.232 nan 8.210 nan 0.000 0.414 1136 Q N 1.099 120.940 119.800 0.069 0.000 2.061 1136 Q HA -0.210 4.132 4.340 0.002 0.000 0.204 1136 Q C 2.192 178.236 176.000 0.072 0.000 0.984 1136 Q CA 2.068 57.899 55.803 0.047 0.000 0.846 1136 Q CB -0.362 28.367 28.738 -0.014 0.000 0.902 1136 Q HN 0.561 nan 8.270 nan 0.000 0.421 1137 G N -0.517 108.336 108.800 0.088 0.000 2.470 1137 G HA2 -0.123 3.839 3.960 0.002 0.000 0.220 1137 G HA3 -0.123 3.839 3.960 0.002 0.000 0.220 1137 G C 1.136 176.104 174.900 0.114 0.000 1.121 1137 G CA 0.721 45.875 45.100 0.089 0.000 0.766 1137 G HN 0.470 nan 8.290 nan 0.000 0.553 1138 A N -0.021 122.908 122.820 0.182 0.000 2.303 1138 A HA 0.705 5.026 4.320 0.002 0.000 0.217 1138 A C 2.427 180.089 177.584 0.131 0.000 1.205 1138 A CA 1.164 53.290 52.037 0.148 0.000 0.875 1138 A CB -0.050 19.072 19.000 0.202 0.000 0.910 1138 A HN 0.463 nan 8.150 nan 0.000 0.501 1139 A N 0.737 123.640 122.820 0.139 0.000 1.933 1139 A HA -0.169 4.153 4.320 0.002 0.000 0.218 1139 A C 1.659 179.289 177.584 0.076 0.000 1.175 1139 A CA 1.946 54.056 52.037 0.122 0.000 0.628 1139 A CB -0.447 18.615 19.000 0.104 0.000 0.814 1139 A HN 0.389 nan 8.150 nan 0.000 0.444 1140 D N -0.210 120.216 120.400 0.044 0.000 2.117 1140 D HA -0.119 4.522 4.640 0.002 0.000 0.197 1140 D C 1.938 178.252 176.300 0.024 0.000 0.987 1140 D CA 1.524 55.534 54.000 0.018 0.000 0.829 1140 D CB -0.369 40.432 40.800 0.002 0.000 0.961 1140 D HN 0.662 nan 8.370 nan 0.000 0.460 1141 E N 0.018 120.235 120.200 0.029 0.000 2.106 1141 E HA -0.084 4.268 4.350 0.002 0.000 0.192 1141 E C 2.274 178.897 176.600 0.038 0.000 0.984 1141 E CA 0.375 56.788 56.400 0.021 0.000 0.806 1141 E CB 0.006 29.710 29.700 0.006 0.000 0.750 1141 E HN 0.304 nan 8.360 nan 0.000 0.458 1142 I N 1.075 121.683 120.570 0.062 0.000 2.226 1142 I HA -0.277 3.894 4.170 0.002 0.000 0.245 1142 I C 2.497 178.690 176.117 0.128 0.000 1.100 1142 I CA 0.943 62.300 61.300 0.096 0.000 1.374 1142 I CB -0.262 37.827 38.000 0.148 0.000 1.057 1142 I HN 0.105 nan 8.210 nan 0.000 0.413 1143 A N 0.760 123.648 122.820 0.112 0.000 1.902 1143 A HA -0.186 4.136 4.320 0.002 0.000 0.217 1143 A C 2.392 180.026 177.584 0.083 0.000 1.181 1143 A CA 1.350 53.452 52.037 0.108 0.000 0.623 1143 A CB -0.513 18.477 19.000 -0.016 0.000 0.818 1143 A HN 0.306 nan 8.150 nan 0.000 0.443 1144 R N -1.228 119.299 120.500 0.044 0.000 2.096 1144 R HA -0.094 4.247 4.340 0.002 0.000 0.235 1144 R C 2.334 178.670 176.300 0.059 0.000 1.127 1144 R CA 1.507 57.627 56.100 0.033 0.000 0.968 1144 R CB -0.443 29.866 30.300 0.015 0.000 0.861 1144 R HN 0.708 nan 8.270 nan 0.000 0.440 1145 M N 0.340 119.979 119.600 0.066 0.000 2.108 1145 M HA -0.124 4.358 4.480 0.002 0.000 0.261 1145 M C 2.064 178.421 176.300 0.095 0.000 1.066 1145 M CA 2.196 57.534 55.300 0.064 0.000 1.107 1145 M CB -0.425 32.206 32.600 0.052 0.000 1.356 1145 M HN 0.231 nan 8.290 nan 0.000 0.406 1146 G N -0.171 108.725 108.800 0.159 0.000 2.446 1146 G HA2 -0.203 3.759 3.960 0.002 0.000 0.217 1146 G HA3 -0.203 3.759 3.960 0.002 0.000 0.217 1146 G C 1.330 176.358 174.900 0.213 0.000 1.168 1146 G CA 1.196 46.422 45.100 0.210 0.000 0.771 1146 G HN 0.418 nan 8.290 nan 0.000 0.551 1147 V N 1.228 121.269 119.914 0.212 0.000 2.343 1147 V HA -0.192 3.929 4.120 0.002 0.000 0.247 1147 V C 2.443 178.589 176.094 0.087 0.000 1.051 1147 V CA 2.358 64.746 62.300 0.146 0.000 1.036 1147 V CB -0.519 31.346 31.823 0.071 0.000 0.654 1147 V HN 0.476 nan 8.190 nan 0.000 0.451 1148 D N -0.216 120.224 120.400 0.066 0.000 2.178 1148 D HA -0.137 4.505 4.640 0.002 0.000 0.201 1148 D C 1.786 178.109 176.300 0.039 0.000 0.980 1148 D CA 1.075 55.101 54.000 0.043 0.000 0.842 1148 D CB -0.110 40.710 40.800 0.034 0.000 0.948 1148 D HN 0.429 nan 8.370 nan 0.000 0.472 1149 L N -1.226 120.025 121.223 0.046 0.000 2.591 1149 L HA 0.267 4.609 4.340 0.002 0.000 0.228 1149 L C 1.606 178.490 176.870 0.025 0.000 1.133 1149 L CA 0.437 55.296 54.840 0.032 0.000 0.880 1149 L CB 0.022 42.099 42.059 0.029 0.000 1.033 1149 L HN 0.293 nan 8.230 nan 0.000 0.450 1150 G N 0.081 108.903 108.800 0.037 0.000 2.141 1150 G HA2 -0.240 3.722 3.960 0.002 0.000 0.242 1150 G HA3 -0.240 3.722 3.960 0.002 0.000 0.242 1150 G C 0.244 175.150 174.900 0.009 0.000 0.982 1150 G CA -0.022 45.094 45.100 0.027 0.000 0.662 1150 G HN 0.079 nan 8.290 nan 0.000 0.527 1151 V N 0.797 120.713 119.914 0.002 0.000 2.655 1151 V HA 0.309 4.430 4.120 0.002 0.000 0.300 1151 V C 1.261 177.314 176.094 -0.069 0.000 1.044 1151 V CA 0.630 62.855 62.300 -0.124 0.000 1.095 1151 V CB 1.490 33.145 31.823 -0.280 0.000 0.952 1151 V HN 0.246 nan 8.190 nan 0.000 0.485 1152 K N 2.389 122.697 120.400 -0.154 0.000 2.402 1152 K HA 0.298 4.619 4.320 0.002 0.000 0.204 1152 K C -0.110 176.461 176.600 -0.048 0.000 1.056 1152 K CA 0.044 56.330 56.287 -0.002 0.000 1.069 1152 K CB 0.447 32.931 32.500 -0.025 0.000 0.888 1152 K HN 0.590 nan 8.250 nan 0.000 0.546 1153 N N 0.499 118.943 118.700 -0.426 0.000 2.295 1153 N HA 0.315 5.057 4.740 0.002 0.000 0.293 1153 N C -1.198 173.953 175.510 -0.598 0.000 1.040 1153 N CA -0.353 52.376 53.050 -0.535 0.000 0.840 1153 N CB 1.614 39.271 38.487 -1.383 0.000 1.468 1153 N HN -0.143 nan 8.380 nan 0.000 0.478 1154 Y N -0.475 119.812 120.300 -0.022 0.000 2.609 1154 Y HA 0.545 5.096 4.550 0.003 0.000 0.342 1154 Y C -0.195 175.811 175.900 0.176 0.000 1.058 1154 Y CA -0.892 57.264 58.100 0.093 0.000 1.055 1154 Y CB 1.784 40.268 38.460 0.040 0.000 1.292 1154 Y HN 0.082 nan 8.280 nan 0.000 0.476 1155 V N 1.195 121.288 119.914 0.297 0.000 2.588 1155 V HA 0.938 5.059 4.120 0.002 0.000 0.304 1155 V C -0.124 176.054 176.094 0.140 0.000 1.042 1155 V CA -0.575 61.831 62.300 0.178 0.000 0.877 1155 V CB 1.500 33.393 31.823 0.117 0.000 0.996 1155 V HN 0.939 nan 8.190 nan 0.000 0.425 1156 G N 3.881 112.735 108.800 0.091 0.000 2.672 1156 G HA2 0.778 4.739 3.960 0.002 0.000 0.292 1156 G HA3 0.778 4.739 3.960 0.002 0.000 0.292 1156 G C -3.324 171.605 174.900 0.048 0.000 1.375 1156 G CA -1.475 43.665 45.100 0.067 0.000 0.890 1156 G HN 0.491 nan 8.290 nan 0.000 0.476 1157 P HA 0.180 nan 4.420 nan 0.000 0.287 1157 P C 0.661 177.979 177.300 0.029 0.000 1.294 1157 P CA -0.060 63.060 63.100 0.033 0.000 0.776 1157 P CB 2.103 33.819 31.700 0.027 0.000 0.889 1158 S N 3.110 118.830 115.700 0.034 0.000 2.402 1158 S HA -0.106 4.365 4.470 0.002 0.000 0.229 1158 S C 1.662 176.281 174.600 0.032 0.000 1.021 1158 S CA 2.041 60.264 58.200 0.038 0.000 0.974 1158 S CB -1.003 62.214 63.200 0.029 0.000 0.800 1158 S HN 0.625 nan 8.310 nan 0.000 0.484 1159 T N -0.500 114.067 114.554 0.022 0.000 3.051 1159 T HA 0.113 4.464 4.350 0.002 0.000 0.269 1159 T C 0.797 175.499 174.700 0.004 0.000 1.127 1159 T CA 0.365 62.472 62.100 0.013 0.000 1.107 1159 T CB -0.276 68.598 68.868 0.010 0.000 0.898 1159 T HN 0.345 nan 8.240 nan 0.000 0.517 1160 R N 1.098 121.598 120.500 0.000 0.000 2.629 1160 R HA 0.278 4.619 4.340 0.002 0.000 0.275 1160 R C -2.594 173.690 176.300 -0.027 0.000 1.719 1160 R CA -1.714 54.375 56.100 -0.017 0.000 1.472 1160 R CB 1.462 31.743 30.300 -0.032 0.000 1.237 1160 R HN 0.150 nan 8.270 nan 0.000 0.589 1161 P HA -0.222 nan 4.420 nan 0.000 0.220 1161 P C 1.264 178.446 177.300 -0.196 0.000 1.148 1161 P CA 1.012 64.115 63.100 0.005 0.000 0.803 1161 P CB 0.348 32.148 31.700 0.166 0.000 0.782 1162 E N 0.097 120.215 120.200 -0.137 0.000 2.150 1162 E HA -0.173 4.178 4.350 0.002 0.000 0.193 1162 E C 1.682 178.151 176.600 -0.219 0.000 0.985 1162 E CA 1.169 57.455 56.400 -0.190 0.000 0.814 1162 E CB -0.644 28.999 29.700 -0.096 0.000 0.752 1162 E HN 0.156 nan 8.360 nan 0.000 0.466 1163 R N 0.254 120.660 120.500 -0.157 0.000 2.093 1163 R HA 0.069 4.410 4.340 0.002 0.000 0.224 1163 R C 2.466 178.663 176.300 -0.171 0.000 1.101 1163 R CA 0.508 56.530 56.100 -0.130 0.000 0.979 1163 R CB -0.978 29.279 30.300 -0.073 0.000 0.877 1163 R HN 0.227 nan 8.270 nan 0.000 0.441 1164 L N 0.990 122.094 121.223 -0.199 0.000 2.083 1164 L HA -0.106 4.235 4.340 0.002 0.000 0.209 1164 L C 2.409 179.044 176.870 -0.392 0.000 1.083 1164 L CA 1.710 56.431 54.840 -0.198 0.000 0.752 1164 L CB -0.728 41.281 42.059 -0.084 0.000 0.899 1164 L HN 0.098 nan 8.230 nan 0.000 0.433 1165 S N -0.925 114.294 115.700 -0.801 0.000 2.368 1165 S HA -0.241 4.230 4.470 0.002 0.000 0.225 1165 S C 2.275 176.651 174.600 -0.373 0.000 1.030 1165 S CA 1.328 58.963 58.200 -0.942 0.000 0.999 1165 S CB -0.301 62.203 63.200 -1.160 0.000 0.844 1165 S HN 0.469 nan 8.310 nan 0.000 0.459 1166 R N 1.021 121.356 120.500 -0.275 0.000 2.096 1166 R HA 0.126 4.468 4.340 0.002 0.000 0.235 1166 R C 2.125 178.345 176.300 -0.132 0.000 1.127 1166 R CA 1.548 57.553 56.100 -0.158 0.000 0.968 1166 R CB -0.990 29.238 30.300 -0.121 0.000 0.861 1166 R HN 0.518 nan 8.270 nan 0.000 0.440 1167 L N -0.020 121.120 121.223 -0.139 0.000 2.056 1167 L HA -0.067 4.275 4.340 0.002 0.000 0.207 1167 L C 2.567 179.349 176.870 -0.148 0.000 1.078 1167 L CA 1.531 56.296 54.840 -0.125 0.000 0.749 1167 L CB -0.462 41.542 42.059 -0.092 0.000 0.901 1167 L HN 0.151 nan 8.230 nan 0.000 0.433 1168 R N 0.825 121.253 120.500 -0.120 0.000 2.096 1168 R HA -0.224 4.118 4.340 0.002 0.000 0.235 1168 R C 2.070 178.327 176.300 -0.071 0.000 1.127 1168 R CA 1.844 57.900 56.100 -0.072 0.000 0.968 1168 R CB -0.477 29.840 30.300 0.029 0.000 0.861 1168 R HN 0.442 nan 8.270 nan 0.000 0.440 1169 E N -0.182 119.973 120.200 -0.074 0.000 2.118 1169 E HA -0.185 4.167 4.350 0.002 0.000 0.195 1169 E C 1.828 178.388 176.600 -0.067 0.000 0.992 1169 E CA 1.687 58.054 56.400 -0.055 0.000 0.804 1169 E CB -0.123 29.543 29.700 -0.057 0.000 0.741 1169 E HN 0.509 nan 8.360 nan 0.000 0.458 1170 I N 1.323 121.835 120.570 -0.096 0.000 2.286 1170 I HA -0.199 3.972 4.170 0.002 0.000 0.245 1170 I C 2.528 178.563 176.117 -0.136 0.000 1.104 1170 I CA 0.859 62.099 61.300 -0.100 0.000 1.397 1170 I CB -0.222 37.717 38.000 -0.102 0.000 1.072 1170 I HN 0.283 nan 8.210 nan 0.000 0.417 1171 I N -1.118 119.316 120.570 -0.226 0.000 3.251 1171 I HA 0.330 4.502 4.170 0.002 0.000 0.277 1171 I C 1.062 177.098 176.117 -0.135 0.000 1.268 1171 I CA 0.360 61.481 61.300 -0.298 0.000 1.449 1171 I CB -0.806 36.765 38.000 -0.714 0.000 1.083 1171 I HN 0.232 nan 8.210 nan 0.000 0.464 1172 G N 1.700 110.451 108.800 -0.083 0.000 2.795 1172 G HA2 -0.203 3.759 3.960 0.002 0.000 0.664 1172 G HA3 -0.203 3.759 3.960 0.002 0.000 0.664 1172 G C 0.034 174.933 174.900 -0.001 0.000 1.381 1172 G CA -0.014 45.070 45.100 -0.027 0.000 0.853 1172 G HN 0.290 nan 8.290 nan 0.000 0.545 1173 Q N 0.053 119.866 119.800 0.020 0.000 2.378 1173 Q HA -0.001 4.341 4.340 0.002 0.000 0.205 1173 Q C 2.122 178.156 176.000 0.058 0.000 0.954 1173 Q CA 1.979 57.806 55.803 0.040 0.000 0.901 1173 Q CB -0.082 28.679 28.738 0.037 0.000 0.981 1173 Q HN 0.843 nan 8.270 nan 0.000 0.483 1174 D N -0.153 120.278 120.400 0.053 0.000 2.234 1174 D HA -0.025 4.617 4.640 0.002 0.000 0.205 1174 D C 0.434 176.794 176.300 0.100 0.000 0.962 1174 D CA 0.196 54.234 54.000 0.065 0.000 0.855 1174 D CB -0.193 40.635 40.800 0.046 0.000 0.951 1174 D HN -0.197 nan 8.370 nan 0.000 0.500 1175 S N -0.345 115.421 115.700 0.109 0.000 2.585 1175 S HA 0.271 4.743 4.470 0.002 0.000 0.273 1175 S C -0.441 174.307 174.600 0.247 0.000 1.339 1175 S CA -0.650 57.660 58.200 0.184 0.000 1.028 1175 S CB 0.417 63.720 63.200 0.173 0.000 0.906 1175 S HN 0.235 nan 8.310 nan 0.000 0.528 1176 F N 2.834 122.844 119.950 0.100 0.000 2.415 1176 F HA 0.628 5.156 4.527 0.002 0.000 0.348 1176 F C -0.776 175.128 175.800 0.173 0.000 1.119 1176 F CA -1.202 56.855 58.000 0.095 0.000 1.069 1176 F CB 0.757 39.778 39.000 0.033 0.000 1.124 1176 F HN 0.324 nan 8.300 nan 0.000 0.472 1177 L N 8.859 129.920 121.223 -0.270 0.000 2.376 1177 L HA 0.614 4.955 4.340 0.002 0.000 0.275 1177 L C -1.111 175.571 176.870 -0.312 0.000 0.987 1177 L CA -0.697 54.061 54.840 -0.138 0.000 0.828 1177 L CB 1.342 43.388 42.059 -0.022 0.000 1.249 1177 L HN 0.587 nan 8.230 nan 0.000 0.409 1178 I N 0.934 121.413 120.570 -0.152 0.000 2.693 1178 I HA 0.832 5.004 4.170 0.002 0.000 0.303 1178 I C -0.654 175.443 176.117 -0.033 0.000 1.025 1178 I CA -0.553 60.661 61.300 -0.142 0.000 1.086 1178 I CB 2.189 40.117 38.000 -0.121 0.000 1.268 1178 I HN 0.625 nan 8.210 nan 0.000 0.440 1179 S N 5.487 121.169 115.700 -0.030 0.000 2.736 1179 S HA 0.644 5.115 4.470 0.002 0.000 0.285 1179 S C -2.840 171.761 174.600 0.002 0.000 1.163 1179 S CA -1.036 57.165 58.200 0.002 0.000 1.025 1179 S CB 1.765 64.976 63.200 0.019 0.000 1.030 1179 S HN 0.664 nan 8.310 nan 0.000 0.486 1180 P HA 0.613 nan 4.420 nan 0.000 0.285 1180 P C 0.465 177.777 177.300 0.020 0.000 1.285 1180 P CA 0.035 63.140 63.100 0.009 0.000 0.854 1180 P CB 1.232 32.937 31.700 0.008 0.000 1.180 1181 G N -1.323 107.487 108.800 0.016 0.000 2.148 1181 G HA2 -0.137 3.825 3.960 0.002 0.000 0.203 1181 G HA3 -0.137 3.825 3.960 0.002 0.000 0.203 1181 G C -0.321 174.583 174.900 0.007 0.000 0.993 1181 G CA -0.255 44.857 45.100 0.019 0.000 0.661 1181 G HN 0.478 nan 8.290 nan 0.000 0.518 1182 V N 0.699 120.612 119.914 -0.002 0.000 2.498 1182 V HA 0.679 4.800 4.120 0.002 0.000 0.279 1182 V C 1.544 177.623 176.094 -0.024 0.000 1.048 1182 V CA 1.294 63.588 62.300 -0.009 0.000 0.967 1182 V CB 0.593 32.410 31.823 -0.010 0.000 0.988 1182 V HN 1.964 nan 8.190 nan 0.000 0.473 1183 G N 4.922 113.707 108.800 -0.026 0.000 3.226 1183 G HA2 -0.202 3.760 3.960 0.002 0.000 0.270 1183 G HA3 -0.202 3.760 3.960 0.002 0.000 0.270 1183 G C 1.153 176.030 174.900 -0.039 0.000 1.592 1183 G CA 0.331 45.407 45.100 -0.040 0.000 1.055 1183 G HN 1.322 nan 8.290 nan 0.000 0.582 1184 A N -0.109 122.679 122.820 -0.054 0.000 1.917 1184 A HA -0.044 4.277 4.320 0.002 0.000 0.219 1184 A C 2.217 179.786 177.584 -0.025 0.000 1.182 1184 A CA 2.612 54.620 52.037 -0.049 0.000 0.633 1184 A CB -0.580 18.377 19.000 -0.072 0.000 0.819 1184 A HN 0.769 nan 8.150 nan 0.000 0.448 1185 Q N -2.116 117.675 119.800 -0.014 0.000 2.444 1185 Q HA 0.260 4.601 4.340 0.002 0.000 0.206 1185 Q C 1.211 177.212 176.000 0.002 0.000 0.948 1185 Q CA 0.452 56.257 55.803 0.003 0.000 0.946 1185 Q CB 0.180 28.928 28.738 0.018 0.000 1.027 1185 Q HN 0.908 nan 8.270 nan 0.000 0.513 1186 G N -0.052 108.745 108.800 -0.006 0.000 2.231 1186 G HA2 -0.197 3.765 3.960 0.002 0.000 0.206 1186 G HA3 -0.197 3.765 3.960 0.002 0.000 0.206 1186 G C 0.390 175.289 174.900 -0.001 0.000 0.996 1186 G CA -0.487 44.610 45.100 -0.004 0.000 0.645 1186 G HN 0.509 nan 8.290 nan 0.000 0.498 1187 G N -0.038 108.763 108.800 0.002 0.000 2.527 1187 G HA2 0.462 4.423 3.960 0.002 0.000 0.248 1187 G HA3 0.462 4.423 3.960 0.002 0.000 0.248 1187 G C -0.596 174.305 174.900 0.002 0.000 1.231 1187 G CA 0.643 45.747 45.100 0.008 0.000 0.838 1187 G HN 0.405 nan 8.290 nan 0.000 0.570 1188 D N 0.972 121.377 120.400 0.008 0.000 2.217 1188 D HA 0.433 5.074 4.640 0.002 0.000 0.243 1188 D C -1.414 174.886 176.300 -0.001 0.000 1.054 1188 D CA -1.850 52.150 54.000 0.001 0.000 0.838 1188 D CB 2.319 43.121 40.800 0.003 0.000 1.162 1188 D HN 0.010 nan 8.370 nan 0.000 0.472 1189 P HA -0.057 nan 4.420 nan 0.000 0.213 1189 P C 1.320 178.610 177.300 -0.017 0.000 1.170 1189 P CA 1.329 64.421 63.100 -0.013 0.000 0.902 1189 P CB 0.093 31.781 31.700 -0.020 0.000 0.789 1190 G N -0.019 108.767 108.800 -0.023 0.000 2.421 1190 G HA2 -0.238 3.724 3.960 0.002 0.000 0.216 1190 G HA3 -0.238 3.724 3.960 0.002 0.000 0.216 1190 G C 1.526 176.395 174.900 -0.052 0.000 1.171 1190 G CA 0.640 45.718 45.100 -0.037 0.000 0.775 1190 G HN 0.203 nan 8.290 nan 0.000 0.543 1191 E N 0.400 120.582 120.200 -0.030 0.000 2.110 1191 E HA -0.089 4.263 4.350 0.002 0.000 0.193 1191 E C 2.768 179.365 176.600 -0.006 0.000 0.988 1191 E CA 1.361 57.746 56.400 -0.025 0.000 0.804 1191 E CB -0.652 29.065 29.700 0.028 0.000 0.745 1191 E HN 0.343 nan 8.360 nan 0.000 0.458 1192 T N 1.746 116.317 114.554 0.028 0.000 2.821 1192 T HA -0.052 4.299 4.350 0.002 0.000 0.267 1192 T C 1.949 176.665 174.700 0.028 0.000 1.046 1192 T CA 0.604 62.749 62.100 0.074 0.000 1.139 1192 T CB -0.118 68.779 68.868 0.050 0.000 0.871 1192 T HN 0.101 nan 8.240 nan 0.000 0.454 1193 L N 0.567 121.768 121.223 -0.036 0.000 2.622 1193 L HA 0.088 4.430 4.340 0.002 0.000 0.233 1193 L C 2.520 179.296 176.870 -0.156 0.000 1.156 1193 L CA 0.507 55.310 54.840 -0.061 0.000 0.866 1193 L CB -0.360 41.673 42.059 -0.043 0.000 0.980 1193 L HN 0.160 nan 8.230 nan 0.000 0.448 1194 R N -0.683 119.626 120.500 -0.318 0.000 2.148 1194 R HA -0.070 4.271 4.340 0.002 0.000 0.227 1194 R C 1.434 177.287 176.300 -0.745 0.000 1.103 1194 R CA 1.365 57.089 56.100 -0.627 0.000 0.983 1194 R CB 0.025 29.698 30.300 -1.044 0.000 0.874 1194 R HN 0.327 nan 8.270 nan 0.000 0.451 1195 F N -1.046 118.896 119.950 -0.013 0.000 2.640 1195 F HA 0.359 4.888 4.527 0.002 0.000 0.285 1195 F C 0.949 176.733 175.800 -0.027 0.000 1.031 1195 F CA -0.620 57.369 58.000 -0.018 0.000 1.240 1195 F CB 0.188 39.176 39.000 -0.021 0.000 1.011 1195 F HN -0.140 nan 8.300 nan 0.000 0.656 1196 A N 0.518 123.414 122.820 0.127 0.000 2.293 1196 A HA 0.267 4.589 4.320 0.002 0.000 0.302 1196 A C 0.590 178.163 177.584 -0.018 0.000 1.119 1196 A CA -0.375 51.680 52.037 0.030 0.000 0.823 1196 A CB 0.268 19.276 19.000 0.013 0.000 1.097 1196 A HN 0.223 nan 8.150 nan 0.000 0.491 1197 D N 0.217 120.565 120.400 -0.087 0.000 2.194 1197 D HA 0.223 4.865 4.640 0.002 0.000 0.204 1197 D C 0.661 176.948 176.300 -0.021 0.000 0.964 1197 D CA 1.764 55.742 54.000 -0.037 0.000 0.846 1197 D CB 0.268 41.053 40.800 -0.025 0.000 0.962 1197 D HN 0.665 nan 8.370 nan 0.000 0.490 1198 A N 0.520 123.273 122.820 -0.110 0.000 2.572 1198 A HA 0.604 4.926 4.320 0.002 0.000 0.295 1198 A C -0.863 176.696 177.584 -0.042 0.000 1.072 1198 A CA -0.809 51.210 52.037 -0.030 0.000 0.691 1198 A CB 1.298 20.318 19.000 0.034 0.000 1.291 1198 A HN 0.104 nan 8.150 nan 0.000 0.404 1199 I N -0.828 119.737 120.570 -0.008 0.000 2.525 1199 I HA 0.738 4.909 4.170 0.002 0.000 0.301 1199 I C -0.816 175.297 176.117 -0.006 0.000 0.992 1199 I CA -0.822 60.472 61.300 -0.009 0.000 1.162 1199 I CB 1.536 39.534 38.000 -0.003 0.000 1.332 1199 I HN 0.466 nan 8.210 nan 0.000 0.458 1200 I N 5.363 125.926 120.570 -0.012 0.000 2.359 1200 I HA 0.472 4.643 4.170 0.002 0.000 0.294 1200 I C -0.657 175.458 176.117 -0.003 0.000 0.987 1200 I CA -0.801 60.492 61.300 -0.010 0.000 1.225 1200 I CB 1.886 39.872 38.000 -0.023 0.000 1.366 1200 I HN 0.352 nan 8.210 nan 0.000 0.466 1201 V N 5.483 125.399 119.914 0.004 0.000 2.623 1201 V HA 0.545 4.667 4.120 0.002 0.000 0.304 1201 V C 0.436 176.540 176.094 0.016 0.000 1.054 1201 V CA -0.324 61.972 62.300 -0.006 0.000 0.882 1201 V CB 1.395 33.206 31.823 -0.020 0.000 1.002 1201 V HN 0.964 nan 8.190 nan 0.000 0.424 1202 G N 3.087 111.881 108.800 -0.010 0.000 2.508 1202 G HA2 0.124 4.086 3.960 0.002 0.000 0.217 1202 G HA3 0.124 4.086 3.960 0.002 0.000 0.217 1202 G C 1.076 175.693 174.900 -0.473 0.000 2.004 1202 G CA -0.115 44.999 45.100 0.024 0.000 0.750 1202 G HN 0.540 nan 8.290 nan 0.000 0.730 1203 R N 0.597 120.663 120.500 -0.725 0.000 2.103 1203 R HA -0.077 4.265 4.340 0.002 0.000 0.242 1203 R C 2.862 178.871 176.300 -0.485 0.000 1.142 1203 R CA 1.642 57.185 56.100 -0.927 0.000 0.960 1203 R CB -0.436 29.572 30.300 -0.487 0.000 0.858 1203 R HN 0.300 nan 8.270 nan 0.000 0.439 1204 S N 0.385 115.921 115.700 -0.274 0.000 2.402 1204 S HA -0.125 4.346 4.470 0.002 0.000 0.233 1204 S C 1.810 176.325 174.600 -0.142 0.000 1.030 1204 S CA 1.144 59.246 58.200 -0.164 0.000 1.003 1204 S CB -0.090 63.044 63.200 -0.109 0.000 0.813 1204 S HN 0.255 nan 8.310 nan 0.000 0.477 1205 I N -0.250 120.231 120.570 -0.149 0.000 2.685 1205 I HA -0.026 4.145 4.170 0.002 0.000 0.251 1205 I C 2.098 178.200 176.117 -0.023 0.000 1.102 1205 I CA 0.598 61.857 61.300 -0.068 0.000 1.442 1205 I CB -0.303 37.689 38.000 -0.013 0.000 1.194 1205 I HN 0.379 nan 8.210 nan 0.000 0.448 1206 Y N 0.664 120.962 120.300 -0.004 0.000 2.561 1206 Y HA 0.163 4.715 4.550 0.003 0.000 0.291 1206 Y C 1.638 177.542 175.900 0.007 0.000 1.141 1206 Y CA 0.686 58.789 58.100 0.005 0.000 1.303 1206 Y CB -0.840 37.627 38.460 0.013 0.000 1.015 1206 Y HN 0.044 nan 8.280 nan 0.000 0.547 1207 L N 0.548 121.725 121.223 -0.078 0.000 2.640 1207 L HA 0.462 4.803 4.340 0.002 0.000 0.230 1207 L C 1.296 178.157 176.870 -0.014 0.000 1.123 1207 L CA -0.183 54.654 54.840 -0.006 0.000 0.900 1207 L CB -0.263 41.744 42.059 -0.087 0.000 1.146 1207 L HN 0.261 nan 8.230 nan 0.000 0.484 1208 A N 0.043 122.846 122.820 -0.028 0.000 2.425 1208 A HA 0.017 4.338 4.320 0.002 0.000 0.242 1208 A C 0.773 178.359 177.584 0.003 0.000 1.077 1208 A CA -0.210 51.814 52.037 -0.022 0.000 0.781 1208 A CB 0.258 19.238 19.000 -0.032 0.000 1.020 1208 A HN 0.143 nan 8.150 nan 0.000 0.494 1209 D N 0.088 120.487 120.400 -0.001 0.000 2.178 1209 D HA -0.077 4.564 4.640 0.002 0.000 0.201 1209 D C 0.186 176.494 176.300 0.012 0.000 0.980 1209 D CA 1.542 55.547 54.000 0.008 0.000 0.842 1209 D CB 0.111 40.913 40.800 0.003 0.000 0.948 1209 D HN 0.505 nan 8.370 nan 0.000 0.472 1210 N N -0.625 118.077 118.700 0.005 0.000 2.664 1210 N HA 0.147 4.888 4.740 0.002 0.000 0.257 1210 N C -2.285 173.226 175.510 0.002 0.000 1.108 1210 N CA -1.724 51.331 53.050 0.009 0.000 0.822 1210 N CB 1.837 40.327 38.487 0.005 0.000 1.199 1210 N HN -0.267 nan 8.380 nan 0.000 0.529 1211 P HA -0.085 nan 4.420 nan 0.000 0.215 1211 P C 1.015 178.315 177.300 0.001 0.000 1.153 1211 P CA 1.318 64.427 63.100 0.015 0.000 0.853 1211 P CB 0.381 32.109 31.700 0.047 0.000 0.788 1212 A N -0.113 122.728 122.820 0.035 0.000 1.902 1212 A HA -0.112 4.210 4.320 0.002 0.000 0.217 1212 A C 2.314 179.849 177.584 -0.082 0.000 1.181 1212 A CA 2.077 54.157 52.037 0.071 0.000 0.623 1212 A CB -1.578 17.533 19.000 0.184 0.000 0.818 1212 A HN 0.198 nan 8.150 nan 0.000 0.443 1213 A N -0.218 122.572 122.820 -0.049 0.000 1.930 1213 A HA 0.205 4.526 4.320 0.002 0.000 0.217 1213 A C 2.484 179.990 177.584 -0.131 0.000 1.175 1213 A CA 1.939 53.926 52.037 -0.083 0.000 0.627 1213 A CB -0.935 18.043 19.000 -0.037 0.000 0.815 1213 A HN 1.004 nan 8.150 nan 0.000 0.443 1214 A N -0.028 122.729 122.820 -0.105 0.000 1.877 1214 A HA 0.164 4.485 4.320 0.002 0.000 0.216 1214 A C 2.515 180.001 177.584 -0.163 0.000 1.186 1214 A CA 2.083 54.055 52.037 -0.109 0.000 0.620 1214 A CB -1.044 17.909 19.000 -0.078 0.000 0.822 1214 A HN 1.034 nan 8.150 nan 0.000 0.443 1215 A N -0.123 122.568 122.820 -0.214 0.000 1.902 1215 A HA 0.146 4.467 4.320 0.002 0.000 0.217 1215 A C 2.512 179.798 177.584 -0.497 0.000 1.181 1215 A CA 2.164 54.023 52.037 -0.297 0.000 0.623 1215 A CB -1.044 17.797 19.000 -0.265 0.000 0.818 1215 A HN 1.080 nan 8.150 nan 0.000 0.443 1216 A N -0.488 121.889 122.820 -0.737 0.000 1.902 1216 A HA 0.114 4.436 4.320 0.002 0.000 0.217 1216 A C 2.411 179.830 177.584 -0.275 0.000 1.181 1216 A CA 1.947 53.587 52.037 -0.662 0.000 0.623 1216 A CB -1.387 17.314 19.000 -0.497 0.000 0.818 1216 A HN 0.737 nan 8.150 nan 0.000 0.443 1217 G N 0.005 108.684 108.800 -0.202 0.000 2.418 1217 G HA2 -0.198 3.763 3.960 0.002 0.000 0.217 1217 G HA3 -0.198 3.763 3.960 0.002 0.000 0.217 1217 G C 1.530 176.370 174.900 -0.099 0.000 1.158 1217 G CA 1.148 46.178 45.100 -0.117 0.000 0.771 1217 G HN 0.475 nan 8.290 nan 0.000 0.545 1218 I N 0.765 121.267 120.570 -0.114 0.000 2.179 1218 I HA -0.137 4.035 4.170 0.002 0.000 0.242 1218 I C 2.528 178.607 176.117 -0.064 0.000 1.088 1218 I CA 0.514 61.767 61.300 -0.080 0.000 1.357 1218 I CB -0.108 37.846 38.000 -0.077 0.000 1.051 1218 I HN 0.068 nan 8.210 nan 0.000 0.409 1219 I N 0.449 120.969 120.570 -0.083 0.000 2.226 1219 I HA -0.242 3.929 4.170 0.002 0.000 0.245 1219 I C 2.557 178.662 176.117 -0.020 0.000 1.100 1219 I CA 1.506 62.786 61.300 -0.034 0.000 1.374 1219 I CB -1.378 36.617 38.000 -0.009 0.000 1.057 1219 I HN 0.276 nan 8.210 nan 0.000 0.413 1220 E N 0.927 121.105 120.200 -0.037 0.000 2.085 1220 E HA -0.168 4.183 4.350 0.002 0.000 0.194 1220 E C 2.367 178.956 176.600 -0.019 0.000 0.994 1220 E CA 1.729 58.117 56.400 -0.020 0.000 0.801 1220 E CB -0.332 29.352 29.700 -0.027 0.000 0.743 1220 E HN 0.599 nan 8.360 nan 0.000 0.453 1221 S N 0.069 115.753 115.700 -0.027 0.000 2.423 1221 S HA -0.030 4.441 4.470 0.002 0.000 0.231 1221 S C 2.160 176.749 174.600 -0.019 0.000 1.014 1221 S CA 0.548 58.734 58.200 -0.024 0.000 0.965 1221 S CB -0.345 62.838 63.200 -0.028 0.000 0.785 1221 S HN 0.168 nan 8.310 nan 0.000 0.495 1222 I N 1.375 121.935 120.570 -0.016 0.000 2.277 1222 I HA -0.074 4.098 4.170 0.002 0.000 0.243 1222 I C 2.655 178.770 176.117 -0.004 0.000 1.094 1222 I CA 1.020 62.314 61.300 -0.010 0.000 1.393 1222 I CB -0.256 37.744 38.000 -0.001 0.000 1.078 1222 I HN 0.237 nan 8.210 nan 0.000 0.417 1223 K N 0.757 121.158 120.400 0.003 0.000 2.113 1223 K HA -0.211 4.110 4.320 0.002 0.000 0.208 1223 K C 1.526 178.127 176.600 0.000 0.000 1.047 1223 K CA 1.557 57.849 56.287 0.007 0.000 0.928 1223 K CB -0.177 32.331 32.500 0.014 0.000 0.716 1223 K HN 0.304 nan 8.250 nan 0.000 0.446 1224 D N 0.776 121.173 120.400 -0.005 0.000 2.264 1224 D HA -0.052 4.589 4.640 0.002 0.000 0.208 1224 D C 1.019 177.311 176.300 -0.013 0.000 0.966 1224 D CA 0.648 54.643 54.000 -0.008 0.000 0.864 1224 D CB -0.080 40.714 40.800 -0.011 0.000 0.933 1224 D HN 0.132 nan 8.370 nan 0.000 0.499 1225 L N 0.000 121.213 121.223 -0.016 0.000 2.949 1225 L HA 0.000 4.341 4.340 0.002 0.000 0.249 1225 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 1225 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 1225 L HN 0.000 nan 8.230 nan 0.000 0.502