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 1bs6_1_C DATA FIRST_RESID 1001 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRLKARA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1001 S HA 0.000 nan 4.470 nan 0.000 0.327 1001 S C 0.000 174.620 174.600 0.033 0.000 1.055 1001 S CA 0.000 58.218 58.200 0.030 0.000 1.107 1001 S CB 0.000 63.212 63.200 0.020 0.000 0.593 1002 V N 3.455 123.388 119.914 0.031 0.000 2.432 1002 V HA 0.332 4.452 4.120 0.000 0.000 0.271 1002 V C 0.093 176.196 176.094 0.015 0.000 1.046 1002 V CA -0.322 61.995 62.300 0.030 0.000 0.945 1002 V CB 0.269 32.114 31.823 0.035 0.000 0.992 1002 V HN 0.681 nan 8.190 nan 0.000 0.471 1003 L N 3.947 125.173 121.223 0.006 0.000 2.379 1003 L HA 0.465 4.805 4.340 0.000 0.000 0.269 1003 L C 0.457 177.323 176.870 -0.008 0.000 1.084 1003 L CA -0.435 54.401 54.840 -0.008 0.000 0.802 1003 L CB 0.751 42.796 42.059 -0.023 0.000 1.175 1003 L HN 0.584 nan 8.230 nan 0.000 0.448 1004 Q N 1.191 120.982 119.800 -0.015 0.000 2.304 1004 Q HA 0.254 4.594 4.340 0.000 0.000 0.260 1004 Q C -1.138 174.851 176.000 -0.018 0.000 0.965 1004 Q CA -0.443 55.348 55.803 -0.019 0.000 0.898 1004 Q CB 1.505 30.224 28.738 -0.033 0.000 1.196 1004 Q HN 0.419 nan 8.270 nan 0.000 0.402 1005 V N 6.048 125.966 119.914 0.006 0.000 2.432 1005 V HA 0.208 4.328 4.120 0.000 0.000 0.275 1005 V C 0.372 176.500 176.094 0.058 0.000 1.043 1005 V CA -0.426 61.899 62.300 0.042 0.000 0.925 1005 V CB 0.961 32.845 31.823 0.101 0.000 0.985 1005 V HN 0.711 nan 8.190 nan 0.000 0.466 1006 L N 5.677 126.931 121.223 0.050 0.000 2.439 1006 L HA 0.390 4.730 4.340 0.000 0.000 0.269 1006 L C 0.293 177.307 176.870 0.239 0.000 1.179 1006 L CA -0.038 54.837 54.840 0.058 0.000 0.828 1006 L CB 0.040 42.123 42.059 0.039 0.000 1.106 1006 L HN 0.648 nan 8.230 nan 0.000 0.467 1007 H N 1.762 120.835 119.070 0.004 0.000 2.616 1007 H HA 0.455 5.011 4.556 0.000 0.000 0.353 1007 H C -0.199 175.132 175.328 0.004 0.000 1.170 1007 H CA -1.222 54.832 56.048 0.009 0.000 1.212 1007 H CB 2.301 32.070 29.762 0.012 0.000 1.653 1007 H HN 0.534 nan 8.280 nan 0.000 0.537 1008 I N 0.711 121.354 120.570 0.121 0.000 2.692 1008 I HA 0.137 4.307 4.170 0.000 0.000 0.284 1008 I C -2.045 174.108 176.117 0.060 0.000 1.159 1008 I CA -1.590 59.741 61.300 0.052 0.000 1.423 1008 I CB 0.543 38.540 38.000 -0.006 0.000 1.380 1008 I HN 0.450 nan 8.210 nan 0.000 0.580 1009 P HA 0.154 nan 4.420 nan 0.000 0.263 1009 P C -0.429 176.879 177.300 0.012 0.000 1.821 1009 P CA -0.179 62.928 63.100 0.011 0.000 1.186 1009 P CB 0.011 31.710 31.700 -0.000 0.000 1.623 1010 D N 1.507 121.923 120.400 0.026 0.000 2.533 1010 D HA -0.072 4.568 4.640 0.000 0.000 0.236 1010 D C 1.021 177.328 176.300 0.012 0.000 1.137 1010 D CA 0.600 54.612 54.000 0.020 0.000 0.867 1010 D CB 1.071 41.889 40.800 0.030 0.000 1.170 1010 D HN 0.211 nan 8.370 nan 0.000 0.474 1011 E N 3.221 123.421 120.200 0.001 0.000 2.274 1011 E HA -0.120 4.230 4.350 0.000 0.000 0.194 1011 E C 1.565 178.156 176.600 -0.015 0.000 0.996 1011 E CA 0.387 56.780 56.400 -0.011 0.000 0.840 1011 E CB 0.240 29.928 29.700 -0.019 0.000 0.772 1011 E HN 0.419 nan 8.360 nan 0.000 0.491 1012 R N 0.289 120.793 120.500 0.006 0.000 2.276 1012 R HA 0.002 4.342 4.340 0.000 0.000 0.203 1012 R C 1.656 178.001 176.300 0.076 0.000 1.017 1012 R CA 0.073 56.183 56.100 0.018 0.000 1.010 1012 R CB 0.080 30.431 30.300 0.085 0.000 0.900 1012 R HN 0.021 nan 8.270 nan 0.000 0.469 1013 L N 0.749 122.009 121.223 0.060 0.000 2.465 1013 L HA -0.080 4.260 4.340 0.000 0.000 0.224 1013 L C 1.384 178.287 176.870 0.055 0.000 1.145 1013 L CA 1.573 56.457 54.840 0.073 0.000 0.834 1013 L CB -0.277 41.817 42.059 0.059 0.000 0.944 1013 L HN 0.098 nan 8.230 nan 0.000 0.451 1014 R N -0.588 119.918 120.500 0.010 0.000 2.468 1014 R HA 0.170 4.510 4.340 0.000 0.000 0.280 1014 R C 0.183 176.461 176.300 -0.036 0.000 0.963 1014 R CA -0.176 55.917 56.100 -0.012 0.000 1.083 1014 R CB 0.285 30.568 30.300 -0.029 0.000 1.200 1014 R HN 0.230 nan 8.270 nan 0.000 0.541 1015 K N 1.290 121.654 120.400 -0.061 0.000 2.185 1015 K HA 0.274 4.594 4.320 0.000 0.000 0.271 1015 K C -0.227 176.350 176.600 -0.038 0.000 1.013 1015 K CA -0.341 55.866 56.287 -0.133 0.000 0.943 1015 K CB 1.963 34.201 32.500 -0.437 0.000 0.998 1015 K HN -0.217 nan 8.250 nan 0.000 0.468 1016 V N 2.943 122.834 119.914 -0.039 0.000 2.406 1016 V HA 0.218 4.338 4.120 0.000 0.000 0.272 1016 V C 0.219 176.333 176.094 0.033 0.000 1.043 1016 V CA -0.647 61.656 62.300 0.005 0.000 0.915 1016 V CB 0.993 32.811 31.823 -0.008 0.000 0.988 1016 V HN 0.897 nan 8.190 nan 0.000 0.466 1017 A N 6.055 128.918 122.820 0.071 0.000 2.351 1017 A HA 0.502 4.822 4.320 0.000 0.000 0.257 1017 A C 0.221 177.836 177.584 0.052 0.000 1.087 1017 A CA -0.350 51.741 52.037 0.090 0.000 0.798 1017 A CB 0.310 19.360 19.000 0.084 0.000 1.033 1017 A HN 0.830 nan 8.150 nan 0.000 0.488 1018 K N 1.983 122.414 120.400 0.051 0.000 2.098 1018 K HA 0.446 4.766 4.320 0.000 0.000 0.258 1018 K C -2.559 174.055 176.600 0.024 0.000 0.973 1018 K CA -1.777 54.528 56.287 0.031 0.000 0.898 1018 K CB 0.897 33.414 32.500 0.030 0.000 1.057 1018 K HN 0.494 nan 8.250 nan 0.000 0.447 1019 P HA 0.002 nan 4.420 nan 0.000 0.272 1019 P C -0.364 176.943 177.300 0.012 0.000 1.223 1019 P CA -0.351 62.755 63.100 0.011 0.000 0.784 1019 P CB 0.521 32.225 31.700 0.006 0.000 0.923 1020 V N 2.965 122.885 119.914 0.011 0.000 2.479 1020 V HA -0.039 4.081 4.120 0.000 0.000 0.281 1020 V C 2.022 178.123 176.094 0.012 0.000 1.031 1020 V CA 0.518 62.826 62.300 0.012 0.000 1.038 1020 V CB 0.139 31.970 31.823 0.013 0.000 0.981 1020 V HN 0.724 nan 8.190 nan 0.000 0.478 1021 E N 4.111 124.318 120.200 0.012 0.000 2.051 1021 E HA -0.054 4.296 4.350 0.000 0.000 0.189 1021 E C 0.718 177.326 176.600 0.013 0.000 0.979 1021 E CA 0.758 57.164 56.400 0.011 0.000 0.803 1021 E CB 0.433 30.139 29.700 0.010 0.000 0.761 1021 E HN 0.790 nan 8.360 nan 0.000 0.451 1022 E N 0.153 120.361 120.200 0.014 0.000 2.278 1022 E HA 0.244 4.594 4.350 0.000 0.000 0.272 1022 E C -1.652 174.959 176.600 0.019 0.000 0.890 1022 E CA -0.496 55.914 56.400 0.016 0.000 0.770 1022 E CB 2.277 31.986 29.700 0.014 0.000 1.212 1022 E HN -0.073 nan 8.360 nan 0.000 0.415 1023 V N 5.764 125.692 119.914 0.024 0.000 2.356 1023 V HA 0.193 4.313 4.120 0.000 0.000 0.258 1023 V C -0.106 176.003 176.094 0.026 0.000 1.065 1023 V CA -0.178 62.139 62.300 0.028 0.000 0.935 1023 V CB -0.278 31.568 31.823 0.038 0.000 1.061 1023 V HN 0.631 nan 8.190 nan 0.000 0.484 1024 N N 4.358 123.072 118.700 0.023 0.000 3.283 1024 N HA 0.599 5.339 4.740 0.000 0.000 0.338 1024 N C 0.841 176.364 175.510 0.022 0.000 1.517 1024 N CA -0.235 52.827 53.050 0.021 0.000 0.733 1024 N CB 1.054 39.551 38.487 0.017 0.000 1.797 1024 N HN 0.236 nan 8.380 nan 0.000 0.637 1025 A N -0.755 122.077 122.820 0.019 0.000 2.019 1025 A HA -0.157 4.163 4.320 0.000 0.000 0.219 1025 A C 1.794 179.389 177.584 0.019 0.000 1.164 1025 A CA 1.602 53.651 52.037 0.020 0.000 0.644 1025 A CB -0.974 18.036 19.000 0.017 0.000 0.805 1025 A HN 0.802 nan 8.150 nan 0.000 0.449 1026 E N -0.103 120.106 120.200 0.015 0.000 2.072 1026 E HA -0.158 4.192 4.350 0.000 0.000 0.191 1026 E C 1.646 178.254 176.600 0.013 0.000 0.985 1026 E CA 1.219 57.627 56.400 0.013 0.000 0.801 1026 E CB -0.107 29.598 29.700 0.010 0.000 0.750 1026 E HN 0.498 nan 8.360 nan 0.000 0.452 1027 I N 1.155 121.735 120.570 0.016 0.000 2.546 1027 I HA -0.193 3.977 4.170 0.000 0.000 0.255 1027 I C 2.232 178.365 176.117 0.026 0.000 1.163 1027 I CA 1.198 62.508 61.300 0.017 0.000 1.457 1027 I CB -0.984 37.029 38.000 0.020 0.000 1.092 1027 I HN 0.224 nan 8.210 nan 0.000 0.434 1028 Q N -0.009 119.810 119.800 0.032 0.000 2.245 1028 Q HA -0.111 4.229 4.340 0.000 0.000 0.201 1028 Q C 2.320 178.349 176.000 0.048 0.000 0.955 1028 Q CA 0.641 56.471 55.803 0.045 0.000 0.870 1028 Q CB 0.013 28.776 28.738 0.043 0.000 0.945 1028 Q HN 0.390 nan 8.270 nan 0.000 0.461 1029 R N 0.857 121.378 120.500 0.034 0.000 2.075 1029 R HA -0.097 4.243 4.340 0.000 0.000 0.232 1029 R C 1.998 178.316 176.300 0.030 0.000 1.126 1029 R CA 0.987 57.107 56.100 0.033 0.000 0.963 1029 R CB -0.129 30.185 30.300 0.023 0.000 0.858 1029 R HN 0.200 nan 8.270 nan 0.000 0.435 1030 I N 0.476 121.056 120.570 0.016 0.000 2.127 1030 I HA -0.306 3.864 4.170 0.000 0.000 0.241 1030 I C 2.320 178.436 176.117 -0.001 0.000 1.075 1030 I CA 1.265 62.563 61.300 -0.002 0.000 1.334 1030 I CB -0.299 37.690 38.000 -0.017 0.000 1.040 1030 I HN 0.041 nan 8.210 nan 0.000 0.405 1031 V N 0.889 120.814 119.914 0.019 0.000 2.252 1031 V HA -0.345 3.775 4.120 0.000 0.000 0.249 1031 V C 2.057 178.226 176.094 0.124 0.000 1.056 1031 V CA 2.271 64.592 62.300 0.035 0.000 1.022 1031 V CB -0.661 31.220 31.823 0.096 0.000 0.641 1031 V HN 0.423 nan 8.190 nan 0.000 0.445 1032 D N -0.541 119.948 120.400 0.148 0.000 2.178 1032 D HA -0.120 4.521 4.640 0.000 0.000 0.202 1032 D C 1.920 178.314 176.300 0.157 0.000 0.974 1032 D CA 0.992 55.109 54.000 0.195 0.000 0.841 1032 D CB -0.309 40.565 40.800 0.123 0.000 0.953 1032 D HN 0.424 nan 8.370 nan 0.000 0.478 1033 D N -0.289 120.161 120.400 0.083 0.000 2.149 1033 D HA -0.034 4.606 4.640 0.000 0.000 0.201 1033 D C 2.086 178.406 176.300 0.032 0.000 0.972 1033 D CA 0.471 54.504 54.000 0.054 0.000 0.835 1033 D CB -0.066 40.747 40.800 0.021 0.000 0.966 1033 D HN 0.237 nan 8.370 nan 0.000 0.476 1034 M N -0.618 118.972 119.600 -0.018 0.000 2.175 1034 M HA -0.106 4.374 4.480 0.000 0.000 0.264 1034 M C 1.803 178.010 176.300 -0.154 0.000 1.063 1034 M CA 0.893 56.124 55.300 -0.116 0.000 1.119 1034 M CB -0.081 32.398 32.600 -0.202 0.000 1.377 1034 M HN -0.066 nan 8.290 nan 0.000 0.415 1035 F N 0.842 120.742 119.950 -0.085 0.000 2.134 1035 F HA -0.187 4.340 4.527 0.000 0.000 0.299 1035 F C 2.378 178.131 175.800 -0.077 0.000 1.097 1035 F CA 1.477 59.377 58.000 -0.167 0.000 1.264 1035 F CB -0.622 38.344 39.000 -0.057 0.000 1.001 1035 F HN 0.171 nan 8.300 nan 0.000 0.479 1036 E N -0.535 119.814 120.200 0.248 0.000 2.058 1036 E HA -0.207 4.143 4.350 0.000 0.000 0.194 1036 E C 2.110 178.795 176.600 0.142 0.000 0.997 1036 E CA 2.015 58.541 56.400 0.211 0.000 0.801 1036 E CB -0.246 29.537 29.700 0.139 0.000 0.746 1036 E HN 0.340 nan 8.360 nan 0.000 0.450 1037 T N 1.133 115.726 114.554 0.065 0.000 2.777 1037 T HA -0.168 4.182 4.350 0.000 0.000 0.266 1037 T C 1.822 176.531 174.700 0.015 0.000 1.040 1037 T CA 1.184 63.302 62.100 0.031 0.000 1.141 1037 T CB -0.157 68.708 68.868 -0.006 0.000 0.868 1037 T HN 0.190 nan 8.240 nan 0.000 0.444 1038 M N 0.018 119.586 119.600 -0.055 0.000 2.067 1038 M HA -0.154 4.326 4.480 0.000 0.000 0.260 1038 M C 1.914 178.199 176.300 -0.025 0.000 1.069 1038 M CA 1.838 57.073 55.300 -0.109 0.000 1.117 1038 M CB -0.269 32.169 32.600 -0.270 0.000 1.334 1038 M HN 0.217 nan 8.290 nan 0.000 0.407 1039 Y N 0.220 120.579 120.300 0.097 0.000 2.224 1039 Y HA -0.088 4.462 4.550 0.000 0.000 0.289 1039 Y C 2.659 178.589 175.900 0.051 0.000 1.146 1039 Y CA 1.233 59.379 58.100 0.077 0.000 1.182 1039 Y CB -1.338 37.171 38.460 0.081 0.000 0.983 1039 Y HN 0.381 nan 8.280 nan 0.000 0.524 1040 A N -0.159 122.782 122.820 0.201 0.000 1.969 1040 A HA -0.109 4.211 4.320 0.000 0.000 0.218 1040 A C 1.877 179.517 177.584 0.093 0.000 1.169 1040 A CA 1.564 53.675 52.037 0.123 0.000 0.635 1040 A CB -0.262 18.794 19.000 0.093 0.000 0.810 1040 A HN 0.261 nan 8.150 nan 0.000 0.445 1041 E N -0.238 120.012 120.200 0.083 0.000 2.479 1041 E HA 0.091 4.441 4.350 0.000 0.000 0.193 1041 E C -0.563 176.075 176.600 0.062 0.000 1.049 1041 E CA 0.196 56.635 56.400 0.064 0.000 0.870 1041 E CB -0.179 29.552 29.700 0.051 0.000 0.944 1041 E HN 0.710 nan 8.360 nan 0.000 0.492 1042 E N -0.109 120.142 120.200 0.086 0.000 2.271 1042 E HA -0.163 4.187 4.350 0.000 0.000 0.223 1042 E C 0.251 176.887 176.600 0.059 0.000 1.223 1042 E CA 0.479 56.931 56.400 0.087 0.000 0.704 1042 E CB -1.524 28.215 29.700 0.064 0.000 1.194 1042 E HN 0.286 nan 8.360 nan 0.000 0.375 1043 G N 0.175 109.003 108.800 0.047 0.000 2.597 1043 G HA2 0.681 4.641 3.960 0.000 0.000 0.317 1043 G HA3 0.681 4.641 3.960 0.000 0.000 0.317 1043 G C 0.726 175.627 174.900 0.003 0.000 1.230 1043 G CA -0.409 44.696 45.100 0.008 0.000 0.996 1043 G HN 0.309 nan 8.290 nan 0.000 0.490 1044 I N -2.964 117.591 120.570 -0.024 0.000 4.327 1044 I HA 0.543 4.713 4.170 0.000 0.000 0.331 1044 I C 0.568 176.661 176.117 -0.038 0.000 1.348 1044 I CA -0.294 60.998 61.300 -0.013 0.000 1.152 1044 I CB 0.952 38.945 38.000 -0.011 0.000 1.151 1044 I HN 0.562 nan 8.210 nan 0.000 0.410 1045 G N 1.668 110.430 108.800 -0.063 0.000 2.718 1045 G HA2 0.668 4.628 3.960 0.000 0.000 0.295 1045 G HA3 0.668 4.628 3.960 0.000 0.000 0.295 1045 G C -2.239 172.628 174.900 -0.055 0.000 1.421 1045 G CA -0.545 44.518 45.100 -0.061 0.000 0.902 1045 G HN 0.064 nan 8.290 nan 0.000 0.501 1046 L N 0.536 121.707 121.223 -0.088 0.000 2.513 1046 L HA 0.834 5.174 4.340 0.000 0.000 0.261 1046 L C -0.334 176.479 176.870 -0.094 0.000 0.945 1046 L CA -0.383 54.402 54.840 -0.090 0.000 0.848 1046 L CB 2.049 44.016 42.059 -0.152 0.000 1.334 1046 L HN 1.113 nan 8.230 nan 0.000 0.407 1047 A N 2.967 125.739 122.820 -0.080 0.000 2.340 1047 A HA 0.775 5.095 4.320 0.000 0.000 0.331 1047 A C 0.984 178.497 177.584 -0.118 0.000 1.140 1047 A CA -0.001 51.999 52.037 -0.062 0.000 0.801 1047 A CB 1.439 20.464 19.000 0.043 0.000 1.234 1047 A HN 1.273 nan 8.150 nan 0.000 0.469 1048 A N 1.167 123.927 122.820 -0.101 0.000 1.958 1048 A HA -0.181 4.139 4.320 0.000 0.000 0.221 1048 A C 2.251 179.725 177.584 -0.184 0.000 1.178 1048 A CA 2.952 54.911 52.037 -0.131 0.000 0.642 1048 A CB -1.224 17.712 19.000 -0.107 0.000 0.816 1048 A HN 1.670 nan 8.150 nan 0.000 0.453 1049 T N -1.729 112.739 114.554 -0.143 0.000 3.007 1049 T HA -0.151 4.199 4.350 0.000 0.000 0.270 1049 T C 1.720 176.344 174.700 -0.126 0.000 1.107 1049 T CA 1.680 63.695 62.100 -0.141 0.000 1.118 1049 T CB -0.398 68.531 68.868 0.101 0.000 0.889 1049 T HN 0.668 nan 8.240 nan 0.000 0.506 1050 Q N 0.538 120.234 119.800 -0.173 0.000 2.331 1050 Q HA 0.106 4.446 4.340 0.000 0.000 0.203 1050 Q C 1.968 177.907 176.000 -0.103 0.000 0.944 1050 Q CA 1.102 56.810 55.803 -0.158 0.000 0.892 1050 Q CB 0.137 28.723 28.738 -0.254 0.000 0.983 1050 Q HN 0.682 nan 8.270 nan 0.000 0.482 1051 V N -2.417 117.421 119.914 -0.128 0.000 3.249 1051 V HA 0.184 4.304 4.120 0.000 0.000 0.338 1051 V C -0.179 175.834 176.094 -0.135 0.000 1.363 1051 V CA 0.172 62.409 62.300 -0.104 0.000 1.205 1051 V CB -0.158 31.609 31.823 -0.094 0.000 1.164 1051 V HN 0.180 nan 8.190 nan 0.000 0.458 1052 D N 0.375 120.665 120.400 -0.184 0.000 2.870 1052 D HA -0.213 4.427 4.640 0.000 0.000 0.228 1052 D C -0.266 175.781 176.300 -0.422 0.000 1.147 1052 D CA 1.085 54.944 54.000 -0.235 0.000 0.757 1052 D CB -1.386 39.389 40.800 -0.042 0.000 1.091 1052 D HN 0.718 nan 8.370 nan 0.000 0.429 1053 I N 1.136 121.399 120.570 -0.511 0.000 2.382 1053 I HA 0.171 4.341 4.170 0.000 0.000 0.286 1053 I C 0.315 176.129 176.117 -0.506 0.000 1.002 1053 I CA -0.759 60.304 61.300 -0.394 0.000 1.135 1053 I CB 1.468 39.355 38.000 -0.190 0.000 1.288 1053 I HN -0.004 nan 8.210 nan 0.000 0.448 1054 H N 6.581 125.643 119.070 -0.012 0.000 2.483 1054 H HA 0.391 4.947 4.556 0.000 0.000 0.224 1054 H C -0.562 174.763 175.328 -0.006 0.000 1.690 1054 H CA -0.077 55.966 56.048 -0.009 0.000 1.217 1054 H CB 0.173 29.930 29.762 -0.007 0.000 1.619 1054 H HN 0.589 nan 8.280 nan 0.000 0.528 1055 Q N 0.418 120.225 119.800 0.013 0.000 2.451 1055 Q HA 0.420 4.760 4.340 0.000 0.000 0.281 1055 Q C -0.005 175.999 176.000 0.007 0.000 1.099 1055 Q CA -1.052 54.761 55.803 0.017 0.000 0.806 1055 Q CB 2.534 31.273 28.738 0.002 0.000 1.419 1055 Q HN 0.321 nan 8.270 nan 0.000 0.427 1056 R N 1.447 121.955 120.500 0.013 0.000 3.268 1056 R HA 0.296 4.636 4.340 0.000 0.000 0.217 1056 R C -0.578 175.723 176.300 0.003 0.000 1.568 1056 R CA 0.272 56.379 56.100 0.011 0.000 1.322 1056 R CB -0.651 29.657 30.300 0.012 0.000 1.280 1056 R HN 0.367 nan 8.270 nan 0.000 0.667 1057 I N 2.799 123.363 120.570 -0.010 0.000 2.498 1057 I HA 0.432 4.602 4.170 0.000 0.000 0.290 1057 I C -0.261 175.832 176.117 -0.040 0.000 1.032 1057 I CA -0.836 60.450 61.300 -0.022 0.000 1.073 1057 I CB 2.043 40.022 38.000 -0.036 0.000 1.251 1057 I HN 0.212 nan 8.210 nan 0.000 0.426 1058 I N 6.252 126.798 120.570 -0.040 0.000 2.545 1058 I HA 0.481 4.651 4.170 0.000 0.000 0.292 1058 I C -0.512 175.518 176.117 -0.145 0.000 1.040 1058 I CA -1.037 60.224 61.300 -0.066 0.000 1.068 1058 I CB 2.366 40.364 38.000 -0.003 0.000 1.251 1058 I HN 0.300 nan 8.210 nan 0.000 0.424 1059 V N 4.501 124.236 119.914 -0.298 0.000 2.581 1059 V HA 0.738 4.858 4.120 0.000 0.000 0.303 1059 V C -0.649 175.242 176.094 -0.338 0.000 1.041 1059 V CA -0.466 61.501 62.300 -0.555 0.000 0.907 1059 V CB 1.974 32.908 31.823 -1.481 0.000 0.994 1059 V HN 0.620 nan 8.190 nan 0.000 0.442 1060 I N 2.792 123.285 120.570 -0.128 0.000 2.656 1060 I HA 0.547 4.717 4.170 0.000 0.000 0.292 1060 I C -1.682 174.542 176.117 0.178 0.000 1.144 1060 I CA -0.187 61.126 61.300 0.022 0.000 1.038 1060 I CB 2.423 40.451 38.000 0.047 0.000 1.244 1060 I HN 0.750 nan 8.210 nan 0.000 0.420 1061 D N 4.958 125.439 120.400 0.135 0.000 2.336 1061 D HA 0.236 4.876 4.640 0.000 0.000 0.248 1061 D C 0.263 176.628 176.300 0.109 0.000 1.326 1061 D CA -0.282 53.820 54.000 0.170 0.000 0.973 1061 D CB 1.891 42.857 40.800 0.277 0.000 1.255 1061 D HN 0.315 nan 8.370 nan 0.000 0.558 1062 V N 1.595 121.555 119.914 0.077 0.000 3.649 1062 V HA 0.193 4.313 4.120 0.000 0.000 0.275 1062 V C 1.014 177.137 176.094 0.047 0.000 1.281 1062 V CA 0.288 62.617 62.300 0.049 0.000 1.143 1062 V CB -0.703 31.137 31.823 0.029 0.000 0.892 1062 V HN 0.452 nan 8.190 nan 0.000 0.441 1063 S N 1.359 117.095 115.700 0.060 0.000 2.568 1063 S HA 0.087 4.557 4.470 0.000 0.000 0.282 1063 S C 0.776 175.400 174.600 0.039 0.000 1.338 1063 S CA 0.475 58.702 58.200 0.043 0.000 1.045 1063 S CB 1.031 64.256 63.200 0.042 0.000 0.873 1063 S HN 0.592 nan 8.310 nan 0.000 0.516 1064 E N 1.804 122.017 120.200 0.022 0.000 2.435 1064 E HA 0.083 4.433 4.350 0.000 0.000 0.195 1064 E C 0.778 177.385 176.600 0.011 0.000 1.029 1064 E CA 0.423 56.832 56.400 0.016 0.000 0.865 1064 E CB -0.184 29.520 29.700 0.007 0.000 0.833 1064 E HN 0.620 nan 8.360 nan 0.000 0.510 1065 N N 0.896 119.601 118.700 0.007 0.000 2.236 1065 N HA 0.073 4.813 4.740 0.000 0.000 0.196 1065 N C -0.471 175.030 175.510 -0.015 0.000 1.114 1065 N CA 0.045 53.090 53.050 -0.008 0.000 0.859 1065 N CB 0.386 38.864 38.487 -0.016 0.000 0.982 1065 N HN -0.012 nan 8.380 nan 0.000 0.493 1066 R N 1.220 121.732 120.500 0.019 0.000 3.336 1066 R HA -0.145 4.195 4.340 0.000 0.000 0.260 1066 R C -0.904 175.372 176.300 -0.040 0.000 1.032 1066 R CA 1.062 57.185 56.100 0.039 0.000 0.693 1066 R CB -2.441 27.855 30.300 -0.007 0.000 1.134 1066 R HN 0.434 nan 8.270 nan 0.000 0.433 1067 D N -1.229 119.164 120.400 -0.011 0.000 2.712 1067 D HA 0.076 4.716 4.640 0.000 0.000 0.300 1067 D C -0.131 176.156 176.300 -0.022 0.000 1.521 1067 D CA -0.297 53.673 54.000 -0.050 0.000 0.790 1067 D CB 0.394 41.153 40.800 -0.068 0.000 1.155 1067 D HN 0.408 nan 8.370 nan 0.000 0.456 1068 E N 1.078 121.294 120.200 0.026 0.000 2.518 1068 E HA 0.322 4.672 4.350 0.000 0.000 0.240 1068 E C -0.919 175.712 176.600 0.051 0.000 0.996 1068 E CA -0.604 55.807 56.400 0.018 0.000 0.768 1068 E CB 0.779 30.492 29.700 0.022 0.000 1.329 1068 E HN 0.000 nan 8.360 nan 0.000 0.408 1069 R N 2.352 122.850 120.500 -0.003 0.000 2.297 1069 R HA 0.466 4.806 4.340 0.000 0.000 0.308 1069 R C -0.738 175.644 176.300 0.135 0.000 1.029 1069 R CA -0.609 55.501 56.100 0.017 0.000 0.929 1069 R CB 1.153 31.201 30.300 -0.420 0.000 1.046 1069 R HN 0.297 nan 8.270 nan 0.000 0.461 1070 L N 3.246 124.660 121.223 0.319 0.000 2.381 1070 L HA 0.476 4.816 4.340 0.000 0.000 0.274 1070 L C -1.344 175.691 176.870 0.275 0.000 0.988 1070 L CA -0.642 54.328 54.840 0.216 0.000 0.824 1070 L CB 2.146 44.295 42.059 0.150 0.000 1.263 1070 L HN 0.348 nan 8.230 nan 0.000 0.410 1071 V N 6.138 126.182 119.914 0.217 0.000 2.459 1071 V HA 0.500 4.620 4.120 0.000 0.000 0.295 1071 V C -0.305 175.939 176.094 0.249 0.000 1.029 1071 V CA -0.563 61.849 62.300 0.187 0.000 0.874 1071 V CB 1.625 33.565 31.823 0.196 0.000 0.985 1071 V HN 0.572 nan 8.190 nan 0.000 0.438 1072 L N 6.246 127.569 121.223 0.167 0.000 2.319 1072 L HA 0.643 4.983 4.340 0.000 0.000 0.281 1072 L C -0.765 176.152 176.870 0.077 0.000 1.005 1072 L CA -0.327 54.608 54.840 0.159 0.000 0.828 1072 L CB 1.641 43.756 42.059 0.094 0.000 1.227 1072 L HN 0.465 nan 8.230 nan 0.000 0.415 1073 I N 3.736 124.353 120.570 0.077 0.000 2.433 1073 I HA 0.320 4.490 4.170 0.000 0.000 0.292 1073 I C -0.186 175.934 176.117 0.004 0.000 1.001 1073 I CA -0.610 60.713 61.300 0.039 0.000 1.119 1073 I CB 1.594 39.628 38.000 0.057 0.000 1.289 1073 I HN 0.617 nan 8.210 nan 0.000 0.438 1074 N N 3.995 122.693 118.700 -0.002 0.000 2.705 1074 N HA -0.126 4.614 4.740 0.000 0.000 0.255 1074 N C -2.400 173.085 175.510 -0.041 0.000 1.008 1074 N CA 0.275 53.316 53.050 -0.015 0.000 0.742 1074 N CB -1.297 37.181 38.487 -0.013 0.000 0.906 1074 N HN 0.379 nan 8.380 nan 0.000 0.541 1075 P HA 0.145 nan 4.420 nan 0.000 0.271 1075 P C -0.074 177.192 177.300 -0.056 0.000 1.218 1075 P CA 0.368 63.425 63.100 -0.072 0.000 0.780 1075 P CB 0.817 32.490 31.700 -0.046 0.000 0.901 1076 E N 2.380 122.536 120.200 -0.074 0.000 2.241 1076 E HA 0.389 4.739 4.350 0.000 0.000 0.263 1076 E C -1.544 175.028 176.600 -0.048 0.000 0.882 1076 E CA -1.010 55.359 56.400 -0.051 0.000 0.769 1076 E CB 0.886 30.553 29.700 -0.054 0.000 1.185 1076 E HN 0.177 nan 8.360 nan 0.000 0.415 1077 L N 6.134 127.340 121.223 -0.028 0.000 2.385 1077 L HA 0.248 4.588 4.340 0.000 0.000 0.281 1077 L C -0.238 176.620 176.870 -0.020 0.000 1.106 1077 L CA 0.257 55.084 54.840 -0.021 0.000 0.856 1077 L CB 0.335 42.389 42.059 -0.008 0.000 1.186 1077 L HN 0.961 nan 8.230 nan 0.000 0.453 1078 L N 3.987 125.196 121.223 -0.022 0.000 2.202 1078 L HA 0.203 4.544 4.340 0.000 0.000 0.205 1078 L C 0.352 177.216 176.870 -0.010 0.000 1.083 1078 L CA 0.398 55.227 54.840 -0.018 0.000 0.790 1078 L CB -0.097 41.949 42.059 -0.022 0.000 0.942 1078 L HN 0.752 nan 8.230 nan 0.000 0.452 1079 E N -0.081 120.115 120.200 -0.008 0.000 2.401 1079 E HA 0.461 4.811 4.350 0.000 0.000 0.280 1079 E C -1.462 175.137 176.600 -0.002 0.000 1.039 1079 E CA -1.057 55.341 56.400 -0.004 0.000 0.814 1079 E CB 1.799 31.497 29.700 -0.002 0.000 1.275 1079 E HN 0.020 nan 8.360 nan 0.000 0.448 1080 K N -0.139 120.260 120.400 -0.001 0.000 2.512 1080 K HA 0.788 5.108 4.320 0.000 0.000 0.263 1080 K C -1.227 175.371 176.600 -0.002 0.000 0.966 1080 K CA -0.820 55.466 56.287 -0.002 0.000 0.851 1080 K CB 2.222 34.721 32.500 -0.003 0.000 1.395 1080 K HN 0.742 nan 8.250 nan 0.000 0.440 1081 S N -0.472 115.225 115.700 -0.004 0.000 2.567 1081 S HA 0.781 5.251 4.470 0.000 0.000 0.270 1081 S C -0.026 174.569 174.600 -0.007 0.000 1.152 1081 S CA -0.117 58.080 58.200 -0.004 0.000 0.835 1081 S CB 1.158 64.356 63.200 -0.002 0.000 1.115 1081 S HN 1.748 nan 8.310 nan 0.000 0.459 1082 G N 0.693 109.488 108.800 -0.008 0.000 2.760 1082 G HA2 0.305 4.265 3.960 0.000 0.000 0.246 1082 G HA3 0.305 4.265 3.960 0.000 0.000 0.246 1082 G C -1.066 173.824 174.900 -0.016 0.000 1.359 1082 G CA -0.017 45.077 45.100 -0.011 0.000 0.861 1082 G HN 1.883 nan 8.290 nan 0.000 0.541 1083 E N -0.770 119.419 120.200 -0.019 0.000 2.321 1083 E HA 0.710 5.060 4.350 0.000 0.000 0.281 1083 E C -0.237 176.345 176.600 -0.030 0.000 0.910 1083 E CA -0.086 56.298 56.400 -0.027 0.000 0.770 1083 E CB 1.345 31.029 29.700 -0.026 0.000 1.225 1083 E HN 1.396 nan 8.360 nan 0.000 0.417 1084 T N -0.365 114.165 114.554 -0.039 0.000 2.669 1084 T HA 0.940 5.290 4.350 0.000 0.000 0.283 1084 T C 0.081 174.749 174.700 -0.054 0.000 1.019 1084 T CA -0.727 61.349 62.100 -0.040 0.000 1.039 1084 T CB 1.896 70.742 68.868 -0.037 0.000 1.374 1084 T HN 0.840 nan 8.240 nan 0.000 0.523 1085 G N 0.070 108.839 108.800 -0.053 0.000 2.691 1085 G HA2 0.580 4.540 3.960 0.000 0.000 0.298 1085 G HA3 0.580 4.540 3.960 0.000 0.000 0.298 1085 G C -1.366 173.497 174.900 -0.062 0.000 1.471 1085 G CA -0.793 44.267 45.100 -0.066 0.000 0.912 1085 G HN 1.174 nan 8.290 nan 0.000 0.553 1086 I N -2.400 118.124 120.570 -0.077 0.000 3.239 1086 I HA 0.735 4.905 4.170 0.000 0.000 0.314 1086 I C -0.577 175.476 176.117 -0.106 0.000 1.126 1086 I CA -1.399 59.853 61.300 -0.078 0.000 0.973 1086 I CB 2.430 40.384 38.000 -0.077 0.000 1.252 1086 I HN 0.426 nan 8.210 nan 0.000 0.463 1087 E N 2.363 122.502 120.200 -0.102 0.000 2.070 1087 E HA 0.188 4.538 4.350 0.000 0.000 0.282 1087 E C -0.975 175.508 176.600 -0.194 0.000 1.104 1087 E CA -0.151 56.170 56.400 -0.131 0.000 0.876 1087 E CB 0.519 30.169 29.700 -0.084 0.000 1.055 1087 E HN 0.433 nan 8.360 nan 0.000 0.401 1088 E N 1.744 121.746 120.200 -0.331 0.000 2.301 1088 E HA 0.364 4.714 4.350 0.000 0.000 0.275 1088 E C 0.091 176.377 176.600 -0.524 0.000 1.030 1088 E CA -0.507 55.636 56.400 -0.429 0.000 0.852 1088 E CB 1.524 30.914 29.700 -0.516 0.000 1.060 1088 E HN 0.500 nan 8.360 nan 0.000 0.401 1089 G N 0.576 109.208 108.800 -0.280 0.000 2.644 1089 G HA2 0.514 4.474 3.960 0.000 0.000 0.307 1089 G HA3 0.514 4.474 3.960 0.000 0.000 0.307 1089 G C -1.412 173.542 174.900 0.090 0.000 1.250 1089 G CA -0.377 44.674 45.100 -0.080 0.000 0.996 1089 G HN 0.595 nan 8.290 nan 0.000 0.489 1090 C N 1.202 120.668 119.300 0.276 0.000 2.752 1090 C HA 0.411 4.871 4.460 0.000 0.000 0.360 1090 C C 1.568 176.669 174.990 0.186 0.000 1.081 1090 C CA -0.656 58.580 59.018 0.364 0.000 1.272 1090 C CB 0.056 28.165 27.740 0.616 0.000 1.754 1090 C HN 0.749 nan 8.230 nan 0.000 0.483 1091 L N 3.179 124.476 121.223 0.123 0.000 2.127 1091 L HA -0.084 4.256 4.340 0.000 0.000 0.211 1091 L C 2.265 179.102 176.870 -0.054 0.000 1.089 1091 L CA 1.643 56.503 54.840 0.033 0.000 0.757 1091 L CB -0.239 41.844 42.059 0.040 0.000 0.899 1091 L HN 0.781 nan 8.230 nan 0.000 0.434 1092 S N -0.628 115.081 115.700 0.016 0.000 2.562 1092 S HA 0.200 4.670 4.470 0.000 0.000 0.221 1092 S C 0.947 175.482 174.600 -0.110 0.000 0.975 1092 S CA 0.402 58.587 58.200 -0.024 0.000 0.918 1092 S CB 0.052 63.297 63.200 0.075 0.000 0.772 1092 S HN 0.258 nan 8.310 nan 0.000 0.531 1093 I N 3.085 123.620 120.570 -0.058 0.000 2.778 1093 I HA 0.233 4.403 4.170 0.000 0.000 0.285 1093 I C -2.717 173.380 176.117 -0.033 0.000 1.236 1093 I CA -2.214 59.056 61.300 -0.049 0.000 1.089 1093 I CB 1.302 39.290 38.000 -0.020 0.000 1.601 1093 I HN -0.153 nan 8.210 nan 0.000 0.573 1094 P HA 0.071 nan 4.420 nan 0.000 0.271 1094 P C 0.116 177.409 177.300 -0.012 0.000 1.233 1094 P CA 0.669 63.703 63.100 -0.110 0.000 0.764 1094 P CB 0.793 32.384 31.700 -0.183 0.000 0.825 1095 E N -0.640 119.571 120.200 0.019 0.000 4.028 1095 E HA -0.163 4.187 4.350 0.000 0.000 0.343 1095 E C -0.200 176.436 176.600 0.060 0.000 0.700 1095 E CA 0.781 57.202 56.400 0.035 0.000 1.288 1095 E CB -0.857 28.858 29.700 0.025 0.000 1.677 1095 E HN 0.609 nan 8.360 nan 0.000 0.424 1096 Q N 0.760 120.620 119.800 0.100 0.000 2.271 1096 Q HA 0.508 4.848 4.340 0.000 0.000 0.258 1096 Q C -0.090 176.045 176.000 0.225 0.000 0.936 1096 Q CA 0.009 55.900 55.803 0.147 0.000 0.909 1096 Q CB 1.553 30.384 28.738 0.154 0.000 1.253 1096 Q HN 0.146 nan 8.270 nan 0.000 0.440 1097 R N 0.601 121.184 120.500 0.139 0.000 2.686 1097 R HA 0.898 5.238 4.340 0.000 0.000 0.286 1097 R C -1.025 175.292 176.300 0.029 0.000 0.969 1097 R CA -0.802 55.312 56.100 0.025 0.000 0.898 1097 R CB 2.189 32.466 30.300 -0.038 0.000 1.183 1097 R HN 0.700 nan 8.270 nan 0.000 0.456 1098 A N 2.455 125.209 122.820 -0.110 0.000 2.549 1098 A HA 0.417 4.737 4.320 0.000 0.000 0.297 1098 A C -1.458 176.058 177.584 -0.114 0.000 1.061 1098 A CA -0.745 51.289 52.037 -0.004 0.000 0.690 1098 A CB 1.560 20.695 19.000 0.226 0.000 1.287 1098 A HN 0.712 nan 8.150 nan 0.000 0.402 1099 L N 2.665 123.859 121.223 -0.048 0.000 2.319 1099 L HA 0.640 4.980 4.340 0.000 0.000 0.280 1099 L C -0.217 176.627 176.870 -0.042 0.000 1.099 1099 L CA -0.433 54.367 54.840 -0.067 0.000 0.828 1099 L CB 0.995 43.030 42.059 -0.041 0.000 1.150 1099 L HN 0.864 nan 8.230 nan 0.000 0.442 1100 V N 3.242 123.105 119.914 -0.083 0.000 2.823 1100 V HA 0.710 4.830 4.120 0.000 0.000 0.312 1100 V C -2.623 173.375 176.094 -0.160 0.000 1.072 1100 V CA -2.256 59.987 62.300 -0.095 0.000 0.937 1100 V CB 1.556 33.329 31.823 -0.084 0.000 1.013 1100 V HN 0.682 nan 8.190 nan 0.000 0.430 1101 P HA 0.484 nan 4.420 nan 0.000 0.271 1101 P C -0.908 176.248 177.300 -0.239 0.000 1.220 1101 P CA -0.027 62.967 63.100 -0.176 0.000 0.768 1101 P CB 0.403 32.023 31.700 -0.133 0.000 0.848 1102 R N 1.535 121.945 120.500 -0.149 0.000 2.836 1102 R HA 0.730 5.070 4.340 0.000 0.000 0.269 1102 R C -0.629 175.628 176.300 -0.072 0.000 1.010 1102 R CA -1.207 54.820 56.100 -0.122 0.000 0.930 1102 R CB 1.616 31.857 30.300 -0.097 0.000 1.218 1102 R HN 0.454 nan 8.270 nan 0.000 0.473 1103 A N 0.582 123.371 122.820 -0.051 0.000 2.407 1103 A HA 0.112 4.432 4.320 0.000 0.000 0.248 1103 A C 1.096 178.665 177.584 -0.026 0.000 1.082 1103 A CA -0.014 52.005 52.037 -0.031 0.000 0.785 1103 A CB 0.342 19.331 19.000 -0.019 0.000 1.020 1103 A HN 0.872 nan 8.150 nan 0.000 0.489 1104 E N 1.143 121.331 120.200 -0.020 0.000 2.122 1104 E HA -0.022 4.328 4.350 0.000 0.000 0.190 1104 E C 0.069 176.664 176.600 -0.009 0.000 0.977 1104 E CA 0.843 57.233 56.400 -0.016 0.000 0.820 1104 E CB 0.055 29.746 29.700 -0.015 0.000 0.770 1104 E HN 0.660 nan 8.360 nan 0.000 0.462 1105 K N 0.064 120.460 120.400 -0.006 0.000 2.328 1105 K HA 0.567 4.887 4.320 0.000 0.000 0.246 1105 K C -1.534 175.067 176.600 0.001 0.000 0.955 1105 K CA -0.823 55.464 56.287 -0.000 0.000 0.817 1105 K CB 3.076 35.577 32.500 0.001 0.000 1.208 1105 K HN -0.153 nan 8.250 nan 0.000 0.432 1106 V N 1.994 121.911 119.914 0.006 0.000 2.817 1106 V HA 0.265 4.385 4.120 0.000 0.000 0.303 1106 V C -1.660 174.439 176.094 0.009 0.000 1.151 1106 V CA -0.787 61.517 62.300 0.006 0.000 0.929 1106 V CB 2.276 34.103 31.823 0.007 0.000 1.030 1106 V HN 0.737 nan 8.190 nan 0.000 0.427 1107 K N 6.400 126.802 120.400 0.004 0.000 2.358 1107 K HA 0.812 5.132 4.320 0.000 0.000 0.260 1107 K C -0.888 175.704 176.600 -0.014 0.000 0.956 1107 K CA -0.482 55.806 56.287 0.002 0.000 0.834 1107 K CB 1.521 34.022 32.500 0.002 0.000 1.102 1107 K HN 0.725 nan 8.250 nan 0.000 0.431 1108 I N -0.587 119.968 120.570 -0.025 0.000 2.957 1108 I HA 0.666 4.836 4.170 0.000 0.000 0.310 1108 I C -1.093 174.945 176.117 -0.132 0.000 1.063 1108 I CA -1.295 59.964 61.300 -0.068 0.000 1.033 1108 I CB 2.226 40.184 38.000 -0.070 0.000 1.230 1108 I HN 0.639 nan 8.210 nan 0.000 0.447 1109 R N 2.665 123.057 120.500 -0.181 0.000 2.561 1109 R HA 0.877 5.217 4.340 0.000 0.000 0.297 1109 R C -1.386 174.698 176.300 -0.360 0.000 0.969 1109 R CA -0.339 55.602 56.100 -0.265 0.000 0.879 1109 R CB 2.023 32.234 30.300 -0.148 0.000 1.178 1109 R HN 1.049 nan 8.270 nan 0.000 0.445 1110 A N 3.950 126.387 122.820 -0.639 0.000 2.568 1110 A HA 0.594 4.914 4.320 0.000 0.000 0.291 1110 A C -1.750 175.589 177.584 -0.409 0.000 1.159 1110 A CA -0.814 50.917 52.037 -0.510 0.000 0.679 1110 A CB 1.213 19.913 19.000 -0.499 0.000 1.285 1110 A HN 0.565 nan 8.150 nan 0.000 0.428 1111 L N 1.232 122.409 121.223 -0.077 0.000 2.331 1111 L HA 0.464 4.804 4.340 0.000 0.000 0.275 1111 L C -0.227 176.851 176.870 0.347 0.000 1.022 1111 L CA -0.977 53.944 54.840 0.135 0.000 0.812 1111 L CB 1.616 43.723 42.059 0.080 0.000 1.257 1111 L HN 0.968 nan 8.230 nan 0.000 0.435 1112 D N 0.691 121.325 120.400 0.390 0.000 2.507 1112 D HA 0.103 4.743 4.640 0.000 0.000 0.280 1112 D C 0.891 177.282 176.300 0.151 0.000 1.219 1112 D CA -0.578 53.585 54.000 0.271 0.000 1.085 1112 D CB 0.530 41.376 40.800 0.076 0.000 1.134 1112 D HN 0.335 nan 8.370 nan 0.000 0.583 1113 R N -1.067 119.495 120.500 0.104 0.000 2.241 1113 R HA -0.080 4.260 4.340 0.000 0.000 0.224 1113 R C 0.032 176.372 176.300 0.067 0.000 1.101 1113 R CA 0.995 57.148 56.100 0.089 0.000 0.995 1113 R CB -0.009 30.343 30.300 0.086 0.000 0.870 1113 R HN 0.402 nan 8.270 nan 0.000 0.463 1114 D N -1.141 119.295 120.400 0.061 0.000 2.368 1114 D HA 0.124 4.764 4.640 0.000 0.000 0.218 1114 D C 0.659 176.993 176.300 0.056 0.000 1.112 1114 D CA 0.661 54.691 54.000 0.050 0.000 0.834 1114 D CB 0.913 41.735 40.800 0.037 0.000 0.953 1114 D HN 0.379 nan 8.370 nan 0.000 0.505 1115 G N 1.635 110.478 108.800 0.073 0.000 2.179 1115 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 1115 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 1115 G C 0.359 175.304 174.900 0.076 0.000 1.010 1115 G CA 0.108 45.250 45.100 0.070 0.000 0.736 1115 G HN 0.126 nan 8.290 nan 0.000 0.513 1116 K N 1.106 121.564 120.400 0.097 0.000 2.227 1116 K HA 0.366 4.687 4.320 0.000 0.000 0.280 1116 K C -2.183 174.521 176.600 0.173 0.000 1.041 1116 K CA -1.780 54.571 56.287 0.106 0.000 0.905 1116 K CB 2.016 34.568 32.500 0.087 0.000 1.068 1116 K HN 0.155 nan 8.250 nan 0.000 0.470 1117 P HA 0.137 nan 4.420 nan 0.000 0.271 1117 P C -0.834 176.599 177.300 0.222 0.000 1.216 1117 P CA -0.121 63.048 63.100 0.115 0.000 0.776 1117 P CB 0.282 32.006 31.700 0.040 0.000 0.881 1118 F N -1.075 118.885 119.950 0.016 0.000 2.626 1118 F HA 0.669 5.196 4.527 0.000 0.000 0.311 1118 F C -0.772 175.037 175.800 0.016 0.000 1.088 1118 F CA -1.359 56.651 58.000 0.016 0.000 0.949 1118 F CB 1.496 40.507 39.000 0.019 0.000 1.322 1118 F HN 0.167 nan 8.300 nan 0.000 0.461 1119 E N 1.359 121.659 120.200 0.165 0.000 2.207 1119 E HA 0.650 5.000 4.350 0.000 0.000 0.270 1119 E C -1.924 174.794 176.600 0.197 0.000 0.927 1119 E CA -1.188 55.245 56.400 0.055 0.000 0.799 1119 E CB 2.739 32.464 29.700 0.041 0.000 1.172 1119 E HN 0.647 nan 8.360 nan 0.000 0.404 1120 L N 2.398 123.688 121.223 0.111 0.000 2.528 1120 L HA 0.210 4.550 4.340 0.000 0.000 0.267 1120 L C -1.215 175.701 176.870 0.076 0.000 0.961 1120 L CA -0.340 54.594 54.840 0.157 0.000 0.866 1120 L CB 1.601 43.818 42.059 0.262 0.000 1.248 1120 L HN 0.490 nan 8.230 nan 0.000 0.404 1121 E N 4.344 124.582 120.200 0.064 0.000 2.200 1121 E HA 0.777 5.127 4.350 0.000 0.000 0.283 1121 E C -0.928 175.698 176.600 0.043 0.000 1.015 1121 E CA -0.792 55.633 56.400 0.041 0.000 0.819 1121 E CB 1.825 31.544 29.700 0.031 0.000 1.081 1121 E HN 0.687 nan 8.360 nan 0.000 0.397 1122 A N 3.450 126.291 122.820 0.035 0.000 2.435 1122 A HA 0.617 4.937 4.320 0.000 0.000 0.304 1122 A C -1.290 176.307 177.584 0.021 0.000 1.064 1122 A CA -0.727 51.330 52.037 0.034 0.000 0.727 1122 A CB 1.562 20.587 19.000 0.042 0.000 1.284 1122 A HN 0.852 nan 8.150 nan 0.000 0.415 1123 D N -0.373 120.037 120.400 0.017 0.000 2.798 1123 D HA 0.725 5.365 4.640 0.000 0.000 0.308 1123 D C 0.644 176.947 176.300 0.005 0.000 1.187 1123 D CA 0.267 54.271 54.000 0.008 0.000 1.033 1123 D CB 0.164 40.967 40.800 0.005 0.000 1.445 1123 D HN 1.859 nan 8.370 nan 0.000 0.550 1124 G N -0.557 108.242 108.800 -0.002 0.000 2.564 1124 G HA2 -0.309 3.651 3.960 0.000 0.000 0.273 1124 G HA3 -0.309 3.651 3.960 0.000 0.000 0.273 1124 G C 0.883 175.777 174.900 -0.009 0.000 1.242 1124 G CA 0.254 45.350 45.100 -0.006 0.000 0.951 1124 G HN 0.755 nan 8.290 nan 0.000 0.564 1125 L N -0.194 121.023 121.223 -0.011 0.000 2.043 1125 L HA -0.067 4.273 4.340 0.000 0.000 0.212 1125 L C 3.023 179.889 176.870 -0.008 0.000 1.075 1125 L CA 2.246 57.076 54.840 -0.016 0.000 0.752 1125 L CB -0.491 41.559 42.059 -0.015 0.000 0.891 1125 L HN 0.609 nan 8.230 nan 0.000 0.432 1126 L N -0.564 120.663 121.223 0.006 0.000 2.012 1126 L HA -0.245 4.095 4.340 0.000 0.000 0.210 1126 L C 2.733 179.615 176.870 0.020 0.000 1.073 1126 L CA 1.750 56.601 54.840 0.019 0.000 0.748 1126 L CB -0.536 41.541 42.059 0.031 0.000 0.891 1126 L HN 0.330 nan 8.230 nan 0.000 0.431 1127 A N 0.165 122.993 122.820 0.014 0.000 1.908 1127 A HA -0.250 4.070 4.320 0.000 0.000 0.218 1127 A C 2.085 179.674 177.584 0.008 0.000 1.181 1127 A CA 1.893 53.937 52.037 0.012 0.000 0.627 1127 A CB -0.722 18.280 19.000 0.005 0.000 0.818 1127 A HN 0.490 nan 8.150 nan 0.000 0.445 1128 I N -1.051 119.516 120.570 -0.004 0.000 2.226 1128 I HA -0.292 3.878 4.170 0.000 0.000 0.245 1128 I C 2.696 178.822 176.117 0.015 0.000 1.100 1128 I CA 1.316 62.610 61.300 -0.010 0.000 1.374 1128 I CB -0.375 37.605 38.000 -0.034 0.000 1.057 1128 I HN 0.576 nan 8.210 nan 0.000 0.413 1129 C N 1.094 120.396 119.300 0.004 0.000 2.466 1129 C HA -0.075 4.385 4.460 0.000 0.000 0.278 1129 C C 2.744 177.771 174.990 0.063 0.000 1.288 1129 C CA 0.415 59.435 59.018 0.004 0.000 1.722 1129 C CB -0.837 26.890 27.740 -0.021 0.000 2.017 1129 C HN 0.401 nan 8.230 nan 0.000 0.488 1130 I N 0.719 121.321 120.570 0.054 0.000 2.194 1130 I HA -0.301 3.869 4.170 0.000 0.000 0.246 1130 I C 2.700 178.859 176.117 0.070 0.000 1.093 1130 I CA 1.948 63.285 61.300 0.062 0.000 1.355 1130 I CB -0.487 37.542 38.000 0.048 0.000 1.046 1130 I HN 0.508 nan 8.210 nan 0.000 0.413 1131 Q N -0.814 119.023 119.800 0.062 0.000 2.123 1131 Q HA -0.241 4.099 4.340 0.000 0.000 0.199 1131 Q C 2.095 178.142 176.000 0.078 0.000 0.966 1131 Q CA 1.514 57.349 55.803 0.053 0.000 0.845 1131 Q CB -0.281 28.471 28.738 0.023 0.000 0.907 1131 Q HN 0.601 nan 8.270 nan 0.000 0.439 1132 H N 0.598 119.662 119.070 -0.009 0.000 2.387 1132 H HA -0.105 4.451 4.556 0.000 0.000 0.299 1132 H C 1.608 176.912 175.328 -0.040 0.000 1.090 1132 H CA 1.440 57.475 56.048 -0.021 0.000 1.332 1132 H CB 0.448 30.203 29.762 -0.012 0.000 1.386 1132 H HN 0.109 nan 8.280 nan 0.000 0.516 1133 E N 0.141 120.486 120.200 0.240 0.000 2.170 1133 E HA -0.083 4.267 4.350 0.000 0.000 0.191 1133 E C 2.237 178.920 176.600 0.138 0.000 0.981 1133 E CA 0.673 57.224 56.400 0.253 0.000 0.830 1133 E CB -0.108 29.714 29.700 0.203 0.000 0.775 1133 E HN 0.636 nan 8.360 nan 0.000 0.470 1134 M N 0.768 120.416 119.600 0.079 0.000 2.319 1134 M HA -0.118 4.362 4.480 0.000 0.000 0.265 1134 M C 1.379 177.699 176.300 0.034 0.000 1.068 1134 M CA 0.928 56.260 55.300 0.053 0.000 1.118 1134 M CB -0.047 32.575 32.600 0.037 0.000 1.395 1134 M HN -0.106 nan 8.290 nan 0.000 0.435 1135 D N -0.232 120.164 120.400 -0.006 0.000 2.104 1135 D HA -0.193 4.447 4.640 0.000 0.000 0.194 1135 D C 1.890 178.165 176.300 -0.041 0.000 0.994 1135 D CA 1.276 55.249 54.000 -0.046 0.000 0.830 1135 D CB -0.478 40.258 40.800 -0.106 0.000 0.959 1135 D HN 0.328 nan 8.370 nan 0.000 0.452 1136 H N 0.116 119.176 119.070 -0.017 0.000 2.394 1136 H HA -0.094 4.462 4.556 0.000 0.000 0.297 1136 H C 2.217 177.552 175.328 0.013 0.000 1.113 1136 H CA 0.773 56.816 56.048 -0.009 0.000 1.277 1136 H CB -0.379 29.390 29.762 0.012 0.000 1.370 1136 H HN 0.222 nan 8.280 nan 0.000 0.506 1137 L N 0.663 121.972 121.223 0.143 0.000 2.395 1137 L HA -0.052 4.288 4.340 0.000 0.000 0.218 1137 L C 1.734 178.645 176.870 0.068 0.000 1.130 1137 L CA 0.535 55.434 54.840 0.097 0.000 0.826 1137 L CB 0.116 42.217 42.059 0.069 0.000 0.941 1137 L HN 0.120 nan 8.230 nan 0.000 0.451 1138 V N -4.204 115.738 119.914 0.047 0.000 3.214 1138 V HA 0.523 4.643 4.120 0.000 0.000 0.330 1138 V C 1.110 177.210 176.094 0.010 0.000 1.403 1138 V CA 0.159 62.471 62.300 0.021 0.000 1.143 1138 V CB -0.226 31.601 31.823 0.007 0.000 1.098 1138 V HN 0.383 nan 8.190 nan 0.000 0.463 1139 G N 0.703 109.523 108.800 0.034 0.000 2.147 1139 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 1139 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 1139 G C 0.063 174.952 174.900 -0.018 0.000 1.005 1139 G CA 0.529 45.642 45.100 0.022 0.000 0.713 1139 G HN 0.637 nan 8.290 nan 0.000 0.515 1140 K N -0.274 120.099 120.400 -0.046 0.000 2.138 1140 K HA 0.711 5.031 4.320 0.000 0.000 0.263 1140 K C 0.412 176.915 176.600 -0.162 0.000 0.965 1140 K CA -0.554 55.662 56.287 -0.118 0.000 0.868 1140 K CB 1.513 33.932 32.500 -0.135 0.000 1.083 1140 K HN 0.211 nan 8.250 nan 0.000 0.443 1141 L N 2.490 123.604 121.223 -0.182 0.000 2.313 1141 L HA 0.376 4.716 4.340 0.000 0.000 0.268 1141 L C 1.205 177.984 176.870 -0.152 0.000 1.010 1141 L CA -0.823 53.890 54.840 -0.212 0.000 0.814 1141 L CB 0.618 42.561 42.059 -0.193 0.000 1.304 1141 L HN 0.675 nan 8.230 nan 0.000 0.441 1142 F N 0.521 120.422 119.950 -0.081 0.000 2.293 1142 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 1142 F C 2.081 177.970 175.800 0.149 0.000 1.086 1142 F CA 0.936 59.005 58.000 0.116 0.000 1.375 1142 F CB -0.582 38.472 39.000 0.091 0.000 1.045 1142 F HN 0.510 nan 8.300 nan 0.000 0.516 1143 M N -0.234 119.060 119.600 -0.511 0.000 2.460 1143 M HA -0.040 4.440 4.480 0.000 0.000 0.263 1143 M C 0.613 176.833 176.300 -0.134 0.000 1.071 1143 M CA 1.662 56.775 55.300 -0.312 0.000 1.096 1143 M CB -0.828 31.499 32.600 -0.455 0.000 1.408 1143 M HN -0.053 nan 8.290 nan 0.000 0.463 1144 D N 0.555 120.839 120.400 -0.192 0.000 2.310 1144 D HA -0.089 4.551 4.640 0.000 0.000 0.212 1144 D C 1.209 177.341 176.300 -0.280 0.000 0.965 1144 D CA 1.255 55.097 54.000 -0.263 0.000 0.879 1144 D CB -0.352 40.212 40.800 -0.392 0.000 0.921 1144 D HN 0.567 nan 8.370 nan 0.000 0.510 1145 Y N 0.149 120.452 120.300 0.004 0.000 2.523 1145 Y HA 0.184 4.734 4.550 0.000 0.000 0.279 1145 Y C 1.182 177.101 175.900 0.032 0.000 1.139 1145 Y CA 0.032 58.148 58.100 0.027 0.000 1.296 1145 Y CB 0.095 38.589 38.460 0.056 0.000 1.045 1145 Y HN -0.132 nan 8.280 nan 0.000 0.538 1146 L N -0.667 120.643 121.223 0.145 0.000 2.448 1146 L HA 0.338 4.678 4.340 0.000 0.000 0.258 1146 L C 0.805 177.705 176.870 0.050 0.000 1.104 1146 L CA -1.117 53.786 54.840 0.106 0.000 0.800 1146 L CB 0.619 42.742 42.059 0.107 0.000 1.241 1146 L HN -0.060 nan 8.230 nan 0.000 0.472 1147 S N -0.628 115.098 115.700 0.044 0.000 2.584 1147 S HA 0.159 4.630 4.470 0.000 0.000 0.270 1147 S C -1.960 172.646 174.600 0.009 0.000 1.346 1147 S CA -0.981 57.234 58.200 0.024 0.000 1.018 1147 S CB 0.806 64.021 63.200 0.025 0.000 0.899 1147 S HN 0.390 nan 8.310 nan 0.000 0.542 1148 P HA -0.109 nan 4.420 nan 0.000 0.217 1148 P C 1.296 178.593 177.300 -0.004 0.000 1.148 1148 P CA 0.637 63.732 63.100 -0.008 0.000 0.834 1148 P CB 0.032 31.727 31.700 -0.008 0.000 0.783 1149 L N -1.078 120.147 121.223 0.004 0.000 2.209 1149 L HA 0.012 4.352 4.340 0.000 0.000 0.207 1149 L C 1.933 178.809 176.870 0.010 0.000 1.094 1149 L CA 1.790 56.633 54.840 0.006 0.000 0.790 1149 L CB -0.799 41.266 42.059 0.009 0.000 0.932 1149 L HN -0.197 nan 8.230 nan 0.000 0.447 1150 K N -0.703 119.707 120.400 0.016 0.000 2.116 1150 K HA -0.053 4.267 4.320 0.000 0.000 0.203 1150 K C 1.929 178.537 176.600 0.013 0.000 1.052 1150 K CA 0.913 57.215 56.287 0.025 0.000 0.952 1150 K CB -0.051 32.475 32.500 0.043 0.000 0.729 1150 K HN 0.478 nan 8.250 nan 0.000 0.446 1151 Q N 0.426 120.225 119.800 -0.002 0.000 2.124 1151 Q HA -0.146 4.195 4.340 0.000 0.000 0.202 1151 Q C 2.182 178.167 176.000 -0.025 0.000 0.977 1151 Q CA 1.038 56.824 55.803 -0.028 0.000 0.850 1151 Q CB 0.043 28.756 28.738 -0.041 0.000 0.901 1151 Q HN 0.185 nan 8.270 nan 0.000 0.429 1152 Q N 0.810 120.601 119.800 -0.014 0.000 2.079 1152 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 1152 Q C 1.963 177.960 176.000 -0.004 0.000 0.974 1152 Q CA 1.331 57.128 55.803 -0.011 0.000 0.840 1152 Q CB 0.006 28.740 28.738 -0.007 0.000 0.898 1152 Q HN 0.311 nan 8.270 nan 0.000 0.430 1153 R N -0.215 120.287 120.500 0.002 0.000 2.091 1153 R HA -0.072 4.268 4.340 0.000 0.000 0.238 1153 R C 2.415 178.721 176.300 0.009 0.000 1.136 1153 R CA 1.250 57.355 56.100 0.009 0.000 0.959 1153 R CB -0.303 30.006 30.300 0.016 0.000 0.856 1153 R HN 0.268 nan 8.270 nan 0.000 0.437 1154 I N 0.080 120.653 120.570 0.005 0.000 2.202 1154 I HA -0.238 3.932 4.170 0.000 0.000 0.242 1154 I C 2.542 178.652 176.117 -0.011 0.000 1.091 1154 I CA 1.043 62.343 61.300 -0.000 0.000 1.368 1154 I CB -0.162 37.823 38.000 -0.024 0.000 1.058 1154 I HN 0.042 nan 8.210 nan 0.000 0.410 1155 R N 1.050 121.537 120.500 -0.021 0.000 2.148 1155 R HA -0.154 4.186 4.340 0.000 0.000 0.227 1155 R C 2.236 178.533 176.300 -0.005 0.000 1.103 1155 R CA 1.226 57.315 56.100 -0.018 0.000 0.983 1155 R CB -0.174 30.111 30.300 -0.024 0.000 0.874 1155 R HN 0.382 nan 8.270 nan 0.000 0.451 1156 Q N 0.950 120.750 119.800 -0.000 0.000 1.965 1156 Q HA -0.145 4.196 4.340 0.000 0.000 0.200 1156 Q C 1.734 177.740 176.000 0.010 0.000 0.981 1156 Q CA 1.555 57.361 55.803 0.005 0.000 0.834 1156 Q CB -0.455 28.287 28.738 0.006 0.000 0.900 1156 Q HN 0.358 nan 8.270 nan 0.000 0.426 1157 K N 0.702 121.109 120.400 0.012 0.000 2.059 1157 K HA -0.127 4.194 4.320 0.000 0.000 0.212 1157 K C 2.294 178.905 176.600 0.019 0.000 1.050 1157 K CA 1.606 57.903 56.287 0.017 0.000 0.927 1157 K CB -0.701 31.812 32.500 0.021 0.000 0.714 1157 K HN 0.062 nan 8.250 nan 0.000 0.447 1158 V N 2.000 121.924 119.914 0.016 0.000 2.427 1158 V HA -0.195 3.925 4.120 0.000 0.000 0.248 1158 V C 2.244 178.360 176.094 0.037 0.000 1.051 1158 V CA 1.664 63.977 62.300 0.022 0.000 1.048 1158 V CB -0.491 31.338 31.823 0.009 0.000 0.666 1158 V HN 0.345 nan 8.190 nan 0.000 0.456 1159 E N 0.189 120.407 120.200 0.029 0.000 2.077 1159 E HA -0.252 4.098 4.350 0.000 0.000 0.193 1159 E C 2.301 178.919 176.600 0.030 0.000 0.989 1159 E CA 1.285 57.703 56.400 0.032 0.000 0.800 1159 E CB -0.185 29.527 29.700 0.020 0.000 0.746 1159 E HN 0.552 nan 8.360 nan 0.000 0.452 1160 K N 1.531 121.946 120.400 0.025 0.000 2.009 1160 K HA -0.211 4.109 4.320 0.000 0.000 0.210 1160 K C 2.308 178.926 176.600 0.029 0.000 1.049 1160 K CA 1.165 57.466 56.287 0.023 0.000 0.929 1160 K CB -0.335 32.176 32.500 0.019 0.000 0.714 1160 K HN 0.115 nan 8.250 nan 0.000 0.440 1161 L N 1.561 122.804 121.223 0.034 0.000 1.978 1161 L HA -0.259 4.081 4.340 0.000 0.000 0.218 1161 L C 1.786 178.687 176.870 0.053 0.000 1.075 1161 L CA 2.234 57.098 54.840 0.040 0.000 0.767 1161 L CB -0.405 41.678 42.059 0.040 0.000 0.890 1161 L HN 0.274 nan 8.230 nan 0.000 0.434 1162 D N -1.084 119.358 120.400 0.070 0.000 2.264 1162 D HA -0.144 4.497 4.640 0.000 0.000 0.208 1162 D C 2.206 178.533 176.300 0.044 0.000 0.966 1162 D CA 0.708 54.756 54.000 0.079 0.000 0.864 1162 D CB -0.008 40.860 40.800 0.113 0.000 0.933 1162 D HN 0.290 nan 8.370 nan 0.000 0.499 1163 R N 0.029 120.550 120.500 0.036 0.000 2.070 1163 R HA 0.017 4.357 4.340 0.000 0.000 0.227 1163 R C 1.230 177.543 176.300 0.021 0.000 1.147 1163 R CA 0.600 56.714 56.100 0.023 0.000 0.924 1163 R CB -0.192 30.120 30.300 0.020 0.000 0.827 1163 R HN 0.039 nan 8.270 nan 0.000 0.431 1164 L N 2.053 123.290 121.223 0.023 0.000 2.949 1164 L HA -0.029 4.311 4.340 0.000 0.000 0.263 1164 L C 0.152 177.037 176.870 0.024 0.000 1.190 1164 L CA 1.499 56.352 54.840 0.021 0.000 1.022 1164 L CB -0.643 41.428 42.059 0.020 0.000 1.313 1164 L HN 0.298 nan 8.230 nan 0.000 0.413 1165 K N -1.031 119.385 120.400 0.026 0.000 2.589 1165 K HA 0.263 4.583 4.320 0.000 0.000 0.198 1165 K C 0.965 177.577 176.600 0.020 0.000 1.114 1165 K CA 0.087 56.390 56.287 0.027 0.000 1.070 1165 K CB 1.137 33.661 32.500 0.040 0.000 0.860 1165 K HN 0.075 nan 8.250 nan 0.000 0.536 1166 A N 1.989 124.819 122.820 0.015 0.000 2.412 1166 A HA 0.073 4.393 4.320 0.000 0.000 0.253 1166 A C 0.236 177.823 177.584 0.006 0.000 1.334 1166 A CA -0.248 51.794 52.037 0.009 0.000 0.929 1166 A CB -0.164 18.841 19.000 0.008 0.000 0.983 1166 A HN 0.063 nan 8.150 nan 0.000 0.508 1167 R N 0.817 121.321 120.500 0.008 0.000 2.248 1167 R HA 0.489 4.829 4.340 0.000 0.000 0.328 1167 R C 0.468 176.770 176.300 0.004 0.000 1.067 1167 R CA 0.373 56.476 56.100 0.006 0.000 0.924 1167 R CB -0.037 30.268 30.300 0.007 0.000 1.013 1167 R HN 0.291 nan 8.270 nan 0.000 0.454 1168 A N 0.000 122.821 122.820 0.002 0.000 2.254 1168 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1168 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1168 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 1168 A HN 0.000 nan 8.150 nan 0.000 0.486