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 1bs7_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 0.034 0.000 1.055 1001 S CA 0.000 58.219 58.200 0.031 0.000 1.107 1001 S CB 0.000 63.212 63.200 0.020 0.000 0.593 1002 V N 3.671 123.603 119.914 0.031 0.000 2.455 1002 V HA 0.311 4.431 4.120 0.000 0.000 0.273 1002 V C 0.152 176.254 176.094 0.012 0.000 1.045 1002 V CA -0.231 62.087 62.300 0.029 0.000 0.976 1002 V CB 0.071 31.914 31.823 0.034 0.000 0.993 1002 V HN 0.674 nan 8.190 nan 0.000 0.475 1003 L N 3.923 125.147 121.223 0.002 0.000 2.439 1003 L HA 0.469 4.809 4.340 0.000 0.000 0.259 1003 L C 0.419 177.281 176.870 -0.013 0.000 1.129 1003 L CA -0.342 54.491 54.840 -0.012 0.000 0.803 1003 L CB 0.662 42.704 42.059 -0.027 0.000 1.161 1003 L HN 0.593 nan 8.230 nan 0.000 0.462 1004 Q N 0.888 120.675 119.800 -0.022 0.000 2.267 1004 Q HA 0.341 4.681 4.340 0.000 0.000 0.255 1004 Q C -1.296 174.684 176.000 -0.034 0.000 0.923 1004 Q CA -0.551 55.235 55.803 -0.028 0.000 0.925 1004 Q CB 1.643 30.356 28.738 -0.042 0.000 1.195 1004 Q HN 0.430 nan 8.270 nan 0.000 0.417 1005 V N 5.890 125.794 119.914 -0.016 0.000 2.407 1005 V HA 0.241 4.361 4.120 0.000 0.000 0.278 1005 V C 0.317 176.405 176.094 -0.010 0.000 1.037 1005 V CA -0.529 61.780 62.300 0.014 0.000 0.900 1005 V CB 1.035 32.909 31.823 0.084 0.000 0.983 1005 V HN 0.740 nan 8.190 nan 0.000 0.459 1006 L N 5.505 126.727 121.223 -0.001 0.000 2.467 1006 L HA 0.395 4.735 4.340 0.000 0.000 0.270 1006 L C 0.176 177.162 176.870 0.193 0.000 1.205 1006 L CA -0.037 54.797 54.840 -0.010 0.000 0.828 1006 L CB -0.007 42.058 42.059 0.011 0.000 1.101 1006 L HN 0.660 nan 8.230 nan 0.000 0.479 1007 H N 0.945 120.012 119.070 -0.005 0.000 2.731 1007 H HA 0.458 5.014 4.556 0.000 0.000 0.368 1007 H C -0.300 175.021 175.328 -0.012 0.000 1.168 1007 H CA -1.253 54.791 56.048 -0.006 0.000 1.181 1007 H CB 2.271 32.031 29.762 -0.003 0.000 1.743 1007 H HN 0.541 nan 8.280 nan 0.000 0.547 1008 I N 0.508 121.141 120.570 0.104 0.000 2.813 1008 I HA 0.105 4.275 4.170 0.000 0.000 0.287 1008 I C -1.954 174.191 176.117 0.048 0.000 1.196 1008 I CA -1.552 59.770 61.300 0.036 0.000 1.421 1008 I CB 0.447 38.432 38.000 -0.024 0.000 1.365 1008 I HN 0.460 nan 8.210 nan 0.000 0.591 1009 P HA 0.085 nan 4.420 nan 0.000 0.254 1009 P C -0.344 176.958 177.300 0.004 0.000 1.620 1009 P CA -0.094 63.008 63.100 0.003 0.000 1.050 1009 P CB -0.130 31.567 31.700 -0.005 0.000 1.539 1010 D N 2.175 122.584 120.400 0.016 0.000 2.520 1010 D HA -0.105 4.535 4.640 0.000 0.000 0.243 1010 D C 1.076 177.380 176.300 0.007 0.000 1.160 1010 D CA 0.504 54.510 54.000 0.010 0.000 0.877 1010 D CB 0.909 41.718 40.800 0.015 0.000 1.150 1010 D HN 0.362 nan 8.370 nan 0.000 0.494 1011 E N 2.963 123.161 120.200 -0.004 0.000 2.489 1011 E HA -0.040 4.310 4.350 0.000 0.000 0.193 1011 E C 1.436 178.027 176.600 -0.015 0.000 1.057 1011 E CA -0.105 56.288 56.400 -0.013 0.000 0.866 1011 E CB 0.177 29.864 29.700 -0.022 0.000 0.916 1011 E HN 0.271 nan 8.360 nan 0.000 0.500 1012 R N 0.106 120.607 120.500 0.002 0.000 2.235 1012 R HA 0.035 4.375 4.340 0.000 0.000 0.213 1012 R C 1.403 177.747 176.300 0.074 0.000 1.059 1012 R CA 0.319 56.428 56.100 0.015 0.000 0.997 1012 R CB -0.013 30.326 30.300 0.065 0.000 0.884 1012 R HN 0.164 nan 8.270 nan 0.000 0.462 1013 L N 0.802 122.062 121.223 0.061 0.000 2.456 1013 L HA -0.099 4.241 4.340 0.000 0.000 0.224 1013 L C 1.058 177.962 176.870 0.057 0.000 1.148 1013 L CA 1.556 56.442 54.840 0.076 0.000 0.825 1013 L CB -0.303 41.791 42.059 0.057 0.000 0.937 1013 L HN 0.106 nan 8.230 nan 0.000 0.450 1014 R N -0.630 119.879 120.500 0.016 0.000 2.507 1014 R HA 0.205 4.545 4.340 0.000 0.000 0.298 1014 R C 0.139 176.426 176.300 -0.022 0.000 0.999 1014 R CA -0.138 55.956 56.100 -0.009 0.000 1.082 1014 R CB 0.105 30.387 30.300 -0.029 0.000 1.246 1014 R HN 0.203 nan 8.270 nan 0.000 0.553 1015 K N 1.018 121.406 120.400 -0.021 0.000 2.143 1015 K HA 0.326 4.646 4.320 0.000 0.000 0.272 1015 K C -0.321 176.287 176.600 0.013 0.000 1.001 1015 K CA -0.444 55.799 56.287 -0.073 0.000 0.915 1015 K CB 2.235 34.554 32.500 -0.301 0.000 1.047 1015 K HN -0.227 nan 8.250 nan 0.000 0.458 1016 V N 3.310 123.222 119.914 -0.004 0.000 2.408 1016 V HA 0.210 4.330 4.120 0.000 0.000 0.267 1016 V C 0.328 176.454 176.094 0.053 0.000 1.047 1016 V CA -0.644 61.672 62.300 0.026 0.000 0.937 1016 V CB 0.841 32.666 31.823 0.004 0.000 0.999 1016 V HN 0.910 nan 8.190 nan 0.000 0.472 1017 A N 6.438 129.309 122.820 0.084 0.000 2.366 1017 A HA 0.455 4.775 4.320 0.000 0.000 0.249 1017 A C 0.315 177.934 177.584 0.057 0.000 1.084 1017 A CA -0.250 51.845 52.037 0.098 0.000 0.794 1017 A CB 0.326 19.373 19.000 0.079 0.000 1.034 1017 A HN 0.807 nan 8.150 nan 0.000 0.491 1018 K N 1.046 121.479 120.400 0.055 0.000 2.118 1018 K HA 0.444 4.764 4.320 0.000 0.000 0.254 1018 K C -2.740 173.875 176.600 0.025 0.000 0.961 1018 K CA -1.756 54.551 56.287 0.034 0.000 0.876 1018 K CB 0.876 33.396 32.500 0.033 0.000 1.077 1018 K HN 0.369 nan 8.250 nan 0.000 0.440 1019 P HA -0.025 nan 4.420 nan 0.000 0.268 1019 P C -0.590 176.718 177.300 0.012 0.000 1.205 1019 P CA -0.238 62.869 63.100 0.012 0.000 0.771 1019 P CB 0.458 32.163 31.700 0.008 0.000 0.858 1020 V N 3.663 123.584 119.914 0.011 0.000 2.479 1020 V HA -0.036 4.084 4.120 0.000 0.000 0.281 1020 V C 1.786 177.888 176.094 0.012 0.000 1.031 1020 V CA 0.535 62.842 62.300 0.011 0.000 1.038 1020 V CB 0.341 32.171 31.823 0.013 0.000 0.981 1020 V HN 0.717 nan 8.190 nan 0.000 0.478 1021 E N 4.223 124.430 120.200 0.012 0.000 2.152 1021 E HA -0.063 4.287 4.350 0.000 0.000 0.192 1021 E C 0.683 177.290 176.600 0.012 0.000 0.983 1021 E CA 0.854 57.260 56.400 0.011 0.000 0.818 1021 E CB 0.436 30.142 29.700 0.010 0.000 0.758 1021 E HN 0.810 nan 8.360 nan 0.000 0.467 1022 E N -0.472 119.736 120.200 0.014 0.000 2.388 1022 E HA 0.164 4.514 4.350 0.000 0.000 0.289 1022 E C -1.648 174.964 176.600 0.019 0.000 0.944 1022 E CA -0.552 55.858 56.400 0.017 0.000 0.792 1022 E CB 1.964 31.672 29.700 0.015 0.000 1.239 1022 E HN -0.046 nan 8.360 nan 0.000 0.412 1023 V N 5.359 125.288 119.914 0.024 0.000 2.326 1023 V HA 0.156 4.276 4.120 0.000 0.000 0.249 1023 V C 0.042 176.152 176.094 0.027 0.000 1.114 1023 V CA -0.181 62.136 62.300 0.029 0.000 1.028 1023 V CB -1.103 30.743 31.823 0.039 0.000 1.170 1023 V HN 0.577 nan 8.190 nan 0.000 0.494 1024 N N 4.025 122.739 118.700 0.023 0.000 2.879 1024 N HA 0.618 5.358 4.740 0.000 0.000 0.329 1024 N C 0.973 176.496 175.510 0.022 0.000 1.337 1024 N CA -0.271 52.791 53.050 0.020 0.000 0.844 1024 N CB 0.994 39.491 38.487 0.016 0.000 1.236 1024 N HN 0.194 nan 8.380 nan 0.000 0.601 1025 A N -1.101 121.731 122.820 0.019 0.000 2.066 1025 A HA -0.106 4.214 4.320 0.000 0.000 0.218 1025 A C 1.854 179.450 177.584 0.019 0.000 1.157 1025 A CA 1.250 53.299 52.037 0.020 0.000 0.670 1025 A CB -1.023 17.988 19.000 0.017 0.000 0.804 1025 A HN 0.845 nan 8.150 nan 0.000 0.453 1026 E N 0.062 120.271 120.200 0.015 0.000 2.051 1026 E HA -0.187 4.163 4.350 0.000 0.000 0.192 1026 E C 1.633 178.240 176.600 0.012 0.000 0.991 1026 E CA 1.406 57.813 56.400 0.012 0.000 0.799 1026 E CB -0.146 29.560 29.700 0.009 0.000 0.748 1026 E HN 0.449 nan 8.360 nan 0.000 0.449 1027 I N 1.245 121.824 120.570 0.015 0.000 2.394 1027 I HA -0.218 3.952 4.170 0.000 0.000 0.251 1027 I C 2.237 178.368 176.117 0.022 0.000 1.136 1027 I CA 1.378 62.687 61.300 0.014 0.000 1.425 1027 I CB -0.980 37.031 38.000 0.018 0.000 1.079 1027 I HN 0.283 nan 8.210 nan 0.000 0.425 1028 Q N -0.326 119.492 119.800 0.031 0.000 2.389 1028 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 1028 Q C 2.219 178.249 176.000 0.049 0.000 0.944 1028 Q CA 0.459 56.289 55.803 0.046 0.000 0.908 1028 Q CB 0.054 28.819 28.738 0.046 0.000 1.002 1028 Q HN 0.367 nan 8.270 nan 0.000 0.493 1029 R N 1.015 121.536 120.500 0.034 0.000 2.062 1029 R HA -0.073 4.267 4.340 0.000 0.000 0.229 1029 R C 1.976 178.293 176.300 0.027 0.000 1.128 1029 R CA 1.050 57.169 56.100 0.033 0.000 0.960 1029 R CB -0.127 30.186 30.300 0.021 0.000 0.855 1029 R HN 0.164 nan 8.270 nan 0.000 0.432 1030 I N 0.159 120.735 120.570 0.010 0.000 2.151 1030 I HA -0.318 3.852 4.170 0.000 0.000 0.243 1030 I C 2.140 178.245 176.117 -0.019 0.000 1.080 1030 I CA 1.266 62.559 61.300 -0.012 0.000 1.339 1030 I CB -0.212 37.773 38.000 -0.026 0.000 1.039 1030 I HN 0.072 nan 8.210 nan 0.000 0.409 1031 V N 0.630 120.545 119.914 0.002 0.000 2.332 1031 V HA -0.311 3.809 4.120 0.000 0.000 0.248 1031 V C 2.015 178.164 176.094 0.092 0.000 1.055 1031 V CA 2.078 64.378 62.300 0.001 0.000 1.038 1031 V CB -0.632 31.236 31.823 0.074 0.000 0.651 1031 V HN 0.415 nan 8.190 nan 0.000 0.450 1032 D N -0.280 120.203 120.400 0.138 0.000 2.149 1032 D HA -0.120 4.520 4.640 0.000 0.000 0.201 1032 D C 1.913 178.310 176.300 0.162 0.000 0.972 1032 D CA 1.110 55.229 54.000 0.199 0.000 0.835 1032 D CB -0.271 40.605 40.800 0.127 0.000 0.966 1032 D HN 0.439 nan 8.370 nan 0.000 0.476 1033 D N -0.087 120.361 120.400 0.080 0.000 2.149 1033 D HA -0.053 4.587 4.640 0.000 0.000 0.201 1033 D C 2.110 178.425 176.300 0.025 0.000 0.972 1033 D CA 0.451 54.482 54.000 0.052 0.000 0.835 1033 D CB -0.141 40.670 40.800 0.018 0.000 0.966 1033 D HN 0.229 nan 8.370 nan 0.000 0.476 1034 M N -0.385 119.190 119.600 -0.042 0.000 2.159 1034 M HA -0.131 4.349 4.480 0.000 0.000 0.263 1034 M C 1.824 178.004 176.300 -0.200 0.000 1.063 1034 M CA 1.018 56.227 55.300 -0.151 0.000 1.110 1034 M CB -0.069 32.382 32.600 -0.249 0.000 1.374 1034 M HN -0.081 nan 8.290 nan 0.000 0.411 1035 F N 0.527 120.449 119.950 -0.047 0.000 2.075 1035 F HA -0.211 4.316 4.527 -0.000 0.000 0.297 1035 F C 2.438 178.261 175.800 0.038 0.000 1.113 1035 F CA 1.693 59.645 58.000 -0.080 0.000 1.218 1035 F CB -0.831 38.206 39.000 0.062 0.000 0.984 1035 F HN 0.175 nan 8.300 nan 0.000 0.472 1036 E N -0.514 119.882 120.200 0.327 0.000 2.097 1036 E HA -0.221 4.130 4.350 0.000 0.000 0.196 1036 E C 2.042 178.745 176.600 0.172 0.000 1.000 1036 E CA 2.041 58.595 56.400 0.256 0.000 0.804 1036 E CB -0.082 29.715 29.700 0.161 0.000 0.740 1036 E HN 0.333 nan 8.360 nan 0.000 0.454 1037 T N 0.743 115.348 114.554 0.086 0.000 2.770 1037 T HA -0.164 4.186 4.350 0.000 0.000 0.263 1037 T C 1.800 176.512 174.700 0.021 0.000 1.039 1037 T CA 1.278 63.401 62.100 0.039 0.000 1.142 1037 T CB -0.224 68.641 68.868 -0.005 0.000 0.868 1037 T HN 0.234 nan 8.240 nan 0.000 0.435 1038 M N 0.225 119.796 119.600 -0.049 0.000 2.082 1038 M HA -0.214 4.266 4.480 0.000 0.000 0.258 1038 M C 1.971 178.246 176.300 -0.041 0.000 1.071 1038 M CA 1.974 57.204 55.300 -0.116 0.000 1.103 1038 M CB -0.347 32.081 32.600 -0.287 0.000 1.307 1038 M HN 0.251 nan 8.290 nan 0.000 0.409 1039 Y N 0.212 120.566 120.300 0.091 0.000 2.224 1039 Y HA -0.125 4.425 4.550 0.000 0.000 0.289 1039 Y C 2.639 178.567 175.900 0.048 0.000 1.146 1039 Y CA 1.338 59.481 58.100 0.072 0.000 1.182 1039 Y CB -1.373 37.133 38.460 0.077 0.000 0.983 1039 Y HN 0.407 nan 8.280 nan 0.000 0.524 1040 A N 0.126 123.066 122.820 0.200 0.000 1.877 1040 A HA -0.144 4.176 4.320 0.000 0.000 0.216 1040 A C 1.987 179.624 177.584 0.090 0.000 1.186 1040 A CA 1.755 53.865 52.037 0.120 0.000 0.620 1040 A CB -0.369 18.686 19.000 0.092 0.000 0.822 1040 A HN 0.299 nan 8.150 nan 0.000 0.443 1041 E N -0.195 120.050 120.200 0.075 0.000 2.481 1041 E HA 0.019 4.369 4.350 0.000 0.000 0.195 1041 E C -0.398 176.236 176.600 0.056 0.000 1.047 1041 E CA 0.377 56.811 56.400 0.057 0.000 0.867 1041 E CB -0.244 29.483 29.700 0.044 0.000 0.858 1041 E HN 0.701 nan 8.360 nan 0.000 0.513 1042 E N -0.116 120.130 120.200 0.077 0.000 2.287 1042 E HA -0.153 4.197 4.350 0.000 0.000 0.229 1042 E C 0.296 176.924 176.600 0.047 0.000 1.194 1042 E CA 0.427 56.875 56.400 0.080 0.000 0.704 1042 E CB -1.617 28.123 29.700 0.067 0.000 1.216 1042 E HN 0.276 nan 8.360 nan 0.000 0.381 1043 G N 0.274 109.086 108.800 0.019 0.000 2.552 1043 G HA2 0.634 4.594 3.960 0.000 0.000 0.318 1043 G HA3 0.634 4.594 3.960 0.000 0.000 0.318 1043 G C 0.869 175.753 174.900 -0.026 0.000 1.240 1043 G CA -0.297 44.797 45.100 -0.010 0.000 1.002 1043 G HN 0.277 nan 8.290 nan 0.000 0.493 1044 I N -2.821 117.725 120.570 -0.040 0.000 4.154 1044 I HA 0.507 4.677 4.170 0.000 0.000 0.334 1044 I C 0.607 176.689 176.117 -0.058 0.000 1.371 1044 I CA -0.283 60.994 61.300 -0.037 0.000 1.110 1044 I CB 0.755 38.743 38.000 -0.021 0.000 1.085 1044 I HN 0.493 nan 8.210 nan 0.000 0.398 1045 G N 1.718 110.473 108.800 -0.075 0.000 2.696 1045 G HA2 0.670 4.630 3.960 0.000 0.000 0.295 1045 G HA3 0.670 4.630 3.960 0.000 0.000 0.295 1045 G C -2.177 172.678 174.900 -0.075 0.000 1.398 1045 G CA -0.522 44.537 45.100 -0.068 0.000 0.920 1045 G HN 0.047 nan 8.290 nan 0.000 0.492 1046 L N 0.859 122.018 121.223 -0.107 0.000 2.505 1046 L HA 0.808 5.148 4.340 0.000 0.000 0.266 1046 L C -0.058 176.735 176.870 -0.129 0.000 0.954 1046 L CA -0.422 54.340 54.840 -0.130 0.000 0.852 1046 L CB 1.934 43.888 42.059 -0.175 0.000 1.282 1046 L HN 0.988 nan 8.230 nan 0.000 0.403 1047 A N 3.220 125.957 122.820 -0.140 0.000 2.306 1047 A HA 0.729 5.049 4.320 0.000 0.000 0.314 1047 A C 1.147 178.643 177.584 -0.148 0.000 1.164 1047 A CA 0.084 52.057 52.037 -0.106 0.000 0.822 1047 A CB 1.224 20.205 19.000 -0.032 0.000 1.130 1047 A HN 1.232 nan 8.150 nan 0.000 0.496 1048 A N 1.453 124.201 122.820 -0.121 0.000 1.927 1048 A HA -0.201 4.119 4.320 0.000 0.000 0.220 1048 A C 2.291 179.759 177.584 -0.194 0.000 1.185 1048 A CA 2.954 54.904 52.037 -0.145 0.000 0.639 1048 A CB -1.335 17.591 19.000 -0.122 0.000 0.820 1048 A HN 1.651 nan 8.150 nan 0.000 0.451 1049 T N -1.840 112.618 114.554 -0.159 0.000 2.977 1049 T HA -0.179 4.171 4.350 0.000 0.000 0.271 1049 T C 1.764 176.387 174.700 -0.129 0.000 1.105 1049 T CA 1.787 63.788 62.100 -0.165 0.000 1.116 1049 T CB -0.404 68.494 68.868 0.050 0.000 0.878 1049 T HN 0.656 nan 8.240 nan 0.000 0.509 1050 Q N 0.355 120.056 119.800 -0.165 0.000 2.245 1050 Q HA 0.076 4.416 4.340 0.000 0.000 0.201 1050 Q C 1.928 177.868 176.000 -0.100 0.000 0.955 1050 Q CA 1.239 56.954 55.803 -0.145 0.000 0.870 1050 Q CB 0.142 28.740 28.738 -0.234 0.000 0.945 1050 Q HN 0.696 nan 8.270 nan 0.000 0.461 1051 V N -2.586 117.252 119.914 -0.127 0.000 3.170 1051 V HA 0.193 4.313 4.120 0.000 0.000 0.354 1051 V C -0.184 175.832 176.094 -0.130 0.000 1.350 1051 V CA 0.122 62.358 62.300 -0.106 0.000 1.244 1051 V CB 0.059 31.823 31.823 -0.098 0.000 1.222 1051 V HN 0.174 nan 8.190 nan 0.000 0.478 1052 D N 0.335 120.634 120.400 -0.169 0.000 2.945 1052 D HA -0.211 4.429 4.640 0.000 0.000 0.225 1052 D C -0.246 175.821 176.300 -0.388 0.000 1.158 1052 D CA 1.127 55.007 54.000 -0.201 0.000 0.805 1052 D CB -1.320 39.466 40.800 -0.024 0.000 1.098 1052 D HN 0.705 nan 8.370 nan 0.000 0.426 1053 I N 1.089 121.379 120.570 -0.467 0.000 2.355 1053 I HA 0.165 4.335 4.170 0.000 0.000 0.288 1053 I C 0.551 176.351 176.117 -0.529 0.000 0.999 1053 I CA -0.681 60.392 61.300 -0.378 0.000 1.163 1053 I CB 1.438 39.327 38.000 -0.185 0.000 1.316 1053 I HN -0.021 nan 8.210 nan 0.000 0.454 1054 H N 6.528 125.590 119.070 -0.013 0.000 2.498 1054 H HA 0.383 4.939 4.556 -0.000 0.000 0.239 1054 H C -0.527 174.798 175.328 -0.006 0.000 1.586 1054 H CA -0.031 56.011 56.048 -0.009 0.000 1.164 1054 H CB 0.123 29.880 29.762 -0.008 0.000 1.597 1054 H HN 0.597 nan 8.280 nan 0.000 0.516 1055 Q N 0.239 120.029 119.800 -0.016 0.000 2.458 1055 Q HA 0.418 4.758 4.340 0.000 0.000 0.282 1055 Q C 0.037 176.035 176.000 -0.004 0.000 1.106 1055 Q CA -1.038 54.768 55.803 0.005 0.000 0.814 1055 Q CB 2.502 31.237 28.738 -0.005 0.000 1.425 1055 Q HN 0.276 nan 8.270 nan 0.000 0.437 1056 R N 1.371 121.875 120.500 0.008 0.000 3.268 1056 R HA 0.284 4.624 4.340 0.000 0.000 0.217 1056 R C -0.680 175.621 176.300 0.001 0.000 1.568 1056 R CA 0.269 56.374 56.100 0.009 0.000 1.322 1056 R CB -0.637 29.671 30.300 0.013 0.000 1.280 1056 R HN 0.354 nan 8.270 nan 0.000 0.667 1057 I N 2.454 123.016 120.570 -0.014 0.000 2.545 1057 I HA 0.443 4.613 4.170 0.000 0.000 0.292 1057 I C -0.323 175.768 176.117 -0.044 0.000 1.040 1057 I CA -0.769 60.515 61.300 -0.026 0.000 1.068 1057 I CB 2.224 40.197 38.000 -0.045 0.000 1.251 1057 I HN 0.215 nan 8.210 nan 0.000 0.424 1058 I N 6.082 126.627 120.570 -0.042 0.000 2.582 1058 I HA 0.469 4.639 4.170 0.000 0.000 0.292 1058 I C -0.743 175.298 176.117 -0.127 0.000 1.066 1058 I CA -1.025 60.240 61.300 -0.060 0.000 1.053 1058 I CB 2.335 40.340 38.000 0.008 0.000 1.241 1058 I HN 0.272 nan 8.210 nan 0.000 0.421 1059 V N 4.525 124.286 119.914 -0.254 0.000 2.555 1059 V HA 0.732 4.852 4.120 0.000 0.000 0.302 1059 V C -0.652 175.297 176.094 -0.241 0.000 1.038 1059 V CA -0.447 61.590 62.300 -0.438 0.000 0.887 1059 V CB 1.898 32.991 31.823 -1.217 0.000 0.991 1059 V HN 0.609 nan 8.190 nan 0.000 0.434 1060 I N 2.932 123.471 120.570 -0.052 0.000 2.769 1060 I HA 0.635 4.805 4.170 0.000 0.000 0.298 1060 I C -1.533 174.668 176.117 0.141 0.000 1.128 1060 I CA -0.223 61.095 61.300 0.030 0.000 1.031 1060 I CB 2.477 40.509 38.000 0.053 0.000 1.235 1060 I HN 0.784 nan 8.210 nan 0.000 0.423 1061 D N 3.911 124.363 120.400 0.086 0.000 2.375 1061 D HA 0.235 4.875 4.640 0.000 0.000 0.241 1061 D C 0.032 176.378 176.300 0.076 0.000 1.361 1061 D CA -0.338 53.733 54.000 0.118 0.000 0.995 1061 D CB 1.792 42.708 40.800 0.194 0.000 1.312 1061 D HN 0.265 nan 8.370 nan 0.000 0.576 1062 V N 1.612 121.561 119.914 0.059 0.000 3.577 1062 V HA 0.283 4.403 4.120 0.000 0.000 0.294 1062 V C 0.759 176.875 176.094 0.038 0.000 1.317 1062 V CA 0.183 62.505 62.300 0.037 0.000 1.169 1062 V CB -0.857 30.981 31.823 0.024 0.000 1.011 1062 V HN 0.428 nan 8.190 nan 0.000 0.426 1063 S N 0.017 115.748 115.700 0.052 0.000 2.646 1063 S HA 0.458 4.928 4.470 0.000 0.000 0.276 1063 S C 0.589 175.213 174.600 0.041 0.000 1.222 1063 S CA -0.142 58.082 58.200 0.041 0.000 1.014 1063 S CB 1.816 65.040 63.200 0.040 0.000 0.991 1063 S HN 0.394 nan 8.310 nan 0.000 0.533 1064 E N 0.915 121.131 120.200 0.026 0.000 2.190 1064 E HA 0.066 4.416 4.350 0.000 0.000 0.191 1064 E C 1.054 177.665 176.600 0.019 0.000 0.978 1064 E CA 0.415 56.828 56.400 0.021 0.000 0.839 1064 E CB -0.145 29.562 29.700 0.012 0.000 0.787 1064 E HN 0.566 nan 8.360 nan 0.000 0.473 1065 N N 1.102 119.811 118.700 0.014 0.000 2.461 1065 N HA -0.006 4.734 4.740 0.000 0.000 0.188 1065 N C -0.431 175.082 175.510 0.004 0.000 1.134 1065 N CA 0.235 53.287 53.050 0.003 0.000 0.878 1065 N CB 0.244 38.727 38.487 -0.008 0.000 0.972 1065 N HN -0.024 nan 8.380 nan 0.000 0.456 1066 R N 1.207 121.731 120.500 0.040 0.000 3.264 1066 R HA -0.158 4.182 4.340 0.000 0.000 0.251 1066 R C -0.904 175.406 176.300 0.018 0.000 0.971 1066 R CA 0.849 57.002 56.100 0.088 0.000 0.658 1066 R CB -2.808 27.547 30.300 0.091 0.000 1.095 1066 R HN 0.486 nan 8.270 nan 0.000 0.443 1067 D N -1.602 118.806 120.400 0.014 0.000 2.865 1067 D HA 0.137 4.777 4.640 0.000 0.000 0.347 1067 D C -0.362 175.931 176.300 -0.011 0.000 1.498 1067 D CA -0.378 53.604 54.000 -0.031 0.000 0.787 1067 D CB 0.422 41.182 40.800 -0.066 0.000 1.190 1067 D HN 0.302 nan 8.370 nan 0.000 0.445 1068 E N 0.900 121.121 120.200 0.035 0.000 2.331 1068 E HA 0.328 4.678 4.350 0.000 0.000 0.243 1068 E C -0.648 175.983 176.600 0.051 0.000 0.925 1068 E CA -0.666 55.747 56.400 0.022 0.000 0.760 1068 E CB 1.428 31.142 29.700 0.024 0.000 1.254 1068 E HN 0.057 nan 8.360 nan 0.000 0.419 1069 R N 1.962 122.454 120.500 -0.014 0.000 2.265 1069 R HA 0.337 4.677 4.340 0.000 0.000 0.314 1069 R C -0.577 175.792 176.300 0.114 0.000 1.053 1069 R CA -0.451 55.642 56.100 -0.012 0.000 0.931 1069 R CB 0.608 30.619 30.300 -0.482 0.000 1.024 1069 R HN 0.220 nan 8.270 nan 0.000 0.457 1070 L N 3.854 125.238 121.223 0.269 0.000 2.356 1070 L HA 0.471 4.811 4.340 0.000 0.000 0.277 1070 L C -1.277 175.747 176.870 0.255 0.000 0.996 1070 L CA -0.611 54.341 54.840 0.187 0.000 0.822 1070 L CB 2.044 44.180 42.059 0.129 0.000 1.256 1070 L HN 0.319 nan 8.230 nan 0.000 0.413 1071 V N 6.202 126.238 119.914 0.203 0.000 2.495 1071 V HA 0.529 4.649 4.120 0.000 0.000 0.298 1071 V C -0.725 175.514 176.094 0.242 0.000 1.031 1071 V CA -0.487 61.922 62.300 0.181 0.000 0.871 1071 V CB 1.666 33.602 31.823 0.189 0.000 0.988 1071 V HN 0.540 nan 8.190 nan 0.000 0.432 1072 L N 6.271 127.601 121.223 0.178 0.000 2.377 1072 L HA 0.587 4.927 4.340 0.000 0.000 0.270 1072 L C -0.511 176.413 176.870 0.090 0.000 0.991 1072 L CA 0.252 55.201 54.840 0.182 0.000 0.851 1072 L CB 1.415 43.550 42.059 0.128 0.000 1.218 1072 L HN 0.488 nan 8.230 nan 0.000 0.420 1073 I N 3.981 124.605 120.570 0.090 0.000 2.378 1073 I HA 0.364 4.534 4.170 0.000 0.000 0.291 1073 I C -0.138 175.987 176.117 0.013 0.000 0.992 1073 I CA -0.634 60.693 61.300 0.046 0.000 1.154 1073 I CB 1.265 39.301 38.000 0.059 0.000 1.315 1073 I HN 0.573 nan 8.210 nan 0.000 0.448 1074 N N 4.241 122.943 118.700 0.003 0.000 2.714 1074 N HA -0.116 4.624 4.740 0.000 0.000 0.253 1074 N C -2.399 173.089 175.510 -0.036 0.000 1.024 1074 N CA 0.232 53.275 53.050 -0.011 0.000 0.726 1074 N CB -1.202 37.279 38.487 -0.011 0.000 0.908 1074 N HN 0.370 nan 8.380 nan 0.000 0.542 1075 P HA 0.092 nan 4.420 nan 0.000 0.271 1075 P C -0.110 177.162 177.300 -0.047 0.000 1.216 1075 P CA 0.417 63.481 63.100 -0.060 0.000 0.776 1075 P CB 0.725 32.409 31.700 -0.026 0.000 0.881 1076 E N 2.040 122.200 120.200 -0.066 0.000 2.293 1076 E HA 0.495 4.845 4.350 0.000 0.000 0.270 1076 E C -1.273 175.302 176.600 -0.042 0.000 0.879 1076 E CA -1.323 55.050 56.400 -0.044 0.000 0.756 1076 E CB 1.380 31.055 29.700 -0.043 0.000 1.208 1076 E HN 0.160 nan 8.360 nan 0.000 0.428 1077 L N 4.528 125.738 121.223 -0.022 0.000 2.278 1077 L HA 0.228 4.568 4.340 0.000 0.000 0.287 1077 L C -0.212 176.648 176.870 -0.016 0.000 1.072 1077 L CA 0.005 54.835 54.840 -0.016 0.000 0.819 1077 L CB 0.448 42.506 42.059 -0.003 0.000 1.176 1077 L HN 0.879 nan 8.230 nan 0.000 0.435 1078 L N 3.030 124.242 121.223 -0.019 0.000 2.221 1078 L HA 0.304 4.644 4.340 0.000 0.000 0.202 1078 L C 0.351 177.215 176.870 -0.009 0.000 1.074 1078 L CA 0.402 55.232 54.840 -0.017 0.000 0.795 1078 L CB 0.072 42.118 42.059 -0.021 0.000 0.960 1078 L HN 0.626 nan 8.230 nan 0.000 0.458 1079 E N -0.343 119.853 120.200 -0.006 0.000 2.390 1079 E HA 0.409 4.759 4.350 0.000 0.000 0.277 1079 E C -1.268 175.331 176.600 -0.001 0.000 0.939 1079 E CA -0.702 55.697 56.400 -0.003 0.000 0.769 1079 E CB 2.599 32.298 29.700 -0.002 0.000 1.251 1079 E HN 0.010 nan 8.360 nan 0.000 0.450 1080 K N -0.512 119.887 120.400 -0.001 0.000 2.536 1080 K HA 0.812 5.132 4.320 0.000 0.000 0.269 1080 K C -1.313 175.286 176.600 -0.003 0.000 0.965 1080 K CA -0.847 55.440 56.287 -0.001 0.000 0.860 1080 K CB 2.155 34.654 32.500 -0.002 0.000 1.423 1080 K HN 0.514 nan 8.250 nan 0.000 0.438 1081 S N -0.288 115.409 115.700 -0.004 0.000 2.552 1081 S HA 0.777 5.247 4.470 0.000 0.000 0.272 1081 S C -0.018 174.577 174.600 -0.009 0.000 1.150 1081 S CA -0.145 58.052 58.200 -0.006 0.000 0.849 1081 S CB 1.069 64.267 63.200 -0.003 0.000 1.113 1081 S HN 1.795 nan 8.310 nan 0.000 0.458 1082 G N 0.755 109.549 108.800 -0.010 0.000 2.728 1082 G HA2 0.314 4.274 3.960 0.000 0.000 0.294 1082 G HA3 0.314 4.274 3.960 0.000 0.000 0.294 1082 G C -1.039 173.849 174.900 -0.019 0.000 1.342 1082 G CA 0.001 45.093 45.100 -0.013 0.000 0.866 1082 G HN 1.872 nan 8.290 nan 0.000 0.534 1083 E N -0.962 119.224 120.200 -0.023 0.000 2.372 1083 E HA 0.777 5.127 4.350 0.000 0.000 0.279 1083 E C -0.270 176.309 176.600 -0.035 0.000 0.946 1083 E CA -0.075 56.306 56.400 -0.033 0.000 0.769 1083 E CB 1.556 31.235 29.700 -0.034 0.000 1.230 1083 E HN 1.509 nan 8.360 nan 0.000 0.442 1084 T N -1.038 113.489 114.554 -0.046 0.000 2.647 1084 T HA 0.887 5.237 4.350 0.000 0.000 0.295 1084 T C -0.188 174.475 174.700 -0.062 0.000 1.126 1084 T CA -0.725 61.347 62.100 -0.046 0.000 1.040 1084 T CB 1.738 70.582 68.868 -0.040 0.000 1.472 1084 T HN 0.897 nan 8.240 nan 0.000 0.500 1085 G N 0.815 109.579 108.800 -0.060 0.000 2.524 1085 G HA2 0.524 4.484 3.960 0.000 0.000 0.306 1085 G HA3 0.524 4.484 3.960 0.000 0.000 0.306 1085 G C -0.920 173.939 174.900 -0.068 0.000 1.420 1085 G CA -0.825 44.230 45.100 -0.075 0.000 1.086 1085 G HN 1.056 nan 8.290 nan 0.000 0.591 1086 I N -1.701 118.822 120.570 -0.079 0.000 3.217 1086 I HA 0.710 4.880 4.170 0.000 0.000 0.308 1086 I C -0.422 175.632 176.117 -0.105 0.000 1.091 1086 I CA -1.240 60.014 61.300 -0.077 0.000 1.013 1086 I CB 2.181 40.139 38.000 -0.069 0.000 1.250 1086 I HN 0.334 nan 8.210 nan 0.000 0.496 1087 E N 2.214 122.355 120.200 -0.098 0.000 2.052 1087 E HA 0.213 4.563 4.350 0.000 0.000 0.283 1087 E C -0.879 175.621 176.600 -0.166 0.000 1.071 1087 E CA -0.119 56.205 56.400 -0.126 0.000 0.851 1087 E CB 0.794 30.446 29.700 -0.081 0.000 1.066 1087 E HN 0.473 nan 8.360 nan 0.000 0.396 1088 E N 1.276 121.303 120.200 -0.288 0.000 2.313 1088 E HA 0.373 4.723 4.350 0.000 0.000 0.272 1088 E C 0.160 176.561 176.600 -0.333 0.000 1.038 1088 E CA -0.418 55.782 56.400 -0.333 0.000 0.863 1088 E CB 1.435 30.880 29.700 -0.424 0.000 1.060 1088 E HN 0.511 nan 8.360 nan 0.000 0.402 1089 G N 0.313 109.056 108.800 -0.096 0.000 3.108 1089 G HA2 0.574 4.534 3.960 0.000 0.000 0.268 1089 G HA3 0.574 4.534 3.960 0.000 0.000 0.268 1089 G C -1.414 173.698 174.900 0.353 0.000 1.361 1089 G CA -0.361 44.829 45.100 0.150 0.000 1.047 1089 G HN 0.623 nan 8.290 nan 0.000 0.540 1090 C N -0.562 118.951 119.300 0.353 0.000 3.199 1090 C HA 0.345 4.805 4.460 0.000 0.000 0.392 1090 C C 1.257 176.348 174.990 0.168 0.000 1.050 1090 C CA -0.636 58.603 59.018 0.368 0.000 1.222 1090 C CB 0.175 28.225 27.740 0.516 0.000 1.595 1090 C HN 0.706 nan 8.230 nan 0.000 0.560 1091 L N 2.811 124.100 121.223 0.111 0.000 2.362 1091 L HA -0.002 4.338 4.340 0.000 0.000 0.219 1091 L C 2.093 178.947 176.870 -0.028 0.000 1.134 1091 L CA 1.294 56.152 54.840 0.029 0.000 0.807 1091 L CB -0.167 41.911 42.059 0.031 0.000 0.927 1091 L HN 0.776 nan 8.230 nan 0.000 0.447 1092 S N -0.557 115.159 115.700 0.026 0.000 2.524 1092 S HA 0.242 4.712 4.470 0.000 0.000 0.216 1092 S C 0.947 175.496 174.600 -0.086 0.000 0.987 1092 S CA 0.231 58.448 58.200 0.028 0.000 0.909 1092 S CB 0.268 63.523 63.200 0.091 0.000 0.781 1092 S HN 0.221 nan 8.310 nan 0.000 0.521 1093 I N 3.333 123.850 120.570 -0.088 0.000 2.697 1093 I HA 0.246 4.416 4.170 0.000 0.000 0.279 1093 I C -2.721 173.348 176.117 -0.079 0.000 1.171 1093 I CA -2.179 59.054 61.300 -0.112 0.000 1.135 1093 I CB 1.390 39.281 38.000 -0.183 0.000 1.445 1093 I HN -0.126 nan 8.210 nan 0.000 0.541 1094 P HA 0.117 nan 4.420 nan 0.000 0.276 1094 P C 0.097 177.373 177.300 -0.040 0.000 1.253 1094 P CA 0.531 63.546 63.100 -0.142 0.000 0.766 1094 P CB 1.034 32.575 31.700 -0.264 0.000 0.845 1095 E N -0.917 119.286 120.200 0.004 0.000 4.028 1095 E HA -0.171 4.179 4.350 0.000 0.000 0.343 1095 E C -0.093 176.541 176.600 0.056 0.000 0.700 1095 E CA 0.877 57.293 56.400 0.027 0.000 1.288 1095 E CB -0.845 28.864 29.700 0.014 0.000 1.677 1095 E HN 0.578 nan 8.360 nan 0.000 0.424 1096 Q N 0.586 120.441 119.800 0.091 0.000 2.235 1096 Q HA 0.517 4.857 4.340 0.000 0.000 0.250 1096 Q C -0.119 176.023 176.000 0.237 0.000 0.909 1096 Q CA 0.244 56.136 55.803 0.148 0.000 0.910 1096 Q CB 1.374 30.206 28.738 0.156 0.000 1.223 1096 Q HN 0.164 nan 8.270 nan 0.000 0.432 1097 R N 0.250 120.852 120.500 0.170 0.000 2.725 1097 R HA 0.901 5.241 4.340 0.000 0.000 0.277 1097 R C -1.201 175.110 176.300 0.019 0.000 0.987 1097 R CA -0.756 55.387 56.100 0.072 0.000 0.901 1097 R CB 2.205 32.504 30.300 -0.000 0.000 1.207 1097 R HN 0.691 nan 8.270 nan 0.000 0.463 1098 A N 2.043 124.761 122.820 -0.170 0.000 2.606 1098 A HA 0.482 4.802 4.320 0.000 0.000 0.293 1098 A C -1.701 175.759 177.584 -0.205 0.000 1.082 1098 A CA -0.731 51.244 52.037 -0.102 0.000 0.685 1098 A CB 1.543 20.580 19.000 0.062 0.000 1.284 1098 A HN 0.670 nan 8.150 nan 0.000 0.408 1099 L N 1.638 122.797 121.223 -0.107 0.000 2.331 1099 L HA 0.697 5.037 4.340 0.000 0.000 0.278 1099 L C -1.131 175.677 176.870 -0.103 0.000 1.106 1099 L CA -0.410 54.363 54.840 -0.113 0.000 0.824 1099 L CB 1.032 43.050 42.059 -0.069 0.000 1.142 1099 L HN 0.499 nan 8.230 nan 0.000 0.443 1100 V N 5.897 125.726 119.914 -0.141 0.000 2.656 1100 V HA 0.450 4.570 4.120 0.000 0.000 0.307 1100 V C -2.230 173.742 176.094 -0.203 0.000 1.051 1100 V CA -1.641 60.562 62.300 -0.161 0.000 0.893 1100 V CB 2.123 33.845 31.823 -0.169 0.000 0.999 1100 V HN 0.719 nan 8.190 nan 0.000 0.426 1101 P HA 0.380 nan 4.420 nan 0.000 0.276 1101 P C -0.826 176.318 177.300 -0.261 0.000 1.243 1101 P CA -0.219 62.755 63.100 -0.210 0.000 0.768 1101 P CB 0.445 32.043 31.700 -0.170 0.000 0.856 1102 R N 1.935 122.338 120.500 -0.162 0.000 2.837 1102 R HA 0.740 5.080 4.340 0.000 0.000 0.271 1102 R C -0.361 175.892 176.300 -0.078 0.000 0.993 1102 R CA -1.206 54.818 56.100 -0.128 0.000 0.931 1102 R CB 1.710 31.953 30.300 -0.096 0.000 1.206 1102 R HN 0.420 nan 8.270 nan 0.000 0.474 1103 A N 0.579 123.366 122.820 -0.055 0.000 2.386 1103 A HA 0.098 4.418 4.320 0.000 0.000 0.248 1103 A C 1.008 178.576 177.584 -0.027 0.000 1.082 1103 A CA 0.051 52.068 52.037 -0.033 0.000 0.789 1103 A CB 0.355 19.342 19.000 -0.020 0.000 1.025 1103 A HN 0.886 nan 8.150 nan 0.000 0.490 1104 E N 0.508 120.696 120.200 -0.020 0.000 2.201 1104 E HA 0.053 4.403 4.350 0.000 0.000 0.193 1104 E C -0.045 176.550 176.600 -0.008 0.000 0.957 1104 E CA 0.523 56.913 56.400 -0.017 0.000 0.858 1104 E CB 0.095 29.786 29.700 -0.016 0.000 0.816 1104 E HN 0.616 nan 8.360 nan 0.000 0.475 1105 K N 0.885 121.282 120.400 -0.005 0.000 2.324 1105 K HA 0.489 4.809 4.320 0.000 0.000 0.253 1105 K C -1.527 175.075 176.600 0.003 0.000 0.932 1105 K CA -0.633 55.655 56.287 0.001 0.000 0.799 1105 K CB 2.918 35.419 32.500 0.002 0.000 1.154 1105 K HN -0.112 nan 8.250 nan 0.000 0.425 1106 V N 2.733 122.652 119.914 0.008 0.000 2.841 1106 V HA 0.345 4.465 4.120 0.000 0.000 0.310 1106 V C -1.169 174.933 176.094 0.012 0.000 1.090 1106 V CA -0.796 61.509 62.300 0.009 0.000 0.930 1106 V CB 2.207 34.038 31.823 0.012 0.000 1.014 1106 V HN 0.625 nan 8.190 nan 0.000 0.425 1107 K N 5.998 126.402 120.400 0.006 0.000 2.413 1107 K HA 0.667 4.987 4.320 0.000 0.000 0.257 1107 K C -1.218 175.376 176.600 -0.010 0.000 0.946 1107 K CA -0.479 55.810 56.287 0.005 0.000 0.823 1107 K CB 1.633 34.135 32.500 0.002 0.000 1.109 1107 K HN 0.723 nan 8.250 nan 0.000 0.427 1108 I N -0.018 120.540 120.570 -0.020 0.000 2.740 1108 I HA 0.601 4.771 4.170 0.000 0.000 0.303 1108 I C -0.824 175.213 176.117 -0.134 0.000 1.044 1108 I CA -1.149 60.112 61.300 -0.063 0.000 1.064 1108 I CB 2.087 40.051 38.000 -0.059 0.000 1.249 1108 I HN 0.463 nan 8.210 nan 0.000 0.433 1109 R N 3.155 123.552 120.500 -0.172 0.000 2.460 1109 R HA 0.912 5.252 4.340 0.000 0.000 0.303 1109 R C -1.037 175.039 176.300 -0.373 0.000 0.968 1109 R CA -0.395 55.546 56.100 -0.265 0.000 0.889 1109 R CB 1.783 31.992 30.300 -0.152 0.000 1.123 1109 R HN 1.033 nan 8.270 nan 0.000 0.455 1110 A N 3.603 126.019 122.820 -0.674 0.000 2.581 1110 A HA 0.546 4.866 4.320 0.000 0.000 0.290 1110 A C -1.759 175.561 177.584 -0.440 0.000 1.119 1110 A CA -0.794 50.913 52.037 -0.550 0.000 0.670 1110 A CB 1.185 19.868 19.000 -0.528 0.000 1.280 1110 A HN 0.571 nan 8.150 nan 0.000 0.425 1111 L N 1.392 122.576 121.223 -0.065 0.000 2.325 1111 L HA 0.465 4.805 4.340 0.000 0.000 0.278 1111 L C -0.270 176.812 176.870 0.352 0.000 1.023 1111 L CA -0.962 53.967 54.840 0.148 0.000 0.811 1111 L CB 1.642 43.751 42.059 0.082 0.000 1.249 1111 L HN 0.963 nan 8.230 nan 0.000 0.431 1112 D N 0.821 121.451 120.400 0.383 0.000 2.511 1112 D HA 0.110 4.750 4.640 0.000 0.000 0.276 1112 D C 0.931 177.316 176.300 0.142 0.000 1.220 1112 D CA -0.664 53.484 54.000 0.247 0.000 1.077 1112 D CB 0.538 41.376 40.800 0.064 0.000 1.126 1112 D HN 0.341 nan 8.370 nan 0.000 0.583 1113 R N -0.990 119.571 120.500 0.101 0.000 2.200 1113 R HA -0.104 4.236 4.340 0.000 0.000 0.234 1113 R C 0.003 176.343 176.300 0.067 0.000 1.127 1113 R CA 1.269 57.422 56.100 0.088 0.000 0.989 1113 R CB -0.066 30.287 30.300 0.089 0.000 0.869 1113 R HN 0.400 nan 8.270 nan 0.000 0.459 1114 D N -1.153 119.284 120.400 0.061 0.000 2.427 1114 D HA 0.146 4.786 4.640 0.000 0.000 0.224 1114 D C 0.659 176.993 176.300 0.057 0.000 1.157 1114 D CA 0.669 54.699 54.000 0.050 0.000 0.828 1114 D CB 0.796 41.618 40.800 0.037 0.000 0.974 1114 D HN 0.394 nan 8.370 nan 0.000 0.498 1115 G N 1.487 110.330 108.800 0.071 0.000 2.187 1115 G HA2 -0.296 3.664 3.960 0.000 0.000 0.261 1115 G HA3 -0.296 3.664 3.960 0.000 0.000 0.261 1115 G C 0.372 175.318 174.900 0.076 0.000 1.000 1115 G CA 0.150 45.291 45.100 0.068 0.000 0.718 1115 G HN 0.109 nan 8.290 nan 0.000 0.519 1116 K N 1.344 121.803 120.400 0.098 0.000 2.276 1116 K HA 0.351 4.671 4.320 0.000 0.000 0.285 1116 K C -1.977 174.731 176.600 0.181 0.000 1.062 1116 K CA -2.046 54.307 56.287 0.110 0.000 0.918 1116 K CB 1.623 34.178 32.500 0.092 0.000 1.055 1116 K HN 0.204 nan 8.250 nan 0.000 0.477 1117 P HA 0.078 nan 4.420 nan 0.000 0.269 1117 P C -0.654 176.781 177.300 0.225 0.000 1.209 1117 P CA -0.016 63.148 63.100 0.107 0.000 0.776 1117 P CB 0.267 31.988 31.700 0.034 0.000 0.876 1118 F N -1.746 118.215 119.950 0.017 0.000 2.668 1118 F HA 0.628 5.155 4.527 0.000 0.000 0.309 1118 F C -1.088 174.722 175.800 0.017 0.000 1.117 1118 F CA -1.276 56.735 58.000 0.017 0.000 0.951 1118 F CB 1.440 40.452 39.000 0.020 0.000 1.323 1118 F HN 0.168 nan 8.300 nan 0.000 0.451 1119 E N 1.669 121.957 120.200 0.146 0.000 2.199 1119 E HA 0.625 4.975 4.350 0.000 0.000 0.269 1119 E C -1.933 174.779 176.600 0.185 0.000 0.899 1119 E CA -1.136 55.286 56.400 0.038 0.000 0.772 1119 E CB 2.858 32.572 29.700 0.023 0.000 1.155 1119 E HN 0.650 nan 8.360 nan 0.000 0.408 1120 L N 2.477 123.772 121.223 0.120 0.000 2.406 1120 L HA 0.317 4.657 4.340 0.000 0.000 0.272 1120 L C -1.140 175.779 176.870 0.082 0.000 0.980 1120 L CA -0.237 54.703 54.840 0.167 0.000 0.831 1120 L CB 1.661 43.885 42.059 0.275 0.000 1.253 1120 L HN 0.448 nan 8.230 nan 0.000 0.406 1121 E N 3.984 124.225 120.200 0.069 0.000 2.197 1121 E HA 0.749 5.099 4.350 0.000 0.000 0.281 1121 E C -0.895 175.733 176.600 0.046 0.000 0.995 1121 E CA -0.636 55.791 56.400 0.045 0.000 0.808 1121 E CB 1.666 31.387 29.700 0.034 0.000 1.093 1121 E HN 0.718 nan 8.360 nan 0.000 0.394 1122 A N 3.302 126.145 122.820 0.038 0.000 2.475 1122 A HA 0.590 4.910 4.320 0.000 0.000 0.301 1122 A C -1.361 176.236 177.584 0.022 0.000 1.059 1122 A CA -0.892 51.166 52.037 0.035 0.000 0.710 1122 A CB 1.393 20.420 19.000 0.044 0.000 1.288 1122 A HN 0.684 nan 8.150 nan 0.000 0.408 1123 D N -0.402 120.008 120.400 0.017 0.000 2.714 1123 D HA 0.795 5.435 4.640 0.000 0.000 0.278 1123 D C 0.591 176.895 176.300 0.007 0.000 1.102 1123 D CA 0.115 54.121 54.000 0.009 0.000 1.108 1123 D CB 0.450 41.253 40.800 0.005 0.000 1.444 1123 D HN 1.847 nan 8.370 nan 0.000 0.568 1124 G N -0.908 107.891 108.800 -0.000 0.000 2.542 1124 G HA2 -0.271 3.689 3.960 0.000 0.000 0.235 1124 G HA3 -0.271 3.689 3.960 0.000 0.000 0.235 1124 G C 0.599 175.495 174.900 -0.006 0.000 1.286 1124 G CA -0.044 45.054 45.100 -0.003 0.000 0.904 1124 G HN 0.684 nan 8.290 nan 0.000 0.577 1125 L N -0.030 121.189 121.223 -0.007 0.000 2.042 1125 L HA -0.051 4.289 4.340 0.000 0.000 0.210 1125 L C 3.105 179.974 176.870 -0.002 0.000 1.076 1125 L CA 2.152 56.986 54.840 -0.010 0.000 0.749 1125 L CB -0.556 41.498 42.059 -0.009 0.000 0.893 1125 L HN 0.598 nan 8.230 nan 0.000 0.432 1126 L N -0.540 120.689 121.223 0.010 0.000 1.990 1126 L HA -0.286 4.054 4.340 0.000 0.000 0.213 1126 L C 2.715 179.600 176.870 0.025 0.000 1.072 1126 L CA 1.898 56.752 54.840 0.023 0.000 0.755 1126 L CB -0.527 41.552 42.059 0.034 0.000 0.889 1126 L HN 0.338 nan 8.230 nan 0.000 0.432 1127 A N -0.301 122.530 122.820 0.019 0.000 1.930 1127 A HA -0.183 4.137 4.320 0.000 0.000 0.217 1127 A C 2.077 179.671 177.584 0.016 0.000 1.175 1127 A CA 1.376 53.424 52.037 0.019 0.000 0.627 1127 A CB -0.544 18.463 19.000 0.010 0.000 0.815 1127 A HN 0.454 nan 8.150 nan 0.000 0.443 1128 I N -0.903 119.670 120.570 0.004 0.000 2.179 1128 I HA -0.291 3.879 4.170 0.000 0.000 0.242 1128 I C 2.695 178.830 176.117 0.031 0.000 1.088 1128 I CA 1.380 62.681 61.300 0.001 0.000 1.357 1128 I CB -0.390 37.596 38.000 -0.024 0.000 1.051 1128 I HN 0.559 nan 8.210 nan 0.000 0.409 1129 C N 1.132 120.440 119.300 0.014 0.000 2.450 1129 C HA -0.050 4.410 4.460 0.000 0.000 0.279 1129 C C 2.712 177.744 174.990 0.071 0.000 1.335 1129 C CA 0.337 59.361 59.018 0.011 0.000 1.749 1129 C CB -0.902 26.824 27.740 -0.024 0.000 1.963 1129 C HN 0.404 nan 8.230 nan 0.000 0.501 1130 I N 0.516 121.125 120.570 0.064 0.000 2.286 1130 I HA -0.236 3.934 4.170 0.000 0.000 0.248 1130 I C 2.724 178.895 176.117 0.090 0.000 1.115 1130 I CA 1.695 63.040 61.300 0.076 0.000 1.392 1130 I CB -0.459 37.577 38.000 0.060 0.000 1.065 1130 I HN 0.484 nan 8.210 nan 0.000 0.418 1131 Q N -0.695 119.156 119.800 0.084 0.000 2.137 1131 Q HA -0.230 4.110 4.340 0.000 0.000 0.198 1131 Q C 2.079 178.153 176.000 0.124 0.000 0.960 1131 Q CA 1.366 57.217 55.803 0.079 0.000 0.847 1131 Q CB -0.169 28.595 28.738 0.044 0.000 0.915 1131 Q HN 0.570 nan 8.270 nan 0.000 0.448 1132 H N 0.438 119.529 119.070 0.035 0.000 2.321 1132 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 1132 H C 1.717 177.073 175.328 0.047 0.000 1.087 1132 H CA 1.518 57.591 56.048 0.042 0.000 1.319 1132 H CB 0.447 30.247 29.762 0.062 0.000 1.379 1132 H HN 0.090 nan 8.280 nan 0.000 0.501 1133 E N 0.351 120.759 120.200 0.346 0.000 2.072 1133 E HA -0.128 4.222 4.350 0.000 0.000 0.190 1133 E C 2.332 179.054 176.600 0.204 0.000 0.982 1133 E CA 0.991 57.598 56.400 0.345 0.000 0.803 1133 E CB -0.203 29.628 29.700 0.219 0.000 0.755 1133 E HN 0.641 nan 8.360 nan 0.000 0.453 1134 M N 0.705 120.379 119.600 0.125 0.000 2.296 1134 M HA -0.136 4.344 4.480 0.000 0.000 0.265 1134 M C 1.342 177.677 176.300 0.060 0.000 1.064 1134 M CA 0.965 56.314 55.300 0.081 0.000 1.109 1134 M CB -0.203 32.431 32.600 0.057 0.000 1.396 1134 M HN -0.092 nan 8.290 nan 0.000 0.430 1135 D N -0.255 120.160 120.400 0.025 0.000 2.144 1135 D HA -0.159 4.481 4.640 0.000 0.000 0.199 1135 D C 1.934 178.202 176.300 -0.053 0.000 0.984 1135 D CA 1.156 55.133 54.000 -0.038 0.000 0.834 1135 D CB -0.336 40.404 40.800 -0.099 0.000 0.955 1135 D HN 0.360 nan 8.370 nan 0.000 0.465 1136 H N 0.135 119.205 119.070 -0.001 0.000 2.387 1136 H HA -0.040 4.516 4.556 0.000 0.000 0.299 1136 H C 2.154 177.490 175.328 0.013 0.000 1.099 1136 H CA 0.693 56.740 56.048 -0.002 0.000 1.315 1136 H CB -0.275 29.500 29.762 0.022 0.000 1.380 1136 H HN 0.218 nan 8.280 nan 0.000 0.513 1137 L N 1.091 122.402 121.223 0.146 0.000 2.456 1137 L HA -0.070 4.270 4.340 0.000 0.000 0.224 1137 L C 1.601 178.510 176.870 0.066 0.000 1.148 1137 L CA 0.609 55.505 54.840 0.093 0.000 0.825 1137 L CB 0.005 42.105 42.059 0.068 0.000 0.937 1137 L HN 0.140 nan 8.230 nan 0.000 0.450 1138 V N -4.883 115.059 119.914 0.047 0.000 3.159 1138 V HA 0.568 4.688 4.120 0.000 0.000 0.333 1138 V C 1.000 177.097 176.094 0.005 0.000 1.424 1138 V CA 0.139 62.452 62.300 0.021 0.000 1.125 1138 V CB 0.078 31.905 31.823 0.008 0.000 1.075 1138 V HN 0.328 nan 8.190 nan 0.000 0.482 1139 G N 0.402 109.215 108.800 0.021 0.000 2.132 1139 G HA2 -0.205 3.755 3.960 0.000 0.000 0.234 1139 G HA3 -0.205 3.755 3.960 0.000 0.000 0.234 1139 G C 0.050 174.921 174.900 -0.047 0.000 0.989 1139 G CA 0.262 45.363 45.100 0.002 0.000 0.676 1139 G HN 0.481 nan 8.290 nan 0.000 0.522 1140 K N 0.293 120.643 120.400 -0.083 0.000 2.213 1140 K HA 0.675 4.995 4.320 0.000 0.000 0.270 1140 K C 0.512 176.963 176.600 -0.249 0.000 1.002 1140 K CA -0.391 55.796 56.287 -0.167 0.000 0.868 1140 K CB 1.313 33.718 32.500 -0.157 0.000 1.093 1140 K HN 0.320 nan 8.250 nan 0.000 0.454 1141 L N 3.069 124.135 121.223 -0.261 0.000 2.334 1141 L HA 0.400 4.740 4.340 0.000 0.000 0.270 1141 L C 1.492 178.228 176.870 -0.222 0.000 1.018 1141 L CA -0.861 53.793 54.840 -0.310 0.000 0.811 1141 L CB 0.500 42.396 42.059 -0.271 0.000 1.271 1141 L HN 0.562 nan 8.230 nan 0.000 0.443 1142 F N 0.478 120.331 119.950 -0.162 0.000 2.365 1142 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 1142 F C 1.933 177.799 175.800 0.109 0.000 1.090 1142 F CA 0.800 58.846 58.000 0.077 0.000 1.408 1142 F CB -0.740 38.301 39.000 0.069 0.000 1.060 1142 F HN 0.492 nan 8.300 nan 0.000 0.534 1143 M N -0.670 118.883 119.600 -0.078 0.000 2.492 1143 M HA 0.061 4.541 4.480 0.000 0.000 0.262 1143 M C 0.655 176.938 176.300 -0.028 0.000 1.090 1143 M CA 1.352 56.639 55.300 -0.021 0.000 1.110 1143 M CB -0.763 31.684 32.600 -0.254 0.000 1.407 1143 M HN -0.113 nan 8.290 nan 0.000 0.470 1144 D N 0.789 121.097 120.400 -0.152 0.000 2.309 1144 D HA -0.112 4.528 4.640 0.000 0.000 0.212 1144 D C 1.152 177.310 176.300 -0.237 0.000 0.968 1144 D CA 1.333 55.182 54.000 -0.251 0.000 0.882 1144 D CB -0.356 40.188 40.800 -0.428 0.000 0.918 1144 D HN 0.549 nan 8.370 nan 0.000 0.503 1145 Y N 0.063 120.387 120.300 0.040 0.000 2.490 1145 Y HA 0.217 4.767 4.550 -0.000 0.000 0.281 1145 Y C 1.115 177.042 175.900 0.045 0.000 1.174 1145 Y CA 0.011 58.136 58.100 0.041 0.000 1.295 1145 Y CB 0.067 38.560 38.460 0.054 0.000 1.062 1145 Y HN -0.133 nan 8.280 nan 0.000 0.522 1146 L N -0.931 120.396 121.223 0.174 0.000 2.376 1146 L HA 0.419 4.759 4.340 0.000 0.000 0.267 1146 L C 0.667 177.579 176.870 0.070 0.000 1.035 1146 L CA -1.309 53.606 54.840 0.125 0.000 0.800 1146 L CB 0.882 43.022 42.059 0.136 0.000 1.290 1146 L HN -0.092 nan 8.230 nan 0.000 0.462 1147 S N -0.751 114.983 115.700 0.056 0.000 2.579 1147 S HA 0.161 4.631 4.470 0.000 0.000 0.275 1147 S C -1.974 172.640 174.600 0.023 0.000 1.345 1147 S CA -0.963 57.258 58.200 0.035 0.000 1.031 1147 S CB 0.859 64.078 63.200 0.031 0.000 0.892 1147 S HN 0.390 nan 8.310 nan 0.000 0.529 1148 P HA -0.168 nan 4.420 nan 0.000 0.218 1148 P C 1.442 178.746 177.300 0.007 0.000 1.154 1148 P CA 1.131 64.233 63.100 0.004 0.000 0.872 1148 P CB 0.021 31.722 31.700 0.002 0.000 0.790 1149 L N -1.682 119.548 121.223 0.012 0.000 2.109 1149 L HA -0.124 4.216 4.340 0.000 0.000 0.207 1149 L C 2.364 179.245 176.870 0.018 0.000 1.086 1149 L CA 1.367 56.215 54.840 0.013 0.000 0.760 1149 L CB -0.287 41.780 42.059 0.013 0.000 0.910 1149 L HN -0.168 nan 8.230 nan 0.000 0.437 1150 K N -0.199 120.217 120.400 0.026 0.000 2.097 1150 K HA -0.165 4.155 4.320 0.000 0.000 0.205 1150 K C 2.074 178.695 176.600 0.035 0.000 1.050 1150 K CA 1.351 57.661 56.287 0.038 0.000 0.938 1150 K CB 0.020 32.553 32.500 0.054 0.000 0.718 1150 K HN 0.322 nan 8.250 nan 0.000 0.442 1151 Q N -0.284 119.529 119.800 0.023 0.000 2.050 1151 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 1151 Q C 2.113 178.111 176.000 -0.004 0.000 0.980 1151 Q CA 1.212 57.017 55.803 0.003 0.000 0.840 1151 Q CB -0.179 28.552 28.738 -0.012 0.000 0.898 1151 Q HN 0.312 nan 8.270 nan 0.000 0.424 1152 Q N 1.236 121.035 119.800 -0.001 0.000 2.077 1152 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 1152 Q C 2.036 178.037 176.000 0.003 0.000 0.989 1152 Q CA 1.635 57.437 55.803 -0.002 0.000 0.853 1152 Q CB -0.041 28.697 28.738 0.001 0.000 0.907 1152 Q HN 0.266 nan 8.270 nan 0.000 0.418 1153 R N -0.072 120.434 120.500 0.010 0.000 2.112 1153 R HA -0.146 4.194 4.340 0.000 0.000 0.242 1153 R C 2.454 178.762 176.300 0.014 0.000 1.137 1153 R CA 1.918 58.026 56.100 0.015 0.000 0.944 1153 R CB -0.492 29.822 30.300 0.023 0.000 0.857 1153 R HN 0.309 nan 8.270 nan 0.000 0.435 1154 I N -0.087 120.491 120.570 0.014 0.000 2.226 1154 I HA -0.291 3.879 4.170 0.000 0.000 0.245 1154 I C 2.601 178.712 176.117 -0.010 0.000 1.100 1154 I CA 1.284 62.589 61.300 0.008 0.000 1.374 1154 I CB -0.208 37.793 38.000 0.002 0.000 1.057 1154 I HN 0.137 nan 8.210 nan 0.000 0.413 1155 R N 1.200 121.690 120.500 -0.016 0.000 2.091 1155 R HA -0.209 4.131 4.340 0.000 0.000 0.238 1155 R C 2.308 178.606 176.300 -0.005 0.000 1.136 1155 R CA 1.661 57.750 56.100 -0.017 0.000 0.959 1155 R CB -0.269 30.020 30.300 -0.018 0.000 0.856 1155 R HN 0.434 nan 8.270 nan 0.000 0.437 1156 Q N 0.575 120.375 119.800 0.000 0.000 2.016 1156 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 1156 Q C 1.986 177.991 176.000 0.008 0.000 0.978 1156 Q CA 1.726 57.531 55.803 0.005 0.000 0.833 1156 Q CB -0.303 28.439 28.738 0.006 0.000 0.895 1156 Q HN 0.415 nan 8.270 nan 0.000 0.427 1157 K N 0.606 121.012 120.400 0.009 0.000 2.113 1157 K HA -0.125 4.195 4.320 0.000 0.000 0.208 1157 K C 2.194 178.800 176.600 0.011 0.000 1.047 1157 K CA 1.474 57.769 56.287 0.012 0.000 0.928 1157 K CB -0.198 32.312 32.500 0.016 0.000 0.716 1157 K HN 0.007 nan 8.250 nan 0.000 0.446 1158 V N 1.609 121.526 119.914 0.006 0.000 2.283 1158 V HA -0.188 3.932 4.120 0.000 0.000 0.243 1158 V C 2.067 178.175 176.094 0.023 0.000 1.039 1158 V CA 1.557 63.859 62.300 0.004 0.000 1.016 1158 V CB -0.365 31.451 31.823 -0.012 0.000 0.650 1158 V HN 0.301 nan 8.190 nan 0.000 0.449 1159 E N 0.004 120.218 120.200 0.022 0.000 2.086 1159 E HA -0.305 4.045 4.350 0.000 0.000 0.200 1159 E C 2.353 178.969 176.600 0.027 0.000 1.012 1159 E CA 1.462 57.879 56.400 0.028 0.000 0.812 1159 E CB -0.235 29.475 29.700 0.017 0.000 0.743 1159 E HN 0.294 nan 8.360 nan 0.000 0.453 1160 K N 1.096 121.508 120.400 0.020 0.000 2.089 1160 K HA -0.204 4.116 4.320 0.000 0.000 0.210 1160 K C 2.186 178.801 176.600 0.024 0.000 1.048 1160 K CA 1.201 57.500 56.287 0.019 0.000 0.926 1160 K CB -0.414 32.096 32.500 0.016 0.000 0.714 1160 K HN 0.226 nan 8.250 nan 0.000 0.448 1161 L N 0.529 121.768 121.223 0.028 0.000 2.068 1161 L HA -0.123 4.217 4.340 0.000 0.000 0.204 1161 L C 1.508 178.407 176.870 0.049 0.000 1.076 1161 L CA 1.576 56.436 54.840 0.032 0.000 0.753 1161 L CB -0.284 41.789 42.059 0.024 0.000 0.910 1161 L HN 0.021 nan 8.230 nan 0.000 0.439 1162 D N -0.157 120.285 120.400 0.069 0.000 2.263 1162 D HA -0.173 4.467 4.640 0.000 0.000 0.208 1162 D C 2.059 178.389 176.300 0.049 0.000 0.971 1162 D CA 0.708 54.761 54.000 0.088 0.000 0.867 1162 D CB -0.022 40.855 40.800 0.128 0.000 0.929 1162 D HN 0.317 nan 8.370 nan 0.000 0.492 1163 R N 0.121 120.643 120.500 0.037 0.000 2.107 1163 R HA -0.035 4.305 4.340 0.000 0.000 0.223 1163 R C 0.627 176.940 176.300 0.022 0.000 1.138 1163 R CA 0.705 56.819 56.100 0.024 0.000 0.900 1163 R CB -0.207 30.104 30.300 0.020 0.000 0.814 1163 R HN 0.029 nan 8.270 nan 0.000 0.437 1164 L N 2.533 123.769 121.223 0.022 0.000 2.530 1164 L HA 0.049 4.389 4.340 0.000 0.000 0.247 1164 L C -0.044 176.839 176.870 0.022 0.000 1.416 1164 L CA 1.166 56.018 54.840 0.019 0.000 1.202 1164 L CB -0.040 42.029 42.059 0.018 0.000 1.415 1164 L HN 0.467 nan 8.230 nan 0.000 0.443 1165 K N 0.680 121.094 120.400 0.022 0.000 2.902 1165 K HA 0.101 4.421 4.320 0.000 0.000 0.098 1165 K C -0.130 176.484 176.600 0.022 0.000 1.214 1165 K CA 0.374 56.678 56.287 0.027 0.000 0.980 1165 K CB -0.321 32.204 32.500 0.041 0.000 1.265 1165 K HN 0.281 nan 8.250 nan 0.000 0.336 1166 A N 1.377 124.206 122.820 0.015 0.000 3.365 1166 A HA 0.414 4.734 4.320 0.000 0.000 0.258 1166 A C -0.267 177.320 177.584 0.005 0.000 0.964 1166 A CA -0.517 51.525 52.037 0.007 0.000 0.988 1166 A CB 0.300 19.302 19.000 0.004 0.000 1.193 1166 A HN -0.025 nan 8.150 nan 0.000 0.508 1167 R N 1.215 121.719 120.500 0.006 0.000 2.351 1167 R HA 0.449 4.789 4.340 0.000 0.000 0.318 1167 R C 0.871 177.172 176.300 0.002 0.000 1.055 1167 R CA 0.332 56.435 56.100 0.005 0.000 0.968 1167 R CB 0.273 30.577 30.300 0.006 0.000 0.974 1167 R HN 0.664 nan 8.270 nan 0.000 0.439 1168 A N 0.000 122.821 122.820 0.001 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 -0.001 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