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 2fmy_1_B DATA FIRST_RESID 1002 DATA SEQUENCE ATQMRLTDTN LLEVLNSEEY SGVLKEFREQ RYSKKAILYT PNTERNLVFL DATA SEQUENCE VKSGRVRVYL AYEDKEFTLA ILEAGDIFCT HTRAFIQAME DTTILYTDIR DATA SEQUENCE NFQNIVVEFP AFSLNMVKVL GDLLKNSLTI INGLVFKDAR LRLAEFLVQA DATA SEQUENCE AMDTGLKVPQ GIKLELGLNT EEIALMLGTT RQTVSVLLND FKKMGILERV DATA SEQUENCE NQRTLLLKDL QKLKEFSS 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 1002 A HA 0.000 nan 4.320 nan 0.000 0.244 1002 A C 0.000 177.588 177.584 0.006 0.000 1.274 1002 A CA 0.000 52.038 52.037 0.003 0.000 0.836 1002 A CB 0.000 19.002 19.000 0.003 0.000 0.831 1003 T N 0.322 114.880 114.554 0.007 0.000 2.867 1003 T HA 0.197 4.548 4.350 0.002 0.000 0.297 1003 T C 1.227 175.934 174.700 0.012 0.000 0.989 1003 T CA 0.720 62.826 62.100 0.011 0.000 1.159 1003 T CB 0.433 69.307 68.868 0.011 0.000 0.928 1003 T HN 0.497 nan 8.240 nan 0.000 0.538 1004 Q N 3.788 123.597 119.800 0.015 0.000 2.436 1004 Q HA 0.162 4.503 4.340 0.002 0.000 0.209 1004 Q C 1.602 177.612 176.000 0.017 0.000 0.965 1004 Q CA 0.894 56.706 55.803 0.015 0.000 0.910 1004 Q CB -0.133 28.615 28.738 0.017 0.000 0.980 1004 Q HN 0.708 nan 8.270 nan 0.000 0.491 1005 M N 0.316 119.928 119.600 0.019 0.000 2.561 1005 M HA 0.048 4.530 4.480 0.002 0.000 0.238 1005 M C -0.089 176.223 176.300 0.021 0.000 1.131 1005 M CA 0.121 55.434 55.300 0.023 0.000 1.046 1005 M CB 0.253 32.869 32.600 0.027 0.000 1.532 1005 M HN -0.051 nan 8.290 nan 0.000 0.497 1006 R N -0.064 120.446 120.500 0.016 0.000 2.438 1006 R HA 0.171 4.512 4.340 0.002 0.000 0.287 1006 R C -0.001 176.306 176.300 0.012 0.000 1.077 1006 R CA -0.025 56.083 56.100 0.012 0.000 1.034 1006 R CB 0.277 30.580 30.300 0.005 0.000 0.993 1006 R HN 0.327 nan 8.270 nan 0.000 0.459 1007 L N 1.452 122.683 121.223 0.013 0.000 2.585 1007 L HA 0.151 4.492 4.340 0.002 0.000 0.226 1007 L C 0.779 177.653 176.870 0.006 0.000 1.113 1007 L CA 0.157 55.005 54.840 0.013 0.000 0.876 1007 L CB 0.369 42.440 42.059 0.021 0.000 1.072 1007 L HN 0.810 nan 8.230 nan 0.000 0.468 1008 T N -1.245 113.309 114.554 -0.001 0.000 2.909 1008 T HA 0.196 4.547 4.350 0.002 0.000 0.299 1008 T C 0.090 174.780 174.700 -0.016 0.000 1.073 1008 T CA -0.634 61.460 62.100 -0.011 0.000 0.999 1008 T CB 1.760 70.616 68.868 -0.020 0.000 1.098 1008 T HN 0.173 nan 8.240 nan 0.000 0.477 1009 D N 1.641 122.030 120.400 -0.018 0.000 2.323 1009 D HA 0.024 4.665 4.640 0.002 0.000 0.209 1009 D C 1.007 177.289 176.300 -0.029 0.000 0.973 1009 D CA 0.348 54.336 54.000 -0.019 0.000 0.874 1009 D CB -0.503 40.288 40.800 -0.015 0.000 0.930 1009 D HN 0.603 nan 8.370 nan 0.000 0.521 1010 T N -0.777 113.752 114.554 -0.042 0.000 2.771 1010 T HA 0.145 4.496 4.350 0.002 0.000 0.291 1010 T C 0.220 174.876 174.700 -0.074 0.000 0.954 1010 T CA -1.047 61.018 62.100 -0.059 0.000 1.045 1010 T CB 1.390 70.214 68.868 -0.072 0.000 0.917 1010 T HN -0.067 nan 8.240 nan 0.000 0.484 1011 N N 2.292 120.950 118.700 -0.069 0.000 2.454 1011 N HA -0.036 4.706 4.740 0.002 0.000 0.254 1011 N C 1.059 176.497 175.510 -0.120 0.000 1.228 1011 N CA -0.376 52.629 53.050 -0.075 0.000 0.900 1011 N CB 0.875 39.329 38.487 -0.055 0.000 1.089 1011 N HN 0.688 nan 8.380 nan 0.000 0.449 1012 L N 5.221 126.363 121.223 -0.136 0.000 2.127 1012 L HA -0.109 4.232 4.340 0.002 0.000 0.211 1012 L C 2.042 178.783 176.870 -0.215 0.000 1.089 1012 L CA 1.524 56.232 54.840 -0.219 0.000 0.757 1012 L CB -0.314 41.613 42.059 -0.219 0.000 0.899 1012 L HN 0.679 nan 8.230 nan 0.000 0.434 1013 L N -0.551 120.591 121.223 -0.135 0.000 2.083 1013 L HA -0.227 4.114 4.340 0.002 0.000 0.209 1013 L C 2.563 179.367 176.870 -0.110 0.000 1.083 1013 L CA 1.707 56.483 54.840 -0.106 0.000 0.752 1013 L CB -0.549 41.474 42.059 -0.061 0.000 0.899 1013 L HN 0.465 nan 8.230 nan 0.000 0.433 1014 E N 0.115 120.246 120.200 -0.114 0.000 2.072 1014 E HA -0.174 4.177 4.350 0.002 0.000 0.191 1014 E C 2.161 178.665 176.600 -0.161 0.000 0.985 1014 E CA 1.405 57.740 56.400 -0.109 0.000 0.801 1014 E CB 0.113 29.759 29.700 -0.091 0.000 0.750 1014 E HN 0.240 nan 8.360 nan 0.000 0.452 1015 V N 1.160 120.923 119.914 -0.252 0.000 2.295 1015 V HA -0.238 3.883 4.120 0.002 0.000 0.246 1015 V C 2.467 178.266 176.094 -0.491 0.000 1.049 1015 V CA 1.561 63.597 62.300 -0.439 0.000 1.024 1015 V CB -0.572 30.888 31.823 -0.605 0.000 0.648 1015 V HN 0.335 nan 8.190 nan 0.000 0.447 1016 L N 0.609 121.637 121.223 -0.325 0.000 2.201 1016 L HA -0.028 4.313 4.340 0.002 0.000 0.212 1016 L C 1.832 178.697 176.870 -0.009 0.000 1.105 1016 L CA 1.748 56.533 54.840 -0.091 0.000 0.775 1016 L CB -0.682 41.336 42.059 -0.067 0.000 0.913 1016 L HN 0.333 nan 8.230 nan 0.000 0.440 1017 N N -0.678 117.990 118.700 -0.055 0.000 2.322 1017 N HA 0.058 4.799 4.740 0.002 0.000 0.194 1017 N C 0.400 175.907 175.510 -0.005 0.000 1.126 1017 N CA 0.559 53.599 53.050 -0.017 0.000 0.845 1017 N CB 0.013 38.485 38.487 -0.026 0.000 0.976 1017 N HN 0.425 nan 8.380 nan 0.000 0.475 1018 S N 0.304 115.996 115.700 -0.012 0.000 2.617 1018 S HA 0.101 4.573 4.470 0.002 0.000 0.269 1018 S C 1.308 175.961 174.600 0.088 0.000 1.292 1018 S CA -0.645 57.568 58.200 0.022 0.000 1.010 1018 S CB 1.524 64.720 63.200 -0.007 0.000 0.944 1018 S HN 0.340 nan 8.310 nan 0.000 0.536 1019 E N 0.579 120.831 120.200 0.086 0.000 2.274 1019 E HA -0.160 4.191 4.350 0.002 0.000 0.194 1019 E C 1.146 177.833 176.600 0.145 0.000 0.996 1019 E CA 0.957 57.415 56.400 0.097 0.000 0.840 1019 E CB -0.344 29.397 29.700 0.069 0.000 0.772 1019 E HN 0.855 nan 8.360 nan 0.000 0.491 1020 E N -0.157 120.162 120.200 0.198 0.000 2.338 1020 E HA -0.142 4.210 4.350 0.002 0.000 0.197 1020 E C 0.642 177.487 176.600 0.408 0.000 1.007 1020 E CA 0.748 57.316 56.400 0.281 0.000 0.849 1020 E CB -0.049 29.832 29.700 0.301 0.000 0.774 1020 E HN 0.419 nan 8.360 nan 0.000 0.506 1021 Y N 0.876 121.237 120.300 0.102 0.000 2.481 1021 Y HA 0.085 4.635 4.550 0.002 0.000 0.247 1021 Y C 0.764 176.633 175.900 -0.052 0.000 1.151 1021 Y CA -0.638 57.463 58.100 0.003 0.000 1.238 1021 Y CB 0.552 39.002 38.460 -0.016 0.000 1.179 1021 Y HN -0.138 nan 8.280 nan 0.000 0.524 1022 S N -0.381 115.394 115.700 0.125 0.000 2.516 1022 S HA 0.448 4.920 4.470 0.002 0.000 0.282 1022 S C 1.330 175.950 174.600 0.033 0.000 1.286 1022 S CA 0.444 58.686 58.200 0.070 0.000 1.066 1022 S CB 0.816 64.058 63.200 0.070 0.000 0.884 1022 S HN 0.713 nan 8.310 nan 0.000 0.491 1023 G N 1.771 110.583 108.800 0.020 0.000 2.352 1023 G HA2 -0.266 3.696 3.960 0.002 0.000 0.204 1023 G HA3 -0.266 3.696 3.960 0.002 0.000 0.204 1023 G C 0.567 175.450 174.900 -0.027 0.000 1.004 1023 G CA -0.023 45.080 45.100 0.005 0.000 0.648 1023 G HN 0.920 nan 8.290 nan 0.000 0.491 1024 V N 1.492 121.348 119.914 -0.097 0.000 2.407 1024 V HA 0.142 4.264 4.120 0.002 0.000 0.245 1024 V C 2.645 178.866 176.094 0.211 0.000 1.041 1024 V CA 1.878 64.126 62.300 -0.087 0.000 1.040 1024 V CB -0.425 31.198 31.823 -0.334 0.000 0.671 1024 V HN 0.398 nan 8.190 nan 0.000 0.455 1025 L N -0.029 121.302 121.223 0.180 0.000 2.079 1025 L HA -0.243 4.099 4.340 0.002 0.000 0.210 1025 L C 2.661 179.681 176.870 0.251 0.000 1.081 1025 L CA 1.769 56.744 54.840 0.225 0.000 0.752 1025 L CB -0.333 41.785 42.059 0.098 0.000 0.896 1025 L HN 0.304 nan 8.230 nan 0.000 0.433 1026 K N -0.283 120.197 120.400 0.133 0.000 2.160 1026 K HA -0.248 4.073 4.320 0.002 0.000 0.206 1026 K C 1.706 178.336 176.600 0.049 0.000 1.047 1026 K CA 1.879 58.210 56.287 0.073 0.000 0.930 1026 K CB -0.118 32.403 32.500 0.034 0.000 0.720 1026 K HN 0.496 nan 8.250 nan 0.000 0.450 1027 E N -0.591 119.631 120.200 0.037 0.000 2.435 1027 E HA 0.006 4.357 4.350 0.002 0.000 0.195 1027 E C -0.305 176.144 176.600 -0.252 0.000 1.029 1027 E CA 0.048 56.372 56.400 -0.127 0.000 0.865 1027 E CB 0.164 29.733 29.700 -0.219 0.000 0.833 1027 E HN 0.086 nan 8.360 nan 0.000 0.510 1028 F N 1.038 120.955 119.950 -0.056 0.000 2.385 1028 F HA 0.355 4.882 4.527 0.001 0.000 0.336 1028 F C 0.875 176.564 175.800 -0.185 0.000 1.100 1028 F CA -0.632 57.308 58.000 -0.099 0.000 1.116 1028 F CB 0.949 39.946 39.000 -0.005 0.000 1.166 1028 F HN -0.327 nan 8.300 nan 0.000 0.511 1029 R N 0.858 121.204 120.500 -0.256 0.000 2.828 1029 R HA 0.454 4.795 4.340 0.002 0.000 0.264 1029 R C -0.955 175.224 176.300 -0.201 0.000 1.022 1029 R CA -1.113 54.786 56.100 -0.336 0.000 1.021 1029 R CB 1.912 31.857 30.300 -0.592 0.000 1.163 1029 R HN 0.616 nan 8.270 nan 0.000 0.494 1030 E N 1.380 121.584 120.200 0.007 0.000 2.179 1030 E HA 0.164 4.515 4.350 0.002 0.000 0.275 1030 E C -1.394 175.349 176.600 0.239 0.000 0.945 1030 E CA -0.597 55.893 56.400 0.150 0.000 0.792 1030 E CB 1.703 31.456 29.700 0.089 0.000 1.125 1030 E HN 0.292 nan 8.360 nan 0.000 0.397 1031 Q N 2.905 122.855 119.800 0.251 0.000 2.331 1031 Q HA 0.367 4.708 4.340 0.002 0.000 0.272 1031 Q C -1.573 174.337 176.000 -0.150 0.000 1.062 1031 Q CA -0.571 55.248 55.803 0.027 0.000 0.806 1031 Q CB 1.509 30.227 28.738 -0.033 0.000 1.312 1031 Q HN 0.465 nan 8.270 nan 0.000 0.431 1032 R N 2.251 122.565 120.500 -0.309 0.000 2.540 1032 R HA 0.581 4.922 4.340 0.002 0.000 0.287 1032 R C -1.025 174.936 176.300 -0.565 0.000 0.980 1032 R CA -0.557 55.382 56.100 -0.268 0.000 0.966 1032 R CB 1.208 31.431 30.300 -0.128 0.000 1.106 1032 R HN 0.592 nan 8.270 nan 0.000 0.480 1033 Y N -0.486 119.791 120.300 -0.039 0.000 2.421 1033 Y HA 0.211 4.763 4.550 0.003 0.000 0.339 1033 Y C 0.262 176.140 175.900 -0.037 0.000 0.996 1033 Y CA -0.569 57.495 58.100 -0.060 0.000 1.046 1033 Y CB 2.312 40.715 38.460 -0.096 0.000 1.226 1033 Y HN 0.498 nan 8.280 nan 0.000 0.445 1034 S N 2.374 118.136 115.700 0.103 0.000 2.632 1034 S HA 0.223 4.694 4.470 0.002 0.000 0.267 1034 S C -0.104 174.528 174.600 0.053 0.000 1.276 1034 S CA -0.764 57.469 58.200 0.055 0.000 0.998 1034 S CB 0.514 63.729 63.200 0.026 0.000 0.953 1034 S HN 0.651 nan 8.310 nan 0.000 0.547 1035 K N 1.618 122.035 120.400 0.028 0.000 2.550 1035 K HA -0.063 4.258 4.320 0.002 0.000 0.280 1035 K C 0.163 176.765 176.600 0.003 0.000 0.987 1035 K CA 0.487 56.781 56.287 0.013 0.000 1.048 1035 K CB 0.128 32.629 32.500 0.003 0.000 0.879 1035 K HN 0.642 nan 8.250 nan 0.000 0.491 1036 K N -0.796 119.598 120.400 -0.010 0.000 3.584 1036 K HA -0.200 4.121 4.320 0.002 0.000 0.300 1036 K C -0.336 176.258 176.600 -0.011 0.000 1.285 1036 K CA 1.432 57.706 56.287 -0.022 0.000 1.008 1036 K CB -2.297 30.186 32.500 -0.028 0.000 1.271 1036 K HN 0.762 nan 8.250 nan 0.000 0.447 1037 A N 1.520 124.343 122.820 0.005 0.000 2.511 1037 A HA 0.362 4.683 4.320 0.002 0.000 0.242 1037 A C 0.682 178.239 177.584 -0.045 0.000 1.069 1037 A CA 0.001 52.045 52.037 0.011 0.000 0.763 1037 A CB -0.066 18.986 19.000 0.088 0.000 1.001 1037 A HN 0.261 nan 8.150 nan 0.000 0.498 1038 I N 3.638 124.186 120.570 -0.036 0.000 2.363 1038 I HA 0.014 4.185 4.170 0.002 0.000 0.292 1038 I C 0.625 176.595 176.117 -0.245 0.000 1.075 1038 I CA -0.356 60.910 61.300 -0.057 0.000 1.333 1038 I CB 0.885 38.916 38.000 0.052 0.000 1.415 1038 I HN 0.664 nan 8.210 nan 0.000 0.502 1039 L N 7.793 128.717 121.223 -0.498 0.000 2.005 1039 L HA -0.055 4.286 4.340 0.002 0.000 0.207 1039 L C -0.236 176.036 176.870 -0.997 0.000 1.072 1039 L CA 1.667 55.844 54.840 -1.106 0.000 0.744 1039 L CB -0.423 40.860 42.059 -1.292 0.000 0.895 1039 L HN 0.444 nan 8.230 nan 0.000 0.433 1040 Y N -2.016 118.156 120.300 -0.213 0.000 2.504 1040 Y HA 0.435 4.986 4.550 0.002 0.000 0.344 1040 Y C 0.300 176.115 175.900 -0.141 0.000 1.023 1040 Y CA -1.770 56.236 58.100 -0.157 0.000 1.020 1040 Y CB 1.140 39.504 38.460 -0.161 0.000 1.282 1040 Y HN -0.152 nan 8.280 nan 0.000 0.454 1041 T N -0.492 114.045 114.554 -0.028 0.000 2.902 1041 T HA 0.549 4.901 4.350 0.002 0.000 0.280 1041 T C -2.804 171.650 174.700 -0.410 0.000 0.992 1041 T CA -2.508 59.383 62.100 -0.347 0.000 1.015 1041 T CB 1.311 70.047 68.868 -0.221 0.000 1.044 1041 T HN 0.186 nan 8.240 nan 0.000 0.520 1042 P HA 0.079 nan 4.420 nan 0.000 0.264 1042 P C 0.003 177.163 177.300 -0.232 0.000 1.183 1042 P CA 0.250 63.091 63.100 -0.432 0.000 0.763 1042 P CB -0.006 31.400 31.700 -0.490 0.000 0.807 1043 N N 0.001 118.609 118.700 -0.154 0.000 2.667 1043 N HA -0.142 4.599 4.740 0.002 0.000 0.263 1043 N C -0.430 175.029 175.510 -0.085 0.000 1.038 1043 N CA 0.972 53.965 53.050 -0.094 0.000 0.749 1043 N CB -1.260 37.185 38.487 -0.070 0.000 0.892 1043 N HN 0.410 nan 8.380 nan 0.000 0.546 1044 T N 0.626 115.127 114.554 -0.089 0.000 2.855 1044 T HA -0.011 4.340 4.350 0.002 0.000 0.314 1044 T C 1.743 176.419 174.700 -0.040 0.000 1.077 1044 T CA -0.245 61.822 62.100 -0.054 0.000 1.095 1044 T CB 0.972 69.818 68.868 -0.036 0.000 0.987 1044 T HN 0.168 nan 8.240 nan 0.000 0.546 1045 E N 1.071 121.258 120.200 -0.021 0.000 2.110 1045 E HA -0.081 4.270 4.350 0.002 0.000 0.193 1045 E C 1.045 177.636 176.600 -0.014 0.000 0.988 1045 E CA 0.885 57.276 56.400 -0.016 0.000 0.804 1045 E CB 0.115 29.811 29.700 -0.006 0.000 0.745 1045 E HN 0.384 nan 8.360 nan 0.000 0.458 1046 R N 2.243 122.737 120.500 -0.010 0.000 2.196 1046 R HA 0.076 4.418 4.340 0.002 0.000 0.340 1046 R C -0.242 176.040 176.300 -0.030 0.000 1.043 1046 R CA -0.289 55.808 56.100 -0.005 0.000 0.883 1046 R CB 0.336 30.646 30.300 0.018 0.000 1.078 1046 R HN -0.142 nan 8.270 nan 0.000 0.462 1047 N N 5.537 124.225 118.700 -0.020 0.000 2.402 1047 N HA 0.126 4.867 4.740 0.002 0.000 0.252 1047 N C -1.162 174.344 175.510 -0.007 0.000 1.118 1047 N CA 0.112 53.153 53.050 -0.014 0.000 0.945 1047 N CB 0.377 38.861 38.487 -0.005 0.000 1.147 1047 N HN 0.499 nan 8.380 nan 0.000 0.495 1048 L N 2.346 123.539 121.223 -0.051 0.000 2.362 1048 L HA 0.545 4.886 4.340 0.002 0.000 0.271 1048 L C -0.304 176.540 176.870 -0.044 0.000 1.002 1048 L CA -1.230 53.603 54.840 -0.011 0.000 0.818 1048 L CB 2.106 44.167 42.059 0.004 0.000 1.298 1048 L HN 0.024 nan 8.230 nan 0.000 0.420 1049 V N 2.799 122.679 119.914 -0.056 0.000 2.398 1049 V HA 0.463 4.584 4.120 0.002 0.000 0.286 1049 V C -0.439 175.686 176.094 0.051 0.000 1.026 1049 V CA -0.432 61.728 62.300 -0.235 0.000 0.868 1049 V CB 1.224 32.620 31.823 -0.712 0.000 0.982 1049 V HN 0.556 nan 8.190 nan 0.000 0.443 1050 F N 4.589 124.539 119.950 -0.000 0.000 2.593 1050 F HA 0.928 5.456 4.527 0.002 0.000 0.320 1050 F C -1.158 174.753 175.800 0.187 0.000 1.060 1050 F CA -1.574 56.552 58.000 0.210 0.000 0.940 1050 F CB 1.756 40.927 39.000 0.286 0.000 1.268 1050 F HN 0.378 nan 8.300 nan 0.000 0.475 1051 L N 2.856 124.308 121.223 0.381 0.000 2.381 1051 L HA 0.683 5.024 4.340 0.002 0.000 0.274 1051 L C -1.350 175.706 176.870 0.310 0.000 0.988 1051 L CA -0.752 54.210 54.840 0.203 0.000 0.824 1051 L CB 1.945 44.044 42.059 0.066 0.000 1.263 1051 L HN 0.659 nan 8.230 nan 0.000 0.410 1052 V N 5.983 126.051 119.914 0.258 0.000 2.479 1052 V HA 0.120 4.241 4.120 0.002 0.000 0.281 1052 V C 1.193 177.372 176.094 0.141 0.000 1.031 1052 V CA 0.114 62.558 62.300 0.240 0.000 1.038 1052 V CB 0.751 32.695 31.823 0.202 0.000 0.981 1052 V HN 0.935 nan 8.190 nan 0.000 0.478 1053 K N 3.153 123.635 120.400 0.138 0.000 2.168 1053 K HA 0.090 4.411 4.320 0.002 0.000 0.201 1053 K C 0.694 177.335 176.600 0.067 0.000 1.049 1053 K CA 0.942 57.279 56.287 0.084 0.000 0.974 1053 K CB 0.414 32.964 32.500 0.084 0.000 0.792 1053 K HN 0.817 nan 8.250 nan 0.000 0.463 1054 S N -1.645 114.105 115.700 0.082 0.000 2.607 1054 S HA 0.709 5.180 4.470 0.002 0.000 0.273 1054 S C -0.048 174.596 174.600 0.074 0.000 1.148 1054 S CA -0.447 57.791 58.200 0.064 0.000 0.833 1054 S CB 1.840 65.070 63.200 0.049 0.000 1.130 1054 S HN 0.535 nan 8.310 nan 0.000 0.470 1055 G N 1.030 109.864 108.800 0.056 0.000 2.545 1055 G HA2 0.051 4.013 3.960 0.002 0.000 0.216 1055 G HA3 0.051 4.013 3.960 0.002 0.000 0.216 1055 G C -1.180 173.752 174.900 0.052 0.000 1.314 1055 G CA -0.622 44.510 45.100 0.053 0.000 0.906 1055 G HN 0.921 nan 8.290 nan 0.000 0.563 1056 R N -1.395 119.134 120.500 0.048 0.000 2.564 1056 R HA 0.610 4.952 4.340 0.002 0.000 0.284 1056 R C -1.164 175.162 176.300 0.043 0.000 1.031 1056 R CA -0.746 55.379 56.100 0.042 0.000 0.904 1056 R CB 2.593 32.907 30.300 0.023 0.000 1.199 1056 R HN 0.542 nan 8.270 nan 0.000 0.443 1057 V N 2.891 122.837 119.914 0.055 0.000 2.540 1057 V HA 0.462 4.583 4.120 0.002 0.000 0.302 1057 V C -0.327 175.795 176.094 0.046 0.000 1.035 1057 V CA -0.830 61.505 62.300 0.059 0.000 0.873 1057 V CB 1.973 33.869 31.823 0.121 0.000 0.992 1057 V HN 0.598 nan 8.190 nan 0.000 0.428 1058 R N 3.410 123.945 120.500 0.057 0.000 2.265 1058 R HA 0.682 5.023 4.340 0.002 0.000 0.319 1058 R C -1.364 175.058 176.300 0.203 0.000 1.006 1058 R CA -0.340 55.807 56.100 0.079 0.000 0.880 1058 R CB 1.503 31.805 30.300 0.004 0.000 1.077 1058 R HN 0.546 nan 8.270 nan 0.000 0.454 1059 V N 6.466 126.448 119.914 0.112 0.000 2.394 1059 V HA 0.431 4.552 4.120 0.002 0.000 0.282 1059 V C -0.971 175.267 176.094 0.241 0.000 1.031 1059 V CA -0.443 61.900 62.300 0.072 0.000 0.881 1059 V CB 0.853 32.489 31.823 -0.312 0.000 0.982 1059 V HN 0.803 nan 8.190 nan 0.000 0.451 1060 Y N 2.968 123.314 120.300 0.077 0.000 2.592 1060 Y HA 0.760 5.312 4.550 0.002 0.000 0.334 1060 Y C -1.451 174.537 175.900 0.147 0.000 1.136 1060 Y CA -1.772 56.389 58.100 0.102 0.000 1.042 1060 Y CB 1.216 39.708 38.460 0.053 0.000 1.325 1060 Y HN 0.396 nan 8.280 nan 0.000 0.457 1061 L N 3.287 124.630 121.223 0.200 0.000 2.276 1061 L HA 0.827 5.168 4.340 0.002 0.000 0.286 1061 L C 0.011 176.821 176.870 -0.100 0.000 1.061 1061 L CA -0.921 53.937 54.840 0.030 0.000 0.807 1061 L CB 1.375 43.514 42.059 0.134 0.000 1.177 1061 L HN 0.902 nan 8.230 nan 0.000 0.429 1062 A N 4.031 126.673 122.820 -0.298 0.000 2.318 1062 A HA 0.756 5.077 4.320 0.002 0.000 0.324 1062 A C -1.269 175.980 177.584 -0.558 0.000 1.170 1062 A CA -0.340 51.473 52.037 -0.374 0.000 0.810 1062 A CB 0.567 19.201 19.000 -0.611 0.000 1.198 1062 A HN 0.609 nan 8.150 nan 0.000 0.484 1063 Y N 0.303 120.578 120.300 -0.041 0.000 2.753 1063 Y HA 0.432 4.983 4.550 0.002 0.000 0.324 1063 Y C 1.246 177.113 175.900 -0.055 0.000 1.147 1063 Y CA -0.670 57.418 58.100 -0.020 0.000 1.173 1063 Y CB 0.972 39.426 38.460 -0.011 0.000 1.361 1063 Y HN 0.716 nan 8.280 nan 0.000 0.545 1064 E N 0.417 120.708 120.200 0.152 0.000 2.106 1064 E HA -0.153 4.198 4.350 0.002 0.000 0.192 1064 E C 0.673 177.284 176.600 0.019 0.000 0.984 1064 E CA 1.757 58.190 56.400 0.055 0.000 0.806 1064 E CB -0.038 29.693 29.700 0.052 0.000 0.750 1064 E HN 0.642 nan 8.360 nan 0.000 0.458 1065 D N -0.479 119.937 120.400 0.026 0.000 2.441 1065 D HA 0.048 4.689 4.640 0.002 0.000 0.210 1065 D C 0.089 176.357 176.300 -0.053 0.000 1.102 1065 D CA 0.012 54.003 54.000 -0.016 0.000 0.840 1065 D CB 0.128 40.919 40.800 -0.015 0.000 0.990 1065 D HN 0.169 nan 8.370 nan 0.000 0.505 1066 K N -0.753 119.614 120.400 -0.057 0.000 2.597 1066 K HA 0.583 4.904 4.320 0.002 0.000 0.282 1066 K C -1.402 175.088 176.600 -0.184 0.000 0.975 1066 K CA -0.838 55.344 56.287 -0.175 0.000 0.867 1066 K CB 1.897 34.216 32.500 -0.302 0.000 1.465 1066 K HN -0.167 nan 8.250 nan 0.000 0.417 1067 E N 0.913 120.930 120.200 -0.305 0.000 2.288 1067 E HA 0.458 4.809 4.350 0.002 0.000 0.268 1067 E C -1.541 174.848 176.600 -0.352 0.000 0.885 1067 E CA -0.874 55.395 56.400 -0.217 0.000 0.767 1067 E CB 2.071 31.707 29.700 -0.105 0.000 1.220 1067 E HN 0.354 nan 8.360 nan 0.000 0.427 1068 F N 0.864 120.938 119.950 0.206 0.000 2.427 1068 F HA 0.263 4.792 4.527 0.002 0.000 0.348 1068 F C 0.267 176.179 175.800 0.185 0.000 1.125 1068 F CA -0.921 57.189 58.000 0.183 0.000 0.989 1068 F CB 1.901 41.036 39.000 0.225 0.000 1.165 1068 F HN 0.212 nan 8.300 nan 0.000 0.442 1069 T N 5.091 119.828 114.554 0.305 0.000 2.799 1069 T HA 0.176 4.528 4.350 0.002 0.000 0.296 1069 T C 1.387 176.216 174.700 0.215 0.000 0.947 1069 T CA -0.039 62.194 62.100 0.222 0.000 1.141 1069 T CB 0.621 69.559 68.868 0.117 0.000 0.891 1069 T HN 0.534 nan 8.240 nan 0.000 0.533 1070 L N 1.948 123.281 121.223 0.182 0.000 2.253 1070 L HA 0.429 4.770 4.340 0.002 0.000 0.205 1070 L C 1.195 178.098 176.870 0.056 0.000 1.078 1070 L CA 0.242 55.153 54.840 0.119 0.000 0.805 1070 L CB -0.083 42.039 42.059 0.105 0.000 0.963 1070 L HN 0.689 nan 8.230 nan 0.000 0.459 1071 A N -0.347 122.482 122.820 0.016 0.000 2.608 1071 A HA 0.674 4.995 4.320 0.002 0.000 0.292 1071 A C -1.581 175.986 177.584 -0.028 0.000 1.066 1071 A CA -0.449 51.573 52.037 -0.025 0.000 0.676 1071 A CB 1.113 20.054 19.000 -0.099 0.000 1.277 1071 A HN 0.004 nan 8.150 nan 0.000 0.413 1072 I N 1.518 122.079 120.570 -0.016 0.000 2.382 1072 I HA 0.334 4.505 4.170 0.002 0.000 0.285 1072 I C -0.740 175.369 176.117 -0.013 0.000 1.007 1072 I CA -0.210 61.086 61.300 -0.007 0.000 1.142 1072 I CB 1.412 39.418 38.000 0.011 0.000 1.289 1072 I HN 0.494 nan 8.210 nan 0.000 0.453 1073 L N 6.542 127.757 121.223 -0.013 0.000 2.305 1073 L HA 0.435 4.776 4.340 0.002 0.000 0.281 1073 L C 0.361 177.255 176.870 0.040 0.000 1.085 1073 L CA -0.382 54.462 54.840 0.008 0.000 0.813 1073 L CB 0.446 42.522 42.059 0.028 0.000 1.157 1073 L HN 0.533 nan 8.230 nan 0.000 0.436 1074 E N 1.516 121.738 120.200 0.036 0.000 2.303 1074 E HA 0.525 4.877 4.350 0.002 0.000 0.254 1074 E C -0.461 176.167 176.600 0.047 0.000 0.979 1074 E CA -1.054 55.370 56.400 0.039 0.000 0.843 1074 E CB 1.485 31.199 29.700 0.024 0.000 1.245 1074 E HN 0.599 nan 8.360 nan 0.000 0.413 1075 A N -0.121 122.723 122.820 0.041 0.000 2.567 1075 A HA 0.346 4.668 4.320 0.002 0.000 0.240 1075 A C 1.152 178.748 177.584 0.021 0.000 1.053 1075 A CA 1.215 53.275 52.037 0.037 0.000 0.755 1075 A CB -0.857 18.158 19.000 0.025 0.000 0.978 1075 A HN 0.810 nan 8.150 nan 0.000 0.507 1076 G N 2.073 110.885 108.800 0.021 0.000 2.176 1076 G HA2 -0.190 3.771 3.960 0.002 0.000 0.253 1076 G HA3 -0.190 3.771 3.960 0.002 0.000 0.253 1076 G C -0.101 174.804 174.900 0.009 0.000 0.979 1076 G CA 0.334 45.431 45.100 -0.005 0.000 0.641 1076 G HN 0.832 nan 8.290 nan 0.000 0.530 1077 D N 0.401 120.819 120.400 0.031 0.000 2.256 1077 D HA 0.569 5.210 4.640 0.002 0.000 0.250 1077 D C 0.821 177.132 176.300 0.017 0.000 1.093 1077 D CA -0.054 53.964 54.000 0.030 0.000 0.882 1077 D CB 1.304 42.120 40.800 0.025 0.000 1.185 1077 D HN 0.314 nan 8.370 nan 0.000 0.437 1078 I N 1.932 122.510 120.570 0.013 0.000 2.488 1078 I HA 0.418 4.589 4.170 0.002 0.000 0.299 1078 I C -0.214 175.828 176.117 -0.125 0.000 0.984 1078 I CA -0.493 60.767 61.300 -0.068 0.000 1.250 1078 I CB 0.903 38.933 38.000 0.050 0.000 1.389 1078 I HN 0.215 nan 8.210 nan 0.000 0.488 1079 F N 4.362 123.862 119.950 -0.751 0.000 2.985 1079 F HA 0.655 5.183 4.527 0.002 0.000 0.322 1079 F C -0.985 174.299 175.800 -0.859 0.000 1.187 1079 F CA -0.969 56.569 58.000 -0.770 0.000 0.910 1079 F CB 1.214 39.805 39.000 -0.682 0.000 1.411 1079 F HN 0.670 nan 8.300 nan 0.000 0.492 1080 C N -0.961 117.663 119.300 -1.127 0.000 3.285 1080 C HA 0.707 5.168 4.460 0.002 0.000 0.320 1080 C C 0.517 175.179 174.990 -0.545 0.000 1.411 1080 C CA 0.227 58.799 59.018 -0.745 0.000 1.429 1080 C CB 1.146 28.290 27.740 -0.994 0.000 1.812 1080 C HN 1.057 nan 8.230 nan 0.000 0.454 1081 T N -2.530 111.770 114.554 -0.423 0.000 3.105 1081 T HA 0.179 4.530 4.350 0.002 0.000 0.253 1081 T C 0.823 175.373 174.700 -0.251 0.000 1.047 1081 T CA 0.718 62.592 62.100 -0.377 0.000 0.944 1081 T CB -0.893 67.672 68.868 -0.505 0.000 1.016 1081 T HN 1.008 nan 8.240 nan 0.000 0.544 1082 H N 0.485 119.403 119.070 -0.254 0.000 2.577 1082 H HA 0.367 4.924 4.556 0.002 0.000 0.306 1082 H C -0.059 175.170 175.328 -0.165 0.000 1.109 1082 H CA -0.326 55.610 56.048 -0.186 0.000 1.063 1082 H CB -0.420 29.248 29.762 -0.157 0.000 1.535 1082 H HN 0.406 nan 8.280 nan 0.000 0.532 1083 T N -2.034 112.416 114.554 -0.174 0.000 2.942 1083 T HA 0.345 4.696 4.350 0.002 0.000 0.289 1083 T C 0.845 175.511 174.700 -0.056 0.000 1.044 1083 T CA -1.094 60.956 62.100 -0.083 0.000 1.023 1083 T CB 2.476 71.312 68.868 -0.053 0.000 1.123 1083 T HN 0.294 nan 8.240 nan 0.000 0.512 1084 R N 0.272 120.759 120.500 -0.023 0.000 2.346 1084 R HA 0.329 4.670 4.340 0.002 0.000 0.199 1084 R C 0.829 177.080 176.300 -0.081 0.000 1.015 1084 R CA 0.156 56.225 56.100 -0.051 0.000 1.058 1084 R CB -0.376 29.924 30.300 -0.001 0.000 0.921 1084 R HN 0.731 nan 8.270 nan 0.000 0.475 1085 A N 0.405 123.198 122.820 -0.044 0.000 2.303 1085 A HA 0.495 4.816 4.320 0.002 0.000 0.317 1085 A C -0.475 176.998 177.584 -0.185 0.000 1.149 1085 A CA -0.600 51.411 52.037 -0.043 0.000 0.822 1085 A CB 0.387 19.438 19.000 0.086 0.000 1.131 1085 A HN 0.088 nan 8.150 nan 0.000 0.493 1086 F N 0.153 119.853 119.950 -0.417 0.000 2.378 1086 F HA 0.540 5.068 4.527 0.002 0.000 0.319 1086 F C 0.429 176.003 175.800 -0.376 0.000 1.155 1086 F CA 0.274 57.966 58.000 -0.513 0.000 1.157 1086 F CB 1.013 39.435 39.000 -0.962 0.000 1.252 1086 F HN 0.272 nan 8.300 nan 0.000 0.550 1087 I N 1.765 122.388 120.570 0.088 0.000 2.500 1087 I HA 0.258 4.429 4.170 0.002 0.000 0.286 1087 I C -0.899 175.305 176.117 0.146 0.000 1.063 1087 I CA -0.480 60.924 61.300 0.174 0.000 1.062 1087 I CB 1.836 39.977 38.000 0.236 0.000 1.223 1087 I HN 0.518 nan 8.210 nan 0.000 0.435 1088 Q N 4.368 124.301 119.800 0.223 0.000 2.394 1088 Q HA 0.749 5.091 4.340 0.002 0.000 0.273 1088 Q C -0.959 175.042 176.000 0.001 0.000 1.089 1088 Q CA -0.860 55.006 55.803 0.104 0.000 0.812 1088 Q CB 2.692 31.530 28.738 0.167 0.000 1.353 1088 Q HN 0.780 nan 8.270 nan 0.000 0.438 1089 A N 4.190 126.977 122.820 -0.055 0.000 2.395 1089 A HA 0.196 4.517 4.320 0.002 0.000 0.286 1089 A C 0.481 178.056 177.584 -0.016 0.000 1.193 1089 A CA -0.080 51.939 52.037 -0.030 0.000 0.852 1089 A CB -0.030 18.964 19.000 -0.009 0.000 1.118 1089 A HN 1.044 nan 8.150 nan 0.000 0.524 1090 M N 1.038 120.632 119.600 -0.010 0.000 2.419 1090 M HA 0.013 4.494 4.480 0.002 0.000 0.264 1090 M C 0.782 177.077 176.300 -0.009 0.000 1.082 1090 M CA 1.218 56.505 55.300 -0.020 0.000 1.119 1090 M CB 0.021 32.609 32.600 -0.020 0.000 1.398 1090 M HN 0.908 nan 8.290 nan 0.000 0.453 1091 E N -1.913 118.291 120.200 0.007 0.000 2.458 1091 E HA 0.266 4.617 4.350 0.002 0.000 0.278 1091 E C -1.363 175.254 176.600 0.029 0.000 1.004 1091 E CA -1.118 55.290 56.400 0.013 0.000 0.823 1091 E CB 0.527 30.235 29.700 0.013 0.000 1.396 1091 E HN -0.204 nan 8.360 nan 0.000 0.463 1092 D N 1.125 121.543 120.400 0.029 0.000 2.581 1092 D HA 0.128 4.770 4.640 0.002 0.000 0.238 1092 D C -0.823 175.512 176.300 0.058 0.000 1.145 1092 D CA 0.927 54.951 54.000 0.041 0.000 0.866 1092 D CB 0.574 41.390 40.800 0.027 0.000 1.151 1092 D HN 0.302 nan 8.370 nan 0.000 0.500 1093 T N 1.926 116.533 114.554 0.089 0.000 2.893 1093 T HA 0.487 4.838 4.350 0.002 0.000 0.293 1093 T C -0.156 174.631 174.700 0.145 0.000 1.027 1093 T CA -0.648 61.524 62.100 0.119 0.000 0.988 1093 T CB 1.752 70.700 68.868 0.133 0.000 1.043 1093 T HN 0.088 nan 8.240 nan 0.000 0.461 1094 T N 3.369 118.003 114.554 0.133 0.000 2.824 1094 T HA 0.693 5.044 4.350 0.002 0.000 0.282 1094 T C -0.128 174.686 174.700 0.190 0.000 0.993 1094 T CA -0.605 61.576 62.100 0.134 0.000 0.967 1094 T CB 0.419 69.338 68.868 0.086 0.000 0.960 1094 T HN 0.629 nan 8.240 nan 0.000 0.441 1095 I N 0.590 121.310 120.570 0.249 0.000 2.910 1095 I HA 0.788 4.959 4.170 0.002 0.000 0.310 1095 I C -1.483 174.839 176.117 0.342 0.000 1.043 1095 I CA -1.414 60.081 61.300 0.325 0.000 1.053 1095 I CB 1.632 39.864 38.000 0.387 0.000 1.242 1095 I HN 0.435 nan 8.210 nan 0.000 0.452 1096 L N 4.242 125.685 121.223 0.367 0.000 2.341 1096 L HA 0.563 4.904 4.340 0.002 0.000 0.278 1096 L C -1.155 176.073 176.870 0.596 0.000 1.005 1096 L CA -0.699 54.357 54.840 0.361 0.000 0.818 1096 L CB 1.726 43.877 42.059 0.153 0.000 1.259 1096 L HN 0.704 nan 8.230 nan 0.000 0.418 1097 Y N 0.554 121.137 120.300 0.471 0.000 2.545 1097 Y HA 0.854 5.406 4.550 0.002 0.000 0.348 1097 Y C -0.621 175.407 175.900 0.213 0.000 1.002 1097 Y CA -0.914 57.437 58.100 0.419 0.000 1.039 1097 Y CB 2.200 40.858 38.460 0.330 0.000 1.271 1097 Y HN 0.415 nan 8.280 nan 0.000 0.467 1098 T N 1.510 116.121 114.554 0.095 0.000 2.900 1098 T HA 0.266 4.617 4.350 0.002 0.000 0.303 1098 T C -1.402 173.283 174.700 -0.025 0.000 1.142 1098 T CA -0.736 61.249 62.100 -0.192 0.000 1.007 1098 T CB 1.214 69.651 68.868 -0.718 0.000 1.156 1098 T HN 0.812 nan 8.240 nan 0.000 0.490 1099 D N 2.354 122.738 120.400 -0.027 0.000 2.443 1099 D HA 0.078 4.719 4.640 0.002 0.000 0.239 1099 D C 1.483 177.778 176.300 -0.008 0.000 1.136 1099 D CA 0.073 54.076 54.000 0.005 0.000 0.879 1099 D CB 1.095 41.895 40.800 -0.000 0.000 1.195 1099 D HN 0.538 nan 8.370 nan 0.000 0.443 1100 I N 2.636 123.214 120.570 0.013 0.000 2.208 1100 I HA -0.317 3.854 4.170 0.002 0.000 0.245 1100 I C 2.575 178.719 176.117 0.045 0.000 1.097 1100 I CA 1.273 62.599 61.300 0.043 0.000 1.363 1100 I CB 0.109 38.126 38.000 0.029 0.000 1.051 1100 I HN 0.390 nan 8.210 nan 0.000 0.413 1101 R N 0.428 120.930 120.500 0.004 0.000 2.159 1101 R HA -0.214 4.127 4.340 0.002 0.000 0.237 1101 R C 2.048 178.335 176.300 -0.022 0.000 1.131 1101 R CA 1.816 57.909 56.100 -0.012 0.000 0.982 1101 R CB -1.032 29.256 30.300 -0.021 0.000 0.868 1101 R HN 0.424 nan 8.270 nan 0.000 0.453 1102 N N 0.265 118.946 118.700 -0.031 0.000 2.250 1102 N HA -0.118 4.623 4.740 0.002 0.000 0.181 1102 N C 1.201 176.670 175.510 -0.068 0.000 1.017 1102 N CA 0.760 53.767 53.050 -0.071 0.000 0.866 1102 N CB -0.047 38.364 38.487 -0.128 0.000 0.985 1102 N HN 0.247 nan 8.380 nan 0.000 0.429 1103 F N 2.175 122.016 119.950 -0.180 0.000 2.456 1103 F HA 0.061 4.589 4.527 0.002 0.000 0.298 1103 F C 2.333 178.064 175.800 -0.115 0.000 1.104 1103 F CA 0.753 58.644 58.000 -0.182 0.000 1.435 1103 F CB 0.027 38.941 39.000 -0.144 0.000 1.078 1103 F HN 0.058 nan 8.300 nan 0.000 0.546 1104 Q N -0.144 119.632 119.800 -0.041 0.000 2.096 1104 Q HA -0.241 4.100 4.340 0.002 0.000 0.204 1104 Q C 1.756 177.667 176.000 -0.147 0.000 0.982 1104 Q CA 1.788 57.543 55.803 -0.080 0.000 0.850 1104 Q CB -0.391 28.328 28.738 -0.032 0.000 0.901 1104 Q HN 0.378 nan 8.270 nan 0.000 0.422 1105 N N 0.802 119.418 118.700 -0.139 0.000 2.106 1105 N HA -0.102 4.639 4.740 0.002 0.000 0.188 1105 N C 1.845 177.274 175.510 -0.136 0.000 1.029 1105 N CA 1.223 54.206 53.050 -0.113 0.000 0.848 1105 N CB -0.174 38.269 38.487 -0.073 0.000 1.007 1105 N HN 0.403 nan 8.380 nan 0.000 0.423 1106 I N -2.469 117.958 120.570 -0.238 0.000 2.761 1106 I HA 0.007 4.178 4.170 0.002 0.000 0.261 1106 I C 1.797 177.736 176.117 -0.297 0.000 1.198 1106 I CA 0.738 61.924 61.300 -0.190 0.000 1.482 1106 I CB -0.367 37.412 38.000 -0.369 0.000 1.100 1106 I HN -0.124 nan 8.210 nan 0.000 0.445 1107 V N 1.245 120.818 119.914 -0.568 0.000 2.667 1107 V HA -0.114 4.007 4.120 0.002 0.000 0.252 1107 V C 2.347 178.380 176.094 -0.101 0.000 1.065 1107 V CA 1.451 63.515 62.300 -0.395 0.000 1.083 1107 V CB 0.260 31.766 31.823 -0.528 0.000 0.692 1107 V HN 0.405 nan 8.190 nan 0.000 0.468 1108 V N -0.721 119.127 119.914 -0.109 0.000 3.052 1108 V HA -0.002 4.120 4.120 0.002 0.000 0.254 1108 V C 2.230 178.276 176.094 -0.080 0.000 1.100 1108 V CA 1.433 63.693 62.300 -0.065 0.000 1.112 1108 V CB 0.076 31.858 31.823 -0.068 0.000 0.738 1108 V HN 0.500 nan 8.190 nan 0.000 0.469 1109 E N -0.466 119.672 120.200 -0.103 0.000 2.201 1109 E HA 0.172 4.523 4.350 0.002 0.000 0.193 1109 E C 0.103 176.430 176.600 -0.455 0.000 0.957 1109 E CA 0.352 56.586 56.400 -0.277 0.000 0.858 1109 E CB 0.257 29.774 29.700 -0.305 0.000 0.816 1109 E HN 0.542 nan 8.360 nan 0.000 0.475 1110 F N 1.367 121.297 119.950 -0.034 0.000 2.311 1110 F HA 0.291 4.819 4.527 0.003 0.000 0.371 1110 F C -1.575 174.386 175.800 0.268 0.000 1.083 1110 F CA -2.295 55.730 58.000 0.042 0.000 1.113 1110 F CB 1.588 40.533 39.000 -0.092 0.000 1.349 1110 F HN -0.014 nan 8.300 nan 0.000 0.470 1111 P HA -0.267 nan 4.420 nan 0.000 0.218 1111 P C 1.453 178.894 177.300 0.234 0.000 1.146 1111 P CA 1.471 64.701 63.100 0.217 0.000 0.813 1111 P CB 0.185 31.968 31.700 0.139 0.000 0.778 1112 A N -1.410 121.574 122.820 0.273 0.000 2.070 1112 A HA -0.132 4.189 4.320 0.002 0.000 0.220 1112 A C 1.920 179.497 177.584 -0.012 0.000 1.159 1112 A CA 1.038 53.104 52.037 0.047 0.000 0.656 1112 A CB -1.526 17.383 19.000 -0.152 0.000 0.800 1112 A HN 0.078 nan 8.150 nan 0.000 0.453 1113 F N 0.881 120.969 119.950 0.231 0.000 2.128 1113 F HA -0.132 4.396 4.527 0.001 0.000 0.295 1113 F C 2.966 178.885 175.800 0.199 0.000 1.100 1113 F CA 1.661 59.803 58.000 0.237 0.000 1.260 1113 F CB -0.508 38.636 39.000 0.240 0.000 1.009 1113 F HN 0.320 nan 8.300 nan 0.000 0.476 1114 S N 0.458 116.351 115.700 0.322 0.000 2.399 1114 S HA -0.167 4.305 4.470 0.002 0.000 0.231 1114 S C 2.037 176.729 174.600 0.154 0.000 1.022 1114 S CA 0.999 59.327 58.200 0.213 0.000 0.983 1114 S CB -1.087 62.203 63.200 0.150 0.000 0.803 1114 S HN 0.378 nan 8.310 nan 0.000 0.480 1115 L N 2.053 123.351 121.223 0.125 0.000 2.042 1115 L HA -0.157 4.184 4.340 0.002 0.000 0.210 1115 L C 3.055 179.969 176.870 0.073 0.000 1.076 1115 L CA 1.810 56.698 54.840 0.079 0.000 0.749 1115 L CB -0.814 41.275 42.059 0.049 0.000 0.893 1115 L HN 0.523 nan 8.230 nan 0.000 0.432 1116 N N 0.280 119.030 118.700 0.083 0.000 2.188 1116 N HA -0.167 4.574 4.740 0.002 0.000 0.184 1116 N C 1.996 177.573 175.510 0.111 0.000 1.018 1116 N CA 1.167 54.264 53.050 0.079 0.000 0.858 1116 N CB 0.047 38.572 38.487 0.064 0.000 0.989 1116 N HN 0.292 nan 8.380 nan 0.000 0.426 1117 M N 0.383 120.079 119.600 0.161 0.000 2.108 1117 M HA -0.157 4.324 4.480 0.002 0.000 0.261 1117 M C 2.284 178.654 176.300 0.117 0.000 1.066 1117 M CA 1.232 56.626 55.300 0.155 0.000 1.107 1117 M CB -0.282 32.435 32.600 0.196 0.000 1.356 1117 M HN -0.034 nan 8.290 nan 0.000 0.406 1118 V N 0.873 120.849 119.914 0.103 0.000 2.332 1118 V HA -0.316 3.806 4.120 0.002 0.000 0.248 1118 V C 2.388 178.523 176.094 0.068 0.000 1.055 1118 V CA 2.228 64.575 62.300 0.079 0.000 1.038 1118 V CB -0.842 31.022 31.823 0.068 0.000 0.651 1118 V HN 0.516 nan 8.190 nan 0.000 0.450 1119 K N -0.086 120.352 120.400 0.063 0.000 2.057 1119 K HA -0.152 4.169 4.320 0.002 0.000 0.207 1119 K C 1.979 178.610 176.600 0.053 0.000 1.049 1119 K CA 1.856 58.172 56.287 0.049 0.000 0.931 1119 K CB -0.160 32.364 32.500 0.039 0.000 0.714 1119 K HN 0.330 nan 8.250 nan 0.000 0.440 1120 V N 1.632 121.586 119.914 0.068 0.000 2.407 1120 V HA -0.178 3.943 4.120 0.002 0.000 0.245 1120 V C 2.329 178.476 176.094 0.088 0.000 1.041 1120 V CA 1.338 63.680 62.300 0.071 0.000 1.040 1120 V CB -0.314 31.568 31.823 0.098 0.000 0.671 1120 V HN 0.298 nan 8.190 nan 0.000 0.455 1121 L N 0.515 121.801 121.223 0.105 0.000 2.093 1121 L HA -0.050 4.291 4.340 0.002 0.000 0.208 1121 L C 2.654 179.570 176.870 0.077 0.000 1.085 1121 L CA 1.644 56.547 54.840 0.105 0.000 0.755 1121 L CB -1.146 40.973 42.059 0.099 0.000 0.904 1121 L HN 0.468 nan 8.230 nan 0.000 0.435 1122 G N -0.259 108.579 108.800 0.063 0.000 2.440 1122 G HA2 -0.339 3.622 3.960 0.002 0.000 0.218 1122 G HA3 -0.339 3.622 3.960 0.002 0.000 0.218 1122 G C 1.208 176.135 174.900 0.045 0.000 1.154 1122 G CA 1.106 46.236 45.100 0.050 0.000 0.767 1122 G HN 0.330 nan 8.290 nan 0.000 0.552 1123 D N 0.164 120.591 120.400 0.044 0.000 2.097 1123 D HA -0.063 4.578 4.640 0.002 0.000 0.195 1123 D C 2.547 178.872 176.300 0.041 0.000 0.989 1123 D CA 0.597 54.619 54.000 0.038 0.000 0.827 1123 D CB -0.253 40.564 40.800 0.028 0.000 0.966 1123 D HN 0.227 nan 8.370 nan 0.000 0.456 1124 L N -0.159 121.092 121.223 0.046 0.000 2.042 1124 L HA -0.139 4.203 4.340 0.002 0.000 0.210 1124 L C 2.358 179.265 176.870 0.061 0.000 1.076 1124 L CA 0.830 55.703 54.840 0.056 0.000 0.749 1124 L CB -0.480 41.630 42.059 0.085 0.000 0.893 1124 L HN 0.175 nan 8.230 nan 0.000 0.432 1125 L N -0.414 120.844 121.223 0.058 0.000 2.056 1125 L HA -0.208 4.134 4.340 0.002 0.000 0.207 1125 L C 2.515 179.408 176.870 0.038 0.000 1.078 1125 L CA 1.710 56.579 54.840 0.048 0.000 0.749 1125 L CB -0.685 41.401 42.059 0.045 0.000 0.901 1125 L HN 0.186 nan 8.230 nan 0.000 0.433 1126 K N -0.510 119.913 120.400 0.038 0.000 2.020 1126 K HA -0.217 4.104 4.320 0.002 0.000 0.212 1126 K C 1.819 178.442 176.600 0.038 0.000 1.050 1126 K CA 1.843 58.151 56.287 0.034 0.000 0.929 1126 K CB -0.150 32.371 32.500 0.035 0.000 0.714 1126 K HN 0.458 nan 8.250 nan 0.000 0.443 1127 N N 0.361 119.091 118.700 0.050 0.000 2.244 1127 N HA -0.080 4.661 4.740 0.002 0.000 0.183 1127 N C 1.843 177.384 175.510 0.051 0.000 1.016 1127 N CA 0.962 54.051 53.050 0.066 0.000 0.866 1127 N CB -0.170 38.368 38.487 0.086 0.000 0.980 1127 N HN 0.126 nan 8.380 nan 0.000 0.430 1128 S N 1.569 117.294 115.700 0.041 0.000 2.356 1128 S HA 0.019 4.491 4.470 0.002 0.000 0.223 1128 S C 2.169 176.763 174.600 -0.010 0.000 1.032 1128 S CA 0.668 58.879 58.200 0.018 0.000 1.005 1128 S CB -0.252 62.968 63.200 0.033 0.000 0.867 1128 S HN 0.250 nan 8.310 nan 0.000 0.449 1129 L N 1.005 122.228 121.223 0.000 0.000 2.042 1129 L HA -0.143 4.198 4.340 0.002 0.000 0.210 1129 L C 2.665 179.523 176.870 -0.019 0.000 1.076 1129 L CA 1.290 56.123 54.840 -0.010 0.000 0.749 1129 L CB -1.471 40.589 42.059 0.000 0.000 0.893 1129 L HN 0.319 nan 8.230 nan 0.000 0.432 1130 T N 0.411 114.960 114.554 -0.008 0.000 2.684 1130 T HA -0.166 4.185 4.350 0.002 0.000 0.267 1130 T C 1.940 176.626 174.700 -0.024 0.000 1.036 1130 T CA 1.451 63.544 62.100 -0.010 0.000 1.148 1130 T CB -0.238 68.642 68.868 0.020 0.000 0.863 1130 T HN 0.192 nan 8.240 nan 0.000 0.436 1131 I N 0.368 120.907 120.570 -0.052 0.000 2.226 1131 I HA -0.143 4.028 4.170 0.002 0.000 0.245 1131 I C 2.186 178.181 176.117 -0.204 0.000 1.100 1131 I CA 1.282 62.470 61.300 -0.186 0.000 1.374 1131 I CB -0.356 37.458 38.000 -0.311 0.000 1.057 1131 I HN 0.220 nan 8.210 nan 0.000 0.413 1132 I N 0.505 120.993 120.570 -0.137 0.000 2.202 1132 I HA -0.286 3.885 4.170 0.002 0.000 0.242 1132 I C 2.229 178.273 176.117 -0.123 0.000 1.091 1132 I CA 1.229 62.453 61.300 -0.126 0.000 1.368 1132 I CB -0.520 37.427 38.000 -0.088 0.000 1.058 1132 I HN 0.254 nan 8.210 nan 0.000 0.410 1133 N N 1.165 119.820 118.700 -0.074 0.000 2.094 1133 N HA -0.154 4.587 4.740 0.002 0.000 0.191 1133 N C 1.882 177.408 175.510 0.028 0.000 1.023 1133 N CA 1.719 54.761 53.050 -0.014 0.000 0.857 1133 N CB -0.778 37.744 38.487 0.059 0.000 1.013 1133 N HN 0.442 nan 8.380 nan 0.000 0.426 1134 G N 0.336 109.141 108.800 0.007 0.000 2.422 1134 G HA2 -0.119 3.842 3.960 0.002 0.000 0.218 1134 G HA3 -0.119 3.842 3.960 0.002 0.000 0.218 1134 G C 1.678 176.599 174.900 0.036 0.000 1.140 1134 G CA 0.315 45.450 45.100 0.058 0.000 0.775 1134 G HN 0.239 nan 8.290 nan 0.000 0.545 1135 L N -0.001 121.187 121.223 -0.058 0.000 2.095 1135 L HA 0.019 4.361 4.340 0.002 0.000 0.204 1135 L C 2.940 179.746 176.870 -0.108 0.000 1.080 1135 L CA 0.190 54.991 54.840 -0.065 0.000 0.759 1135 L CB -0.365 41.627 42.059 -0.112 0.000 0.914 1135 L HN 0.046 nan 8.230 nan 0.000 0.439 1136 V N -0.592 119.187 119.914 -0.225 0.000 2.332 1136 V HA -0.273 3.848 4.120 0.002 0.000 0.248 1136 V C 1.233 177.065 176.094 -0.435 0.000 1.055 1136 V CA 1.784 63.837 62.300 -0.412 0.000 1.038 1136 V CB -0.489 30.932 31.823 -0.669 0.000 0.651 1136 V HN 0.311 nan 8.190 nan 0.000 0.450 1137 F N -0.476 119.457 119.950 -0.027 0.000 2.925 1137 F HA 0.302 4.830 4.527 0.002 0.000 0.302 1137 F C 1.638 177.439 175.800 0.001 0.000 1.189 1137 F CA -0.246 57.740 58.000 -0.024 0.000 1.346 1137 F CB -0.060 38.910 39.000 -0.050 0.000 0.954 1137 F HN -0.062 nan 8.300 nan 0.000 0.506 1138 K N 0.755 121.233 120.400 0.130 0.000 2.034 1138 K HA -0.231 4.090 4.320 0.002 0.000 0.214 1138 K C 1.222 177.902 176.600 0.135 0.000 1.051 1138 K CA 2.365 58.728 56.287 0.126 0.000 0.931 1138 K CB 0.059 32.613 32.500 0.090 0.000 0.715 1138 K HN 0.207 nan 8.250 nan 0.000 0.446 1139 D N -0.202 120.267 120.400 0.115 0.000 2.103 1139 D HA -0.080 4.561 4.640 0.002 0.000 0.199 1139 D C 1.811 178.168 176.300 0.095 0.000 0.978 1139 D CA 1.366 55.424 54.000 0.096 0.000 0.829 1139 D CB -0.410 40.434 40.800 0.073 0.000 0.981 1139 D HN 0.345 nan 8.370 nan 0.000 0.464 1140 A N 1.011 123.888 122.820 0.095 0.000 1.917 1140 A HA -0.246 4.075 4.320 0.002 0.000 0.219 1140 A C 2.168 179.786 177.584 0.058 0.000 1.182 1140 A CA 1.743 53.809 52.037 0.049 0.000 0.633 1140 A CB -0.555 18.449 19.000 0.006 0.000 0.819 1140 A HN 0.114 nan 8.150 nan 0.000 0.448 1141 R N -0.931 119.631 120.500 0.102 0.000 2.073 1141 R HA -0.137 4.205 4.340 0.002 0.000 0.234 1141 R C 2.116 178.543 176.300 0.211 0.000 1.134 1141 R CA 1.730 57.909 56.100 0.132 0.000 0.952 1141 R CB -0.481 29.912 30.300 0.154 0.000 0.850 1141 R HN 0.448 nan 8.270 nan 0.000 0.433 1142 L N 1.542 122.879 121.223 0.189 0.000 1.989 1142 L HA -0.199 4.142 4.340 0.002 0.000 0.211 1142 L C 2.346 179.313 176.870 0.162 0.000 1.071 1142 L CA 1.829 56.779 54.840 0.184 0.000 0.749 1142 L CB -0.462 41.683 42.059 0.143 0.000 0.890 1142 L HN 0.121 nan 8.230 nan 0.000 0.431 1143 R N -1.064 119.512 120.500 0.126 0.000 2.091 1143 R HA -0.183 4.158 4.340 0.002 0.000 0.238 1143 R C 2.179 178.569 176.300 0.150 0.000 1.136 1143 R CA 1.644 57.812 56.100 0.112 0.000 0.959 1143 R CB -0.802 29.534 30.300 0.060 0.000 0.856 1143 R HN 0.340 nan 8.270 nan 0.000 0.437 1144 L N 0.790 122.101 121.223 0.146 0.000 2.017 1144 L HA -0.072 4.270 4.340 0.002 0.000 0.208 1144 L C 2.257 179.314 176.870 0.313 0.000 1.073 1144 L CA 1.956 56.918 54.840 0.203 0.000 0.745 1144 L CB -0.673 41.486 42.059 0.166 0.000 0.894 1144 L HN 0.115 nan 8.230 nan 0.000 0.432 1145 A N -0.867 122.132 122.820 0.298 0.000 1.930 1145 A HA -0.197 4.124 4.320 0.002 0.000 0.217 1145 A C 2.134 179.802 177.584 0.140 0.000 1.175 1145 A CA 1.691 53.846 52.037 0.196 0.000 0.627 1145 A CB -0.567 18.577 19.000 0.240 0.000 0.815 1145 A HN 0.620 nan 8.150 nan 0.000 0.443 1146 E N -1.288 119.011 120.200 0.165 0.000 2.072 1146 E HA -0.152 4.199 4.350 0.002 0.000 0.191 1146 E C 1.747 178.428 176.600 0.135 0.000 0.985 1146 E CA 1.196 57.672 56.400 0.126 0.000 0.801 1146 E CB -0.310 29.464 29.700 0.123 0.000 0.750 1146 E HN 0.682 nan 8.360 nan 0.000 0.452 1147 F N 1.731 121.704 119.950 0.039 0.000 2.091 1147 F HA -0.241 4.287 4.527 0.002 0.000 0.299 1147 F C 1.891 177.702 175.800 0.018 0.000 1.103 1147 F CA 1.510 59.527 58.000 0.029 0.000 1.228 1147 F CB -0.149 38.872 39.000 0.036 0.000 0.984 1147 F HN -0.083 nan 8.300 nan 0.000 0.477 1148 L N -0.792 120.465 121.223 0.056 0.000 2.056 1148 L HA -0.184 4.157 4.340 0.002 0.000 0.207 1148 L C 2.380 179.183 176.870 -0.112 0.000 1.078 1148 L CA 0.963 55.762 54.840 -0.068 0.000 0.749 1148 L CB -0.828 41.254 42.059 0.040 0.000 0.901 1148 L HN 0.031 nan 8.230 nan 0.000 0.433 1149 V N -0.309 119.568 119.914 -0.061 0.000 2.343 1149 V HA -0.327 3.794 4.120 0.002 0.000 0.247 1149 V C 2.468 178.517 176.094 -0.075 0.000 1.051 1149 V CA 1.859 64.124 62.300 -0.058 0.000 1.036 1149 V CB -0.547 31.262 31.823 -0.024 0.000 0.654 1149 V HN 0.522 nan 8.190 nan 0.000 0.451 1150 Q N -0.120 119.630 119.800 -0.083 0.000 2.061 1150 Q HA -0.237 4.104 4.340 0.002 0.000 0.204 1150 Q C 2.284 178.194 176.000 -0.150 0.000 0.984 1150 Q CA 2.109 57.854 55.803 -0.097 0.000 0.846 1150 Q CB -0.278 28.412 28.738 -0.080 0.000 0.902 1150 Q HN 0.636 nan 8.270 nan 0.000 0.421 1151 A N 0.695 123.363 122.820 -0.253 0.000 1.902 1151 A HA -0.128 4.193 4.320 0.002 0.000 0.217 1151 A C 2.280 179.770 177.584 -0.156 0.000 1.181 1151 A CA 1.692 53.570 52.037 -0.265 0.000 0.623 1151 A CB -0.966 17.780 19.000 -0.423 0.000 0.818 1151 A HN 0.561 nan 8.150 nan 0.000 0.443 1152 A N -0.905 121.837 122.820 -0.130 0.000 1.908 1152 A HA -0.157 4.164 4.320 0.002 0.000 0.218 1152 A C 2.142 179.685 177.584 -0.067 0.000 1.181 1152 A CA 2.187 54.173 52.037 -0.086 0.000 0.627 1152 A CB -0.452 18.505 19.000 -0.073 0.000 0.818 1152 A HN 0.430 nan 8.150 nan 0.000 0.445 1153 M N -0.308 119.253 119.600 -0.066 0.000 2.236 1153 M HA -0.030 4.451 4.480 0.002 0.000 0.266 1153 M C 1.346 177.616 176.300 -0.049 0.000 1.070 1153 M CA 1.127 56.397 55.300 -0.050 0.000 1.137 1153 M CB -1.474 31.100 32.600 -0.043 0.000 1.378 1153 M HN 0.313 nan 8.290 nan 0.000 0.426 1154 D N 0.276 120.639 120.400 -0.061 0.000 2.091 1154 D HA -0.047 4.594 4.640 0.002 0.000 0.199 1154 D C 1.760 178.030 176.300 -0.050 0.000 0.980 1154 D CA 2.080 56.047 54.000 -0.054 0.000 0.831 1154 D CB 0.020 40.782 40.800 -0.065 0.000 0.987 1154 D HN 0.442 nan 8.370 nan 0.000 0.460 1155 T N -3.442 111.075 114.554 -0.061 0.000 3.087 1155 T HA 0.331 4.682 4.350 0.002 0.000 0.283 1155 T C 1.028 175.700 174.700 -0.047 0.000 0.956 1155 T CA -0.154 61.916 62.100 -0.050 0.000 0.894 1155 T CB 0.342 69.178 68.868 -0.053 0.000 1.160 1155 T HN 0.080 nan 8.240 nan 0.000 0.532 1156 G N 1.895 110.663 108.800 -0.053 0.000 2.414 1156 G HA2 0.483 4.444 3.960 0.002 0.000 0.236 1156 G HA3 0.483 4.444 3.960 0.002 0.000 0.236 1156 G C -0.546 174.335 174.900 -0.032 0.000 1.293 1156 G CA -0.293 44.780 45.100 -0.045 0.000 0.869 1156 G HN 0.537 nan 8.290 nan 0.000 0.556 1157 L N 1.812 123.019 121.223 -0.027 0.000 2.333 1157 L HA 0.364 4.706 4.340 0.002 0.000 0.280 1157 L C 0.463 177.322 176.870 -0.018 0.000 1.004 1157 L CA -0.805 54.023 54.840 -0.020 0.000 0.820 1157 L CB 1.971 44.020 42.059 -0.017 0.000 1.247 1157 L HN 0.405 nan 8.230 nan 0.000 0.416 1158 K N 3.296 123.686 120.400 -0.016 0.000 2.379 1158 K HA 0.411 4.732 4.320 0.002 0.000 0.284 1158 K C -0.490 176.103 176.600 -0.011 0.000 1.044 1158 K CA -0.178 56.101 56.287 -0.014 0.000 0.974 1158 K CB 1.055 33.547 32.500 -0.013 0.000 0.962 1158 K HN 0.472 nan 8.250 nan 0.000 0.474 1159 V N 0.527 120.435 119.914 -0.010 0.000 3.130 1159 V HA 0.356 4.477 4.120 0.002 0.000 0.310 1159 V C -2.029 174.061 176.094 -0.007 0.000 1.158 1159 V CA -1.787 60.508 62.300 -0.008 0.000 1.029 1159 V CB 1.621 33.440 31.823 -0.007 0.000 1.057 1159 V HN 0.529 nan 8.190 nan 0.000 0.436 1160 P HA -0.138 nan 4.420 nan 0.000 0.218 1160 P C 1.283 178.581 177.300 -0.004 0.000 1.148 1160 P CA 1.366 64.464 63.100 -0.004 0.000 0.822 1160 P CB 0.366 32.065 31.700 -0.003 0.000 0.784 1161 Q N -0.953 118.845 119.800 -0.003 0.000 2.331 1161 Q HA 0.151 4.492 4.340 0.002 0.000 0.203 1161 Q C 1.276 177.273 176.000 -0.004 0.000 0.944 1161 Q CA 1.164 56.965 55.803 -0.002 0.000 0.892 1161 Q CB 0.309 29.047 28.738 -0.001 0.000 0.983 1161 Q HN 0.320 nan 8.270 nan 0.000 0.482 1162 G N -0.006 108.790 108.800 -0.007 0.000 2.492 1162 G HA2 0.124 4.086 3.960 0.002 0.000 0.065 1162 G HA3 0.124 4.086 3.960 0.002 0.000 0.065 1162 G C -1.409 173.483 174.900 -0.014 0.000 0.956 1162 G CA -0.787 44.307 45.100 -0.010 0.000 1.223 1162 G HN 0.078 nan 8.290 nan 0.000 0.511 1163 I N 1.776 122.336 120.570 -0.017 0.000 2.439 1163 I HA 0.379 4.550 4.170 0.002 0.000 0.285 1163 I C -0.115 175.990 176.117 -0.020 0.000 1.021 1163 I CA -0.563 60.724 61.300 -0.021 0.000 1.091 1163 I CB 2.128 40.111 38.000 -0.029 0.000 1.242 1163 I HN 0.369 nan 8.210 nan 0.000 0.439 1164 K N 7.665 128.055 120.400 -0.017 0.000 2.297 1164 K HA 0.457 4.778 4.320 0.002 0.000 0.286 1164 K C -1.102 175.486 176.600 -0.020 0.000 1.053 1164 K CA -0.322 55.957 56.287 -0.014 0.000 0.940 1164 K CB 0.651 33.145 32.500 -0.010 0.000 1.019 1164 K HN 0.626 nan 8.250 nan 0.000 0.475 1165 L N 5.359 126.572 121.223 -0.018 0.000 2.313 1165 L HA 0.271 4.612 4.340 0.002 0.000 0.273 1165 L C -0.323 176.540 176.870 -0.012 0.000 1.028 1165 L CA -0.436 54.388 54.840 -0.026 0.000 0.871 1165 L CB 1.181 43.220 42.059 -0.034 0.000 1.242 1165 L HN 0.641 nan 8.230 nan 0.000 0.434 1166 E N 3.854 124.046 120.200 -0.014 0.000 1.802 1166 E HA 0.098 4.449 4.350 0.002 0.000 0.265 1166 E C 0.851 177.450 176.600 -0.001 0.000 1.168 1166 E CA -0.183 56.215 56.400 -0.003 0.000 1.033 1166 E CB 0.619 30.316 29.700 -0.004 0.000 1.095 1166 E HN 0.646 nan 8.360 nan 0.000 0.436 1167 L N 1.102 122.334 121.223 0.016 0.000 2.217 1167 L HA -0.027 4.314 4.340 0.002 0.000 0.211 1167 L C 1.709 178.610 176.870 0.053 0.000 1.107 1167 L CA 0.707 55.568 54.840 0.035 0.000 0.783 1167 L CB -0.328 41.792 42.059 0.102 0.000 0.919 1167 L HN 0.754 nan 8.230 nan 0.000 0.442 1168 G N 0.702 109.527 108.800 0.042 0.000 2.168 1168 G HA2 -0.294 3.668 3.960 0.002 0.000 0.257 1168 G HA3 -0.294 3.668 3.960 0.002 0.000 0.257 1168 G C 0.003 174.933 174.900 0.051 0.000 0.997 1168 G CA 0.282 45.405 45.100 0.039 0.000 0.708 1168 G HN 0.278 nan 8.290 nan 0.000 0.520 1169 L N 0.239 121.504 121.223 0.069 0.000 2.436 1169 L HA 0.452 4.793 4.340 0.002 0.000 0.268 1169 L C 0.180 177.081 176.870 0.052 0.000 0.974 1169 L CA -1.294 53.587 54.840 0.068 0.000 0.826 1169 L CB 1.865 43.992 42.059 0.113 0.000 1.291 1169 L HN 0.293 nan 8.230 nan 0.000 0.406 1170 N N -0.162 118.553 118.700 0.025 0.000 2.364 1170 N HA 0.216 4.957 4.740 0.002 0.000 0.264 1170 N C 0.641 176.149 175.510 -0.003 0.000 1.263 1170 N CA -0.485 52.572 53.050 0.013 0.000 0.959 1170 N CB 0.185 38.673 38.487 0.003 0.000 1.204 1170 N HN 0.475 nan 8.380 nan 0.000 0.550 1171 T N -0.815 113.730 114.554 -0.015 0.000 2.720 1171 T HA -0.175 4.176 4.350 0.002 0.000 0.268 1171 T C 1.297 175.961 174.700 -0.061 0.000 1.037 1171 T CA 1.437 63.513 62.100 -0.040 0.000 1.144 1171 T CB -0.381 68.462 68.868 -0.041 0.000 0.864 1171 T HN 0.619 nan 8.240 nan 0.000 0.444 1172 E N 0.892 121.064 120.200 -0.047 0.000 2.058 1172 E HA -0.217 4.135 4.350 0.002 0.000 0.194 1172 E C 2.107 178.673 176.600 -0.056 0.000 0.997 1172 E CA 1.412 57.782 56.400 -0.050 0.000 0.801 1172 E CB -0.018 29.661 29.700 -0.034 0.000 0.746 1172 E HN 0.611 nan 8.360 nan 0.000 0.450 1173 E N 0.039 120.212 120.200 -0.044 0.000 2.152 1173 E HA -0.112 4.239 4.350 0.002 0.000 0.192 1173 E C 2.184 178.733 176.600 -0.084 0.000 0.983 1173 E CA 0.726 57.101 56.400 -0.042 0.000 0.818 1173 E CB 0.002 29.695 29.700 -0.011 0.000 0.758 1173 E HN 0.325 nan 8.360 nan 0.000 0.467 1174 I N 1.259 121.760 120.570 -0.115 0.000 2.226 1174 I HA -0.271 3.900 4.170 0.002 0.000 0.245 1174 I C 2.529 178.475 176.117 -0.285 0.000 1.100 1174 I CA 0.985 62.125 61.300 -0.267 0.000 1.374 1174 I CB -0.308 37.540 38.000 -0.253 0.000 1.057 1174 I HN 0.093 nan 8.210 nan 0.000 0.413 1175 A N 0.861 123.570 122.820 -0.185 0.000 1.933 1175 A HA -0.163 4.158 4.320 0.002 0.000 0.218 1175 A C 2.323 179.829 177.584 -0.129 0.000 1.175 1175 A CA 1.412 53.355 52.037 -0.158 0.000 0.628 1175 A CB -0.818 18.108 19.000 -0.124 0.000 0.814 1175 A HN 0.380 nan 8.150 nan 0.000 0.444 1176 L N -1.987 119.173 121.223 -0.105 0.000 2.046 1176 L HA -0.199 4.142 4.340 0.002 0.000 0.208 1176 L C 2.755 179.576 176.870 -0.082 0.000 1.077 1176 L CA 1.635 56.430 54.840 -0.076 0.000 0.747 1176 L CB -0.369 41.659 42.059 -0.053 0.000 0.896 1176 L HN 0.388 nan 8.230 nan 0.000 0.432 1177 M N -0.457 119.074 119.600 -0.116 0.000 2.159 1177 M HA -0.170 4.311 4.480 0.002 0.000 0.263 1177 M C 1.808 178.034 176.300 -0.124 0.000 1.063 1177 M CA 1.812 57.045 55.300 -0.112 0.000 1.110 1177 M CB -0.220 32.287 32.600 -0.156 0.000 1.374 1177 M HN 0.101 nan 8.290 nan 0.000 0.411 1178 L N -1.686 119.427 121.223 -0.183 0.000 2.607 1178 L HA 0.298 4.639 4.340 0.002 0.000 0.228 1178 L C 1.149 177.972 176.870 -0.079 0.000 1.123 1178 L CA 0.282 55.036 54.840 -0.142 0.000 0.890 1178 L CB -0.587 41.347 42.059 -0.209 0.000 1.103 1178 L HN 0.536 nan 8.230 nan 0.000 0.468 1179 G N 1.421 110.178 108.800 -0.071 0.000 2.198 1179 G HA2 -0.288 3.673 3.960 0.002 0.000 0.257 1179 G HA3 -0.288 3.673 3.960 0.002 0.000 0.257 1179 G C 0.320 175.192 174.900 -0.045 0.000 1.042 1179 G CA 0.578 45.651 45.100 -0.045 0.000 0.791 1179 G HN 0.432 nan 8.290 nan 0.000 0.502 1180 T N -3.202 111.310 114.554 -0.070 0.000 2.718 1180 T HA 0.825 5.176 4.350 0.002 0.000 0.267 1180 T C 0.477 175.127 174.700 -0.083 0.000 0.957 1180 T CA 0.356 62.413 62.100 -0.072 0.000 1.025 1180 T CB 1.678 70.487 68.868 -0.099 0.000 1.355 1180 T HN 1.221 nan 8.240 nan 0.000 0.572 1181 T N -1.607 112.889 114.554 -0.097 0.000 2.934 1181 T HA 0.438 4.789 4.350 0.002 0.000 0.283 1181 T C 1.139 175.767 174.700 -0.121 0.000 1.005 1181 T CA -0.725 61.320 62.100 -0.091 0.000 1.041 1181 T CB 1.663 70.489 68.868 -0.071 0.000 1.042 1181 T HN 0.804 nan 8.240 nan 0.000 0.505 1182 R N 1.027 121.469 120.500 -0.096 0.000 2.091 1182 R HA -0.185 4.156 4.340 0.002 0.000 0.238 1182 R C 2.356 178.585 176.300 -0.117 0.000 1.136 1182 R CA 2.226 58.268 56.100 -0.097 0.000 0.959 1182 R CB -1.011 29.249 30.300 -0.067 0.000 0.856 1182 R HN 0.780 nan 8.270 nan 0.000 0.437 1183 Q N -0.265 119.468 119.800 -0.111 0.000 2.096 1183 Q HA -0.109 4.232 4.340 0.002 0.000 0.204 1183 Q C 1.753 177.619 176.000 -0.224 0.000 0.982 1183 Q CA 2.703 58.432 55.803 -0.123 0.000 0.850 1183 Q CB -0.598 28.095 28.738 -0.076 0.000 0.901 1183 Q HN 0.448 nan 8.270 nan 0.000 0.422 1184 T N -0.251 114.110 114.554 -0.321 0.000 2.737 1184 T HA -0.088 4.263 4.350 0.002 0.000 0.265 1184 T C 1.784 176.177 174.700 -0.511 0.000 1.038 1184 T CA 1.439 63.156 62.100 -0.638 0.000 1.144 1184 T CB -0.398 68.071 68.868 -0.665 0.000 0.866 1184 T HN 0.128 nan 8.240 nan 0.000 0.434 1185 V N 1.348 121.070 119.914 -0.320 0.000 2.392 1185 V HA -0.174 3.947 4.120 0.002 0.000 0.249 1185 V C 2.702 178.671 176.094 -0.209 0.000 1.059 1185 V CA 1.933 64.090 62.300 -0.239 0.000 1.051 1185 V CB -0.785 30.935 31.823 -0.172 0.000 0.658 1185 V HN 0.495 nan 8.190 nan 0.000 0.455 1186 S N -0.430 115.159 115.700 -0.186 0.000 2.356 1186 S HA -0.172 4.299 4.470 0.002 0.000 0.223 1186 S C 2.000 176.506 174.600 -0.158 0.000 1.032 1186 S CA 1.905 60.022 58.200 -0.139 0.000 1.005 1186 S CB -0.184 62.951 63.200 -0.108 0.000 0.867 1186 S HN 0.337 nan 8.310 nan 0.000 0.449 1187 V N 2.143 121.933 119.914 -0.205 0.000 2.261 1187 V HA -0.165 3.956 4.120 0.002 0.000 0.246 1187 V C 2.425 178.376 176.094 -0.239 0.000 1.047 1187 V CA 2.011 64.202 62.300 -0.182 0.000 1.015 1187 V CB -0.737 30.985 31.823 -0.168 0.000 0.642 1187 V HN 0.475 nan 8.190 nan 0.000 0.446 1188 L N -0.916 120.098 121.223 -0.348 0.000 2.083 1188 L HA -0.166 4.175 4.340 0.002 0.000 0.209 1188 L C 2.391 178.877 176.870 -0.640 0.000 1.083 1188 L CA 1.356 55.885 54.840 -0.519 0.000 0.752 1188 L CB -0.505 41.248 42.059 -0.510 0.000 0.899 1188 L HN 0.296 nan 8.230 nan 0.000 0.433 1189 L N -0.405 120.627 121.223 -0.318 0.000 2.056 1189 L HA -0.223 4.118 4.340 0.002 0.000 0.207 1189 L C 2.465 179.290 176.870 -0.075 0.000 1.078 1189 L CA 1.340 56.113 54.840 -0.111 0.000 0.749 1189 L CB -0.675 41.379 42.059 -0.010 0.000 0.901 1189 L HN 0.440 nan 8.230 nan 0.000 0.433 1190 N N 0.059 118.695 118.700 -0.105 0.000 2.104 1190 N HA -0.230 4.512 4.740 0.002 0.000 0.190 1190 N C 1.304 176.771 175.510 -0.072 0.000 1.024 1190 N CA 1.644 54.654 53.050 -0.066 0.000 0.853 1190 N CB 0.086 38.534 38.487 -0.065 0.000 1.008 1190 N HN 0.288 nan 8.380 nan 0.000 0.424 1191 D N 0.100 120.404 120.400 -0.159 0.000 2.117 1191 D HA -0.099 4.542 4.640 0.002 0.000 0.198 1191 D C 1.723 177.981 176.300 -0.071 0.000 0.982 1191 D CA 0.862 54.767 54.000 -0.158 0.000 0.828 1191 D CB -0.551 40.085 40.800 -0.273 0.000 0.967 1191 D HN 0.371 nan 8.370 nan 0.000 0.464 1192 F N 1.011 120.894 119.950 -0.112 0.000 2.171 1192 F HA -0.145 4.383 4.527 0.002 0.000 0.300 1192 F C 2.482 178.239 175.800 -0.071 0.000 1.090 1192 F CA 0.536 58.459 58.000 -0.128 0.000 1.293 1192 F CB 0.016 38.946 39.000 -0.118 0.000 1.013 1192 F HN -0.096 nan 8.300 nan 0.000 0.486 1193 K N 0.923 121.404 120.400 0.135 0.000 2.026 1193 K HA -0.191 4.130 4.320 0.002 0.000 0.208 1193 K C 2.001 178.632 176.600 0.052 0.000 1.048 1193 K CA 1.207 57.537 56.287 0.073 0.000 0.929 1193 K CB -0.048 32.478 32.500 0.043 0.000 0.713 1193 K HN 0.034 nan 8.250 nan 0.000 0.439 1194 K N 0.286 120.709 120.400 0.038 0.000 2.280 1194 K HA -0.102 4.219 4.320 0.002 0.000 0.202 1194 K C 1.858 178.485 176.600 0.045 0.000 1.047 1194 K CA 1.190 57.496 56.287 0.031 0.000 0.942 1194 K CB -0.080 32.429 32.500 0.016 0.000 0.739 1194 K HN 0.368 nan 8.250 nan 0.000 0.457 1195 M N -0.635 119.002 119.600 0.063 0.000 2.561 1195 M HA 0.072 4.553 4.480 0.002 0.000 0.238 1195 M C 0.871 177.211 176.300 0.067 0.000 1.131 1195 M CA 0.576 55.922 55.300 0.076 0.000 1.046 1195 M CB 0.244 32.900 32.600 0.094 0.000 1.532 1195 M HN 0.280 nan 8.290 nan 0.000 0.497 1196 G N 1.122 109.955 108.800 0.054 0.000 2.153 1196 G HA2 -0.269 3.692 3.960 0.002 0.000 0.252 1196 G HA3 -0.269 3.692 3.960 0.002 0.000 0.252 1196 G C 0.638 175.557 174.900 0.032 0.000 0.994 1196 G CA 0.292 45.417 45.100 0.040 0.000 0.698 1196 G HN 0.520 nan 8.290 nan 0.000 0.521 1197 I N -0.752 119.836 120.570 0.031 0.000 2.406 1197 I HA 0.170 4.341 4.170 0.002 0.000 0.249 1197 I C 1.232 177.337 176.117 -0.020 0.000 1.122 1197 I CA 1.559 62.849 61.300 -0.017 0.000 1.431 1197 I CB -0.043 37.893 38.000 -0.108 0.000 1.087 1197 I HN 0.436 nan 8.210 nan 0.000 0.424 1198 L N -3.211 118.024 121.223 0.019 0.000 2.568 1198 L HA 0.655 4.996 4.340 0.002 0.000 0.257 1198 L C -1.129 175.762 176.870 0.036 0.000 1.024 1198 L CA -0.827 54.027 54.840 0.022 0.000 0.854 1198 L CB 1.503 43.579 42.059 0.028 0.000 1.460 1198 L HN -0.204 nan 8.230 nan 0.000 0.409 1199 E N -0.257 119.959 120.200 0.027 0.000 2.369 1199 E HA 0.620 4.971 4.350 0.002 0.000 0.270 1199 E C -1.475 175.140 176.600 0.026 0.000 0.909 1199 E CA -1.201 55.214 56.400 0.026 0.000 0.775 1199 E CB 2.635 32.346 29.700 0.017 0.000 1.270 1199 E HN 0.603 nan 8.360 nan 0.000 0.445 1200 R N 1.368 121.882 120.500 0.023 0.000 2.265 1200 R HA 0.191 4.532 4.340 0.002 0.000 0.314 1200 R C -0.241 176.068 176.300 0.015 0.000 1.053 1200 R CA 0.097 56.209 56.100 0.021 0.000 0.931 1200 R CB 0.578 30.889 30.300 0.018 0.000 1.024 1200 R HN 0.388 nan 8.270 nan 0.000 0.457 1201 V N 3.712 123.635 119.914 0.015 0.000 2.436 1201 V HA 0.116 4.238 4.120 0.002 0.000 0.240 1201 V C 0.382 176.482 176.094 0.010 0.000 1.040 1201 V CA 1.444 63.750 62.300 0.011 0.000 1.052 1201 V CB -0.693 31.136 31.823 0.009 0.000 0.707 1201 V HN 0.973 nan 8.190 nan 0.000 0.469 1202 N N -1.664 117.043 118.700 0.011 0.000 3.506 1202 N HA 0.111 4.852 4.740 0.002 0.000 0.331 1202 N C 0.658 176.175 175.510 0.013 0.000 1.631 1202 N CA -0.468 52.588 53.050 0.010 0.000 0.786 1202 N CB 0.743 39.234 38.487 0.008 0.000 2.023 1202 N HN -0.056 nan 8.380 nan 0.000 0.621 1203 Q N -0.709 119.097 119.800 0.011 0.000 2.181 1203 Q HA 0.032 4.373 4.340 0.002 0.000 0.205 1203 Q C 0.474 176.485 176.000 0.018 0.000 0.980 1203 Q CA 1.530 57.340 55.803 0.011 0.000 0.862 1203 Q CB 0.071 28.814 28.738 0.008 0.000 0.905 1203 Q HN 0.513 nan 8.270 nan 0.000 0.429 1204 R N -1.027 119.485 120.500 0.021 0.000 2.508 1204 R HA 0.206 4.547 4.340 0.002 0.000 0.300 1204 R C -0.570 175.751 176.300 0.034 0.000 0.970 1204 R CA 0.031 56.150 56.100 0.031 0.000 1.102 1204 R CB 1.423 31.740 30.300 0.028 0.000 1.246 1204 R HN -0.051 nan 8.270 nan 0.000 0.539 1205 T N 1.144 115.714 114.554 0.027 0.000 2.848 1205 T HA 0.524 4.876 4.350 0.002 0.000 0.285 1205 T C -0.715 173.999 174.700 0.024 0.000 0.995 1205 T CA -0.521 61.592 62.100 0.022 0.000 0.970 1205 T CB 2.019 70.894 68.868 0.013 0.000 0.976 1205 T HN -0.040 nan 8.240 nan 0.000 0.441 1206 L N 2.653 123.890 121.223 0.024 0.000 2.341 1206 L HA 0.684 5.025 4.340 0.002 0.000 0.267 1206 L C -1.026 175.850 176.870 0.011 0.000 1.009 1206 L CA -1.321 53.534 54.840 0.024 0.000 0.819 1206 L CB 1.981 44.064 42.059 0.040 0.000 1.323 1206 L HN 0.407 nan 8.230 nan 0.000 0.425 1207 L N 3.153 124.382 121.223 0.010 0.000 2.276 1207 L HA 0.441 4.782 4.340 0.002 0.000 0.286 1207 L C -0.845 176.023 176.870 -0.002 0.000 1.024 1207 L CA -0.348 54.493 54.840 0.002 0.000 0.826 1207 L CB 1.239 43.300 42.059 0.003 0.000 1.211 1207 L HN 0.434 nan 8.230 nan 0.000 0.422 1208 L N 5.729 126.943 121.223 -0.014 0.000 2.342 1208 L HA 0.324 4.665 4.340 0.002 0.000 0.285 1208 L C 0.815 177.673 176.870 -0.021 0.000 1.095 1208 L CA 0.622 55.446 54.840 -0.026 0.000 0.843 1208 L CB 0.277 42.312 42.059 -0.041 0.000 1.201 1208 L HN 0.730 nan 8.230 nan 0.000 0.445 1209 K N 2.030 122.421 120.400 -0.015 0.000 2.323 1209 K HA 0.140 4.461 4.320 0.002 0.000 0.197 1209 K C -0.177 176.418 176.600 -0.009 0.000 1.043 1209 K CA 0.342 56.624 56.287 -0.008 0.000 0.997 1209 K CB 0.493 32.994 32.500 0.000 0.000 0.807 1209 K HN 0.458 nan 8.250 nan 0.000 0.497 1210 D N 0.753 121.144 120.400 -0.015 0.000 2.468 1210 D HA 0.060 4.702 4.640 0.002 0.000 0.272 1210 D C 0.196 176.483 176.300 -0.022 0.000 1.221 1210 D CA -0.251 53.744 54.000 -0.009 0.000 0.860 1210 D CB 0.891 41.696 40.800 0.009 0.000 1.190 1210 D HN -0.114 nan 8.370 nan 0.000 0.509 1211 L N 2.573 123.780 121.223 -0.027 0.000 2.017 1211 L HA -0.057 4.284 4.340 0.002 0.000 0.208 1211 L C 2.085 178.943 176.870 -0.020 0.000 1.073 1211 L CA 2.016 56.835 54.840 -0.035 0.000 0.745 1211 L CB -0.345 41.694 42.059 -0.034 0.000 0.894 1211 L HN 0.384 nan 8.230 nan 0.000 0.432 1212 Q N -0.437 119.355 119.800 -0.012 0.000 2.096 1212 Q HA -0.312 4.029 4.340 0.002 0.000 0.204 1212 Q C 2.310 178.311 176.000 0.003 0.000 0.982 1212 Q CA 2.289 58.087 55.803 -0.009 0.000 0.850 1212 Q CB -0.115 28.616 28.738 -0.012 0.000 0.901 1212 Q HN 0.571 nan 8.270 nan 0.000 0.422 1213 K N -0.183 120.234 120.400 0.028 0.000 2.057 1213 K HA -0.176 4.145 4.320 0.002 0.000 0.206 1213 K C 1.955 178.662 176.600 0.178 0.000 1.050 1213 K CA 1.075 57.415 56.287 0.088 0.000 0.935 1213 K CB -0.215 32.364 32.500 0.131 0.000 0.715 1213 K HN 0.204 nan 8.250 nan 0.000 0.439 1214 L N 1.797 123.084 121.223 0.107 0.000 2.131 1214 L HA -0.131 4.210 4.340 0.002 0.000 0.210 1214 L C 1.675 178.612 176.870 0.111 0.000 1.092 1214 L CA 1.771 56.662 54.840 0.085 0.000 0.759 1214 L CB -0.262 41.708 42.059 -0.149 0.000 0.903 1214 L HN 0.109 nan 8.230 nan 0.000 0.435 1215 K N -0.654 119.769 120.400 0.038 0.000 2.281 1215 K HA -0.200 4.122 4.320 0.002 0.000 0.203 1215 K C 1.809 178.401 176.600 -0.014 0.000 1.046 1215 K CA 1.336 57.629 56.287 0.010 0.000 0.938 1215 K CB -0.000 32.492 32.500 -0.012 0.000 0.737 1215 K HN 0.365 nan 8.250 nan 0.000 0.458 1216 E N -0.430 119.732 120.200 -0.064 0.000 2.216 1216 E HA -0.063 4.288 4.350 0.002 0.000 0.192 1216 E C 0.973 177.401 176.600 -0.287 0.000 0.988 1216 E CA 0.831 57.095 56.400 -0.226 0.000 0.834 1216 E CB 0.086 29.559 29.700 -0.379 0.000 0.772 1216 E HN 0.230 nan 8.360 nan 0.000 0.479 1217 F N -0.324 119.648 119.950 0.036 0.000 2.789 1217 F HA 0.056 4.585 4.527 0.002 0.000 0.300 1217 F C 1.908 177.761 175.800 0.087 0.000 1.132 1217 F CA 0.436 58.492 58.000 0.093 0.000 1.404 1217 F CB 0.194 39.279 39.000 0.143 0.000 1.114 1217 F HN -0.034 nan 8.300 nan 0.000 0.584 1218 S N -2.350 113.454 115.700 0.174 0.000 2.575 1218 S HA 0.190 4.661 4.470 0.002 0.000 0.215 1218 S C 0.746 175.392 174.600 0.077 0.000 0.966 1218 S CA -0.265 58.010 58.200 0.123 0.000 0.911 1218 S CB -0.214 63.036 63.200 0.084 0.000 0.780 1218 S HN 0.025 nan 8.310 nan 0.000 0.514 1219 S N 0.000 115.729 115.700 0.049 0.000 2.498 1219 S HA 0.000 4.471 4.470 0.002 0.000 0.327 1219 S CA 0.000 58.212 58.200 0.021 0.000 1.107 1219 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 1219 S HN 0.000 nan 8.310 nan 0.000 0.517