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 1ifx_1_B DATA FIRST_RESID 1001 DATA SEQUENCE SMQEKIMREL HVKPSIDPKQ EIEDRVNFLK QYVKKTGAKG FVLGISGGQD DATA SEQUENCE STLAGRLAQL AVESIREEGG DAQFIAVRLP HGXXXXXDDA QLALKFIKPD DATA SEQUENCE KSWKFDIKST VSAFSDQYQQ ETGDQLTDFN KGNVKARTRM IAQYAIGGQE DATA SEQUENCE GLLVLGTDHA AEAVTGFFTK YGDGGADLLP LTGLTKRQGR TLLKELGAPE DATA SEQUENCE RLYLXXXXXX XXXXXXXXXX XXXXXISYDE IDDYLEGKEV SAKVSEALEK DATA SEQUENCE RYSMTEHKRQ VPASMFDDWW K 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 0.000 174.579 174.600 -0.035 0.000 1.055 1001 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 1001 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 1002 M N 3.235 122.825 119.600 -0.018 0.000 2.288 1002 M HA -0.011 4.469 4.480 0.000 0.000 0.266 1002 M C 2.019 178.291 176.300 -0.048 0.000 1.072 1002 M CA 1.477 56.771 55.300 -0.010 0.000 1.132 1002 M CB -1.068 31.552 32.600 0.034 0.000 1.386 1002 M HN 0.942 nan 8.290 nan 0.000 0.432 1003 Q N 0.327 120.069 119.800 -0.097 0.000 2.084 1003 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 1003 Q C 1.623 177.448 176.000 -0.292 0.000 0.978 1003 Q CA 1.678 57.268 55.803 -0.354 0.000 0.844 1003 Q CB 0.068 28.478 28.738 -0.546 0.000 0.898 1003 Q HN 0.525 nan 8.270 nan 0.000 0.426 1004 E N 0.233 120.323 120.200 -0.183 0.000 2.106 1004 E HA -0.192 4.158 4.350 0.000 0.000 0.192 1004 E C 1.928 178.462 176.600 -0.111 0.000 0.984 1004 E CA 1.040 57.358 56.400 -0.137 0.000 0.806 1004 E CB 0.002 29.646 29.700 -0.093 0.000 0.750 1004 E HN 0.266 nan 8.360 nan 0.000 0.458 1005 K N 1.077 121.420 120.400 -0.095 0.000 2.062 1005 K HA -0.114 4.206 4.320 0.000 0.000 0.205 1005 K C 2.088 178.624 176.600 -0.107 0.000 1.051 1005 K CA 0.886 57.129 56.287 -0.074 0.000 0.941 1005 K CB -0.014 32.461 32.500 -0.041 0.000 0.719 1005 K HN 0.052 nan 8.250 nan 0.000 0.440 1006 I N 1.203 121.674 120.570 -0.166 0.000 2.179 1006 I HA -0.296 3.875 4.170 0.000 0.000 0.242 1006 I C 2.754 178.776 176.117 -0.158 0.000 1.088 1006 I CA 1.288 62.434 61.300 -0.256 0.000 1.357 1006 I CB -0.197 37.584 38.000 -0.364 0.000 1.051 1006 I HN 0.345 nan 8.210 nan 0.000 0.409 1007 M N 0.673 120.185 119.600 -0.146 0.000 2.106 1007 M HA -0.281 4.199 4.480 0.000 0.000 0.259 1007 M C 2.550 178.787 176.300 -0.105 0.000 1.068 1007 M CA 1.836 57.067 55.300 -0.116 0.000 1.100 1007 M CB -0.274 32.239 32.600 -0.144 0.000 1.351 1007 M HN 0.096 nan 8.290 nan 0.000 0.404 1008 R N 0.477 120.911 120.500 -0.110 0.000 2.062 1008 R HA -0.178 4.162 4.340 0.000 0.000 0.231 1008 R C 1.732 177.905 176.300 -0.211 0.000 1.136 1008 R CA 2.330 58.365 56.100 -0.109 0.000 0.948 1008 R CB -0.777 29.479 30.300 -0.074 0.000 0.845 1008 R HN 0.551 nan 8.270 nan 0.000 0.430 1009 E N 0.390 120.479 120.200 -0.184 0.000 2.118 1009 E HA -0.145 4.205 4.350 0.000 0.000 0.195 1009 E C 1.878 178.244 176.600 -0.390 0.000 0.992 1009 E CA 1.397 57.661 56.400 -0.227 0.000 0.804 1009 E CB -0.038 29.643 29.700 -0.032 0.000 0.741 1009 E HN 0.382 nan 8.360 nan 0.000 0.458 1010 L N -0.577 120.505 121.223 -0.235 0.000 2.591 1010 L HA 0.103 4.443 4.340 0.000 0.000 0.228 1010 L C -0.326 176.487 176.870 -0.096 0.000 1.133 1010 L CA 0.093 54.854 54.840 -0.133 0.000 0.880 1010 L CB -0.436 41.638 42.059 0.025 0.000 1.033 1010 L HN 0.270 nan 8.230 nan 0.000 0.450 1011 H N -2.106 116.965 119.070 0.001 0.000 2.882 1011 H HA -0.101 4.456 4.556 0.000 0.000 0.314 1011 H C -0.388 174.931 175.328 -0.015 0.000 1.270 1011 H CA -0.185 55.853 56.048 -0.016 0.000 1.165 1011 H CB -2.027 27.715 29.762 -0.034 0.000 1.436 1011 H HN 0.054 nan 8.280 nan 0.000 0.431 1012 V N 0.664 120.606 119.914 0.048 0.000 2.481 1012 V HA 0.246 4.366 4.120 0.000 0.000 0.286 1012 V C 0.805 176.906 176.094 0.013 0.000 1.042 1012 V CA -0.432 61.888 62.300 0.032 0.000 0.928 1012 V CB 1.871 33.704 31.823 0.018 0.000 0.986 1012 V HN 0.244 nan 8.190 nan 0.000 0.462 1013 K N 5.600 126.005 120.400 0.008 0.000 2.118 1013 K HA 0.422 4.742 4.320 0.000 0.000 0.254 1013 K C -1.660 174.932 176.600 -0.012 0.000 0.961 1013 K CA -1.711 54.573 56.287 -0.004 0.000 0.876 1013 K CB 1.881 34.377 32.500 -0.006 0.000 1.077 1013 K HN 0.366 nan 8.250 nan 0.000 0.440 1014 P HA -0.056 nan 4.420 nan 0.000 0.222 1014 P C -0.043 177.246 177.300 -0.018 0.000 1.153 1014 P CA 0.754 63.840 63.100 -0.023 0.000 0.798 1014 P CB 0.566 32.250 31.700 -0.027 0.000 0.796 1015 S N -0.559 115.130 115.700 -0.017 0.000 2.541 1015 S HA 0.676 5.147 4.470 0.000 0.000 0.271 1015 S C -0.741 173.848 174.600 -0.018 0.000 1.133 1015 S CA -0.795 57.394 58.200 -0.018 0.000 0.876 1015 S CB 0.744 63.934 63.200 -0.017 0.000 1.105 1015 S HN 0.058 nan 8.310 nan 0.000 0.470 1016 I N 0.279 120.836 120.570 -0.022 0.000 3.042 1016 I HA 0.727 4.897 4.170 0.000 0.000 0.310 1016 I C -1.515 174.586 176.117 -0.025 0.000 1.117 1016 I CA -0.846 60.440 61.300 -0.024 0.000 1.003 1016 I CB 2.223 40.206 38.000 -0.029 0.000 1.228 1016 I HN 0.464 nan 8.210 nan 0.000 0.443 1017 D N 5.011 125.396 120.400 -0.025 0.000 2.441 1017 D HA 0.382 5.022 4.640 0.000 0.000 0.231 1017 D C -1.783 174.500 176.300 -0.028 0.000 1.073 1017 D CA -2.527 51.458 54.000 -0.024 0.000 0.850 1017 D CB 1.896 42.685 40.800 -0.019 0.000 1.062 1017 D HN 0.335 nan 8.370 nan 0.000 0.524 1018 P HA -0.210 nan 4.420 nan 0.000 0.216 1018 P C 1.303 178.583 177.300 -0.034 0.000 1.150 1018 P CA 0.804 63.879 63.100 -0.042 0.000 0.843 1018 P CB 0.531 32.198 31.700 -0.055 0.000 0.787 1019 K N -0.012 120.372 120.400 -0.027 0.000 2.057 1019 K HA -0.175 4.145 4.320 0.000 0.000 0.207 1019 K C 2.248 178.838 176.600 -0.017 0.000 1.049 1019 K CA 1.486 57.761 56.287 -0.019 0.000 0.931 1019 K CB -0.517 31.974 32.500 -0.015 0.000 0.714 1019 K HN 0.006 nan 8.250 nan 0.000 0.440 1020 Q N 0.858 120.648 119.800 -0.017 0.000 2.230 1020 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 1020 Q C 1.611 177.601 176.000 -0.016 0.000 0.963 1020 Q CA 1.243 57.037 55.803 -0.014 0.000 0.866 1020 Q CB 0.161 28.891 28.738 -0.014 0.000 0.931 1020 Q HN 0.217 nan 8.270 nan 0.000 0.452 1021 E N -0.131 120.056 120.200 -0.022 0.000 2.072 1021 E HA -0.095 4.255 4.350 0.000 0.000 0.190 1021 E C 2.035 178.622 176.600 -0.023 0.000 0.982 1021 E CA 0.864 57.249 56.400 -0.026 0.000 0.803 1021 E CB -0.141 29.539 29.700 -0.034 0.000 0.755 1021 E HN 0.450 nan 8.360 nan 0.000 0.453 1022 I N 1.431 121.987 120.570 -0.023 0.000 2.127 1022 I HA -0.265 3.905 4.170 0.000 0.000 0.241 1022 I C 2.546 178.655 176.117 -0.014 0.000 1.075 1022 I CA 1.175 62.462 61.300 -0.022 0.000 1.334 1022 I CB -0.268 37.721 38.000 -0.019 0.000 1.040 1022 I HN 0.028 nan 8.210 nan 0.000 0.405 1023 E N 0.884 121.079 120.200 -0.009 0.000 2.038 1023 E HA -0.243 4.108 4.350 0.000 0.000 0.195 1023 E C 1.831 178.437 176.600 0.009 0.000 1.000 1023 E CA 1.574 57.972 56.400 -0.002 0.000 0.803 1023 E CB -0.325 29.374 29.700 -0.002 0.000 0.750 1023 E HN 0.457 nan 8.360 nan 0.000 0.448 1024 D N 0.058 120.462 120.400 0.008 0.000 2.149 1024 D HA -0.156 4.485 4.640 0.000 0.000 0.198 1024 D C 2.089 178.420 176.300 0.052 0.000 0.990 1024 D CA 1.028 55.040 54.000 0.019 0.000 0.839 1024 D CB -0.179 40.619 40.800 -0.004 0.000 0.948 1024 D HN 0.192 nan 8.370 nan 0.000 0.460 1025 R N 0.178 120.701 120.500 0.039 0.000 2.093 1025 R HA 0.037 4.377 4.340 0.000 0.000 0.224 1025 R C 2.459 178.805 176.300 0.076 0.000 1.101 1025 R CA 0.346 56.492 56.100 0.077 0.000 0.979 1025 R CB -0.321 29.990 30.300 0.019 0.000 0.877 1025 R HN 0.046 nan 8.270 nan 0.000 0.441 1026 V N 2.257 122.181 119.914 0.016 0.000 2.295 1026 V HA -0.248 3.872 4.120 0.000 0.000 0.246 1026 V C 1.730 177.834 176.094 0.016 0.000 1.049 1026 V CA 1.772 64.064 62.300 -0.014 0.000 1.024 1026 V CB -0.543 31.266 31.823 -0.023 0.000 0.648 1026 V HN 0.318 nan 8.190 nan 0.000 0.447 1027 N N -0.106 118.620 118.700 0.043 0.000 2.149 1027 N HA -0.190 4.550 4.740 0.000 0.000 0.188 1027 N C 1.656 177.226 175.510 0.100 0.000 1.019 1027 N CA 1.625 54.709 53.050 0.058 0.000 0.857 1027 N CB -0.518 38.002 38.487 0.055 0.000 0.997 1027 N HN 0.572 nan 8.380 nan 0.000 0.426 1028 F N 1.709 121.662 119.950 0.006 0.000 2.134 1028 F HA -0.036 4.492 4.527 0.000 0.000 0.299 1028 F C 1.969 177.814 175.800 0.075 0.000 1.097 1028 F CA 1.038 59.053 58.000 0.026 0.000 1.264 1028 F CB -0.515 38.475 39.000 -0.017 0.000 1.001 1028 F HN -0.072 nan 8.300 nan 0.000 0.479 1029 L N 0.198 121.227 121.223 -0.324 0.000 2.017 1029 L HA -0.210 4.130 4.340 0.000 0.000 0.208 1029 L C 2.543 179.421 176.870 0.013 0.000 1.073 1029 L CA 1.628 56.284 54.840 -0.307 0.000 0.745 1029 L CB -0.849 41.049 42.059 -0.270 0.000 0.894 1029 L HN 0.083 nan 8.230 nan 0.000 0.432 1030 K N -0.033 120.381 120.400 0.023 0.000 2.001 1030 K HA -0.293 4.027 4.320 0.000 0.000 0.214 1030 K C 2.170 178.771 176.600 0.000 0.000 1.050 1030 K CA 1.896 58.201 56.287 0.029 0.000 0.934 1030 K CB -0.285 32.224 32.500 0.015 0.000 0.718 1030 K HN 0.249 nan 8.250 nan 0.000 0.443 1031 Q N -0.187 119.612 119.800 -0.001 0.000 2.112 1031 Q HA -0.249 4.091 4.340 0.000 0.000 0.206 1031 Q C 2.038 178.029 176.000 -0.015 0.000 0.987 1031 Q CA 1.782 57.589 55.803 0.006 0.000 0.858 1031 Q CB -0.162 28.613 28.738 0.062 0.000 0.905 1031 Q HN 0.374 nan 8.270 nan 0.000 0.420 1032 Y N -0.648 119.554 120.300 -0.163 0.000 2.200 1032 Y HA -0.168 4.382 4.550 0.000 0.000 0.290 1032 Y C 2.046 177.885 175.900 -0.101 0.000 1.137 1032 Y CA 1.264 59.273 58.100 -0.152 0.000 1.163 1032 Y CB -0.049 38.206 38.460 -0.341 0.000 0.988 1032 Y HN -0.019 nan 8.280 nan 0.000 0.518 1033 V N 0.606 120.539 119.914 0.032 0.000 2.515 1033 V HA -0.243 3.877 4.120 0.000 0.000 0.250 1033 V C 2.028 178.047 176.094 -0.124 0.000 1.058 1033 V CA 1.904 64.161 62.300 -0.071 0.000 1.064 1033 V CB -0.298 31.405 31.823 -0.199 0.000 0.675 1033 V HN 0.382 nan 8.190 nan 0.000 0.461 1034 K N -0.570 119.769 120.400 -0.102 0.000 2.155 1034 K HA -0.144 4.176 4.320 0.000 0.000 0.203 1034 K C 2.194 178.725 176.600 -0.115 0.000 1.052 1034 K CA 0.947 57.176 56.287 -0.095 0.000 0.948 1034 K CB -0.144 32.317 32.500 -0.066 0.000 0.728 1034 K HN 0.247 nan 8.250 nan 0.000 0.448 1035 K N 0.467 120.773 120.400 -0.157 0.000 2.057 1035 K HA -0.090 4.231 4.320 0.000 0.000 0.207 1035 K C 2.153 178.631 176.600 -0.202 0.000 1.049 1035 K CA 1.891 58.066 56.287 -0.187 0.000 0.931 1035 K CB -0.631 31.711 32.500 -0.263 0.000 0.714 1035 K HN 0.336 nan 8.250 nan 0.000 0.440 1036 T N -3.981 110.422 114.554 -0.252 0.000 3.067 1036 T HA 0.165 4.516 4.350 0.000 0.000 0.257 1036 T C 1.448 176.078 174.700 -0.117 0.000 1.105 1036 T CA 0.576 62.561 62.100 -0.192 0.000 1.104 1036 T CB 0.071 68.817 68.868 -0.203 0.000 0.925 1036 T HN 0.282 nan 8.240 nan 0.000 0.498 1037 G N 1.422 110.154 108.800 -0.114 0.000 2.143 1037 G HA2 -0.038 3.923 3.960 0.000 0.000 0.249 1037 G HA3 -0.038 3.923 3.960 0.000 0.000 0.249 1037 G C 0.301 175.145 174.900 -0.093 0.000 0.981 1037 G CA 0.012 45.057 45.100 -0.091 0.000 0.665 1037 G HN 1.144 nan 8.290 nan 0.000 0.528 1038 A N -0.441 122.314 122.820 -0.109 0.000 2.346 1038 A HA 0.683 5.003 4.320 0.000 0.000 0.252 1038 A C 1.413 178.898 177.584 -0.165 0.000 1.089 1038 A CA 0.545 52.510 52.037 -0.120 0.000 0.797 1038 A CB 0.405 19.335 19.000 -0.116 0.000 1.047 1038 A HN 0.110 nan 8.150 nan 0.000 0.494 1039 K N 0.133 120.436 120.400 -0.161 0.000 2.459 1039 K HA 0.206 4.526 4.320 0.000 0.000 0.193 1039 K C 0.946 177.401 176.600 -0.242 0.000 1.030 1039 K CA 1.049 57.236 56.287 -0.167 0.000 1.026 1039 K CB -0.098 32.330 32.500 -0.120 0.000 0.809 1039 K HN 1.088 nan 8.250 nan 0.000 0.504 1040 G N -0.330 108.241 108.800 -0.383 0.000 2.403 1040 G HA2 0.173 4.133 3.960 0.000 0.000 0.223 1040 G HA3 0.173 4.133 3.960 0.000 0.000 0.223 1040 G C -1.491 172.970 174.900 -0.733 0.000 1.287 1040 G CA -0.979 43.755 45.100 -0.610 0.000 0.982 1040 G HN 0.016 nan 8.290 nan 0.000 0.471 1041 F N -1.101 118.872 119.950 0.037 0.000 2.629 1041 F HA 0.817 5.344 4.527 0.000 0.000 0.316 1041 F C -0.103 175.755 175.800 0.097 0.000 1.081 1041 F CA -1.130 56.904 58.000 0.057 0.000 0.954 1041 F CB 2.383 41.424 39.000 0.067 0.000 1.337 1041 F HN 0.513 nan 8.300 nan 0.000 0.474 1042 V N 2.908 122.966 119.914 0.239 0.000 2.686 1042 V HA 0.826 4.947 4.120 0.000 0.000 0.306 1042 V C -2.039 174.115 176.094 0.099 0.000 1.065 1042 V CA -0.549 61.773 62.300 0.036 0.000 0.894 1042 V CB 1.923 33.664 31.823 -0.137 0.000 1.004 1042 V HN 0.685 nan 8.190 nan 0.000 0.424 1043 L N 5.793 127.081 121.223 0.109 0.000 2.455 1043 L HA 0.925 5.265 4.340 0.000 0.000 0.264 1043 L C 0.136 177.044 176.870 0.064 0.000 0.968 1043 L CA 0.300 55.213 54.840 0.123 0.000 0.827 1043 L CB 2.150 44.358 42.059 0.249 0.000 1.317 1043 L HN 0.780 nan 8.230 nan 0.000 0.407 1044 G N 5.151 113.983 108.800 0.054 0.000 2.358 1044 G HA2 0.481 4.442 3.960 0.000 0.000 0.273 1044 G HA3 0.481 4.442 3.960 0.000 0.000 0.273 1044 G C -0.554 174.392 174.900 0.077 0.000 1.215 1044 G CA -0.291 44.844 45.100 0.059 0.000 0.910 1044 G HN 0.408 nan 8.290 nan 0.000 0.467 1045 I N 3.005 123.623 120.570 0.080 0.000 2.330 1045 I HA 0.174 4.344 4.170 0.000 0.000 0.289 1045 I C 1.250 177.416 176.117 0.083 0.000 1.001 1045 I CA -0.696 60.658 61.300 0.090 0.000 1.193 1045 I CB 1.236 39.291 38.000 0.093 0.000 1.345 1045 I HN 0.580 nan 8.210 nan 0.000 0.461 1046 S N 3.213 118.961 115.700 0.080 0.000 2.502 1046 S HA 0.292 4.762 4.470 0.000 0.000 0.215 1046 S C 1.274 175.915 174.600 0.068 0.000 1.009 1046 S CA 0.437 58.681 58.200 0.073 0.000 0.908 1046 S CB 0.791 64.034 63.200 0.072 0.000 0.801 1046 S HN 0.959 nan 8.310 nan 0.000 0.505 1047 G N 0.611 109.453 108.800 0.071 0.000 2.278 1047 G HA2 -0.053 3.908 3.960 0.000 0.000 0.210 1047 G HA3 -0.053 3.908 3.960 0.000 0.000 0.210 1047 G C 0.451 175.383 174.900 0.053 0.000 1.000 1047 G CA -0.258 44.879 45.100 0.061 0.000 0.635 1047 G HN 1.058 nan 8.290 nan 0.000 0.495 1048 G N -0.159 108.675 108.800 0.056 0.000 2.503 1048 G HA2 0.465 4.425 3.960 0.000 0.000 0.257 1048 G HA3 0.465 4.425 3.960 0.000 0.000 0.257 1048 G C 0.831 175.759 174.900 0.047 0.000 1.214 1048 G CA 0.957 46.086 45.100 0.048 0.000 0.839 1048 G HN 0.612 nan 8.290 nan 0.000 0.559 1049 Q N 0.458 120.275 119.800 0.029 0.000 2.142 1049 Q HA -0.265 4.075 4.340 0.000 0.000 0.213 1049 Q C 1.535 177.543 176.000 0.015 0.000 1.004 1049 Q CA 2.559 58.375 55.803 0.022 0.000 0.883 1049 Q CB -0.114 28.618 28.738 -0.009 0.000 0.939 1049 Q HN 0.659 nan 8.270 nan 0.000 0.413 1050 D N 0.025 120.432 120.400 0.011 0.000 2.078 1050 D HA -0.149 4.491 4.640 0.000 0.000 0.193 1050 D C 2.166 178.488 176.300 0.037 0.000 0.990 1050 D CA 1.981 55.990 54.000 0.017 0.000 0.827 1050 D CB -0.568 40.284 40.800 0.086 0.000 0.975 1050 D HN 0.474 nan 8.370 nan 0.000 0.451 1051 S N -0.311 115.424 115.700 0.059 0.000 2.447 1051 S HA -0.106 4.364 4.470 0.000 0.000 0.233 1051 S C 1.966 176.617 174.600 0.084 0.000 1.006 1051 S CA 1.329 59.569 58.200 0.067 0.000 0.957 1051 S CB -0.605 62.642 63.200 0.079 0.000 0.773 1051 S HN 0.136 nan 8.310 nan 0.000 0.507 1052 T N 2.646 117.257 114.554 0.095 0.000 2.770 1052 T HA 0.083 4.433 4.350 0.000 0.000 0.263 1052 T C 1.647 176.437 174.700 0.150 0.000 1.039 1052 T CA 1.207 63.397 62.100 0.150 0.000 1.142 1052 T CB -0.515 68.445 68.868 0.153 0.000 0.868 1052 T HN 0.293 nan 8.240 nan 0.000 0.435 1053 L N 1.681 122.956 121.223 0.086 0.000 1.994 1053 L HA 0.126 4.466 4.340 0.000 0.000 0.208 1053 L C 2.631 179.496 176.870 -0.008 0.000 1.071 1053 L CA 1.968 56.837 54.840 0.048 0.000 0.745 1053 L CB -1.220 40.831 42.059 -0.012 0.000 0.892 1053 L HN 0.224 nan 8.230 nan 0.000 0.431 1054 A N -0.697 122.106 122.820 -0.029 0.000 1.933 1054 A HA -0.065 4.255 4.320 0.000 0.000 0.218 1054 A C 2.309 179.790 177.584 -0.171 0.000 1.175 1054 A CA 1.573 53.553 52.037 -0.095 0.000 0.628 1054 A CB -1.513 17.446 19.000 -0.068 0.000 0.814 1054 A HN 0.546 nan 8.150 nan 0.000 0.444 1055 G N -0.684 108.072 108.800 -0.074 0.000 2.402 1055 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 1055 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 1055 G C 1.697 176.466 174.900 -0.217 0.000 1.162 1055 G CA 1.104 46.150 45.100 -0.090 0.000 0.777 1055 G HN 0.488 nan 8.290 nan 0.000 0.539 1056 R N 0.460 120.896 120.500 -0.107 0.000 2.096 1056 R HA 0.117 4.458 4.340 0.000 0.000 0.235 1056 R C 2.528 178.704 176.300 -0.206 0.000 1.127 1056 R CA 1.015 57.012 56.100 -0.172 0.000 0.968 1056 R CB -0.804 29.424 30.300 -0.120 0.000 0.861 1056 R HN 0.406 nan 8.270 nan 0.000 0.440 1057 L N -0.418 120.687 121.223 -0.197 0.000 2.083 1057 L HA -0.079 4.261 4.340 0.000 0.000 0.209 1057 L C 2.393 179.076 176.870 -0.312 0.000 1.083 1057 L CA 1.347 56.065 54.840 -0.205 0.000 0.752 1057 L CB -0.567 41.390 42.059 -0.170 0.000 0.899 1057 L HN 0.287 nan 8.230 nan 0.000 0.433 1058 A N -0.675 121.829 122.820 -0.527 0.000 1.968 1058 A HA -0.218 4.102 4.320 0.000 0.000 0.217 1058 A C 2.211 179.475 177.584 -0.533 0.000 1.169 1058 A CA 1.379 52.976 52.037 -0.733 0.000 0.638 1058 A CB -0.341 17.877 19.000 -1.303 0.000 0.812 1058 A HN 0.356 nan 8.150 nan 0.000 0.446 1059 Q N 0.066 119.574 119.800 -0.488 0.000 2.083 1059 Q HA 0.008 4.348 4.340 0.000 0.000 0.198 1059 Q C 1.795 177.744 176.000 -0.086 0.000 0.969 1059 Q CA 1.486 57.204 55.803 -0.142 0.000 0.838 1059 Q CB -0.512 28.213 28.738 -0.023 0.000 0.900 1059 Q HN 0.637 nan 8.270 nan 0.000 0.436 1060 L N -0.355 120.794 121.223 -0.123 0.000 2.093 1060 L HA -0.108 4.232 4.340 0.000 0.000 0.208 1060 L C 2.317 179.158 176.870 -0.047 0.000 1.085 1060 L CA 1.034 55.828 54.840 -0.077 0.000 0.755 1060 L CB -0.644 41.365 42.059 -0.082 0.000 0.904 1060 L HN 0.279 nan 8.230 nan 0.000 0.435 1061 A N -0.707 122.081 122.820 -0.053 0.000 1.898 1061 A HA -0.133 4.187 4.320 0.000 0.000 0.216 1061 A C 2.354 179.968 177.584 0.050 0.000 1.181 1061 A CA 1.508 53.549 52.037 0.008 0.000 0.620 1061 A CB -0.734 18.283 19.000 0.028 0.000 0.819 1061 A HN 0.170 nan 8.150 nan 0.000 0.442 1062 V N 0.182 120.138 119.914 0.070 0.000 2.427 1062 V HA -0.222 3.898 4.120 0.000 0.000 0.248 1062 V C 2.390 178.495 176.094 0.019 0.000 1.051 1062 V CA 2.236 64.570 62.300 0.057 0.000 1.048 1062 V CB -0.596 31.293 31.823 0.109 0.000 0.666 1062 V HN 0.654 nan 8.190 nan 0.000 0.456 1063 E N -0.727 119.481 120.200 0.014 0.000 2.106 1063 E HA -0.181 4.169 4.350 0.000 0.000 0.192 1063 E C 2.389 178.987 176.600 -0.003 0.000 0.984 1063 E CA 1.367 57.769 56.400 0.003 0.000 0.806 1063 E CB -0.209 29.488 29.700 -0.004 0.000 0.750 1063 E HN 0.464 nan 8.360 nan 0.000 0.458 1064 S N 0.522 116.220 115.700 -0.004 0.000 2.383 1064 S HA -0.086 4.384 4.470 0.000 0.000 0.227 1064 S C 1.964 176.559 174.600 -0.007 0.000 1.026 1064 S CA 0.635 58.831 58.200 -0.006 0.000 0.981 1064 S CB -0.085 63.112 63.200 -0.005 0.000 0.818 1064 S HN 0.163 nan 8.310 nan 0.000 0.472 1065 I N 0.922 121.487 120.570 -0.009 0.000 2.252 1065 I HA -0.148 4.022 4.170 0.000 0.000 0.245 1065 I C 2.638 178.743 176.117 -0.020 0.000 1.102 1065 I CA 1.076 62.364 61.300 -0.018 0.000 1.385 1065 I CB -0.268 37.714 38.000 -0.030 0.000 1.064 1065 I HN 0.213 nan 8.210 nan 0.000 0.414 1066 R N 0.383 120.873 120.500 -0.016 0.000 2.148 1066 R HA -0.175 4.165 4.340 0.000 0.000 0.227 1066 R C 2.101 178.394 176.300 -0.012 0.000 1.103 1066 R CA 1.055 57.145 56.100 -0.015 0.000 0.983 1066 R CB -0.259 30.034 30.300 -0.011 0.000 0.874 1066 R HN 0.431 nan 8.270 nan 0.000 0.451 1067 E N 1.294 121.488 120.200 -0.010 0.000 2.204 1067 E HA -0.164 4.187 4.350 0.000 0.000 0.194 1067 E C 0.819 177.413 176.600 -0.009 0.000 0.989 1067 E CA 0.881 57.276 56.400 -0.008 0.000 0.824 1067 E CB 0.257 29.953 29.700 -0.007 0.000 0.756 1067 E HN 0.399 nan 8.360 nan 0.000 0.477 1068 E N -1.043 119.150 120.200 -0.011 0.000 2.489 1068 E HA 0.094 4.444 4.350 0.000 0.000 0.193 1068 E C 0.780 177.372 176.600 -0.014 0.000 1.057 1068 E CA 0.334 56.727 56.400 -0.012 0.000 0.866 1068 E CB 0.703 30.395 29.700 -0.014 0.000 0.916 1068 E HN 0.394 nan 8.360 nan 0.000 0.500 1069 G N 1.056 109.847 108.800 -0.015 0.000 2.144 1069 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 1069 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 1069 G C 0.390 175.278 174.900 -0.021 0.000 0.988 1069 G CA -0.304 44.786 45.100 -0.016 0.000 0.659 1069 G HN 0.478 nan 8.290 nan 0.000 0.522 1070 G N -0.760 108.024 108.800 -0.025 0.000 2.552 1070 G HA2 0.562 4.522 3.960 0.000 0.000 0.318 1070 G HA3 0.562 4.522 3.960 0.000 0.000 0.318 1070 G C -0.972 173.906 174.900 -0.037 0.000 1.240 1070 G CA 0.175 45.255 45.100 -0.034 0.000 1.002 1070 G HN 0.373 nan 8.290 nan 0.000 0.493 1071 D N -0.769 119.602 120.400 -0.047 0.000 2.414 1071 D HA 0.596 5.236 4.640 0.000 0.000 0.232 1071 D C -0.172 176.083 176.300 -0.076 0.000 1.070 1071 D CA -0.141 53.828 54.000 -0.052 0.000 0.839 1071 D CB 1.122 41.893 40.800 -0.048 0.000 1.079 1071 D HN 0.569 nan 8.370 nan 0.000 0.521 1072 A N 3.669 126.445 122.820 -0.074 0.000 2.574 1072 A HA 0.675 4.995 4.320 0.000 0.000 0.297 1072 A C -1.397 176.147 177.584 -0.067 0.000 1.062 1072 A CA -0.873 51.099 52.037 -0.108 0.000 0.686 1072 A CB 1.686 20.612 19.000 -0.123 0.000 1.285 1072 A HN 0.592 nan 8.150 nan 0.000 0.403 1073 Q N 0.605 120.359 119.800 -0.076 0.000 2.416 1073 Q HA 0.770 5.110 4.340 0.000 0.000 0.281 1073 Q C -2.080 173.959 176.000 0.066 0.000 1.067 1073 Q CA -0.711 55.083 55.803 -0.015 0.000 0.809 1073 Q CB 2.096 30.801 28.738 -0.055 0.000 1.418 1073 Q HN 0.920 nan 8.270 nan 0.000 0.411 1074 F N 3.008 122.922 119.950 -0.059 0.000 2.477 1074 F HA 0.589 5.117 4.527 0.000 0.000 0.335 1074 F C -1.607 174.134 175.800 -0.099 0.000 1.130 1074 F CA -1.423 56.565 58.000 -0.021 0.000 0.948 1074 F CB 1.153 40.184 39.000 0.051 0.000 1.154 1074 F HN 0.584 nan 8.300 nan 0.000 0.439 1075 I N 6.364 126.523 120.570 -0.685 0.000 2.330 1075 I HA 0.492 4.662 4.170 0.000 0.000 0.289 1075 I C -0.260 175.278 176.117 -0.965 0.000 1.001 1075 I CA -0.846 59.957 61.300 -0.828 0.000 1.193 1075 I CB 1.344 38.875 38.000 -0.782 0.000 1.345 1075 I HN 0.771 nan 8.210 nan 0.000 0.461 1076 A N 7.359 129.645 122.820 -0.891 0.000 2.260 1076 A HA 0.730 5.050 4.320 0.000 0.000 0.314 1076 A C -0.314 177.152 177.584 -0.197 0.000 1.257 1076 A CA -0.459 51.269 52.037 -0.515 0.000 0.871 1076 A CB 0.747 19.516 19.000 -0.384 0.000 1.166 1076 A HN 0.515 nan 8.150 nan 0.000 0.522 1077 V N 1.053 120.925 119.914 -0.071 0.000 2.628 1077 V HA 0.652 4.773 4.120 0.000 0.000 0.306 1077 V C 0.045 176.192 176.094 0.088 0.000 1.045 1077 V CA -1.227 61.112 62.300 0.065 0.000 0.905 1077 V CB 1.524 33.410 31.823 0.106 0.000 0.997 1077 V HN 0.844 nan 8.190 nan 0.000 0.436 1078 R N 2.739 123.310 120.500 0.119 0.000 2.368 1078 R HA 0.627 4.967 4.340 0.000 0.000 0.302 1078 R C -0.958 175.424 176.300 0.136 0.000 1.002 1078 R CA -0.642 55.523 56.100 0.107 0.000 0.929 1078 R CB 1.395 31.749 30.300 0.090 0.000 1.073 1078 R HN 0.837 nan 8.270 nan 0.000 0.464 1079 L N 6.241 127.541 121.223 0.128 0.000 2.679 1079 L HA 0.322 4.662 4.340 0.000 0.000 0.238 1079 L C -1.950 175.004 176.870 0.141 0.000 1.330 1079 L CA -1.479 53.457 54.840 0.160 0.000 0.935 1079 L CB 1.392 43.543 42.059 0.154 0.000 1.243 1079 L HN 0.273 nan 8.230 nan 0.000 0.484 1080 P HA 0.022 nan 4.420 nan 0.000 0.274 1080 P C -0.885 176.491 177.300 0.128 0.000 1.237 1080 P CA -0.121 63.043 63.100 0.106 0.000 0.793 1080 P CB 1.030 32.770 31.700 0.067 0.000 0.977 1081 H N 0.374 119.467 119.070 0.037 0.000 2.486 1081 H HA 0.495 5.051 4.556 0.000 0.000 0.239 1081 H C 0.578 175.916 175.328 0.016 0.000 1.480 1081 H CA 0.589 56.654 56.048 0.030 0.000 1.324 1081 H CB -0.876 28.904 29.762 0.030 0.000 1.486 1081 H HN 0.851 nan 8.280 nan 0.000 0.544 1089 D N 1.971 122.387 120.400 0.026 0.000 2.178 1089 D HA 0.044 4.684 4.640 0.000 0.000 0.202 1089 D C 2.003 178.330 176.300 0.046 0.000 0.974 1089 D CA 1.256 55.272 54.000 0.026 0.000 0.841 1089 D CB -0.088 40.723 40.800 0.018 0.000 0.953 1089 D HN 0.282 nan 8.370 nan 0.000 0.478 1090 A N 0.525 123.376 122.820 0.051 0.000 1.930 1090 A HA -0.174 4.146 4.320 0.000 0.000 0.217 1090 A C 2.062 179.687 177.584 0.068 0.000 1.175 1090 A CA 1.097 53.172 52.037 0.064 0.000 0.627 1090 A CB -0.261 18.776 19.000 0.061 0.000 0.815 1090 A HN 0.080 nan 8.150 nan 0.000 0.443 1091 Q N -0.642 119.192 119.800 0.057 0.000 2.123 1091 Q HA 0.009 4.350 4.340 0.000 0.000 0.199 1091 Q C 2.139 178.179 176.000 0.067 0.000 0.966 1091 Q CA 0.745 56.582 55.803 0.057 0.000 0.845 1091 Q CB -0.356 28.408 28.738 0.043 0.000 0.907 1091 Q HN 0.692 nan 8.270 nan 0.000 0.439 1092 L N 0.265 121.525 121.223 0.062 0.000 2.093 1092 L HA -0.131 4.209 4.340 0.000 0.000 0.208 1092 L C 2.134 179.075 176.870 0.119 0.000 1.085 1092 L CA 1.179 56.061 54.840 0.069 0.000 0.755 1092 L CB -0.373 41.708 42.059 0.036 0.000 0.904 1092 L HN 0.121 nan 8.230 nan 0.000 0.435 1093 A N -0.126 122.768 122.820 0.122 0.000 1.930 1093 A HA -0.175 4.145 4.320 0.000 0.000 0.217 1093 A C 2.130 179.833 177.584 0.198 0.000 1.175 1093 A CA 1.204 53.353 52.037 0.188 0.000 0.627 1093 A CB -0.534 18.555 19.000 0.148 0.000 0.815 1093 A HN 0.455 nan 8.150 nan 0.000 0.443 1094 L N -0.865 120.437 121.223 0.131 0.000 2.093 1094 L HA -0.153 4.188 4.340 0.000 0.000 0.208 1094 L C 2.514 179.439 176.870 0.093 0.000 1.085 1094 L CA 1.418 56.318 54.840 0.100 0.000 0.755 1094 L CB -0.361 41.741 42.059 0.073 0.000 0.904 1094 L HN 0.331 nan 8.230 nan 0.000 0.435 1095 K N -0.641 119.825 120.400 0.110 0.000 2.148 1095 K HA -0.186 4.134 4.320 0.000 0.000 0.204 1095 K C 2.014 178.697 176.600 0.138 0.000 1.050 1095 K CA 1.376 57.724 56.287 0.103 0.000 0.942 1095 K CB -0.123 32.438 32.500 0.102 0.000 0.724 1095 K HN 0.139 nan 8.250 nan 0.000 0.446 1096 F N 1.412 121.387 119.950 0.042 0.000 2.118 1096 F HA -0.016 4.511 4.527 0.000 0.000 0.293 1096 F C 1.766 177.597 175.800 0.052 0.000 1.102 1096 F CA 0.947 58.974 58.000 0.044 0.000 1.247 1096 F CB -0.235 38.792 39.000 0.045 0.000 1.017 1096 F HN -0.170 nan 8.300 nan 0.000 0.475 1097 I N 0.491 120.907 120.570 -0.256 0.000 2.179 1097 I HA -0.272 3.898 4.170 0.000 0.000 0.242 1097 I C 0.819 176.840 176.117 -0.159 0.000 1.088 1097 I CA 1.500 62.624 61.300 -0.294 0.000 1.357 1097 I CB -0.558 37.447 38.000 0.008 0.000 1.051 1097 I HN 0.080 nan 8.210 nan 0.000 0.409 1098 K N 0.023 120.396 120.400 -0.045 0.000 3.372 1098 K HA -0.125 4.195 4.320 0.000 0.000 0.272 1098 K C -2.275 174.348 176.600 0.038 0.000 1.037 1098 K CA -0.218 56.064 56.287 -0.009 0.000 0.777 1098 K CB -1.635 30.841 32.500 -0.040 0.000 1.347 1098 K HN 0.317 nan 8.250 nan 0.000 0.460 1099 P HA -0.025 nan 4.420 nan 0.000 0.270 1099 P C 0.176 177.488 177.300 0.019 0.000 1.223 1099 P CA -0.022 63.132 63.100 0.091 0.000 0.785 1099 P CB 0.640 32.271 31.700 -0.115 0.000 0.923 1100 D N 0.689 121.103 120.400 0.022 0.000 2.117 1100 D HA -0.074 4.566 4.640 0.000 0.000 0.197 1100 D C 0.456 176.736 176.300 -0.034 0.000 0.987 1100 D CA 1.738 55.739 54.000 0.001 0.000 0.829 1100 D CB 0.213 41.018 40.800 0.008 0.000 0.961 1100 D HN 0.477 nan 8.370 nan 0.000 0.460 1101 K N -0.298 120.031 120.400 -0.117 0.000 2.426 1101 K HA 0.526 4.846 4.320 0.000 0.000 0.251 1101 K C -1.010 175.524 176.600 -0.111 0.000 0.941 1101 K CA -0.559 55.682 56.287 -0.077 0.000 0.808 1101 K CB 2.683 35.101 32.500 -0.136 0.000 1.265 1101 K HN -0.264 nan 8.250 nan 0.000 0.432 1102 S N 1.298 117.053 115.700 0.090 0.000 2.659 1102 S HA 0.451 4.921 4.470 0.000 0.000 0.312 1102 S C -1.267 173.572 174.600 0.397 0.000 1.114 1102 S CA -0.861 57.408 58.200 0.116 0.000 1.063 1102 S CB 0.445 63.693 63.200 0.080 0.000 0.996 1102 S HN 0.379 nan 8.310 nan 0.000 0.478 1103 W N 2.090 123.355 121.300 -0.057 0.000 2.941 1103 W HA 0.715 5.375 4.660 0.000 0.000 0.352 1103 W C 0.121 176.648 176.519 0.014 0.000 1.368 1103 W CA -1.038 56.297 57.345 -0.016 0.000 1.232 1103 W CB 0.579 30.031 29.460 -0.012 0.000 1.586 1103 W HN 0.327 nan 8.180 nan 0.000 0.649 1104 K N 1.478 122.033 120.400 0.259 0.000 2.557 1104 K HA 0.343 4.663 4.320 0.000 0.000 0.257 1104 K C -2.385 174.344 176.600 0.215 0.000 0.933 1104 K CA -0.523 55.872 56.287 0.180 0.000 0.820 1104 K CB 1.721 34.269 32.500 0.081 0.000 1.330 1104 K HN 0.400 nan 8.250 nan 0.000 0.432 1105 F N 3.643 123.635 119.950 0.070 0.000 2.579 1105 F HA 0.275 4.802 4.527 0.000 0.000 0.325 1105 F C -0.820 175.005 175.800 0.040 0.000 1.162 1105 F CA -0.747 57.285 58.000 0.053 0.000 0.946 1105 F CB 1.310 40.360 39.000 0.083 0.000 1.211 1105 F HN 0.458 nan 8.300 nan 0.000 0.447 1106 D N 6.617 126.856 120.400 -0.268 0.000 2.316 1106 D HA 0.149 4.789 4.640 0.000 0.000 0.245 1106 D C 1.063 177.252 176.300 -0.185 0.000 1.171 1106 D CA -0.137 53.768 54.000 -0.158 0.000 0.856 1106 D CB 1.007 41.694 40.800 -0.187 0.000 1.090 1106 D HN 0.719 nan 8.370 nan 0.000 0.476 1107 I N 1.239 121.850 120.570 0.068 0.000 3.564 1107 I HA 0.074 4.244 4.170 0.000 0.000 0.294 1107 I C 1.765 177.906 176.117 0.040 0.000 1.289 1107 I CA -0.187 61.211 61.300 0.164 0.000 1.325 1107 I CB 0.153 38.316 38.000 0.272 0.000 1.039 1107 I HN 0.139 nan 8.210 nan 0.000 0.474 1108 K N 1.976 122.259 120.400 -0.194 0.000 2.057 1108 K HA -0.174 4.146 4.320 0.000 0.000 0.207 1108 K C 2.290 178.798 176.600 -0.154 0.000 1.049 1108 K CA 2.032 58.056 56.287 -0.437 0.000 0.931 1108 K CB -0.030 32.111 32.500 -0.598 0.000 0.714 1108 K HN 0.628 nan 8.250 nan 0.000 0.440 1109 S N -0.587 115.056 115.700 -0.095 0.000 2.428 1109 S HA -0.071 4.399 4.470 0.000 0.000 0.230 1109 S C 1.863 176.492 174.600 0.048 0.000 1.014 1109 S CA 1.417 59.601 58.200 -0.027 0.000 0.957 1109 S CB -0.297 62.875 63.200 -0.047 0.000 0.784 1109 S HN 0.227 nan 8.310 nan 0.000 0.499 1110 T N 2.403 117.009 114.554 0.086 0.000 2.770 1110 T HA 0.038 4.388 4.350 0.000 0.000 0.263 1110 T C 1.928 176.732 174.700 0.173 0.000 1.039 1110 T CA 1.286 63.474 62.100 0.146 0.000 1.142 1110 T CB -0.588 68.394 68.868 0.191 0.000 0.868 1110 T HN 0.281 nan 8.240 nan 0.000 0.435 1111 V N 1.873 121.890 119.914 0.172 0.000 2.343 1111 V HA -0.182 3.939 4.120 0.000 0.000 0.247 1111 V C 2.730 178.963 176.094 0.232 0.000 1.051 1111 V CA 1.837 64.262 62.300 0.207 0.000 1.036 1111 V CB -0.876 31.108 31.823 0.268 0.000 0.654 1111 V HN 0.444 nan 8.190 nan 0.000 0.451 1112 S N 0.486 116.291 115.700 0.175 0.000 2.348 1112 S HA -0.169 4.301 4.470 0.000 0.000 0.221 1112 S C 2.293 176.976 174.600 0.137 0.000 1.033 1112 S CA 1.407 59.690 58.200 0.139 0.000 1.010 1112 S CB -0.651 62.596 63.200 0.078 0.000 0.891 1112 S HN 0.648 nan 8.310 nan 0.000 0.442 1113 A N 1.115 124.013 122.820 0.129 0.000 1.917 1113 A HA -0.167 4.153 4.320 0.000 0.000 0.219 1113 A C 1.942 179.611 177.584 0.141 0.000 1.182 1113 A CA 1.801 53.907 52.037 0.114 0.000 0.633 1113 A CB -0.972 18.096 19.000 0.112 0.000 0.819 1113 A HN 0.499 nan 8.150 nan 0.000 0.448 1114 F N 0.726 120.723 119.950 0.078 0.000 2.146 1114 F HA -0.119 4.408 4.527 0.000 0.000 0.298 1114 F C 2.646 178.516 175.800 0.118 0.000 1.096 1114 F CA 1.793 59.849 58.000 0.094 0.000 1.275 1114 F CB -0.264 38.787 39.000 0.085 0.000 1.008 1114 F HN 0.194 nan 8.300 nan 0.000 0.480 1115 S N 0.220 116.067 115.700 0.246 0.000 2.368 1115 S HA -0.201 4.269 4.470 0.000 0.000 0.225 1115 S C 1.567 176.217 174.600 0.083 0.000 1.030 1115 S CA 1.575 59.875 58.200 0.166 0.000 0.999 1115 S CB -0.426 62.870 63.200 0.161 0.000 0.844 1115 S HN 0.449 nan 8.310 nan 0.000 0.459 1116 D N 0.795 121.229 120.400 0.058 0.000 2.117 1116 D HA -0.102 4.538 4.640 0.000 0.000 0.197 1116 D C 2.087 178.378 176.300 -0.015 0.000 0.987 1116 D CA 0.973 54.990 54.000 0.029 0.000 0.829 1116 D CB -0.537 40.281 40.800 0.029 0.000 0.961 1116 D HN 0.286 nan 8.370 nan 0.000 0.460 1117 Q N -0.397 119.365 119.800 -0.064 0.000 2.084 1117 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 1117 Q C 2.024 177.919 176.000 -0.175 0.000 0.978 1117 Q CA 1.259 56.986 55.803 -0.128 0.000 0.844 1117 Q CB -0.587 28.043 28.738 -0.180 0.000 0.898 1117 Q HN 0.413 nan 8.270 nan 0.000 0.426 1118 Y N 0.501 120.611 120.300 -0.318 0.000 2.128 1118 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 1118 Y C 2.418 178.247 175.900 -0.118 0.000 1.154 1118 Y CA 2.361 60.304 58.100 -0.261 0.000 1.149 1118 Y CB -0.126 38.176 38.460 -0.263 0.000 0.976 1118 Y HN 0.296 nan 8.280 nan 0.000 0.505 1119 Q N -0.149 119.692 119.800 0.068 0.000 2.046 1119 Q HA -0.293 4.047 4.340 0.000 0.000 0.200 1119 Q C 2.439 178.410 176.000 -0.047 0.000 0.975 1119 Q CA 1.837 57.663 55.803 0.037 0.000 0.836 1119 Q CB -0.266 28.511 28.738 0.065 0.000 0.896 1119 Q HN 0.669 nan 8.270 nan 0.000 0.428 1120 Q N -0.161 119.606 119.800 -0.055 0.000 2.077 1120 Q HA -0.234 4.106 4.340 0.000 0.000 0.206 1120 Q C 1.700 177.643 176.000 -0.095 0.000 0.989 1120 Q CA 1.786 57.551 55.803 -0.063 0.000 0.853 1120 Q CB 0.028 28.733 28.738 -0.055 0.000 0.907 1120 Q HN 0.381 nan 8.270 nan 0.000 0.418 1121 E N -0.675 119.435 120.200 -0.150 0.000 2.112 1121 E HA -0.072 4.278 4.350 0.000 0.000 0.190 1121 E C 1.858 178.339 176.600 -0.198 0.000 0.979 1121 E CA 1.426 57.722 56.400 -0.173 0.000 0.814 1121 E CB 0.061 29.628 29.700 -0.221 0.000 0.762 1121 E HN 0.358 nan 8.360 nan 0.000 0.460 1122 T N -1.408 112.982 114.554 -0.274 0.000 3.021 1122 T HA 0.179 4.530 4.350 0.000 0.000 0.245 1122 T C 1.162 175.783 174.700 -0.132 0.000 1.028 1122 T CA 1.143 63.080 62.100 -0.271 0.000 1.139 1122 T CB 0.383 68.911 68.868 -0.567 0.000 0.884 1122 T HN 0.382 nan 8.240 nan 0.000 0.457 1123 G N 1.798 110.545 108.800 -0.088 0.000 2.148 1123 G HA2 -0.124 3.836 3.960 0.000 0.000 0.203 1123 G HA3 -0.124 3.836 3.960 0.000 0.000 0.203 1123 G C -0.634 174.273 174.900 0.013 0.000 0.993 1123 G CA -0.077 45.005 45.100 -0.030 0.000 0.661 1123 G HN 0.473 nan 8.290 nan 0.000 0.518 1124 D N -0.373 120.057 120.400 0.050 0.000 2.547 1124 D HA 0.586 5.227 4.640 0.000 0.000 0.231 1124 D C -0.085 176.335 176.300 0.200 0.000 1.099 1124 D CA -0.446 53.630 54.000 0.127 0.000 0.901 1124 D CB 1.257 42.167 40.800 0.182 0.000 1.478 1124 D HN 0.114 nan 8.370 nan 0.000 0.471 1125 Q N 0.208 120.097 119.800 0.148 0.000 2.230 1125 Q HA 0.468 4.808 4.340 0.000 0.000 0.248 1125 Q C -0.320 175.733 176.000 0.088 0.000 0.915 1125 Q CA -0.389 55.489 55.803 0.124 0.000 0.900 1125 Q CB 1.592 30.374 28.738 0.074 0.000 1.229 1125 Q HN 0.288 nan 8.270 nan 0.000 0.439 1126 L N 2.548 123.783 121.223 0.020 0.000 2.410 1126 L HA 0.182 4.522 4.340 0.000 0.000 0.273 1126 L C 0.324 177.181 176.870 -0.022 0.000 1.144 1126 L CA -0.306 54.470 54.840 -0.107 0.000 0.863 1126 L CB 0.432 42.415 42.059 -0.128 0.000 1.140 1126 L HN 0.787 nan 8.230 nan 0.000 0.463 1127 T N -1.192 113.356 114.554 -0.010 0.000 2.856 1127 T HA 0.020 4.370 4.350 0.000 0.000 0.306 1127 T C 0.896 175.618 174.700 0.036 0.000 1.062 1127 T CA -0.900 61.219 62.100 0.031 0.000 1.083 1127 T CB 0.975 69.875 68.868 0.054 0.000 0.984 1127 T HN 0.493 nan 8.240 nan 0.000 0.542 1128 D N 0.282 120.714 120.400 0.054 0.000 2.126 1128 D HA -0.138 4.502 4.640 0.000 0.000 0.190 1128 D C 1.428 177.754 176.300 0.043 0.000 1.001 1128 D CA 1.296 55.322 54.000 0.043 0.000 0.841 1128 D CB -0.439 40.399 40.800 0.064 0.000 0.949 1128 D HN 0.622 nan 8.370 nan 0.000 0.446 1129 F N 1.488 121.413 119.950 -0.042 0.000 2.171 1129 F HA -0.150 4.377 4.527 0.000 0.000 0.300 1129 F C 2.017 177.777 175.800 -0.065 0.000 1.090 1129 F CA 1.140 59.109 58.000 -0.052 0.000 1.293 1129 F CB -0.027 38.946 39.000 -0.045 0.000 1.013 1129 F HN -0.100 nan 8.300 nan 0.000 0.486 1130 N N 0.151 118.875 118.700 0.040 0.000 2.354 1130 N HA -0.137 4.604 4.740 0.000 0.000 0.179 1130 N C 1.777 177.211 175.510 -0.126 0.000 1.021 1130 N CA 0.884 53.901 53.050 -0.055 0.000 0.887 1130 N CB -0.270 38.199 38.487 -0.030 0.000 0.974 1130 N HN 0.323 nan 8.380 nan 0.000 0.437 1131 K N 0.791 121.130 120.400 -0.103 0.000 2.296 1131 K HA 0.034 4.354 4.320 0.000 0.000 0.200 1131 K C 1.891 178.395 176.600 -0.160 0.000 1.048 1131 K CA 0.811 57.038 56.287 -0.101 0.000 0.966 1131 K CB -0.153 32.315 32.500 -0.053 0.000 0.754 1131 K HN 0.059 nan 8.250 nan 0.000 0.466 1132 G N 0.921 109.593 108.800 -0.212 0.000 2.418 1132 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 1132 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 1132 G C 1.305 176.036 174.900 -0.280 0.000 1.158 1132 G CA 0.678 45.617 45.100 -0.269 0.000 0.771 1132 G HN 0.283 nan 8.290 nan 0.000 0.545 1133 N N 0.240 118.751 118.700 -0.315 0.000 2.270 1133 N HA -0.052 4.689 4.740 0.000 0.000 0.181 1133 N C 2.285 177.682 175.510 -0.188 0.000 1.016 1133 N CA 0.624 53.522 53.050 -0.253 0.000 0.870 1133 N CB -0.159 38.179 38.487 -0.249 0.000 0.979 1133 N HN 0.165 nan 8.380 nan 0.000 0.431 1134 V N 1.716 121.509 119.914 -0.202 0.000 2.490 1134 V HA -0.193 3.927 4.120 0.000 0.000 0.250 1134 V C 2.109 178.109 176.094 -0.157 0.000 1.061 1134 V CA 1.469 63.626 62.300 -0.238 0.000 1.064 1134 V CB -0.288 31.360 31.823 -0.292 0.000 0.670 1134 V HN 0.303 nan 8.190 nan 0.000 0.461 1135 K N 0.164 120.492 120.400 -0.120 0.000 2.062 1135 K HA -0.029 4.292 4.320 0.000 0.000 0.205 1135 K C 2.330 178.909 176.600 -0.035 0.000 1.051 1135 K CA 1.303 57.555 56.287 -0.058 0.000 0.941 1135 K CB -0.370 32.075 32.500 -0.092 0.000 0.719 1135 K HN 0.451 nan 8.250 nan 0.000 0.440 1136 A N 1.733 124.513 122.820 -0.067 0.000 1.933 1136 A HA -0.163 4.157 4.320 0.000 0.000 0.218 1136 A C 2.018 179.593 177.584 -0.014 0.000 1.175 1136 A CA 1.300 53.315 52.037 -0.037 0.000 0.628 1136 A CB -0.330 18.631 19.000 -0.064 0.000 0.814 1136 A HN 0.202 nan 8.150 nan 0.000 0.444 1137 R N -1.269 119.206 120.500 -0.040 0.000 2.153 1137 R HA -0.014 4.326 4.340 0.000 0.000 0.218 1137 R C 1.979 178.267 176.300 -0.021 0.000 1.072 1137 R CA 1.415 57.500 56.100 -0.025 0.000 0.990 1137 R CB -0.412 29.855 30.300 -0.056 0.000 0.889 1137 R HN 0.469 nan 8.270 nan 0.000 0.452 1138 T N 0.614 115.154 114.554 -0.024 0.000 2.857 1138 T HA -0.032 4.318 4.350 0.000 0.000 0.266 1138 T C 1.698 176.420 174.700 0.037 0.000 1.048 1138 T CA 0.923 63.031 62.100 0.012 0.000 1.139 1138 T CB 0.002 68.896 68.868 0.044 0.000 0.874 1138 T HN 0.232 nan 8.240 nan 0.000 0.455 1139 R N 0.569 121.098 120.500 0.049 0.000 2.115 1139 R HA 0.077 4.417 4.340 0.000 0.000 0.230 1139 R C 2.500 178.830 176.300 0.050 0.000 1.111 1139 R CA 0.829 56.963 56.100 0.056 0.000 0.976 1139 R CB -0.290 30.050 30.300 0.068 0.000 0.870 1139 R HN 0.302 nan 8.270 nan 0.000 0.445 1140 M N 1.115 120.757 119.600 0.069 0.000 2.067 1140 M HA -0.163 4.317 4.480 0.000 0.000 0.260 1140 M C 2.017 178.419 176.300 0.170 0.000 1.069 1140 M CA 1.817 57.201 55.300 0.141 0.000 1.117 1140 M CB -0.334 32.333 32.600 0.110 0.000 1.334 1140 M HN 0.125 nan 8.290 nan 0.000 0.407 1141 I N 0.754 121.363 120.570 0.066 0.000 2.248 1141 I HA -0.301 3.869 4.170 0.000 0.000 0.248 1141 I C 2.584 178.686 176.117 -0.026 0.000 1.107 1141 I CA 1.379 62.699 61.300 0.034 0.000 1.373 1141 I CB -0.744 37.250 38.000 -0.009 0.000 1.055 1141 I HN 0.379 nan 8.210 nan 0.000 0.418 1142 A N 0.005 122.744 122.820 -0.134 0.000 1.898 1142 A HA -0.239 4.081 4.320 0.000 0.000 0.216 1142 A C 2.241 179.712 177.584 -0.189 0.000 1.181 1142 A CA 1.420 53.240 52.037 -0.363 0.000 0.620 1142 A CB -0.550 18.140 19.000 -0.516 0.000 0.819 1142 A HN 0.430 nan 8.150 nan 0.000 0.442 1143 Q N -1.850 117.908 119.800 -0.071 0.000 2.119 1143 Q HA -0.164 4.176 4.340 0.000 0.000 0.201 1143 Q C 1.760 177.669 176.000 -0.152 0.000 0.972 1143 Q CA 1.727 57.477 55.803 -0.089 0.000 0.847 1143 Q CB -0.252 28.448 28.738 -0.063 0.000 0.903 1143 Q HN 0.822 nan 8.270 nan 0.000 0.433 1144 Y N -0.626 119.643 120.300 -0.052 0.000 2.439 1144 Y HA -0.081 4.469 4.550 0.000 0.000 0.292 1144 Y C 2.112 177.988 175.900 -0.040 0.000 1.130 1144 Y CA 0.868 58.947 58.100 -0.034 0.000 1.254 1144 Y CB -0.067 38.379 38.460 -0.024 0.000 1.000 1144 Y HN 0.144 nan 8.280 nan 0.000 0.554 1145 A N -0.198 122.643 122.820 0.036 0.000 1.930 1145 A HA -0.063 4.257 4.320 0.000 0.000 0.215 1145 A C 2.139 179.724 177.584 0.001 0.000 1.176 1145 A CA 1.159 53.200 52.037 0.007 0.000 0.632 1145 A CB -0.750 18.219 19.000 -0.051 0.000 0.819 1145 A HN 0.419 nan 8.150 nan 0.000 0.445 1146 I N -0.256 120.296 120.570 -0.029 0.000 2.202 1146 I HA -0.166 4.004 4.170 0.000 0.000 0.242 1146 I C 2.704 178.775 176.117 -0.077 0.000 1.091 1146 I CA 1.147 62.440 61.300 -0.012 0.000 1.368 1146 I CB -0.627 37.346 38.000 -0.045 0.000 1.058 1146 I HN 0.387 nan 8.210 nan 0.000 0.410 1147 G N 0.529 109.257 108.800 -0.121 0.000 2.422 1147 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 1147 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 1147 G C 1.709 176.569 174.900 -0.067 0.000 1.146 1147 G CA 0.836 45.856 45.100 -0.133 0.000 0.769 1147 G HN 0.499 nan 8.290 nan 0.000 0.547 1148 G N -0.151 108.635 108.800 -0.024 0.000 2.418 1148 G HA2 -0.149 3.811 3.960 0.000 0.000 0.217 1148 G HA3 -0.149 3.811 3.960 0.000 0.000 0.217 1148 G C 1.817 176.725 174.900 0.014 0.000 1.158 1148 G CA 0.880 45.990 45.100 0.015 0.000 0.771 1148 G HN 0.388 nan 8.290 nan 0.000 0.545 1149 Q N 0.048 119.861 119.800 0.022 0.000 2.172 1149 Q HA -0.021 4.319 4.340 0.000 0.000 0.200 1149 Q C 2.067 178.082 176.000 0.026 0.000 0.964 1149 Q CA 0.870 56.698 55.803 0.042 0.000 0.855 1149 Q CB 0.064 28.853 28.738 0.086 0.000 0.918 1149 Q HN 0.487 nan 8.270 nan 0.000 0.444 1150 E N -0.897 119.296 120.200 -0.012 0.000 2.476 1150 E HA 0.131 4.481 4.350 0.000 0.000 0.199 1150 E C 0.723 177.287 176.600 -0.061 0.000 1.021 1150 E CA 0.531 56.904 56.400 -0.045 0.000 0.907 1150 E CB 0.806 30.435 29.700 -0.119 0.000 0.974 1150 E HN 0.405 nan 8.360 nan 0.000 0.489 1151 G N 1.794 110.562 108.800 -0.054 0.000 2.171 1151 G HA2 -0.256 3.704 3.960 0.000 0.000 0.238 1151 G HA3 -0.256 3.704 3.960 0.000 0.000 0.238 1151 G C 0.035 174.884 174.900 -0.086 0.000 1.039 1151 G CA 0.392 45.458 45.100 -0.057 0.000 0.759 1151 G HN 0.146 nan 8.290 nan 0.000 0.501 1152 L N -1.162 120.002 121.223 -0.098 0.000 2.304 1152 L HA 0.802 5.142 4.340 0.000 0.000 0.268 1152 L C 0.746 177.564 176.870 -0.087 0.000 1.010 1152 L CA -1.377 53.394 54.840 -0.116 0.000 0.813 1152 L CB 1.515 43.497 42.059 -0.128 0.000 1.315 1152 L HN 0.012 nan 8.230 nan 0.000 0.445 1153 L N 0.936 122.134 121.223 -0.042 0.000 2.334 1153 L HA 0.508 4.848 4.340 0.000 0.000 0.275 1153 L C -0.634 176.249 176.870 0.021 0.000 1.036 1153 L CA -0.915 53.939 54.840 0.023 0.000 0.807 1153 L CB 2.059 44.207 42.059 0.148 0.000 1.231 1153 L HN 0.227 nan 8.230 nan 0.000 0.438 1154 V N 4.115 123.962 119.914 -0.111 0.000 2.383 1154 V HA 0.298 4.418 4.120 0.000 0.000 0.275 1154 V C 0.297 176.356 176.094 -0.059 0.000 1.036 1154 V CA -0.445 61.755 62.300 -0.167 0.000 0.889 1154 V CB 1.326 32.843 31.823 -0.510 0.000 0.985 1154 V HN 0.482 nan 8.190 nan 0.000 0.459 1155 L N 4.016 125.218 121.223 -0.036 0.000 2.399 1155 L HA 0.698 5.038 4.340 0.000 0.000 0.266 1155 L C 0.895 177.736 176.870 -0.049 0.000 1.114 1155 L CA 0.095 54.888 54.840 -0.079 0.000 0.804 1155 L CB 1.006 42.978 42.059 -0.145 0.000 1.146 1155 L HN 0.756 nan 8.230 nan 0.000 0.451 1156 G N -0.978 107.787 108.800 -0.058 0.000 2.448 1156 G HA2 0.470 4.430 3.960 0.000 0.000 0.324 1156 G HA3 0.470 4.430 3.960 0.000 0.000 0.324 1156 G C 0.253 175.123 174.900 -0.051 0.000 1.203 1156 G CA -0.197 44.871 45.100 -0.053 0.000 0.954 1156 G HN 0.630 nan 8.290 nan 0.000 0.480 1157 T N -1.412 113.121 114.554 -0.035 0.000 3.186 1157 T HA 0.163 4.513 4.350 0.000 0.000 0.257 1157 T C 0.248 174.975 174.700 0.045 0.000 1.029 1157 T CA -0.301 61.808 62.100 0.015 0.000 0.916 1157 T CB 0.063 68.960 68.868 0.049 0.000 1.041 1157 T HN 0.372 nan 8.240 nan 0.000 0.562 1158 D N 3.009 123.366 120.400 -0.071 0.000 2.414 1158 D HA 0.179 4.819 4.640 0.000 0.000 0.242 1158 D C 0.385 176.669 176.300 -0.028 0.000 1.129 1158 D CA 0.133 54.036 54.000 -0.160 0.000 0.885 1158 D CB 0.461 41.068 40.800 -0.323 0.000 1.198 1158 D HN 0.647 nan 8.370 nan 0.000 0.437 1159 H N 0.477 119.533 119.070 -0.023 0.000 2.943 1159 H HA 0.535 5.091 4.556 0.000 0.000 0.323 1159 H C 0.332 175.692 175.328 0.054 0.000 1.296 1159 H CA -0.543 55.508 56.048 0.005 0.000 1.155 1159 H CB 0.772 30.535 29.762 0.003 0.000 1.882 1159 H HN 0.337 nan 8.280 nan 0.000 0.553 1160 A N 0.705 123.644 122.820 0.199 0.000 1.892 1160 A HA -0.151 4.169 4.320 0.000 0.000 0.218 1160 A C 2.349 180.036 177.584 0.171 0.000 1.188 1160 A CA 2.854 54.986 52.037 0.158 0.000 0.631 1160 A CB -1.355 17.738 19.000 0.154 0.000 0.822 1160 A HN 0.844 nan 8.150 nan 0.000 0.447 1161 A N -0.930 122.061 122.820 0.285 0.000 2.067 1161 A HA -0.091 4.230 4.320 0.000 0.000 0.219 1161 A C 1.971 179.699 177.584 0.240 0.000 1.158 1161 A CA 1.678 53.902 52.037 0.311 0.000 0.661 1161 A CB -0.374 18.913 19.000 0.478 0.000 0.801 1161 A HN 0.713 nan 8.150 nan 0.000 0.452 1162 E N -0.505 119.684 120.200 -0.019 0.000 2.250 1162 E HA 0.130 4.480 4.350 0.000 0.000 0.192 1162 E C 1.921 178.607 176.600 0.143 0.000 0.986 1162 E CA 0.639 57.037 56.400 -0.003 0.000 0.849 1162 E CB -0.110 29.358 29.700 -0.387 0.000 0.797 1162 E HN 0.505 nan 8.360 nan 0.000 0.482 1163 A N 0.761 123.632 122.820 0.085 0.000 1.898 1163 A HA -0.069 4.251 4.320 0.000 0.000 0.214 1163 A C 2.328 180.032 177.584 0.199 0.000 1.183 1163 A CA 1.224 53.361 52.037 0.166 0.000 0.622 1163 A CB -0.630 18.432 19.000 0.103 0.000 0.824 1163 A HN 0.228 nan 8.150 nan 0.000 0.444 1164 V N -0.768 119.274 119.914 0.213 0.000 2.407 1164 V HA -0.196 3.925 4.120 0.000 0.000 0.248 1164 V C 2.392 178.607 176.094 0.203 0.000 1.055 1164 V CA 2.310 64.784 62.300 0.290 0.000 1.049 1164 V CB -2.149 29.778 31.823 0.173 0.000 0.662 1164 V HN 0.696 nan 8.190 nan 0.000 0.455 1165 T N -2.747 111.881 114.554 0.124 0.000 3.107 1165 T HA 0.379 4.729 4.350 0.000 0.000 0.249 1165 T C 1.583 176.335 174.700 0.088 0.000 1.096 1165 T CA 0.602 62.752 62.100 0.084 0.000 1.012 1165 T CB 0.158 69.039 68.868 0.022 0.000 0.977 1165 T HN 1.423 nan 8.240 nan 0.000 0.527 1166 G N 1.361 110.190 108.800 0.048 0.000 2.249 1166 G HA2 -0.271 3.690 3.960 0.000 0.000 0.273 1166 G HA3 -0.271 3.690 3.960 0.000 0.000 0.273 1166 G C -0.119 174.617 174.900 -0.273 0.000 1.036 1166 G CA -0.023 44.951 45.100 -0.209 0.000 0.824 1166 G HN 0.570 nan 8.290 nan 0.000 0.504 1167 F N 1.503 121.396 119.950 -0.096 0.000 2.659 1167 F HA 0.548 5.075 4.527 0.000 0.000 0.360 1167 F C 0.610 176.485 175.800 0.126 0.000 1.218 1167 F CA -0.714 57.281 58.000 -0.008 0.000 1.317 1167 F CB -0.725 38.323 39.000 0.080 0.000 1.697 1167 F HN 0.335 nan 8.300 nan 0.000 0.637 1168 F N -1.590 118.234 119.950 -0.210 0.000 2.770 1168 F HA 0.416 4.944 4.527 0.000 0.000 0.313 1168 F C -0.937 174.737 175.800 -0.210 0.000 1.154 1168 F CA -1.451 56.435 58.000 -0.190 0.000 0.923 1168 F CB 0.276 39.218 39.000 -0.096 0.000 1.301 1168 F HN -0.348 nan 8.300 nan 0.000 0.449 1169 T N 1.875 116.426 114.554 -0.005 0.000 2.794 1169 T HA 0.179 4.529 4.350 0.000 0.000 0.296 1169 T C -0.208 174.486 174.700 -0.011 0.000 0.949 1169 T CA -0.447 61.595 62.100 -0.097 0.000 1.101 1169 T CB 0.549 69.363 68.868 -0.091 0.000 0.905 1169 T HN 0.680 nan 8.240 nan 0.000 0.516 1170 K N 3.108 123.397 120.400 -0.184 0.000 2.419 1170 K HA 0.021 4.341 4.320 0.000 0.000 0.282 1170 K C -0.280 176.114 176.600 -0.342 0.000 1.056 1170 K CA 0.197 56.275 56.287 -0.349 0.000 1.035 1170 K CB -0.229 31.992 32.500 -0.465 0.000 0.921 1170 K HN 0.827 nan 8.250 nan 0.000 0.472 1171 Y N 0.064 120.410 120.300 0.077 0.000 4.879 1171 Y HA -0.327 4.223 4.550 0.000 0.000 0.247 1171 Y C 0.877 176.780 175.900 0.005 0.000 0.985 1171 Y CA 0.021 58.131 58.100 0.016 0.000 2.000 1171 Y CB -1.764 36.687 38.460 -0.016 0.000 1.519 1171 Y HN 0.818 nan 8.280 nan 0.000 0.613 1172 G N 0.738 109.599 108.800 0.101 0.000 2.930 1172 G HA2 0.061 4.021 3.960 0.000 0.000 0.209 1172 G HA3 0.061 4.021 3.960 0.000 0.000 0.209 1172 G C 0.845 175.793 174.900 0.081 0.000 2.018 1172 G CA 0.454 45.593 45.100 0.066 0.000 0.751 1172 G HN 0.279 nan 8.290 nan 0.000 0.770 1173 D N 0.797 121.239 120.400 0.070 0.000 2.371 1173 D HA 0.041 4.681 4.640 0.000 0.000 0.221 1173 D C 1.980 178.274 176.300 -0.011 0.000 0.986 1173 D CA 0.939 54.967 54.000 0.048 0.000 0.899 1173 D CB -0.515 40.311 40.800 0.043 0.000 0.902 1173 D HN 0.376 nan 8.370 nan 0.000 0.530 1174 G N 0.363 109.184 108.800 0.036 0.000 2.551 1174 G HA2 0.081 4.041 3.960 0.000 0.000 0.216 1174 G HA3 0.081 4.041 3.960 0.000 0.000 0.216 1174 G C 1.037 175.933 174.900 -0.008 0.000 1.137 1174 G CA 0.185 45.224 45.100 -0.102 0.000 0.798 1174 G HN 0.423 nan 8.290 nan 0.000 0.536 1175 G N 0.422 109.280 108.800 0.098 0.000 2.519 1175 G HA2 0.602 4.562 3.960 0.000 0.000 0.306 1175 G HA3 0.602 4.562 3.960 0.000 0.000 0.306 1175 G C -0.250 174.793 174.900 0.240 0.000 0.965 1175 G CA 0.643 45.838 45.100 0.158 0.000 1.291 1175 G HN 0.567 nan 8.290 nan 0.000 0.450 1176 A N 2.389 125.323 122.820 0.191 0.000 2.569 1176 A HA 0.723 5.044 4.320 0.000 0.000 0.290 1176 A C 0.342 178.028 177.584 0.170 0.000 1.136 1176 A CA -0.599 51.551 52.037 0.187 0.000 0.710 1176 A CB 1.244 20.273 19.000 0.047 0.000 1.303 1176 A HN 0.353 nan 8.150 nan 0.000 0.413 1177 D N -0.939 119.522 120.400 0.102 0.000 2.262 1177 D HA 0.226 4.866 4.640 0.000 0.000 0.212 1177 D C 0.123 176.397 176.300 -0.043 0.000 0.964 1177 D CA 1.437 55.479 54.000 0.070 0.000 0.875 1177 D CB 0.059 40.901 40.800 0.069 0.000 0.996 1177 D HN 0.383 nan 8.370 nan 0.000 0.497 1178 L N -1.405 119.767 121.223 -0.084 0.000 2.469 1178 L HA 0.541 4.881 4.340 0.000 0.000 0.256 1178 L C -1.168 175.677 176.870 -0.041 0.000 1.006 1178 L CA -1.129 53.640 54.840 -0.118 0.000 0.832 1178 L CB 1.170 43.038 42.059 -0.318 0.000 1.421 1178 L HN -0.258 nan 8.230 nan 0.000 0.410 1179 L N 2.069 123.313 121.223 0.035 0.000 2.442 1179 L HA 0.464 4.804 4.340 0.000 0.000 0.261 1179 L C -1.701 175.192 176.870 0.039 0.000 1.000 1179 L CA -0.938 53.900 54.840 -0.002 0.000 0.882 1179 L CB 2.068 44.093 42.059 -0.057 0.000 1.207 1179 L HN 0.520 nan 8.230 nan 0.000 0.443 1180 P HA -0.046 nan 4.420 nan 0.000 0.234 1180 P C 0.846 178.136 177.300 -0.016 0.000 1.167 1180 P CA 0.794 63.935 63.100 0.069 0.000 0.763 1180 P CB 0.501 32.195 31.700 -0.011 0.000 0.835 1181 L N -1.199 120.011 121.223 -0.020 0.000 2.728 1181 L HA 0.195 4.535 4.340 0.000 0.000 0.238 1181 L C 0.555 177.438 176.870 0.023 0.000 1.143 1181 L CA -0.144 54.694 54.840 -0.003 0.000 0.937 1181 L CB -0.601 41.475 42.059 0.028 0.000 1.225 1181 L HN -0.220 nan 8.230 nan 0.000 0.507 1182 T N 0.931 115.471 114.554 -0.023 0.000 2.933 1182 T HA 0.223 4.573 4.350 0.000 0.000 0.306 1182 T C 1.327 176.037 174.700 0.016 0.000 1.045 1182 T CA 1.297 63.392 62.100 -0.010 0.000 1.143 1182 T CB 0.994 69.810 68.868 -0.086 0.000 1.003 1182 T HN 0.628 nan 8.240 nan 0.000 0.540 1183 G N 2.210 111.059 108.800 0.082 0.000 2.267 1183 G HA2 -0.228 3.732 3.960 0.000 0.000 0.257 1183 G HA3 -0.228 3.732 3.960 0.000 0.000 0.257 1183 G C 0.140 175.079 174.900 0.065 0.000 0.998 1183 G CA -0.127 45.028 45.100 0.091 0.000 0.620 1183 G HN 0.655 nan 8.290 nan 0.000 0.529 1184 L N 1.873 123.132 121.223 0.059 0.000 2.375 1184 L HA 0.595 4.935 4.340 0.000 0.000 0.271 1184 L C 1.413 178.325 176.870 0.070 0.000 1.107 1184 L CA -0.076 54.783 54.840 0.031 0.000 0.806 1184 L CB 1.389 43.434 42.059 -0.023 0.000 1.146 1184 L HN 0.410 nan 8.230 nan 0.000 0.447 1185 T N -1.741 112.833 114.554 0.033 0.000 2.897 1185 T HA 0.237 4.587 4.350 0.000 0.000 0.278 1185 T C 0.798 175.470 174.700 -0.046 0.000 0.981 1185 T CA -0.785 61.356 62.100 0.068 0.000 0.973 1185 T CB 1.770 70.678 68.868 0.067 0.000 1.092 1185 T HN 0.461 nan 8.240 nan 0.000 0.543 1186 K N 0.273 120.651 120.400 -0.037 0.000 2.057 1186 K HA -0.097 4.223 4.320 0.000 0.000 0.207 1186 K C 2.538 179.051 176.600 -0.145 0.000 1.049 1186 K CA 1.551 57.725 56.287 -0.188 0.000 0.931 1186 K CB -0.287 32.075 32.500 -0.231 0.000 0.714 1186 K HN 0.677 nan 8.250 nan 0.000 0.440 1187 R N 0.380 120.837 120.500 -0.072 0.000 2.075 1187 R HA -0.141 4.199 4.340 0.000 0.000 0.232 1187 R C 1.941 178.195 176.300 -0.078 0.000 1.126 1187 R CA 1.773 57.839 56.100 -0.058 0.000 0.963 1187 R CB -0.345 29.944 30.300 -0.019 0.000 0.858 1187 R HN 0.315 nan 8.270 nan 0.000 0.435 1188 Q N -0.037 119.721 119.800 -0.070 0.000 2.119 1188 Q HA -0.049 4.291 4.340 0.000 0.000 0.201 1188 Q C 2.126 178.058 176.000 -0.112 0.000 0.972 1188 Q CA 1.423 57.180 55.803 -0.076 0.000 0.847 1188 Q CB -0.162 28.546 28.738 -0.051 0.000 0.903 1188 Q HN 0.633 nan 8.270 nan 0.000 0.433 1189 G N 0.598 109.311 108.800 -0.145 0.000 2.470 1189 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 1189 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 1189 G C 1.375 176.171 174.900 -0.173 0.000 1.121 1189 G CA 0.336 45.332 45.100 -0.174 0.000 0.766 1189 G HN 0.168 nan 8.290 nan 0.000 0.553 1190 R N -0.454 119.940 120.500 -0.176 0.000 2.093 1190 R HA 0.004 4.344 4.340 0.000 0.000 0.224 1190 R C 2.647 178.726 176.300 -0.368 0.000 1.101 1190 R CA 1.382 57.340 56.100 -0.236 0.000 0.979 1190 R CB -0.227 29.991 30.300 -0.136 0.000 0.877 1190 R HN 0.277 nan 8.270 nan 0.000 0.441 1191 T N 1.428 115.839 114.554 -0.238 0.000 2.684 1191 T HA -0.141 4.209 4.350 0.000 0.000 0.267 1191 T C 1.589 176.166 174.700 -0.206 0.000 1.036 1191 T CA 1.127 63.100 62.100 -0.211 0.000 1.148 1191 T CB -0.139 68.653 68.868 -0.127 0.000 0.863 1191 T HN 0.038 nan 8.240 nan 0.000 0.436 1192 L N 0.635 121.759 121.223 -0.165 0.000 1.989 1192 L HA -0.009 4.331 4.340 0.000 0.000 0.211 1192 L C 2.421 179.211 176.870 -0.134 0.000 1.071 1192 L CA 1.458 56.227 54.840 -0.119 0.000 0.749 1192 L CB -0.928 41.078 42.059 -0.089 0.000 0.890 1192 L HN 0.246 nan 8.230 nan 0.000 0.431 1193 L N -0.851 120.257 121.223 -0.192 0.000 2.043 1193 L HA -0.312 4.029 4.340 0.000 0.000 0.212 1193 L C 2.563 179.264 176.870 -0.280 0.000 1.075 1193 L CA 1.515 56.239 54.840 -0.193 0.000 0.752 1193 L CB -0.493 41.443 42.059 -0.205 0.000 0.891 1193 L HN 0.304 nan 8.230 nan 0.000 0.432 1194 K N -0.761 119.335 120.400 -0.506 0.000 2.057 1194 K HA -0.186 4.134 4.320 0.000 0.000 0.207 1194 K C 2.077 178.595 176.600 -0.137 0.000 1.049 1194 K CA 1.016 57.077 56.287 -0.376 0.000 0.931 1194 K CB -0.159 32.106 32.500 -0.391 0.000 0.714 1194 K HN 0.182 nan 8.250 nan 0.000 0.440 1195 E N 1.185 121.314 120.200 -0.119 0.000 2.110 1195 E HA -0.132 4.218 4.350 0.000 0.000 0.193 1195 E C 1.864 178.467 176.600 0.004 0.000 0.988 1195 E CA 1.013 57.384 56.400 -0.049 0.000 0.804 1195 E CB -0.037 29.632 29.700 -0.052 0.000 0.745 1195 E HN 0.310 nan 8.360 nan 0.000 0.458 1196 L N -0.553 120.690 121.223 0.033 0.000 2.551 1196 L HA 0.011 4.351 4.340 0.000 0.000 0.228 1196 L C 1.227 178.230 176.870 0.221 0.000 1.153 1196 L CA 0.550 55.478 54.840 0.146 0.000 0.851 1196 L CB -0.218 41.993 42.059 0.252 0.000 0.959 1196 L HN 0.220 nan 8.230 nan 0.000 0.451 1197 G N 0.427 109.289 108.800 0.103 0.000 2.212 1197 G HA2 -0.223 3.737 3.960 0.000 0.000 0.255 1197 G HA3 -0.223 3.737 3.960 0.000 0.000 0.255 1197 G C 0.263 175.162 174.900 -0.001 0.000 1.062 1197 G CA 0.027 45.184 45.100 0.096 0.000 0.815 1197 G HN 0.492 nan 8.290 nan 0.000 0.497 1198 A N 0.036 122.721 122.820 -0.224 0.000 2.371 1198 A HA 0.742 5.062 4.320 0.000 0.000 0.257 1198 A C -1.360 176.072 177.584 -0.253 0.000 1.089 1198 A CA -1.051 50.550 52.037 -0.728 0.000 0.794 1198 A CB 0.444 19.031 19.000 -0.688 0.000 1.029 1198 A HN 0.208 nan 8.150 nan 0.000 0.488 1199 P HA 0.069 nan 4.420 nan 0.000 0.268 1199 P C 0.644 177.729 177.300 -0.358 0.000 1.205 1199 P CA -0.076 62.893 63.100 -0.219 0.000 0.771 1199 P CB 0.574 32.170 31.700 -0.174 0.000 0.858 1200 E N 2.231 122.165 120.200 -0.443 0.000 2.130 1200 E HA -0.265 4.085 4.350 0.000 0.000 0.196 1200 E C 1.689 177.881 176.600 -0.679 0.000 0.998 1200 E CA 1.139 57.026 56.400 -0.855 0.000 0.806 1200 E CB -0.086 29.327 29.700 -0.478 0.000 0.738 1200 E HN 0.268 nan 8.360 nan 0.000 0.459 1201 R N 1.374 121.658 120.500 -0.361 0.000 2.193 1201 R HA -0.088 4.252 4.340 0.000 0.000 0.229 1201 R C 2.023 178.198 176.300 -0.208 0.000 1.110 1201 R CA 0.876 56.836 56.100 -0.232 0.000 0.988 1201 R CB -0.474 29.743 30.300 -0.138 0.000 0.871 1201 R HN 0.202 nan 8.270 nan 0.000 0.458 1202 L N -0.547 120.529 121.223 -0.245 0.000 2.209 1202 L HA -0.028 4.312 4.340 0.000 0.000 0.207 1202 L C 1.177 178.010 176.870 -0.062 0.000 1.094 1202 L CA 0.870 55.636 54.840 -0.124 0.000 0.790 1202 L CB -0.275 41.724 42.059 -0.100 0.000 0.932 1202 L HN 0.289 nan 8.230 nan 0.000 0.447 1203 Y N -1.835 118.406 120.300 -0.099 0.000 2.607 1203 Y HA 0.630 5.180 4.550 0.000 0.000 0.266 1203 Y C 0.133 175.989 175.900 -0.074 0.000 1.178 1203 Y CA -0.759 57.287 58.100 -0.090 0.000 1.226 1203 Y CB -0.338 38.061 38.460 -0.102 0.000 1.144 1203 Y HN -0.120 nan 8.280 nan 0.000 0.528 1227 S N 1.939 117.592 115.700 -0.078 0.000 2.558 1227 S HA 0.134 4.604 4.470 0.000 0.000 0.291 1227 S C 0.603 175.183 174.600 -0.033 0.000 1.306 1227 S CA 0.346 58.524 58.200 -0.037 0.000 1.056 1227 S CB 0.065 63.268 63.200 0.006 0.000 0.836 1227 S HN 0.658 nan 8.310 nan 0.000 0.504 1228 Y N 2.307 122.585 120.300 -0.036 0.000 2.242 1228 Y HA -0.115 4.436 4.550 0.000 0.000 0.291 1228 Y C 2.230 178.129 175.900 -0.002 0.000 1.137 1228 Y CA 1.675 59.759 58.100 -0.027 0.000 1.181 1228 Y CB -0.003 38.442 38.460 -0.025 0.000 0.989 1228 Y HN 0.781 nan 8.280 nan 0.000 0.527 1229 D N -0.326 120.177 120.400 0.173 0.000 2.269 1229 D HA -0.131 4.509 4.640 0.000 0.000 0.208 1229 D C 1.721 178.071 176.300 0.082 0.000 0.963 1229 D CA 1.024 55.088 54.000 0.107 0.000 0.864 1229 D CB 0.104 40.946 40.800 0.070 0.000 0.936 1229 D HN 0.390 nan 8.370 nan 0.000 0.505 1230 E N -0.429 119.809 120.200 0.063 0.000 2.076 1230 E HA -0.063 4.287 4.350 0.000 0.000 0.190 1230 E C 2.191 178.829 176.600 0.064 0.000 0.979 1230 E CA 0.435 56.862 56.400 0.045 0.000 0.807 1230 E CB 0.101 29.806 29.700 0.008 0.000 0.761 1230 E HN 0.383 nan 8.360 nan 0.000 0.454 1231 I N 1.782 122.380 120.570 0.047 0.000 2.264 1231 I HA -0.269 3.901 4.170 0.000 0.000 0.248 1231 I C 1.744 177.949 176.117 0.146 0.000 1.111 1231 I CA 1.022 62.357 61.300 0.058 0.000 1.382 1231 I CB -0.177 37.825 38.000 0.003 0.000 1.060 1231 I HN 0.010 nan 8.210 nan 0.000 0.418 1232 D N 0.624 121.113 120.400 0.149 0.000 2.178 1232 D HA -0.160 4.480 4.640 0.000 0.000 0.202 1232 D C 1.796 178.156 176.300 0.099 0.000 0.974 1232 D CA 1.056 55.132 54.000 0.127 0.000 0.841 1232 D CB -0.309 40.551 40.800 0.100 0.000 0.953 1232 D HN 0.283 nan 8.370 nan 0.000 0.478 1233 D N -0.391 120.066 120.400 0.096 0.000 2.097 1233 D HA -0.168 4.473 4.640 0.000 0.000 0.195 1233 D C 1.932 178.283 176.300 0.085 0.000 0.989 1233 D CA 0.679 54.723 54.000 0.073 0.000 0.827 1233 D CB -0.376 40.465 40.800 0.069 0.000 0.966 1233 D HN 0.304 nan 8.370 nan 0.000 0.456 1234 Y N 1.301 121.599 120.300 -0.004 0.000 2.145 1234 Y HA -0.145 4.405 4.550 0.000 0.000 0.286 1234 Y C 2.273 178.159 175.900 -0.022 0.000 1.145 1234 Y CA 1.290 59.379 58.100 -0.018 0.000 1.148 1234 Y CB -0.308 38.137 38.460 -0.025 0.000 0.981 1234 Y HN -0.101 nan 8.280 nan 0.000 0.507 1235 L N 0.146 121.477 121.223 0.181 0.000 2.083 1235 L HA -0.202 4.138 4.340 0.000 0.000 0.209 1235 L C 1.894 178.751 176.870 -0.022 0.000 1.083 1235 L CA 1.631 56.519 54.840 0.080 0.000 0.752 1235 L CB -0.449 41.690 42.059 0.133 0.000 0.899 1235 L HN 0.277 nan 8.230 nan 0.000 0.433 1236 E N -0.110 120.085 120.200 -0.008 0.000 2.512 1236 E HA 0.016 4.366 4.350 0.000 0.000 0.195 1236 E C 1.183 177.744 176.600 -0.064 0.000 1.083 1236 E CA 0.450 56.833 56.400 -0.027 0.000 0.873 1236 E CB 0.044 29.741 29.700 -0.006 0.000 0.897 1236 E HN 0.549 nan 8.360 nan 0.000 0.514 1237 G N 2.187 110.914 108.800 -0.122 0.000 2.147 1237 G HA2 -0.313 3.647 3.960 0.000 0.000 0.244 1237 G HA3 -0.313 3.647 3.960 0.000 0.000 0.244 1237 G C 0.024 174.861 174.900 -0.105 0.000 1.005 1237 G CA 0.169 45.178 45.100 -0.152 0.000 0.713 1237 G HN 0.169 nan 8.290 nan 0.000 0.515 1238 K N 0.258 120.615 120.400 -0.072 0.000 2.126 1238 K HA 0.380 4.701 4.320 0.000 0.000 0.257 1238 K C 0.278 176.857 176.600 -0.035 0.000 1.007 1238 K CA -0.636 55.629 56.287 -0.038 0.000 0.928 1238 K CB 0.778 33.272 32.500 -0.009 0.000 1.013 1238 K HN 0.160 nan 8.250 nan 0.000 0.473 1239 E N 2.083 122.272 120.200 -0.019 0.000 2.299 1239 E HA 0.074 4.424 4.350 0.000 0.000 0.272 1239 E C -0.025 176.585 176.600 0.016 0.000 1.043 1239 E CA -0.051 56.344 56.400 -0.008 0.000 0.895 1239 E CB 0.757 30.453 29.700 -0.007 0.000 1.011 1239 E HN 0.366 nan 8.360 nan 0.000 0.432 1240 V N -0.482 119.454 119.914 0.037 0.000 3.181 1240 V HA 0.607 4.728 4.120 0.000 0.000 0.314 1240 V C 0.180 176.304 176.094 0.050 0.000 1.173 1240 V CA -1.220 61.117 62.300 0.062 0.000 1.052 1240 V CB 1.638 33.538 31.823 0.129 0.000 1.123 1240 V HN 0.589 nan 8.190 nan 0.000 0.454 1241 S N 0.387 116.112 115.700 0.043 0.000 2.537 1241 S HA 0.612 5.082 4.470 0.000 0.000 0.275 1241 S C 1.201 175.820 174.600 0.031 0.000 1.272 1241 S CA 0.025 58.242 58.200 0.028 0.000 1.050 1241 S CB 1.166 64.374 63.200 0.015 0.000 0.961 1241 S HN 1.849 nan 8.310 nan 0.000 0.496 1242 A N 3.332 126.167 122.820 0.026 0.000 1.986 1242 A HA -0.172 4.148 4.320 0.000 0.000 0.220 1242 A C 2.156 179.746 177.584 0.010 0.000 1.171 1242 A CA 1.861 53.913 52.037 0.024 0.000 0.640 1242 A CB -0.830 18.180 19.000 0.018 0.000 0.811 1242 A HN 0.955 nan 8.150 nan 0.000 0.451 1243 K N -0.082 120.319 120.400 0.003 0.000 2.001 1243 K HA -0.168 4.153 4.320 0.000 0.000 0.214 1243 K C 1.871 178.457 176.600 -0.023 0.000 1.050 1243 K CA 2.206 58.487 56.287 -0.009 0.000 0.934 1243 K CB -0.583 31.911 32.500 -0.009 0.000 0.718 1243 K HN 0.242 nan 8.250 nan 0.000 0.443 1244 V N 1.449 121.349 119.914 -0.024 0.000 2.295 1244 V HA -0.235 3.885 4.120 0.000 0.000 0.246 1244 V C 2.460 178.495 176.094 -0.098 0.000 1.049 1244 V CA 2.124 64.391 62.300 -0.055 0.000 1.024 1244 V CB -0.420 31.384 31.823 -0.031 0.000 0.648 1244 V HN 0.429 nan 8.190 nan 0.000 0.447 1245 S N -0.510 115.174 115.700 -0.028 0.000 2.359 1245 S HA -0.325 4.145 4.470 0.000 0.000 0.223 1245 S C 1.975 176.539 174.600 -0.059 0.000 1.039 1245 S CA 2.102 60.301 58.200 -0.001 0.000 1.042 1245 S CB -0.390 62.889 63.200 0.132 0.000 0.915 1245 S HN 0.724 nan 8.310 nan 0.000 0.439 1246 E N 0.987 121.172 120.200 -0.024 0.000 2.072 1246 E HA -0.096 4.254 4.350 0.000 0.000 0.191 1246 E C 2.209 178.783 176.600 -0.042 0.000 0.985 1246 E CA 0.857 57.246 56.400 -0.019 0.000 0.801 1246 E CB -0.247 29.451 29.700 -0.004 0.000 0.750 1246 E HN 0.490 nan 8.360 nan 0.000 0.452 1247 A N 0.890 123.672 122.820 -0.063 0.000 1.902 1247 A HA -0.165 4.156 4.320 0.000 0.000 0.217 1247 A C 2.168 179.695 177.584 -0.095 0.000 1.181 1247 A CA 1.060 53.057 52.037 -0.067 0.000 0.623 1247 A CB -0.632 18.324 19.000 -0.073 0.000 0.818 1247 A HN 0.280 nan 8.150 nan 0.000 0.443 1248 L N -0.869 120.244 121.223 -0.184 0.000 2.027 1248 L HA -0.197 4.144 4.340 0.000 0.000 0.206 1248 L C 2.569 179.347 176.870 -0.153 0.000 1.074 1248 L CA 1.737 56.421 54.840 -0.260 0.000 0.745 1248 L CB -0.622 41.066 42.059 -0.618 0.000 0.898 1248 L HN 0.473 nan 8.230 nan 0.000 0.433 1249 E N -0.194 119.929 120.200 -0.128 0.000 2.265 1249 E HA -0.250 4.100 4.350 0.000 0.000 0.196 1249 E C 2.077 178.729 176.600 0.086 0.000 0.996 1249 E CA 0.902 57.300 56.400 -0.004 0.000 0.832 1249 E CB 0.040 29.753 29.700 0.021 0.000 0.756 1249 E HN 0.333 nan 8.360 nan 0.000 0.491 1250 K N 0.946 121.375 120.400 0.048 0.000 2.098 1250 K HA -0.083 4.237 4.320 0.000 0.000 0.203 1250 K C 2.180 178.826 176.600 0.076 0.000 1.051 1250 K CA 0.548 56.872 56.287 0.063 0.000 0.957 1250 K CB 0.147 32.665 32.500 0.030 0.000 0.738 1250 K HN -0.130 nan 8.250 nan 0.000 0.447 1251 R N 0.362 120.894 120.500 0.055 0.000 2.096 1251 R HA -0.159 4.181 4.340 0.000 0.000 0.235 1251 R C 2.053 178.409 176.300 0.095 0.000 1.127 1251 R CA 1.498 57.631 56.100 0.054 0.000 0.968 1251 R CB -1.088 29.224 30.300 0.020 0.000 0.861 1251 R HN 0.368 nan 8.270 nan 0.000 0.440 1252 Y N 0.391 120.687 120.300 -0.007 0.000 2.089 1252 Y HA -0.221 4.329 4.550 0.000 0.000 0.282 1252 Y C 2.558 178.486 175.900 0.047 0.000 1.139 1252 Y CA 2.447 60.553 58.100 0.011 0.000 1.123 1252 Y CB -0.773 37.694 38.460 0.011 0.000 0.980 1252 Y HN 0.252 nan 8.280 nan 0.000 0.493 1253 S N -0.140 115.675 115.700 0.191 0.000 2.419 1253 S HA -0.256 4.214 4.470 0.000 0.000 0.233 1253 S C 2.092 176.753 174.600 0.102 0.000 1.016 1253 S CA 1.523 59.799 58.200 0.127 0.000 0.974 1253 S CB -0.617 62.691 63.200 0.179 0.000 0.786 1253 S HN 0.635 nan 8.310 nan 0.000 0.492 1254 M N 1.480 121.134 119.600 0.091 0.000 2.296 1254 M HA -0.044 4.436 4.480 0.000 0.000 0.265 1254 M C 1.536 177.918 176.300 0.136 0.000 1.064 1254 M CA 1.649 57.012 55.300 0.104 0.000 1.109 1254 M CB -0.381 32.263 32.600 0.072 0.000 1.396 1254 M HN 0.698 nan 8.290 nan 0.000 0.430 1255 T N -4.137 110.432 114.554 0.024 0.000 3.092 1255 T HA 0.105 4.455 4.350 0.000 0.000 0.258 1255 T C 1.016 175.561 174.700 -0.259 0.000 1.031 1255 T CA -0.069 61.974 62.100 -0.097 0.000 0.925 1255 T CB 0.178 68.936 68.868 -0.183 0.000 1.036 1255 T HN 0.142 nan 8.240 nan 0.000 0.544 1256 E N 2.775 122.885 120.200 -0.150 0.000 2.130 1256 E HA -0.280 4.070 4.350 0.000 0.000 0.196 1256 E C 2.059 178.396 176.600 -0.439 0.000 0.998 1256 E CA 1.798 58.020 56.400 -0.297 0.000 0.806 1256 E CB -0.465 29.194 29.700 -0.068 0.000 0.738 1256 E HN 0.841 nan 8.360 nan 0.000 0.459 1257 H N 0.106 119.136 119.070 -0.067 0.000 2.460 1257 H HA -0.080 4.476 4.556 0.000 0.000 0.297 1257 H C 1.295 176.550 175.328 -0.121 0.000 1.103 1257 H CA 1.561 57.623 56.048 0.022 0.000 1.292 1257 H CB -0.170 29.767 29.762 0.291 0.000 1.376 1257 H HN 0.164 nan 8.280 nan 0.000 0.531 1258 K N 0.434 120.344 120.400 -0.816 0.000 2.418 1258 K HA 0.077 4.398 4.320 0.000 0.000 0.195 1258 K C 1.874 178.362 176.600 -0.188 0.000 1.035 1258 K CA 0.106 56.087 56.287 -0.511 0.000 1.003 1258 K CB 0.398 32.502 32.500 -0.660 0.000 0.793 1258 K HN 0.208 nan 8.250 nan 0.000 0.494 1259 R N 0.324 120.653 120.500 -0.285 0.000 2.393 1259 R HA 0.100 4.440 4.340 0.000 0.000 0.244 1259 R C 0.044 176.175 176.300 -0.282 0.000 0.920 1259 R CA 0.165 56.133 56.100 -0.220 0.000 1.076 1259 R CB 0.559 30.698 30.300 -0.269 0.000 1.119 1259 R HN 0.077 nan 8.270 nan 0.000 0.524 1260 Q N -0.707 118.890 119.800 -0.339 0.000 2.587 1260 Q HA 0.317 4.657 4.340 0.000 0.000 0.293 1260 Q C -0.604 175.360 176.000 -0.060 0.000 1.083 1260 Q CA -0.915 54.703 55.803 -0.308 0.000 0.792 1260 Q CB 1.786 30.074 28.738 -0.749 0.000 1.484 1260 Q HN -0.144 nan 8.270 nan 0.000 0.446 1261 V N 1.884 121.827 119.914 0.049 0.000 2.953 1261 V HA 0.204 4.324 4.120 0.000 0.000 0.304 1261 V C -1.994 174.243 176.094 0.238 0.000 1.073 1261 V CA -1.336 61.052 62.300 0.147 0.000 1.064 1261 V CB 0.777 32.682 31.823 0.136 0.000 1.047 1261 V HN 0.624 nan 8.190 nan 0.000 0.478 1262 P HA 0.060 nan 4.420 nan 0.000 0.263 1262 P C -0.577 176.881 177.300 0.264 0.000 1.175 1262 P CA 0.284 63.530 63.100 0.244 0.000 0.761 1262 P CB 0.235 32.036 31.700 0.168 0.000 0.794 1263 A N 2.919 125.885 122.820 0.243 0.000 2.425 1263 A HA 0.507 4.828 4.320 0.000 0.000 0.249 1263 A C 0.528 178.124 177.584 0.021 0.000 1.084 1263 A CA 0.234 52.351 52.037 0.134 0.000 0.781 1263 A CB -0.107 18.733 19.000 -0.268 0.000 1.019 1263 A HN 0.583 nan 8.150 nan 0.000 0.490 1264 S N 1.958 117.722 115.700 0.106 0.000 2.667 1264 S HA 0.493 4.963 4.470 0.000 0.000 0.292 1264 S C 0.894 175.564 174.600 0.117 0.000 1.126 1264 S CA -0.136 58.120 58.200 0.092 0.000 0.881 1264 S CB 1.156 64.497 63.200 0.234 0.000 1.132 1264 S HN 0.990 nan 8.310 nan 0.000 0.492 1265 M N -0.493 119.073 119.600 -0.057 0.000 2.539 1265 M HA 0.133 4.613 4.480 0.000 0.000 0.261 1265 M C 0.243 176.455 176.300 -0.147 0.000 1.069 1265 M CA 1.547 56.790 55.300 -0.095 0.000 1.081 1265 M CB -1.134 31.249 32.600 -0.361 0.000 1.412 1265 M HN 0.602 nan 8.290 nan 0.000 0.482 1266 F N 1.115 121.161 119.950 0.159 0.000 2.797 1266 F HA 0.218 4.746 4.527 0.000 0.000 0.302 1266 F C 0.398 176.273 175.800 0.125 0.000 1.130 1266 F CA -0.391 57.678 58.000 0.115 0.000 1.387 1266 F CB -0.024 39.034 39.000 0.097 0.000 1.107 1266 F HN 0.133 nan 8.300 nan 0.000 0.577 1267 D N -0.131 120.452 120.400 0.305 0.000 2.268 1267 D HA 0.146 4.786 4.640 0.000 0.000 0.249 1267 D C 0.358 176.590 176.300 -0.114 0.000 1.008 1267 D CA -0.182 53.958 54.000 0.233 0.000 0.939 1267 D CB 1.616 42.644 40.800 0.381 0.000 1.170 1267 D HN 0.044 nan 8.370 nan 0.000 0.468 1268 D N -0.013 120.271 120.400 -0.193 0.000 2.489 1268 D HA -0.010 4.631 4.640 0.000 0.000 0.231 1268 D C 1.953 177.978 176.300 -0.458 0.000 1.114 1268 D CA -0.055 53.677 54.000 -0.447 0.000 0.842 1268 D CB 0.588 41.272 40.800 -0.192 0.000 1.133 1268 D HN 0.607 nan 8.370 nan 0.000 0.506 1269 W N 1.950 123.186 121.300 -0.107 0.000 2.359 1269 W HA -0.139 4.521 4.660 0.000 0.000 0.275 1269 W C 1.408 177.949 176.519 0.036 0.000 1.217 1269 W CA 0.445 57.785 57.345 -0.008 0.000 1.196 1269 W CB -1.431 28.077 29.460 0.080 0.000 1.129 1269 W HN 0.151 nan 8.180 nan 0.000 0.566 1270 W N 2.116 123.000 121.300 -0.693 0.000 3.139 1270 W HA 0.284 4.945 4.660 0.000 0.000 0.260 1270 W C 0.424 176.795 176.519 -0.246 0.000 1.312 1270 W CA -0.274 56.730 57.345 -0.568 0.000 1.606 1270 W CB -0.918 27.942 29.460 -1.000 0.000 1.118 1270 W HN -0.233 nan 8.180 nan 0.000 0.675 1271 K N 0.000 120.077 120.400 -0.538 0.000 2.780 1271 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1271 K CA 0.000 56.033 56.287 -0.424 0.000 0.838 1271 K CB 0.000 32.098 32.500 -0.670 0.000 1.064 1271 K HN 0.000 nan 8.250 nan 0.000 0.543