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 1wq5_1_B DATA FIRST_RESID 1001 DATA SEQUENCE MERYESLFAQ LKERKEGAFV PFVTLGDPGI EQSLKIIDTL IEAGADALEL DATA SEQUENCE GIPFSDPLXX XXXIQNATLR AFAAGVTPAQ CFEMLALIRQ KHPTIPIGLL DATA SEQUENCE MYANLVFNKG IDEFYAQCEK VGVDSVLVAD VPVEESAPFR QAALRHNVAP DATA SEQUENCE IFICPPNADD DLLRQIASYG RGYTYLLSRA GVTXXENRAA LPLNHLVAKL DATA SEQUENCE KEYNAAPPLQ GFGISAPDQV KAAIDAGAAG AISGSAIVKI IEQHINEPEK DATA SEQUENCE MLAALKVFVQ PMKAATRS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1001 M C 0.000 176.329 176.300 0.048 0.000 1.140 1001 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1001 M CB 0.000 32.613 32.600 0.021 0.000 1.302 1002 E N 1.958 122.195 120.200 0.061 0.000 2.207 1002 E HA 0.409 4.759 4.350 -0.000 0.000 0.250 1002 E C -0.054 176.587 176.600 0.069 0.000 0.890 1002 E CA -0.073 56.383 56.400 0.094 0.000 0.749 1002 E CB 1.085 30.866 29.700 0.136 0.000 1.193 1002 E HN 0.762 nan 8.360 nan 0.000 0.423 1003 R N 2.343 122.840 120.500 -0.004 0.000 2.103 1003 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 1003 R C 1.218 177.419 176.300 -0.165 0.000 1.142 1003 R CA 1.681 57.709 56.100 -0.119 0.000 0.960 1003 R CB -0.154 30.007 30.300 -0.230 0.000 0.858 1003 R HN 0.489 nan 8.270 nan 0.000 0.439 1004 Y N 0.840 121.134 120.300 -0.009 0.000 2.145 1004 Y HA -0.233 4.317 4.550 -0.000 0.000 0.286 1004 Y C 2.534 178.440 175.900 0.010 0.000 1.145 1004 Y CA 1.553 59.599 58.100 -0.088 0.000 1.148 1004 Y CB -0.447 38.101 38.460 0.146 0.000 0.981 1004 Y HN 0.189 nan 8.280 nan 0.000 0.507 1005 E N -0.112 120.277 120.200 0.316 0.000 2.038 1005 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 1005 E C 2.261 178.970 176.600 0.181 0.000 1.000 1005 E CA 1.888 58.461 56.400 0.288 0.000 0.803 1005 E CB -0.143 29.679 29.700 0.203 0.000 0.750 1005 E HN 0.382 nan 8.360 nan 0.000 0.448 1006 S N 0.875 116.627 115.700 0.087 0.000 2.359 1006 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 1006 S C 1.944 176.555 174.600 0.018 0.000 1.035 1006 S CA 1.274 59.500 58.200 0.043 0.000 1.018 1006 S CB -0.449 62.755 63.200 0.007 0.000 0.876 1006 S HN 0.326 nan 8.310 nan 0.000 0.448 1007 L N 0.973 122.156 121.223 -0.066 0.000 2.042 1007 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 1007 L C 1.894 178.737 176.870 -0.045 0.000 1.076 1007 L CA 1.745 56.506 54.840 -0.132 0.000 0.749 1007 L CB -0.624 41.250 42.059 -0.309 0.000 0.893 1007 L HN 0.293 nan 8.230 nan 0.000 0.432 1008 F N -0.719 119.279 119.950 0.080 0.000 2.333 1008 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 1008 F C 2.330 178.162 175.800 0.053 0.000 1.083 1008 F CA 0.454 58.499 58.000 0.076 0.000 1.395 1008 F CB -0.323 38.738 39.000 0.102 0.000 1.056 1008 F HN 0.274 nan 8.300 nan 0.000 0.529 1009 A N -0.687 122.261 122.820 0.213 0.000 1.935 1009 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 1009 A C 2.159 179.798 177.584 0.093 0.000 1.178 1009 A CA 0.583 52.699 52.037 0.132 0.000 0.640 1009 A CB -0.300 18.760 19.000 0.101 0.000 0.825 1009 A HN 0.189 nan 8.150 nan 0.000 0.447 1010 Q N 0.072 119.917 119.800 0.075 0.000 2.050 1010 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 1010 Q C 2.161 178.195 176.000 0.057 0.000 0.980 1010 Q CA 1.295 57.126 55.803 0.048 0.000 0.840 1010 Q CB -0.441 28.311 28.738 0.024 0.000 0.898 1010 Q HN 0.700 nan 8.270 nan 0.000 0.424 1011 L N 0.617 121.889 121.223 0.082 0.000 2.083 1011 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 1011 L C 2.625 179.550 176.870 0.091 0.000 1.083 1011 L CA 1.115 56.011 54.840 0.092 0.000 0.752 1011 L CB -0.436 41.707 42.059 0.140 0.000 0.899 1011 L HN 0.191 nan 8.230 nan 0.000 0.433 1012 K N 0.553 121.016 120.400 0.105 0.000 2.097 1012 K HA -0.241 4.079 4.320 -0.000 0.000 0.205 1012 K C 2.057 178.687 176.600 0.050 0.000 1.050 1012 K CA 1.566 57.897 56.287 0.074 0.000 0.938 1012 K CB 0.052 32.595 32.500 0.072 0.000 0.718 1012 K HN 0.322 nan 8.250 nan 0.000 0.442 1013 E N 0.548 120.777 120.200 0.049 0.000 2.106 1013 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 1013 E C 1.609 178.226 176.600 0.029 0.000 0.984 1013 E CA 0.907 57.328 56.400 0.035 0.000 0.806 1013 E CB 0.139 29.859 29.700 0.033 0.000 0.750 1013 E HN 0.235 nan 8.360 nan 0.000 0.458 1014 R N 0.192 120.712 120.500 0.032 0.000 2.313 1014 R HA 0.091 4.431 4.340 -0.000 0.000 0.199 1014 R C 0.203 176.518 176.300 0.024 0.000 0.958 1014 R CA 0.414 56.529 56.100 0.025 0.000 1.047 1014 R CB 0.114 30.429 30.300 0.025 0.000 0.955 1014 R HN 0.067 nan 8.270 nan 0.000 0.481 1015 K N 0.898 121.316 120.400 0.029 0.000 3.167 1015 K HA -0.185 4.135 4.320 -0.000 0.000 0.272 1015 K C -1.036 175.581 176.600 0.028 0.000 1.137 1015 K CA 0.906 57.208 56.287 0.025 0.000 0.800 1015 K CB -1.298 31.211 32.500 0.015 0.000 1.253 1015 K HN 0.397 nan 8.250 nan 0.000 0.497 1016 E N -0.212 120.012 120.200 0.041 0.000 2.238 1016 E HA 0.459 4.809 4.350 -0.000 0.000 0.267 1016 E C 0.481 177.124 176.600 0.072 0.000 0.887 1016 E CA -0.630 55.798 56.400 0.046 0.000 0.769 1016 E CB 1.837 31.562 29.700 0.042 0.000 1.187 1016 E HN 0.291 nan 8.360 nan 0.000 0.416 1017 G N 0.630 109.472 108.800 0.070 0.000 2.528 1017 G HA2 0.541 4.501 3.960 -0.000 0.000 0.289 1017 G HA3 0.541 4.501 3.960 -0.000 0.000 0.289 1017 G C -0.790 174.182 174.900 0.120 0.000 1.192 1017 G CA -0.435 44.723 45.100 0.098 0.000 0.921 1017 G HN 0.496 nan 8.290 nan 0.000 0.512 1018 A N -0.428 122.484 122.820 0.153 0.000 2.312 1018 A HA 0.653 4.973 4.320 -0.000 0.000 0.326 1018 A C -1.282 176.393 177.584 0.152 0.000 1.172 1018 A CA -0.552 51.561 52.037 0.127 0.000 0.821 1018 A CB 1.010 20.073 19.000 0.105 0.000 1.166 1018 A HN 0.775 nan 8.150 nan 0.000 0.493 1019 F N 3.256 123.196 119.950 -0.017 0.000 2.402 1019 F HA 0.573 5.100 4.527 0.000 0.000 0.355 1019 F C -0.809 174.977 175.800 -0.024 0.000 1.123 1019 F CA -1.123 56.862 58.000 -0.025 0.000 1.021 1019 F CB 1.589 40.559 39.000 -0.049 0.000 1.160 1019 F HN 0.230 nan 8.300 nan 0.000 0.451 1020 V N 8.651 128.148 119.914 -0.694 0.000 2.305 1020 V HA 0.377 4.497 4.120 -0.000 0.000 0.275 1020 V C -2.244 173.467 176.094 -0.638 0.000 1.020 1020 V CA -1.598 60.360 62.300 -0.569 0.000 0.811 1020 V CB 0.888 32.547 31.823 -0.275 0.000 1.031 1020 V HN 0.615 nan 8.190 nan 0.000 0.439 1021 P HA 0.341 nan 4.420 nan 0.000 0.276 1021 P C -1.062 176.209 177.300 -0.048 0.000 1.244 1021 P CA -0.289 62.624 63.100 -0.312 0.000 0.801 1021 P CB 1.509 33.104 31.700 -0.176 0.000 1.006 1022 F N 2.856 122.757 119.950 -0.081 0.000 2.532 1022 F HA 0.577 5.104 4.527 -0.000 0.000 0.321 1022 F C -1.228 174.550 175.800 -0.037 0.000 1.089 1022 F CA -0.712 57.257 58.000 -0.052 0.000 0.926 1022 F CB 1.632 40.617 39.000 -0.024 0.000 1.168 1022 F HN 0.306 nan 8.300 nan 0.000 0.459 1023 V N 0.904 120.246 119.914 -0.952 0.000 3.178 1023 V HA 0.611 4.731 4.120 -0.000 0.000 0.302 1023 V C -0.859 174.684 176.094 -0.919 0.000 1.262 1023 V CA -0.832 61.059 62.300 -0.680 0.000 1.030 1023 V CB 1.257 32.913 31.823 -0.279 0.000 1.074 1023 V HN 0.810 nan 8.190 nan 0.000 0.438 1024 T N 3.842 118.107 114.554 -0.481 0.000 2.771 1024 T HA 0.539 4.889 4.350 -0.000 0.000 0.291 1024 T C 0.097 174.671 174.700 -0.210 0.000 0.954 1024 T CA -0.192 61.726 62.100 -0.304 0.000 1.045 1024 T CB 0.728 69.541 68.868 -0.091 0.000 0.917 1024 T HN 0.656 nan 8.240 nan 0.000 0.484 1025 L N 2.985 124.091 121.223 -0.195 0.000 2.499 1025 L HA 0.296 4.636 4.340 -0.000 0.000 0.273 1025 L C 1.471 178.286 176.870 -0.092 0.000 1.195 1025 L CA 0.575 55.330 54.840 -0.143 0.000 0.882 1025 L CB 0.123 42.095 42.059 -0.146 0.000 1.133 1025 L HN 1.082 nan 8.230 nan 0.000 0.483 1026 G N 2.221 110.977 108.800 -0.073 0.000 2.132 1026 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.234 1026 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.234 1026 G C -0.246 174.631 174.900 -0.039 0.000 0.989 1026 G CA 0.099 45.170 45.100 -0.047 0.000 0.676 1026 G HN 0.694 nan 8.290 nan 0.000 0.522 1027 D N -0.025 120.346 120.400 -0.048 0.000 2.344 1027 D HA 0.577 5.217 4.640 -0.000 0.000 0.239 1027 D C -0.594 175.689 176.300 -0.028 0.000 1.064 1027 D CA -2.021 51.958 54.000 -0.034 0.000 0.829 1027 D CB 1.796 42.574 40.800 -0.038 0.000 1.129 1027 D HN 0.031 nan 8.370 nan 0.000 0.506 1028 P HA 0.232 nan 4.420 nan 0.000 0.251 1028 P C 0.153 177.447 177.300 -0.010 0.000 1.223 1028 P CA 0.020 63.115 63.100 -0.008 0.000 0.796 1028 P CB 0.750 32.450 31.700 0.001 0.000 1.068 1029 G N -0.791 108.001 108.800 -0.013 0.000 2.677 1029 G HA2 0.380 4.340 3.960 -0.000 0.000 0.291 1029 G HA3 0.380 4.340 3.960 -0.000 0.000 0.291 1029 G C 0.397 175.287 174.900 -0.016 0.000 1.435 1029 G CA -0.623 44.470 45.100 -0.012 0.000 0.826 1029 G HN -0.143 nan 8.290 nan 0.000 0.491 1030 I N 0.187 120.748 120.570 -0.015 0.000 2.127 1030 I HA -0.155 4.015 4.170 -0.000 0.000 0.241 1030 I C 2.558 178.666 176.117 -0.015 0.000 1.075 1030 I CA 1.154 62.444 61.300 -0.017 0.000 1.334 1030 I CB -0.010 37.984 38.000 -0.011 0.000 1.040 1030 I HN 0.446 nan 8.210 nan 0.000 0.405 1031 E N 0.376 120.571 120.200 -0.009 0.000 2.047 1031 E HA -0.274 4.076 4.350 -0.000 0.000 0.191 1031 E C 2.083 178.679 176.600 -0.007 0.000 0.987 1031 E CA 1.311 57.707 56.400 -0.006 0.000 0.799 1031 E CB -0.377 29.322 29.700 -0.003 0.000 0.752 1031 E HN 0.429 nan 8.360 nan 0.000 0.449 1032 Q N 0.842 120.638 119.800 -0.007 0.000 2.167 1032 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 1032 Q C 2.174 178.165 176.000 -0.015 0.000 0.970 1032 Q CA 1.638 57.436 55.803 -0.007 0.000 0.855 1032 Q CB -0.389 28.346 28.738 -0.004 0.000 0.911 1032 Q HN 0.098 nan 8.270 nan 0.000 0.438 1033 S N -0.809 114.878 115.700 -0.022 0.000 2.370 1033 S HA -0.105 4.365 4.470 -0.000 0.000 0.226 1033 S C 1.744 176.323 174.600 -0.035 0.000 1.033 1033 S CA 1.305 59.484 58.200 -0.036 0.000 1.011 1033 S CB -0.289 62.884 63.200 -0.045 0.000 0.852 1033 S HN 0.520 nan 8.310 nan 0.000 0.457 1034 L N 0.552 121.761 121.223 -0.023 0.000 2.093 1034 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 1034 L C 2.656 179.526 176.870 0.001 0.000 1.085 1034 L CA 1.284 56.117 54.840 -0.011 0.000 0.755 1034 L CB -0.398 41.660 42.059 -0.002 0.000 0.904 1034 L HN 0.268 nan 8.230 nan 0.000 0.435 1035 K N 0.227 120.626 120.400 -0.001 0.000 2.057 1035 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 1035 K C 2.072 178.671 176.600 -0.002 0.000 1.050 1035 K CA 1.190 57.479 56.287 0.004 0.000 0.935 1035 K CB -0.125 32.376 32.500 0.001 0.000 0.715 1035 K HN 0.195 nan 8.250 nan 0.000 0.439 1036 I N 1.156 121.719 120.570 -0.012 0.000 2.127 1036 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 1036 I C 2.204 178.305 176.117 -0.026 0.000 1.075 1036 I CA 1.413 62.703 61.300 -0.017 0.000 1.334 1036 I CB -0.269 37.715 38.000 -0.026 0.000 1.040 1036 I HN 0.141 nan 8.210 nan 0.000 0.405 1037 I N 0.444 120.988 120.570 -0.044 0.000 2.208 1037 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 1037 I C 2.058 178.124 176.117 -0.085 0.000 1.097 1037 I CA 1.404 62.658 61.300 -0.076 0.000 1.363 1037 I CB -0.628 37.319 38.000 -0.089 0.000 1.051 1037 I HN 0.283 nan 8.210 nan 0.000 0.413 1038 D N 0.400 120.787 120.400 -0.022 0.000 2.144 1038 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 1038 D C 2.171 178.472 176.300 0.002 0.000 0.984 1038 D CA 1.504 55.517 54.000 0.023 0.000 0.834 1038 D CB -0.246 40.619 40.800 0.107 0.000 0.955 1038 D HN 0.292 nan 8.370 nan 0.000 0.465 1039 T N 1.091 115.646 114.554 0.001 0.000 2.821 1039 T HA -0.019 4.331 4.350 -0.000 0.000 0.267 1039 T C 2.216 176.922 174.700 0.010 0.000 1.046 1039 T CA 0.340 62.444 62.100 0.008 0.000 1.139 1039 T CB -0.069 68.805 68.868 0.010 0.000 0.871 1039 T HN 0.116 nan 8.240 nan 0.000 0.454 1040 L N 0.324 121.546 121.223 -0.001 0.000 2.046 1040 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 1040 L C 2.385 179.249 176.870 -0.011 0.000 1.077 1040 L CA 1.205 56.057 54.840 0.020 0.000 0.747 1040 L CB -0.547 41.511 42.059 -0.001 0.000 0.896 1040 L HN 0.292 nan 8.230 nan 0.000 0.432 1041 I N -0.198 120.323 120.570 -0.082 0.000 2.163 1041 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 1041 I C 2.702 178.797 176.117 -0.036 0.000 1.081 1041 I CA 1.472 62.705 61.300 -0.112 0.000 1.353 1041 I CB -0.588 37.238 38.000 -0.290 0.000 1.054 1041 I HN 0.390 nan 8.210 nan 0.000 0.407 1042 E N 2.252 122.446 120.200 -0.009 0.000 2.219 1042 E HA -0.262 4.088 4.350 -0.000 0.000 0.198 1042 E C 1.990 178.595 176.600 0.009 0.000 0.998 1042 E CA 1.701 58.109 56.400 0.014 0.000 0.818 1042 E CB -0.005 29.709 29.700 0.024 0.000 0.741 1042 E HN 0.503 nan 8.360 nan 0.000 0.477 1043 A N 0.047 122.874 122.820 0.012 0.000 2.123 1043 A HA 0.254 4.574 4.320 -0.000 0.000 0.214 1043 A C 1.865 179.456 177.584 0.012 0.000 1.152 1043 A CA 1.144 53.188 52.037 0.012 0.000 0.728 1043 A CB 0.015 19.030 19.000 0.026 0.000 0.814 1043 A HN 0.544 nan 8.150 nan 0.000 0.464 1044 G N -2.588 106.230 108.800 0.030 0.000 2.613 1044 G HA2 0.266 4.226 3.960 -0.000 0.000 0.199 1044 G HA3 0.266 4.226 3.960 -0.000 0.000 0.199 1044 G C 0.363 175.324 174.900 0.102 0.000 0.991 1044 G CA -0.047 45.080 45.100 0.046 0.000 0.756 1044 G HN 1.305 nan 8.290 nan 0.000 0.515 1045 A N 0.809 123.688 122.820 0.099 0.000 2.548 1045 A HA 0.455 4.775 4.320 -0.000 0.000 0.247 1045 A C 1.143 178.711 177.584 -0.028 0.000 1.067 1045 A CA 1.114 53.177 52.037 0.043 0.000 0.757 1045 A CB 0.216 19.182 19.000 -0.057 0.000 0.996 1045 A HN 0.212 nan 8.150 nan 0.000 0.504 1046 D N 1.013 121.388 120.400 -0.041 0.000 2.240 1046 D HA 0.290 4.930 4.640 -0.000 0.000 0.206 1046 D C 0.809 177.023 176.300 -0.143 0.000 0.963 1046 D CA 1.729 55.685 54.000 -0.074 0.000 0.863 1046 D CB 0.345 41.117 40.800 -0.047 0.000 0.973 1046 D HN 0.741 nan 8.370 nan 0.000 0.501 1047 A N -0.190 122.530 122.820 -0.166 0.000 2.588 1047 A HA 0.690 5.010 4.320 -0.000 0.000 0.290 1047 A C -1.651 175.830 177.584 -0.172 0.000 1.136 1047 A CA -0.593 51.335 52.037 -0.182 0.000 0.681 1047 A CB 1.056 19.956 19.000 -0.166 0.000 1.282 1047 A HN 0.028 nan 8.150 nan 0.000 0.421 1048 L N 0.045 121.186 121.223 -0.136 0.000 2.370 1048 L HA 0.716 5.056 4.340 -0.000 0.000 0.266 1048 L C -0.699 176.143 176.870 -0.047 0.000 1.002 1048 L CA -0.651 54.117 54.840 -0.120 0.000 0.818 1048 L CB 2.175 44.154 42.059 -0.134 0.000 1.325 1048 L HN 0.816 nan 8.230 nan 0.000 0.418 1049 E N 2.830 123.008 120.200 -0.037 0.000 2.186 1049 E HA 0.488 4.838 4.350 -0.000 0.000 0.255 1049 E C -1.619 174.936 176.600 -0.075 0.000 0.881 1049 E CA -0.214 56.229 56.400 0.072 0.000 0.752 1049 E CB 1.018 30.850 29.700 0.219 0.000 1.176 1049 E HN 0.398 nan 8.360 nan 0.000 0.421 1050 L N 3.664 124.824 121.223 -0.106 0.000 2.280 1050 L HA 0.635 4.974 4.340 -0.000 0.000 0.287 1050 L C 0.808 177.546 176.870 -0.220 0.000 1.023 1050 L CA -1.151 53.528 54.840 -0.267 0.000 0.819 1050 L CB 1.844 43.786 42.059 -0.195 0.000 1.212 1050 L HN 0.589 nan 8.230 nan 0.000 0.420 1051 G N 4.428 112.979 108.800 -0.416 0.000 2.415 1051 G HA2 0.510 4.469 3.960 -0.000 0.000 0.269 1051 G HA3 0.510 4.469 3.960 -0.000 0.000 0.269 1051 G C -0.308 174.532 174.900 -0.099 0.000 1.209 1051 G CA -0.431 44.611 45.100 -0.096 0.000 0.835 1051 G HN 0.355 nan 8.290 nan 0.000 0.534 1052 I N 2.834 123.380 120.570 -0.041 0.000 2.362 1052 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 1052 I C -2.195 173.940 176.117 0.029 0.000 0.994 1052 I CA -2.331 58.944 61.300 -0.042 0.000 1.158 1052 I CB 1.514 39.476 38.000 -0.063 0.000 1.315 1052 I HN 0.255 nan 8.210 nan 0.000 0.451 1053 P HA 0.453 nan 4.420 nan 0.000 0.292 1053 P C -1.078 176.348 177.300 0.210 0.000 1.283 1053 P CA -0.362 62.801 63.100 0.105 0.000 0.835 1053 P CB 0.933 32.666 31.700 0.056 0.000 1.017 1054 F N 1.931 121.895 119.950 0.024 0.000 2.579 1054 F HA 0.274 4.801 4.527 -0.000 0.000 0.325 1054 F C 1.219 177.029 175.800 0.016 0.000 1.162 1054 F CA -0.943 57.072 58.000 0.025 0.000 0.946 1054 F CB 1.421 40.443 39.000 0.036 0.000 1.211 1054 F HN 0.333 nan 8.300 nan 0.000 0.447 1055 S N 2.435 117.991 115.700 -0.240 0.000 2.383 1055 S HA -0.076 4.394 4.470 -0.000 0.000 0.227 1055 S C 0.531 174.809 174.600 -0.537 0.000 1.026 1055 S CA 1.122 59.134 58.200 -0.312 0.000 0.981 1055 S CB -0.496 62.575 63.200 -0.215 0.000 0.818 1055 S HN 0.788 nan 8.310 nan 0.000 0.472 1056 D N 1.698 121.414 120.400 -1.140 0.000 2.760 1056 D HA -0.070 4.570 4.640 -0.000 0.000 0.244 1056 D C -2.608 173.447 176.300 -0.408 0.000 1.123 1056 D CA 0.262 53.643 54.000 -1.032 0.000 0.719 1056 D CB -1.380 39.016 40.800 -0.673 0.000 1.045 1056 D HN 0.389 nan 8.370 nan 0.000 0.426 1057 P HA 0.327 nan 4.420 nan 0.000 0.275 1057 P C 0.113 177.374 177.300 -0.064 0.000 1.228 1057 P CA -0.869 62.156 63.100 -0.126 0.000 0.786 1057 P CB 0.703 32.354 31.700 -0.083 0.000 0.927 1065 Q N 2.979 122.790 119.800 0.019 0.000 2.464 1065 Q HA -0.203 4.137 4.340 -0.000 0.000 0.286 1065 Q C -0.651 175.363 176.000 0.023 0.000 1.343 1065 Q CA 1.539 57.353 55.803 0.019 0.000 0.772 1065 Q CB -1.736 27.011 28.738 0.015 0.000 1.160 1065 Q HN 1.078 nan 8.270 nan 0.000 0.422 1066 N N -1.859 116.859 118.700 0.029 0.000 2.480 1066 N HA 0.543 5.283 4.740 -0.000 0.000 0.281 1066 N C 0.198 175.742 175.510 0.056 0.000 1.381 1066 N CA -0.083 52.990 53.050 0.038 0.000 0.903 1066 N CB 0.947 39.458 38.487 0.039 0.000 1.274 1066 N HN 0.308 nan 8.380 nan 0.000 0.505 1067 A N 0.351 123.201 122.820 0.050 0.000 2.304 1067 A HA 0.506 4.826 4.320 -0.000 0.000 0.271 1067 A C 1.123 178.749 177.584 0.072 0.000 1.091 1067 A CA 0.070 52.147 52.037 0.065 0.000 0.812 1067 A CB 0.789 19.817 19.000 0.047 0.000 1.056 1067 A HN 0.470 nan 8.150 nan 0.000 0.489 1068 T N -1.295 113.320 114.554 0.102 0.000 3.388 1068 T HA 0.448 4.798 4.350 -0.000 0.000 0.254 1068 T C 0.139 174.877 174.700 0.064 0.000 1.002 1068 T CA 0.059 62.201 62.100 0.069 0.000 1.164 1068 T CB -0.313 68.587 68.868 0.052 0.000 1.184 1068 T HN 0.462 nan 8.240 nan 0.000 0.399 1069 L N 0.785 122.077 121.223 0.115 0.000 2.434 1069 L HA 0.574 4.914 4.340 -0.000 0.000 0.260 1069 L C 0.905 177.843 176.870 0.113 0.000 0.983 1069 L CA -1.156 53.741 54.840 0.096 0.000 0.820 1069 L CB 2.904 45.014 42.059 0.085 0.000 1.361 1069 L HN 0.000 nan 8.230 nan 0.000 0.410 1070 R N 1.072 121.615 120.500 0.071 0.000 2.193 1070 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 1070 R C 1.592 177.929 176.300 0.062 0.000 1.110 1070 R CA 1.365 57.498 56.100 0.055 0.000 0.988 1070 R CB -0.104 30.218 30.300 0.036 0.000 0.871 1070 R HN 0.765 nan 8.270 nan 0.000 0.458 1071 A N -0.420 122.453 122.820 0.088 0.000 2.208 1071 A HA -0.026 4.294 4.320 -0.000 0.000 0.209 1071 A C 1.061 178.743 177.584 0.164 0.000 1.161 1071 A CA 0.374 52.469 52.037 0.097 0.000 0.782 1071 A CB 0.026 19.079 19.000 0.089 0.000 0.816 1071 A HN 0.303 nan 8.150 nan 0.000 0.477 1072 F N -0.063 119.886 119.950 -0.001 0.000 2.805 1072 F HA 0.599 5.126 4.527 -0.000 0.000 0.317 1072 F C 0.762 176.560 175.800 -0.004 0.000 1.146 1072 F CA -0.844 57.154 58.000 -0.003 0.000 1.265 1072 F CB -0.178 38.819 39.000 -0.005 0.000 0.992 1072 F HN 0.160 nan 8.300 nan 0.000 0.511 1073 A N 1.003 123.783 122.820 -0.067 0.000 2.371 1073 A HA 0.673 4.993 4.320 -0.000 0.000 0.257 1073 A C 0.509 177.981 177.584 -0.188 0.000 1.089 1073 A CA 0.028 52.008 52.037 -0.095 0.000 0.794 1073 A CB -0.022 18.960 19.000 -0.029 0.000 1.029 1073 A HN 0.484 nan 8.150 nan 0.000 0.488 1074 A N 1.411 124.133 122.820 -0.164 0.000 2.466 1074 A HA 0.509 4.829 4.320 -0.000 0.000 0.238 1074 A C 1.032 178.556 177.584 -0.099 0.000 1.074 1074 A CA 0.361 52.302 52.037 -0.160 0.000 0.774 1074 A CB -0.353 18.581 19.000 -0.110 0.000 1.015 1074 A HN 1.645 nan 8.150 nan 0.000 0.498 1075 G N -0.619 108.129 108.800 -0.087 0.000 2.508 1075 G HA2 0.494 4.453 3.960 -0.000 0.000 0.278 1075 G HA3 0.494 4.453 3.960 -0.000 0.000 0.278 1075 G C 0.435 175.326 174.900 -0.015 0.000 1.389 1075 G CA -0.032 45.041 45.100 -0.046 0.000 1.050 1075 G HN 1.846 nan 8.290 nan 0.000 0.522 1076 V N -1.084 118.829 119.914 -0.003 0.000 2.953 1076 V HA 0.366 4.486 4.120 -0.000 0.000 0.304 1076 V C 0.817 176.937 176.094 0.044 0.000 1.138 1076 V CA 0.170 62.477 62.300 0.013 0.000 1.266 1076 V CB -0.305 31.519 31.823 0.001 0.000 0.923 1076 V HN 1.015 nan 8.190 nan 0.000 0.505 1077 T N 1.010 115.599 114.554 0.059 0.000 2.912 1077 T HA 0.551 4.901 4.350 -0.000 0.000 0.280 1077 T C -1.756 173.017 174.700 0.121 0.000 0.989 1077 T CA -1.680 60.484 62.100 0.107 0.000 0.995 1077 T CB 1.535 70.461 68.868 0.096 0.000 1.077 1077 T HN 0.483 nan 8.240 nan 0.000 0.531 1078 P HA -0.023 nan 4.420 nan 0.000 0.215 1078 P C 1.738 179.186 177.300 0.248 0.000 1.157 1078 P CA 1.622 64.838 63.100 0.193 0.000 0.868 1078 P CB -0.360 31.461 31.700 0.201 0.000 0.788 1079 A N -0.399 122.537 122.820 0.192 0.000 1.908 1079 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 1079 A C 2.228 179.892 177.584 0.132 0.000 1.181 1079 A CA 1.873 54.009 52.037 0.165 0.000 0.627 1079 A CB -1.428 17.628 19.000 0.094 0.000 0.818 1079 A HN 0.217 nan 8.150 nan 0.000 0.445 1080 Q N -1.337 118.515 119.800 0.087 0.000 2.167 1080 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 1080 Q C 2.228 178.239 176.000 0.019 0.000 0.970 1080 Q CA 1.439 57.270 55.803 0.047 0.000 0.855 1080 Q CB -0.384 28.372 28.738 0.030 0.000 0.911 1080 Q HN 0.775 nan 8.270 nan 0.000 0.438 1081 C N -0.425 118.873 119.300 -0.004 0.000 2.453 1081 C HA -0.082 4.378 4.460 -0.000 0.000 0.277 1081 C C 2.208 177.091 174.990 -0.178 0.000 1.262 1081 C CA 0.415 59.360 59.018 -0.120 0.000 1.718 1081 C CB -0.924 26.696 27.740 -0.199 0.000 2.031 1081 C HN 0.470 nan 8.230 nan 0.000 0.480 1082 F N 1.057 120.986 119.950 -0.035 0.000 2.216 1082 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 1082 F C 2.482 178.254 175.800 -0.048 0.000 1.085 1082 F CA 1.807 59.772 58.000 -0.059 0.000 1.326 1082 F CB -0.418 38.534 39.000 -0.080 0.000 1.027 1082 F HN 0.344 nan 8.300 nan 0.000 0.497 1083 E N 0.296 120.568 120.200 0.120 0.000 2.051 1083 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 1083 E C 2.228 178.842 176.600 0.023 0.000 0.991 1083 E CA 1.399 57.836 56.400 0.062 0.000 0.799 1083 E CB -0.090 29.637 29.700 0.045 0.000 0.748 1083 E HN 0.364 nan 8.360 nan 0.000 0.449 1084 M N 0.318 119.915 119.600 -0.005 0.000 2.080 1084 M HA -0.203 4.277 4.480 -0.000 0.000 0.260 1084 M C 2.403 178.684 176.300 -0.032 0.000 1.068 1084 M CA 1.351 56.636 55.300 -0.026 0.000 1.109 1084 M CB -0.309 32.261 32.600 -0.051 0.000 1.342 1084 M HN 0.182 nan 8.290 nan 0.000 0.405 1085 L N -0.088 121.100 121.223 -0.059 0.000 2.012 1085 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 1085 L C 2.865 179.731 176.870 -0.008 0.000 1.073 1085 L CA 1.402 56.206 54.840 -0.059 0.000 0.748 1085 L CB -0.974 41.018 42.059 -0.112 0.000 0.891 1085 L HN 0.339 nan 8.230 nan 0.000 0.431 1086 A N -0.090 122.742 122.820 0.020 0.000 1.902 1086 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 1086 A C 2.257 179.846 177.584 0.009 0.000 1.181 1086 A CA 1.439 53.489 52.037 0.022 0.000 0.623 1086 A CB -0.676 18.343 19.000 0.032 0.000 0.818 1086 A HN 0.364 nan 8.150 nan 0.000 0.443 1087 L N -0.551 120.676 121.223 0.006 0.000 2.093 1087 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 1087 L C 2.453 179.330 176.870 0.011 0.000 1.085 1087 L CA 1.132 55.973 54.840 0.001 0.000 0.755 1087 L CB -0.455 41.604 42.059 -0.000 0.000 0.904 1087 L HN 0.398 nan 8.230 nan 0.000 0.435 1088 I N -0.589 120.000 120.570 0.031 0.000 2.179 1088 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 1088 I C 2.782 178.961 176.117 0.104 0.000 1.088 1088 I CA 1.002 62.361 61.300 0.097 0.000 1.357 1088 I CB -0.289 37.739 38.000 0.046 0.000 1.051 1088 I HN 0.212 nan 8.210 nan 0.000 0.409 1089 R N 1.306 121.829 120.500 0.039 0.000 2.083 1089 R HA -0.259 4.081 4.340 -0.000 0.000 0.237 1089 R C 2.318 178.620 176.300 0.004 0.000 1.137 1089 R CA 1.933 58.047 56.100 0.023 0.000 0.951 1089 R CB -0.557 29.746 30.300 0.006 0.000 0.851 1089 R HN 0.260 nan 8.270 nan 0.000 0.434 1090 Q N 0.600 120.393 119.800 -0.012 0.000 2.112 1090 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 1090 Q C 1.867 177.816 176.000 -0.086 0.000 0.987 1090 Q CA 2.344 58.124 55.803 -0.038 0.000 0.858 1090 Q CB -0.179 28.539 28.738 -0.033 0.000 0.905 1090 Q HN 0.391 nan 8.270 nan 0.000 0.420 1091 K N -1.313 119.003 120.400 -0.138 0.000 2.167 1091 K HA -0.059 4.260 4.320 -0.000 0.000 0.203 1091 K C -0.128 176.153 176.600 -0.532 0.000 1.052 1091 K CA 0.754 56.834 56.287 -0.344 0.000 0.956 1091 K CB 0.238 32.471 32.500 -0.445 0.000 0.735 1091 K HN 0.362 nan 8.250 nan 0.000 0.451 1092 H N 0.292 119.341 119.070 -0.036 0.000 2.675 1092 H HA 0.147 4.703 4.556 -0.000 0.000 0.258 1092 H C -2.157 173.142 175.328 -0.048 0.000 1.271 1092 H CA -1.778 54.244 56.048 -0.042 0.000 1.462 1092 H CB 1.591 31.324 29.762 -0.049 0.000 1.467 1092 H HN 0.162 nan 8.280 nan 0.000 0.501 1093 P HA -0.110 nan 4.420 nan 0.000 0.221 1093 P C 1.343 178.635 177.300 -0.014 0.000 1.150 1093 P CA 1.126 64.226 63.100 0.000 0.000 0.800 1093 P CB 0.257 31.948 31.700 -0.015 0.000 0.787 1094 T N -4.171 110.374 114.554 -0.016 0.000 3.040 1094 T HA 0.184 4.534 4.350 -0.000 0.000 0.250 1094 T C 0.900 175.544 174.700 -0.092 0.000 1.058 1094 T CA -0.385 61.685 62.100 -0.049 0.000 0.988 1094 T CB -0.556 68.287 68.868 -0.041 0.000 0.993 1094 T HN -0.009 nan 8.240 nan 0.000 0.519 1095 I N 3.549 124.070 120.570 -0.081 0.000 2.533 1095 I HA 0.276 4.445 4.170 -0.000 0.000 0.284 1095 I C -2.526 173.467 176.117 -0.207 0.000 1.109 1095 I CA -2.724 58.492 61.300 -0.141 0.000 1.412 1095 I CB 1.155 39.078 38.000 -0.129 0.000 1.396 1095 I HN -0.009 nan 8.210 nan 0.000 0.543 1096 P HA 0.161 nan 4.420 nan 0.000 0.268 1096 P C -0.955 176.160 177.300 -0.309 0.000 1.204 1096 P CA 0.324 63.101 63.100 -0.538 0.000 0.768 1096 P CB 0.381 31.425 31.700 -1.094 0.000 0.842 1097 I N 3.019 123.470 120.570 -0.198 0.000 2.420 1097 I HA 0.400 4.570 4.170 -0.000 0.000 0.282 1097 I C 0.668 176.830 176.117 0.074 0.000 1.019 1097 I CA -0.313 60.952 61.300 -0.059 0.000 1.130 1097 I CB 1.728 39.693 38.000 -0.059 0.000 1.262 1097 I HN 0.357 nan 8.210 nan 0.000 0.454 1098 G N 6.877 115.776 108.800 0.166 0.000 2.400 1098 G HA2 0.759 4.719 3.960 -0.000 0.000 0.333 1098 G HA3 0.759 4.719 3.960 -0.000 0.000 0.333 1098 G C -0.821 174.168 174.900 0.147 0.000 1.143 1098 G CA -0.534 44.730 45.100 0.274 0.000 0.914 1098 G HN 0.400 nan 8.290 nan 0.000 0.480 1099 L N 0.817 122.116 121.223 0.126 0.000 2.331 1099 L HA 0.608 4.948 4.340 -0.000 0.000 0.275 1099 L C -0.690 176.225 176.870 0.076 0.000 1.022 1099 L CA -1.021 53.855 54.840 0.061 0.000 0.812 1099 L CB 1.994 44.072 42.059 0.031 0.000 1.257 1099 L HN 0.332 nan 8.230 nan 0.000 0.435 1100 L N 4.910 126.168 121.223 0.059 0.000 2.372 1100 L HA 0.698 5.038 4.340 -0.000 0.000 0.274 1100 L C -0.483 176.354 176.870 -0.056 0.000 0.988 1100 L CA -0.080 54.775 54.840 0.025 0.000 0.833 1100 L CB 1.310 43.459 42.059 0.149 0.000 1.236 1100 L HN 0.735 nan 8.230 nan 0.000 0.410 1101 M N 2.310 121.809 119.600 -0.168 0.000 3.008 1101 M HA 0.501 4.981 4.480 -0.000 0.000 0.271 1101 M C -1.669 174.438 176.300 -0.321 0.000 1.265 1101 M CA -0.881 54.290 55.300 -0.216 0.000 0.817 1101 M CB 2.010 34.531 32.600 -0.133 0.000 1.638 1101 M HN 0.346 nan 8.290 nan 0.000 0.479 1102 Y N -0.216 120.028 120.300 -0.093 0.000 2.488 1102 Y HA 0.652 5.202 4.550 -0.000 0.000 0.325 1102 Y C 1.393 177.182 175.900 -0.186 0.000 1.204 1102 Y CA -0.399 57.638 58.100 -0.105 0.000 1.229 1102 Y CB 2.050 40.496 38.460 -0.024 0.000 1.274 1102 Y HN 0.888 nan 8.280 nan 0.000 0.493 1103 A N 1.305 124.126 122.820 0.002 0.000 2.019 1103 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 1103 A C 1.803 179.223 177.584 -0.274 0.000 1.164 1103 A CA 1.849 53.722 52.037 -0.274 0.000 0.644 1103 A CB -0.706 18.120 19.000 -0.290 0.000 0.805 1103 A HN 0.946 nan 8.150 nan 0.000 0.449 1104 N N -0.316 118.418 118.700 0.056 0.000 2.069 1104 N HA -0.218 4.522 4.740 -0.000 0.000 0.196 1104 N C 1.495 177.030 175.510 0.041 0.000 1.024 1104 N CA 1.816 54.994 53.050 0.213 0.000 0.869 1104 N CB -0.366 38.313 38.487 0.320 0.000 1.035 1104 N HN 0.428 nan 8.380 nan 0.000 0.434 1105 L N -0.144 120.928 121.223 -0.250 0.000 2.093 1105 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 1105 L C 1.851 178.379 176.870 -0.570 0.000 1.085 1105 L CA 1.138 55.554 54.840 -0.706 0.000 0.755 1105 L CB -0.440 41.168 42.059 -0.752 0.000 0.904 1105 L HN 0.008 nan 8.230 nan 0.000 0.435 1106 V N -0.542 118.954 119.914 -0.696 0.000 2.343 1106 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 1106 V C 2.339 178.267 176.094 -0.277 0.000 1.051 1106 V CA 2.283 64.129 62.300 -0.756 0.000 1.036 1106 V CB -0.880 30.515 31.823 -0.713 0.000 0.654 1106 V HN 0.380 nan 8.190 nan 0.000 0.451 1107 F N 0.605 120.490 119.950 -0.109 0.000 2.102 1107 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 1107 F C 2.507 178.289 175.800 -0.029 0.000 1.105 1107 F CA 1.876 59.854 58.000 -0.037 0.000 1.239 1107 F CB -0.476 38.539 39.000 0.025 0.000 0.991 1107 F HN 0.221 nan 8.300 nan 0.000 0.474 1108 N N 0.355 119.147 118.700 0.153 0.000 2.137 1108 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 1108 N C 1.545 177.091 175.510 0.060 0.000 1.017 1108 N CA 1.353 54.468 53.050 0.109 0.000 0.859 1108 N CB -0.004 38.522 38.487 0.065 0.000 1.002 1108 N HN -0.034 nan 8.380 nan 0.000 0.428 1109 K N -0.916 119.493 120.400 0.015 0.000 2.242 1109 K HA 0.331 4.651 4.320 -0.000 0.000 0.200 1109 K C -0.171 176.460 176.600 0.052 0.000 1.050 1109 K CA 0.672 56.981 56.287 0.036 0.000 0.981 1109 K CB 0.631 33.172 32.500 0.069 0.000 0.795 1109 K HN 0.267 nan 8.250 nan 0.000 0.477 1110 G N 0.084 108.926 108.800 0.070 0.000 3.055 1110 G HA2 -0.128 3.831 3.960 -0.000 0.000 0.685 1110 G HA3 -0.128 3.831 3.960 -0.000 0.000 0.685 1110 G C 0.396 175.343 174.900 0.078 0.000 1.212 1110 G CA -0.434 44.711 45.100 0.076 0.000 0.822 1110 G HN 0.024 nan 8.290 nan 0.000 0.610 1111 I N 0.892 121.496 120.570 0.056 0.000 2.091 1111 I HA -0.204 3.966 4.170 -0.000 0.000 0.239 1111 I C 2.509 178.738 176.117 0.187 0.000 1.061 1111 I CA 2.253 63.575 61.300 0.037 0.000 1.317 1111 I CB -0.257 37.658 38.000 -0.142 0.000 1.031 1111 I HN 0.773 nan 8.210 nan 0.000 0.401 1112 D N 1.028 121.500 120.400 0.121 0.000 2.104 1112 D HA -0.279 4.361 4.640 -0.000 0.000 0.194 1112 D C 1.981 178.316 176.300 0.058 0.000 0.994 1112 D CA 1.849 55.939 54.000 0.150 0.000 0.830 1112 D CB -0.016 40.863 40.800 0.131 0.000 0.959 1112 D HN 0.535 nan 8.370 nan 0.000 0.452 1113 E N -0.885 119.329 120.200 0.023 0.000 2.274 1113 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 1113 E C 1.895 178.417 176.600 -0.129 0.000 0.996 1113 E CA 0.567 56.923 56.400 -0.074 0.000 0.840 1113 E CB -0.883 28.790 29.700 -0.046 0.000 0.772 1113 E HN 0.509 nan 8.360 nan 0.000 0.491 1114 F N 0.148 119.996 119.950 -0.169 0.000 2.163 1114 F HA -0.064 4.463 4.527 -0.000 0.000 0.297 1114 F C 1.424 177.043 175.800 -0.302 0.000 1.094 1114 F CA 1.171 59.024 58.000 -0.245 0.000 1.290 1114 F CB -0.103 38.752 39.000 -0.242 0.000 1.017 1114 F HN -0.062 nan 8.300 nan 0.000 0.483 1115 Y N 0.281 120.483 120.300 -0.164 0.000 2.293 1115 Y HA -0.059 4.491 4.550 -0.000 0.000 0.291 1115 Y C 2.551 178.149 175.900 -0.504 0.000 1.137 1115 Y CA 1.137 59.084 58.100 -0.254 0.000 1.202 1115 Y CB -1.015 37.420 38.460 -0.041 0.000 0.990 1115 Y HN 0.174 nan 8.280 nan 0.000 0.537 1116 A N -0.408 122.025 122.820 -0.644 0.000 1.933 1116 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 1116 A C 2.151 179.507 177.584 -0.380 0.000 1.175 1116 A CA 1.399 53.030 52.037 -0.677 0.000 0.628 1116 A CB -0.393 18.282 19.000 -0.542 0.000 0.814 1116 A HN 0.318 nan 8.150 nan 0.000 0.444 1117 Q N -0.621 118.886 119.800 -0.488 0.000 2.083 1117 Q HA -0.133 4.207 4.340 -0.000 0.000 0.198 1117 Q C 2.381 178.113 176.000 -0.447 0.000 0.969 1117 Q CA 1.556 56.993 55.803 -0.611 0.000 0.838 1117 Q CB -0.705 27.380 28.738 -1.088 0.000 0.900 1117 Q HN 0.740 nan 8.270 nan 0.000 0.436 1118 C N 0.753 119.821 119.300 -0.387 0.000 2.429 1118 C HA -0.136 4.324 4.460 -0.000 0.000 0.277 1118 C C 2.640 177.605 174.990 -0.041 0.000 1.262 1118 C CA 0.986 59.938 59.018 -0.109 0.000 1.733 1118 C CB -0.847 26.771 27.740 -0.203 0.000 2.010 1118 C HN 0.619 nan 8.230 nan 0.000 0.483 1119 E N 1.359 121.525 120.200 -0.057 0.000 2.051 1119 E HA -0.276 4.074 4.350 -0.000 0.000 0.192 1119 E C 2.229 178.824 176.600 -0.008 0.000 0.991 1119 E CA 1.390 57.796 56.400 0.010 0.000 0.799 1119 E CB -0.240 29.497 29.700 0.062 0.000 0.748 1119 E HN 0.635 nan 8.360 nan 0.000 0.449 1120 K N 0.568 120.935 120.400 -0.056 0.000 2.057 1120 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 1120 K C 2.062 178.649 176.600 -0.021 0.000 1.049 1120 K CA 1.650 57.909 56.287 -0.047 0.000 0.931 1120 K CB -0.046 32.399 32.500 -0.090 0.000 0.714 1120 K HN 0.244 nan 8.250 nan 0.000 0.440 1121 V N -3.183 116.730 119.914 -0.002 0.000 3.461 1121 V HA 0.309 4.429 4.120 -0.000 0.000 0.267 1121 V C 1.091 177.202 176.094 0.029 0.000 1.186 1121 V CA 0.850 63.173 62.300 0.038 0.000 1.154 1121 V CB -0.052 31.849 31.823 0.129 0.000 0.802 1121 V HN 0.506 nan 8.190 nan 0.000 0.474 1122 G N -0.433 108.380 108.800 0.021 0.000 2.201 1122 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.212 1122 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.212 1122 G C 0.111 175.020 174.900 0.015 0.000 0.994 1122 G CA -0.113 44.995 45.100 0.014 0.000 0.644 1122 G HN 0.695 nan 8.290 nan 0.000 0.508 1123 V N 1.650 121.579 119.914 0.024 0.000 2.843 1123 V HA 0.100 4.220 4.120 -0.000 0.000 0.305 1123 V C 1.317 177.448 176.094 0.062 0.000 1.120 1123 V CA 1.430 63.748 62.300 0.029 0.000 1.254 1123 V CB 1.002 32.840 31.823 0.025 0.000 0.901 1123 V HN 0.380 nan 8.190 nan 0.000 0.503 1124 D N 1.242 121.692 120.400 0.084 0.000 2.324 1124 D HA 0.099 4.739 4.640 -0.000 0.000 0.212 1124 D C 0.721 177.192 176.300 0.286 0.000 0.984 1124 D CA 0.985 55.071 54.000 0.144 0.000 0.885 1124 D CB 0.789 41.600 40.800 0.020 0.000 0.996 1124 D HN 0.713 nan 8.370 nan 0.000 0.505 1125 S N -0.499 115.383 115.700 0.304 0.000 2.570 1125 S HA 0.617 5.087 4.470 -0.000 0.000 0.270 1125 S C -1.026 173.694 174.600 0.200 0.000 1.149 1125 S CA -0.790 57.571 58.200 0.268 0.000 0.837 1125 S CB 2.586 65.966 63.200 0.300 0.000 1.124 1125 S HN -0.163 nan 8.310 nan 0.000 0.465 1126 V N 1.630 121.638 119.914 0.157 0.000 2.686 1126 V HA 0.658 4.778 4.120 -0.000 0.000 0.306 1126 V C -1.483 174.621 176.094 0.017 0.000 1.065 1126 V CA -0.610 61.769 62.300 0.131 0.000 0.894 1126 V CB 1.616 33.571 31.823 0.219 0.000 1.004 1126 V HN 0.916 nan 8.190 nan 0.000 0.424 1127 L N 6.472 127.679 121.223 -0.027 0.000 2.353 1127 L HA 0.615 4.955 4.340 -0.000 0.000 0.270 1127 L C -0.530 176.229 176.870 -0.185 0.000 1.003 1127 L CA -0.111 54.649 54.840 -0.133 0.000 0.862 1127 L CB 1.536 43.546 42.059 -0.082 0.000 1.221 1127 L HN 0.455 nan 8.230 nan 0.000 0.430 1128 V N 5.923 125.682 119.914 -0.259 0.000 2.356 1128 V HA 0.346 4.466 4.120 -0.000 0.000 0.258 1128 V C 1.515 177.445 176.094 -0.274 0.000 1.065 1128 V CA 0.298 62.411 62.300 -0.312 0.000 0.935 1128 V CB 0.238 31.749 31.823 -0.519 0.000 1.061 1128 V HN 0.917 nan 8.190 nan 0.000 0.484 1129 A N 4.050 126.728 122.820 -0.238 0.000 1.969 1129 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 1129 A C 1.585 179.166 177.584 -0.005 0.000 1.169 1129 A CA 1.455 53.390 52.037 -0.170 0.000 0.635 1129 A CB -0.193 18.634 19.000 -0.288 0.000 0.810 1129 A HN 0.889 nan 8.150 nan 0.000 0.445 1130 D N -0.447 120.016 120.400 0.105 0.000 2.434 1130 D HA 0.200 4.840 4.640 -0.000 0.000 0.232 1130 D C -0.358 175.957 176.300 0.025 0.000 1.166 1130 D CA -0.036 54.044 54.000 0.134 0.000 0.830 1130 D CB -0.112 40.817 40.800 0.215 0.000 0.960 1130 D HN 0.084 nan 8.370 nan 0.000 0.497 1131 V N 1.279 121.159 119.914 -0.058 0.000 2.444 1131 V HA 0.335 4.455 4.120 -0.000 0.000 0.294 1131 V C -2.193 173.907 176.094 0.010 0.000 1.022 1131 V CA -1.568 60.691 62.300 -0.068 0.000 0.850 1131 V CB 1.995 33.628 31.823 -0.317 0.000 0.992 1131 V HN -0.034 nan 8.190 nan 0.000 0.426 1132 P HA 0.145 nan 4.420 nan 0.000 0.272 1132 P C 1.057 178.433 177.300 0.127 0.000 1.223 1132 P CA -0.316 62.834 63.100 0.084 0.000 0.784 1132 P CB 0.813 32.556 31.700 0.073 0.000 0.923 1133 V N 0.077 120.070 119.914 0.133 0.000 2.490 1133 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 1133 V C 1.440 177.609 176.094 0.125 0.000 1.061 1133 V CA 1.860 64.243 62.300 0.138 0.000 1.064 1133 V CB -1.394 30.443 31.823 0.023 0.000 0.670 1133 V HN 0.644 nan 8.190 nan 0.000 0.461 1134 E N 1.352 121.610 120.200 0.097 0.000 2.461 1134 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 1134 E C 0.564 177.224 176.600 0.100 0.000 1.129 1134 E CA 0.863 57.317 56.400 0.090 0.000 0.902 1134 E CB -0.306 29.432 29.700 0.063 0.000 0.963 1134 E HN 0.906 nan 8.360 nan 0.000 0.503 1135 E N -0.089 120.188 120.200 0.128 0.000 2.933 1135 E HA 0.033 4.383 4.350 -0.000 0.000 0.175 1135 E C 0.292 177.029 176.600 0.229 0.000 0.932 1135 E CA 0.276 56.770 56.400 0.157 0.000 1.340 1135 E CB 0.743 30.537 29.700 0.156 0.000 1.025 1135 E HN 0.250 nan 8.360 nan 0.000 0.461 1136 S N -0.342 115.489 115.700 0.218 0.000 2.556 1136 S HA 0.269 4.739 4.470 -0.000 0.000 0.216 1136 S C 1.952 176.710 174.600 0.264 0.000 0.970 1136 S CA 0.290 58.674 58.200 0.307 0.000 0.912 1136 S CB 0.425 63.886 63.200 0.434 0.000 0.790 1136 S HN 0.258 nan 8.310 nan 0.000 0.504 1137 A N 4.024 126.920 122.820 0.127 0.000 1.869 1137 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 1137 A C 0.460 178.070 177.584 0.043 0.000 1.203 1137 A CA 1.859 53.912 52.037 0.027 0.000 0.638 1137 A CB -1.907 17.096 19.000 0.005 0.000 0.831 1137 A HN 0.607 nan 8.150 nan 0.000 0.450 1138 P HA -0.126 nan 4.420 nan 0.000 0.222 1138 P C 1.069 178.284 177.300 -0.141 0.000 1.147 1138 P CA 1.034 64.103 63.100 -0.052 0.000 0.790 1138 P CB -0.202 31.449 31.700 -0.082 0.000 0.780 1139 F N 0.745 120.696 119.950 0.002 0.000 2.147 1139 F HA 0.066 4.593 4.527 -0.000 0.000 0.291 1139 F C 2.832 178.485 175.800 -0.245 0.000 1.093 1139 F CA 1.026 58.991 58.000 -0.057 0.000 1.263 1139 F CB -0.905 38.115 39.000 0.034 0.000 1.036 1139 F HN -0.279 nan 8.300 nan 0.000 0.481 1140 R N 0.385 120.927 120.500 0.070 0.000 2.091 1140 R HA -0.245 4.095 4.340 -0.000 0.000 0.238 1140 R C 2.219 178.451 176.300 -0.112 0.000 1.136 1140 R CA 1.798 57.882 56.100 -0.027 0.000 0.959 1140 R CB -0.834 29.465 30.300 -0.002 0.000 0.856 1140 R HN 0.454 nan 8.270 nan 0.000 0.437 1141 Q N 1.059 120.798 119.800 -0.101 0.000 2.030 1141 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 1141 Q C 2.122 178.043 176.000 -0.133 0.000 0.986 1141 Q CA 1.902 57.645 55.803 -0.100 0.000 0.843 1141 Q CB -0.210 28.485 28.738 -0.072 0.000 0.904 1141 Q HN 0.346 nan 8.270 nan 0.000 0.420 1142 A N 1.068 123.775 122.820 -0.189 0.000 1.908 1142 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 1142 A C 2.356 179.781 177.584 -0.265 0.000 1.181 1142 A CA 1.927 53.870 52.037 -0.157 0.000 0.627 1142 A CB -1.063 17.853 19.000 -0.140 0.000 0.818 1142 A HN 0.636 nan 8.150 nan 0.000 0.445 1143 A N -0.106 122.304 122.820 -0.682 0.000 1.858 1143 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 1143 A C 2.165 179.698 177.584 -0.085 0.000 1.190 1143 A CA 1.543 53.305 52.037 -0.457 0.000 0.617 1143 A CB -0.712 18.040 19.000 -0.414 0.000 0.827 1143 A HN 0.475 nan 8.150 nan 0.000 0.443 1144 L N -1.326 119.845 121.223 -0.087 0.000 2.083 1144 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 1144 L C 2.740 179.580 176.870 -0.050 0.000 1.083 1144 L CA 1.601 56.421 54.840 -0.033 0.000 0.752 1144 L CB -0.447 41.594 42.059 -0.031 0.000 0.899 1144 L HN 0.395 nan 8.230 nan 0.000 0.433 1145 R N -0.924 119.518 120.500 -0.097 0.000 2.193 1145 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 1145 R C 1.225 177.314 176.300 -0.351 0.000 1.110 1145 R CA 0.942 56.917 56.100 -0.209 0.000 0.988 1145 R CB 0.078 30.233 30.300 -0.241 0.000 0.871 1145 R HN 0.448 nan 8.270 nan 0.000 0.458 1146 H N -0.558 118.509 119.070 -0.004 0.000 2.567 1146 H HA 0.205 4.761 4.556 -0.000 0.000 0.267 1146 H C -0.215 175.138 175.328 0.041 0.000 1.148 1146 H CA -0.209 55.856 56.048 0.028 0.000 1.031 1146 H CB 0.598 30.399 29.762 0.064 0.000 1.691 1146 H HN 0.216 nan 8.280 nan 0.000 0.588 1147 N N 0.559 119.317 118.700 0.097 0.000 2.741 1147 N HA -0.149 4.591 4.740 -0.000 0.000 0.250 1147 N C -0.389 175.195 175.510 0.122 0.000 1.115 1147 N CA 0.485 53.589 53.050 0.091 0.000 0.724 1147 N CB -1.403 37.130 38.487 0.076 0.000 1.090 1147 N HN 0.074 nan 8.380 nan 0.000 0.558 1148 V N 0.328 120.332 119.914 0.150 0.000 2.513 1148 V HA 0.689 4.809 4.120 -0.000 0.000 0.299 1148 V C 0.644 176.828 176.094 0.151 0.000 1.035 1148 V CA -0.939 61.472 62.300 0.186 0.000 0.889 1148 V CB 1.949 33.952 31.823 0.300 0.000 0.988 1148 V HN 0.306 nan 8.190 nan 0.000 0.440 1149 A N 7.196 130.113 122.820 0.162 0.000 2.354 1149 A HA 0.604 4.924 4.320 -0.000 0.000 0.281 1149 A C -2.268 175.342 177.584 0.043 0.000 1.174 1149 A CA -1.306 50.793 52.037 0.104 0.000 0.828 1149 A CB 0.027 19.098 19.000 0.119 0.000 1.099 1149 A HN 0.601 nan 8.150 nan 0.000 0.516 1150 P HA 0.286 nan 4.420 nan 0.000 0.287 1150 P C -0.723 176.396 177.300 -0.302 0.000 1.294 1150 P CA -0.035 62.983 63.100 -0.136 0.000 0.776 1150 P CB 0.987 32.638 31.700 -0.082 0.000 0.889 1151 I N 4.640 124.942 120.570 -0.448 0.000 2.437 1151 I HA 0.414 4.584 4.170 -0.000 0.000 0.298 1151 I C 0.366 176.100 176.117 -0.639 0.000 0.984 1151 I CA -0.700 60.311 61.300 -0.482 0.000 1.214 1151 I CB 0.297 38.016 38.000 -0.469 0.000 1.365 1151 I HN 0.236 nan 8.210 nan 0.000 0.469 1152 F N 4.820 124.729 119.950 -0.067 0.000 2.563 1152 F HA 0.535 5.062 4.527 -0.000 0.000 0.316 1152 F C 0.279 176.105 175.800 0.043 0.000 1.076 1152 F CA -0.724 57.272 58.000 -0.007 0.000 0.921 1152 F CB 1.595 40.614 39.000 0.031 0.000 1.209 1152 F HN 0.159 nan 8.300 nan 0.000 0.462 1153 I N 2.464 123.173 120.570 0.232 0.000 2.352 1153 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 1153 I C -0.410 175.822 176.117 0.191 0.000 1.036 1153 I CA -0.328 61.092 61.300 0.200 0.000 1.336 1153 I CB 0.859 38.903 38.000 0.073 0.000 1.407 1153 I HN 0.508 nan 8.210 nan 0.000 0.497 1154 C N 10.175 129.595 119.300 0.201 0.000 2.223 1154 C HA 0.505 4.965 4.460 -0.000 0.000 0.324 1154 C C -1.966 173.093 174.990 0.114 0.000 1.196 1154 C CA -2.015 57.082 59.018 0.132 0.000 1.628 1154 C CB -0.091 27.715 27.740 0.111 0.000 2.229 1154 C HN 0.542 nan 8.230 nan 0.000 0.486 1155 P HA 0.242 nan 4.420 nan 0.000 0.274 1155 P C -2.131 175.197 177.300 0.046 0.000 1.231 1155 P CA -1.113 62.019 63.100 0.053 0.000 0.790 1155 P CB 0.813 32.531 31.700 0.029 0.000 0.951 1156 P HA -0.143 nan 4.420 nan 0.000 0.222 1156 P C 0.544 177.868 177.300 0.040 0.000 1.147 1156 P CA 1.454 64.576 63.100 0.037 0.000 0.790 1156 P CB -0.288 31.425 31.700 0.022 0.000 0.780 1157 N N -0.971 117.744 118.700 0.026 0.000 2.320 1157 N HA 0.319 5.059 4.740 -0.000 0.000 0.237 1157 N C 0.177 175.705 175.510 0.031 0.000 1.129 1157 N CA -0.578 52.487 53.050 0.025 0.000 0.854 1157 N CB 0.202 38.694 38.487 0.008 0.000 1.083 1157 N HN -0.088 nan 8.380 nan 0.000 0.504 1158 A N 1.671 124.516 122.820 0.041 0.000 2.477 1158 A HA 0.098 4.418 4.320 -0.000 0.000 0.246 1158 A C 0.157 177.767 177.584 0.043 0.000 1.078 1158 A CA -0.390 51.669 52.037 0.037 0.000 0.770 1158 A CB 0.180 19.204 19.000 0.041 0.000 1.011 1158 A HN 0.612 nan 8.150 nan 0.000 0.494 1159 D N 1.355 121.772 120.400 0.027 0.000 2.358 1159 D HA 0.073 4.713 4.640 -0.000 0.000 0.244 1159 D C 0.546 176.864 176.300 0.030 0.000 1.163 1159 D CA -0.230 53.787 54.000 0.029 0.000 0.945 1159 D CB 0.384 41.191 40.800 0.011 0.000 1.152 1159 D HN 0.531 nan 8.370 nan 0.000 0.451 1160 D N -0.266 120.159 120.400 0.041 0.000 2.158 1160 D HA -0.218 4.422 4.640 -0.000 0.000 0.197 1160 D C 0.842 177.117 176.300 -0.042 0.000 0.995 1160 D CA 1.665 55.693 54.000 0.046 0.000 0.846 1160 D CB 0.027 40.861 40.800 0.056 0.000 0.941 1160 D HN 0.466 nan 8.370 nan 0.000 0.456 1161 D N -0.634 119.731 120.400 -0.058 0.000 2.097 1161 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 1161 D C 1.844 178.068 176.300 -0.126 0.000 0.989 1161 D CA 0.618 54.554 54.000 -0.105 0.000 0.827 1161 D CB -0.223 40.531 40.800 -0.076 0.000 0.966 1161 D HN 0.173 nan 8.370 nan 0.000 0.456 1162 L N 0.446 121.622 121.223 -0.078 0.000 2.046 1162 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 1162 L C 1.878 178.696 176.870 -0.087 0.000 1.077 1162 L CA 1.464 56.257 54.840 -0.079 0.000 0.747 1162 L CB -0.515 41.526 42.059 -0.030 0.000 0.896 1162 L HN 0.112 nan 8.230 nan 0.000 0.432 1163 L N -0.949 120.253 121.223 -0.036 0.000 2.042 1163 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 1163 L C 2.760 179.594 176.870 -0.060 0.000 1.076 1163 L CA 1.511 56.364 54.840 0.021 0.000 0.749 1163 L CB -0.490 41.664 42.059 0.158 0.000 0.893 1163 L HN 0.241 nan 8.230 nan 0.000 0.432 1164 R N -0.713 119.636 120.500 -0.251 0.000 2.092 1164 R HA -0.178 4.162 4.340 -0.000 0.000 0.231 1164 R C 2.327 178.404 176.300 -0.372 0.000 1.119 1164 R CA 1.173 57.002 56.100 -0.451 0.000 0.970 1164 R CB -0.247 29.704 30.300 -0.582 0.000 0.864 1164 R HN 0.418 nan 8.270 nan 0.000 0.440 1165 Q N 0.735 120.310 119.800 -0.375 0.000 2.020 1165 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 1165 Q C 2.113 177.757 176.000 -0.593 0.000 0.982 1165 Q CA 1.418 56.882 55.803 -0.565 0.000 0.838 1165 Q CB 0.017 28.500 28.738 -0.424 0.000 0.899 1165 Q HN 0.344 nan 8.270 nan 0.000 0.423 1166 I N 0.415 120.781 120.570 -0.339 0.000 2.286 1166 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 1166 I C 2.368 178.410 176.117 -0.124 0.000 1.115 1166 I CA 0.946 62.107 61.300 -0.231 0.000 1.392 1166 I CB -0.352 37.609 38.000 -0.065 0.000 1.065 1166 I HN 0.253 nan 8.210 nan 0.000 0.418 1167 A N 0.682 123.440 122.820 -0.105 0.000 1.902 1167 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 1167 A C 2.479 180.033 177.584 -0.049 0.000 1.181 1167 A CA 2.237 54.257 52.037 -0.029 0.000 0.623 1167 A CB -0.809 18.209 19.000 0.031 0.000 0.818 1167 A HN 0.526 nan 8.150 nan 0.000 0.443 1168 S N -1.691 113.911 115.700 -0.163 0.000 2.428 1168 S HA -0.077 4.393 4.470 -0.000 0.000 0.230 1168 S C 1.851 176.484 174.600 0.055 0.000 1.014 1168 S CA 1.046 59.176 58.200 -0.116 0.000 0.957 1168 S CB -0.725 62.327 63.200 -0.247 0.000 0.784 1168 S HN 0.691 nan 8.310 nan 0.000 0.499 1169 Y N 2.047 122.288 120.300 -0.098 0.000 2.347 1169 Y HA 0.264 4.814 4.550 -0.000 0.000 0.294 1169 Y C 2.030 178.041 175.900 0.186 0.000 1.117 1169 Y CA -0.370 57.696 58.100 -0.057 0.000 1.184 1169 Y CB -0.420 37.788 38.460 -0.420 0.000 1.047 1169 Y HN 0.405 nan 8.280 nan 0.000 0.546 1170 G N 0.892 109.919 108.800 0.379 0.000 2.572 1170 G HA2 0.495 4.455 3.960 -0.000 0.000 0.261 1170 G HA3 0.495 4.455 3.960 -0.000 0.000 0.261 1170 G C -0.443 174.554 174.900 0.161 0.000 1.197 1170 G CA -0.422 44.896 45.100 0.362 0.000 0.870 1170 G HN 0.040 nan 8.290 nan 0.000 0.548 1171 R N -0.809 119.736 120.500 0.075 0.000 2.799 1171 R HA 0.598 4.938 4.340 -0.000 0.000 0.270 1171 R C 0.749 177.033 176.300 -0.026 0.000 1.010 1171 R CA -0.002 56.131 56.100 0.054 0.000 0.916 1171 R CB 1.385 31.734 30.300 0.082 0.000 1.228 1171 R HN 1.223 nan 8.270 nan 0.000 0.469 1172 G N 0.790 109.624 108.800 0.056 0.000 5.452 1172 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.310 1172 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.310 1172 G C -0.532 174.379 174.900 0.018 0.000 1.392 1172 G CA 1.054 46.158 45.100 0.006 0.000 0.942 1172 G HN 0.740 nan 8.290 nan 0.000 0.776 1173 Y N -1.728 118.452 120.300 -0.200 0.000 2.705 1173 Y HA 0.774 5.324 4.550 -0.000 0.000 0.332 1173 Y C -0.496 175.388 175.900 -0.027 0.000 1.221 1173 Y CA -0.545 57.512 58.100 -0.071 0.000 1.059 1173 Y CB 0.835 39.272 38.460 -0.037 0.000 1.298 1173 Y HN 0.351 nan 8.280 nan 0.000 0.459 1174 T N 2.024 116.672 114.554 0.156 0.000 2.807 1174 T HA 0.238 4.588 4.350 -0.000 0.000 0.279 1174 T C -1.823 173.059 174.700 0.303 0.000 0.993 1174 T CA -0.407 61.760 62.100 0.112 0.000 0.970 1174 T CB 0.415 69.337 68.868 0.090 0.000 0.950 1174 T HN 0.587 nan 8.240 nan 0.000 0.441 1175 Y N 4.416 124.833 120.300 0.195 0.000 2.539 1175 Y HA 0.462 5.012 4.550 0.000 0.000 0.352 1175 Y C -0.633 175.357 175.900 0.151 0.000 1.004 1175 Y CA -1.165 57.094 58.100 0.264 0.000 1.278 1175 Y CB 0.153 38.751 38.460 0.229 0.000 1.136 1175 Y HN 0.408 nan 8.280 nan 0.000 0.528 1176 L N 7.862 129.024 121.223 -0.102 0.000 2.260 1176 L HA 0.338 4.678 4.340 -0.000 0.000 0.289 1176 L C -1.135 175.729 176.870 -0.009 0.000 1.057 1176 L CA -0.600 54.238 54.840 -0.004 0.000 0.811 1176 L CB 0.697 42.736 42.059 -0.033 0.000 1.184 1176 L HN 0.670 nan 8.230 nan 0.000 0.429 1177 L N 5.084 126.414 121.223 0.177 0.000 2.319 1177 L HA 0.394 4.733 4.340 -0.000 0.000 0.280 1177 L C 0.606 177.526 176.870 0.084 0.000 1.099 1177 L CA 0.315 55.277 54.840 0.204 0.000 0.828 1177 L CB 0.829 42.987 42.059 0.165 0.000 1.150 1177 L HN 0.847 nan 8.230 nan 0.000 0.442 1178 S N 4.581 120.341 115.700 0.100 0.000 2.587 1178 S HA 0.159 4.629 4.470 -0.000 0.000 0.260 1178 S C 1.260 175.869 174.600 0.015 0.000 1.353 1178 S CA -0.182 58.064 58.200 0.076 0.000 0.995 1178 S CB 0.466 63.757 63.200 0.151 0.000 0.912 1178 S HN 0.745 nan 8.310 nan 0.000 0.568 1179 R N 0.824 121.339 120.500 0.024 0.000 2.096 1179 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 1179 R C 2.568 178.851 176.300 -0.029 0.000 1.127 1179 R CA 1.332 57.431 56.100 -0.001 0.000 0.968 1179 R CB -1.057 29.253 30.300 0.016 0.000 0.861 1179 R HN 0.844 nan 8.270 nan 0.000 0.440 1180 A N 0.620 123.451 122.820 0.019 0.000 2.070 1180 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 1180 A C 2.144 179.593 177.584 -0.225 0.000 1.159 1180 A CA 1.585 53.646 52.037 0.040 0.000 0.656 1180 A CB -0.651 18.491 19.000 0.235 0.000 0.800 1180 A HN 0.469 nan 8.150 nan 0.000 0.453 1181 G N -1.447 107.036 108.800 -0.528 0.000 2.744 1181 G HA2 0.320 4.280 3.960 -0.000 0.000 0.211 1181 G HA3 0.320 4.280 3.960 -0.000 0.000 0.211 1181 G C 0.271 174.855 174.900 -0.527 0.000 1.143 1181 G CA 0.545 44.954 45.100 -1.152 0.000 0.788 1181 G HN 0.265 nan 8.290 nan 0.000 0.534 1182 V N 0.298 120.050 119.914 -0.270 0.000 2.513 1182 V HA 0.758 4.878 4.120 -0.000 0.000 0.299 1182 V C -0.007 176.031 176.094 -0.094 0.000 1.035 1182 V CA -0.137 62.075 62.300 -0.146 0.000 0.889 1182 V CB 1.950 33.723 31.823 -0.084 0.000 0.988 1182 V HN 0.209 nan 8.190 nan 0.000 0.440 1187 N N 0.642 119.340 118.700 -0.004 0.000 2.414 1187 N HA 0.046 4.786 4.740 -0.000 0.000 0.177 1187 N C 0.202 175.710 175.510 -0.004 0.000 1.062 1187 N CA 0.094 53.142 53.050 -0.003 0.000 0.890 1187 N CB 0.656 39.142 38.487 -0.002 0.000 1.070 1187 N HN 0.140 nan 8.380 nan 0.000 0.454 1188 R N 1.075 121.573 120.500 -0.003 0.000 2.390 1188 R HA 0.485 4.825 4.340 -0.000 0.000 0.291 1188 R C -0.125 176.173 176.300 -0.005 0.000 1.070 1188 R CA -0.392 55.707 56.100 -0.002 0.000 1.014 1188 R CB 1.145 31.446 30.300 0.002 0.000 1.007 1188 R HN 0.164 nan 8.270 nan 0.000 0.466 1189 A N 2.174 124.990 122.820 -0.007 0.000 2.407 1189 A HA 0.481 4.801 4.320 -0.000 0.000 0.248 1189 A C 0.005 177.585 177.584 -0.007 0.000 1.082 1189 A CA -0.370 51.661 52.037 -0.010 0.000 0.785 1189 A CB 0.592 19.582 19.000 -0.017 0.000 1.020 1189 A HN 0.792 nan 8.150 nan 0.000 0.489 1190 A N 1.901 124.717 122.820 -0.007 0.000 2.331 1190 A HA 0.616 4.936 4.320 -0.000 0.000 0.283 1190 A C -0.074 177.509 177.584 -0.001 0.000 1.142 1190 A CA -0.349 51.688 52.037 -0.000 0.000 0.812 1190 A CB 0.073 19.071 19.000 -0.004 0.000 1.074 1190 A HN 0.800 nan 8.150 nan 0.000 0.497 1191 L N 2.363 123.596 121.223 0.015 0.000 2.334 1191 L HA 0.430 4.770 4.340 -0.000 0.000 0.270 1191 L C -2.185 174.707 176.870 0.037 0.000 1.018 1191 L CA -2.264 52.580 54.840 0.007 0.000 0.811 1191 L CB 1.468 43.542 42.059 0.024 0.000 1.271 1191 L HN 0.437 nan 8.230 nan 0.000 0.443 1192 P HA -0.056 nan 4.420 nan 0.000 0.267 1192 P C 0.480 177.822 177.300 0.070 0.000 1.200 1192 P CA -0.292 62.834 63.100 0.043 0.000 0.772 1192 P CB 0.580 32.300 31.700 0.033 0.000 0.855 1193 L N 3.667 124.918 121.223 0.046 0.000 2.043 1193 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 1193 L C 1.718 178.607 176.870 0.033 0.000 1.075 1193 L CA 1.939 56.801 54.840 0.036 0.000 0.752 1193 L CB -1.142 40.931 42.059 0.023 0.000 0.891 1193 L HN 0.347 nan 8.230 nan 0.000 0.432 1194 N N -1.147 117.576 118.700 0.038 0.000 2.061 1194 N HA -0.308 4.432 4.740 -0.000 0.000 0.193 1194 N C 1.877 177.408 175.510 0.036 0.000 1.030 1194 N CA 1.891 54.958 53.050 0.029 0.000 0.856 1194 N CB -0.514 37.994 38.487 0.035 0.000 1.023 1194 N HN 0.574 nan 8.380 nan 0.000 0.424 1195 H N 1.406 120.462 119.070 -0.024 0.000 2.293 1195 H HA 0.042 4.598 4.556 -0.000 0.000 0.300 1195 H C 2.303 177.608 175.328 -0.037 0.000 1.082 1195 H CA 1.368 57.398 56.048 -0.030 0.000 1.308 1195 H CB -0.427 29.323 29.762 -0.020 0.000 1.375 1195 H HN 0.072 nan 8.280 nan 0.000 0.495 1196 L N -0.692 120.521 121.223 -0.016 0.000 2.042 1196 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 1196 L C 2.621 179.425 176.870 -0.109 0.000 1.076 1196 L CA 1.209 56.008 54.840 -0.068 0.000 0.749 1196 L CB -0.523 41.545 42.059 0.015 0.000 0.893 1196 L HN 0.208 nan 8.230 nan 0.000 0.432 1197 V N 0.019 119.886 119.914 -0.079 0.000 2.332 1197 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 1197 V C 2.725 178.740 176.094 -0.132 0.000 1.055 1197 V CA 1.915 64.164 62.300 -0.086 0.000 1.038 1197 V CB -0.815 30.972 31.823 -0.059 0.000 0.651 1197 V HN 0.511 nan 8.190 nan 0.000 0.450 1198 A N -0.761 121.962 122.820 -0.162 0.000 1.930 1198 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 1198 A C 2.312 179.719 177.584 -0.295 0.000 1.175 1198 A CA 1.485 53.404 52.037 -0.198 0.000 0.627 1198 A CB -0.334 18.559 19.000 -0.178 0.000 0.815 1198 A HN 0.436 nan 8.150 nan 0.000 0.443 1199 K N -0.152 120.025 120.400 -0.371 0.000 2.001 1199 K HA -0.005 4.315 4.320 -0.000 0.000 0.208 1199 K C 1.968 178.292 176.600 -0.460 0.000 1.048 1199 K CA 1.141 57.132 56.287 -0.494 0.000 0.932 1199 K CB -0.696 31.578 32.500 -0.376 0.000 0.715 1199 K HN 0.521 nan 8.250 nan 0.000 0.437 1200 L N 1.071 122.165 121.223 -0.215 0.000 2.042 1200 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 1200 L C 2.608 179.409 176.870 -0.115 0.000 1.076 1200 L CA 1.349 56.132 54.840 -0.095 0.000 0.749 1200 L CB -0.462 41.566 42.059 -0.051 0.000 0.893 1200 L HN 0.143 nan 8.230 nan 0.000 0.432 1201 K N 0.574 120.883 120.400 -0.152 0.000 2.097 1201 K HA -0.226 4.094 4.320 -0.000 0.000 0.205 1201 K C 2.004 178.518 176.600 -0.144 0.000 1.050 1201 K CA 1.418 57.630 56.287 -0.125 0.000 0.938 1201 K CB -0.077 32.350 32.500 -0.121 0.000 0.718 1201 K HN 0.257 nan 8.250 nan 0.000 0.442 1202 E N -0.900 119.143 120.200 -0.262 0.000 2.150 1202 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 1202 E C 0.608 177.078 176.600 -0.216 0.000 0.985 1202 E CA 0.960 57.169 56.400 -0.319 0.000 0.814 1202 E CB -0.004 29.361 29.700 -0.558 0.000 0.752 1202 E HN 0.574 nan 8.360 nan 0.000 0.466 1203 Y N -0.339 119.926 120.300 -0.058 0.000 2.571 1203 Y HA 0.198 4.748 4.550 0.000 0.000 0.275 1203 Y C 0.266 176.137 175.900 -0.048 0.000 1.179 1203 Y CA -0.597 57.469 58.100 -0.056 0.000 1.242 1203 Y CB 0.350 38.769 38.460 -0.069 0.000 1.126 1203 Y HN 0.013 nan 8.280 nan 0.000 0.524 1204 N N 0.429 119.171 118.700 0.070 0.000 2.725 1204 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 1204 N C -0.309 175.223 175.510 0.037 0.000 1.103 1204 N CA 0.504 53.576 53.050 0.037 0.000 0.707 1204 N CB -0.815 37.697 38.487 0.043 0.000 1.043 1204 N HN 0.435 nan 8.380 nan 0.000 0.553 1205 A N -0.259 122.583 122.820 0.036 0.000 2.351 1205 A HA 0.731 5.051 4.320 -0.000 0.000 0.257 1205 A C 0.980 178.566 177.584 0.004 0.000 1.087 1205 A CA 0.123 52.179 52.037 0.031 0.000 0.798 1205 A CB 0.403 19.426 19.000 0.039 0.000 1.033 1205 A HN 0.618 nan 8.150 nan 0.000 0.488 1206 A N 2.176 125.005 122.820 0.016 0.000 2.507 1206 A HA 0.475 4.795 4.320 -0.000 0.000 0.235 1206 A C -2.254 175.295 177.584 -0.059 0.000 1.070 1206 A CA -0.796 51.242 52.037 0.000 0.000 0.768 1206 A CB -0.860 18.154 19.000 0.025 0.000 1.011 1206 A HN 0.618 nan 8.150 nan 0.000 0.502 1207 P HA 0.093 nan 4.420 nan 0.000 0.262 1207 P C -2.444 174.753 177.300 -0.173 0.000 1.182 1207 P CA -0.311 62.566 63.100 -0.372 0.000 0.761 1207 P CB 0.097 31.128 31.700 -1.114 0.000 0.795 1208 P HA 0.185 nan 4.420 nan 0.000 0.287 1208 P C -0.906 176.374 177.300 -0.032 0.000 1.281 1208 P CA 0.160 63.245 63.100 -0.026 0.000 0.781 1208 P CB 0.879 32.556 31.700 -0.039 0.000 0.903 1209 L N 3.257 124.472 121.223 -0.014 0.000 2.298 1209 L HA 0.378 4.717 4.340 -0.000 0.000 0.284 1209 L C 0.879 177.610 176.870 -0.231 0.000 1.013 1209 L CA -0.654 54.121 54.840 -0.107 0.000 0.824 1209 L CB 1.656 43.578 42.059 -0.228 0.000 1.221 1209 L HN 0.389 nan 8.230 nan 0.000 0.418 1210 Q N 1.877 121.580 119.800 -0.162 0.000 2.293 1210 Q HA 0.575 4.915 4.340 -0.000 0.000 0.251 1210 Q C -0.347 175.522 176.000 -0.219 0.000 0.930 1210 Q CA -0.275 55.422 55.803 -0.177 0.000 0.893 1210 Q CB 1.669 30.374 28.738 -0.054 0.000 1.215 1210 Q HN 0.782 nan 8.270 nan 0.000 0.425 1211 G N 1.910 110.566 108.800 -0.240 0.000 2.660 1211 G HA2 0.624 4.583 3.960 -0.000 0.000 0.294 1211 G HA3 0.624 4.583 3.960 -0.000 0.000 0.294 1211 G C -1.575 173.506 174.900 0.303 0.000 1.369 1211 G CA -0.619 44.468 45.100 -0.021 0.000 0.912 1211 G HN 0.798 nan 8.290 nan 0.000 0.479 1212 F N -0.115 119.902 119.950 0.112 0.000 2.161 1212 F HA 0.162 4.688 4.527 -0.000 0.000 0.526 1212 F C 1.074 176.909 175.800 0.057 0.000 1.294 1212 F CA 1.224 59.275 58.000 0.085 0.000 1.685 1212 F CB -0.392 38.671 39.000 0.105 0.000 2.699 1212 F HN 2.263 nan 8.300 nan 0.000 0.723 1213 G N 4.574 113.222 108.800 -0.254 0.000 2.179 1213 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 1213 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 1213 G C 0.106 175.019 174.900 0.021 0.000 0.977 1213 G CA 0.029 45.080 45.100 -0.083 0.000 0.641 1213 G HN 1.072 nan 8.290 nan 0.000 0.533 1214 I N 2.341 122.941 120.570 0.050 0.000 2.281 1214 I HA 0.400 4.570 4.170 -0.000 0.000 0.293 1214 I C 1.260 177.456 176.117 0.131 0.000 1.085 1214 I CA 0.461 61.817 61.300 0.093 0.000 1.257 1214 I CB 1.185 39.252 38.000 0.111 0.000 1.430 1214 I HN 0.246 nan 8.210 nan 0.000 0.489 1215 S N 3.362 119.139 115.700 0.128 0.000 2.728 1215 S HA 0.455 4.925 4.470 -0.000 0.000 0.257 1215 S C 0.337 175.075 174.600 0.231 0.000 1.060 1215 S CA -0.297 58.023 58.200 0.200 0.000 1.126 1215 S CB 0.686 63.948 63.200 0.104 0.000 1.099 1215 S HN 0.533 nan 8.310 nan 0.000 0.617 1216 A N 1.987 124.884 122.820 0.129 0.000 2.355 1216 A HA 0.838 5.158 4.320 -0.000 0.000 0.324 1216 A C -2.168 175.422 177.584 0.011 0.000 1.117 1216 A CA -2.012 50.074 52.037 0.081 0.000 0.785 1216 A CB 0.929 19.963 19.000 0.057 0.000 1.254 1216 A HN 0.073 nan 8.150 nan 0.000 0.453 1217 P HA -0.207 nan 4.420 nan 0.000 0.216 1217 P C 0.696 177.964 177.300 -0.053 0.000 1.150 1217 P CA 2.034 65.073 63.100 -0.102 0.000 0.843 1217 P CB 0.067 31.694 31.700 -0.121 0.000 0.787 1218 D N -0.945 119.441 120.400 -0.024 0.000 2.219 1218 D HA -0.200 4.440 4.640 -0.000 0.000 0.205 1218 D C 1.733 178.035 176.300 0.003 0.000 0.970 1218 D CA 1.166 55.160 54.000 -0.010 0.000 0.851 1218 D CB -0.998 39.801 40.800 -0.001 0.000 0.943 1218 D HN 0.235 nan 8.370 nan 0.000 0.488 1219 Q N 0.008 119.817 119.800 0.015 0.000 2.245 1219 Q HA 0.005 4.345 4.340 -0.000 0.000 0.201 1219 Q C 2.278 178.298 176.000 0.032 0.000 0.955 1219 Q CA 0.649 56.471 55.803 0.031 0.000 0.870 1219 Q CB 0.225 28.993 28.738 0.050 0.000 0.945 1219 Q HN 0.246 nan 8.270 nan 0.000 0.461 1220 V N 1.177 121.103 119.914 0.020 0.000 2.307 1220 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 1220 V C 2.231 178.333 176.094 0.013 0.000 1.045 1220 V CA 1.861 64.178 62.300 0.027 0.000 1.024 1220 V CB -0.380 31.436 31.823 -0.012 0.000 0.651 1220 V HN 0.224 nan 8.190 nan 0.000 0.449 1221 K N 1.262 121.658 120.400 -0.007 0.000 2.063 1221 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 1221 K C 2.017 178.619 176.600 0.004 0.000 1.048 1221 K CA 1.995 58.278 56.287 -0.007 0.000 0.928 1221 K CB -0.752 31.738 32.500 -0.017 0.000 0.713 1221 K HN 0.385 nan 8.250 nan 0.000 0.442 1222 A N 0.414 123.239 122.820 0.008 0.000 1.898 1222 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 1222 A C 2.387 179.980 177.584 0.015 0.000 1.181 1222 A CA 1.954 53.998 52.037 0.012 0.000 0.620 1222 A CB -1.096 17.914 19.000 0.016 0.000 0.819 1222 A HN 0.442 nan 8.150 nan 0.000 0.442 1223 A N -0.196 122.636 122.820 0.020 0.000 1.883 1223 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 1223 A C 1.968 179.560 177.584 0.014 0.000 1.186 1223 A CA 1.857 53.906 52.037 0.020 0.000 0.624 1223 A CB -0.578 18.438 19.000 0.027 0.000 0.822 1223 A HN 0.391 nan 8.150 nan 0.000 0.444 1224 I N 0.699 121.280 120.570 0.017 0.000 2.252 1224 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 1224 I C 1.531 177.653 176.117 0.007 0.000 1.102 1224 I CA 1.406 62.715 61.300 0.015 0.000 1.385 1224 I CB -0.677 37.336 38.000 0.022 0.000 1.064 1224 I HN 0.249 nan 8.210 nan 0.000 0.414 1225 D N 0.441 120.844 120.400 0.006 0.000 2.218 1225 D HA -0.064 4.575 4.640 -0.000 0.000 0.204 1225 D C 2.074 178.375 176.300 0.001 0.000 0.976 1225 D CA 1.249 55.251 54.000 0.003 0.000 0.853 1225 D CB -0.151 40.650 40.800 0.002 0.000 0.939 1225 D HN 0.348 nan 8.370 nan 0.000 0.481 1226 A N -0.606 122.215 122.820 0.003 0.000 2.238 1226 A HA 0.431 4.751 4.320 -0.000 0.000 0.208 1226 A C 1.829 179.409 177.584 -0.008 0.000 1.177 1226 A CA 1.129 53.166 52.037 0.001 0.000 0.804 1226 A CB -0.072 18.932 19.000 0.007 0.000 0.823 1226 A HN 0.260 nan 8.150 nan 0.000 0.482 1227 G N -1.971 106.822 108.800 -0.011 0.000 2.218 1227 G HA2 0.114 4.073 3.960 -0.000 0.000 0.216 1227 G HA3 0.114 4.073 3.960 -0.000 0.000 0.216 1227 G C 0.556 175.437 174.900 -0.032 0.000 0.994 1227 G CA 0.104 45.190 45.100 -0.024 0.000 0.637 1227 G HN 1.574 nan 8.290 nan 0.000 0.505 1228 A N 0.528 123.333 122.820 -0.024 0.000 2.520 1228 A HA 0.684 5.004 4.320 -0.000 0.000 0.235 1228 A C 1.722 179.291 177.584 -0.026 0.000 1.065 1228 A CA 1.184 53.203 52.037 -0.030 0.000 0.764 1228 A CB 0.462 19.452 19.000 -0.016 0.000 1.002 1228 A HN 1.814 nan 8.150 nan 0.000 0.502 1229 A N 1.552 124.340 122.820 -0.053 0.000 2.167 1229 A HA 0.486 4.806 4.320 -0.000 0.000 0.214 1229 A C 1.167 178.817 177.584 0.110 0.000 1.151 1229 A CA 1.453 53.468 52.037 -0.036 0.000 0.735 1229 A CB -0.520 18.305 19.000 -0.292 0.000 0.802 1229 A HN 2.307 nan 8.150 nan 0.000 0.467 1230 G N -3.045 105.802 108.800 0.077 0.000 2.342 1230 G HA2 0.618 4.578 3.960 -0.000 0.000 0.297 1230 G HA3 0.618 4.578 3.960 -0.000 0.000 0.297 1230 G C -1.364 173.563 174.900 0.044 0.000 1.313 1230 G CA 0.020 45.179 45.100 0.099 0.000 0.830 1230 G HN 1.132 nan 8.290 nan 0.000 0.506 1231 A N -0.601 122.258 122.820 0.065 0.000 2.475 1231 A HA 0.854 5.174 4.320 -0.000 0.000 0.301 1231 A C -0.911 176.680 177.584 0.012 0.000 1.059 1231 A CA -0.593 51.476 52.037 0.053 0.000 0.710 1231 A CB 1.260 20.337 19.000 0.129 0.000 1.288 1231 A HN 0.850 nan 8.150 nan 0.000 0.408 1232 I N 1.267 121.824 120.570 -0.022 0.000 2.404 1232 I HA 0.537 4.707 4.170 -0.000 0.000 0.293 1232 I C 0.160 176.316 176.117 0.064 0.000 0.992 1232 I CA -0.432 60.846 61.300 -0.036 0.000 1.149 1232 I CB 2.086 40.077 38.000 -0.015 0.000 1.315 1232 I HN 0.545 nan 8.210 nan 0.000 0.446 1233 S N 3.254 119.006 115.700 0.086 0.000 2.594 1233 S HA 0.708 5.178 4.470 -0.000 0.000 0.296 1233 S C 0.198 174.909 174.600 0.184 0.000 1.124 1233 S CA -0.248 58.070 58.200 0.196 0.000 1.011 1233 S CB 1.565 65.038 63.200 0.456 0.000 1.016 1233 S HN 0.864 nan 8.310 nan 0.000 0.485 1234 G N 2.127 110.986 108.800 0.098 0.000 2.884 1234 G HA2 0.060 4.020 3.960 -0.000 0.000 0.198 1234 G HA3 0.060 4.020 3.960 -0.000 0.000 0.198 1234 G C 1.403 176.333 174.900 0.050 0.000 1.083 1234 G CA 0.716 45.899 45.100 0.139 0.000 0.740 1234 G HN 0.692 nan 8.290 nan 0.000 0.690 1235 S N 1.228 116.897 115.700 -0.052 0.000 2.368 1235 S HA -0.164 4.306 4.470 -0.000 0.000 0.226 1235 S C 2.718 177.261 174.600 -0.094 0.000 1.044 1235 S CA 2.362 60.516 58.200 -0.078 0.000 1.062 1235 S CB -0.582 62.546 63.200 -0.120 0.000 0.931 1235 S HN 0.657 nan 8.310 nan 0.000 0.440 1236 A N 0.910 123.649 122.820 -0.134 0.000 1.978 1236 A HA -0.047 4.273 4.320 -0.000 0.000 0.220 1236 A C 2.123 179.443 177.584 -0.439 0.000 1.170 1236 A CA 1.652 53.500 52.037 -0.315 0.000 0.636 1236 A CB -0.716 18.009 19.000 -0.457 0.000 0.810 1236 A HN 0.670 nan 8.150 nan 0.000 0.448 1237 I N -0.673 119.718 120.570 -0.299 0.000 2.500 1237 I HA -0.144 4.026 4.170 -0.000 0.000 0.252 1237 I C 2.161 178.224 176.117 -0.089 0.000 1.142 1237 I CA 0.654 61.834 61.300 -0.200 0.000 1.451 1237 I CB -0.177 37.810 38.000 -0.022 0.000 1.093 1237 I HN 0.136 nan 8.210 nan 0.000 0.430 1238 V N 1.084 120.974 119.914 -0.041 0.000 2.427 1238 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 1238 V C 2.504 178.582 176.094 -0.027 0.000 1.051 1238 V CA 1.783 64.078 62.300 -0.008 0.000 1.048 1238 V CB -0.647 31.188 31.823 0.021 0.000 0.666 1238 V HN 0.348 nan 8.190 nan 0.000 0.456 1239 K N 0.606 120.971 120.400 -0.059 0.000 2.026 1239 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 1239 K C 1.891 178.478 176.600 -0.022 0.000 1.048 1239 K CA 1.717 57.975 56.287 -0.050 0.000 0.929 1239 K CB -0.421 32.034 32.500 -0.075 0.000 0.713 1239 K HN 0.419 nan 8.250 nan 0.000 0.439 1240 I N 0.447 120.994 120.570 -0.039 0.000 2.361 1240 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 1240 I C 2.041 178.225 176.117 0.112 0.000 1.133 1240 I CA 1.107 62.439 61.300 0.053 0.000 1.413 1240 I CB -0.192 37.789 38.000 -0.031 0.000 1.073 1240 I HN 0.193 nan 8.210 nan 0.000 0.424 1241 I N 0.449 121.042 120.570 0.037 0.000 2.286 1241 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 1241 I C 2.417 178.563 176.117 0.048 0.000 1.104 1241 I CA 1.344 62.670 61.300 0.043 0.000 1.397 1241 I CB -0.323 37.684 38.000 0.012 0.000 1.072 1241 I HN 0.222 nan 8.210 nan 0.000 0.417 1242 E N 0.617 120.831 120.200 0.023 0.000 2.051 1242 E HA -0.283 4.067 4.350 -0.000 0.000 0.192 1242 E C 2.121 178.715 176.600 -0.010 0.000 0.991 1242 E CA 1.182 57.586 56.400 0.006 0.000 0.799 1242 E CB -0.174 29.523 29.700 -0.006 0.000 0.748 1242 E HN 0.544 nan 8.360 nan 0.000 0.449 1243 Q N -0.429 119.356 119.800 -0.025 0.000 2.369 1243 Q HA -0.066 4.274 4.340 -0.000 0.000 0.206 1243 Q C 0.987 176.820 176.000 -0.278 0.000 0.963 1243 Q CA 0.729 56.452 55.803 -0.134 0.000 0.894 1243 Q CB 0.264 28.909 28.738 -0.156 0.000 0.965 1243 Q HN 0.393 nan 8.270 nan 0.000 0.475 1244 H N -1.266 117.798 119.070 -0.010 0.000 2.662 1244 H HA 0.088 4.644 4.556 -0.000 0.000 0.268 1244 H C 1.176 176.501 175.328 -0.005 0.000 1.152 1244 H CA -0.202 55.843 56.048 -0.006 0.000 1.072 1244 H CB 0.699 30.458 29.762 -0.004 0.000 1.660 1244 H HN 0.158 nan 8.280 nan 0.000 0.584 1245 I N 1.763 122.370 120.570 0.062 0.000 2.381 1245 I HA -0.278 3.892 4.170 -0.000 0.000 0.255 1245 I C 1.641 177.778 176.117 0.033 0.000 1.140 1245 I CA 1.481 62.805 61.300 0.040 0.000 1.404 1245 I CB -0.038 37.971 38.000 0.016 0.000 1.075 1245 I HN 0.069 nan 8.210 nan 0.000 0.433 1246 N N 0.463 119.179 118.700 0.028 0.000 2.280 1246 N HA 0.051 4.791 4.740 -0.000 0.000 0.192 1246 N C -0.473 175.059 175.510 0.037 0.000 1.109 1246 N CA 0.247 53.310 53.050 0.022 0.000 0.855 1246 N CB 0.230 38.721 38.487 0.007 0.000 0.974 1246 N HN 0.460 nan 8.380 nan 0.000 0.482 1247 E N 0.376 120.617 120.200 0.068 0.000 2.873 1247 E HA 0.174 4.524 4.350 -0.000 0.000 0.232 1247 E C -2.024 174.622 176.600 0.078 0.000 1.123 1247 E CA -1.745 54.705 56.400 0.083 0.000 0.809 1247 E CB 1.531 31.311 29.700 0.133 0.000 1.366 1247 E HN 0.178 nan 8.360 nan 0.000 0.400 1248 P HA -0.269 nan 4.420 nan 0.000 0.214 1248 P C 0.957 178.261 177.300 0.006 0.000 1.169 1248 P CA 1.463 64.578 63.100 0.024 0.000 0.908 1248 P CB 0.378 32.088 31.700 0.016 0.000 0.791 1249 E N 0.244 120.448 120.200 0.007 0.000 2.118 1249 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 1249 E C 2.141 178.725 176.600 -0.028 0.000 0.992 1249 E CA 1.169 57.565 56.400 -0.006 0.000 0.804 1249 E CB -0.546 29.155 29.700 0.002 0.000 0.741 1249 E HN 0.388 nan 8.360 nan 0.000 0.458 1250 K N 0.529 120.918 120.400 -0.019 0.000 2.097 1250 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 1250 K C 2.245 178.673 176.600 -0.287 0.000 1.050 1250 K CA 0.934 57.178 56.287 -0.072 0.000 0.938 1250 K CB -0.099 32.452 32.500 0.086 0.000 0.718 1250 K HN 0.044 nan 8.250 nan 0.000 0.442 1251 M N 0.735 120.212 119.600 -0.205 0.000 2.159 1251 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 1251 M C 1.526 177.725 176.300 -0.167 0.000 1.063 1251 M CA 1.503 56.658 55.300 -0.241 0.000 1.110 1251 M CB 0.003 32.589 32.600 -0.022 0.000 1.374 1251 M HN 0.171 nan 8.290 nan 0.000 0.411 1252 L N -0.024 121.141 121.223 -0.097 0.000 2.044 1252 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 1252 L C 2.843 179.678 176.870 -0.059 0.000 1.075 1252 L CA 1.115 55.923 54.840 -0.054 0.000 0.747 1252 L CB -1.167 40.874 42.059 -0.029 0.000 0.903 1252 L HN 0.382 nan 8.230 nan 0.000 0.435 1253 A N 0.366 123.139 122.820 -0.079 0.000 1.908 1253 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 1253 A C 2.516 180.057 177.584 -0.073 0.000 1.181 1253 A CA 1.918 53.917 52.037 -0.063 0.000 0.627 1253 A CB -0.694 18.270 19.000 -0.060 0.000 0.818 1253 A HN 0.416 nan 8.150 nan 0.000 0.445 1254 A N -0.621 122.102 122.820 -0.162 0.000 1.969 1254 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 1254 A C 2.161 179.740 177.584 -0.009 0.000 1.169 1254 A CA 1.376 53.332 52.037 -0.135 0.000 0.635 1254 A CB -0.495 18.286 19.000 -0.365 0.000 0.810 1254 A HN 0.474 nan 8.150 nan 0.000 0.445 1255 L N -0.776 120.442 121.223 -0.008 0.000 2.056 1255 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 1255 L C 2.621 179.572 176.870 0.136 0.000 1.078 1255 L CA 1.822 56.721 54.840 0.097 0.000 0.749 1255 L CB -0.355 41.740 42.059 0.060 0.000 0.901 1255 L HN 0.452 nan 8.230 nan 0.000 0.433 1256 K N 0.124 120.559 120.400 0.058 0.000 2.032 1256 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 1256 K C 2.007 178.624 176.600 0.029 0.000 1.048 1256 K CA 1.642 57.952 56.287 0.038 0.000 0.927 1256 K CB -0.072 32.434 32.500 0.010 0.000 0.712 1256 K HN 0.055 nan 8.250 nan 0.000 0.441 1257 V N 1.257 121.192 119.914 0.035 0.000 2.380 1257 V HA -0.256 3.864 4.120 -0.000 0.000 0.251 1257 V C 2.090 178.213 176.094 0.048 0.000 1.063 1257 V CA 2.070 64.388 62.300 0.029 0.000 1.055 1257 V CB -0.638 31.208 31.823 0.038 0.000 0.657 1257 V HN 0.387 nan 8.190 nan 0.000 0.455 1258 F N 0.387 120.320 119.950 -0.027 0.000 2.163 1258 F HA -0.082 4.445 4.527 -0.000 0.000 0.297 1258 F C 2.138 177.900 175.800 -0.063 0.000 1.094 1258 F CA 1.533 59.516 58.000 -0.029 0.000 1.290 1258 F CB -0.353 38.649 39.000 0.005 0.000 1.017 1258 F HN -0.044 nan 8.300 nan 0.000 0.483 1259 V N 1.028 120.792 119.914 -0.249 0.000 2.270 1259 V HA -0.308 3.812 4.120 -0.000 0.000 0.245 1259 V C 2.395 178.246 176.094 -0.405 0.000 1.043 1259 V CA 2.265 64.350 62.300 -0.359 0.000 1.014 1259 V CB -0.969 30.871 31.823 0.029 0.000 0.645 1259 V HN 0.380 nan 8.190 nan 0.000 0.447 1260 Q N -0.254 119.411 119.800 -0.226 0.000 2.112 1260 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 1260 Q C 0.003 175.853 176.000 -0.250 0.000 0.987 1260 Q CA 2.253 57.943 55.803 -0.189 0.000 0.858 1260 Q CB -1.350 27.323 28.738 -0.108 0.000 0.905 1260 Q HN 0.569 nan 8.270 nan 0.000 0.420 1261 P HA -0.083 nan 4.420 nan 0.000 0.222 1261 P C 1.132 178.201 177.300 -0.384 0.000 1.153 1261 P CA 0.949 63.889 63.100 -0.268 0.000 0.798 1261 P CB 0.050 31.621 31.700 -0.215 0.000 0.796 1262 M N -0.294 118.918 119.600 -0.647 0.000 2.099 1262 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 1262 M C 2.052 177.906 176.300 -0.744 0.000 1.067 1262 M CA 1.706 56.469 55.300 -0.894 0.000 1.124 1262 M CB -1.391 30.180 32.600 -1.714 0.000 1.353 1262 M HN -0.140 nan 8.290 nan 0.000 0.410 1263 K N 0.889 120.903 120.400 -0.643 0.000 2.148 1263 K HA 0.017 4.337 4.320 -0.000 0.000 0.204 1263 K C 1.810 178.310 176.600 -0.167 0.000 1.050 1263 K CA 1.612 57.736 56.287 -0.272 0.000 0.942 1263 K CB -0.526 31.907 32.500 -0.111 0.000 0.724 1263 K HN 0.213 nan 8.250 nan 0.000 0.446 1264 A N 0.557 123.264 122.820 -0.188 0.000 1.933 1264 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 1264 A C 2.269 179.791 177.584 -0.104 0.000 1.175 1264 A CA 1.745 53.709 52.037 -0.121 0.000 0.628 1264 A CB -0.914 18.015 19.000 -0.118 0.000 0.814 1264 A HN 0.404 nan 8.150 nan 0.000 0.444 1265 A N -0.272 122.464 122.820 -0.140 0.000 2.216 1265 A HA 0.038 4.358 4.320 -0.000 0.000 0.214 1265 A C 2.082 179.631 177.584 -0.057 0.000 1.160 1265 A CA 1.887 53.865 52.037 -0.099 0.000 0.725 1265 A CB -1.021 17.906 19.000 -0.122 0.000 0.784 1265 A HN 0.743 nan 8.150 nan 0.000 0.472 1266 T N -2.986 111.540 114.554 -0.047 0.000 3.081 1266 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 1266 T C 0.905 175.607 174.700 0.004 0.000 1.100 1266 T CA -0.244 61.857 62.100 0.001 0.000 1.038 1266 T CB -0.042 68.850 68.868 0.039 0.000 0.962 1266 T HN 0.455 nan 8.240 nan 0.000 0.516 1267 R N 1.755 122.247 120.500 -0.013 0.000 2.553 1267 R HA 0.612 4.951 4.340 -0.000 0.000 0.263 1267 R C 0.449 176.744 176.300 -0.008 0.000 1.066 1267 R CA -0.460 55.635 56.100 -0.007 0.000 1.135 1267 R CB 0.790 31.081 30.300 -0.015 0.000 1.148 1267 R HN 0.392 nan 8.270 nan 0.000 0.558 1268 S N 0.000 115.698 115.700 -0.004 0.000 2.498 1268 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1268 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 1268 S CB 0.000 63.200 63.200 0.000 0.000 0.593 1268 S HN 0.000 nan 8.310 nan 0.000 0.517