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 1pp6_1_E DATA FIRST_RESID 4005 DATA SEQUENCE NVFQPVDQLP EDLIPSSIQV LKFSGKYLKL EQDKAYFDWP GFKTAIDNYT DATA SEQUENCE GEDLSFDKYD QSTIXXXXXX XXAMVDKIAK FLHDAFAAVV DLSKLAAIIL DATA SEQUENCE NTFTNLEEES SSGFLQFNTN NVKKNSSWEY RVLFSVPFGD NAPSYFYSLV DATA SEQUENCE TTILITADIE EKTGWWGLTS STKKNFAVQI DALELVVKKG FKAP 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 4005 N HA 0.000 nan 4.740 nan 0.000 0.220 4005 N C 0.000 175.596 175.510 0.143 0.000 1.280 4005 N CA 0.000 53.116 53.050 0.110 0.000 0.885 4005 N CB 0.000 38.554 38.487 0.111 0.000 1.341 4006 V N -1.363 118.657 119.914 0.178 0.000 3.041 4006 V HA 0.322 4.442 4.120 -0.000 0.000 0.260 4006 V C 0.330 176.464 176.094 0.066 0.000 1.105 4006 V CA 1.079 63.462 62.300 0.139 0.000 1.125 4006 V CB -0.681 31.252 31.823 0.182 0.000 0.730 4006 V HN 0.243 nan 8.190 nan 0.000 0.479 4007 F N -0.042 119.939 119.950 0.052 0.000 2.561 4007 F HA 0.576 5.103 4.527 -0.000 0.000 0.321 4007 F C 0.120 175.925 175.800 0.008 0.000 1.065 4007 F CA -0.915 57.042 58.000 -0.071 0.000 0.934 4007 F CB 1.950 40.814 39.000 -0.226 0.000 1.215 4007 F HN -0.119 nan 8.300 nan 0.000 0.471 4008 Q N 3.654 123.345 119.800 -0.182 0.000 2.322 4008 Q HA 0.347 4.687 4.340 -0.000 0.000 0.256 4008 Q C -2.591 173.306 176.000 -0.170 0.000 0.960 4008 Q CA -1.970 53.659 55.803 -0.291 0.000 0.934 4008 Q CB 1.373 29.490 28.738 -1.035 0.000 1.200 4008 Q HN 0.154 nan 8.270 nan 0.000 0.435 4009 P HA 0.078 nan 4.420 nan 0.000 0.277 4009 P C -1.395 175.890 177.300 -0.025 0.000 1.354 4009 P CA 0.015 63.098 63.100 -0.028 0.000 0.891 4009 P CB 0.629 32.340 31.700 0.019 0.000 1.058 4010 V N 4.144 124.038 119.914 -0.033 0.000 2.448 4010 V HA 0.605 4.725 4.120 -0.000 0.000 0.295 4010 V C -0.251 175.908 176.094 0.109 0.000 1.025 4010 V CA -0.492 61.852 62.300 0.073 0.000 0.859 4010 V CB 1.886 33.843 31.823 0.223 0.000 0.988 4010 V HN 0.560 nan 8.190 nan 0.000 0.431 4011 D N 2.413 122.860 120.400 0.077 0.000 2.769 4011 D HA 0.214 4.854 4.640 -0.000 0.000 0.219 4011 D C -0.458 175.863 176.300 0.035 0.000 1.245 4011 D CA -0.663 53.372 54.000 0.059 0.000 0.801 4011 D CB 1.671 42.474 40.800 0.006 0.000 1.598 4011 D HN 0.342 nan 8.370 nan 0.000 0.485 4012 Q N 1.551 121.373 119.800 0.037 0.000 2.165 4012 Q HA 0.212 4.552 4.340 -0.000 0.000 0.245 4012 Q C -0.750 175.264 176.000 0.023 0.000 0.841 4012 Q CA -0.495 55.322 55.803 0.024 0.000 1.078 4012 Q CB 0.168 28.918 28.738 0.021 0.000 1.169 4012 Q HN 0.587 nan 8.270 nan 0.000 0.475 4013 L N -0.355 120.872 121.223 0.006 0.000 2.325 4013 L HA 0.697 5.037 4.340 -0.000 0.000 0.279 4013 L C -2.405 174.444 176.870 -0.035 0.000 1.054 4013 L CA -2.167 52.667 54.840 -0.010 0.000 0.804 4013 L CB -0.122 41.895 42.059 -0.069 0.000 1.200 4013 L HN -0.131 nan 8.230 nan 0.000 0.436 4014 P HA 0.004 nan 4.420 nan 0.000 0.266 4014 P C 0.275 177.550 177.300 -0.043 0.000 1.195 4014 P CA -0.061 63.027 63.100 -0.020 0.000 0.768 4014 P CB 0.730 32.430 31.700 -0.000 0.000 0.838 4015 E N 2.769 122.950 120.200 -0.033 0.000 2.095 4015 E HA -0.327 4.023 4.350 -0.000 0.000 0.212 4015 E C 0.957 177.529 176.600 -0.046 0.000 1.044 4015 E CA 2.055 58.432 56.400 -0.038 0.000 0.857 4015 E CB -1.063 28.623 29.700 -0.023 0.000 0.764 4015 E HN 0.527 nan 8.360 nan 0.000 0.462 4016 D N 0.763 121.143 120.400 -0.033 0.000 2.362 4016 D HA -0.193 4.447 4.640 -0.000 0.000 0.215 4016 D C 1.922 178.192 176.300 -0.051 0.000 0.978 4016 D CA 0.940 54.922 54.000 -0.030 0.000 0.921 4016 D CB -0.171 40.620 40.800 -0.015 0.000 0.895 4016 D HN 0.384 nan 8.370 nan 0.000 0.494 4017 L N -0.301 120.867 121.223 -0.091 0.000 2.638 4017 L HA 0.208 4.547 4.340 -0.000 0.000 0.232 4017 L C 2.358 179.042 176.870 -0.312 0.000 1.099 4017 L CA -0.109 54.614 54.840 -0.195 0.000 0.883 4017 L CB 0.297 42.229 42.059 -0.211 0.000 1.136 4017 L HN -0.110 nan 8.230 nan 0.000 0.492 4018 I N 0.882 121.338 120.570 -0.191 0.000 2.252 4018 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 4018 I C -0.484 175.560 176.117 -0.121 0.000 1.102 4018 I CA 1.133 62.332 61.300 -0.167 0.000 1.385 4018 I CB -1.171 36.774 38.000 -0.092 0.000 1.064 4018 I HN 0.164 nan 8.210 nan 0.000 0.414 4019 P HA -0.127 nan 4.420 nan 0.000 0.217 4019 P C 1.549 178.850 177.300 0.002 0.000 1.148 4019 P CA 1.453 64.537 63.100 -0.027 0.000 0.828 4019 P CB 0.055 31.747 31.700 -0.014 0.000 0.783 4020 S N -1.691 113.994 115.700 -0.024 0.000 2.478 4020 S HA 0.005 4.475 4.470 -0.000 0.000 0.222 4020 S C 1.955 176.611 174.600 0.093 0.000 1.008 4020 S CA 0.573 58.836 58.200 0.105 0.000 0.928 4020 S CB -0.554 62.772 63.200 0.210 0.000 0.781 4020 S HN 0.132 nan 8.310 nan 0.000 0.518 4021 S N 2.209 117.787 115.700 -0.203 0.000 2.356 4021 S HA -0.016 4.454 4.470 -0.000 0.000 0.223 4021 S C 1.764 176.384 174.600 0.032 0.000 1.032 4021 S CA 1.025 59.121 58.200 -0.173 0.000 1.005 4021 S CB -0.390 62.667 63.200 -0.238 0.000 0.867 4021 S HN 0.437 nan 8.310 nan 0.000 0.449 4022 I N 1.556 122.140 120.570 0.025 0.000 2.194 4022 I HA -0.250 3.920 4.170 -0.000 0.000 0.246 4022 I C 2.715 178.913 176.117 0.136 0.000 1.093 4022 I CA 1.129 62.466 61.300 0.062 0.000 1.355 4022 I CB -0.379 37.645 38.000 0.040 0.000 1.046 4022 I HN 0.263 nan 8.210 nan 0.000 0.413 4023 Q N 0.197 120.126 119.800 0.216 0.000 2.084 4023 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 4023 Q C 2.463 178.764 176.000 0.501 0.000 0.978 4023 Q CA 1.298 57.306 55.803 0.341 0.000 0.844 4023 Q CB -0.593 28.395 28.738 0.417 0.000 0.898 4023 Q HN 0.397 nan 8.270 nan 0.000 0.426 4024 V N 0.930 121.082 119.914 0.396 0.000 2.427 4024 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 4024 V C 2.281 178.458 176.094 0.139 0.000 1.051 4024 V CA 1.177 63.610 62.300 0.220 0.000 1.048 4024 V CB -0.493 31.382 31.823 0.085 0.000 0.666 4024 V HN 0.227 nan 8.190 nan 0.000 0.456 4025 L N -0.046 121.225 121.223 0.079 0.000 2.083 4025 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 4025 L C 2.390 179.271 176.870 0.019 0.000 1.083 4025 L CA 1.922 56.748 54.840 -0.024 0.000 0.752 4025 L CB -0.631 41.436 42.059 0.013 0.000 0.899 4025 L HN 0.202 nan 8.230 nan 0.000 0.433 4026 K N -1.499 118.977 120.400 0.126 0.000 2.062 4026 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 4026 K C 2.126 178.847 176.600 0.201 0.000 1.051 4026 K CA 1.335 57.706 56.287 0.139 0.000 0.941 4026 K CB -0.461 32.127 32.500 0.147 0.000 0.719 4026 K HN 0.262 nan 8.250 nan 0.000 0.440 4027 F N 2.550 122.612 119.950 0.187 0.000 2.102 4027 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 4027 F C 2.140 178.098 175.800 0.263 0.000 1.105 4027 F CA 1.390 59.552 58.000 0.271 0.000 1.239 4027 F CB -0.424 38.870 39.000 0.489 0.000 0.991 4027 F HN -0.136 nan 8.300 nan 0.000 0.474 4028 S N 0.356 116.012 115.700 -0.074 0.000 2.368 4028 S HA -0.050 4.420 4.470 -0.000 0.000 0.224 4028 S C 2.390 176.866 174.600 -0.206 0.000 1.029 4028 S CA 0.966 58.904 58.200 -0.436 0.000 0.988 4028 S CB -1.296 61.326 63.200 -0.964 0.000 0.838 4028 S HN 0.601 nan 8.310 nan 0.000 0.462 4029 G N 2.260 110.989 108.800 -0.118 0.000 2.505 4029 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 4029 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 4029 G C 1.297 176.195 174.900 -0.002 0.000 1.145 4029 G CA 0.931 46.060 45.100 0.047 0.000 0.761 4029 G HN 0.454 nan 8.290 nan 0.000 0.571 4030 K N -0.588 119.717 120.400 -0.158 0.000 2.286 4030 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 4030 K C 0.083 176.421 176.600 -0.437 0.000 1.045 4030 K CA 0.677 56.760 56.287 -0.340 0.000 0.935 4030 K CB -0.168 32.002 32.500 -0.549 0.000 0.737 4030 K HN 0.498 nan 8.250 nan 0.000 0.460 4031 Y N 1.110 121.368 120.300 -0.070 0.000 2.821 4031 Y HA 0.265 4.815 4.550 -0.000 0.000 0.331 4031 Y C -0.319 175.492 175.900 -0.148 0.000 1.251 4031 Y CA -0.398 57.618 58.100 -0.141 0.000 1.494 4031 Y CB 0.025 38.327 38.460 -0.264 0.000 1.493 4031 Y HN -0.149 nan 8.280 nan 0.000 0.496 4032 L N 3.346 124.594 121.223 0.042 0.000 2.341 4032 L HA 0.455 4.794 4.340 -0.000 0.000 0.278 4032 L C 0.008 176.901 176.870 0.037 0.000 1.005 4032 L CA -0.996 53.873 54.840 0.048 0.000 0.818 4032 L CB 1.808 43.897 42.059 0.050 0.000 1.259 4032 L HN 0.338 nan 8.230 nan 0.000 0.418 4033 K N 3.929 124.366 120.400 0.061 0.000 2.222 4033 K HA 0.300 4.620 4.320 -0.000 0.000 0.243 4033 K C -0.372 176.288 176.600 0.099 0.000 1.160 4033 K CA -0.639 55.695 56.287 0.077 0.000 1.090 4033 K CB 0.649 33.204 32.500 0.092 0.000 1.694 4033 K HN 0.350 nan 8.250 nan 0.000 0.361 4034 L N 1.736 122.990 121.223 0.051 0.000 2.483 4034 L HA 0.091 4.431 4.340 -0.000 0.000 0.277 4034 L C -0.576 176.326 176.870 0.054 0.000 1.248 4034 L CA 1.150 56.008 54.840 0.030 0.000 0.825 4034 L CB 0.136 42.201 42.059 0.009 0.000 1.096 4034 L HN 0.831 nan 8.230 nan 0.000 0.512 4035 E N 1.823 122.051 120.200 0.047 0.000 3.930 4035 E HA 0.151 4.501 4.350 -0.000 0.000 0.349 4035 E C -1.546 175.088 176.600 0.057 0.000 1.115 4035 E CA -0.351 56.084 56.400 0.058 0.000 0.875 4035 E CB 0.087 29.839 29.700 0.086 0.000 1.159 4035 E HN 0.577 nan 8.360 nan 0.000 0.540 4036 Q N 2.933 122.755 119.800 0.036 0.000 2.464 4036 Q HA -0.211 4.129 4.340 -0.000 0.000 0.304 4036 Q C -0.358 175.650 176.000 0.013 0.000 1.401 4036 Q CA 1.317 57.138 55.803 0.029 0.000 0.806 4036 Q CB -1.624 27.142 28.738 0.046 0.000 1.134 4036 Q HN 0.915 nan 8.270 nan 0.000 0.411 4037 D N -0.686 119.715 120.400 0.002 0.000 2.882 4037 D HA -0.205 4.434 4.640 -0.000 0.000 0.229 4037 D C -0.660 175.618 176.300 -0.036 0.000 1.167 4037 D CA 2.032 56.026 54.000 -0.011 0.000 0.759 4037 D CB -0.187 40.612 40.800 -0.001 0.000 1.088 4037 D HN 0.596 nan 8.370 nan 0.000 0.425 4038 K N -0.893 119.469 120.400 -0.063 0.000 2.477 4038 K HA 0.806 5.126 4.320 -0.000 0.000 0.255 4038 K C -0.874 175.571 176.600 -0.260 0.000 0.952 4038 K CA -0.594 55.584 56.287 -0.182 0.000 0.826 4038 K CB 2.189 34.573 32.500 -0.194 0.000 1.331 4038 K HN 0.006 nan 8.250 nan 0.000 0.437 4039 A N 2.071 124.647 122.820 -0.407 0.000 2.318 4039 A HA 0.689 5.009 4.320 -0.000 0.000 0.317 4039 A C -1.703 175.598 177.584 -0.472 0.000 1.159 4039 A CA -0.496 51.362 52.037 -0.297 0.000 0.799 4039 A CB 0.354 19.270 19.000 -0.140 0.000 1.194 4039 A HN 0.608 nan 8.150 nan 0.000 0.479 4040 Y N 1.101 121.436 120.300 0.057 0.000 2.331 4040 Y HA 0.362 4.912 4.550 -0.000 0.000 0.326 4040 Y C -0.186 175.768 175.900 0.089 0.000 1.020 4040 Y CA -1.242 56.907 58.100 0.082 0.000 1.136 4040 Y CB 1.474 39.980 38.460 0.077 0.000 1.157 4040 Y HN 0.744 nan 8.280 nan 0.000 0.444 4041 F N 4.196 124.203 119.950 0.095 0.000 2.604 4041 F HA -0.079 4.448 4.527 -0.000 0.000 0.390 4041 F C 0.625 176.410 175.800 -0.024 0.000 1.053 4041 F CA 0.724 58.704 58.000 -0.033 0.000 1.256 4041 F CB 0.516 39.406 39.000 -0.184 0.000 0.996 4041 F HN 0.487 nan 8.300 nan 0.000 0.564 4042 D N 6.516 126.424 120.400 -0.819 0.000 2.467 4042 D HA 0.024 4.663 4.640 -0.000 0.000 0.220 4042 D C 0.291 176.117 176.300 -0.790 0.000 1.103 4042 D CA -0.281 53.402 54.000 -0.529 0.000 0.886 4042 D CB 0.268 40.927 40.800 -0.235 0.000 1.025 4042 D HN 0.705 nan 8.370 nan 0.000 0.514 4043 W N 3.221 124.350 121.300 -0.285 0.000 2.402 4043 W HA -0.009 4.651 4.660 -0.000 0.000 0.286 4043 W C -0.828 175.622 176.519 -0.114 0.000 1.221 4043 W CA 0.463 57.772 57.345 -0.059 0.000 1.257 4043 W CB -0.618 28.953 29.460 0.184 0.000 1.120 4043 W HN 0.521 nan 8.180 nan 0.000 0.551 4044 P HA -0.044 nan 4.420 nan 0.000 0.220 4044 P C 1.738 178.985 177.300 -0.090 0.000 1.152 4044 P CA 2.088 65.188 63.100 -0.001 0.000 0.812 4044 P CB -0.265 31.441 31.700 0.010 0.000 0.792 4045 G N -0.503 108.209 108.800 -0.146 0.000 2.404 4045 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.214 4045 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.214 4045 G C 1.077 175.617 174.900 -0.601 0.000 1.189 4045 G CA 0.093 45.069 45.100 -0.207 0.000 0.789 4045 G HN 0.203 nan 8.290 nan 0.000 0.533 4046 F N 1.190 120.549 119.950 -0.986 0.000 2.773 4046 F HA 0.297 4.824 4.527 -0.000 0.000 0.299 4046 F C 2.042 177.580 175.800 -0.436 0.000 1.204 4046 F CA 0.507 57.792 58.000 -1.192 0.000 1.454 4046 F CB 0.138 38.637 39.000 -0.834 0.000 1.117 4046 F HN 0.050 nan 8.300 nan 0.000 0.590 4047 K N -0.882 119.281 120.400 -0.395 0.000 2.267 4047 K HA -0.000 4.320 4.320 -0.000 0.000 0.213 4047 K C 2.176 178.625 176.600 -0.252 0.000 1.060 4047 K CA 1.034 57.149 56.287 -0.287 0.000 0.935 4047 K CB -0.396 32.021 32.500 -0.138 0.000 1.096 4047 K HN 0.208 nan 8.250 nan 0.000 0.468 4048 T N 0.332 114.778 114.554 -0.180 0.000 2.760 4048 T HA -0.216 4.134 4.350 -0.000 0.000 0.269 4048 T C 1.932 176.598 174.700 -0.056 0.000 1.047 4048 T CA 1.344 63.382 62.100 -0.103 0.000 1.139 4048 T CB -0.491 68.341 68.868 -0.060 0.000 0.855 4048 T HN 0.198 nan 8.240 nan 0.000 0.471 4049 A N 2.295 125.063 122.820 -0.087 0.000 1.824 4049 A HA 0.098 4.418 4.320 -0.000 0.000 0.215 4049 A C 2.418 180.089 177.584 0.144 0.000 1.209 4049 A CA 1.524 53.626 52.037 0.107 0.000 0.614 4049 A CB -1.039 18.055 19.000 0.157 0.000 0.852 4049 A HN 0.541 nan 8.150 nan 0.000 0.447 4050 I N -0.128 120.455 120.570 0.021 0.000 2.229 4050 I HA -0.280 3.890 4.170 -0.000 0.000 0.250 4050 I C 0.747 176.896 176.117 0.055 0.000 1.096 4050 I CA 1.808 63.130 61.300 0.036 0.000 1.358 4050 I CB -0.597 37.317 38.000 -0.144 0.000 1.047 4050 I HN 0.299 nan 8.210 nan 0.000 0.422 4051 D N 0.465 120.841 120.400 -0.040 0.000 3.134 4051 D HA 0.129 4.769 4.640 -0.000 0.000 0.248 4051 D C 0.657 176.963 176.300 0.010 0.000 1.273 4051 D CA 0.188 54.160 54.000 -0.047 0.000 0.904 4051 D CB -0.078 40.639 40.800 -0.139 0.000 1.089 4051 D HN 0.296 nan 8.370 nan 0.000 0.478 4052 N N -1.178 117.569 118.700 0.077 0.000 2.370 4052 N HA -0.090 4.650 4.740 -0.000 0.000 0.313 4052 N C -0.478 175.091 175.510 0.099 0.000 0.694 4052 N CA -0.445 52.651 53.050 0.076 0.000 0.849 4052 N CB 0.241 38.784 38.487 0.094 0.000 2.143 4052 N HN 0.068 nan 8.380 nan 0.000 1.284 4053 Y N 3.951 124.275 120.300 0.040 0.000 2.921 4053 Y HA -0.138 4.412 4.550 -0.000 0.000 0.366 4053 Y C -0.626 175.286 175.900 0.019 0.000 1.280 4053 Y CA 0.686 58.802 58.100 0.026 0.000 1.630 4053 Y CB -0.039 38.429 38.460 0.013 0.000 1.151 4053 Y HN -0.049 nan 8.280 nan 0.000 0.552 4054 T N 5.842 120.039 114.554 -0.594 0.000 2.738 4054 T HA 0.653 5.003 4.350 -0.000 0.000 0.298 4054 T C 0.173 174.389 174.700 -0.805 0.000 0.962 4054 T CA 0.121 61.944 62.100 -0.462 0.000 0.972 4054 T CB 0.656 69.360 68.868 -0.273 0.000 0.928 4054 T HN 1.025 nan 8.240 nan 0.000 0.474 4055 G N 2.274 110.786 108.800 -0.480 0.000 2.473 4055 G HA2 0.387 4.347 3.960 -0.000 0.000 0.298 4055 G HA3 0.387 4.347 3.960 -0.000 0.000 0.298 4055 G C -0.302 174.674 174.900 0.127 0.000 1.575 4055 G CA -0.802 44.163 45.100 -0.226 0.000 0.846 4055 G HN 0.439 nan 8.290 nan 0.000 0.585 4056 E N 0.092 120.360 120.200 0.112 0.000 2.318 4056 E HA 0.062 4.412 4.350 -0.000 0.000 0.193 4056 E C 1.290 177.992 176.600 0.169 0.000 0.998 4056 E CA 1.152 57.626 56.400 0.123 0.000 0.859 4056 E CB 0.305 30.048 29.700 0.071 0.000 0.812 4056 E HN 0.553 nan 8.360 nan 0.000 0.492 4057 D N 0.259 120.789 120.400 0.216 0.000 2.328 4057 D HA 0.037 4.677 4.640 -0.000 0.000 0.221 4057 D C 0.093 176.507 176.300 0.190 0.000 1.072 4057 D CA 0.084 54.200 54.000 0.193 0.000 0.850 4057 D CB 0.436 41.365 40.800 0.215 0.000 0.922 4057 D HN -0.018 nan 8.370 nan 0.000 0.516 4058 L N 0.422 121.766 121.223 0.202 0.000 2.639 4058 L HA 0.441 4.781 4.340 -0.000 0.000 0.264 4058 L C -1.920 174.981 176.870 0.051 0.000 0.948 4058 L CA -0.206 54.593 54.840 -0.069 0.000 0.912 4058 L CB 1.689 43.483 42.059 -0.443 0.000 1.294 4058 L HN -0.022 nan 8.230 nan 0.000 0.412 4059 S N 5.211 120.922 115.700 0.019 0.000 2.614 4059 S HA 0.522 4.992 4.470 -0.000 0.000 0.288 4059 S C -0.897 173.769 174.600 0.110 0.000 1.137 4059 S CA -0.502 57.762 58.200 0.107 0.000 0.992 4059 S CB 1.047 64.309 63.200 0.104 0.000 1.026 4059 S HN 0.449 nan 8.310 nan 0.000 0.486 4060 F N 5.091 125.069 119.950 0.047 0.000 2.518 4060 F HA 0.381 4.908 4.527 -0.000 0.000 0.359 4060 F C 1.093 176.950 175.800 0.094 0.000 1.118 4060 F CA 0.471 58.511 58.000 0.067 0.000 1.287 4060 F CB 0.858 39.893 39.000 0.057 0.000 1.132 4060 F HN 0.797 nan 8.300 nan 0.000 0.587 4061 D N 2.792 122.632 120.400 -0.933 0.000 2.401 4061 D HA 0.121 4.761 4.640 -0.000 0.000 0.269 4061 D C -0.599 175.286 176.300 -0.691 0.000 1.117 4061 D CA -0.079 53.602 54.000 -0.531 0.000 0.829 4061 D CB 0.134 40.852 40.800 -0.136 0.000 1.350 4061 D HN 0.504 nan 8.370 nan 0.000 0.529 4062 K N -0.693 118.966 120.400 -1.235 0.000 2.600 4062 K HA 0.286 4.606 4.320 -0.000 0.000 0.262 4062 K C -2.397 174.268 176.600 0.109 0.000 0.935 4062 K CA -0.683 55.403 56.287 -0.337 0.000 0.866 4062 K CB 1.837 34.329 32.500 -0.013 0.000 1.354 4062 K HN -0.050 nan 8.250 nan 0.000 0.419 4063 Y N 2.063 122.588 120.300 0.375 0.000 2.598 4063 Y HA 0.683 5.233 4.550 -0.000 0.000 0.340 4063 Y C -1.282 174.794 175.900 0.294 0.000 1.038 4063 Y CA -0.310 58.031 58.100 0.402 0.000 1.100 4063 Y CB 2.058 40.764 38.460 0.410 0.000 1.281 4063 Y HN 0.715 nan 8.280 nan 0.000 0.488 4064 D N 1.917 121.897 120.400 -0.700 0.000 2.720 4064 D HA 0.238 4.878 4.640 -0.000 0.000 0.239 4064 D C -1.714 174.396 176.300 -0.317 0.000 1.218 4064 D CA -0.343 53.472 54.000 -0.309 0.000 0.748 4064 D CB 2.047 42.789 40.800 -0.097 0.000 1.387 4064 D HN 0.786 nan 8.370 nan 0.000 0.438 4065 Q N -0.069 119.698 119.800 -0.054 0.000 2.633 4065 Q HA 0.791 5.131 4.340 -0.000 0.000 0.292 4065 Q C -1.326 174.412 176.000 -0.436 0.000 1.089 4065 Q CA -0.995 54.714 55.803 -0.156 0.000 0.811 4065 Q CB 2.434 31.105 28.738 -0.113 0.000 1.472 4065 Q HN 0.222 nan 8.270 nan 0.000 0.464 4066 S N -0.162 115.176 115.700 -0.603 0.000 2.586 4066 S HA 0.282 4.752 4.470 -0.000 0.000 0.296 4066 S C -1.805 172.558 174.600 -0.395 0.000 1.120 4066 S CA -0.515 57.245 58.200 -0.733 0.000 0.927 4066 S CB 1.197 63.348 63.200 -1.749 0.000 1.114 4066 S HN 0.475 nan 8.310 nan 0.000 0.453 4067 T N 5.636 120.058 114.554 -0.220 0.000 2.758 4067 T HA 0.589 4.939 4.350 -0.000 0.000 0.285 4067 T C 0.047 174.706 174.700 -0.069 0.000 0.981 4067 T CA -0.359 61.676 62.100 -0.108 0.000 0.965 4067 T CB 0.498 69.330 68.868 -0.060 0.000 0.927 4067 T HN 0.537 nan 8.240 nan 0.000 0.448 4078 M N -0.339 119.315 119.600 0.089 0.000 2.349 4078 M HA 0.219 4.699 4.480 -0.000 0.000 0.266 4078 M C 1.417 177.784 176.300 0.110 0.000 1.076 4078 M CA 1.958 57.312 55.300 0.089 0.000 1.126 4078 M CB -0.287 32.342 32.600 0.048 0.000 1.392 4078 M HN 0.032 nan 8.290 nan 0.000 0.440 4079 V N 1.293 121.279 119.914 0.120 0.000 2.323 4079 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 4079 V C 1.875 178.017 176.094 0.079 0.000 1.041 4079 V CA 1.979 64.354 62.300 0.126 0.000 1.025 4079 V CB -0.638 31.247 31.823 0.103 0.000 0.656 4079 V HN 0.498 nan 8.190 nan 0.000 0.451 4080 D N -0.547 119.887 120.400 0.058 0.000 2.378 4080 D HA -0.123 4.517 4.640 -0.000 0.000 0.222 4080 D C 2.015 178.342 176.300 0.045 0.000 0.980 4080 D CA 0.752 54.773 54.000 0.035 0.000 0.907 4080 D CB 0.209 41.021 40.800 0.020 0.000 0.899 4080 D HN 0.422 nan 8.370 nan 0.000 0.527 4081 K N 0.357 120.800 120.400 0.071 0.000 2.078 4081 K HA 0.022 4.342 4.320 -0.000 0.000 0.203 4081 K C 2.251 178.925 176.600 0.123 0.000 1.043 4081 K CA 0.108 56.444 56.287 0.081 0.000 0.960 4081 K CB 0.218 32.768 32.500 0.082 0.000 0.761 4081 K HN -0.021 nan 8.250 nan 0.000 0.448 4082 I N 1.573 122.231 120.570 0.147 0.000 2.118 4082 I HA -0.339 3.831 4.170 -0.000 0.000 0.241 4082 I C 2.502 178.756 176.117 0.228 0.000 1.070 4082 I CA 1.504 62.931 61.300 0.213 0.000 1.327 4082 I CB -0.500 37.627 38.000 0.212 0.000 1.034 4082 I HN 0.244 nan 8.210 nan 0.000 0.405 4083 A N 0.701 123.603 122.820 0.136 0.000 1.892 4083 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 4083 A C 2.384 180.025 177.584 0.096 0.000 1.188 4083 A CA 2.336 54.424 52.037 0.084 0.000 0.631 4083 A CB -0.696 18.320 19.000 0.026 0.000 0.822 4083 A HN 0.410 nan 8.150 nan 0.000 0.447 4084 K N -1.481 118.967 120.400 0.080 0.000 2.020 4084 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 4084 K C 1.815 178.488 176.600 0.121 0.000 1.050 4084 K CA 2.040 58.357 56.287 0.050 0.000 0.929 4084 K CB -0.427 32.096 32.500 0.039 0.000 0.714 4084 K HN 0.410 nan 8.250 nan 0.000 0.443 4085 F N 1.697 121.670 119.950 0.038 0.000 2.065 4085 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 4085 F C 1.706 177.539 175.800 0.054 0.000 1.112 4085 F CA 1.619 59.637 58.000 0.029 0.000 1.212 4085 F CB -0.534 38.490 39.000 0.040 0.000 0.975 4085 F HN 0.014 nan 8.300 nan 0.000 0.476 4086 L N -0.527 120.620 121.223 -0.127 0.000 1.976 4086 L HA -0.285 4.055 4.340 -0.000 0.000 0.209 4086 L C 2.788 179.618 176.870 -0.067 0.000 1.071 4086 L CA 1.840 56.616 54.840 -0.107 0.000 0.746 4086 L CB -1.408 40.693 42.059 0.069 0.000 0.890 4086 L HN 0.312 nan 8.230 nan 0.000 0.432 4087 H N 0.859 119.861 119.070 -0.113 0.000 2.267 4087 H HA -0.247 4.309 4.556 -0.000 0.000 0.291 4087 H C 1.771 177.003 175.328 -0.160 0.000 1.094 4087 H CA 2.555 58.532 56.048 -0.118 0.000 1.227 4087 H CB -0.168 29.540 29.762 -0.089 0.000 1.351 4087 H HN 0.372 nan 8.280 nan 0.000 0.483 4088 D N 0.588 121.065 120.400 0.127 0.000 2.077 4088 D HA -0.083 4.557 4.640 -0.000 0.000 0.196 4088 D C 2.392 178.511 176.300 -0.302 0.000 0.986 4088 D CA 1.377 55.372 54.000 -0.009 0.000 0.829 4088 D CB -0.812 39.994 40.800 0.009 0.000 0.983 4088 D HN 0.494 nan 8.370 nan 0.000 0.453 4089 A N 0.472 122.954 122.820 -0.563 0.000 1.958 4089 A HA -0.179 4.141 4.320 -0.000 0.000 0.221 4089 A C 0.785 177.589 177.584 -1.299 0.000 1.178 4089 A CA 1.265 52.668 52.037 -1.057 0.000 0.642 4089 A CB -0.565 17.367 19.000 -1.779 0.000 0.816 4089 A HN 0.237 nan 8.150 nan 0.000 0.453 4090 F N -1.862 117.862 119.950 -0.377 0.000 2.584 4090 F HA 0.550 5.077 4.527 -0.000 0.000 0.328 4090 F C 1.014 176.584 175.800 -0.384 0.000 1.407 4090 F CA -0.354 57.429 58.000 -0.362 0.000 1.145 4090 F CB 0.393 39.173 39.000 -0.366 0.000 1.440 4090 F HN 0.108 nan 8.300 nan 0.000 0.580 4091 A N 0.328 122.977 122.820 -0.285 0.000 2.258 4091 A HA 0.325 4.645 4.320 -0.000 0.000 0.206 4091 A C 2.019 179.432 177.584 -0.285 0.000 1.222 4091 A CA 1.228 53.048 52.037 -0.361 0.000 0.822 4091 A CB -0.472 18.348 19.000 -0.300 0.000 0.804 4091 A HN 0.602 nan 8.150 nan 0.000 0.483 4092 A N -1.102 121.550 122.820 -0.280 0.000 1.911 4092 A HA 0.270 4.590 4.320 -0.000 0.000 0.212 4092 A C 1.854 179.196 177.584 -0.404 0.000 1.189 4092 A CA 1.638 53.461 52.037 -0.357 0.000 0.639 4092 A CB -0.092 18.577 19.000 -0.552 0.000 0.839 4092 A HN 0.368 nan 8.150 nan 0.000 0.449 4093 V N -1.126 118.555 119.914 -0.388 0.000 2.870 4093 V HA 0.091 4.211 4.120 -0.000 0.000 0.232 4093 V C 1.005 176.968 176.094 -0.218 0.000 1.161 4093 V CA 0.215 62.347 62.300 -0.279 0.000 1.204 4093 V CB -0.421 31.224 31.823 -0.296 0.000 1.003 4093 V HN 0.148 nan 8.190 nan 0.000 0.499 4094 V N 2.134 121.909 119.914 -0.232 0.000 2.872 4094 V HA 0.165 4.285 4.120 -0.000 0.000 0.307 4094 V C -0.505 175.443 176.094 -0.244 0.000 1.072 4094 V CA 0.673 62.828 62.300 -0.242 0.000 1.148 4094 V CB 0.490 32.199 31.823 -0.189 0.000 0.954 4094 V HN 0.515 nan 8.190 nan 0.000 0.490 4095 D N 3.568 123.886 120.400 -0.136 0.000 2.613 4095 D HA 0.428 5.068 4.640 -0.000 0.000 0.230 4095 D C -0.225 176.127 176.300 0.086 0.000 1.365 4095 D CA -0.418 53.578 54.000 -0.006 0.000 0.976 4095 D CB 1.910 42.671 40.800 -0.066 0.000 1.415 4095 D HN 0.289 nan 8.370 nan 0.000 0.589 4096 L N 1.015 122.398 121.223 0.266 0.000 6.828 4096 L HA -0.348 3.992 4.340 -0.000 0.000 0.053 4096 L C 1.856 178.720 176.870 -0.011 0.000 1.638 4096 L CA 1.386 56.259 54.840 0.056 0.000 1.687 4096 L CB -1.703 40.370 42.059 0.023 0.000 2.704 4096 L HN 0.494 nan 8.230 nan 0.000 1.061 4097 S N -0.772 114.912 115.700 -0.027 0.000 2.603 4097 S HA 0.022 4.492 4.470 -0.000 0.000 0.220 4097 S C 1.261 175.838 174.600 -0.037 0.000 0.967 4097 S CA 0.255 58.435 58.200 -0.032 0.000 0.920 4097 S CB -0.095 63.089 63.200 -0.027 0.000 0.773 4097 S HN 0.321 nan 8.310 nan 0.000 0.529 4098 K N 1.595 121.969 120.400 -0.043 0.000 2.487 4098 K HA 0.173 4.493 4.320 -0.000 0.000 0.192 4098 K C 1.350 177.899 176.600 -0.085 0.000 1.027 4098 K CA 0.272 56.528 56.287 -0.053 0.000 1.054 4098 K CB -0.095 32.377 32.500 -0.048 0.000 0.824 4098 K HN 0.541 nan 8.250 nan 0.000 0.510 4099 L N -5.041 116.116 121.223 -0.110 0.000 2.685 4099 L HA 0.448 4.788 4.340 -0.000 0.000 0.235 4099 L C 1.934 178.742 176.870 -0.102 0.000 1.070 4099 L CA 0.293 55.029 54.840 -0.174 0.000 0.888 4099 L CB -0.428 41.439 42.059 -0.320 0.000 1.203 4099 L HN -0.220 nan 8.230 nan 0.000 0.499 4100 A N 1.032 123.811 122.820 -0.068 0.000 2.125 4100 A HA 0.155 4.475 4.320 -0.000 0.000 0.219 4100 A C 2.389 179.947 177.584 -0.043 0.000 1.156 4100 A CA 1.642 53.654 52.037 -0.041 0.000 0.671 4100 A CB -0.567 18.419 19.000 -0.023 0.000 0.794 4100 A HN 0.581 nan 8.150 nan 0.000 0.459 4101 A N -0.303 122.491 122.820 -0.044 0.000 1.935 4101 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 4101 A C 1.956 179.516 177.584 -0.040 0.000 1.178 4101 A CA 1.060 53.075 52.037 -0.036 0.000 0.640 4101 A CB -0.384 18.599 19.000 -0.028 0.000 0.825 4101 A HN 0.445 nan 8.150 nan 0.000 0.447 4102 I N -0.370 120.180 120.570 -0.033 0.000 2.439 4102 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 4102 I C 2.189 178.288 176.117 -0.030 0.000 1.139 4102 I CA 0.871 62.169 61.300 -0.004 0.000 1.438 4102 I CB -0.145 37.887 38.000 0.054 0.000 1.085 4102 I HN 0.286 nan 8.210 nan 0.000 0.427 4103 I N 0.170 120.704 120.570 -0.062 0.000 2.206 4103 I HA -0.257 3.912 4.170 -0.000 0.000 0.239 4103 I C 2.497 178.370 176.117 -0.407 0.000 1.078 4103 I CA 1.267 62.446 61.300 -0.201 0.000 1.367 4103 I CB -0.175 37.734 38.000 -0.151 0.000 1.078 4103 I HN 0.190 nan 8.210 nan 0.000 0.413 4104 L N 0.848 121.936 121.223 -0.225 0.000 2.042 4104 L HA -0.297 4.043 4.340 -0.000 0.000 0.210 4104 L C 2.164 178.978 176.870 -0.092 0.000 1.076 4104 L CA 1.870 56.636 54.840 -0.124 0.000 0.749 4104 L CB -0.508 41.538 42.059 -0.022 0.000 0.893 4104 L HN 0.332 nan 8.230 nan 0.000 0.432 4105 N N -1.534 117.112 118.700 -0.089 0.000 2.258 4105 N HA -0.189 4.551 4.740 -0.000 0.000 0.187 4105 N C 1.396 176.855 175.510 -0.085 0.000 1.012 4105 N CA 1.659 54.672 53.050 -0.061 0.000 0.870 4105 N CB 0.062 38.521 38.487 -0.047 0.000 0.977 4105 N HN 0.457 nan 8.380 nan 0.000 0.434 4106 T N 0.771 115.220 114.554 -0.175 0.000 2.643 4106 T HA -0.052 4.297 4.350 -0.000 0.000 0.256 4106 T C 1.459 176.094 174.700 -0.107 0.000 1.061 4106 T CA 0.675 62.647 62.100 -0.213 0.000 1.163 4106 T CB -0.498 68.099 68.868 -0.453 0.000 0.865 4106 T HN 0.083 nan 8.240 nan 0.000 0.407 4107 F N 2.479 122.296 119.950 -0.222 0.000 2.141 4107 F HA -0.167 4.359 4.527 -0.000 0.000 0.300 4107 F C 2.755 178.513 175.800 -0.070 0.000 1.079 4107 F CA 1.517 59.420 58.000 -0.163 0.000 1.264 4107 F CB -1.903 37.033 39.000 -0.108 0.000 1.011 4107 F HN 0.298 nan 8.300 nan 0.000 0.487 4108 T N -3.603 111.031 114.554 0.134 0.000 3.169 4108 T HA 0.062 4.412 4.350 -0.000 0.000 0.250 4108 T C 0.957 175.666 174.700 0.015 0.000 1.111 4108 T CA 0.587 62.737 62.100 0.083 0.000 1.010 4108 T CB -0.412 68.495 68.868 0.064 0.000 0.984 4108 T HN 0.154 nan 8.240 nan 0.000 0.537 4109 N N -0.202 118.480 118.700 -0.030 0.000 2.307 4109 N HA 0.264 5.004 4.740 -0.000 0.000 0.248 4109 N C 1.127 176.525 175.510 -0.188 0.000 1.322 4109 N CA -0.264 52.725 53.050 -0.101 0.000 0.861 4109 N CB -0.098 38.339 38.487 -0.084 0.000 1.303 4109 N HN 0.076 nan 8.380 nan 0.000 0.498 4110 L N 0.772 121.889 121.223 -0.177 0.000 1.978 4110 L HA -0.219 4.121 4.340 -0.000 0.000 0.218 4110 L C 2.013 178.524 176.870 -0.597 0.000 1.075 4110 L CA 1.978 56.635 54.840 -0.304 0.000 0.767 4110 L CB -0.794 41.204 42.059 -0.103 0.000 0.890 4110 L HN 0.521 nan 8.230 nan 0.000 0.434 4111 E N -0.339 119.266 120.200 -0.992 0.000 2.113 4111 E HA -0.330 4.020 4.350 -0.000 0.000 0.210 4111 E C 1.952 178.058 176.600 -0.824 0.000 1.040 4111 E CA 2.344 57.729 56.400 -1.692 0.000 0.847 4111 E CB 0.017 28.850 29.700 -1.446 0.000 0.755 4111 E HN 0.480 nan 8.360 nan 0.000 0.459 4112 E N -0.149 119.757 120.200 -0.490 0.000 2.001 4112 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 4112 E C 1.994 178.442 176.600 -0.253 0.000 0.994 4112 E CA 1.318 57.541 56.400 -0.295 0.000 0.815 4112 E CB -0.043 29.536 29.700 -0.201 0.000 0.770 4112 E HN 0.124 nan 8.360 nan 0.000 0.453 4113 E N 0.244 120.313 120.200 -0.218 0.000 2.164 4113 E HA -0.302 4.048 4.350 -0.000 0.000 0.206 4113 E C 1.940 178.406 176.600 -0.224 0.000 1.032 4113 E CA 1.400 57.707 56.400 -0.156 0.000 0.832 4113 E CB -0.557 29.096 29.700 -0.079 0.000 0.742 4113 E HN 0.126 nan 8.360 nan 0.000 0.460 4114 S N -0.436 115.112 115.700 -0.253 0.000 2.380 4114 S HA -0.297 4.173 4.470 -0.000 0.000 0.229 4114 S C 2.029 176.577 174.600 -0.087 0.000 1.050 4114 S CA 2.142 60.276 58.200 -0.110 0.000 1.100 4114 S CB -0.596 62.648 63.200 0.074 0.000 0.984 4114 S HN 0.369 nan 8.310 nan 0.000 0.434 4115 S N 1.436 117.069 115.700 -0.112 0.000 2.443 4115 S HA -0.147 4.323 4.470 -0.000 0.000 0.246 4115 S C 1.159 175.665 174.600 -0.156 0.000 1.058 4115 S CA 1.043 59.181 58.200 -0.104 0.000 1.028 4115 S CB -0.839 62.291 63.200 -0.117 0.000 0.821 4115 S HN 0.903 nan 8.310 nan 0.000 0.484 4116 S N 0.423 115.956 115.700 -0.280 0.000 2.645 4116 S HA 0.537 5.007 4.470 -0.000 0.000 0.266 4116 S C 0.895 175.242 174.600 -0.421 0.000 1.258 4116 S CA -0.283 57.642 58.200 -0.458 0.000 0.990 4116 S CB 1.407 64.056 63.200 -0.919 0.000 0.967 4116 S HN 0.245 nan 8.310 nan 0.000 0.556 4117 G N -0.170 108.380 108.800 -0.416 0.000 3.518 4117 G HA2 0.354 4.314 3.960 -0.000 0.000 0.273 4117 G HA3 0.354 4.314 3.960 -0.000 0.000 0.273 4117 G C 0.125 174.955 174.900 -0.116 0.000 1.199 4117 G CA -0.288 44.686 45.100 -0.210 0.000 0.899 4117 G HN 0.741 nan 8.290 nan 0.000 0.533 4118 F N -1.855 118.084 119.950 -0.019 0.000 2.746 4118 F HA 0.530 5.057 4.527 -0.000 0.000 0.320 4118 F C -0.033 175.778 175.800 0.020 0.000 1.097 4118 F CA -1.765 56.190 58.000 -0.075 0.000 1.195 4118 F CB 0.032 38.966 39.000 -0.111 0.000 1.056 4118 F HN -0.166 nan 8.300 nan 0.000 0.562 4119 L N 2.592 124.023 121.223 0.346 0.000 2.294 4119 L HA 0.511 4.851 4.340 -0.000 0.000 0.283 4119 L C -0.749 176.349 176.870 0.379 0.000 1.015 4119 L CA -0.712 54.363 54.840 0.393 0.000 0.831 4119 L CB 1.606 43.793 42.059 0.214 0.000 1.217 4119 L HN -0.001 nan 8.230 nan 0.000 0.420 4120 Q N 3.369 123.401 119.800 0.387 0.000 2.372 4120 Q HA 0.348 4.688 4.340 -0.000 0.000 0.259 4120 Q C -1.064 175.083 176.000 0.244 0.000 0.993 4120 Q CA -0.321 55.608 55.803 0.211 0.000 0.854 4120 Q CB 1.075 29.760 28.738 -0.089 0.000 1.231 4120 Q HN 0.368 nan 8.270 nan 0.000 0.462 4121 F N 3.319 123.199 119.950 -0.117 0.000 2.378 4121 F HA 0.679 5.206 4.527 -0.000 0.000 0.319 4121 F C -0.123 175.468 175.800 -0.349 0.000 1.155 4121 F CA -0.022 57.557 58.000 -0.702 0.000 1.157 4121 F CB 0.992 39.393 39.000 -0.999 0.000 1.252 4121 F HN 0.718 nan 8.300 nan 0.000 0.550 4122 N N -0.006 117.964 118.700 -1.217 0.000 3.521 4122 N HA 0.298 5.038 4.740 -0.000 0.000 0.228 4122 N C -1.644 173.350 175.510 -0.859 0.000 1.328 4122 N CA -0.022 52.601 53.050 -0.711 0.000 0.907 4122 N CB 1.420 39.790 38.487 -0.196 0.000 1.487 4122 N HN 0.806 nan 8.380 nan 0.000 0.503 4123 T N -1.277 112.999 114.554 -0.462 0.000 2.887 4123 T HA 0.441 4.791 4.350 -0.000 0.000 0.292 4123 T C 0.142 174.744 174.700 -0.163 0.000 1.087 4123 T CA -0.543 61.368 62.100 -0.315 0.000 1.009 4123 T CB 1.673 70.406 68.868 -0.225 0.000 1.203 4123 T HN 0.456 nan 8.240 nan 0.000 0.518 4124 N N 0.499 119.132 118.700 -0.111 0.000 2.236 4124 N HA 0.114 4.854 4.740 -0.000 0.000 0.196 4124 N C 0.807 176.286 175.510 -0.051 0.000 1.114 4124 N CA 0.504 53.511 53.050 -0.071 0.000 0.859 4124 N CB -0.246 38.208 38.487 -0.054 0.000 0.982 4124 N HN 0.688 nan 8.380 nan 0.000 0.493 4125 N N -0.985 117.684 118.700 -0.052 0.000 3.773 4125 N HA -0.291 4.449 4.740 -0.000 0.000 0.227 4125 N C 1.211 176.704 175.510 -0.028 0.000 0.182 4125 N CA 2.542 55.571 53.050 -0.035 0.000 3.385 4125 N CB -1.726 36.744 38.487 -0.029 0.000 1.230 4125 N HN 0.177 nan 8.380 nan 0.000 0.280 4126 V N -0.981 118.918 119.914 -0.026 0.000 2.283 4126 V HA 0.012 4.132 4.120 -0.000 0.000 0.243 4126 V C 1.998 178.078 176.094 -0.024 0.000 1.039 4126 V CA 2.248 64.535 62.300 -0.022 0.000 1.016 4126 V CB -0.706 31.105 31.823 -0.020 0.000 0.650 4126 V HN 0.341 nan 8.190 nan 0.000 0.449 4127 K N 0.031 120.415 120.400 -0.027 0.000 2.585 4127 K HA -0.051 4.269 4.320 -0.000 0.000 0.194 4127 K C 0.326 176.908 176.600 -0.030 0.000 1.037 4127 K CA 0.236 56.507 56.287 -0.027 0.000 0.964 4127 K CB -0.315 32.169 32.500 -0.027 0.000 0.787 4127 K HN 0.365 nan 8.250 nan 0.000 0.488 4128 K N 1.504 121.887 120.400 -0.029 0.000 3.540 4128 K HA -0.220 4.100 4.320 -0.000 0.000 0.274 4128 K C -0.717 175.867 176.600 -0.028 0.000 0.890 4128 K CA 0.901 57.172 56.287 -0.026 0.000 0.701 4128 K CB -1.476 31.008 32.500 -0.026 0.000 1.523 4128 K HN 0.683 nan 8.250 nan 0.000 0.450 4129 N N -2.449 116.235 118.700 -0.026 0.000 3.157 4129 N HA 0.712 5.452 4.740 -0.000 0.000 0.291 4129 N C -0.793 174.712 175.510 -0.008 0.000 1.515 4129 N CA -0.233 52.810 53.050 -0.012 0.000 0.807 4129 N CB 1.489 39.967 38.487 -0.016 0.000 1.672 4129 N HN 0.045 nan 8.380 nan 0.000 0.592 4130 S N -1.535 114.207 115.700 0.070 0.000 2.819 4130 S HA 0.909 5.379 4.470 -0.000 0.000 0.299 4130 S C -1.198 173.505 174.600 0.172 0.000 1.192 4130 S CA -0.032 58.170 58.200 0.003 0.000 0.847 4130 S CB 0.718 64.008 63.200 0.149 0.000 1.224 4130 S HN 1.822 nan 8.310 nan 0.000 0.537 4131 S N -1.410 114.238 115.700 -0.088 0.000 2.633 4131 S HA 0.594 5.064 4.470 -0.000 0.000 0.271 4131 S C -2.515 171.843 174.600 -0.403 0.000 1.112 4131 S CA -1.023 57.179 58.200 0.003 0.000 0.828 4131 S CB -0.136 63.103 63.200 0.064 0.000 1.086 4131 S HN 0.917 nan 8.310 nan 0.000 0.461 4132 W N 0.780 122.013 121.300 -0.112 0.000 2.739 4132 W HA 0.611 5.271 4.660 -0.000 0.000 0.331 4132 W C -0.412 176.180 176.519 0.122 0.000 1.049 4132 W CA -0.197 57.115 57.345 -0.055 0.000 1.234 4132 W CB 1.892 31.226 29.460 -0.209 0.000 1.404 4132 W HN 0.854 nan 8.180 nan 0.000 0.477 4133 E N 3.287 123.770 120.200 0.472 0.000 2.014 4133 E HA 0.127 4.477 4.350 -0.000 0.000 0.275 4133 E C -1.823 175.029 176.600 0.420 0.000 0.997 4133 E CA -0.666 55.985 56.400 0.419 0.000 0.804 4133 E CB 0.147 30.127 29.700 0.467 0.000 1.090 4133 E HN 0.291 nan 8.360 nan 0.000 0.401 4134 Y N 4.897 125.316 120.300 0.199 0.000 2.328 4134 Y HA 0.471 5.021 4.550 -0.000 0.000 0.333 4134 Y C -0.844 175.004 175.900 -0.087 0.000 0.958 4134 Y CA -1.131 57.021 58.100 0.087 0.000 1.167 4134 Y CB 0.764 39.309 38.460 0.142 0.000 1.151 4134 Y HN 0.459 nan 8.280 nan 0.000 0.470 4135 R N 4.603 124.811 120.500 -0.488 0.000 2.532 4135 R HA 0.778 5.118 4.340 -0.000 0.000 0.295 4135 R C -1.543 174.140 176.300 -1.029 0.000 0.968 4135 R CA -1.180 54.376 56.100 -0.906 0.000 0.916 4135 R CB 2.397 31.807 30.300 -1.483 0.000 1.124 4135 R HN 0.493 nan 8.270 nan 0.000 0.463 4136 V N 3.890 123.327 119.914 -0.796 0.000 2.932 4136 V HA 0.417 4.537 4.120 -0.000 0.000 0.307 4136 V C -1.913 173.838 176.094 -0.573 0.000 1.147 4136 V CA -0.913 60.892 62.300 -0.826 0.000 0.951 4136 V CB 2.296 33.391 31.823 -1.214 0.000 1.031 4136 V HN 0.553 nan 8.190 nan 0.000 0.426 4137 L N 6.915 127.818 121.223 -0.533 0.000 2.384 4137 L HA 0.668 5.008 4.340 -0.000 0.000 0.261 4137 L C -1.291 175.379 176.870 -0.334 0.000 1.024 4137 L CA -0.054 54.556 54.840 -0.382 0.000 0.899 4137 L CB 0.803 42.723 42.059 -0.232 0.000 1.243 4137 L HN 0.518 nan 8.230 nan 0.000 0.449 4138 F N 2.667 122.565 119.950 -0.088 0.000 2.421 4138 F HA 0.557 5.084 4.527 -0.000 0.000 0.358 4138 F C 0.755 176.541 175.800 -0.024 0.000 1.115 4138 F CA -0.461 57.498 58.000 -0.068 0.000 1.160 4138 F CB 1.009 39.952 39.000 -0.095 0.000 1.123 4138 F HN 0.511 nan 8.300 nan 0.000 0.508 4139 S N 3.026 118.846 115.700 0.199 0.000 2.647 4139 S HA 0.845 5.314 4.470 -0.000 0.000 0.300 4139 S C -0.668 174.048 174.600 0.194 0.000 1.129 4139 S CA -0.804 57.530 58.200 0.223 0.000 1.029 4139 S CB 1.337 64.665 63.200 0.214 0.000 1.007 4139 S HN 0.614 nan 8.310 nan 0.000 0.484 4140 V N -1.194 118.869 119.914 0.248 0.000 3.126 4140 V HA 0.836 4.956 4.120 -0.000 0.000 0.314 4140 V C -2.997 173.253 176.094 0.260 0.000 1.138 4140 V CA -3.039 59.374 62.300 0.187 0.000 1.034 4140 V CB 1.174 33.069 31.823 0.120 0.000 1.075 4140 V HN 0.622 nan 8.190 nan 0.000 0.442 4141 P HA 0.180 nan 4.420 nan 0.000 0.272 4141 P C -0.272 177.177 177.300 0.248 0.000 1.248 4141 P CA 0.335 63.565 63.100 0.215 0.000 0.799 4141 P CB 0.468 32.249 31.700 0.135 0.000 0.997 4142 F N -1.084 118.910 119.950 0.074 0.000 2.711 4142 F HA 0.417 4.944 4.527 -0.000 0.000 0.296 4142 F C 0.703 176.509 175.800 0.011 0.000 1.096 4142 F CA 1.147 59.138 58.000 -0.015 0.000 1.280 4142 F CB 0.846 39.791 39.000 -0.093 0.000 1.060 4142 F HN 0.592 nan 8.300 nan 0.000 0.608 4143 G N 0.725 109.688 108.800 0.271 0.000 2.402 4143 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.666 4143 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.666 4143 G C -0.800 174.187 174.900 0.145 0.000 1.402 4143 G CA -0.445 44.758 45.100 0.173 0.000 0.920 4143 G HN 0.009 nan 8.290 nan 0.000 0.651 4144 D N -0.334 120.123 120.400 0.095 0.000 2.384 4144 D HA -0.063 4.577 4.640 -0.000 0.000 0.222 4144 D C 2.007 178.350 176.300 0.071 0.000 0.976 4144 D CA 1.193 55.236 54.000 0.072 0.000 0.915 4144 D CB 0.203 41.033 40.800 0.050 0.000 0.896 4144 D HN 0.379 nan 8.370 nan 0.000 0.523 4145 N N 0.360 119.115 118.700 0.092 0.000 2.409 4145 N HA -0.020 4.720 4.740 -0.000 0.000 0.179 4145 N C -0.286 175.266 175.510 0.070 0.000 1.032 4145 N CA 0.605 53.705 53.050 0.083 0.000 0.898 4145 N CB 0.316 38.867 38.487 0.106 0.000 0.971 4145 N HN 0.022 nan 8.380 nan 0.000 0.441 4146 A N -0.098 122.775 122.820 0.089 0.000 3.277 4146 A HA 0.320 4.640 4.320 -0.000 0.000 0.281 4146 A C -1.918 175.726 177.584 0.099 0.000 1.179 4146 A CA -0.822 51.245 52.037 0.050 0.000 0.879 4146 A CB 0.493 19.402 19.000 -0.152 0.000 1.374 4146 A HN 0.120 nan 8.150 nan 0.000 0.590 4147 P HA -0.173 nan 4.420 nan 0.000 0.216 4147 P C 1.349 178.682 177.300 0.055 0.000 1.150 4147 P CA 1.728 64.871 63.100 0.071 0.000 0.843 4147 P CB 0.226 31.952 31.700 0.044 0.000 0.787 4148 S N -1.894 113.806 115.700 0.001 0.000 2.481 4148 S HA -0.024 4.446 4.470 -0.000 0.000 0.231 4148 S C 0.600 175.081 174.600 -0.199 0.000 0.996 4148 S CA 0.570 58.697 58.200 -0.121 0.000 0.942 4148 S CB -0.615 62.429 63.200 -0.259 0.000 0.768 4148 S HN 0.189 nan 8.310 nan 0.000 0.520 4149 Y N 0.939 121.199 120.300 -0.067 0.000 2.376 4149 Y HA 0.546 5.096 4.550 -0.000 0.000 0.325 4149 Y C -0.235 175.715 175.900 0.083 0.000 1.199 4149 Y CA -1.473 56.532 58.100 -0.160 0.000 1.206 4149 Y CB 0.823 38.925 38.460 -0.597 0.000 1.229 4149 Y HN 0.157 nan 8.280 nan 0.000 0.480 4150 F N -0.503 119.532 119.950 0.142 0.000 2.654 4150 F HA 0.592 5.118 4.527 -0.000 0.000 0.308 4150 F C -2.211 173.686 175.800 0.161 0.000 1.108 4150 F CA -1.798 56.299 58.000 0.161 0.000 0.957 4150 F CB 0.817 39.879 39.000 0.102 0.000 1.309 4150 F HN 0.219 nan 8.300 nan 0.000 0.446 4151 Y N 1.374 121.870 120.300 0.326 0.000 2.304 4151 Y HA 0.597 5.147 4.550 -0.000 0.000 0.328 4151 Y C 0.008 176.021 175.900 0.188 0.000 1.123 4151 Y CA -0.785 57.400 58.100 0.142 0.000 1.218 4151 Y CB 1.904 40.396 38.460 0.054 0.000 1.207 4151 Y HN 0.707 nan 8.280 nan 0.000 0.495 4152 S N 4.297 120.167 115.700 0.283 0.000 2.733 4152 S HA 0.310 4.780 4.470 -0.000 0.000 0.307 4152 S C -1.384 173.240 174.600 0.041 0.000 1.127 4152 S CA -0.566 57.739 58.200 0.176 0.000 1.097 4152 S CB 0.532 63.819 63.200 0.146 0.000 1.003 4152 S HN 0.462 nan 8.310 nan 0.000 0.477 4153 L N 5.842 127.061 121.223 -0.007 0.000 2.270 4153 L HA 0.508 4.848 4.340 -0.000 0.000 0.286 4153 L C -0.787 176.015 176.870 -0.114 0.000 1.059 4153 L CA -0.282 54.477 54.840 -0.135 0.000 0.839 4153 L CB 0.614 42.570 42.059 -0.172 0.000 1.221 4153 L HN 0.395 nan 8.230 nan 0.000 0.431 4154 V N 4.811 124.677 119.914 -0.081 0.000 2.372 4154 V HA 0.352 4.472 4.120 -0.000 0.000 0.261 4154 V C 0.442 176.567 176.094 0.052 0.000 1.055 4154 V CA -0.133 62.093 62.300 -0.124 0.000 0.930 4154 V CB 0.371 32.073 31.823 -0.203 0.000 1.031 4154 V HN 0.834 nan 8.190 nan 0.000 0.479 4155 T N 3.700 118.242 114.554 -0.021 0.000 2.856 4155 T HA 0.591 4.941 4.350 -0.000 0.000 0.283 4155 T C 0.009 174.711 174.700 0.005 0.000 1.008 4155 T CA -0.470 61.670 62.100 0.067 0.000 0.997 4155 T CB 1.757 70.628 68.868 0.005 0.000 0.992 4155 T HN 0.635 nan 8.240 nan 0.000 0.454 4156 T N 2.676 117.345 114.554 0.191 0.000 2.863 4156 T HA 0.682 5.032 4.350 -0.000 0.000 0.285 4156 T C -0.530 174.282 174.700 0.187 0.000 1.009 4156 T CA -0.601 61.570 62.100 0.119 0.000 0.989 4156 T CB 0.981 70.069 68.868 0.368 0.000 1.004 4156 T HN 0.458 nan 8.240 nan 0.000 0.455 4157 I N 3.138 123.807 120.570 0.164 0.000 2.497 4157 I HA 0.295 4.465 4.170 -0.000 0.000 0.284 4157 I C -1.298 175.013 176.117 0.323 0.000 1.060 4157 I CA -0.864 60.596 61.300 0.266 0.000 1.071 4157 I CB 1.844 40.049 38.000 0.342 0.000 1.216 4157 I HN 0.343 nan 8.210 nan 0.000 0.442 4158 L N 8.997 130.384 121.223 0.273 0.000 2.257 4158 L HA 0.542 4.882 4.340 -0.000 0.000 0.290 4158 L C -0.268 176.756 176.870 0.257 0.000 1.044 4158 L CA -0.206 54.792 54.840 0.263 0.000 0.810 4158 L CB 0.803 42.980 42.059 0.197 0.000 1.193 4158 L HN 0.389 nan 8.230 nan 0.000 0.425 4159 I N 2.268 123.014 120.570 0.293 0.000 2.330 4159 I HA 0.462 4.632 4.170 -0.000 0.000 0.286 4159 I C -0.448 175.908 176.117 0.399 0.000 1.025 4159 I CA -0.396 61.085 61.300 0.302 0.000 1.197 4159 I CB 1.060 39.179 38.000 0.197 0.000 1.358 4159 I HN 0.425 nan 8.210 nan 0.000 0.467 4160 T N 4.850 119.624 114.554 0.366 0.000 2.902 4160 T HA 0.857 5.207 4.350 -0.000 0.000 0.283 4160 T C 0.098 175.056 174.700 0.431 0.000 1.009 4160 T CA -0.529 61.786 62.100 0.358 0.000 1.051 4160 T CB 2.002 70.981 68.868 0.186 0.000 0.999 4160 T HN 0.885 nan 8.240 nan 0.000 0.474 4161 A N 1.495 124.527 122.820 0.353 0.000 2.581 4161 A HA 0.652 4.972 4.320 -0.000 0.000 0.290 4161 A C -1.371 176.156 177.584 -0.095 0.000 1.119 4161 A CA -0.996 51.070 52.037 0.048 0.000 0.670 4161 A CB 0.992 19.901 19.000 -0.151 0.000 1.280 4161 A HN 0.770 nan 8.150 nan 0.000 0.425 4162 D N 0.484 120.731 120.400 -0.255 0.000 2.896 4162 D HA 0.453 5.093 4.640 -0.000 0.000 0.240 4162 D C -0.707 175.441 176.300 -0.253 0.000 1.193 4162 D CA 0.190 54.067 54.000 -0.205 0.000 0.983 4162 D CB -0.504 40.178 40.800 -0.197 0.000 1.074 4162 D HN 0.224 nan 8.370 nan 0.000 0.496 4163 I N 0.489 120.905 120.570 -0.256 0.000 2.433 4163 I HA 0.184 4.354 4.170 -0.000 0.000 0.292 4163 I C 1.306 177.405 176.117 -0.030 0.000 1.001 4163 I CA -0.574 60.574 61.300 -0.254 0.000 1.119 4163 I CB 2.138 39.748 38.000 -0.651 0.000 1.289 4163 I HN -0.022 nan 8.210 nan 0.000 0.438 4164 E N 3.509 123.697 120.200 -0.020 0.000 2.021 4164 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 4164 E C 0.204 176.863 176.600 0.100 0.000 0.971 4164 E CA 0.619 57.033 56.400 0.024 0.000 0.825 4164 E CB 0.246 29.941 29.700 -0.008 0.000 0.788 4164 E HN 0.539 nan 8.360 nan 0.000 0.460 4165 E N 0.732 120.976 120.200 0.073 0.000 2.351 4165 E HA 0.039 4.389 4.350 -0.000 0.000 0.255 4165 E C 0.757 177.428 176.600 0.119 0.000 1.188 4165 E CA 0.023 56.470 56.400 0.079 0.000 0.940 4165 E CB 0.887 30.582 29.700 -0.008 0.000 1.094 4165 E HN 0.030 nan 8.360 nan 0.000 0.474 4166 K N 0.209 120.557 120.400 -0.086 0.000 2.044 4166 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 4166 K C 1.817 177.919 176.600 -0.830 0.000 1.049 4166 K CA 1.474 57.398 56.287 -0.605 0.000 0.945 4166 K CB -0.208 31.690 32.500 -1.003 0.000 0.724 4166 K HN 0.583 nan 8.250 nan 0.000 0.440 4167 T N -1.905 112.177 114.554 -0.787 0.000 3.052 4167 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 4167 T C 1.810 176.240 174.700 -0.449 0.000 1.147 4167 T CA 1.027 62.513 62.100 -1.023 0.000 1.089 4167 T CB -0.623 68.014 68.868 -0.385 0.000 0.875 4167 T HN 0.332 nan 8.240 nan 0.000 0.541 4168 G N 0.304 108.973 108.800 -0.219 0.000 2.432 4168 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.219 4168 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.219 4168 G C 0.919 175.849 174.900 0.049 0.000 1.135 4168 G CA 0.393 45.461 45.100 -0.055 0.000 0.767 4168 G HN 0.704 nan 8.290 nan 0.000 0.550 4169 W N -0.004 121.272 121.300 -0.040 0.000 3.256 4169 W HA 0.377 5.037 4.660 -0.000 0.000 0.269 4169 W C 0.604 177.389 176.519 0.443 0.000 1.310 4169 W CA -1.617 55.865 57.345 0.228 0.000 1.673 4169 W CB -0.388 29.332 29.460 0.434 0.000 1.115 4169 W HN 0.003 nan 8.180 nan 0.000 0.686 4170 W N 1.422 122.877 121.300 0.258 0.000 2.251 4170 W HA 0.337 4.997 4.660 -0.000 0.000 0.327 4170 W C 1.359 177.943 176.519 0.107 0.000 1.361 4170 W CA 0.289 57.717 57.345 0.139 0.000 1.234 4170 W CB 0.581 30.095 29.460 0.089 0.000 1.212 4170 W HN 0.168 nan 8.180 nan 0.000 0.557 4171 G N 2.161 111.142 108.800 0.300 0.000 2.141 4171 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.242 4171 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.242 4171 G C 0.030 175.026 174.900 0.160 0.000 0.982 4171 G CA -0.597 44.612 45.100 0.181 0.000 0.662 4171 G HN 0.444 nan 8.290 nan 0.000 0.527 4172 L N 0.947 122.289 121.223 0.199 0.000 2.483 4172 L HA 0.494 4.833 4.340 -0.000 0.000 0.277 4172 L C 1.425 178.375 176.870 0.133 0.000 1.248 4172 L CA 1.105 56.048 54.840 0.173 0.000 0.825 4172 L CB 0.504 42.692 42.059 0.216 0.000 1.096 4172 L HN 0.517 nan 8.230 nan 0.000 0.512 4173 T N -3.231 111.395 114.554 0.120 0.000 2.901 4173 T HA 0.162 4.512 4.350 -0.000 0.000 0.293 4173 T C 0.666 175.427 174.700 0.101 0.000 1.084 4173 T CA -0.167 61.990 62.100 0.096 0.000 1.008 4173 T CB 1.596 70.509 68.868 0.074 0.000 1.170 4173 T HN 0.493 nan 8.240 nan 0.000 0.509 4174 S N 0.563 116.313 115.700 0.083 0.000 2.387 4174 S HA -0.150 4.320 4.470 -0.000 0.000 0.230 4174 S C 1.858 176.509 174.600 0.084 0.000 1.035 4174 S CA 2.169 60.418 58.200 0.081 0.000 1.014 4174 S CB -0.983 62.251 63.200 0.058 0.000 0.836 4174 S HN 0.699 nan 8.310 nan 0.000 0.466 4175 S N 0.313 116.058 115.700 0.075 0.000 2.425 4175 S HA 0.107 4.577 4.470 -0.000 0.000 0.225 4175 S C 0.882 175.534 174.600 0.086 0.000 1.024 4175 S CA 0.231 58.474 58.200 0.071 0.000 0.951 4175 S CB -0.360 62.871 63.200 0.053 0.000 0.796 4175 S HN 0.584 nan 8.310 nan 0.000 0.498 4176 T N 3.820 118.431 114.554 0.096 0.000 2.867 4176 T HA -0.005 4.345 4.350 -0.000 0.000 0.290 4176 T C 0.106 174.892 174.700 0.142 0.000 1.025 4176 T CA 0.893 63.054 62.100 0.102 0.000 1.146 4176 T CB 0.098 69.037 68.868 0.117 0.000 1.024 4176 T HN 0.266 nan 8.240 nan 0.000 0.519 4177 K N 2.839 123.288 120.400 0.083 0.000 2.156 4177 K HA 0.749 5.069 4.320 -0.000 0.000 0.250 4177 K C -0.185 176.368 176.600 -0.080 0.000 0.955 4177 K CA -0.989 55.340 56.287 0.070 0.000 0.855 4177 K CB 1.791 34.302 32.500 0.018 0.000 1.101 4177 K HN 0.323 nan 8.250 nan 0.000 0.434 4178 K N 0.234 120.444 120.400 -0.316 0.000 2.499 4178 K HA 0.269 4.589 4.320 -0.000 0.000 0.284 4178 K C -1.497 174.570 176.600 -0.887 0.000 1.039 4178 K CA -0.707 55.110 56.287 -0.783 0.000 0.873 4178 K CB 1.327 33.012 32.500 -1.358 0.000 1.545 4178 K HN 0.402 nan 8.250 nan 0.000 0.402 4179 N N 1.684 119.901 118.700 -0.806 0.000 2.589 4179 N HA 0.286 5.026 4.740 -0.000 0.000 0.232 4179 N C -1.379 173.864 175.510 -0.445 0.000 1.015 4179 N CA -0.038 52.733 53.050 -0.464 0.000 0.931 4179 N CB 0.093 38.422 38.487 -0.263 0.000 1.150 4179 N HN 0.214 nan 8.380 nan 0.000 0.512 4180 F N 1.002 120.949 119.950 -0.004 0.000 2.436 4180 F HA 0.571 5.098 4.527 -0.000 0.000 0.340 4180 F C 0.536 176.365 175.800 0.047 0.000 1.113 4180 F CA -1.272 56.748 58.000 0.034 0.000 1.022 4180 F CB 1.476 40.505 39.000 0.048 0.000 1.128 4180 F HN 0.214 nan 8.300 nan 0.000 0.466 4181 A N 2.854 125.840 122.820 0.276 0.000 2.356 4181 A HA 0.851 5.171 4.320 -0.000 0.000 0.310 4181 A C -1.208 176.488 177.584 0.186 0.000 1.075 4181 A CA -0.743 51.398 52.037 0.174 0.000 0.746 4181 A CB 1.434 20.503 19.000 0.114 0.000 1.221 4181 A HN 1.019 nan 8.150 nan 0.000 0.443 4182 V N 0.141 120.140 119.914 0.141 0.000 2.733 4182 V HA 0.698 4.817 4.120 -0.000 0.000 0.306 4182 V C -1.223 174.923 176.094 0.085 0.000 1.084 4182 V CA -0.702 61.682 62.300 0.141 0.000 0.905 4182 V CB 1.898 33.817 31.823 0.160 0.000 1.010 4182 V HN 0.830 nan 8.190 nan 0.000 0.424 4183 Q N 3.604 123.462 119.800 0.096 0.000 2.282 4183 Q HA 0.691 5.031 4.340 -0.000 0.000 0.260 4183 Q C -1.208 174.836 176.000 0.073 0.000 0.964 4183 Q CA -0.437 55.398 55.803 0.052 0.000 0.880 4183 Q CB 1.818 30.600 28.738 0.074 0.000 1.286 4183 Q HN 0.918 nan 8.270 nan 0.000 0.445 4184 I N 2.439 122.998 120.570 -0.017 0.000 2.439 4184 I HA 0.308 4.478 4.170 -0.000 0.000 0.285 4184 I C -0.923 175.218 176.117 0.041 0.000 1.021 4184 I CA -0.564 60.764 61.300 0.046 0.000 1.091 4184 I CB 1.971 39.967 38.000 -0.006 0.000 1.242 4184 I HN 0.372 nan 8.210 nan 0.000 0.439 4185 D N 5.813 126.291 120.400 0.130 0.000 2.502 4185 D HA 0.744 5.384 4.640 -0.000 0.000 0.249 4185 D C -0.740 175.626 176.300 0.111 0.000 1.092 4185 D CA -0.320 53.641 54.000 -0.064 0.000 0.839 4185 D CB 2.170 42.814 40.800 -0.260 0.000 1.264 4185 D HN 0.613 nan 8.370 nan 0.000 0.511 4186 A N 2.431 125.230 122.820 -0.035 0.000 2.408 4186 A HA 0.636 4.956 4.320 -0.000 0.000 0.295 4186 A C -1.477 176.096 177.584 -0.018 0.000 1.040 4186 A CA -0.694 51.373 52.037 0.049 0.000 0.707 4186 A CB 0.919 19.873 19.000 -0.076 0.000 1.235 4186 A HN 0.623 nan 8.150 nan 0.000 0.418 4187 L N 2.471 123.866 121.223 0.287 0.000 2.345 4187 L HA 0.545 4.885 4.340 -0.000 0.000 0.274 4187 L C -0.058 176.917 176.870 0.174 0.000 0.999 4187 L CA -0.297 54.817 54.840 0.457 0.000 0.849 4187 L CB 1.143 43.854 42.059 1.087 0.000 1.220 4187 L HN 0.888 nan 8.230 nan 0.000 0.422 4188 E N 5.181 125.330 120.200 -0.086 0.000 2.283 4188 E HA 0.489 4.839 4.350 -0.000 0.000 0.278 4188 E C -1.401 175.127 176.600 -0.121 0.000 1.027 4188 E CA -0.461 55.831 56.400 -0.180 0.000 0.843 4188 E CB 1.133 30.654 29.700 -0.298 0.000 1.062 4188 E HN 0.655 nan 8.360 nan 0.000 0.401 4189 L N 2.834 124.051 121.223 -0.011 0.000 2.256 4189 L HA 0.629 4.968 4.340 -0.000 0.000 0.261 4189 L C -0.941 175.969 176.870 0.067 0.000 1.022 4189 L CA -1.355 53.486 54.840 0.001 0.000 0.828 4189 L CB 2.137 44.190 42.059 -0.010 0.000 1.374 4189 L HN 0.357 nan 8.230 nan 0.000 0.436 4190 V N 1.307 121.205 119.914 -0.026 0.000 2.525 4190 V HA 0.536 4.656 4.120 -0.000 0.000 0.299 4190 V C -0.573 175.382 176.094 -0.231 0.000 1.034 4190 V CA -0.574 61.681 62.300 -0.075 0.000 0.863 4190 V CB 2.051 33.867 31.823 -0.011 0.000 0.999 4190 V HN 0.408 nan 8.190 nan 0.000 0.423 4191 V N 3.775 123.376 119.914 -0.523 0.000 2.735 4191 V HA 0.609 4.729 4.120 -0.000 0.000 0.310 4191 V C -0.322 175.426 176.094 -0.576 0.000 1.061 4191 V CA -1.008 60.873 62.300 -0.697 0.000 0.913 4191 V CB 2.135 33.204 31.823 -1.257 0.000 1.005 4191 V HN 0.870 nan 8.190 nan 0.000 0.428 4192 K N 2.270 122.470 120.400 -0.334 0.000 2.203 4192 K HA 0.493 4.813 4.320 -0.000 0.000 0.251 4192 K C -0.205 176.331 176.600 -0.108 0.000 0.944 4192 K CA -0.823 55.169 56.287 -0.492 0.000 0.829 4192 K CB 1.437 33.450 32.500 -0.812 0.000 1.125 4192 K HN 0.621 nan 8.250 nan 0.000 0.430 4193 K N 1.183 121.547 120.400 -0.061 0.000 2.569 4193 K HA -0.099 4.221 4.320 -0.000 0.000 0.280 4193 K C 0.547 177.174 176.600 0.046 0.000 0.984 4193 K CA 1.756 58.077 56.287 0.057 0.000 1.064 4193 K CB 0.107 32.602 32.500 -0.007 0.000 0.866 4193 K HN 0.971 nan 8.250 nan 0.000 0.492 4194 G N 2.995 111.855 108.800 0.101 0.000 2.144 4194 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 4194 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 4194 G C -0.151 174.805 174.900 0.092 0.000 0.988 4194 G CA -0.302 44.837 45.100 0.065 0.000 0.659 4194 G HN 0.592 nan 8.290 nan 0.000 0.522 4195 F N 2.068 122.048 119.950 0.049 0.000 2.538 4195 F HA 0.588 5.115 4.527 -0.000 0.000 0.371 4195 F C 0.464 176.291 175.800 0.046 0.000 1.087 4195 F CA 0.096 58.121 58.000 0.042 0.000 1.250 4195 F CB 0.556 39.582 39.000 0.044 0.000 1.110 4195 F HN 0.029 nan 8.300 nan 0.000 0.570 4196 K N 5.678 125.492 120.400 -0.976 0.000 2.507 4196 K HA 0.542 4.862 4.320 -0.000 0.000 0.252 4196 K C -0.845 175.240 176.600 -0.858 0.000 0.943 4196 K CA -1.026 54.872 56.287 -0.649 0.000 0.808 4196 K CB 1.827 34.155 32.500 -0.287 0.000 1.142 4196 K HN 0.739 nan 8.250 nan 0.000 0.426 4197 A N 5.255 127.788 122.820 -0.478 0.000 2.550 4197 A HA 0.078 4.398 4.320 -0.000 0.000 0.263 4197 A C -1.439 176.088 177.584 -0.095 0.000 1.065 4197 A CA -0.529 51.420 52.037 -0.147 0.000 0.786 4197 A CB -0.902 18.188 19.000 0.151 0.000 0.985 4197 A HN 0.462 nan 8.150 nan 0.000 0.518 4198 P HA 0.000 nan 4.420 nan 0.000 0.216 4198 P CA 0.000 63.109 63.100 0.015 0.000 0.800 4198 P CB 0.000 31.745 31.700 0.076 0.000 0.726