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 1f5t_1_D DATA FIRST_RESID 4002 DATA SEQUENCE KDLVDTTEMY LRTIYELEEE GVTPLRARIA ERLEQSGPTV SQTVARMERD DATA SEQUENCE GLVVVASDRS LQMTPTGRTL ATAVMRKHRL AERLLTDIIG LDINKVHDEA DATA SEQUENCE DRWEHVMSDE VERRLVKVLK 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 4002 K HA 0.000 nan 4.320 nan 0.000 0.191 4002 K C 0.000 176.597 176.600 -0.004 0.000 0.988 4002 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 4002 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 4003 D N 1.115 121.519 120.400 0.007 0.000 2.123 4003 D HA -0.097 4.543 4.640 0.000 0.000 0.196 4003 D C 1.406 177.721 176.300 0.025 0.000 0.992 4003 D CA 1.570 55.584 54.000 0.024 0.000 0.833 4003 D CB 0.087 40.905 40.800 0.029 0.000 0.954 4003 D HN 0.329 nan 8.370 nan 0.000 0.455 4004 L N -0.746 120.476 121.223 -0.001 0.000 2.610 4004 L HA -0.003 4.337 4.340 0.000 0.000 0.232 4004 L C 1.466 178.246 176.870 -0.150 0.000 1.149 4004 L CA -0.106 54.713 54.840 -0.035 0.000 0.872 4004 L CB 0.084 42.124 42.059 -0.032 0.000 0.992 4004 L HN -0.008 nan 8.230 nan 0.000 0.447 4005 V N -1.556 118.305 119.914 -0.089 0.000 0.497 4005 V HA -0.424 3.696 4.120 0.000 0.000 0.092 4005 V C 0.418 176.402 176.094 -0.184 0.000 2.331 4005 V CA 2.313 64.555 62.300 -0.096 0.000 3.613 4005 V CB -0.839 30.979 31.823 -0.009 0.000 0.899 4005 V HN 0.650 nan 8.190 nan 0.000 0.942 4006 D N -1.266 118.904 120.400 -0.384 0.000 2.336 4006 D HA 0.467 5.108 4.640 0.000 0.000 0.248 4006 D C 0.725 176.865 176.300 -0.266 0.000 1.326 4006 D CA 0.517 54.343 54.000 -0.290 0.000 0.973 4006 D CB 1.652 42.311 40.800 -0.235 0.000 1.255 4006 D HN 0.253 nan 8.370 nan 0.000 0.558 4007 T N 1.126 115.568 114.554 -0.185 0.000 2.607 4007 T HA -0.176 4.174 4.350 0.000 0.000 0.267 4007 T C 1.711 176.295 174.700 -0.192 0.000 1.049 4007 T CA 2.063 64.050 62.100 -0.187 0.000 1.162 4007 T CB -0.240 68.464 68.868 -0.273 0.000 0.863 4007 T HN 0.434 nan 8.240 nan 0.000 0.424 4008 T N 1.508 115.946 114.554 -0.193 0.000 2.699 4008 T HA -0.146 4.204 4.350 0.000 0.000 0.268 4008 T C 1.958 176.669 174.700 0.017 0.000 1.036 4008 T CA 1.565 63.597 62.100 -0.114 0.000 1.147 4008 T CB -0.311 68.509 68.868 -0.080 0.000 0.862 4008 T HN 0.510 nan 8.240 nan 0.000 0.446 4009 E N 0.009 120.221 120.200 0.019 0.000 2.028 4009 E HA -0.065 4.285 4.350 0.000 0.000 0.191 4009 E C 2.106 178.811 176.600 0.175 0.000 0.988 4009 E CA 1.004 57.469 56.400 0.109 0.000 0.799 4009 E CB -0.146 29.668 29.700 0.191 0.000 0.755 4009 E HN 0.245 nan 8.360 nan 0.000 0.447 4010 M N -0.621 119.074 119.600 0.158 0.000 2.279 4010 M HA -0.134 4.346 4.480 0.000 0.000 0.264 4010 M C 1.346 177.799 176.300 0.255 0.000 1.062 4010 M CA 1.453 56.885 55.300 0.219 0.000 1.099 4010 M CB -0.102 32.589 32.600 0.151 0.000 1.394 4010 M HN 0.217 nan 8.290 nan 0.000 0.426 4011 Y N -1.841 118.476 120.300 0.028 0.000 2.184 4011 Y HA -0.232 4.318 4.550 0.000 0.000 0.290 4011 Y C 1.950 177.876 175.900 0.044 0.000 1.129 4011 Y CA 0.338 58.456 58.100 0.029 0.000 1.144 4011 Y CB -0.013 38.457 38.460 0.016 0.000 0.995 4011 Y HN 0.062 nan 8.280 nan 0.000 0.513 4012 L N 0.434 121.788 121.223 0.218 0.000 2.042 4012 L HA -0.245 4.095 4.340 0.000 0.000 0.210 4012 L C 2.407 179.356 176.870 0.131 0.000 1.076 4012 L CA 1.655 56.581 54.840 0.144 0.000 0.749 4012 L CB -1.000 41.121 42.059 0.103 0.000 0.893 4012 L HN 0.157 nan 8.230 nan 0.000 0.432 4013 R N -1.339 119.232 120.500 0.118 0.000 2.075 4013 R HA -0.137 4.203 4.340 0.000 0.000 0.232 4013 R C 2.081 178.454 176.300 0.121 0.000 1.126 4013 R CA 1.785 57.946 56.100 0.102 0.000 0.963 4013 R CB -0.154 30.184 30.300 0.063 0.000 0.858 4013 R HN 0.308 nan 8.270 nan 0.000 0.435 4014 T N 1.229 115.831 114.554 0.080 0.000 2.788 4014 T HA -0.115 4.235 4.350 0.000 0.000 0.268 4014 T C 1.794 176.514 174.700 0.034 0.000 1.044 4014 T CA 1.383 63.501 62.100 0.031 0.000 1.139 4014 T CB -0.092 68.750 68.868 -0.043 0.000 0.867 4014 T HN 0.182 nan 8.240 nan 0.000 0.454 4015 I N -0.254 120.349 120.570 0.055 0.000 2.090 4015 I HA -0.191 3.979 4.170 0.000 0.000 0.236 4015 I C 2.197 178.365 176.117 0.086 0.000 1.064 4015 I CA 1.599 62.931 61.300 0.053 0.000 1.324 4015 I CB -0.430 37.614 38.000 0.074 0.000 1.044 4015 I HN 0.210 nan 8.210 nan 0.000 0.399 4016 Y N 1.871 122.177 120.300 0.011 0.000 2.102 4016 Y HA -0.355 4.195 4.550 0.000 0.000 0.280 4016 Y C 2.500 178.405 175.900 0.008 0.000 1.178 4016 Y CA 2.090 60.198 58.100 0.013 0.000 1.146 4016 Y CB -0.245 38.228 38.460 0.022 0.000 0.968 4016 Y HN 0.212 nan 8.280 nan 0.000 0.504 4017 E N 0.010 120.306 120.200 0.161 0.000 2.077 4017 E HA -0.233 4.117 4.350 0.000 0.000 0.193 4017 E C 2.285 178.865 176.600 -0.034 0.000 0.989 4017 E CA 1.453 57.890 56.400 0.061 0.000 0.800 4017 E CB -0.354 29.396 29.700 0.084 0.000 0.746 4017 E HN 0.514 nan 8.360 nan 0.000 0.452 4018 L N 1.194 122.402 121.223 -0.025 0.000 2.012 4018 L HA -0.236 4.104 4.340 0.000 0.000 0.210 4018 L C 2.445 179.270 176.870 -0.076 0.000 1.073 4018 L CA 1.342 56.155 54.840 -0.044 0.000 0.748 4018 L CB -0.435 41.603 42.059 -0.035 0.000 0.891 4018 L HN 0.174 nan 8.230 nan 0.000 0.431 4019 E N -0.250 119.884 120.200 -0.109 0.000 2.077 4019 E HA -0.298 4.052 4.350 0.000 0.000 0.193 4019 E C 2.010 178.500 176.600 -0.183 0.000 0.989 4019 E CA 1.315 57.628 56.400 -0.145 0.000 0.800 4019 E CB -0.106 29.485 29.700 -0.183 0.000 0.746 4019 E HN 0.498 nan 8.360 nan 0.000 0.452 4020 E N 1.055 121.100 120.200 -0.258 0.000 2.085 4020 E HA -0.202 4.148 4.350 0.000 0.000 0.194 4020 E C 1.459 177.992 176.600 -0.112 0.000 0.994 4020 E CA 1.442 57.710 56.400 -0.221 0.000 0.801 4020 E CB 0.086 29.657 29.700 -0.215 0.000 0.743 4020 E HN 0.323 nan 8.360 nan 0.000 0.453 4021 E N -0.645 119.505 120.200 -0.083 0.000 2.403 4021 E HA 0.113 4.463 4.350 0.000 0.000 0.187 4021 E C 0.578 177.148 176.600 -0.050 0.000 1.073 4021 E CA 0.323 56.691 56.400 -0.053 0.000 0.888 4021 E CB 0.263 29.940 29.700 -0.039 0.000 1.035 4021 E HN 0.281 nan 8.360 nan 0.000 0.471 4022 G N 1.049 109.811 108.800 -0.062 0.000 2.366 4022 G HA2 -0.267 3.693 3.960 0.000 0.000 0.299 4022 G HA3 -0.267 3.693 3.960 0.000 0.000 0.299 4022 G C -0.039 174.837 174.900 -0.041 0.000 1.020 4022 G CA 0.476 45.545 45.100 -0.051 0.000 1.026 4022 G HN 0.249 nan 8.290 nan 0.000 0.512 4023 V N 0.286 120.174 119.914 -0.043 0.000 2.495 4023 V HA 0.472 4.592 4.120 0.000 0.000 0.298 4023 V C 0.938 177.012 176.094 -0.033 0.000 1.031 4023 V CA -0.496 61.783 62.300 -0.034 0.000 0.871 4023 V CB 1.847 33.650 31.823 -0.034 0.000 0.988 4023 V HN 0.404 nan 8.190 nan 0.000 0.432 4024 T N 7.560 122.098 114.554 -0.027 0.000 2.778 4024 T HA 0.054 4.404 4.350 0.000 0.000 0.282 4024 T C -2.082 172.603 174.700 -0.025 0.000 0.983 4024 T CA 0.003 62.089 62.100 -0.023 0.000 1.193 4024 T CB 0.078 68.935 68.868 -0.018 0.000 0.938 4024 T HN 0.550 nan 8.240 nan 0.000 0.523 4025 P HA 0.276 nan 4.420 nan 0.000 0.268 4025 P C -0.661 176.627 177.300 -0.020 0.000 1.541 4025 P CA -0.077 63.010 63.100 -0.023 0.000 1.093 4025 P CB 0.177 31.868 31.700 -0.014 0.000 1.551 4026 L N 3.484 124.691 121.223 -0.027 0.000 2.330 4026 L HA 0.418 4.758 4.340 0.000 0.000 0.271 4026 L C 2.054 178.901 176.870 -0.039 0.000 1.013 4026 L CA -1.066 53.759 54.840 -0.025 0.000 0.816 4026 L CB 2.039 44.085 42.059 -0.021 0.000 1.287 4026 L HN 0.162 nan 8.230 nan 0.000 0.435 4027 R N 1.346 121.828 120.500 -0.030 0.000 2.105 4027 R HA -0.172 4.168 4.340 0.000 0.000 0.239 4027 R C 1.981 178.250 176.300 -0.052 0.000 1.135 4027 R CA 1.668 57.743 56.100 -0.042 0.000 0.967 4027 R CB -0.297 29.999 30.300 -0.006 0.000 0.861 4027 R HN 0.833 nan 8.270 nan 0.000 0.442 4028 A N 0.694 123.494 122.820 -0.033 0.000 2.070 4028 A HA -0.162 4.158 4.320 0.000 0.000 0.220 4028 A C 2.050 179.608 177.584 -0.043 0.000 1.159 4028 A CA 1.264 53.283 52.037 -0.031 0.000 0.656 4028 A CB -0.263 18.725 19.000 -0.020 0.000 0.800 4028 A HN 0.067 nan 8.150 nan 0.000 0.453 4029 R N -0.024 120.445 120.500 -0.052 0.000 2.075 4029 R HA 0.147 4.487 4.340 0.000 0.000 0.226 4029 R C 1.775 178.024 176.300 -0.085 0.000 1.114 4029 R CA 1.253 57.319 56.100 -0.058 0.000 0.972 4029 R CB -0.564 29.706 30.300 -0.051 0.000 0.869 4029 R HN 0.592 nan 8.270 nan 0.000 0.437 4030 I N -0.003 120.489 120.570 -0.129 0.000 2.252 4030 I HA -0.211 3.959 4.170 0.000 0.000 0.245 4030 I C 2.235 178.246 176.117 -0.177 0.000 1.102 4030 I CA 1.207 62.377 61.300 -0.216 0.000 1.385 4030 I CB -0.464 37.296 38.000 -0.401 0.000 1.064 4030 I HN 0.183 nan 8.210 nan 0.000 0.414 4031 A N 0.807 123.554 122.820 -0.123 0.000 1.892 4031 A HA -0.274 4.046 4.320 0.000 0.000 0.218 4031 A C 2.210 179.766 177.584 -0.047 0.000 1.188 4031 A CA 2.020 54.018 52.037 -0.065 0.000 0.631 4031 A CB -0.719 18.260 19.000 -0.035 0.000 0.822 4031 A HN 0.448 nan 8.150 nan 0.000 0.447 4032 E N -0.680 119.492 120.200 -0.046 0.000 2.033 4032 E HA -0.239 4.111 4.350 0.000 0.000 0.199 4032 E C 2.426 179.007 176.600 -0.033 0.000 1.011 4032 E CA 1.621 58.002 56.400 -0.033 0.000 0.815 4032 E CB -0.214 29.466 29.700 -0.033 0.000 0.755 4032 E HN 0.568 nan 8.360 nan 0.000 0.451 4033 R N 0.273 120.745 120.500 -0.046 0.000 2.066 4033 R HA -0.031 4.309 4.340 0.000 0.000 0.232 4033 R C 2.221 178.506 176.300 -0.025 0.000 1.131 4033 R CA 0.884 56.961 56.100 -0.038 0.000 0.955 4033 R CB -0.260 30.012 30.300 -0.047 0.000 0.851 4033 R HN 0.192 nan 8.270 nan 0.000 0.432 4034 L N 1.331 122.531 121.223 -0.040 0.000 2.627 4034 L HA 0.085 4.426 4.340 0.000 0.000 0.232 4034 L C -0.234 176.645 176.870 0.015 0.000 1.150 4034 L CA 0.109 54.947 54.840 -0.004 0.000 0.917 4034 L CB -0.421 41.635 42.059 -0.006 0.000 1.104 4034 L HN 0.243 nan 8.230 nan 0.000 0.445 4035 E N 1.042 121.243 120.200 0.002 0.000 2.228 4035 E HA -0.239 4.111 4.350 0.000 0.000 0.213 4035 E C -0.207 176.405 176.600 0.021 0.000 1.282 4035 E CA 0.402 56.808 56.400 0.010 0.000 0.707 4035 E CB -1.001 28.708 29.700 0.016 0.000 1.150 4035 E HN 0.608 nan 8.360 nan 0.000 0.362 4036 Q N -0.195 119.618 119.800 0.022 0.000 2.413 4036 Q HA 0.439 4.779 4.340 0.000 0.000 0.276 4036 Q C -0.074 175.944 176.000 0.030 0.000 1.099 4036 Q CA -0.674 55.152 55.803 0.039 0.000 0.814 4036 Q CB 1.934 30.720 28.738 0.080 0.000 1.379 4036 Q HN 0.254 nan 8.270 nan 0.000 0.436 4037 S N -0.341 115.378 115.700 0.032 0.000 2.568 4037 S HA 0.071 4.541 4.470 0.000 0.000 0.282 4037 S C 1.208 175.826 174.600 0.029 0.000 1.338 4037 S CA -0.002 58.212 58.200 0.025 0.000 1.045 4037 S CB 0.899 64.113 63.200 0.023 0.000 0.873 4037 S HN 0.865 nan 8.310 nan 0.000 0.516 4038 G N 2.543 111.355 108.800 0.019 0.000 2.469 4038 G HA2 -0.110 3.850 3.960 0.000 0.000 0.220 4038 G HA3 -0.110 3.850 3.960 0.000 0.000 0.220 4038 G C -0.993 173.924 174.900 0.029 0.000 1.136 4038 G CA 0.751 45.862 45.100 0.019 0.000 0.759 4038 G HN 0.692 nan 8.290 nan 0.000 0.562 4039 P HA 0.024 nan 4.420 nan 0.000 0.217 4039 P C 2.031 179.355 177.300 0.041 0.000 1.151 4039 P CA 1.306 64.423 63.100 0.029 0.000 0.828 4039 P CB -0.128 31.585 31.700 0.021 0.000 0.788 4040 T N -0.271 114.311 114.554 0.047 0.000 2.684 4040 T HA -0.122 4.228 4.350 0.000 0.000 0.267 4040 T C 1.840 176.606 174.700 0.110 0.000 1.036 4040 T CA 1.497 63.634 62.100 0.063 0.000 1.148 4040 T CB -1.082 67.826 68.868 0.067 0.000 0.863 4040 T HN -0.127 nan 8.240 nan 0.000 0.436 4041 V N 1.460 121.457 119.914 0.138 0.000 2.343 4041 V HA -0.177 3.944 4.120 0.000 0.000 0.247 4041 V C 2.690 178.897 176.094 0.188 0.000 1.051 4041 V CA 1.930 64.361 62.300 0.219 0.000 1.036 4041 V CB -0.821 31.052 31.823 0.084 0.000 0.654 4041 V HN 0.439 nan 8.190 nan 0.000 0.451 4042 S N -0.931 114.829 115.700 0.099 0.000 2.383 4042 S HA -0.265 4.205 4.470 0.000 0.000 0.227 4042 S C 1.967 176.607 174.600 0.066 0.000 1.026 4042 S CA 1.669 59.913 58.200 0.074 0.000 0.981 4042 S CB -0.292 62.935 63.200 0.044 0.000 0.818 4042 S HN 0.684 nan 8.310 nan 0.000 0.472 4043 Q N 0.771 120.603 119.800 0.054 0.000 2.020 4043 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 4043 Q C 1.994 178.004 176.000 0.017 0.000 0.982 4043 Q CA 1.743 57.563 55.803 0.028 0.000 0.838 4043 Q CB -0.326 28.422 28.738 0.017 0.000 0.899 4043 Q HN 0.467 nan 8.270 nan 0.000 0.423 4044 T N 0.458 115.021 114.554 0.016 0.000 2.652 4044 T HA -0.143 4.207 4.350 0.000 0.000 0.267 4044 T C 1.899 176.590 174.700 -0.016 0.000 1.039 4044 T CA 1.520 63.579 62.100 -0.069 0.000 1.153 4044 T CB -0.394 68.329 68.868 -0.241 0.000 0.863 4044 T HN 0.114 nan 8.240 nan 0.000 0.428 4045 V N 1.787 121.772 119.914 0.117 0.000 2.324 4045 V HA -0.250 3.870 4.120 0.000 0.000 0.250 4045 V C 2.860 178.989 176.094 0.058 0.000 1.060 4045 V CA 1.805 64.183 62.300 0.131 0.000 1.042 4045 V CB -1.307 30.607 31.823 0.152 0.000 0.650 4045 V HN 0.565 nan 8.190 nan 0.000 0.450 4046 A N -0.093 122.752 122.820 0.042 0.000 1.873 4046 A HA -0.336 3.984 4.320 0.000 0.000 0.218 4046 A C 2.400 179.990 177.584 0.009 0.000 1.193 4046 A CA 2.475 54.526 52.037 0.023 0.000 0.629 4046 A CB -0.696 18.314 19.000 0.018 0.000 0.826 4046 A HN 0.503 nan 8.150 nan 0.000 0.447 4047 R N -0.908 119.589 120.500 -0.006 0.000 2.103 4047 R HA -0.168 4.172 4.340 0.000 0.000 0.242 4047 R C 2.233 178.523 176.300 -0.016 0.000 1.142 4047 R CA 2.122 58.210 56.100 -0.020 0.000 0.960 4047 R CB -0.341 29.932 30.300 -0.044 0.000 0.858 4047 R HN 0.617 nan 8.270 nan 0.000 0.439 4048 M N -0.345 119.247 119.600 -0.013 0.000 2.159 4048 M HA -0.149 4.331 4.480 0.000 0.000 0.263 4048 M C 2.187 178.496 176.300 0.014 0.000 1.063 4048 M CA 1.641 56.941 55.300 -0.000 0.000 1.110 4048 M CB -0.224 32.389 32.600 0.020 0.000 1.374 4048 M HN 0.247 nan 8.290 nan 0.000 0.411 4049 E N 0.702 120.914 120.200 0.020 0.000 2.072 4049 E HA -0.199 4.151 4.350 0.000 0.000 0.191 4049 E C 2.174 178.781 176.600 0.012 0.000 0.985 4049 E CA 0.900 57.312 56.400 0.021 0.000 0.801 4049 E CB 0.032 29.745 29.700 0.023 0.000 0.750 4049 E HN 0.322 nan 8.360 nan 0.000 0.452 4050 R N 0.443 120.947 120.500 0.007 0.000 2.120 4050 R HA -0.136 4.204 4.340 0.000 0.000 0.234 4050 R C 0.569 176.870 176.300 0.001 0.000 1.123 4050 R CA 1.647 57.749 56.100 0.003 0.000 0.975 4050 R CB 0.020 30.319 30.300 -0.001 0.000 0.866 4050 R HN 0.143 nan 8.270 nan 0.000 0.446 4051 D N -0.525 119.875 120.400 0.000 0.000 2.328 4051 D HA 0.096 4.736 4.640 0.000 0.000 0.226 4051 D C 0.502 176.805 176.300 0.005 0.000 1.066 4051 D CA 0.849 54.849 54.000 -0.001 0.000 0.861 4051 D CB 0.442 41.238 40.800 -0.007 0.000 0.912 4051 D HN 0.476 nan 8.370 nan 0.000 0.521 4052 G N 1.228 110.033 108.800 0.009 0.000 2.295 4052 G HA2 -0.279 3.681 3.960 0.000 0.000 0.287 4052 G HA3 -0.279 3.681 3.960 0.000 0.000 0.287 4052 G C 0.783 175.693 174.900 0.017 0.000 1.055 4052 G CA 0.296 45.404 45.100 0.013 0.000 0.922 4052 G HN 0.416 nan 8.290 nan 0.000 0.503 4053 L N -1.816 119.421 121.223 0.022 0.000 2.577 4053 L HA 0.342 4.682 4.340 0.000 0.000 0.225 4053 L C 1.111 178.005 176.870 0.040 0.000 1.053 4053 L CA 0.805 55.663 54.840 0.030 0.000 0.866 4053 L CB 0.285 42.362 42.059 0.030 0.000 1.132 4053 L HN 0.326 nan 8.230 nan 0.000 0.486 4054 V N -2.767 117.171 119.914 0.040 0.000 3.160 4054 V HA 0.722 4.842 4.120 0.000 0.000 0.310 4054 V C -0.625 175.490 176.094 0.035 0.000 1.181 4054 V CA -0.883 61.444 62.300 0.045 0.000 1.047 4054 V CB 2.456 34.315 31.823 0.060 0.000 1.068 4054 V HN -0.243 nan 8.190 nan 0.000 0.441 4055 V N 0.275 120.209 119.914 0.033 0.000 2.888 4055 V HA 0.557 4.677 4.120 0.000 0.000 0.309 4055 V C -0.801 175.308 176.094 0.025 0.000 1.114 4055 V CA -0.570 61.746 62.300 0.026 0.000 0.940 4055 V CB 2.363 34.199 31.823 0.022 0.000 1.021 4055 V HN 0.776 nan 8.190 nan 0.000 0.426 4056 V N 3.394 123.321 119.914 0.022 0.000 2.328 4056 V HA 0.712 4.832 4.120 0.000 0.000 0.278 4056 V C 0.692 176.795 176.094 0.014 0.000 1.021 4056 V CA -0.387 61.925 62.300 0.019 0.000 0.838 4056 V CB 1.087 32.923 31.823 0.021 0.000 0.999 4056 V HN 1.046 nan 8.190 nan 0.000 0.447 4057 A N 4.112 126.940 122.820 0.012 0.000 2.346 4057 A HA 0.381 4.701 4.320 0.000 0.000 0.255 4057 A C 1.635 179.223 177.584 0.007 0.000 1.113 4057 A CA 0.376 52.418 52.037 0.009 0.000 0.798 4057 A CB 0.061 19.065 19.000 0.007 0.000 1.073 4057 A HN 0.813 nan 8.150 nan 0.000 0.502 4058 S N 0.428 116.132 115.700 0.006 0.000 2.400 4058 S HA -0.144 4.326 4.470 0.000 0.000 0.232 4058 S C 1.253 175.855 174.600 0.003 0.000 1.025 4058 S CA 1.484 59.687 58.200 0.004 0.000 0.993 4058 S CB -0.352 62.850 63.200 0.004 0.000 0.808 4058 S HN 0.883 nan 8.310 nan 0.000 0.478 4059 D N 0.388 120.789 120.400 0.002 0.000 2.328 4059 D HA 0.018 4.658 4.640 0.000 0.000 0.226 4059 D C 0.304 176.604 176.300 0.001 0.000 1.066 4059 D CA -0.015 53.986 54.000 0.001 0.000 0.861 4059 D CB -0.233 40.566 40.800 -0.001 0.000 0.912 4059 D HN 0.222 nan 8.370 nan 0.000 0.521 4060 R N -0.277 120.225 120.500 0.003 0.000 3.878 4060 R HA -0.142 4.199 4.340 0.000 0.000 0.330 4060 R C -0.197 176.105 176.300 0.003 0.000 1.186 4060 R CA 0.869 56.971 56.100 0.004 0.000 0.885 4060 R CB -2.583 27.719 30.300 0.003 0.000 1.377 4060 R HN 0.465 nan 8.270 nan 0.000 0.523 4061 S N -0.192 115.510 115.700 0.003 0.000 2.617 4061 S HA 0.638 5.108 4.470 0.000 0.000 0.283 4061 S C 0.323 174.927 174.600 0.007 0.000 1.189 4061 S CA -1.213 56.988 58.200 0.001 0.000 1.036 4061 S CB 1.730 64.928 63.200 -0.002 0.000 1.014 4061 S HN 0.081 nan 8.310 nan 0.000 0.522 4062 L N 2.157 123.385 121.223 0.009 0.000 2.380 4062 L HA 0.367 4.707 4.340 0.000 0.000 0.273 4062 L C 0.344 177.227 176.870 0.022 0.000 1.138 4062 L CA 0.599 55.451 54.840 0.020 0.000 0.832 4062 L CB 0.212 42.286 42.059 0.025 0.000 1.124 4062 L HN 0.834 nan 8.230 nan 0.000 0.454 4063 Q N 3.755 123.571 119.800 0.028 0.000 2.397 4063 Q HA 0.427 4.767 4.340 0.000 0.000 0.260 4063 Q C -0.650 175.374 176.000 0.039 0.000 1.002 4063 Q CA -0.351 55.469 55.803 0.029 0.000 0.716 4063 Q CB 1.969 30.721 28.738 0.022 0.000 1.258 4063 Q HN 0.541 nan 8.270 nan 0.000 0.477 4064 M N 2.138 121.768 119.600 0.050 0.000 2.251 4064 M HA 0.042 4.522 4.480 0.000 0.000 0.343 4064 M C 0.854 177.183 176.300 0.048 0.000 1.245 4064 M CA 0.539 55.875 55.300 0.059 0.000 1.061 4064 M CB 0.210 32.860 32.600 0.084 0.000 1.723 4064 M HN 0.595 nan 8.290 nan 0.000 0.449 4065 T N 0.258 114.838 114.554 0.042 0.000 2.847 4065 T HA 0.328 4.678 4.350 0.000 0.000 0.279 4065 T C -1.523 173.198 174.700 0.035 0.000 0.984 4065 T CA -1.636 60.484 62.100 0.034 0.000 0.988 4065 T CB 0.927 69.811 68.868 0.027 0.000 1.040 4065 T HN 0.506 nan 8.240 nan 0.000 0.528 4066 P HA -0.117 nan 4.420 nan 0.000 0.217 4066 P C 1.368 178.683 177.300 0.026 0.000 1.148 4066 P CA 1.384 64.501 63.100 0.029 0.000 0.828 4066 P CB -0.400 31.313 31.700 0.023 0.000 0.783 4067 T N -0.804 113.763 114.554 0.022 0.000 2.904 4067 T HA -0.015 4.335 4.350 0.000 0.000 0.267 4067 T C 2.165 176.878 174.700 0.021 0.000 1.059 4067 T CA 1.533 63.644 62.100 0.018 0.000 1.137 4067 T CB -1.000 67.877 68.868 0.015 0.000 0.879 4067 T HN 0.208 nan 8.240 nan 0.000 0.467 4068 G N 1.512 110.330 108.800 0.030 0.000 2.414 4068 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 4068 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 4068 G C 1.542 176.467 174.900 0.042 0.000 1.188 4068 G CA 0.637 45.761 45.100 0.039 0.000 0.783 4068 G HN 0.422 nan 8.290 nan 0.000 0.537 4069 R N -0.024 120.508 120.500 0.054 0.000 2.105 4069 R HA -0.093 4.247 4.340 0.000 0.000 0.239 4069 R C 2.600 178.906 176.300 0.011 0.000 1.135 4069 R CA 1.973 58.112 56.100 0.065 0.000 0.967 4069 R CB -0.562 29.795 30.300 0.094 0.000 0.861 4069 R HN 0.353 nan 8.270 nan 0.000 0.442 4070 T N 1.876 116.436 114.554 0.010 0.000 2.622 4070 T HA -0.177 4.173 4.350 0.000 0.000 0.266 4070 T C 1.690 176.375 174.700 -0.026 0.000 1.047 4070 T CA 1.199 63.294 62.100 -0.007 0.000 1.159 4070 T CB -0.278 68.591 68.868 0.003 0.000 0.863 4070 T HN 0.092 nan 8.240 nan 0.000 0.422 4071 L N 1.218 122.434 121.223 -0.011 0.000 1.990 4071 L HA -0.158 4.182 4.340 0.000 0.000 0.213 4071 L C 2.956 179.803 176.870 -0.037 0.000 1.072 4071 L CA 2.391 57.225 54.840 -0.010 0.000 0.755 4071 L CB -1.702 40.364 42.059 0.011 0.000 0.889 4071 L HN 0.318 nan 8.230 nan 0.000 0.432 4072 A N -0.398 122.393 122.820 -0.048 0.000 1.884 4072 A HA -0.316 4.004 4.320 0.000 0.000 0.219 4072 A C 2.305 179.715 177.584 -0.290 0.000 1.197 4072 A CA 3.289 55.256 52.037 -0.118 0.000 0.637 4072 A CB -1.207 17.752 19.000 -0.068 0.000 0.827 4072 A HN 0.625 nan 8.150 nan 0.000 0.450 4073 T N -2.350 112.010 114.554 -0.323 0.000 2.867 4073 T HA 0.122 4.472 4.350 0.000 0.000 0.268 4073 T C 1.890 176.481 174.700 -0.183 0.000 1.057 4073 T CA 1.697 63.580 62.100 -0.360 0.000 1.136 4073 T CB -0.560 68.170 68.868 -0.231 0.000 0.874 4073 T HN 0.657 nan 8.240 nan 0.000 0.466 4074 A N 1.239 123.994 122.820 -0.109 0.000 1.898 4074 A HA 0.105 4.425 4.320 0.000 0.000 0.216 4074 A C 2.616 180.170 177.584 -0.050 0.000 1.181 4074 A CA 1.547 53.549 52.037 -0.059 0.000 0.620 4074 A CB -1.037 17.943 19.000 -0.032 0.000 0.819 4074 A HN 0.423 nan 8.150 nan 0.000 0.442 4075 V N -0.621 119.260 119.914 -0.055 0.000 2.237 4075 V HA -0.306 3.814 4.120 0.000 0.000 0.245 4075 V C 2.535 178.604 176.094 -0.041 0.000 1.046 4075 V CA 2.368 64.646 62.300 -0.037 0.000 1.007 4075 V CB -0.780 31.036 31.823 -0.011 0.000 0.638 4075 V HN 0.600 nan 8.190 nan 0.000 0.445 4076 M N -0.052 119.499 119.600 -0.082 0.000 2.108 4076 M HA -0.217 4.263 4.480 0.000 0.000 0.257 4076 M C 2.232 178.539 176.300 0.011 0.000 1.071 4076 M CA 1.928 57.201 55.300 -0.046 0.000 1.093 4076 M CB -0.683 31.798 32.600 -0.198 0.000 1.345 4076 M HN 0.138 nan 8.290 nan 0.000 0.403 4077 R N -0.467 120.011 120.500 -0.036 0.000 2.081 4077 R HA -0.159 4.181 4.340 0.000 0.000 0.235 4077 R C 2.059 178.355 176.300 -0.006 0.000 1.131 4077 R CA 1.820 57.910 56.100 -0.017 0.000 0.960 4077 R CB -0.106 30.177 30.300 -0.029 0.000 0.856 4077 R HN 0.391 nan 8.270 nan 0.000 0.436 4078 K N -1.320 119.077 120.400 -0.004 0.000 2.148 4078 K HA -0.184 4.136 4.320 0.000 0.000 0.204 4078 K C 1.985 178.581 176.600 -0.008 0.000 1.050 4078 K CA 1.423 57.708 56.287 -0.002 0.000 0.942 4078 K CB -0.275 32.225 32.500 -0.001 0.000 0.724 4078 K HN 0.282 nan 8.250 nan 0.000 0.446 4079 H N 1.576 120.590 119.070 -0.093 0.000 2.352 4079 H HA -0.046 4.510 4.556 0.000 0.000 0.299 4079 H C 1.812 177.074 175.328 -0.110 0.000 1.097 4079 H CA 1.740 57.709 56.048 -0.131 0.000 1.311 4079 H CB 0.230 29.910 29.762 -0.137 0.000 1.377 4079 H HN 0.060 nan 8.280 nan 0.000 0.504 4080 R N -0.254 120.149 120.500 -0.161 0.000 2.066 4080 R HA -0.047 4.293 4.340 0.000 0.000 0.232 4080 R C 2.564 178.765 176.300 -0.164 0.000 1.131 4080 R CA 1.401 57.392 56.100 -0.182 0.000 0.955 4080 R CB -0.442 29.828 30.300 -0.050 0.000 0.851 4080 R HN 0.310 nan 8.270 nan 0.000 0.432 4081 L N 0.549 121.714 121.223 -0.096 0.000 2.261 4081 L HA -0.174 4.166 4.340 0.000 0.000 0.216 4081 L C 2.508 179.331 176.870 -0.077 0.000 1.114 4081 L CA 1.050 55.851 54.840 -0.064 0.000 0.777 4081 L CB -0.356 41.689 42.059 -0.023 0.000 0.910 4081 L HN 0.289 nan 8.230 nan 0.000 0.440 4082 A N -0.636 122.108 122.820 -0.126 0.000 1.878 4082 A HA -0.130 4.190 4.320 0.000 0.000 0.213 4082 A C 2.148 179.561 177.584 -0.284 0.000 1.192 4082 A CA 0.795 52.741 52.037 -0.151 0.000 0.619 4082 A CB -0.285 18.640 19.000 -0.124 0.000 0.837 4082 A HN 0.322 nan 8.150 nan 0.000 0.446 4083 E N -0.320 119.666 120.200 -0.357 0.000 2.160 4083 E HA -0.191 4.159 4.350 0.000 0.000 0.195 4083 E C 2.322 178.794 176.600 -0.214 0.000 0.991 4083 E CA 1.093 57.289 56.400 -0.339 0.000 0.810 4083 E CB -0.069 29.387 29.700 -0.406 0.000 0.742 4083 E HN 0.466 nan 8.360 nan 0.000 0.466 4084 R N -0.058 120.343 120.500 -0.166 0.000 2.062 4084 R HA -0.084 4.256 4.340 0.000 0.000 0.226 4084 R C 2.466 178.708 176.300 -0.097 0.000 1.125 4084 R CA 0.672 56.708 56.100 -0.107 0.000 0.966 4084 R CB -0.459 29.797 30.300 -0.074 0.000 0.861 4084 R HN 0.138 nan 8.270 nan 0.000 0.433 4085 L N 1.601 122.768 121.223 -0.093 0.000 2.043 4085 L HA -0.173 4.167 4.340 0.000 0.000 0.212 4085 L C 1.939 178.749 176.870 -0.100 0.000 1.075 4085 L CA 1.699 56.502 54.840 -0.062 0.000 0.752 4085 L CB -0.462 41.592 42.059 -0.008 0.000 0.891 4085 L HN 0.141 nan 8.230 nan 0.000 0.432 4086 L N -1.598 119.506 121.223 -0.199 0.000 2.156 4086 L HA -0.144 4.196 4.340 0.000 0.000 0.208 4086 L C 2.191 178.976 176.870 -0.142 0.000 1.095 4086 L CA 1.506 56.206 54.840 -0.234 0.000 0.770 4086 L CB -0.810 41.017 42.059 -0.387 0.000 0.914 4086 L HN 0.267 nan 8.230 nan 0.000 0.439 4087 T N -1.478 113.004 114.554 -0.120 0.000 2.939 4087 T HA -0.064 4.286 4.350 0.000 0.000 0.254 4087 T C 1.297 175.964 174.700 -0.054 0.000 1.041 4087 T CA 0.862 62.914 62.100 -0.080 0.000 1.142 4087 T CB 0.006 68.830 68.868 -0.073 0.000 0.874 4087 T HN 0.242 nan 8.240 nan 0.000 0.452 4088 D N 1.101 121.470 120.400 -0.051 0.000 2.106 4088 D HA 0.119 4.759 4.640 0.000 0.000 0.203 4088 D C 2.107 178.393 176.300 -0.023 0.000 0.977 4088 D CA 0.806 54.786 54.000 -0.033 0.000 0.844 4088 D CB -0.209 40.574 40.800 -0.030 0.000 1.002 4088 D HN 0.303 nan 8.370 nan 0.000 0.461 4089 I N 0.679 121.236 120.570 -0.021 0.000 2.296 4089 I HA -0.114 4.056 4.170 0.000 0.000 0.242 4089 I C 2.055 178.170 176.117 -0.004 0.000 1.087 4089 I CA 0.451 61.747 61.300 -0.007 0.000 1.393 4089 I CB 0.044 38.048 38.000 0.005 0.000 1.093 4089 I HN -0.071 nan 8.210 nan 0.000 0.421 4090 I N 0.997 121.561 120.570 -0.009 0.000 2.439 4090 I HA -0.039 4.131 4.170 0.000 0.000 0.251 4090 I C 1.712 177.820 176.117 -0.015 0.000 1.139 4090 I CA 1.190 62.488 61.300 -0.003 0.000 1.438 4090 I CB -1.892 36.103 38.000 -0.008 0.000 1.085 4090 I HN 0.467 nan 8.210 nan 0.000 0.427 4091 G N 2.163 110.944 108.800 -0.031 0.000 2.246 4091 G HA2 -0.256 3.704 3.960 0.000 0.000 0.273 4091 G HA3 -0.256 3.704 3.960 0.000 0.000 0.273 4091 G C 0.082 174.963 174.900 -0.032 0.000 1.055 4091 G CA 0.420 45.503 45.100 -0.029 0.000 0.851 4091 G HN 0.395 nan 8.290 nan 0.000 0.500 4092 L N 0.199 121.392 121.223 -0.050 0.000 2.439 4092 L HA 0.636 4.976 4.340 0.000 0.000 0.269 4092 L C 0.654 177.497 176.870 -0.045 0.000 1.179 4092 L CA -0.621 54.190 54.840 -0.050 0.000 0.828 4092 L CB 0.780 42.789 42.059 -0.083 0.000 1.106 4092 L HN 0.260 nan 8.230 nan 0.000 0.467 4093 D N 3.246 123.627 120.400 -0.031 0.000 2.658 4093 D HA -0.154 4.486 4.640 0.000 0.000 0.230 4093 D C 1.411 177.694 176.300 -0.030 0.000 1.118 4093 D CA 0.286 54.272 54.000 -0.024 0.000 0.848 4093 D CB 0.482 41.273 40.800 -0.015 0.000 1.160 4093 D HN 0.569 nan 8.370 nan 0.000 0.497 4094 I N 4.250 124.805 120.570 -0.025 0.000 2.248 4094 I HA -0.319 3.851 4.170 0.000 0.000 0.248 4094 I C 1.719 177.828 176.117 -0.014 0.000 1.107 4094 I CA 1.117 62.403 61.300 -0.024 0.000 1.373 4094 I CB -0.627 37.362 38.000 -0.018 0.000 1.055 4094 I HN 0.535 nan 8.210 nan 0.000 0.418 4095 N N 1.114 119.810 118.700 -0.008 0.000 2.106 4095 N HA -0.172 4.568 4.740 0.000 0.000 0.188 4095 N C 1.570 177.085 175.510 0.008 0.000 1.029 4095 N CA 1.138 54.188 53.050 0.001 0.000 0.848 4095 N CB -0.316 38.171 38.487 0.000 0.000 1.007 4095 N HN 0.451 nan 8.380 nan 0.000 0.423 4096 K N 0.894 121.292 120.400 -0.004 0.000 2.504 4096 K HA 0.066 4.386 4.320 0.000 0.000 0.195 4096 K C 1.841 178.423 176.600 -0.030 0.000 1.036 4096 K CA 0.058 56.341 56.287 -0.007 0.000 0.984 4096 K CB 0.183 32.675 32.500 -0.013 0.000 0.788 4096 K HN -0.035 nan 8.250 nan 0.000 0.488 4097 V N 0.538 120.429 119.914 -0.039 0.000 2.261 4097 V HA -0.289 3.831 4.120 0.000 0.000 0.246 4097 V C 2.172 178.221 176.094 -0.075 0.000 1.047 4097 V CA 2.044 64.291 62.300 -0.088 0.000 1.015 4097 V CB -0.565 31.208 31.823 -0.082 0.000 0.642 4097 V HN 0.395 nan 8.190 nan 0.000 0.446 4098 H N 0.127 119.163 119.070 -0.058 0.000 2.353 4098 H HA -0.161 4.396 4.556 0.000 0.000 0.300 4098 H C 2.192 177.544 175.328 0.040 0.000 1.090 4098 H CA 1.938 57.994 56.048 0.014 0.000 1.327 4098 H CB -0.085 29.718 29.762 0.068 0.000 1.383 4098 H HN 0.400 nan 8.280 nan 0.000 0.508 4099 D N 0.285 120.775 120.400 0.150 0.000 2.158 4099 D HA -0.158 4.482 4.640 0.000 0.000 0.197 4099 D C 1.985 178.300 176.300 0.025 0.000 0.995 4099 D CA 1.025 55.087 54.000 0.103 0.000 0.846 4099 D CB -0.000 40.848 40.800 0.080 0.000 0.941 4099 D HN 0.533 nan 8.370 nan 0.000 0.456 4100 E N 0.582 120.738 120.200 -0.074 0.000 2.047 4100 E HA -0.082 4.268 4.350 0.000 0.000 0.191 4100 E C 2.115 178.547 176.600 -0.279 0.000 0.987 4100 E CA 0.649 56.939 56.400 -0.184 0.000 0.799 4100 E CB -0.145 29.334 29.700 -0.369 0.000 0.752 4100 E HN 0.154 nan 8.360 nan 0.000 0.449 4101 A N 1.608 124.226 122.820 -0.336 0.000 2.070 4101 A HA -0.193 4.127 4.320 0.000 0.000 0.220 4101 A C 1.881 179.446 177.584 -0.032 0.000 1.159 4101 A CA 1.619 53.486 52.037 -0.282 0.000 0.656 4101 A CB -0.379 18.351 19.000 -0.450 0.000 0.800 4101 A HN 0.131 nan 8.150 nan 0.000 0.453 4102 D N -0.802 119.591 120.400 -0.012 0.000 2.310 4102 D HA -0.085 4.555 4.640 0.000 0.000 0.212 4102 D C 2.026 178.398 176.300 0.120 0.000 0.965 4102 D CA 0.839 54.857 54.000 0.031 0.000 0.879 4102 D CB -0.015 40.841 40.800 0.093 0.000 0.921 4102 D HN 0.518 nan 8.370 nan 0.000 0.510 4103 R N -1.417 119.198 120.500 0.192 0.000 2.102 4103 R HA 0.039 4.379 4.340 0.000 0.000 0.208 4103 R C 2.116 178.621 176.300 0.341 0.000 1.131 4103 R CA 0.218 56.519 56.100 0.336 0.000 1.054 4103 R CB -0.207 30.303 30.300 0.351 0.000 0.954 4103 R HN 0.134 nan 8.270 nan 0.000 0.465 4104 W N 2.793 124.086 121.300 -0.011 0.000 2.341 4104 W HA -0.185 4.475 4.660 0.000 0.000 0.283 4104 W C 1.942 178.414 176.519 -0.077 0.000 1.215 4104 W CA 1.365 58.692 57.345 -0.030 0.000 1.211 4104 W CB -0.678 28.758 29.460 -0.041 0.000 1.131 4104 W HN 0.350 nan 8.180 nan 0.000 0.552 4105 E N -0.645 119.591 120.200 0.059 0.000 2.160 4105 E HA -0.260 4.090 4.350 0.000 0.000 0.195 4105 E C 1.445 177.934 176.600 -0.184 0.000 0.991 4105 E CA 1.838 58.160 56.400 -0.131 0.000 0.810 4105 E CB -0.935 28.586 29.700 -0.299 0.000 0.742 4105 E HN 0.361 nan 8.360 nan 0.000 0.466 4106 H N -0.325 118.802 119.070 0.095 0.000 2.551 4106 H HA 0.174 4.730 4.556 0.000 0.000 0.266 4106 H C 1.087 176.433 175.328 0.029 0.000 0.964 4106 H CA 0.616 56.695 56.048 0.052 0.000 1.180 4106 H CB 1.094 30.884 29.762 0.047 0.000 1.408 4106 H HN 0.114 nan 8.280 nan 0.000 0.563 4107 V N 1.235 121.211 119.914 0.104 0.000 3.070 4107 V HA 0.206 4.326 4.120 0.000 0.000 0.345 4107 V C -0.117 175.969 176.094 -0.014 0.000 1.403 4107 V CA -0.064 62.254 62.300 0.030 0.000 1.155 4107 V CB 0.072 31.889 31.823 -0.011 0.000 1.140 4107 V HN 0.137 nan 8.190 nan 0.000 0.505 4108 M N 2.105 121.712 119.600 0.012 0.000 2.167 4108 M HA 0.499 4.979 4.480 0.000 0.000 0.333 4108 M C 0.312 176.615 176.300 0.005 0.000 1.030 4108 M CA -0.206 55.097 55.300 0.004 0.000 0.963 4108 M CB 1.689 34.313 32.600 0.040 0.000 1.589 4108 M HN 0.407 nan 8.290 nan 0.000 0.431 4109 S N 2.911 118.608 115.700 -0.005 0.000 2.584 4109 S HA 0.126 4.596 4.470 0.000 0.000 0.270 4109 S C 0.365 174.966 174.600 0.000 0.000 1.346 4109 S CA -0.291 57.907 58.200 -0.003 0.000 1.018 4109 S CB 0.717 63.911 63.200 -0.010 0.000 0.899 4109 S HN 0.754 nan 8.310 nan 0.000 0.542 4110 D N 0.833 121.233 120.400 0.000 0.000 2.117 4110 D HA -0.086 4.554 4.640 0.000 0.000 0.197 4110 D C 1.844 178.144 176.300 -0.000 0.000 0.987 4110 D CA 1.057 55.057 54.000 0.000 0.000 0.829 4110 D CB -0.370 40.430 40.800 -0.001 0.000 0.961 4110 D HN 0.648 nan 8.370 nan 0.000 0.460 4111 E N 0.675 120.874 120.200 -0.002 0.000 2.055 4111 E HA -0.171 4.179 4.350 0.000 0.000 0.209 4111 E C 2.308 178.908 176.600 -0.001 0.000 1.036 4111 E CA 0.888 57.286 56.400 -0.002 0.000 0.849 4111 E CB -0.422 29.275 29.700 -0.005 0.000 0.767 4111 E HN 0.108 nan 8.360 nan 0.000 0.461 4112 V N 1.421 121.334 119.914 -0.001 0.000 2.469 4112 V HA -0.238 3.882 4.120 0.000 0.000 0.251 4112 V C 2.484 178.583 176.094 0.009 0.000 1.064 4112 V CA 2.012 64.314 62.300 0.003 0.000 1.066 4112 V CB -0.543 31.281 31.823 0.002 0.000 0.667 4112 V HN 0.321 nan 8.190 nan 0.000 0.461 4113 E N 0.493 120.698 120.200 0.008 0.000 2.021 4113 E HA -0.296 4.054 4.350 0.000 0.000 0.200 4113 E C 2.487 179.090 176.600 0.006 0.000 1.015 4113 E CA 2.011 58.416 56.400 0.008 0.000 0.824 4113 E CB -0.072 29.631 29.700 0.004 0.000 0.762 4113 E HN 0.579 nan 8.360 nan 0.000 0.454 4114 R N 0.095 120.597 120.500 0.003 0.000 2.094 4114 R HA -0.141 4.199 4.340 0.000 0.000 0.239 4114 R C 2.655 178.957 176.300 0.003 0.000 1.137 4114 R CA 1.363 57.464 56.100 0.002 0.000 0.943 4114 R CB -0.389 29.912 30.300 0.001 0.000 0.850 4114 R HN 0.049 nan 8.270 nan 0.000 0.433 4115 R N 0.989 121.491 120.500 0.004 0.000 2.097 4115 R HA -0.147 4.193 4.340 0.000 0.000 0.236 4115 R C 2.203 178.507 176.300 0.007 0.000 1.135 4115 R CA 1.484 57.587 56.100 0.005 0.000 0.934 4115 R CB -0.963 29.341 30.300 0.005 0.000 0.846 4115 R HN 0.184 nan 8.270 nan 0.000 0.431 4116 L N 0.764 121.993 121.223 0.010 0.000 2.263 4116 L HA -0.120 4.220 4.340 0.000 0.000 0.216 4116 L C 2.260 179.133 176.870 0.006 0.000 1.111 4116 L CA 1.250 56.098 54.840 0.013 0.000 0.773 4116 L CB -0.484 41.588 42.059 0.021 0.000 0.906 4116 L HN 0.003 nan 8.230 nan 0.000 0.439 4117 V N -1.514 118.402 119.914 0.004 0.000 3.217 4117 V HA -0.169 3.951 4.120 0.000 0.000 0.264 4117 V C 2.127 178.221 176.094 0.001 0.000 1.135 4117 V CA 1.284 63.584 62.300 0.000 0.000 1.142 4117 V CB -0.371 31.452 31.823 0.000 0.000 0.754 4117 V HN 0.531 nan 8.190 nan 0.000 0.484 4118 K N -1.226 119.175 120.400 0.002 0.000 2.161 4118 K HA 0.083 4.403 4.320 0.000 0.000 0.205 4118 K C 1.915 178.517 176.600 0.002 0.000 1.035 4118 K CA 1.022 57.310 56.287 0.002 0.000 0.970 4118 K CB -0.227 32.274 32.500 0.002 0.000 0.866 4118 K HN 0.272 nan 8.250 nan 0.000 0.461 4119 V N 2.485 122.401 119.914 0.004 0.000 2.219 4119 V HA -0.278 3.842 4.120 0.000 0.000 0.248 4119 V C 2.274 178.369 176.094 0.002 0.000 1.053 4119 V CA 1.732 64.035 62.300 0.004 0.000 1.009 4119 V CB -0.517 31.311 31.823 0.008 0.000 0.636 4119 V HN 0.242 nan 8.190 nan 0.000 0.445 4120 L N -0.998 120.226 121.223 0.002 0.000 2.211 4120 L HA -0.158 4.182 4.340 0.000 0.000 0.216 4120 L C 1.154 178.021 176.870 -0.005 0.000 1.092 4120 L CA 1.944 56.782 54.840 -0.003 0.000 0.767 4120 L CB -0.538 41.517 42.059 -0.006 0.000 0.894 4120 L HN 0.365 nan 8.230 nan 0.000 0.437 4121 K N 0.000 120.398 120.400 -0.003 0.000 2.780 4121 K HA 0.000 4.320 4.320 0.000 0.000 0.191 4121 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 4121 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 4121 K HN 0.000 nan 8.250 nan 0.000 0.543