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 1g61_1_B DATA FIRST_RESID 4003 DATA SEQUENCE MIIRKYFSGI PTIGVLALTT EEITLLPIFL DKDDVNEVSE VLETKCLQTN DATA SEQUENCE IGGSSLVGSL SVANKYGLLL PKIVEDEELD RIKNFLKENN LDLNVEIIKS DATA SEQUENCE KNTALGNLIL TNDKGALISP ELKDFKKDIE DSLNVEVEIG TIAELPTVGS DATA SEQUENCE NAVVTNKGCL THPLVEDDEL EFLKSLFKVE YIGKGTANKG TTSVGACIIA DATA SEQUENCE NSKGAVVGGD TTGPELLIIE DALGL 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 4003 M HA 0.000 nan 4.480 nan 0.000 0.227 4003 M C 0.000 176.281 176.300 -0.032 0.000 1.140 4003 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 4003 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 4004 I N 1.852 122.402 120.570 -0.033 0.000 2.619 4004 I HA 0.715 4.886 4.170 0.000 0.000 0.292 4004 I C -0.875 175.221 176.117 -0.036 0.000 1.100 4004 I CA -0.924 60.353 61.300 -0.039 0.000 1.043 4004 I CB 2.584 40.554 38.000 -0.050 0.000 1.239 4004 I HN 0.704 nan 8.210 nan 0.000 0.420 4005 I N 1.590 122.137 120.570 -0.038 0.000 2.689 4005 I HA 0.641 4.811 4.170 0.000 0.000 0.299 4005 I C -0.828 175.248 176.117 -0.069 0.000 1.059 4005 I CA -0.901 60.377 61.300 -0.037 0.000 1.055 4005 I CB 2.104 40.096 38.000 -0.013 0.000 1.243 4005 I HN 0.520 nan 8.210 nan 0.000 0.425 4006 R N 3.218 123.671 120.500 -0.078 0.000 2.404 4006 R HA 0.641 4.982 4.340 0.000 0.000 0.291 4006 R C -0.876 175.333 176.300 -0.151 0.000 1.025 4006 R CA -0.788 55.227 56.100 -0.142 0.000 0.991 4006 R CB 1.639 31.857 30.300 -0.137 0.000 1.053 4006 R HN 0.561 nan 8.270 nan 0.000 0.479 4007 K N 1.788 122.029 120.400 -0.264 0.000 2.546 4007 K HA 0.317 4.638 4.320 0.000 0.000 0.264 4007 K C -1.857 174.505 176.600 -0.396 0.000 0.937 4007 K CA -0.602 55.571 56.287 -0.191 0.000 0.833 4007 K CB 1.184 33.652 32.500 -0.053 0.000 1.378 4007 K HN 0.340 nan 8.250 nan 0.000 0.432 4008 Y N 1.867 122.176 120.300 0.015 0.000 2.420 4008 Y HA 0.514 5.064 4.550 0.000 0.000 0.334 4008 Y C -0.369 175.678 175.900 0.245 0.000 1.094 4008 Y CA -0.694 57.426 58.100 0.033 0.000 1.126 4008 Y CB 1.028 39.517 38.460 0.049 0.000 1.217 4008 Y HN 0.298 nan 8.280 nan 0.000 0.462 4009 F N 1.769 121.859 119.950 0.233 0.000 2.334 4009 F HA 0.186 4.714 4.527 0.000 0.000 0.367 4009 F C 0.571 176.529 175.800 0.264 0.000 1.115 4009 F CA -1.588 56.559 58.000 0.244 0.000 1.116 4009 F CB 0.494 39.646 39.000 0.252 0.000 1.230 4009 F HN 0.667 nan 8.300 nan 0.000 0.484 4010 S N 1.025 116.943 115.700 0.363 0.000 3.559 4010 S HA -0.178 4.292 4.470 0.000 0.000 0.369 4010 S C 1.129 175.772 174.600 0.073 0.000 0.987 4010 S CA 1.022 59.313 58.200 0.152 0.000 1.187 4010 S CB -2.029 61.201 63.200 0.050 0.000 0.914 4010 S HN 2.185 nan 8.310 nan 0.000 0.480 4011 G N -0.248 108.619 108.800 0.111 0.000 2.217 4011 G HA2 -0.273 3.687 3.960 0.000 0.000 0.246 4011 G HA3 -0.273 3.687 3.960 0.000 0.000 0.246 4011 G C 0.075 175.030 174.900 0.092 0.000 0.990 4011 G CA 0.068 45.166 45.100 -0.004 0.000 0.627 4011 G HN 1.131 nan 8.290 nan 0.000 0.522 4012 I N 2.593 123.283 120.570 0.201 0.000 2.342 4012 I HA 0.289 4.459 4.170 0.000 0.000 0.291 4012 I C -0.811 175.439 176.117 0.220 0.000 1.010 4012 I CA -2.197 59.216 61.300 0.188 0.000 1.308 4012 I CB 1.944 40.051 38.000 0.177 0.000 1.400 4012 I HN -0.079 nan 8.210 nan 0.000 0.488 4013 P HA 0.008 nan 4.420 nan 0.000 0.245 4013 P C 0.417 177.666 177.300 -0.084 0.000 1.203 4013 P CA 0.376 63.502 63.100 0.044 0.000 0.792 4013 P CB -0.014 31.755 31.700 0.115 0.000 0.997 4014 T N -1.052 113.484 114.554 -0.031 0.000 3.945 4014 T HA 0.206 4.556 4.350 0.000 0.000 0.306 4014 T C 1.335 175.986 174.700 -0.081 0.000 1.475 4014 T CA -0.508 61.563 62.100 -0.047 0.000 1.177 4014 T CB -0.630 68.239 68.868 0.001 0.000 1.272 4014 T HN -0.233 nan 8.240 nan 0.000 0.930 4015 I N 2.105 122.547 120.570 -0.213 0.000 2.194 4015 I HA -0.083 4.088 4.170 0.000 0.000 0.246 4015 I C 2.598 178.638 176.117 -0.129 0.000 1.093 4015 I CA 1.427 62.513 61.300 -0.357 0.000 1.355 4015 I CB -1.599 36.099 38.000 -0.503 0.000 1.046 4015 I HN 0.650 nan 8.210 nan 0.000 0.413 4016 G N -0.037 108.711 108.800 -0.088 0.000 2.534 4016 G HA2 -0.051 3.909 3.960 0.000 0.000 0.217 4016 G HA3 -0.051 3.909 3.960 0.000 0.000 0.217 4016 G C 1.812 176.713 174.900 0.002 0.000 1.128 4016 G CA 0.489 45.568 45.100 -0.034 0.000 0.784 4016 G HN 0.296 nan 8.290 nan 0.000 0.542 4017 V N 0.561 120.484 119.914 0.014 0.000 2.548 4017 V HA 0.007 4.127 4.120 0.000 0.000 0.249 4017 V C 2.588 178.720 176.094 0.063 0.000 1.055 4017 V CA 1.111 63.434 62.300 0.038 0.000 1.065 4017 V CB -0.130 31.721 31.823 0.046 0.000 0.681 4017 V HN 0.353 nan 8.190 nan 0.000 0.462 4018 L N -0.678 120.604 121.223 0.099 0.000 2.567 4018 L HA 0.434 4.774 4.340 0.000 0.000 0.225 4018 L C 0.659 177.595 176.870 0.109 0.000 1.119 4018 L CA 0.472 55.398 54.840 0.144 0.000 0.871 4018 L CB -0.013 42.232 42.059 0.309 0.000 1.036 4018 L HN 0.357 nan 8.230 nan 0.000 0.459 4019 A N 0.215 123.094 122.820 0.098 0.000 2.612 4019 A HA 0.700 5.020 4.320 0.000 0.000 0.293 4019 A C -1.724 175.883 177.584 0.038 0.000 1.075 4019 A CA -0.441 51.644 52.037 0.080 0.000 0.680 4019 A CB 1.826 20.944 19.000 0.198 0.000 1.279 4019 A HN -0.003 nan 8.150 nan 0.000 0.411 4020 L N 0.151 121.383 121.223 0.015 0.000 2.388 4020 L HA 0.968 5.309 4.340 0.000 0.000 0.264 4020 L C -0.555 176.319 176.870 0.006 0.000 0.998 4020 L CA -0.033 54.810 54.840 0.006 0.000 0.817 4020 L CB 2.428 44.487 42.059 -0.000 0.000 1.338 4020 L HN 0.844 nan 8.230 nan 0.000 0.414 4021 T N 1.095 115.651 114.554 0.003 0.000 2.903 4021 T HA 0.744 5.094 4.350 0.000 0.000 0.299 4021 T C -0.448 174.250 174.700 -0.003 0.000 1.093 4021 T CA 0.300 62.403 62.100 0.004 0.000 1.002 4021 T CB 1.480 70.351 68.868 0.006 0.000 1.127 4021 T HN 1.025 nan 8.240 nan 0.000 0.488 4022 T N 0.282 114.836 114.554 0.000 0.000 2.718 4022 T HA 0.532 4.882 4.350 0.000 0.000 0.267 4022 T C 0.787 175.476 174.700 -0.018 0.000 0.957 4022 T CA -0.594 61.497 62.100 -0.015 0.000 1.025 4022 T CB 0.888 69.743 68.868 -0.022 0.000 1.355 4022 T HN 0.443 nan 8.240 nan 0.000 0.572 4023 E N 0.347 120.527 120.200 -0.033 0.000 2.274 4023 E HA -0.030 4.320 4.350 0.000 0.000 0.194 4023 E C 1.592 178.179 176.600 -0.022 0.000 0.996 4023 E CA 1.107 57.490 56.400 -0.029 0.000 0.840 4023 E CB 0.001 29.675 29.700 -0.043 0.000 0.772 4023 E HN 0.665 nan 8.360 nan 0.000 0.491 4024 E N 0.083 120.270 120.200 -0.022 0.000 2.206 4024 E HA 0.185 4.535 4.350 0.000 0.000 0.195 4024 E C 1.080 177.698 176.600 0.031 0.000 0.935 4024 E CA 0.237 56.629 56.400 -0.013 0.000 0.875 4024 E CB 0.508 30.184 29.700 -0.040 0.000 0.841 4024 E HN 0.248 nan 8.360 nan 0.000 0.477 4025 I N -2.537 118.069 120.570 0.060 0.000 2.934 4025 I HA 0.645 4.816 4.170 0.000 0.000 0.306 4025 I C -0.978 175.189 176.117 0.084 0.000 1.110 4025 I CA -0.899 60.488 61.300 0.145 0.000 1.019 4025 I CB 2.781 40.938 38.000 0.261 0.000 1.227 4025 I HN -0.301 nan 8.210 nan 0.000 0.434 4026 T N 5.347 119.941 114.554 0.068 0.000 2.879 4026 T HA 0.547 4.897 4.350 0.000 0.000 0.290 4026 T C -0.502 174.151 174.700 -0.078 0.000 0.993 4026 T CA -0.471 61.629 62.100 0.001 0.000 0.975 4026 T CB 1.547 70.415 68.868 0.001 0.000 0.981 4026 T HN 0.419 nan 8.240 nan 0.000 0.439 4027 L N 4.086 125.258 121.223 -0.085 0.000 2.295 4027 L HA 0.673 5.014 4.340 0.000 0.000 0.285 4027 L C -0.575 176.216 176.870 -0.131 0.000 1.035 4027 L CA -0.830 53.920 54.840 -0.149 0.000 0.806 4027 L CB 1.016 43.005 42.059 -0.116 0.000 1.214 4027 L HN 0.382 nan 8.230 nan 0.000 0.426 4028 L N 3.484 124.588 121.223 -0.198 0.000 2.350 4028 L HA 0.604 4.945 4.340 0.000 0.000 0.260 4028 L C -2.417 174.259 176.870 -0.323 0.000 1.015 4028 L CA -2.116 52.575 54.840 -0.248 0.000 0.821 4028 L CB 2.692 44.564 42.059 -0.311 0.000 1.370 4028 L HN 0.310 nan 8.230 nan 0.000 0.416 4029 P HA 0.092 nan 4.420 nan 0.000 0.269 4029 P C 0.806 177.756 177.300 -0.584 0.000 1.209 4029 P CA -0.147 62.569 63.100 -0.641 0.000 0.776 4029 P CB 0.448 31.330 31.700 -1.363 0.000 0.876 4030 I N -0.474 119.866 120.570 -0.383 0.000 2.916 4030 I HA -0.129 4.042 4.170 0.000 0.000 0.267 4030 I C 1.236 177.259 176.117 -0.158 0.000 1.263 4030 I CA 1.256 62.425 61.300 -0.219 0.000 1.471 4030 I CB -0.893 37.046 38.000 -0.102 0.000 1.089 4030 I HN 0.133 nan 8.210 nan 0.000 0.468 4031 F N 0.922 120.828 119.950 -0.074 0.000 2.710 4031 F HA 0.391 4.919 4.527 0.000 0.000 0.298 4031 F C 0.857 176.607 175.800 -0.084 0.000 1.137 4031 F CA -0.831 57.132 58.000 -0.060 0.000 1.444 4031 F CB -1.238 37.741 39.000 -0.035 0.000 1.111 4031 F HN -0.107 nan 8.300 nan 0.000 0.580 4032 L N 2.330 123.447 121.223 -0.176 0.000 2.467 4032 L HA 0.101 4.442 4.340 0.000 0.000 0.270 4032 L C 0.358 177.185 176.870 -0.072 0.000 1.205 4032 L CA -0.376 54.389 54.840 -0.126 0.000 0.828 4032 L CB 0.276 42.099 42.059 -0.393 0.000 1.101 4032 L HN 0.248 nan 8.230 nan 0.000 0.479 4033 D N 1.311 121.690 120.400 -0.034 0.000 2.432 4033 D HA 0.106 4.746 4.640 0.000 0.000 0.258 4033 D C 0.545 176.815 176.300 -0.050 0.000 1.146 4033 D CA -0.554 53.430 54.000 -0.027 0.000 1.015 4033 D CB 0.815 41.616 40.800 0.001 0.000 1.107 4033 D HN 0.265 nan 8.370 nan 0.000 0.529 4034 K N -0.820 119.559 120.400 -0.036 0.000 2.097 4034 K HA -0.131 4.189 4.320 0.000 0.000 0.206 4034 K C 1.057 177.640 176.600 -0.029 0.000 1.049 4034 K CA 1.258 57.523 56.287 -0.037 0.000 0.933 4034 K CB -0.051 32.435 32.500 -0.023 0.000 0.717 4034 K HN 0.417 nan 8.250 nan 0.000 0.442 4035 D N 1.088 121.479 120.400 -0.015 0.000 2.097 4035 D HA -0.158 4.482 4.640 0.000 0.000 0.195 4035 D C 1.529 177.827 176.300 -0.004 0.000 0.989 4035 D CA 1.090 55.089 54.000 -0.003 0.000 0.827 4035 D CB -0.269 40.537 40.800 0.010 0.000 0.966 4035 D HN 0.178 nan 8.370 nan 0.000 0.456 4036 D N 0.322 120.713 120.400 -0.014 0.000 2.092 4036 D HA -0.115 4.526 4.640 0.000 0.000 0.193 4036 D C 2.340 178.599 176.300 -0.069 0.000 0.994 4036 D CA 0.685 54.668 54.000 -0.029 0.000 0.828 4036 D CB -0.276 40.473 40.800 -0.085 0.000 0.963 4036 D HN 0.084 nan 8.370 nan 0.000 0.450 4037 V N 2.019 121.871 119.914 -0.103 0.000 2.261 4037 V HA -0.237 3.884 4.120 0.000 0.000 0.246 4037 V C 2.092 178.155 176.094 -0.051 0.000 1.047 4037 V CA 1.581 63.817 62.300 -0.107 0.000 1.015 4037 V CB -0.558 31.197 31.823 -0.115 0.000 0.642 4037 V HN 0.114 nan 8.190 nan 0.000 0.446 4038 N N 0.029 118.710 118.700 -0.031 0.000 2.104 4038 N HA -0.207 4.533 4.740 0.000 0.000 0.190 4038 N C 1.885 177.395 175.510 0.000 0.000 1.024 4038 N CA 1.614 54.657 53.050 -0.012 0.000 0.853 4038 N CB -0.342 38.141 38.487 -0.007 0.000 1.008 4038 N HN 0.622 nan 8.380 nan 0.000 0.424 4039 E N 0.407 120.612 120.200 0.008 0.000 2.077 4039 E HA -0.114 4.237 4.350 0.000 0.000 0.193 4039 E C 1.774 178.392 176.600 0.031 0.000 0.989 4039 E CA 0.858 57.272 56.400 0.024 0.000 0.800 4039 E CB 0.174 29.899 29.700 0.042 0.000 0.746 4039 E HN 0.038 nan 8.360 nan 0.000 0.452 4040 V N 0.314 120.250 119.914 0.037 0.000 2.295 4040 V HA -0.253 3.868 4.120 0.000 0.000 0.246 4040 V C 2.423 178.531 176.094 0.025 0.000 1.049 4040 V CA 1.884 64.214 62.300 0.050 0.000 1.024 4040 V CB -0.588 31.269 31.823 0.056 0.000 0.648 4040 V HN 0.286 nan 8.190 nan 0.000 0.447 4041 S N -0.381 115.324 115.700 0.009 0.000 2.370 4041 S HA -0.303 4.168 4.470 0.000 0.000 0.226 4041 S C 2.103 176.710 174.600 0.011 0.000 1.033 4041 S CA 2.271 60.477 58.200 0.010 0.000 1.011 4041 S CB -0.272 62.932 63.200 0.006 0.000 0.852 4041 S HN 0.802 nan 8.310 nan 0.000 0.457 4042 E N -0.262 119.944 120.200 0.010 0.000 2.072 4042 E HA -0.086 4.264 4.350 0.000 0.000 0.191 4042 E C 2.023 178.627 176.600 0.007 0.000 0.985 4042 E CA 1.379 57.783 56.400 0.008 0.000 0.801 4042 E CB -0.418 29.287 29.700 0.008 0.000 0.750 4042 E HN 0.376 nan 8.360 nan 0.000 0.452 4043 V N 0.595 120.515 119.914 0.010 0.000 2.453 4043 V HA -0.096 4.024 4.120 0.000 0.000 0.247 4043 V C 2.050 178.146 176.094 0.003 0.000 1.048 4043 V CA 1.254 63.557 62.300 0.005 0.000 1.049 4043 V CB -0.114 31.713 31.823 0.006 0.000 0.672 4043 V HN 0.360 nan 8.190 nan 0.000 0.457 4044 L N -0.637 120.591 121.223 0.008 0.000 2.509 4044 L HA 0.202 4.542 4.340 0.000 0.000 0.222 4044 L C 0.978 177.850 176.870 0.004 0.000 1.123 4044 L CA 0.545 55.388 54.840 0.005 0.000 0.856 4044 L CB -0.357 41.709 42.059 0.012 0.000 0.985 4044 L HN 0.390 nan 8.230 nan 0.000 0.456 4045 E N 0.968 121.172 120.200 0.006 0.000 2.320 4045 E HA -0.179 4.171 4.350 0.000 0.000 0.234 4045 E C -0.018 176.587 176.600 0.009 0.000 1.183 4045 E CA 0.540 56.943 56.400 0.005 0.000 0.713 4045 E CB -1.783 27.917 29.700 0.000 0.000 1.226 4045 E HN 0.609 nan 8.360 nan 0.000 0.382 4046 T N -2.482 112.083 114.554 0.018 0.000 2.926 4046 T HA 0.563 4.914 4.350 0.000 0.000 0.289 4046 T C -0.145 174.588 174.700 0.054 0.000 1.054 4046 T CA -1.331 60.789 62.100 0.033 0.000 1.015 4046 T CB 2.146 71.038 68.868 0.039 0.000 1.167 4046 T HN -0.083 nan 8.240 nan 0.000 0.526 4047 K N 0.789 121.245 120.400 0.094 0.000 2.234 4047 K HA 0.480 4.800 4.320 0.000 0.000 0.282 4047 K C -0.651 176.101 176.600 0.253 0.000 1.039 4047 K CA -0.394 55.996 56.287 0.173 0.000 0.928 4047 K CB 0.853 33.452 32.500 0.164 0.000 1.039 4047 K HN 0.703 nan 8.250 nan 0.000 0.470 4048 C N 3.575 122.960 119.300 0.143 0.000 2.355 4048 C HA 0.539 5.000 4.460 0.000 0.000 0.332 4048 C C -0.224 174.620 174.990 -0.243 0.000 1.255 4048 C CA -0.929 58.066 59.018 -0.039 0.000 1.792 4048 C CB 0.373 28.076 27.740 -0.062 0.000 2.300 4048 C HN 0.681 nan 8.230 nan 0.000 0.515 4049 L N 3.351 124.245 121.223 -0.548 0.000 2.356 4049 L HA 0.457 4.797 4.340 0.000 0.000 0.277 4049 L C -0.507 176.116 176.870 -0.411 0.000 0.996 4049 L CA 0.118 54.533 54.840 -0.710 0.000 0.822 4049 L CB 1.343 42.565 42.059 -1.396 0.000 1.256 4049 L HN 0.708 nan 8.230 nan 0.000 0.413 4050 Q N 3.169 122.790 119.800 -0.299 0.000 2.274 4050 Q HA 0.570 4.911 4.340 0.000 0.000 0.256 4050 Q C -0.732 175.139 176.000 -0.216 0.000 0.927 4050 Q CA -0.218 55.435 55.803 -0.250 0.000 0.939 4050 Q CB 1.576 30.185 28.738 -0.215 0.000 1.201 4050 Q HN 0.722 nan 8.270 nan 0.000 0.426 4051 T N 1.811 116.246 114.554 -0.199 0.000 2.885 4051 T HA 0.300 4.651 4.350 0.000 0.000 0.322 4051 T C -1.180 173.450 174.700 -0.117 0.000 1.387 4051 T CA -0.828 61.185 62.100 -0.145 0.000 1.041 4051 T CB 1.113 69.895 68.868 -0.143 0.000 1.287 4051 T HN 0.484 nan 8.240 nan 0.000 0.491 4052 N N 1.832 120.485 118.700 -0.078 0.000 2.445 4052 N HA 0.589 5.329 4.740 0.000 0.000 0.264 4052 N C -0.646 174.839 175.510 -0.042 0.000 1.227 4052 N CA -0.291 52.729 53.050 -0.051 0.000 0.963 4052 N CB 0.752 39.223 38.487 -0.026 0.000 1.188 4052 N HN 0.556 nan 8.380 nan 0.000 0.491 4053 I N -0.518 120.036 120.570 -0.028 0.000 2.478 4053 I HA 0.246 4.416 4.170 0.000 0.000 0.287 4053 I C 0.754 176.866 176.117 -0.010 0.000 1.042 4053 I CA -0.634 60.654 61.300 -0.020 0.000 1.067 4053 I CB 1.890 39.877 38.000 -0.021 0.000 1.233 4053 I HN 0.681 nan 8.210 nan 0.000 0.431 4054 G N 3.986 112.781 108.800 -0.008 0.000 2.179 4054 G HA2 -0.162 3.798 3.960 0.000 0.000 0.257 4054 G HA3 -0.162 3.798 3.960 0.000 0.000 0.257 4054 G C 1.001 175.902 174.900 0.002 0.000 1.010 4054 G CA 0.505 45.603 45.100 -0.003 0.000 0.736 4054 G HN 1.601 nan 8.290 nan 0.000 0.513 4055 G N -1.933 106.867 108.800 0.001 0.000 2.199 4055 G HA2 0.084 4.044 3.960 0.000 0.000 0.254 4055 G HA3 0.084 4.044 3.960 0.000 0.000 0.254 4055 G C 0.769 175.678 174.900 0.014 0.000 0.982 4055 G CA 1.642 46.746 45.100 0.006 0.000 0.632 4055 G HN 2.508 nan 8.290 nan 0.000 0.529 4056 S N -0.816 114.893 115.700 0.014 0.000 2.689 4056 S HA 0.747 5.217 4.470 0.000 0.000 0.306 4056 S C 1.210 175.825 174.600 0.026 0.000 1.104 4056 S CA 0.817 59.035 58.200 0.030 0.000 0.973 4056 S CB 1.836 65.055 63.200 0.031 0.000 1.121 4056 S HN 1.303 nan 8.310 nan 0.000 0.523 4057 S N 0.780 116.516 115.700 0.061 0.000 2.577 4057 S HA 0.257 4.727 4.470 0.000 0.000 0.219 4057 S C 0.634 175.259 174.600 0.041 0.000 0.962 4057 S CA -0.406 57.815 58.200 0.035 0.000 0.921 4057 S CB -0.786 62.490 63.200 0.128 0.000 0.789 4057 S HN 0.642 nan 8.310 nan 0.000 0.497 4058 L N 2.100 123.352 121.223 0.049 0.000 2.821 4058 L HA 0.238 4.578 4.340 0.000 0.000 0.239 4058 L C 1.292 178.176 176.870 0.023 0.000 1.391 4058 L CA -0.393 54.476 54.840 0.049 0.000 1.231 4058 L CB -0.507 41.580 42.059 0.047 0.000 1.598 4058 L HN 0.119 nan 8.230 nan 0.000 0.428 4059 V N 1.028 120.946 119.914 0.005 0.000 2.332 4059 V HA -0.236 3.884 4.120 0.000 0.000 0.248 4059 V C 2.488 178.581 176.094 -0.000 0.000 1.055 4059 V CA 2.352 64.644 62.300 -0.012 0.000 1.038 4059 V CB -0.635 31.163 31.823 -0.042 0.000 0.651 4059 V HN 0.789 nan 8.190 nan 0.000 0.450 4060 G N -0.239 108.569 108.800 0.014 0.000 2.443 4060 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 4060 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 4060 G C 1.788 176.695 174.900 0.013 0.000 1.131 4060 G CA 1.158 46.267 45.100 0.014 0.000 0.775 4060 G HN 0.652 nan 8.290 nan 0.000 0.547 4061 S N -0.065 115.646 115.700 0.017 0.000 2.446 4061 S HA 0.173 4.643 4.470 0.000 0.000 0.225 4061 S C 2.083 176.689 174.600 0.009 0.000 1.016 4061 S CA 0.313 58.523 58.200 0.016 0.000 0.943 4061 S CB -0.125 63.087 63.200 0.021 0.000 0.786 4061 S HN 0.249 nan 8.310 nan 0.000 0.508 4062 L N 1.712 122.938 121.223 0.004 0.000 2.513 4062 L HA 0.309 4.649 4.340 0.000 0.000 0.222 4062 L C 0.826 177.690 176.870 -0.009 0.000 1.096 4062 L CA 0.202 55.040 54.840 -0.004 0.000 0.857 4062 L CB 0.152 42.208 42.059 -0.005 0.000 1.026 4062 L HN 0.473 nan 8.230 nan 0.000 0.469 4063 S N -1.703 113.994 115.700 -0.004 0.000 2.618 4063 S HA 0.731 5.201 4.470 0.000 0.000 0.277 4063 S C -0.977 173.626 174.600 0.004 0.000 1.138 4063 S CA -0.706 57.492 58.200 -0.003 0.000 0.844 4063 S CB 2.793 65.990 63.200 -0.005 0.000 1.127 4063 S HN -0.172 nan 8.310 nan 0.000 0.474 4064 V N -0.173 119.747 119.914 0.010 0.000 3.147 4064 V HA 0.965 5.085 4.120 0.000 0.000 0.306 4064 V C -1.120 174.988 176.094 0.024 0.000 1.209 4064 V CA 0.081 62.391 62.300 0.017 0.000 1.023 4064 V CB 1.870 33.707 31.823 0.024 0.000 1.059 4064 V HN 1.909 nan 8.190 nan 0.000 0.435 4065 A N 3.403 126.237 122.820 0.024 0.000 2.610 4065 A HA 0.954 5.274 4.320 0.000 0.000 0.291 4065 A C -1.230 176.366 177.584 0.020 0.000 1.086 4065 A CA -0.198 51.856 52.037 0.028 0.000 0.677 4065 A CB 2.026 21.041 19.000 0.025 0.000 1.278 4065 A HN 1.455 nan 8.150 nan 0.000 0.414 4066 N N -0.061 118.649 118.700 0.016 0.000 3.506 4066 N HA 0.286 5.026 4.740 0.000 0.000 0.331 4066 N C 0.365 175.808 175.510 -0.111 0.000 1.631 4066 N CA -0.203 52.834 53.050 -0.022 0.000 0.786 4066 N CB 0.432 38.937 38.487 0.030 0.000 2.023 4066 N HN 0.553 nan 8.380 nan 0.000 0.621 4067 K N -1.133 119.092 120.400 -0.292 0.000 2.280 4067 K HA -0.021 4.299 4.320 0.000 0.000 0.202 4067 K C 0.393 176.688 176.600 -0.508 0.000 1.047 4067 K CA 1.332 57.319 56.287 -0.499 0.000 0.942 4067 K CB -0.159 31.847 32.500 -0.824 0.000 0.739 4067 K HN 0.551 nan 8.250 nan 0.000 0.457 4068 Y N -1.409 118.902 120.300 0.017 0.000 2.535 4068 Y HA 0.302 4.853 4.550 0.000 0.000 0.264 4068 Y C 1.058 176.969 175.900 0.018 0.000 1.087 4068 Y CA -0.306 57.804 58.100 0.016 0.000 1.285 4068 Y CB 1.255 39.725 38.460 0.018 0.000 1.200 4068 Y HN 0.022 nan 8.280 nan 0.000 0.514 4069 G N 0.119 109.006 108.800 0.144 0.000 2.692 4069 G HA2 0.534 4.494 3.960 0.000 0.000 0.291 4069 G HA3 0.534 4.494 3.960 0.000 0.000 0.291 4069 G C -2.473 172.467 174.900 0.067 0.000 1.423 4069 G CA -0.670 44.491 45.100 0.102 0.000 0.843 4069 G HN -0.085 nan 8.290 nan 0.000 0.486 4070 L N 0.658 121.914 121.223 0.055 0.000 2.404 4070 L HA 0.700 5.040 4.340 0.000 0.000 0.272 4070 L C -1.179 175.712 176.870 0.035 0.000 0.980 4070 L CA -0.657 54.209 54.840 0.043 0.000 0.836 4070 L CB 1.446 43.532 42.059 0.045 0.000 1.238 4070 L HN 0.432 nan 8.230 nan 0.000 0.408 4071 L N 6.028 127.267 121.223 0.027 0.000 2.295 4071 L HA 0.602 4.942 4.340 0.000 0.000 0.285 4071 L C -0.709 176.161 176.870 0.000 0.000 1.035 4071 L CA -0.560 54.289 54.840 0.014 0.000 0.806 4071 L CB 1.516 43.583 42.059 0.014 0.000 1.214 4071 L HN 0.560 nan 8.230 nan 0.000 0.426 4072 L N 4.516 125.734 121.223 -0.010 0.000 2.341 4072 L HA 0.650 4.990 4.340 0.000 0.000 0.267 4072 L C -2.318 174.530 176.870 -0.036 0.000 1.009 4072 L CA -1.799 53.031 54.840 -0.017 0.000 0.819 4072 L CB 2.766 44.821 42.059 -0.008 0.000 1.323 4072 L HN 0.370 nan 8.230 nan 0.000 0.425 4073 P HA 0.164 nan 4.420 nan 0.000 0.279 4073 P C -0.495 176.778 177.300 -0.046 0.000 1.276 4073 P CA -0.686 62.380 63.100 -0.057 0.000 0.801 4073 P CB 0.824 32.497 31.700 -0.045 0.000 1.127 4074 K N 0.589 120.957 120.400 -0.054 0.000 2.362 4074 K HA -0.047 4.273 4.320 0.000 0.000 0.200 4074 K C 1.552 178.141 176.600 -0.019 0.000 1.046 4074 K CA 1.491 57.757 56.287 -0.034 0.000 0.952 4074 K CB -0.877 31.603 32.500 -0.034 0.000 0.753 4074 K HN 0.450 nan 8.250 nan 0.000 0.466 4075 I N -1.079 119.480 120.570 -0.019 0.000 3.564 4075 I HA 0.090 4.260 4.170 0.000 0.000 0.294 4075 I C 0.697 176.809 176.117 -0.008 0.000 1.289 4075 I CA -0.682 60.612 61.300 -0.010 0.000 1.325 4075 I CB 0.103 38.097 38.000 -0.009 0.000 1.039 4075 I HN -0.119 nan 8.210 nan 0.000 0.474 4076 V N 2.942 122.849 119.914 -0.011 0.000 2.694 4076 V HA 0.014 4.135 4.120 0.000 0.000 0.306 4076 V C 0.428 176.520 176.094 -0.004 0.000 1.054 4076 V CA 0.397 62.692 62.300 -0.008 0.000 1.161 4076 V CB 0.542 32.360 31.823 -0.008 0.000 0.916 4076 V HN 0.455 nan 8.190 nan 0.000 0.490 4077 E N 4.024 124.222 120.200 -0.003 0.000 2.250 4077 E HA 0.230 4.580 4.350 0.000 0.000 0.269 4077 E C 0.170 176.771 176.600 0.001 0.000 1.018 4077 E CA -0.648 55.752 56.400 -0.001 0.000 0.873 4077 E CB 1.046 30.745 29.700 -0.001 0.000 1.134 4077 E HN 0.719 nan 8.360 nan 0.000 0.403 4078 D N 1.326 121.728 120.400 0.003 0.000 2.123 4078 D HA -0.217 4.423 4.640 0.000 0.000 0.196 4078 D C 1.617 177.920 176.300 0.004 0.000 0.992 4078 D CA 1.298 55.301 54.000 0.005 0.000 0.833 4078 D CB 0.021 40.824 40.800 0.005 0.000 0.954 4078 D HN 0.611 nan 8.370 nan 0.000 0.455 4079 E N 0.826 121.027 120.200 0.002 0.000 2.153 4079 E HA -0.206 4.144 4.350 0.000 0.000 0.194 4079 E C 1.499 178.099 176.600 -0.000 0.000 0.988 4079 E CA 0.959 57.360 56.400 0.002 0.000 0.811 4079 E CB 0.049 29.749 29.700 -0.001 0.000 0.746 4079 E HN 0.328 nan 8.360 nan 0.000 0.466 4080 E N 0.360 120.558 120.200 -0.004 0.000 2.072 4080 E HA -0.160 4.190 4.350 0.000 0.000 0.190 4080 E C 2.130 178.730 176.600 -0.000 0.000 0.982 4080 E CA 0.772 57.166 56.400 -0.009 0.000 0.803 4080 E CB -0.090 29.602 29.700 -0.013 0.000 0.755 4080 E HN 0.177 nan 8.360 nan 0.000 0.453 4081 L N 1.736 122.962 121.223 0.005 0.000 2.012 4081 L HA -0.222 4.119 4.340 0.000 0.000 0.210 4081 L C 1.499 178.382 176.870 0.022 0.000 1.073 4081 L CA 1.928 56.776 54.840 0.013 0.000 0.748 4081 L CB -0.357 41.709 42.059 0.012 0.000 0.891 4081 L HN 0.020 nan 8.230 nan 0.000 0.431 4082 D N -1.052 119.358 120.400 0.018 0.000 2.117 4082 D HA -0.209 4.431 4.640 0.000 0.000 0.197 4082 D C 2.290 178.609 176.300 0.031 0.000 0.987 4082 D CA 1.198 55.211 54.000 0.022 0.000 0.829 4082 D CB -0.195 40.615 40.800 0.016 0.000 0.961 4082 D HN 0.306 nan 8.370 nan 0.000 0.460 4083 R N 0.441 120.955 120.500 0.023 0.000 2.083 4083 R HA -0.102 4.238 4.340 0.000 0.000 0.237 4083 R C 2.392 178.730 176.300 0.064 0.000 1.137 4083 R CA 1.013 57.130 56.100 0.028 0.000 0.951 4083 R CB -0.323 29.975 30.300 -0.004 0.000 0.851 4083 R HN 0.163 nan 8.270 nan 0.000 0.434 4084 I N 0.804 121.407 120.570 0.054 0.000 2.179 4084 I HA -0.275 3.895 4.170 0.000 0.000 0.242 4084 I C 2.285 178.497 176.117 0.158 0.000 1.088 4084 I CA 1.488 62.851 61.300 0.106 0.000 1.357 4084 I CB -0.185 37.850 38.000 0.058 0.000 1.051 4084 I HN 0.179 nan 8.210 nan 0.000 0.409 4085 K N 0.451 120.906 120.400 0.090 0.000 2.097 4085 K HA -0.193 4.127 4.320 0.000 0.000 0.205 4085 K C 1.962 178.599 176.600 0.062 0.000 1.050 4085 K CA 1.375 57.703 56.287 0.067 0.000 0.938 4085 K CB -0.392 32.132 32.500 0.040 0.000 0.718 4085 K HN 0.402 nan 8.250 nan 0.000 0.442 4086 N N 0.896 119.641 118.700 0.074 0.000 2.084 4086 N HA -0.209 4.532 4.740 0.000 0.000 0.190 4086 N C 1.899 177.459 175.510 0.083 0.000 1.030 4086 N CA 1.193 54.281 53.050 0.063 0.000 0.849 4086 N CB -0.116 38.409 38.487 0.063 0.000 1.012 4086 N HN 0.107 nan 8.380 nan 0.000 0.423 4087 F N 1.989 121.931 119.950 -0.013 0.000 2.095 4087 F HA -0.111 4.417 4.527 0.000 0.000 0.298 4087 F C 2.169 177.960 175.800 -0.015 0.000 1.104 4087 F CA 1.187 59.178 58.000 -0.016 0.000 1.232 4087 F CB -0.481 38.507 39.000 -0.021 0.000 0.987 4087 F HN 0.008 nan 8.300 nan 0.000 0.475 4088 L N 0.346 121.457 121.223 -0.187 0.000 2.046 4088 L HA -0.226 4.114 4.340 0.000 0.000 0.208 4088 L C 2.670 179.410 176.870 -0.216 0.000 1.077 4088 L CA 1.909 56.581 54.840 -0.281 0.000 0.747 4088 L CB -0.869 41.151 42.059 -0.066 0.000 0.896 4088 L HN 0.160 nan 8.230 nan 0.000 0.432 4089 K N 0.859 121.192 120.400 -0.112 0.000 2.026 4089 K HA -0.233 4.088 4.320 0.000 0.000 0.208 4089 K C 2.011 178.550 176.600 -0.101 0.000 1.048 4089 K CA 1.921 58.160 56.287 -0.080 0.000 0.929 4089 K CB -0.083 32.395 32.500 -0.036 0.000 0.713 4089 K HN 0.486 nan 8.250 nan 0.000 0.439 4090 E N -0.341 119.794 120.200 -0.109 0.000 2.265 4090 E HA -0.169 4.182 4.350 0.000 0.000 0.196 4090 E C 0.769 177.287 176.600 -0.138 0.000 0.996 4090 E CA 0.941 57.285 56.400 -0.094 0.000 0.832 4090 E CB -0.119 29.548 29.700 -0.055 0.000 0.756 4090 E HN 0.285 nan 8.360 nan 0.000 0.491 4091 N N 1.147 119.706 118.700 -0.235 0.000 2.235 4091 N HA 0.039 4.779 4.740 0.000 0.000 0.209 4091 N C -0.492 174.912 175.510 -0.176 0.000 1.122 4091 N CA 0.069 52.975 53.050 -0.241 0.000 0.845 4091 N CB 0.380 38.612 38.487 -0.426 0.000 1.004 4091 N HN 0.169 nan 8.380 nan 0.000 0.499 4092 N N 0.542 119.161 118.700 -0.135 0.000 2.747 4092 N HA -0.178 4.562 4.740 0.000 0.000 0.249 4092 N C -0.815 174.642 175.510 -0.090 0.000 1.107 4092 N CA 0.617 53.612 53.050 -0.091 0.000 0.707 4092 N CB -1.571 36.875 38.487 -0.069 0.000 1.054 4092 N HN 0.360 nan 8.380 nan 0.000 0.555 4093 L N 0.560 121.712 121.223 -0.118 0.000 2.282 4093 L HA 0.339 4.680 4.340 0.000 0.000 0.288 4093 L C 0.417 177.253 176.870 -0.057 0.000 1.033 4093 L CA -0.603 54.180 54.840 -0.095 0.000 0.807 4093 L CB 1.473 43.454 42.059 -0.131 0.000 1.209 4093 L HN -0.126 nan 8.230 nan 0.000 0.423 4094 D N 4.668 125.051 120.400 -0.029 0.000 2.493 4094 D HA 0.412 5.053 4.640 0.000 0.000 0.235 4094 D C -0.740 175.573 176.300 0.021 0.000 1.117 4094 D CA -0.122 53.878 54.000 -0.001 0.000 0.930 4094 D CB 0.385 41.191 40.800 0.010 0.000 1.010 4094 D HN 0.261 nan 8.370 nan 0.000 0.514 4095 L N 2.147 123.382 121.223 0.021 0.000 2.334 4095 L HA 0.457 4.797 4.340 0.000 0.000 0.272 4095 L C 0.523 177.423 176.870 0.050 0.000 1.020 4095 L CA -1.170 53.695 54.840 0.043 0.000 0.812 4095 L CB 1.292 43.372 42.059 0.035 0.000 1.264 4095 L HN 0.150 nan 8.230 nan 0.000 0.439 4096 N N 1.944 120.685 118.700 0.068 0.000 2.402 4096 N HA 0.111 4.852 4.740 0.000 0.000 0.259 4096 N C -0.688 174.852 175.510 0.051 0.000 1.167 4096 N CA -0.025 53.059 53.050 0.058 0.000 0.949 4096 N CB 1.186 39.713 38.487 0.066 0.000 1.212 4096 N HN 0.204 nan 8.380 nan 0.000 0.493 4097 V N 2.154 122.092 119.914 0.041 0.000 2.348 4097 V HA 0.183 4.303 4.120 0.000 0.000 0.270 4097 V C 0.357 176.469 176.094 0.032 0.000 1.037 4097 V CA -0.409 61.913 62.300 0.037 0.000 0.872 4097 V CB 0.760 32.604 31.823 0.035 0.000 1.002 4097 V HN 0.515 nan 8.190 nan 0.000 0.464 4098 E N 4.818 125.036 120.200 0.030 0.000 2.256 4098 E HA 0.552 4.902 4.350 0.000 0.000 0.268 4098 E C -1.224 175.384 176.600 0.013 0.000 0.877 4098 E CA -0.653 55.763 56.400 0.026 0.000 0.757 4098 E CB 1.477 31.198 29.700 0.035 0.000 1.183 4098 E HN 0.408 nan 8.360 nan 0.000 0.418 4099 I N 4.779 125.354 120.570 0.007 0.000 2.416 4099 I HA 0.193 4.363 4.170 0.000 0.000 0.288 4099 I C -0.185 175.914 176.117 -0.030 0.000 1.051 4099 I CA -0.657 60.635 61.300 -0.013 0.000 1.375 4099 I CB 0.477 38.472 38.000 -0.009 0.000 1.407 4099 I HN 0.524 nan 8.210 nan 0.000 0.516 4100 I N 6.910 127.429 120.570 -0.085 0.000 2.307 4100 I HA 0.203 4.373 4.170 0.000 0.000 0.289 4100 I C 0.789 176.718 176.117 -0.314 0.000 1.021 4100 I CA -0.428 60.757 61.300 -0.192 0.000 1.224 4100 I CB 0.505 38.373 38.000 -0.220 0.000 1.376 4100 I HN 0.477 nan 8.210 nan 0.000 0.470 4101 K N 3.983 124.202 120.400 -0.301 0.000 3.100 4101 K HA 0.111 4.432 4.320 0.000 0.000 0.256 4101 K C 0.541 176.952 176.600 -0.313 0.000 1.146 4101 K CA -0.179 55.991 56.287 -0.194 0.000 1.233 4101 K CB -0.009 32.493 32.500 0.004 0.000 1.226 4101 K HN 0.638 nan 8.250 nan 0.000 0.442 4102 S N -0.152 115.176 115.700 -0.620 0.000 2.585 4102 S HA 0.116 4.586 4.470 0.000 0.000 0.273 4102 S C 1.004 175.531 174.600 -0.123 0.000 1.339 4102 S CA -0.652 57.273 58.200 -0.458 0.000 1.028 4102 S CB 1.513 64.410 63.200 -0.505 0.000 0.906 4102 S HN 0.239 nan 8.310 nan 0.000 0.528 4103 K N 0.889 121.290 120.400 0.002 0.000 2.057 4103 K HA -0.077 4.243 4.320 0.000 0.000 0.207 4103 K C 0.644 177.240 176.600 -0.006 0.000 1.049 4103 K CA 1.033 57.329 56.287 0.016 0.000 0.931 4103 K CB -0.300 32.229 32.500 0.049 0.000 0.714 4103 K HN 0.561 nan 8.250 nan 0.000 0.440 4104 N N 1.495 120.189 118.700 -0.009 0.000 2.406 4104 N HA -0.021 4.719 4.740 0.000 0.000 0.251 4104 N C 0.243 175.729 175.510 -0.041 0.000 1.069 4104 N CA 0.180 53.223 53.050 -0.012 0.000 0.947 4104 N CB 1.239 39.730 38.487 0.006 0.000 1.111 4104 N HN 0.114 nan 8.380 nan 0.000 0.497 4105 T N 0.060 114.595 114.554 -0.032 0.000 3.148 4105 T HA 0.151 4.501 4.350 0.000 0.000 0.253 4105 T C 0.896 175.578 174.700 -0.031 0.000 1.134 4105 T CA -0.066 62.008 62.100 -0.043 0.000 1.051 4105 T CB 0.006 68.857 68.868 -0.029 0.000 0.959 4105 T HN 0.428 nan 8.240 nan 0.000 0.525 4106 A N 1.711 124.521 122.820 -0.017 0.000 3.091 4106 A HA 0.560 4.881 4.320 0.000 0.000 0.264 4106 A C 1.543 179.123 177.584 -0.007 0.000 1.673 4106 A CA -0.454 51.580 52.037 -0.006 0.000 1.362 4106 A CB -1.051 17.953 19.000 0.006 0.000 1.137 4106 A HN 0.571 nan 8.150 nan 0.000 0.617 4107 L N 0.337 121.548 121.223 -0.019 0.000 2.079 4107 L HA -0.176 4.165 4.340 0.000 0.000 0.210 4107 L C 2.662 179.535 176.870 0.005 0.000 1.081 4107 L CA 1.550 56.380 54.840 -0.016 0.000 0.752 4107 L CB -0.465 41.577 42.059 -0.028 0.000 0.896 4107 L HN 0.629 nan 8.230 nan 0.000 0.433 4108 G N -0.498 108.306 108.800 0.006 0.000 2.484 4108 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 4108 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 4108 G C 1.293 176.204 174.900 0.019 0.000 1.130 4108 G CA 0.532 45.639 45.100 0.013 0.000 0.784 4108 G HN 0.485 nan 8.290 nan 0.000 0.543 4109 N N -0.289 118.422 118.700 0.020 0.000 2.409 4109 N HA 0.093 4.833 4.740 0.000 0.000 0.179 4109 N C 1.547 177.078 175.510 0.035 0.000 1.032 4109 N CA 0.167 53.233 53.050 0.026 0.000 0.898 4109 N CB 0.041 38.543 38.487 0.025 0.000 0.971 4109 N HN 0.252 nan 8.380 nan 0.000 0.441 4110 L N 0.408 121.651 121.223 0.033 0.000 2.693 4110 L HA 0.361 4.701 4.340 0.000 0.000 0.235 4110 L C -0.147 176.759 176.870 0.059 0.000 1.127 4110 L CA 0.153 55.019 54.840 0.044 0.000 0.914 4110 L CB 0.450 42.529 42.059 0.034 0.000 1.193 4110 L HN 0.026 nan 8.230 nan 0.000 0.502 4111 I N 0.256 120.861 120.570 0.058 0.000 2.619 4111 I HA 0.318 4.488 4.170 0.000 0.000 0.292 4111 I C -1.399 174.767 176.117 0.081 0.000 1.100 4111 I CA -0.682 60.665 61.300 0.078 0.000 1.043 4111 I CB 3.059 41.099 38.000 0.067 0.000 1.239 4111 I HN -0.217 nan 8.210 nan 0.000 0.420 4112 L N 4.982 126.280 121.223 0.125 0.000 2.349 4112 L HA 0.690 5.030 4.340 0.000 0.000 0.278 4112 L C -0.448 176.514 176.870 0.153 0.000 0.996 4112 L CA 0.176 55.076 54.840 0.100 0.000 0.825 4112 L CB 1.674 43.832 42.059 0.165 0.000 1.243 4112 L HN 0.653 nan 8.230 nan 0.000 0.412 4113 T N 3.473 118.054 114.554 0.045 0.000 2.916 4113 T HA 0.683 5.033 4.350 0.000 0.000 0.305 4113 T C -0.661 174.036 174.700 -0.004 0.000 1.119 4113 T CA -0.567 61.595 62.100 0.104 0.000 1.008 4113 T CB 1.054 69.992 68.868 0.116 0.000 1.129 4113 T HN 0.794 nan 8.240 nan 0.000 0.480 4114 N N 1.574 120.310 118.700 0.060 0.000 3.369 4114 N HA 0.425 5.165 4.740 0.000 0.000 0.362 4114 N C -0.059 175.511 175.510 0.099 0.000 1.523 4114 N CA -0.497 52.572 53.050 0.032 0.000 0.684 4114 N CB -0.089 38.388 38.487 -0.016 0.000 1.796 4114 N HN 0.351 nan 8.380 nan 0.000 0.641 4115 D N -1.208 119.247 120.400 0.091 0.000 2.349 4115 D HA 0.098 4.738 4.640 0.000 0.000 0.224 4115 D C 0.512 176.953 176.300 0.235 0.000 1.029 4115 D CA 0.624 54.720 54.000 0.160 0.000 0.879 4115 D CB 0.280 41.122 40.800 0.070 0.000 0.906 4115 D HN 0.333 nan 8.370 nan 0.000 0.528 4116 K N -0.616 119.890 120.400 0.176 0.000 2.403 4116 K HA 0.295 4.615 4.320 0.000 0.000 0.199 4116 K C 1.034 177.707 176.600 0.121 0.000 1.199 4116 K CA 0.336 56.706 56.287 0.138 0.000 0.924 4116 K CB 1.587 34.152 32.500 0.108 0.000 1.137 4116 K HN 0.055 nan 8.250 nan 0.000 0.510 4117 G N 0.240 109.153 108.800 0.189 0.000 2.690 4117 G HA2 0.659 4.619 3.960 0.000 0.000 0.293 4117 G HA3 0.659 4.619 3.960 0.000 0.000 0.293 4117 G C -1.749 173.321 174.900 0.284 0.000 1.399 4117 G CA -0.313 44.868 45.100 0.135 0.000 0.890 4117 G HN 0.139 nan 8.290 nan 0.000 0.485 4118 A N 0.046 122.960 122.820 0.158 0.000 2.449 4118 A HA 0.784 5.105 4.320 0.000 0.000 0.302 4118 A C -1.646 176.018 177.584 0.134 0.000 1.048 4118 A CA -0.601 51.592 52.037 0.260 0.000 0.708 4118 A CB 2.070 21.177 19.000 0.177 0.000 1.274 4118 A HN 1.328 nan 8.150 nan 0.000 0.410 4119 L N 3.066 124.431 121.223 0.236 0.000 2.322 4119 L HA 0.827 5.167 4.340 0.000 0.000 0.281 4119 L C -0.486 176.478 176.870 0.156 0.000 1.014 4119 L CA -0.461 54.476 54.840 0.161 0.000 0.815 4119 L CB 1.198 43.394 42.059 0.228 0.000 1.247 4119 L HN 0.685 nan 8.230 nan 0.000 0.421 4120 I N 0.730 121.369 120.570 0.115 0.000 2.689 4120 I HA 0.589 4.759 4.170 0.000 0.000 0.299 4120 I C -0.077 176.092 176.117 0.087 0.000 1.059 4120 I CA -0.698 60.663 61.300 0.102 0.000 1.055 4120 I CB 2.130 40.188 38.000 0.098 0.000 1.243 4120 I HN 0.602 nan 8.210 nan 0.000 0.425 4121 S N 4.095 119.843 115.700 0.080 0.000 2.563 4121 S HA 0.222 4.692 4.470 0.000 0.000 0.284 4121 S C -1.503 173.137 174.600 0.067 0.000 1.331 4121 S CA -0.590 57.650 58.200 0.067 0.000 1.047 4121 S CB 0.545 63.782 63.200 0.061 0.000 0.859 4121 S HN 0.644 nan 8.310 nan 0.000 0.514 4122 P HA -0.091 nan 4.420 nan 0.000 0.221 4122 P C 0.996 178.333 177.300 0.061 0.000 1.145 4122 P CA 0.988 64.116 63.100 0.046 0.000 0.795 4122 P CB 0.050 31.767 31.700 0.028 0.000 0.775 4123 E N -0.328 119.913 120.200 0.070 0.000 2.338 4123 E HA -0.083 4.267 4.350 0.000 0.000 0.197 4123 E C 1.164 177.854 176.600 0.150 0.000 1.007 4123 E CA 0.520 56.974 56.400 0.089 0.000 0.849 4123 E CB -0.414 29.329 29.700 0.073 0.000 0.774 4123 E HN 0.232 nan 8.360 nan 0.000 0.506 4124 L N 0.827 122.147 121.223 0.161 0.000 2.769 4124 L HA 0.144 4.485 4.340 0.000 0.000 0.240 4124 L C 1.840 178.855 176.870 0.242 0.000 1.163 4124 L CA -0.111 54.899 54.840 0.284 0.000 0.962 4124 L CB 0.070 42.248 42.059 0.198 0.000 1.258 4124 L HN 0.086 nan 8.230 nan 0.000 0.513 4125 K N -0.990 119.481 120.400 0.118 0.000 2.211 4125 K HA -0.189 4.131 4.320 0.000 0.000 0.204 4125 K C 0.627 177.206 176.600 -0.034 0.000 1.047 4125 K CA 1.581 57.895 56.287 0.046 0.000 0.935 4125 K CB -0.119 32.392 32.500 0.017 0.000 0.728 4125 K HN 0.128 nan 8.250 nan 0.000 0.452 4126 D N -0.081 120.223 120.400 -0.160 0.000 2.363 4126 D HA -0.006 4.635 4.640 0.000 0.000 0.226 4126 D C 0.172 176.018 176.300 -0.756 0.000 1.020 4126 D CA 0.633 54.351 54.000 -0.470 0.000 0.892 4126 D CB 0.040 40.457 40.800 -0.639 0.000 0.900 4126 D HN 0.350 nan 8.370 nan 0.000 0.531 4127 F N -0.237 119.722 119.950 0.016 0.000 2.724 4127 F HA 0.177 4.704 4.527 0.000 0.000 0.310 4127 F C 1.882 177.694 175.800 0.019 0.000 1.107 4127 F CA -0.519 57.492 58.000 0.018 0.000 1.218 4127 F CB 0.295 39.308 39.000 0.020 0.000 1.042 4127 F HN -0.154 nan 8.300 nan 0.000 0.540 4128 K N 1.257 121.724 120.400 0.111 0.000 2.097 4128 K HA -0.196 4.125 4.320 0.000 0.000 0.206 4128 K C 1.961 178.603 176.600 0.069 0.000 1.049 4128 K CA 1.559 57.899 56.287 0.089 0.000 0.933 4128 K CB -0.183 32.350 32.500 0.054 0.000 0.717 4128 K HN 0.240 nan 8.250 nan 0.000 0.442 4129 K N 0.803 121.231 120.400 0.047 0.000 2.062 4129 K HA -0.180 4.140 4.320 0.000 0.000 0.205 4129 K C 1.715 178.347 176.600 0.052 0.000 1.051 4129 K CA 1.770 58.079 56.287 0.036 0.000 0.941 4129 K CB -0.131 32.380 32.500 0.017 0.000 0.719 4129 K HN 0.139 nan 8.250 nan 0.000 0.440 4130 D N 0.848 121.296 120.400 0.079 0.000 2.144 4130 D HA -0.106 4.534 4.640 0.000 0.000 0.200 4130 D C 1.851 178.201 176.300 0.083 0.000 0.978 4130 D CA 0.893 54.944 54.000 0.086 0.000 0.833 4130 D CB 0.021 40.895 40.800 0.124 0.000 0.961 4130 D HN 0.283 nan 8.370 nan 0.000 0.470 4131 I N 0.405 121.035 120.570 0.100 0.000 2.252 4131 I HA -0.183 3.988 4.170 0.000 0.000 0.245 4131 I C 2.464 178.622 176.117 0.069 0.000 1.102 4131 I CA 0.990 62.342 61.300 0.086 0.000 1.385 4131 I CB -0.295 37.765 38.000 0.100 0.000 1.064 4131 I HN 0.110 nan 8.210 nan 0.000 0.414 4132 E N 1.169 121.404 120.200 0.059 0.000 2.058 4132 E HA -0.281 4.069 4.350 0.000 0.000 0.194 4132 E C 1.611 178.227 176.600 0.026 0.000 0.997 4132 E CA 1.847 58.270 56.400 0.039 0.000 0.801 4132 E CB 0.069 29.785 29.700 0.027 0.000 0.746 4132 E HN 0.404 nan 8.360 nan 0.000 0.450 4133 D N -0.319 120.097 120.400 0.027 0.000 2.149 4133 D HA -0.063 4.577 4.640 0.000 0.000 0.201 4133 D C 2.101 178.414 176.300 0.022 0.000 0.972 4133 D CA 0.987 54.995 54.000 0.014 0.000 0.835 4133 D CB -0.158 40.653 40.800 0.018 0.000 0.966 4133 D HN 0.065 nan 8.370 nan 0.000 0.476 4134 S N 0.067 115.793 115.700 0.044 0.000 2.377 4134 S HA 0.052 4.522 4.470 0.000 0.000 0.223 4134 S C 2.060 176.710 174.600 0.083 0.000 1.030 4134 S CA 0.350 58.585 58.200 0.058 0.000 0.970 4134 S CB 0.053 63.289 63.200 0.059 0.000 0.830 4134 S HN 0.213 nan 8.310 nan 0.000 0.473 4135 L N 1.556 122.832 121.223 0.088 0.000 2.492 4135 L HA 0.166 4.507 4.340 0.000 0.000 0.223 4135 L C 0.852 177.803 176.870 0.135 0.000 1.132 4135 L CA 0.138 55.058 54.840 0.133 0.000 0.850 4135 L CB -0.558 41.572 42.059 0.119 0.000 0.966 4135 L HN 0.455 nan 8.230 nan 0.000 0.454 4136 N N 0.777 119.490 118.700 0.023 0.000 2.740 4136 N HA -0.168 4.572 4.740 0.000 0.000 0.248 4136 N C -0.626 174.819 175.510 -0.109 0.000 1.062 4136 N CA 0.368 53.343 53.050 -0.126 0.000 0.704 4136 N CB -0.481 37.761 38.487 -0.408 0.000 0.968 4136 N HN 0.235 nan 8.380 nan 0.000 0.547 4137 V N -2.700 117.209 119.914 -0.007 0.000 3.160 4137 V HA 0.543 4.663 4.120 0.000 0.000 0.310 4137 V C 0.147 176.247 176.094 0.011 0.000 1.181 4137 V CA -1.068 61.246 62.300 0.022 0.000 1.047 4137 V CB 1.789 33.668 31.823 0.093 0.000 1.068 4137 V HN 0.236 nan 8.190 nan 0.000 0.441 4138 E N 0.827 121.028 120.200 0.002 0.000 2.376 4138 E HA 0.446 4.796 4.350 0.000 0.000 0.266 4138 E C -1.247 175.350 176.600 -0.004 0.000 1.009 4138 E CA -0.290 56.102 56.400 -0.013 0.000 0.902 4138 E CB 1.424 31.101 29.700 -0.039 0.000 0.972 4138 E HN 0.647 nan 8.360 nan 0.000 0.439 4139 V N 5.019 124.937 119.914 0.005 0.000 2.495 4139 V HA 0.307 4.427 4.120 0.000 0.000 0.298 4139 V C -0.249 175.856 176.094 0.019 0.000 1.031 4139 V CA -0.735 61.578 62.300 0.022 0.000 0.871 4139 V CB 1.702 33.551 31.823 0.045 0.000 0.988 4139 V HN 0.699 nan 8.190 nan 0.000 0.432 4140 E N 3.524 123.739 120.200 0.024 0.000 2.227 4140 E HA 0.581 4.931 4.350 0.000 0.000 0.268 4140 E C -0.909 175.736 176.600 0.075 0.000 0.907 4140 E CA -0.696 55.743 56.400 0.064 0.000 0.786 4140 E CB 3.089 32.868 29.700 0.132 0.000 1.191 4140 E HN 0.500 nan 8.360 nan 0.000 0.411 4141 I N 1.080 121.690 120.570 0.067 0.000 2.396 4141 I HA 0.568 4.739 4.170 0.000 0.000 0.292 4141 I C 0.806 176.952 176.117 0.050 0.000 0.999 4141 I CA 0.112 61.446 61.300 0.058 0.000 1.310 4141 I CB 1.375 39.399 38.000 0.040 0.000 1.404 4141 I HN 0.578 nan 8.210 nan 0.000 0.496 4142 G N 3.376 112.207 108.800 0.052 0.000 2.341 4142 G HA2 0.535 4.495 3.960 0.000 0.000 0.299 4142 G HA3 0.535 4.495 3.960 0.000 0.000 0.299 4142 G C -1.132 173.790 174.900 0.037 0.000 1.274 4142 G CA -0.236 44.881 45.100 0.027 0.000 0.853 4142 G HN 0.587 nan 8.290 nan 0.000 0.493 4143 T N -2.021 112.544 114.554 0.020 0.000 2.887 4143 T HA 0.760 5.111 4.350 0.000 0.000 0.292 4143 T C -0.933 173.781 174.700 0.024 0.000 1.087 4143 T CA -0.811 61.299 62.100 0.016 0.000 1.009 4143 T CB 2.094 70.954 68.868 -0.013 0.000 1.203 4143 T HN 0.599 nan 8.240 nan 0.000 0.518 4144 I N 1.414 121.990 120.570 0.010 0.000 2.410 4144 I HA 0.527 4.697 4.170 0.000 0.000 0.286 4144 I C 0.981 177.030 176.117 -0.113 0.000 1.009 4144 I CA -0.495 60.804 61.300 0.000 0.000 1.111 4144 I CB 0.557 38.588 38.000 0.051 0.000 1.262 4144 I HN 1.256 nan 8.210 nan 0.000 0.443 4145 A N 5.300 128.030 122.820 -0.150 0.000 2.745 4145 A HA -0.233 4.088 4.320 0.000 0.000 0.296 4145 A C 1.008 178.471 177.584 -0.203 0.000 1.500 4145 A CA 1.517 53.391 52.037 -0.271 0.000 0.766 4145 A CB -1.919 16.638 19.000 -0.738 0.000 1.030 4145 A HN 0.930 nan 8.150 nan 0.000 0.489 4146 E N -3.624 116.510 120.200 -0.110 0.000 3.673 4146 E HA -0.251 4.099 4.350 0.000 0.000 0.309 4146 E C -0.059 176.508 176.600 -0.056 0.000 0.819 4146 E CA 1.195 57.553 56.400 -0.071 0.000 1.111 4146 E CB -1.753 27.911 29.700 -0.060 0.000 1.561 4146 E HN 0.848 nan 8.360 nan 0.000 0.450 4147 L N 1.479 122.663 121.223 -0.065 0.000 2.295 4147 L HA 0.263 4.603 4.340 0.000 0.000 0.285 4147 L C -1.111 175.757 176.870 -0.003 0.000 1.035 4147 L CA -1.874 52.948 54.840 -0.031 0.000 0.806 4147 L CB 0.742 42.780 42.059 -0.034 0.000 1.214 4147 L HN -0.167 nan 8.230 nan 0.000 0.426 4148 P HA -0.049 nan 4.420 nan 0.000 0.236 4148 P C 0.627 177.949 177.300 0.036 0.000 1.177 4148 P CA 0.486 63.601 63.100 0.025 0.000 0.773 4148 P CB -0.083 31.632 31.700 0.024 0.000 0.878 4149 T N -1.714 112.861 114.554 0.036 0.000 4.104 4149 T HA 0.229 4.579 4.350 0.000 0.000 0.285 4149 T C 1.382 176.114 174.700 0.053 0.000 1.346 4149 T CA -0.415 61.710 62.100 0.043 0.000 1.158 4149 T CB -0.676 68.216 68.868 0.040 0.000 1.290 4149 T HN -0.045 nan 8.240 nan 0.000 0.975 4150 V N 0.364 120.315 119.914 0.062 0.000 2.407 4150 V HA 0.073 4.193 4.120 0.000 0.000 0.248 4150 V C 2.462 178.603 176.094 0.079 0.000 1.055 4150 V CA 1.749 64.099 62.300 0.082 0.000 1.049 4150 V CB -1.420 30.468 31.823 0.109 0.000 0.662 4150 V HN 0.630 nan 8.190 nan 0.000 0.455 4151 G N -0.112 108.726 108.800 0.063 0.000 2.422 4151 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 4151 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 4151 G C 1.668 176.588 174.900 0.034 0.000 1.140 4151 G CA 1.015 46.142 45.100 0.044 0.000 0.775 4151 G HN 0.565 nan 8.290 nan 0.000 0.545 4152 S N 0.626 116.351 115.700 0.041 0.000 2.428 4152 S HA -0.023 4.447 4.470 0.000 0.000 0.230 4152 S C 1.729 176.360 174.600 0.052 0.000 1.014 4152 S CA 0.465 58.689 58.200 0.039 0.000 0.957 4152 S CB -0.051 63.175 63.200 0.043 0.000 0.784 4152 S HN 0.377 nan 8.310 nan 0.000 0.499 4153 N N 0.785 119.530 118.700 0.075 0.000 2.214 4153 N HA 0.433 5.174 4.740 0.000 0.000 0.214 4153 N C -0.293 175.282 175.510 0.110 0.000 1.132 4153 N CA 0.156 53.277 53.050 0.119 0.000 0.856 4153 N CB 1.114 39.692 38.487 0.152 0.000 1.020 4153 N HN 0.285 nan 8.380 nan 0.000 0.509 4154 A N -0.257 122.601 122.820 0.064 0.000 2.610 4154 A HA 0.640 4.960 4.320 0.000 0.000 0.291 4154 A C -1.368 176.209 177.584 -0.012 0.000 1.086 4154 A CA -0.429 51.632 52.037 0.040 0.000 0.677 4154 A CB 1.354 20.392 19.000 0.064 0.000 1.278 4154 A HN -0.122 nan 8.150 nan 0.000 0.414 4155 V N 0.512 120.401 119.914 -0.041 0.000 2.487 4155 V HA 0.700 4.820 4.120 0.000 0.000 0.298 4155 V C -0.699 175.313 176.094 -0.138 0.000 1.028 4155 V CA -0.585 61.669 62.300 -0.077 0.000 0.860 4155 V CB 1.377 33.164 31.823 -0.060 0.000 0.991 4155 V HN 1.028 nan 8.190 nan 0.000 0.427 4156 V N 5.053 124.842 119.914 -0.209 0.000 2.709 4156 V HA 0.885 5.005 4.120 0.000 0.000 0.308 4156 V C 0.034 175.998 176.094 -0.217 0.000 1.062 4156 V CA 0.248 62.351 62.300 -0.328 0.000 0.901 4156 V CB 2.601 33.956 31.823 -0.781 0.000 1.003 4156 V HN 1.116 nan 8.190 nan 0.000 0.425 4157 T N 1.979 116.439 114.554 -0.157 0.000 2.858 4157 T HA 0.414 4.764 4.350 0.000 0.000 0.285 4157 T C 0.668 175.335 174.700 -0.054 0.000 1.052 4157 T CA -0.611 61.438 62.100 -0.085 0.000 1.009 4157 T CB 1.421 70.262 68.868 -0.045 0.000 1.241 4157 T HN 0.456 nan 8.240 nan 0.000 0.542 4158 N N -0.009 118.682 118.700 -0.016 0.000 2.289 4158 N HA -0.043 4.698 4.740 0.000 0.000 0.184 4158 N C 1.393 176.926 175.510 0.039 0.000 1.016 4158 N CA 1.108 54.168 53.050 0.017 0.000 0.872 4158 N CB -0.216 38.281 38.487 0.016 0.000 0.973 4158 N HN 0.717 nan 8.380 nan 0.000 0.433 4159 K N -0.726 119.704 120.400 0.051 0.000 2.313 4159 K HA 0.190 4.510 4.320 0.000 0.000 0.197 4159 K C 0.675 177.379 176.600 0.174 0.000 1.061 4159 K CA 0.365 56.722 56.287 0.116 0.000 0.980 4159 K CB 0.505 33.083 32.500 0.130 0.000 0.888 4159 K HN 0.111 nan 8.250 nan 0.000 0.502 4160 G N -0.616 108.247 108.800 0.105 0.000 2.727 4160 G HA2 0.497 4.457 3.960 0.000 0.000 0.289 4160 G HA3 0.497 4.457 3.960 0.000 0.000 0.289 4160 G C -1.887 173.026 174.900 0.023 0.000 1.418 4160 G CA -0.547 44.625 45.100 0.121 0.000 0.818 4160 G HN 0.143 nan 8.290 nan 0.000 0.486 4161 C N 0.037 119.358 119.300 0.034 0.000 2.931 4161 C HA 0.715 5.175 4.460 0.000 0.000 0.370 4161 C C -1.614 173.389 174.990 0.022 0.000 1.071 4161 C CA -0.693 58.317 59.018 -0.012 0.000 1.266 4161 C CB 0.351 28.097 27.740 0.011 0.000 1.691 4161 C HN 0.957 nan 8.230 nan 0.000 0.511 4162 L N 6.403 127.625 121.223 -0.001 0.000 2.333 4162 L HA 0.851 5.191 4.340 0.000 0.000 0.280 4162 L C 0.415 177.305 176.870 0.033 0.000 1.004 4162 L CA 0.500 55.350 54.840 0.016 0.000 0.820 4162 L CB 1.999 44.054 42.059 -0.007 0.000 1.247 4162 L HN 0.941 nan 8.230 nan 0.000 0.416 4163 T N 0.228 114.821 114.554 0.065 0.000 2.949 4163 T HA 0.359 4.709 4.350 0.000 0.000 0.287 4163 T C 0.128 174.898 174.700 0.117 0.000 1.034 4163 T CA -0.626 61.535 62.100 0.102 0.000 1.018 4163 T CB 0.689 69.636 68.868 0.132 0.000 1.135 4163 T HN 0.652 nan 8.240 nan 0.000 0.532 4164 H N 2.438 121.525 119.070 0.029 0.000 3.152 4164 H HA 0.014 4.570 4.556 0.000 0.000 0.319 4164 H C -1.502 173.841 175.328 0.025 0.000 0.994 4164 H CA -0.781 55.281 56.048 0.024 0.000 1.370 4164 H CB 0.921 30.700 29.762 0.028 0.000 1.322 4164 H HN 0.424 nan 8.280 nan 0.000 0.590 4165 P HA -0.091 nan 4.420 nan 0.000 0.225 4165 P C 1.279 178.696 177.300 0.196 0.000 1.148 4165 P CA 0.907 64.062 63.100 0.091 0.000 0.779 4165 P CB 0.303 31.988 31.700 -0.024 0.000 0.780 4166 L N -0.901 120.571 121.223 0.415 0.000 2.607 4166 L HA 0.123 4.464 4.340 0.000 0.000 0.228 4166 L C 0.689 177.615 176.870 0.093 0.000 1.123 4166 L CA -0.333 54.630 54.840 0.205 0.000 0.890 4166 L CB 0.083 42.250 42.059 0.180 0.000 1.103 4166 L HN -0.259 nan 8.230 nan 0.000 0.468 4167 V N 0.905 120.882 119.914 0.105 0.000 2.673 4167 V HA -0.064 4.056 4.120 0.000 0.000 0.303 4167 V C 0.792 176.921 176.094 0.057 0.000 1.046 4167 V CA -0.042 62.293 62.300 0.059 0.000 1.126 4167 V CB 0.636 32.511 31.823 0.087 0.000 0.934 4167 V HN 0.286 nan 8.190 nan 0.000 0.487 4168 E N 2.875 123.098 120.200 0.039 0.000 2.373 4168 E HA 0.057 4.407 4.350 0.000 0.000 0.263 4168 E C 0.254 176.883 176.600 0.047 0.000 1.073 4168 E CA -0.558 55.863 56.400 0.035 0.000 0.894 4168 E CB 0.650 30.360 29.700 0.018 0.000 1.008 4168 E HN 0.611 nan 8.360 nan 0.000 0.420 4169 D N 1.722 122.148 120.400 0.043 0.000 2.123 4169 D HA -0.188 4.452 4.640 0.000 0.000 0.196 4169 D C 1.428 177.759 176.300 0.053 0.000 0.992 4169 D CA 1.347 55.375 54.000 0.048 0.000 0.833 4169 D CB -0.146 40.677 40.800 0.038 0.000 0.954 4169 D HN 0.549 nan 8.370 nan 0.000 0.455 4170 D N 0.564 120.990 120.400 0.044 0.000 2.178 4170 D HA -0.176 4.464 4.640 0.000 0.000 0.202 4170 D C 1.825 178.172 176.300 0.079 0.000 0.974 4170 D CA 0.935 54.965 54.000 0.050 0.000 0.841 4170 D CB -0.420 40.398 40.800 0.030 0.000 0.953 4170 D HN 0.107 nan 8.370 nan 0.000 0.478 4171 E N -0.253 119.989 120.200 0.070 0.000 2.152 4171 E HA -0.064 4.286 4.350 0.000 0.000 0.192 4171 E C 1.941 178.642 176.600 0.169 0.000 0.983 4171 E CA 0.273 56.739 56.400 0.109 0.000 0.818 4171 E CB -0.385 29.349 29.700 0.056 0.000 0.758 4171 E HN 0.137 nan 8.360 nan 0.000 0.467 4172 L N 1.144 122.441 121.223 0.124 0.000 2.079 4172 L HA -0.150 4.190 4.340 0.000 0.000 0.210 4172 L C 2.034 178.974 176.870 0.117 0.000 1.081 4172 L CA 1.691 56.606 54.840 0.125 0.000 0.752 4172 L CB -0.754 41.363 42.059 0.096 0.000 0.896 4172 L HN 0.171 nan 8.230 nan 0.000 0.433 4173 E N -1.465 118.798 120.200 0.105 0.000 2.106 4173 E HA -0.233 4.117 4.350 0.000 0.000 0.192 4173 E C 2.145 178.796 176.600 0.086 0.000 0.984 4173 E CA 0.924 57.371 56.400 0.079 0.000 0.806 4173 E CB -0.453 29.288 29.700 0.068 0.000 0.750 4173 E HN 0.472 nan 8.360 nan 0.000 0.458 4174 F N 1.507 121.453 119.950 -0.006 0.000 2.095 4174 F HA -0.182 4.346 4.527 0.001 0.000 0.298 4174 F C 2.075 177.841 175.800 -0.057 0.000 1.104 4174 F CA 1.273 59.253 58.000 -0.033 0.000 1.232 4174 F CB -0.235 38.743 39.000 -0.036 0.000 0.987 4174 F HN -0.080 nan 8.300 nan 0.000 0.475 4175 L N 0.285 121.507 121.223 -0.003 0.000 2.093 4175 L HA -0.199 4.141 4.340 0.000 0.000 0.208 4175 L C 2.597 179.432 176.870 -0.059 0.000 1.085 4175 L CA 1.641 56.420 54.840 -0.102 0.000 0.755 4175 L CB -0.820 41.366 42.059 0.212 0.000 0.904 4175 L HN 0.130 nan 8.230 nan 0.000 0.435 4176 K N -0.210 120.203 120.400 0.022 0.000 2.063 4176 K HA -0.226 4.094 4.320 0.000 0.000 0.208 4176 K C 2.423 178.999 176.600 -0.040 0.000 1.048 4176 K CA 1.798 58.109 56.287 0.041 0.000 0.928 4176 K CB -0.070 32.449 32.500 0.032 0.000 0.713 4176 K HN 0.138 nan 8.250 nan 0.000 0.442 4177 S N 0.535 116.154 115.700 -0.135 0.000 2.371 4177 S HA -0.122 4.348 4.470 0.000 0.000 0.224 4177 S C 1.939 176.377 174.600 -0.269 0.000 1.029 4177 S CA 0.976 59.072 58.200 -0.173 0.000 0.978 4177 S CB -0.318 62.778 63.200 -0.174 0.000 0.833 4177 S HN 0.371 nan 8.310 nan 0.000 0.466 4178 L N 0.810 121.725 121.223 -0.513 0.000 2.012 4178 L HA 0.070 4.410 4.340 0.000 0.000 0.210 4178 L C 1.739 178.360 176.870 -0.415 0.000 1.073 4178 L CA 2.022 56.487 54.840 -0.625 0.000 0.748 4178 L CB -0.878 40.548 42.059 -1.055 0.000 0.891 4178 L HN 0.477 nan 8.230 nan 0.000 0.431 4179 F N -0.290 119.582 119.950 -0.129 0.000 2.789 4179 F HA 0.086 4.613 4.527 0.000 0.000 0.300 4179 F C 0.862 176.635 175.800 -0.045 0.000 1.132 4179 F CA -0.332 57.632 58.000 -0.061 0.000 1.404 4179 F CB 0.115 39.093 39.000 -0.036 0.000 1.114 4179 F HN -0.054 nan 8.300 nan 0.000 0.584 4180 K N 0.617 121.060 120.400 0.070 0.000 3.077 4180 K HA -0.170 4.150 4.320 0.000 0.000 0.264 4180 K C -0.366 176.263 176.600 0.048 0.000 1.008 4180 K CA 0.613 56.920 56.287 0.033 0.000 0.740 4180 K CB -2.557 29.958 32.500 0.025 0.000 1.273 4180 K HN 0.305 nan 8.250 nan 0.000 0.477 4181 V N -2.857 117.097 119.914 0.068 0.000 2.863 4181 V HA 0.314 4.434 4.120 0.000 0.000 0.307 4181 V C 1.504 177.581 176.094 -0.029 0.000 1.061 4181 V CA -0.515 61.815 62.300 0.050 0.000 1.024 4181 V CB 1.621 33.498 31.823 0.091 0.000 1.049 4181 V HN 0.111 nan 8.190 nan 0.000 0.471 4182 E N 0.800 120.949 120.200 -0.086 0.000 2.299 4182 E HA 0.210 4.560 4.350 0.000 0.000 0.193 4182 E C -0.813 175.411 176.600 -0.627 0.000 0.998 4182 E CA 0.907 57.083 56.400 -0.374 0.000 0.851 4182 E CB 0.042 29.439 29.700 -0.505 0.000 0.795 4182 E HN 0.806 nan 8.360 nan 0.000 0.492 4183 Y N -1.012 119.298 120.300 0.017 0.000 2.524 4183 Y HA 0.577 5.127 4.550 0.000 0.000 0.347 4183 Y C -0.585 175.329 175.900 0.023 0.000 1.005 4183 Y CA -1.086 57.024 58.100 0.016 0.000 1.025 4183 Y CB 1.937 40.401 38.460 0.007 0.000 1.275 4183 Y HN -0.203 nan 8.280 nan 0.000 0.460 4184 I N 0.547 121.224 120.570 0.178 0.000 2.913 4184 I HA 0.899 5.069 4.170 0.000 0.000 0.302 4184 I C -0.803 175.376 176.117 0.103 0.000 1.246 4184 I CA -0.327 61.048 61.300 0.125 0.000 1.010 4184 I CB 2.464 40.529 38.000 0.109 0.000 1.259 4184 I HN 0.779 nan 8.210 nan 0.000 0.434 4185 G N 4.226 113.075 108.800 0.081 0.000 2.600 4185 G HA2 0.563 4.523 3.960 0.000 0.000 0.293 4185 G HA3 0.563 4.523 3.960 0.000 0.000 0.293 4185 G C -2.253 172.681 174.900 0.057 0.000 1.408 4185 G CA -0.783 44.355 45.100 0.063 0.000 0.782 4185 G HN 0.721 nan 8.290 nan 0.000 0.482 4186 K N -1.149 119.279 120.400 0.048 0.000 2.502 4186 K HA 0.889 5.209 4.320 0.000 0.000 0.257 4186 K C -0.267 176.348 176.600 0.025 0.000 0.938 4186 K CA -0.606 55.711 56.287 0.050 0.000 0.819 4186 K CB 2.532 35.074 32.500 0.070 0.000 1.333 4186 K HN 1.819 nan 8.250 nan 0.000 0.434 4187 G N 0.429 109.234 108.800 0.009 0.000 2.317 4187 G HA2 0.351 4.311 3.960 0.000 0.000 0.293 4187 G HA3 0.351 4.311 3.960 0.000 0.000 0.293 4187 G C -1.245 173.625 174.900 -0.050 0.000 1.287 4187 G CA -0.302 44.787 45.100 -0.018 0.000 0.850 4187 G HN 0.878 nan 8.290 nan 0.000 0.515 4188 T N -2.154 112.365 114.554 -0.058 0.000 2.938 4188 T HA 0.955 5.305 4.350 0.000 0.000 0.285 4188 T C 0.149 174.811 174.700 -0.062 0.000 1.028 4188 T CA 0.237 62.291 62.100 -0.076 0.000 1.005 4188 T CB 1.795 70.615 68.868 -0.080 0.000 1.157 4188 T HN 2.217 nan 8.240 nan 0.000 0.550 4189 A N -0.116 122.664 122.820 -0.067 0.000 2.530 4189 A HA 0.769 5.089 4.320 0.000 0.000 0.288 4189 A C 0.033 177.579 177.584 -0.063 0.000 1.172 4189 A CA -0.994 51.004 52.037 -0.066 0.000 0.733 4189 A CB 0.250 19.206 19.000 -0.074 0.000 1.320 4189 A HN 1.078 nan 8.150 nan 0.000 0.419 4190 N N 0.387 119.046 118.700 -0.069 0.000 2.727 4190 N HA -0.178 4.563 4.740 0.000 0.000 0.249 4190 N C -0.288 175.203 175.510 -0.032 0.000 1.048 4190 N CA 1.135 54.152 53.050 -0.055 0.000 0.714 4190 N CB -1.051 37.404 38.487 -0.053 0.000 0.959 4190 N HN 0.797 nan 8.380 nan 0.000 0.544 4191 K N -1.180 119.200 120.400 -0.032 0.000 3.239 4191 K HA -0.230 4.090 4.320 0.000 0.000 0.270 4191 K C 0.681 177.266 176.600 -0.025 0.000 1.049 4191 K CA 0.899 57.173 56.287 -0.021 0.000 0.769 4191 K CB -1.635 30.861 32.500 -0.007 0.000 1.305 4191 K HN 0.881 nan 8.250 nan 0.000 0.469 4192 G N -0.817 107.961 108.800 -0.037 0.000 2.179 4192 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 4192 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 4192 G C 0.094 174.959 174.900 -0.058 0.000 0.990 4192 G CA 0.114 45.188 45.100 -0.044 0.000 0.646 4192 G HN 0.422 nan 8.290 nan 0.000 0.517 4193 T N 1.933 116.454 114.554 -0.056 0.000 2.853 4193 T HA 0.403 4.753 4.350 0.000 0.000 0.298 4193 T C 1.885 176.522 174.700 -0.104 0.000 0.978 4193 T CA 0.966 63.028 62.100 -0.063 0.000 1.152 4193 T CB 1.240 70.080 68.868 -0.046 0.000 0.914 4193 T HN 0.681 nan 8.240 nan 0.000 0.539 4194 T N -0.851 113.616 114.554 -0.146 0.000 3.043 4194 T HA -0.018 4.332 4.350 0.000 0.000 0.263 4194 T C 1.291 175.880 174.700 -0.185 0.000 1.094 4194 T CA 0.040 61.956 62.100 -0.307 0.000 1.127 4194 T CB -0.038 68.483 68.868 -0.578 0.000 0.905 4194 T HN 0.510 nan 8.240 nan 0.000 0.490 4195 S N 2.883 118.550 115.700 -0.054 0.000 3.919 4195 S HA 0.338 4.808 4.470 0.000 0.000 0.245 4195 S C 1.488 176.084 174.600 -0.008 0.000 1.344 4195 S CA -0.288 57.922 58.200 0.017 0.000 0.896 4195 S CB 0.018 63.237 63.200 0.031 0.000 1.557 4195 S HN 0.476 nan 8.310 nan 0.000 0.468 4196 V N 0.150 120.056 119.914 -0.012 0.000 2.626 4196 V HA 0.066 4.186 4.120 0.000 0.000 0.252 4196 V C 2.105 178.184 176.094 -0.026 0.000 1.067 4196 V CA 1.670 63.953 62.300 -0.029 0.000 1.081 4196 V CB -1.531 30.275 31.823 -0.028 0.000 0.686 4196 V HN 0.656 nan 8.190 nan 0.000 0.468 4197 G N 0.026 108.822 108.800 -0.006 0.000 2.471 4197 G HA2 -0.037 3.923 3.960 0.000 0.000 0.219 4197 G HA3 -0.037 3.923 3.960 0.000 0.000 0.219 4197 G C 1.581 176.470 174.900 -0.018 0.000 1.125 4197 G CA 0.826 45.918 45.100 -0.013 0.000 0.775 4197 G HN 0.867 nan 8.290 nan 0.000 0.548 4198 A N -0.732 122.080 122.820 -0.014 0.000 2.119 4198 A HA 0.134 4.455 4.320 0.000 0.000 0.217 4198 A C 2.072 179.629 177.584 -0.045 0.000 1.153 4198 A CA 1.347 53.373 52.037 -0.017 0.000 0.692 4198 A CB -0.348 18.649 19.000 -0.004 0.000 0.799 4198 A HN 0.397 nan 8.150 nan 0.000 0.458 4199 C N -1.086 118.177 119.300 -0.061 0.000 3.065 4199 C HA 0.553 5.013 4.460 0.000 0.000 0.285 4199 C C 0.494 175.409 174.990 -0.126 0.000 1.257 4199 C CA -0.334 58.627 59.018 -0.095 0.000 1.691 4199 C CB -0.975 26.714 27.740 -0.084 0.000 2.089 4199 C HN 0.463 nan 8.230 nan 0.000 0.630 4200 I N 1.291 121.800 120.570 -0.103 0.000 2.722 4200 I HA 0.469 4.639 4.170 0.000 0.000 0.295 4200 I C -0.851 175.217 176.117 -0.082 0.000 1.161 4200 I CA -0.592 60.645 61.300 -0.104 0.000 1.032 4200 I CB 1.881 39.832 38.000 -0.082 0.000 1.244 4200 I HN 0.066 nan 8.210 nan 0.000 0.421 4201 I N 2.328 122.852 120.570 -0.077 0.000 2.569 4201 I HA 1.011 5.181 4.170 0.000 0.000 0.296 4201 I C -0.689 175.404 176.117 -0.040 0.000 1.028 4201 I CA -0.420 60.854 61.300 -0.043 0.000 1.082 4201 I CB 2.064 40.057 38.000 -0.012 0.000 1.264 4201 I HN 0.620 nan 8.210 nan 0.000 0.429 4202 A N 4.077 126.874 122.820 -0.037 0.000 2.594 4202 A HA 0.803 5.123 4.320 0.000 0.000 0.295 4202 A C -1.352 176.212 177.584 -0.034 0.000 1.071 4202 A CA -0.669 51.346 52.037 -0.037 0.000 0.685 4202 A CB 1.918 20.889 19.000 -0.048 0.000 1.285 4202 A HN 0.966 nan 8.150 nan 0.000 0.405 4203 N N -1.038 117.645 118.700 -0.028 0.000 3.283 4203 N HA 0.411 5.151 4.740 0.000 0.000 0.338 4203 N C 0.665 176.162 175.510 -0.021 0.000 1.517 4203 N CA 0.101 53.136 53.050 -0.025 0.000 0.733 4203 N CB 0.387 38.862 38.487 -0.019 0.000 1.797 4203 N HN 0.707 nan 8.380 nan 0.000 0.637 4204 S N -1.511 114.181 115.700 -0.013 0.000 2.555 4204 S HA 0.046 4.516 4.470 0.000 0.000 0.230 4204 S C 0.805 175.401 174.600 -0.008 0.000 0.978 4204 S CA 0.555 58.753 58.200 -0.003 0.000 0.934 4204 S CB -0.410 62.796 63.200 0.009 0.000 0.766 4204 S HN 0.564 nan 8.310 nan 0.000 0.533 4205 K N 0.329 120.722 120.400 -0.012 0.000 2.348 4205 K HA 0.408 4.728 4.320 0.000 0.000 0.194 4205 K C 0.933 177.523 176.600 -0.018 0.000 1.052 4205 K CA 0.436 56.716 56.287 -0.013 0.000 1.004 4205 K CB 0.743 33.238 32.500 -0.009 0.000 0.873 4205 K HN 0.452 nan 8.250 nan 0.000 0.523 4206 G N -0.001 108.786 108.800 -0.021 0.000 2.441 4206 G HA2 0.616 4.577 3.960 0.000 0.000 0.294 4206 G HA3 0.616 4.577 3.960 0.000 0.000 0.294 4206 G C -1.978 172.905 174.900 -0.028 0.000 1.393 4206 G CA -0.387 44.698 45.100 -0.025 0.000 0.796 4206 G HN 0.084 nan 8.290 nan 0.000 0.494 4207 A N -0.972 121.828 122.820 -0.032 0.000 2.520 4207 A HA 0.767 5.088 4.320 0.000 0.000 0.298 4207 A C -1.306 176.253 177.584 -0.042 0.000 1.051 4207 A CA -0.517 51.496 52.037 -0.040 0.000 0.690 4207 A CB 1.941 20.909 19.000 -0.053 0.000 1.281 4207 A HN 1.585 nan 8.150 nan 0.000 0.402 4208 V N 2.170 122.055 119.914 -0.048 0.000 2.357 4208 V HA 0.513 4.633 4.120 0.000 0.000 0.284 4208 V C -0.254 175.763 176.094 -0.129 0.000 1.018 4208 V CA -0.474 61.783 62.300 -0.071 0.000 0.841 4208 V CB 1.135 32.937 31.823 -0.035 0.000 0.991 4208 V HN 0.673 nan 8.190 nan 0.000 0.437 4209 V N 3.353 123.178 119.914 -0.147 0.000 2.581 4209 V HA 0.664 4.784 4.120 0.000 0.000 0.303 4209 V C 0.970 176.917 176.094 -0.244 0.000 1.041 4209 V CA -0.557 61.642 62.300 -0.169 0.000 0.907 4209 V CB 1.916 33.662 31.823 -0.128 0.000 0.994 4209 V HN 0.937 nan 8.190 nan 0.000 0.442 4210 G N 2.175 110.820 108.800 -0.258 0.000 2.414 4210 G HA2 0.320 4.280 3.960 0.000 0.000 0.236 4210 G HA3 0.320 4.280 3.960 0.000 0.000 0.236 4210 G C 1.122 175.771 174.900 -0.419 0.000 1.293 4210 G CA 0.241 45.135 45.100 -0.343 0.000 0.869 4210 G HN 1.144 nan 8.290 nan 0.000 0.556 4211 G N 0.467 108.789 108.800 -0.796 0.000 2.509 4211 G HA2 -0.122 3.838 3.960 0.000 0.000 0.218 4211 G HA3 -0.122 3.838 3.960 0.000 0.000 0.218 4211 G C 1.057 175.709 174.900 -0.415 0.000 1.124 4211 G CA 0.780 45.307 45.100 -0.955 0.000 0.776 4211 G HN 0.583 nan 8.290 nan 0.000 0.547 4212 D N 0.368 120.630 120.400 -0.229 0.000 2.349 4212 D HA 0.022 4.663 4.640 0.000 0.000 0.224 4212 D C 0.914 177.185 176.300 -0.049 0.000 1.029 4212 D CA 0.339 54.331 54.000 -0.013 0.000 0.879 4212 D CB 0.021 40.854 40.800 0.055 0.000 0.906 4212 D HN 0.084 nan 8.370 nan 0.000 0.528 4213 T N 1.303 115.797 114.554 -0.101 0.000 2.928 4213 T HA 0.137 4.487 4.350 0.000 0.000 0.305 4213 T C 0.949 175.618 174.700 -0.053 0.000 1.035 4213 T CA 0.117 62.170 62.100 -0.077 0.000 1.145 4213 T CB 0.963 69.772 68.868 -0.099 0.000 0.963 4213 T HN 0.170 nan 8.240 nan 0.000 0.545 4214 T N 0.497 115.028 114.554 -0.039 0.000 2.847 4214 T HA 0.477 4.827 4.350 0.000 0.000 0.279 4214 T C 1.806 176.489 174.700 -0.029 0.000 0.984 4214 T CA -0.410 61.674 62.100 -0.027 0.000 0.988 4214 T CB 1.082 69.938 68.868 -0.020 0.000 1.040 4214 T HN 0.499 nan 8.240 nan 0.000 0.528 4215 G N 0.899 109.686 108.800 -0.022 0.000 2.459 4215 G HA2 -0.069 3.891 3.960 0.000 0.000 0.217 4215 G HA3 -0.069 3.891 3.960 0.000 0.000 0.217 4215 G C -0.844 174.043 174.900 -0.022 0.000 1.183 4215 G CA 0.605 45.693 45.100 -0.021 0.000 0.776 4215 G HN 0.652 nan 8.290 nan 0.000 0.552 4216 P HA -0.031 nan 4.420 nan 0.000 0.216 4216 P C 1.620 178.906 177.300 -0.023 0.000 1.150 4216 P CA 1.269 64.358 63.100 -0.018 0.000 0.837 4216 P CB 0.016 31.707 31.700 -0.015 0.000 0.786 4217 E N -0.767 119.417 120.200 -0.028 0.000 2.072 4217 E HA -0.123 4.227 4.350 0.000 0.000 0.191 4217 E C 2.016 178.593 176.600 -0.038 0.000 0.985 4217 E CA 0.656 57.035 56.400 -0.034 0.000 0.801 4217 E CB -0.615 29.061 29.700 -0.041 0.000 0.750 4217 E HN 0.194 nan 8.360 nan 0.000 0.452 4218 L N 0.839 122.038 121.223 -0.040 0.000 2.046 4218 L HA -0.178 4.163 4.340 0.000 0.000 0.208 4218 L C 2.453 179.298 176.870 -0.042 0.000 1.077 4218 L CA 0.659 55.472 54.840 -0.045 0.000 0.747 4218 L CB -0.165 41.867 42.059 -0.045 0.000 0.896 4218 L HN 0.247 nan 8.230 nan 0.000 0.432 4219 L N 0.237 121.439 121.223 -0.034 0.000 2.042 4219 L HA -0.237 4.103 4.340 0.000 0.000 0.210 4219 L C 2.243 179.093 176.870 -0.034 0.000 1.076 4219 L CA 1.841 56.662 54.840 -0.033 0.000 0.749 4219 L CB -0.491 41.553 42.059 -0.024 0.000 0.893 4219 L HN 0.153 nan 8.230 nan 0.000 0.432 4220 I N -1.142 119.411 120.570 -0.028 0.000 2.315 4220 I HA -0.292 3.879 4.170 0.000 0.000 0.248 4220 I C 2.371 178.470 176.117 -0.029 0.000 1.117 4220 I CA 1.194 62.481 61.300 -0.022 0.000 1.404 4220 I CB -0.166 37.825 38.000 -0.015 0.000 1.071 4220 I HN 0.230 nan 8.210 nan 0.000 0.419 4221 I N 0.706 121.253 120.570 -0.038 0.000 2.179 4221 I HA -0.286 3.884 4.170 0.000 0.000 0.242 4221 I C 2.417 178.498 176.117 -0.061 0.000 1.088 4221 I CA 1.539 62.811 61.300 -0.046 0.000 1.357 4221 I CB -0.356 37.613 38.000 -0.053 0.000 1.051 4221 I HN 0.212 nan 8.210 nan 0.000 0.409 4222 E N 0.706 120.865 120.200 -0.068 0.000 2.058 4222 E HA -0.248 4.102 4.350 0.000 0.000 0.194 4222 E C 1.782 178.306 176.600 -0.127 0.000 0.997 4222 E CA 1.556 57.901 56.400 -0.092 0.000 0.801 4222 E CB -0.072 29.579 29.700 -0.081 0.000 0.746 4222 E HN 0.433 nan 8.360 nan 0.000 0.450 4223 D N 0.124 120.466 120.400 -0.097 0.000 2.117 4223 D HA -0.115 4.525 4.640 0.000 0.000 0.197 4223 D C 1.864 178.107 176.300 -0.094 0.000 0.987 4223 D CA 1.314 55.250 54.000 -0.106 0.000 0.829 4223 D CB -0.274 40.503 40.800 -0.038 0.000 0.961 4223 D HN 0.173 nan 8.370 nan 0.000 0.460 4224 A N 0.280 123.078 122.820 -0.036 0.000 1.969 4224 A HA -0.060 4.260 4.320 0.000 0.000 0.218 4224 A C 2.176 179.768 177.584 0.014 0.000 1.169 4224 A CA 0.832 52.881 52.037 0.019 0.000 0.635 4224 A CB -0.454 18.555 19.000 0.015 0.000 0.810 4224 A HN 0.236 nan 8.150 nan 0.000 0.445 4225 L N -1.496 119.688 121.223 -0.064 0.000 2.607 4225 L HA 0.238 4.578 4.340 0.000 0.000 0.228 4225 L C 1.517 178.296 176.870 -0.152 0.000 1.123 4225 L CA 0.437 55.239 54.840 -0.063 0.000 0.890 4225 L CB -0.083 41.937 42.059 -0.064 0.000 1.103 4225 L HN 0.549 nan 8.230 nan 0.000 0.468 4226 G N 1.004 109.554 108.800 -0.417 0.000 2.176 4226 G HA2 -0.262 3.698 3.960 0.000 0.000 0.252 4226 G HA3 -0.262 3.698 3.960 0.000 0.000 0.252 4226 G C 0.052 174.737 174.900 -0.357 0.000 1.024 4226 G CA 0.265 44.901 45.100 -0.774 0.000 0.755 4226 G HN 0.251 nan 8.290 nan 0.000 0.507 4227 L N 0.000 121.080 121.223 -0.238 0.000 2.949 4227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 4227 L CA 0.000 54.756 54.840 -0.140 0.000 0.813 4227 L CB 0.000 42.001 42.059 -0.097 0.000 0.961 4227 L HN 0.000 nan 8.230 nan 0.000 0.502