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 1sj9_1_D DATA FIRST_RESID 4004 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4004 S HA 0.000 nan 4.470 nan 0.000 0.327 4004 S C 0.000 174.609 174.600 0.014 0.000 1.055 4004 S CA 0.000 58.206 58.200 0.011 0.000 1.107 4004 S CB 0.000 63.202 63.200 0.003 0.000 0.593 4005 D N -0.601 119.805 120.400 0.010 0.000 2.812 4005 D HA 0.513 5.153 4.640 0.001 0.000 0.318 4005 D C -1.171 175.140 176.300 0.020 0.000 1.234 4005 D CA -0.137 53.873 54.000 0.017 0.000 0.989 4005 D CB 1.469 42.276 40.800 0.012 0.000 1.442 4005 D HN 0.352 nan 8.370 nan 0.000 0.537 4006 V N 2.805 122.737 119.914 0.030 0.000 2.996 4006 V HA -0.213 3.908 4.120 0.001 0.000 0.289 4006 V C 1.317 177.425 176.094 0.024 0.000 1.171 4006 V CA 0.884 63.215 62.300 0.052 0.000 1.298 4006 V CB -0.675 31.173 31.823 0.041 0.000 0.803 4006 V HN 0.566 nan 8.190 nan 0.000 0.448 4007 F N 4.943 124.859 119.950 -0.057 0.000 2.147 4007 F HA -0.224 4.304 4.527 0.001 0.000 0.301 4007 F C 1.646 177.291 175.800 -0.259 0.000 1.084 4007 F CA 2.666 60.576 58.000 -0.151 0.000 1.268 4007 F CB 0.051 38.969 39.000 -0.136 0.000 1.009 4007 F HN 0.781 nan 8.300 nan 0.000 0.486 4008 H N -1.716 117.346 119.070 -0.013 0.000 2.329 4008 H HA 0.216 4.772 4.556 0.001 0.000 0.285 4008 H C 2.167 177.498 175.328 0.004 0.000 1.062 4008 H CA 0.830 56.880 56.048 0.003 0.000 1.511 4008 H CB -0.581 29.311 29.762 0.218 0.000 1.471 4008 H HN -0.018 nan 8.280 nan 0.000 0.613 4009 L N -0.101 121.186 121.223 0.108 0.000 2.089 4009 L HA -0.170 4.170 4.340 0.001 0.000 0.213 4009 L C 1.718 178.648 176.870 0.100 0.000 1.079 4009 L CA 1.498 56.391 54.840 0.089 0.000 0.758 4009 L CB -0.657 41.393 42.059 -0.015 0.000 0.891 4009 L HN 0.791 nan 8.230 nan 0.000 0.433 4010 G N -0.810 107.967 108.800 -0.039 0.000 2.179 4010 G HA2 -0.273 3.687 3.960 0.001 0.000 0.260 4010 G HA3 -0.273 3.687 3.960 0.001 0.000 0.260 4010 G C 0.354 175.276 174.900 0.037 0.000 0.977 4010 G CA 0.296 45.343 45.100 -0.088 0.000 0.641 4010 G HN 0.230 nan 8.290 nan 0.000 0.533 4011 L N 0.419 121.671 121.223 0.048 0.000 2.540 4011 L HA 0.718 5.058 4.340 0.001 0.000 0.215 4011 L C 1.254 178.139 176.870 0.026 0.000 1.204 4011 L CA 0.312 55.177 54.840 0.042 0.000 0.841 4011 L CB 0.497 42.580 42.059 0.040 0.000 1.420 4011 L HN 0.421 nan 8.230 nan 0.000 0.519 4012 T N -4.490 110.077 114.554 0.021 0.000 2.868 4012 T HA 0.289 4.639 4.350 0.001 0.000 0.306 4012 T C 0.228 174.936 174.700 0.013 0.000 1.224 4012 T CA -1.011 61.098 62.100 0.016 0.000 1.012 4012 T CB 1.875 70.750 68.868 0.012 0.000 1.221 4012 T HN 0.381 nan 8.240 nan 0.000 0.499 4013 K N 0.639 121.046 120.400 0.012 0.000 2.063 4013 K HA -0.131 4.189 4.320 0.001 0.000 0.208 4013 K C 2.052 178.655 176.600 0.005 0.000 1.048 4013 K CA 1.709 58.002 56.287 0.009 0.000 0.928 4013 K CB -0.344 32.162 32.500 0.009 0.000 0.713 4013 K HN 0.573 nan 8.250 nan 0.000 0.442 4014 N N 0.869 119.572 118.700 0.004 0.000 2.069 4014 N HA -0.214 4.527 4.740 0.001 0.000 0.196 4014 N C 1.245 176.754 175.510 -0.001 0.000 1.024 4014 N CA 1.633 54.684 53.050 0.001 0.000 0.869 4014 N CB -0.212 38.275 38.487 -0.001 0.000 1.035 4014 N HN 0.244 nan 8.380 nan 0.000 0.434 4015 D N 1.276 121.676 120.400 -0.001 0.000 2.123 4015 D HA -0.131 4.509 4.640 0.001 0.000 0.196 4015 D C 2.060 178.361 176.300 0.001 0.000 0.992 4015 D CA 0.630 54.628 54.000 -0.003 0.000 0.833 4015 D CB -0.477 40.322 40.800 -0.001 0.000 0.954 4015 D HN 0.247 nan 8.370 nan 0.000 0.455 4016 L N -0.154 121.071 121.223 0.003 0.000 2.131 4016 L HA -0.155 4.185 4.340 0.001 0.000 0.210 4016 L C 1.107 177.975 176.870 -0.002 0.000 1.092 4016 L CA 1.071 55.911 54.840 0.001 0.000 0.759 4016 L CB -0.662 41.395 42.059 -0.003 0.000 0.903 4016 L HN 0.273 nan 8.230 nan 0.000 0.435 4017 Q N -0.655 119.144 119.800 -0.002 0.000 2.487 4017 Q HA -0.236 4.104 4.340 0.001 0.000 0.279 4017 Q C 0.785 176.782 176.000 -0.005 0.000 1.228 4017 Q CA 0.387 56.188 55.803 -0.002 0.000 0.873 4017 Q CB -1.275 27.462 28.738 -0.001 0.000 1.260 4017 Q HN 0.703 nan 8.270 nan 0.000 0.471 4018 G N -2.279 106.517 108.800 -0.007 0.000 2.148 4018 G HA2 -0.248 3.713 3.960 0.001 0.000 0.254 4018 G HA3 -0.248 3.713 3.960 0.001 0.000 0.254 4018 G C 0.247 175.137 174.900 -0.018 0.000 0.981 4018 G CA 0.322 45.416 45.100 -0.010 0.000 0.670 4018 G HN 1.343 nan 8.290 nan 0.000 0.528 4019 A N -0.658 122.148 122.820 -0.023 0.000 2.561 4019 A HA 0.516 4.837 4.320 0.001 0.000 0.234 4019 A C 1.339 178.887 177.584 -0.060 0.000 1.055 4019 A CA 1.340 53.354 52.037 -0.039 0.000 0.756 4019 A CB 0.323 19.300 19.000 -0.040 0.000 0.986 4019 A HN 0.366 nan 8.150 nan 0.000 0.505 4020 Q N 0.861 120.616 119.800 -0.075 0.000 2.431 4020 Q HA 0.279 4.619 4.340 0.001 0.000 0.244 4020 Q C 0.495 176.395 176.000 -0.167 0.000 0.880 4020 Q CA 0.385 56.131 55.803 -0.094 0.000 0.954 4020 Q CB 0.020 28.720 28.738 -0.063 0.000 1.105 4020 Q HN 0.735 nan 8.270 nan 0.000 0.558 4021 L N -0.204 120.920 121.223 -0.166 0.000 2.397 4021 L HA 0.744 5.084 4.340 0.001 0.000 0.266 4021 L C -1.295 175.410 176.870 -0.274 0.000 1.040 4021 L CA -0.653 54.053 54.840 -0.225 0.000 0.800 4021 L CB 1.707 43.686 42.059 -0.133 0.000 1.324 4021 L HN 0.022 nan 8.230 nan 0.000 0.469 4022 A N 2.107 124.755 122.820 -0.287 0.000 2.547 4022 A HA 0.456 4.776 4.320 0.001 0.000 0.300 4022 A C -1.585 175.939 177.584 -0.100 0.000 1.061 4022 A CA -0.518 51.389 52.037 -0.216 0.000 0.808 4022 A CB 0.563 19.345 19.000 -0.363 0.000 1.304 4022 A HN 0.332 nan 8.150 nan 0.000 0.393 4023 I N 3.707 124.260 120.570 -0.028 0.000 2.301 4023 I HA 0.302 4.472 4.170 0.001 0.000 0.292 4023 I C 0.430 176.577 176.117 0.050 0.000 1.046 4023 I CA -0.340 60.966 61.300 0.009 0.000 1.282 4023 I CB 1.060 39.056 38.000 -0.006 0.000 1.409 4023 I HN 0.590 nan 8.210 nan 0.000 0.484 4024 V N 7.641 127.607 119.914 0.086 0.000 2.240 4024 V HA 0.500 4.620 4.120 0.001 0.000 0.265 4024 V C -2.328 173.805 176.094 0.066 0.000 1.073 4024 V CA -1.434 60.926 62.300 0.101 0.000 0.857 4024 V CB 0.430 32.344 31.823 0.152 0.000 1.114 4024 V HN 0.468 nan 8.190 nan 0.000 0.469 4025 P HA 0.398 nan 4.420 nan 0.000 0.317 4025 P C 0.875 178.200 177.300 0.042 0.000 1.307 4025 P CA 0.226 63.346 63.100 0.032 0.000 0.749 4025 P CB 1.646 33.354 31.700 0.012 0.000 1.377 4026 G N -0.303 108.512 108.800 0.025 0.000 2.572 4026 G HA2 0.007 3.968 3.960 0.001 0.000 0.214 4026 G HA3 0.007 3.968 3.960 0.001 0.000 0.214 4026 G C 0.083 175.001 174.900 0.030 0.000 1.246 4026 G CA 0.326 45.441 45.100 0.025 0.000 0.835 4026 G HN 0.642 nan 8.290 nan 0.000 0.551 4027 D N 0.636 121.042 120.400 0.010 0.000 2.312 4027 D HA 0.277 4.917 4.640 0.001 0.000 0.248 4027 D C -1.891 174.422 176.300 0.021 0.000 1.086 4027 D CA -2.108 51.898 54.000 0.009 0.000 0.948 4027 D CB 1.720 42.512 40.800 -0.013 0.000 1.162 4027 D HN 0.150 nan 8.370 nan 0.000 0.446 4028 P HA -0.045 nan 4.420 nan 0.000 0.239 4028 P C 1.000 178.313 177.300 0.021 0.000 1.188 4028 P CA 0.320 63.453 63.100 0.055 0.000 0.794 4028 P CB 0.495 32.250 31.700 0.091 0.000 0.937 4029 E N 1.125 121.328 120.200 0.004 0.000 2.267 4029 E HA -0.152 4.199 4.350 0.001 0.000 0.197 4029 E C 1.206 177.784 176.600 -0.037 0.000 0.998 4029 E CA 0.972 57.365 56.400 -0.011 0.000 0.830 4029 E CB 0.009 29.700 29.700 -0.016 0.000 0.751 4029 E HN 0.224 nan 8.360 nan 0.000 0.491 4030 R N -1.327 119.146 120.500 -0.046 0.000 2.572 4030 R HA 0.183 4.523 4.340 0.001 0.000 0.370 4030 R C 1.667 177.908 176.300 -0.098 0.000 1.005 4030 R CA -0.105 55.951 56.100 -0.072 0.000 1.146 4030 R CB 0.778 31.045 30.300 -0.054 0.000 1.390 4030 R HN -0.083 nan 8.270 nan 0.000 0.553 4031 V N 1.675 121.532 119.914 -0.095 0.000 2.379 4031 V HA -0.239 3.881 4.120 0.001 0.000 0.245 4031 V C 2.297 178.206 176.094 -0.310 0.000 1.044 4031 V CA 2.352 64.582 62.300 -0.116 0.000 1.036 4031 V CB -0.100 31.716 31.823 -0.012 0.000 0.664 4031 V HN 0.461 nan 8.190 nan 0.000 0.453 4032 E N 0.328 120.229 120.200 -0.499 0.000 2.106 4032 E HA -0.261 4.090 4.350 0.001 0.000 0.192 4032 E C 2.058 178.314 176.600 -0.573 0.000 0.984 4032 E CA 1.294 57.107 56.400 -0.978 0.000 0.806 4032 E CB -0.401 28.634 29.700 -1.108 0.000 0.750 4032 E HN 0.494 nan 8.360 nan 0.000 0.458 4033 K N -0.107 120.094 120.400 -0.333 0.000 2.218 4033 K HA -0.164 4.157 4.320 0.001 0.000 0.205 4033 K C 1.781 178.270 176.600 -0.185 0.000 1.046 4033 K CA 1.340 57.497 56.287 -0.216 0.000 0.933 4033 K CB -0.105 32.311 32.500 -0.140 0.000 0.728 4033 K HN 0.198 nan 8.250 nan 0.000 0.454 4034 I N 0.456 120.909 120.570 -0.196 0.000 2.270 4034 I HA -0.141 4.029 4.170 0.001 0.000 0.239 4034 I C 2.271 178.296 176.117 -0.154 0.000 1.080 4034 I CA 1.014 62.232 61.300 -0.136 0.000 1.383 4034 I CB -0.645 37.295 38.000 -0.101 0.000 1.097 4034 I HN 0.050 nan 8.210 nan 0.000 0.420 4035 A N 0.738 123.420 122.820 -0.231 0.000 1.869 4035 A HA -0.324 3.996 4.320 0.001 0.000 0.218 4035 A C 2.543 180.028 177.584 -0.165 0.000 1.203 4035 A CA 2.863 54.783 52.037 -0.196 0.000 0.638 4035 A CB -1.493 17.279 19.000 -0.380 0.000 0.831 4035 A HN 0.445 nan 8.150 nan 0.000 0.450 4036 A N -0.423 122.237 122.820 -0.267 0.000 1.929 4036 A HA -0.222 4.099 4.320 0.001 0.000 0.221 4036 A C 1.978 179.511 177.584 -0.086 0.000 1.211 4036 A CA 1.935 53.871 52.037 -0.169 0.000 0.657 4036 A CB -0.869 18.016 19.000 -0.190 0.000 0.827 4036 A HN 0.577 nan 8.150 nan 0.000 0.462 4037 L N -1.386 119.786 121.223 -0.085 0.000 2.633 4037 L HA -0.001 4.339 4.340 0.001 0.000 0.235 4037 L C 1.032 177.882 176.870 -0.033 0.000 1.163 4037 L CA 0.098 54.908 54.840 -0.050 0.000 0.859 4037 L CB -0.721 41.309 42.059 -0.048 0.000 0.973 4037 L HN 0.512 nan 8.230 nan 0.000 0.451 4038 M N -1.467 118.115 119.600 -0.030 0.000 2.840 4038 M HA 0.345 4.825 4.480 0.001 0.000 0.283 4038 M C -0.841 175.463 176.300 0.007 0.000 1.136 4038 M CA -0.796 54.498 55.300 -0.009 0.000 0.857 4038 M CB 1.094 33.692 32.600 -0.004 0.000 1.644 4038 M HN -0.229 nan 8.290 nan 0.000 0.520 4039 D N 1.083 121.493 120.400 0.017 0.000 2.192 4039 D HA 0.285 4.925 4.640 0.001 0.000 0.246 4039 D C -0.488 175.837 176.300 0.042 0.000 1.042 4039 D CA -0.033 53.981 54.000 0.024 0.000 0.847 4039 D CB 1.061 41.870 40.800 0.015 0.000 1.186 4039 D HN 0.337 nan 8.370 nan 0.000 0.461 4040 K N 0.020 120.450 120.400 0.049 0.000 3.096 4040 K HA -0.128 4.193 4.320 0.001 0.000 0.266 4040 K C -2.447 174.215 176.600 0.104 0.000 1.043 4040 K CA 0.092 56.416 56.287 0.062 0.000 0.758 4040 K CB -1.972 30.553 32.500 0.041 0.000 1.260 4040 K HN 0.405 nan 8.250 nan 0.000 0.481 4041 P HA 0.034 nan 4.420 nan 0.000 0.263 4041 P C -0.444 177.053 177.300 0.328 0.000 1.195 4041 P CA -0.003 63.287 63.100 0.318 0.000 0.762 4041 P CB 0.677 32.575 31.700 0.330 0.000 0.799 4042 V N 4.371 124.430 119.914 0.240 0.000 2.532 4042 V HA 0.188 4.308 4.120 0.001 0.000 0.294 4042 V C 0.193 176.042 176.094 -0.407 0.000 1.036 4042 V CA -0.923 61.324 62.300 -0.088 0.000 0.876 4042 V CB 1.752 33.544 31.823 -0.052 0.000 1.012 4042 V HN 0.445 nan 8.190 nan 0.000 0.432 4043 K N 4.252 124.035 120.400 -1.027 0.000 2.472 4043 K HA 0.212 4.533 4.320 0.001 0.000 0.280 4043 K C 0.083 176.369 176.600 -0.524 0.000 1.028 4043 K CA 0.221 55.772 56.287 -1.227 0.000 1.045 4043 K CB 0.652 32.416 32.500 -1.227 0.000 0.902 4043 K HN 0.643 nan 8.250 nan 0.000 0.478 4044 L N 2.583 123.596 121.223 -0.351 0.000 2.296 4044 L HA 0.244 4.585 4.340 0.001 0.000 0.193 4044 L C 0.813 177.609 176.870 -0.123 0.000 1.123 4044 L CA 0.280 55.022 54.840 -0.164 0.000 0.805 4044 L CB -0.103 41.916 42.059 -0.068 0.000 1.004 4044 L HN 0.675 nan 8.230 nan 0.000 0.478 4045 A N -1.089 121.687 122.820 -0.074 0.000 2.527 4045 A HA 0.700 5.020 4.320 0.001 0.000 0.293 4045 A C -0.830 176.741 177.584 -0.023 0.000 1.117 4045 A CA -0.298 51.723 52.037 -0.026 0.000 0.723 4045 A CB 1.958 21.029 19.000 0.119 0.000 1.313 4045 A HN -0.008 nan 8.150 nan 0.000 0.411 4046 S N -0.513 115.127 115.700 -0.100 0.000 2.325 4046 S HA 0.373 4.843 4.470 0.001 0.000 0.228 4046 S C -0.597 173.873 174.600 -0.217 0.000 0.942 4046 S CA -0.581 57.581 58.200 -0.063 0.000 1.070 4046 S CB -0.137 63.023 63.200 -0.068 0.000 1.232 4046 S HN 0.754 nan 8.310 nan 0.000 0.405 4047 H N 2.968 122.075 119.070 0.062 0.000 2.956 4047 H HA 0.368 4.925 4.556 0.001 0.000 0.270 4047 H C 1.669 176.980 175.328 -0.027 0.000 1.318 4047 H CA 0.187 56.249 56.048 0.022 0.000 1.872 4047 H CB -0.031 29.760 29.762 0.048 0.000 1.522 4047 H HN 0.401 nan 8.280 nan 0.000 0.580 4048 R N 0.452 120.998 120.500 0.076 0.000 2.056 4048 R HA -0.053 4.288 4.340 0.001 0.000 0.220 4048 R C 1.021 177.230 176.300 -0.150 0.000 1.187 4048 R CA 1.423 57.462 56.100 -0.102 0.000 0.932 4048 R CB 0.128 30.279 30.300 -0.248 0.000 0.821 4048 R HN 0.219 nan 8.270 nan 0.000 0.449 4049 E N -1.255 118.760 120.200 -0.307 0.000 2.846 4049 E HA 0.222 4.573 4.350 0.001 0.000 0.211 4049 E C -1.196 175.373 176.600 -0.052 0.000 0.975 4049 E CA -0.133 56.155 56.400 -0.186 0.000 1.211 4049 E CB 0.423 29.986 29.700 -0.228 0.000 1.052 4049 E HN 0.111 nan 8.360 nan 0.000 0.487 4050 F N 1.016 121.018 119.950 0.087 0.000 2.329 4050 F HA 0.343 4.870 4.527 0.000 0.000 0.362 4050 F C 0.023 175.890 175.800 0.111 0.000 1.113 4050 F CA -0.555 57.506 58.000 0.102 0.000 1.212 4050 F CB 1.210 40.283 39.000 0.122 0.000 1.509 4050 F HN -0.238 nan 8.300 nan 0.000 0.546 4051 T N 1.531 116.253 114.554 0.279 0.000 2.821 4051 T HA 0.262 4.612 4.350 0.001 0.000 0.307 4051 T C -0.159 174.690 174.700 0.248 0.000 1.034 4051 T CA -0.673 61.555 62.100 0.214 0.000 0.953 4051 T CB 0.921 69.901 68.868 0.187 0.000 0.968 4051 T HN 0.489 nan 8.240 nan 0.000 0.462 4052 S N 2.334 118.161 115.700 0.212 0.000 2.578 4052 S HA 0.786 5.257 4.470 0.001 0.000 0.301 4052 S C -0.774 173.962 174.600 0.227 0.000 1.091 4052 S CA -0.841 57.496 58.200 0.228 0.000 1.032 4052 S CB 1.625 64.912 63.200 0.146 0.000 1.064 4052 S HN 0.639 nan 8.310 nan 0.000 0.508 4053 W N 1.213 122.525 121.300 0.021 0.000 3.060 4053 W HA 0.717 5.377 4.660 0.000 0.000 0.637 4053 W C 0.448 176.969 176.519 0.004 0.000 2.147 4053 W CA -0.447 56.904 57.345 0.010 0.000 0.947 4053 W CB 0.309 29.772 29.460 0.006 0.000 3.135 4053 W HN 0.819 nan 8.180 nan 0.000 0.663 4054 R N 0.026 120.718 120.500 0.319 0.000 6.002 4054 R HA 0.426 4.767 4.340 0.001 0.000 0.245 4054 R C -1.240 175.156 176.300 0.160 0.000 0.923 4054 R CA 0.548 56.743 56.100 0.158 0.000 1.578 4054 R CB 0.114 30.460 30.300 0.076 0.000 1.179 4054 R HN 0.597 nan 8.270 nan 0.000 0.755 4055 A N 3.258 126.141 122.820 0.104 0.000 3.659 4055 A HA 0.843 5.164 4.320 0.001 0.000 0.176 4055 A C -1.079 176.531 177.584 0.043 0.000 0.815 4055 A CA -0.314 51.773 52.037 0.083 0.000 1.012 4055 A CB 1.126 20.168 19.000 0.070 0.000 1.677 4055 A HN 0.597 nan 8.150 nan 0.000 0.746 4056 E N -1.049 119.167 120.200 0.027 0.000 2.401 4056 E HA 0.482 4.833 4.350 0.001 0.000 0.280 4056 E C -2.321 174.281 176.600 0.003 0.000 1.039 4056 E CA -0.655 55.752 56.400 0.012 0.000 0.814 4056 E CB 2.240 31.948 29.700 0.013 0.000 1.275 4056 E HN 0.294 nan 8.360 nan 0.000 0.448 4057 L N 2.643 123.864 121.223 -0.004 0.000 2.596 4057 L HA 0.234 4.574 4.340 0.001 0.000 0.265 4057 L C -1.371 175.494 176.870 -0.009 0.000 0.962 4057 L CA -0.127 54.708 54.840 -0.008 0.000 0.891 4057 L CB 1.064 43.114 42.059 -0.015 0.000 1.248 4057 L HN 0.693 nan 8.230 nan 0.000 0.410 4058 D N 3.531 123.926 120.400 -0.007 0.000 2.689 4058 D HA -0.132 4.508 4.640 0.001 0.000 0.237 4058 D C 1.261 177.558 176.300 -0.006 0.000 1.148 4058 D CA 1.659 55.654 54.000 -0.007 0.000 0.656 4058 D CB -0.849 39.945 40.800 -0.010 0.000 1.050 4058 D HN 1.112 nan 8.370 nan 0.000 0.426 4059 G N -1.667 107.131 108.800 -0.004 0.000 2.189 4059 G HA2 -0.381 3.580 3.960 0.001 0.000 0.267 4059 G HA3 -0.381 3.580 3.960 0.001 0.000 0.267 4059 G C 0.525 175.423 174.900 -0.004 0.000 0.975 4059 G CA 0.753 45.851 45.100 -0.003 0.000 0.644 4059 G HN 0.393 nan 8.290 nan 0.000 0.537 4060 K N 0.083 120.479 120.400 -0.006 0.000 2.168 4060 K HA 0.836 5.156 4.320 0.001 0.000 0.239 4060 K C 0.231 176.826 176.600 -0.008 0.000 0.999 4060 K CA 0.014 56.295 56.287 -0.010 0.000 0.900 4060 K CB 1.635 34.126 32.500 -0.016 0.000 1.111 4060 K HN 0.658 nan 8.250 nan 0.000 0.452 4061 A N 1.043 123.856 122.820 -0.012 0.000 2.304 4061 A HA 0.600 4.921 4.320 0.001 0.000 0.323 4061 A C -0.620 176.952 177.584 -0.020 0.000 1.195 4061 A CA -0.626 51.406 52.037 -0.008 0.000 0.826 4061 A CB 0.610 19.606 19.000 -0.006 0.000 1.184 4061 A HN 0.291 nan 8.150 nan 0.000 0.496 4062 V N 2.948 122.856 119.914 -0.011 0.000 2.864 4062 V HA 0.587 4.708 4.120 0.001 0.000 0.314 4062 V C -0.434 175.659 176.094 -0.003 0.000 1.073 4062 V CA -0.754 61.531 62.300 -0.025 0.000 0.956 4062 V CB 1.780 33.590 31.823 -0.022 0.000 1.023 4062 V HN 0.725 nan 8.190 nan 0.000 0.435 4063 I N 2.462 123.020 120.570 -0.020 0.000 2.569 4063 I HA 0.499 4.669 4.170 0.001 0.000 0.296 4063 I C -0.523 175.612 176.117 0.030 0.000 1.028 4063 I CA -0.664 60.646 61.300 0.018 0.000 1.082 4063 I CB 2.205 40.202 38.000 -0.005 0.000 1.264 4063 I HN 0.369 nan 8.210 nan 0.000 0.429 4064 V N 4.438 124.405 119.914 0.089 0.000 2.315 4064 V HA 0.241 4.362 4.120 0.001 0.000 0.265 4064 V C -0.086 176.088 176.094 0.133 0.000 1.019 4064 V CA -0.515 61.836 62.300 0.084 0.000 0.824 4064 V CB 1.329 33.184 31.823 0.053 0.000 1.072 4064 V HN 0.842 nan 8.190 nan 0.000 0.448 4065 C N 4.032 123.402 119.300 0.118 0.000 2.366 4065 C HA 0.791 5.251 4.460 0.001 0.000 0.345 4065 C C 1.154 176.227 174.990 0.139 0.000 1.209 4065 C CA -0.070 59.035 59.018 0.144 0.000 2.050 4065 C CB 1.251 29.062 27.740 0.119 0.000 2.359 4065 C HN 0.925 nan 8.230 nan 0.000 0.527 4066 S N 2.603 118.407 115.700 0.172 0.000 2.632 4066 S HA 0.417 4.887 4.470 0.001 0.000 0.271 4066 S C 0.817 175.548 174.600 0.218 0.000 1.260 4066 S CA 0.191 58.488 58.200 0.161 0.000 1.010 4066 S CB 1.418 64.707 63.200 0.149 0.000 0.965 4066 S HN 0.944 nan 8.310 nan 0.000 0.534 4067 T N -1.890 112.771 114.554 0.179 0.000 3.042 4067 T HA 0.562 4.912 4.350 0.001 0.000 0.245 4067 T C 1.165 176.028 174.700 0.271 0.000 1.029 4067 T CA 0.604 62.828 62.100 0.207 0.000 1.120 4067 T CB -0.775 68.152 68.868 0.099 0.000 0.917 4067 T HN 1.908 nan 8.240 nan 0.000 0.467 4068 G N 1.080 109.962 108.800 0.138 0.000 2.384 4068 G HA2 0.067 4.027 3.960 0.001 0.000 0.204 4068 G HA3 0.067 4.027 3.960 0.001 0.000 0.204 4068 G C -1.242 173.672 174.900 0.022 0.000 1.237 4068 G CA -0.508 44.625 45.100 0.054 0.000 1.060 4068 G HN 0.563 nan 8.290 nan 0.000 0.514 4069 I N 1.948 122.515 120.570 -0.005 0.000 2.412 4069 I HA 0.578 4.748 4.170 0.001 0.000 0.296 4069 I C 0.999 177.117 176.117 0.002 0.000 0.987 4069 I CA 0.307 61.599 61.300 -0.013 0.000 1.180 4069 I CB 1.202 39.176 38.000 -0.044 0.000 1.340 4069 I HN 2.164 nan 8.210 nan 0.000 0.455 4070 G N 3.631 112.435 108.800 0.008 0.000 2.785 4070 G HA2 -0.168 3.792 3.960 0.001 0.000 0.685 4070 G HA3 -0.168 3.792 3.960 0.001 0.000 0.685 4070 G C 0.734 175.642 174.900 0.014 0.000 1.480 4070 G CA -0.300 44.808 45.100 0.013 0.000 0.915 4070 G HN 1.023 nan 8.290 nan 0.000 0.576 4071 G N 0.447 109.254 108.800 0.011 0.000 2.442 4071 G HA2 0.021 3.981 3.960 0.001 0.000 0.219 4071 G HA3 0.021 3.981 3.960 0.001 0.000 0.219 4071 G C 0.142 175.045 174.900 0.005 0.000 1.141 4071 G CA 1.995 47.099 45.100 0.006 0.000 0.763 4071 G HN 0.705 nan 8.290 nan 0.000 0.554 4072 P HA -0.115 nan 4.420 nan 0.000 0.216 4072 P C 2.286 179.595 177.300 0.015 0.000 1.153 4072 P CA 1.767 64.855 63.100 -0.021 0.000 0.858 4072 P CB -0.030 31.651 31.700 -0.031 0.000 0.789 4073 S N -1.528 114.201 115.700 0.049 0.000 2.338 4073 S HA -0.136 4.335 4.470 0.001 0.000 0.218 4073 S C 1.920 176.618 174.600 0.164 0.000 1.032 4073 S CA 2.179 60.465 58.200 0.143 0.000 0.999 4073 S CB -1.459 61.810 63.200 0.115 0.000 0.905 4073 S HN 0.121 nan 8.310 nan 0.000 0.439 4074 T N 2.133 116.735 114.554 0.080 0.000 2.665 4074 T HA -0.125 4.225 4.350 0.001 0.000 0.268 4074 T C 2.034 176.684 174.700 -0.082 0.000 1.035 4074 T CA 1.792 63.898 62.100 0.009 0.000 1.151 4074 T CB -0.960 67.894 68.868 -0.023 0.000 0.862 4074 T HN 0.487 nan 8.240 nan 0.000 0.438 4075 S N 1.271 116.931 115.700 -0.066 0.000 2.428 4075 S HA -0.137 4.334 4.470 0.001 0.000 0.240 4075 S C 1.931 176.474 174.600 -0.095 0.000 1.036 4075 S CA 1.142 59.301 58.200 -0.070 0.000 1.009 4075 S CB -0.620 62.622 63.200 0.070 0.000 0.803 4075 S HN 0.482 nan 8.310 nan 0.000 0.486 4076 I N 1.284 121.776 120.570 -0.131 0.000 2.188 4076 I HA -0.105 4.065 4.170 0.001 0.000 0.237 4076 I C 2.821 178.724 176.117 -0.357 0.000 1.073 4076 I CA 0.922 62.074 61.300 -0.248 0.000 1.359 4076 I CB -0.806 36.997 38.000 -0.328 0.000 1.083 4076 I HN 0.286 nan 8.210 nan 0.000 0.412 4077 A N 0.959 123.478 122.820 -0.501 0.000 1.859 4077 A HA -0.197 4.123 4.320 0.001 0.000 0.217 4077 A C 2.253 179.724 177.584 -0.189 0.000 1.198 4077 A CA 2.185 53.979 52.037 -0.405 0.000 0.629 4077 A CB -1.254 17.584 19.000 -0.269 0.000 0.830 4077 A HN 0.278 nan 8.150 nan 0.000 0.446 4078 V N -0.109 119.658 119.914 -0.245 0.000 3.330 4078 V HA -0.140 3.980 4.120 0.001 0.000 0.273 4078 V C 2.124 177.991 176.094 -0.378 0.000 1.179 4078 V CA 2.238 64.254 62.300 -0.473 0.000 1.174 4078 V CB -0.765 30.664 31.823 -0.657 0.000 0.794 4078 V HN 0.726 nan 8.190 nan 0.000 0.527 4079 E N -0.469 119.616 120.200 -0.191 0.000 2.367 4079 E HA 0.018 4.368 4.350 0.001 0.000 0.204 4079 E C 2.088 178.675 176.600 -0.022 0.000 0.840 4079 E CA 0.229 56.574 56.400 -0.092 0.000 1.051 4079 E CB 0.138 29.810 29.700 -0.046 0.000 1.051 4079 E HN 0.430 nan 8.360 nan 0.000 0.509 4080 E N 0.606 120.778 120.200 -0.047 0.000 2.106 4080 E HA -0.136 4.215 4.350 0.001 0.000 0.192 4080 E C 1.901 178.517 176.600 0.027 0.000 0.984 4080 E CA 0.542 56.937 56.400 -0.008 0.000 0.806 4080 E CB -0.162 29.505 29.700 -0.056 0.000 0.750 4080 E HN 0.205 nan 8.360 nan 0.000 0.458 4081 L N 1.375 122.628 121.223 0.050 0.000 1.961 4081 L HA -0.092 4.249 4.340 0.001 0.000 0.210 4081 L C 2.386 179.372 176.870 0.193 0.000 1.072 4081 L CA 2.109 57.037 54.840 0.147 0.000 0.749 4081 L CB -1.217 41.032 42.059 0.318 0.000 0.889 4081 L HN 0.075 nan 8.230 nan 0.000 0.432 4082 A N -1.401 121.608 122.820 0.315 0.000 2.042 4082 A HA -0.310 4.010 4.320 0.001 0.000 0.222 4082 A C 2.127 179.788 177.584 0.127 0.000 1.167 4082 A CA 2.076 54.282 52.037 0.283 0.000 0.649 4082 A CB -0.614 18.520 19.000 0.222 0.000 0.809 4082 A HN 0.709 nan 8.150 nan 0.000 0.457 4083 Q N -1.378 118.474 119.800 0.088 0.000 2.230 4083 Q HA 0.003 4.344 4.340 0.001 0.000 0.202 4083 Q C 1.329 177.357 176.000 0.047 0.000 0.963 4083 Q CA 0.672 56.510 55.803 0.058 0.000 0.866 4083 Q CB -0.133 28.634 28.738 0.048 0.000 0.931 4083 Q HN 0.490 nan 8.270 nan 0.000 0.452 4084 L N -1.067 120.185 121.223 0.048 0.000 2.552 4084 L HA 0.053 4.393 4.340 0.001 0.000 0.227 4084 L C 1.423 178.304 176.870 0.020 0.000 1.146 4084 L CA 1.762 56.621 54.840 0.031 0.000 0.858 4084 L CB -0.282 41.795 42.059 0.029 0.000 0.969 4084 L HN 0.403 nan 8.230 nan 0.000 0.451 4085 G N -1.593 107.222 108.800 0.025 0.000 3.033 4085 G HA2 -0.175 3.786 3.960 0.001 0.000 0.196 4085 G HA3 -0.175 3.786 3.960 0.001 0.000 0.196 4085 G C 0.485 175.379 174.900 -0.011 0.000 1.078 4085 G CA -0.225 44.880 45.100 0.008 0.000 0.805 4085 G HN 0.129 nan 8.290 nan 0.000 0.472 4086 I N 2.157 122.696 120.570 -0.052 0.000 2.906 4086 I HA 0.040 4.210 4.170 0.001 0.000 0.302 4086 I C 1.531 177.574 176.117 -0.123 0.000 1.220 4086 I CA 0.598 61.790 61.300 -0.181 0.000 1.441 4086 I CB 0.505 38.268 38.000 -0.395 0.000 1.336 4086 I HN 0.213 nan 8.210 nan 0.000 0.565 4087 R N 3.218 123.628 120.500 -0.151 0.000 2.531 4087 R HA 0.218 4.558 4.340 0.001 0.000 0.316 4087 R C -0.350 175.947 176.300 -0.004 0.000 0.955 4087 R CA 0.119 56.226 56.100 0.011 0.000 1.120 4087 R CB 0.670 30.983 30.300 0.023 0.000 1.361 4087 R HN 0.518 nan 8.270 nan 0.000 0.534 4088 T N 1.179 115.586 114.554 -0.244 0.000 2.824 4088 T HA 0.581 4.931 4.350 0.001 0.000 0.282 4088 T C -0.983 173.466 174.700 -0.419 0.000 0.993 4088 T CA -0.220 61.782 62.100 -0.163 0.000 0.967 4088 T CB 1.161 69.959 68.868 -0.116 0.000 0.960 4088 T HN -0.129 nan 8.240 nan 0.000 0.441 4089 F N 3.239 123.178 119.950 -0.018 0.000 2.610 4089 F HA 0.463 4.991 4.527 0.001 0.000 0.355 4089 F C -0.229 175.560 175.800 -0.019 0.000 1.140 4089 F CA -0.991 56.996 58.000 -0.022 0.000 1.037 4089 F CB 0.990 39.968 39.000 -0.036 0.000 1.287 4089 F HN 0.214 nan 8.300 nan 0.000 0.457 4090 L N 3.747 125.021 121.223 0.085 0.000 2.307 4090 L HA 0.614 4.954 4.340 0.001 0.000 0.282 4090 L C 0.024 176.932 176.870 0.064 0.000 1.051 4090 L CA -0.794 54.079 54.840 0.055 0.000 0.804 4090 L CB 1.821 43.887 42.059 0.011 0.000 1.197 4090 L HN 0.557 nan 8.230 nan 0.000 0.431 4091 R N 4.223 124.754 120.500 0.052 0.000 2.393 4091 R HA 0.530 4.871 4.340 0.001 0.000 0.315 4091 R C -1.250 175.063 176.300 0.022 0.000 0.952 4091 R CA -0.542 55.583 56.100 0.042 0.000 0.842 4091 R CB 1.837 32.160 30.300 0.039 0.000 1.163 4091 R HN 0.630 nan 8.270 nan 0.000 0.450 4092 I N 3.273 123.852 120.570 0.015 0.000 2.493 4092 I HA 0.741 4.912 4.170 0.001 0.000 0.298 4092 I C -0.913 175.205 176.117 0.002 0.000 0.998 4092 I CA -0.078 61.224 61.300 0.005 0.000 1.137 4092 I CB 1.854 39.852 38.000 -0.003 0.000 1.310 4092 I HN 0.850 nan 8.210 nan 0.000 0.445 4093 G N 4.357 113.155 108.800 -0.003 0.000 2.473 4093 G HA2 0.358 4.319 3.960 0.001 0.000 0.298 4093 G HA3 0.358 4.319 3.960 0.001 0.000 0.298 4093 G C -0.813 174.081 174.900 -0.011 0.000 1.575 4093 G CA -0.300 44.796 45.100 -0.006 0.000 0.846 4093 G HN 0.809 nan 8.290 nan 0.000 0.585 4094 T N -1.445 113.100 114.554 -0.015 0.000 2.828 4094 T HA 0.780 5.130 4.350 0.001 0.000 0.290 4094 T C 0.361 175.053 174.700 -0.013 0.000 1.019 4094 T CA 0.276 62.365 62.100 -0.019 0.000 1.031 4094 T CB 2.070 70.924 68.868 -0.023 0.000 1.001 4094 T HN 1.174 nan 8.240 nan 0.000 0.531 4095 T N -1.192 113.350 114.554 -0.019 0.000 2.665 4095 T HA 0.648 4.998 4.350 0.001 0.000 0.303 4095 T C -0.362 174.324 174.700 -0.024 0.000 1.334 4095 T CA -0.142 61.950 62.100 -0.014 0.000 1.011 4095 T CB 1.055 69.909 68.868 -0.023 0.000 1.573 4095 T HN 1.151 nan 8.240 nan 0.000 0.492 4096 G N -0.064 108.724 108.800 -0.020 0.000 2.667 4096 G HA2 0.802 4.762 3.960 0.001 0.000 0.310 4096 G HA3 0.802 4.762 3.960 0.001 0.000 0.310 4096 G C -1.153 173.705 174.900 -0.070 0.000 1.259 4096 G CA -0.246 44.837 45.100 -0.029 0.000 1.019 4096 G HN 1.003 nan 8.290 nan 0.000 0.496 4097 A N -0.537 122.235 122.820 -0.079 0.000 2.414 4097 A HA 0.634 4.954 4.320 0.001 0.000 0.306 4097 A C 0.223 177.739 177.584 -0.114 0.000 1.054 4097 A CA -0.544 51.419 52.037 -0.124 0.000 0.724 4097 A CB 1.250 20.164 19.000 -0.144 0.000 1.267 4097 A HN 0.430 nan 8.150 nan 0.000 0.418 4098 I N 0.041 120.518 120.570 -0.154 0.000 3.708 4098 I HA 0.067 4.238 4.170 0.001 0.000 0.302 4098 I C 0.407 176.476 176.117 -0.080 0.000 1.255 4098 I CA 0.713 61.947 61.300 -0.110 0.000 1.362 4098 I CB -0.795 37.111 38.000 -0.158 0.000 1.100 4098 I HN 0.500 nan 8.210 nan 0.000 0.434 4099 Q N 1.913 121.630 119.800 -0.138 0.000 2.274 4099 Q HA 0.234 4.575 4.340 0.001 0.000 0.256 4099 Q C -1.597 174.291 176.000 -0.186 0.000 0.927 4099 Q CA -1.703 53.989 55.803 -0.184 0.000 0.939 4099 Q CB 1.509 30.012 28.738 -0.390 0.000 1.201 4099 Q HN 0.026 nan 8.270 nan 0.000 0.426 4100 P HA -0.158 nan 4.420 nan 0.000 0.219 4100 P C 0.649 177.973 177.300 0.041 0.000 1.146 4100 P CA 1.354 64.464 63.100 0.016 0.000 0.808 4100 P CB 0.127 31.874 31.700 0.079 0.000 0.779 4101 H N -2.161 116.934 119.070 0.042 0.000 2.536 4101 H HA 0.237 4.793 4.556 0.000 0.000 0.276 4101 H C 0.338 175.728 175.328 0.103 0.000 1.019 4101 H CA -0.133 55.955 56.048 0.066 0.000 1.159 4101 H CB -0.505 29.300 29.762 0.071 0.000 1.373 4101 H HN 0.160 nan 8.280 nan 0.000 0.584 4102 I N 1.991 122.473 120.570 -0.147 0.000 2.377 4102 I HA 0.183 4.353 4.170 0.001 0.000 0.293 4102 I C -0.382 175.660 176.117 -0.125 0.000 0.987 4102 I CA -0.665 60.528 61.300 -0.178 0.000 1.185 4102 I CB 1.651 39.434 38.000 -0.363 0.000 1.341 4102 I HN 0.103 nan 8.210 nan 0.000 0.455 4103 N N 2.560 121.198 118.700 -0.103 0.000 2.530 4103 N HA 0.271 5.011 4.740 0.001 0.000 0.283 4103 N C 1.038 176.501 175.510 -0.079 0.000 1.238 4103 N CA -0.803 52.211 53.050 -0.060 0.000 0.971 4103 N CB 1.687 40.168 38.487 -0.010 0.000 1.195 4103 N HN 0.488 nan 8.380 nan 0.000 0.583 4104 V N -2.285 117.601 119.914 -0.048 0.000 2.809 4104 V HA 0.122 4.242 4.120 0.001 0.000 0.256 4104 V C 1.517 177.589 176.094 -0.037 0.000 1.080 4104 V CA 1.812 64.084 62.300 -0.046 0.000 1.102 4104 V CB -1.088 30.716 31.823 -0.033 0.000 0.705 4104 V HN 0.756 nan 8.190 nan 0.000 0.475 4105 G N 0.179 108.969 108.800 -0.016 0.000 2.551 4105 G HA2 -0.010 3.950 3.960 0.001 0.000 0.216 4105 G HA3 -0.010 3.950 3.960 0.001 0.000 0.216 4105 G C 0.170 175.079 174.900 0.016 0.000 1.137 4105 G CA 0.292 45.401 45.100 0.016 0.000 0.798 4105 G HN 0.611 nan 8.290 nan 0.000 0.536 4106 D N -0.125 120.257 120.400 -0.030 0.000 2.390 4106 D HA 0.341 4.982 4.640 0.001 0.000 0.236 4106 D C 0.042 176.308 176.300 -0.058 0.000 1.189 4106 D CA 0.148 54.113 54.000 -0.057 0.000 0.887 4106 D CB 1.619 42.265 40.800 -0.258 0.000 1.198 4106 D HN -0.023 nan 8.370 nan 0.000 0.444 4107 V N 1.337 121.244 119.914 -0.012 0.000 2.604 4107 V HA 0.350 4.470 4.120 0.001 0.000 0.305 4107 V C -0.647 175.453 176.094 0.010 0.000 1.043 4107 V CA -0.925 61.375 62.300 -0.000 0.000 0.888 4107 V CB 1.591 33.434 31.823 0.032 0.000 0.995 4107 V HN 0.278 nan 8.190 nan 0.000 0.429 4108 L N 5.300 126.516 121.223 -0.011 0.000 2.294 4108 L HA 0.495 4.835 4.340 0.001 0.000 0.283 4108 L C -0.026 176.857 176.870 0.021 0.000 1.015 4108 L CA -0.220 54.628 54.840 0.013 0.000 0.831 4108 L CB 1.779 43.817 42.059 -0.035 0.000 1.217 4108 L HN 0.632 nan 8.230 nan 0.000 0.420 4109 V N 0.515 120.454 119.914 0.042 0.000 2.372 4109 V HA 0.452 4.572 4.120 0.001 0.000 0.261 4109 V C 0.425 176.535 176.094 0.027 0.000 1.055 4109 V CA -0.487 61.830 62.300 0.027 0.000 0.930 4109 V CB 0.225 32.063 31.823 0.025 0.000 1.031 4109 V HN 0.759 nan 8.190 nan 0.000 0.479 4110 T N 4.341 118.906 114.554 0.017 0.000 2.779 4110 T HA 0.211 4.561 4.350 0.001 0.000 0.296 4110 T C 1.450 176.165 174.700 0.025 0.000 0.938 4110 T CA 0.324 62.434 62.100 0.016 0.000 1.119 4110 T CB 0.966 69.837 68.868 0.007 0.000 0.891 4110 T HN 0.886 nan 8.240 nan 0.000 0.526 4111 T N 1.720 116.292 114.554 0.031 0.000 2.809 4111 T HA 0.371 4.721 4.350 0.001 0.000 0.260 4111 T C 0.921 175.644 174.700 0.039 0.000 1.039 4111 T CA 0.527 62.652 62.100 0.042 0.000 1.141 4111 T CB 0.054 68.949 68.868 0.044 0.000 0.869 4111 T HN 0.845 nan 8.240 nan 0.000 0.437 4112 A N 0.341 123.179 122.820 0.030 0.000 2.564 4112 A HA 0.683 5.003 4.320 0.001 0.000 0.291 4112 A C -1.388 176.205 177.584 0.014 0.000 1.102 4112 A CA -0.924 51.131 52.037 0.029 0.000 0.660 4112 A CB 1.005 20.025 19.000 0.033 0.000 1.283 4112 A HN 0.238 nan 8.150 nan 0.000 0.430 4113 S N -0.586 115.120 115.700 0.010 0.000 2.549 4113 S HA 0.633 5.104 4.470 0.001 0.000 0.280 4113 S C -0.549 174.038 174.600 -0.021 0.000 1.109 4113 S CA -0.742 57.447 58.200 -0.019 0.000 0.905 4113 S CB 1.458 64.643 63.200 -0.025 0.000 1.081 4113 S HN 1.183 nan 8.310 nan 0.000 0.477 4114 V N 2.611 122.478 119.914 -0.078 0.000 2.529 4114 V HA 0.115 4.236 4.120 0.001 0.000 0.292 4114 V C 0.861 176.914 176.094 -0.069 0.000 1.028 4114 V CA -0.152 62.093 62.300 -0.092 0.000 1.074 4114 V CB -0.538 31.085 31.823 -0.333 0.000 0.958 4114 V HN 0.871 nan 8.190 nan 0.000 0.481 4115 R N 5.521 126.024 120.500 0.004 0.000 3.235 4115 R HA 0.367 4.707 4.340 0.001 0.000 0.232 4115 R C -0.163 176.154 176.300 0.028 0.000 1.475 4115 R CA -0.287 55.827 56.100 0.023 0.000 1.405 4115 R CB -0.173 30.163 30.300 0.061 0.000 1.266 4115 R HN 0.694 nan 8.270 nan 0.000 0.650 4116 L N 1.326 122.549 121.223 -0.000 0.000 2.629 4116 L HA 0.033 4.374 4.340 0.001 0.000 0.230 4116 L C 1.013 177.872 176.870 -0.018 0.000 1.151 4116 L CA -0.153 54.694 54.840 0.012 0.000 0.924 4116 L CB -0.589 41.495 42.059 0.043 0.000 1.137 4116 L HN 0.605 nan 8.230 nan 0.000 0.457 4117 D N -0.001 120.401 120.400 0.003 0.000 2.124 4117 D HA 0.103 4.744 4.640 0.001 0.000 0.286 4117 D C 1.030 177.338 176.300 0.014 0.000 1.130 4117 D CA 0.583 54.587 54.000 0.007 0.000 1.031 4117 D CB 0.841 41.656 40.800 0.026 0.000 1.148 4117 D HN -0.006 nan 8.370 nan 0.000 0.489 4118 G N -1.595 107.233 108.800 0.046 0.000 2.593 4118 G HA2 0.232 4.193 3.960 0.001 0.000 0.189 4118 G HA3 0.232 4.193 3.960 0.001 0.000 0.189 4118 G C 1.135 176.134 174.900 0.165 0.000 1.560 4118 G CA 0.687 45.832 45.100 0.075 0.000 0.648 4118 G HN 0.637 nan 8.290 nan 0.000 1.097 4119 A N 1.597 124.496 122.820 0.131 0.000 2.167 4119 A HA 0.261 4.582 4.320 0.001 0.000 0.214 4119 A C 2.488 180.260 177.584 0.313 0.000 1.151 4119 A CA 2.069 54.196 52.037 0.150 0.000 0.735 4119 A CB -0.464 18.544 19.000 0.014 0.000 0.802 4119 A HN 0.923 nan 8.150 nan 0.000 0.467 4120 S N 0.347 116.194 115.700 0.245 0.000 2.383 4120 S HA -0.104 4.366 4.470 0.001 0.000 0.227 4120 S C 1.641 176.387 174.600 0.245 0.000 1.026 4120 S CA 1.330 59.687 58.200 0.262 0.000 0.981 4120 S CB -0.730 62.554 63.200 0.139 0.000 0.818 4120 S HN 0.425 nan 8.310 nan 0.000 0.472 4121 L N 0.989 122.306 121.223 0.157 0.000 2.456 4121 L HA 0.003 4.343 4.340 0.001 0.000 0.224 4121 L C 2.452 179.274 176.870 -0.079 0.000 1.148 4121 L CA 0.945 55.807 54.840 0.037 0.000 0.825 4121 L CB -0.712 41.344 42.059 -0.005 0.000 0.937 4121 L HN 0.454 nan 8.230 nan 0.000 0.450 4122 H N -1.663 117.322 119.070 -0.141 0.000 2.547 4122 H HA 0.024 4.580 4.556 0.001 0.000 0.272 4122 H C 1.400 176.330 175.328 -0.663 0.000 0.989 4122 H CA 1.089 56.893 56.048 -0.407 0.000 1.214 4122 H CB 0.420 29.860 29.762 -0.537 0.000 1.389 4122 H HN 0.376 nan 8.280 nan 0.000 0.577 4123 F N -0.471 119.482 119.950 0.005 0.000 2.619 4123 F HA 0.437 4.964 4.527 0.001 0.000 0.281 4123 F C 0.831 176.535 175.800 -0.160 0.000 1.065 4123 F CA 0.131 58.083 58.000 -0.081 0.000 1.304 4123 F CB 0.988 39.925 39.000 -0.105 0.000 1.059 4123 F HN -0.063 nan 8.300 nan 0.000 0.648 4124 A N 0.753 123.575 122.820 0.002 0.000 2.532 4124 A HA 0.533 4.854 4.320 0.001 0.000 0.296 4124 A C -2.759 174.827 177.584 0.004 0.000 1.058 4124 A CA -1.327 50.648 52.037 -0.103 0.000 0.729 4124 A CB 0.317 19.054 19.000 -0.439 0.000 1.285 4124 A HN -0.133 nan 8.150 nan 0.000 0.396 4125 P HA -0.108 nan 4.420 nan 0.000 0.266 4125 P C 0.924 178.290 177.300 0.110 0.000 1.180 4125 P CA 0.148 63.284 63.100 0.060 0.000 0.765 4125 P CB 0.411 32.149 31.700 0.063 0.000 0.806 4126 M N 1.020 120.672 119.600 0.087 0.000 2.703 4126 M HA -0.195 4.285 4.480 0.001 0.000 0.253 4126 M C 0.943 177.314 176.300 0.118 0.000 1.060 4126 M CA 1.638 56.999 55.300 0.102 0.000 1.059 4126 M CB -0.279 32.368 32.600 0.079 0.000 1.399 4126 M HN 0.333 nan 8.290 nan 0.000 0.526 4127 E N -0.377 119.899 120.200 0.127 0.000 2.086 4127 E HA 0.008 4.358 4.350 0.001 0.000 0.190 4127 E C 0.267 176.948 176.600 0.135 0.000 0.975 4127 E CA 0.360 56.827 56.400 0.111 0.000 0.813 4127 E CB 0.010 29.767 29.700 0.094 0.000 0.768 4127 E HN 0.397 nan 8.360 nan 0.000 0.457 4128 F N 3.031 123.002 119.950 0.034 0.000 2.563 4128 F HA 0.144 4.671 4.527 0.000 0.000 0.363 4128 F C -2.018 173.803 175.800 0.035 0.000 1.123 4128 F CA -2.525 55.495 58.000 0.034 0.000 1.307 4128 F CB 0.474 39.497 39.000 0.039 0.000 1.115 4128 F HN -0.098 nan 8.300 nan 0.000 0.592 4129 P HA 0.218 nan 4.420 nan 0.000 0.284 4129 P C -1.448 175.974 177.300 0.203 0.000 1.253 4129 P CA -0.512 62.571 63.100 -0.029 0.000 0.800 4129 P CB 1.413 33.005 31.700 -0.180 0.000 0.961 4130 A N 3.540 126.461 122.820 0.168 0.000 3.168 4130 A HA 0.304 4.624 4.320 0.001 0.000 0.260 4130 A C 0.243 177.885 177.584 0.098 0.000 1.598 4130 A CA -0.446 51.686 52.037 0.159 0.000 1.285 4130 A CB -0.788 18.274 19.000 0.102 0.000 1.149 4130 A HN 0.449 nan 8.150 nan 0.000 0.630 4131 V N 1.094 121.066 119.914 0.097 0.000 2.716 4131 V HA 0.691 4.812 4.120 0.001 0.000 0.304 4131 V C 0.610 176.749 176.094 0.075 0.000 1.053 4131 V CA -0.254 62.084 62.300 0.062 0.000 0.984 4131 V CB 1.517 33.355 31.823 0.024 0.000 1.021 4131 V HN 0.813 nan 8.190 nan 0.000 0.467 4132 A N 4.122 126.983 122.820 0.067 0.000 2.366 4132 A HA 0.392 4.712 4.320 0.001 0.000 0.272 4132 A C 0.030 177.671 177.584 0.096 0.000 1.135 4132 A CA -0.231 51.848 52.037 0.071 0.000 0.804 4132 A CB 0.063 19.097 19.000 0.056 0.000 1.064 4132 A HN 1.045 nan 8.150 nan 0.000 0.499 4133 D N 2.203 122.661 120.400 0.097 0.000 2.450 4133 D HA 0.018 4.659 4.640 0.001 0.000 0.247 4133 D C 0.804 177.195 176.300 0.152 0.000 1.162 4133 D CA -0.086 53.988 54.000 0.124 0.000 0.879 4133 D CB 0.068 40.931 40.800 0.104 0.000 1.163 4133 D HN 0.409 nan 8.370 nan 0.000 0.472 4134 F N 4.519 124.481 119.950 0.020 0.000 2.050 4134 F HA -0.382 4.145 4.527 0.001 0.000 0.294 4134 F C 2.152 177.960 175.800 0.014 0.000 1.113 4134 F CA 2.425 60.434 58.000 0.014 0.000 1.225 4134 F CB -0.979 38.028 39.000 0.011 0.000 0.953 4134 F HN 0.559 nan 8.300 nan 0.000 0.501 4135 A N -0.553 122.255 122.820 -0.021 0.000 1.869 4135 A HA -0.315 4.006 4.320 0.001 0.000 0.218 4135 A C 2.437 179.947 177.584 -0.123 0.000 1.203 4135 A CA 2.334 54.297 52.037 -0.124 0.000 0.638 4135 A CB -1.696 17.300 19.000 -0.006 0.000 0.831 4135 A HN 0.621 nan 8.150 nan 0.000 0.450 4136 C N -0.981 118.294 119.300 -0.042 0.000 2.432 4136 C HA -0.039 4.421 4.460 0.001 0.000 0.280 4136 C C 3.009 177.972 174.990 -0.046 0.000 1.353 4136 C CA 1.391 60.392 59.018 -0.029 0.000 1.766 4136 C CB -1.595 26.155 27.740 0.016 0.000 1.924 4136 C HN 0.706 nan 8.230 nan 0.000 0.509 4137 T N 0.267 114.788 114.554 -0.054 0.000 2.732 4137 T HA -0.136 4.214 4.350 0.001 0.000 0.261 4137 T C 1.857 176.481 174.700 -0.127 0.000 1.040 4137 T CA 2.050 64.119 62.100 -0.052 0.000 1.145 4137 T CB -0.610 68.262 68.868 0.006 0.000 0.866 4137 T HN 0.520 nan 8.240 nan 0.000 0.427 4138 T N 2.231 116.616 114.554 -0.283 0.000 2.674 4138 T HA -0.028 4.323 4.350 0.001 0.000 0.265 4138 T C 2.457 177.043 174.700 -0.190 0.000 1.039 4138 T CA 1.253 63.157 62.100 -0.328 0.000 1.150 4138 T CB -0.714 67.785 68.868 -0.615 0.000 0.864 4138 T HN 0.427 nan 8.240 nan 0.000 0.427 4139 A N 1.530 124.251 122.820 -0.164 0.000 1.948 4139 A HA -0.059 4.261 4.320 0.001 0.000 0.220 4139 A C 1.987 179.529 177.584 -0.068 0.000 1.177 4139 A CA 1.192 53.169 52.037 -0.101 0.000 0.636 4139 A CB -0.672 18.280 19.000 -0.080 0.000 0.815 4139 A HN 0.402 nan 8.150 nan 0.000 0.449 4140 L N -0.216 120.972 121.223 -0.059 0.000 2.599 4140 L HA 0.005 4.346 4.340 0.001 0.000 0.230 4140 L C 1.843 178.695 176.870 -0.031 0.000 1.141 4140 L CA 0.815 55.635 54.840 -0.035 0.000 0.877 4140 L CB -0.548 41.499 42.059 -0.021 0.000 1.009 4140 L HN 0.313 nan 8.230 nan 0.000 0.447 4141 V N -1.896 117.990 119.914 -0.046 0.000 2.788 4141 V HA 0.018 4.139 4.120 0.001 0.000 0.241 4141 V C 2.313 178.385 176.094 -0.037 0.000 1.083 4141 V CA 0.286 62.564 62.300 -0.036 0.000 1.103 4141 V CB -0.040 31.755 31.823 -0.047 0.000 0.800 4141 V HN 0.193 nan 8.190 nan 0.000 0.476 4142 E N 1.376 121.545 120.200 -0.051 0.000 2.049 4142 E HA -0.267 4.083 4.350 0.001 0.000 0.198 4142 E C 2.366 178.945 176.600 -0.035 0.000 1.007 4142 E CA 1.879 58.252 56.400 -0.045 0.000 0.809 4142 E CB -0.544 29.124 29.700 -0.053 0.000 0.749 4142 E HN 0.543 nan 8.360 nan 0.000 0.450 4143 A N 1.516 124.316 122.820 -0.034 0.000 1.865 4143 A HA -0.127 4.193 4.320 0.001 0.000 0.217 4143 A C 2.407 179.975 177.584 -0.027 0.000 1.191 4143 A CA 2.434 54.453 52.037 -0.029 0.000 0.623 4143 A CB -0.786 18.199 19.000 -0.025 0.000 0.826 4143 A HN 0.285 nan 8.150 nan 0.000 0.444 4144 A N -1.883 120.926 122.820 -0.018 0.000 2.225 4144 A HA -0.070 4.250 4.320 0.001 0.000 0.215 4144 A C 1.992 179.566 177.584 -0.017 0.000 1.164 4144 A CA 1.825 53.855 52.037 -0.012 0.000 0.710 4144 A CB -0.226 18.778 19.000 0.007 0.000 0.780 4144 A HN 0.290 nan 8.150 nan 0.000 0.473 4145 K N -0.282 120.105 120.400 -0.021 0.000 2.348 4145 K HA 0.052 4.372 4.320 0.001 0.000 0.194 4145 K C 2.020 178.604 176.600 -0.028 0.000 1.052 4145 K CA 1.166 57.440 56.287 -0.022 0.000 1.004 4145 K CB 0.024 32.512 32.500 -0.020 0.000 0.873 4145 K HN 0.577 nan 8.250 nan 0.000 0.523 4146 S N 0.407 116.088 115.700 -0.032 0.000 2.470 4146 S HA -0.014 4.457 4.470 0.001 0.000 0.225 4146 S C 1.883 176.458 174.600 -0.043 0.000 1.006 4146 S CA 0.398 58.578 58.200 -0.033 0.000 0.934 4146 S CB -0.390 62.791 63.200 -0.031 0.000 0.778 4146 S HN 0.367 nan 8.310 nan 0.000 0.517 4147 I N -2.778 117.759 120.570 -0.054 0.000 3.854 4147 I HA 0.556 4.727 4.170 0.001 0.000 0.312 4147 I C 1.556 177.615 176.117 -0.096 0.000 1.273 4147 I CA 0.304 61.554 61.300 -0.084 0.000 1.298 4147 I CB -0.229 37.707 38.000 -0.106 0.000 1.071 4147 I HN 0.367 nan 8.210 nan 0.000 0.428 4148 G N 1.736 110.496 108.800 -0.066 0.000 2.157 4148 G HA2 -0.169 3.792 3.960 0.001 0.000 0.239 4148 G HA3 -0.169 3.792 3.960 0.001 0.000 0.239 4148 G C 0.353 175.226 174.900 -0.044 0.000 0.982 4148 G CA -0.050 45.018 45.100 -0.053 0.000 0.650 4148 G HN 0.874 nan 8.290 nan 0.000 0.527 4149 A N 0.149 122.942 122.820 -0.046 0.000 2.322 4149 A HA 0.716 5.037 4.320 0.001 0.000 0.269 4149 A C 0.743 178.341 177.584 0.024 0.000 1.094 4149 A CA 0.830 52.860 52.037 -0.011 0.000 0.807 4149 A CB 0.428 19.425 19.000 -0.004 0.000 1.047 4149 A HN 0.780 nan 8.150 nan 0.000 0.487 4150 T N 2.671 117.257 114.554 0.055 0.000 2.761 4150 T HA 0.454 4.804 4.350 0.001 0.000 0.296 4150 T C 0.208 174.998 174.700 0.149 0.000 0.934 4150 T CA 0.211 62.367 62.100 0.094 0.000 1.091 4150 T CB 0.174 69.117 68.868 0.126 0.000 0.896 4150 T HN 0.690 nan 8.240 nan 0.000 0.515 4151 T N 3.283 117.922 114.554 0.142 0.000 2.888 4151 T HA 0.434 4.784 4.350 0.001 0.000 0.284 4151 T C -0.510 174.328 174.700 0.231 0.000 1.017 4151 T CA -0.821 61.383 62.100 0.173 0.000 1.022 4151 T CB 1.098 70.010 68.868 0.073 0.000 1.013 4151 T HN 0.596 nan 8.240 nan 0.000 0.465 4152 H N 0.603 119.678 119.070 0.009 0.000 2.658 4152 H HA 0.492 5.049 4.556 0.000 0.000 0.337 4152 H C -0.543 174.792 175.328 0.011 0.000 1.009 4152 H CA -0.750 55.307 56.048 0.016 0.000 1.231 4152 H CB 1.666 31.434 29.762 0.009 0.000 1.508 4152 H HN 0.304 nan 8.280 nan 0.000 0.517 4153 V N 2.074 122.042 119.914 0.090 0.000 2.997 4153 V HA 0.736 4.856 4.120 0.001 0.000 0.311 4153 V C 0.890 177.025 176.094 0.068 0.000 1.066 4153 V CA -0.097 62.240 62.300 0.062 0.000 1.039 4153 V CB 1.493 33.339 31.823 0.037 0.000 1.081 4153 V HN 1.098 nan 8.190 nan 0.000 0.467 4154 G N 0.749 109.580 108.800 0.052 0.000 2.350 4154 G HA2 0.289 4.250 3.960 0.001 0.000 0.282 4154 G HA3 0.289 4.250 3.960 0.001 0.000 0.282 4154 G C -1.612 173.306 174.900 0.030 0.000 1.314 4154 G CA -0.348 44.780 45.100 0.047 0.000 0.915 4154 G HN 0.684 nan 8.290 nan 0.000 0.499 4155 V N 0.264 120.192 119.914 0.023 0.000 2.612 4155 V HA 0.786 4.906 4.120 0.001 0.000 0.301 4155 V C 0.395 176.467 176.094 -0.037 0.000 1.046 4155 V CA -0.261 62.041 62.300 0.003 0.000 0.946 4155 V CB 1.667 33.502 31.823 0.021 0.000 1.003 4155 V HN 0.932 nan 8.190 nan 0.000 0.459 4156 T N 2.738 117.257 114.554 -0.059 0.000 2.912 4156 T HA 0.701 5.052 4.350 0.001 0.000 0.288 4156 T C -0.148 174.462 174.700 -0.151 0.000 1.030 4156 T CA -0.299 61.739 62.100 -0.104 0.000 1.020 4156 T CB 1.762 70.591 68.868 -0.065 0.000 1.056 4156 T HN 0.938 nan 8.240 nan 0.000 0.480 4157 A N 1.460 124.154 122.820 -0.210 0.000 2.309 4157 A HA 0.660 4.980 4.320 0.001 0.000 0.298 4157 A C 0.283 177.835 177.584 -0.054 0.000 1.165 4157 A CA -0.477 51.418 52.037 -0.238 0.000 0.821 4157 A CB 0.593 19.446 19.000 -0.244 0.000 1.102 4157 A HN 0.646 nan 8.150 nan 0.000 0.500 4158 S N 1.806 117.470 115.700 -0.059 0.000 2.259 4158 S HA 0.472 4.943 4.470 0.001 0.000 0.181 4158 S C -0.157 174.454 174.600 0.018 0.000 1.589 4158 S CA -0.265 57.936 58.200 0.002 0.000 1.234 4158 S CB 0.021 63.216 63.200 -0.009 0.000 1.119 4158 S HN 0.978 nan 8.310 nan 0.000 0.458 4159 S N 2.011 117.747 115.700 0.060 0.000 2.738 4159 S HA 0.447 4.918 4.470 0.001 0.000 0.284 4159 S C 0.218 174.841 174.600 0.038 0.000 1.146 4159 S CA -0.377 57.859 58.200 0.060 0.000 0.997 4159 S CB 0.856 64.189 63.200 0.222 0.000 1.081 4159 S HN 0.672 nan 8.310 nan 0.000 0.553 4160 D N 0.164 120.566 120.400 0.003 0.000 2.398 4160 D HA 0.191 4.831 4.640 0.001 0.000 0.210 4160 D C -0.249 176.085 176.300 0.057 0.000 1.094 4160 D CA 0.151 54.160 54.000 0.016 0.000 0.839 4160 D CB 0.529 41.321 40.800 -0.013 0.000 0.963 4160 D HN 0.531 nan 8.370 nan 0.000 0.506 4161 T N -2.311 112.306 114.554 0.105 0.000 2.855 4161 T HA 0.267 4.618 4.350 0.001 0.000 0.281 4161 T C 0.235 175.020 174.700 0.140 0.000 1.007 4161 T CA -0.873 61.324 62.100 0.162 0.000 1.009 4161 T CB 1.487 70.510 68.868 0.258 0.000 0.983 4161 T HN -0.078 nan 8.240 nan 0.000 0.455 4162 F N 1.100 121.027 119.950 -0.038 0.000 2.743 4162 F HA 0.283 4.811 4.527 0.001 0.000 0.297 4162 F C 0.394 175.952 175.800 -0.403 0.000 1.131 4162 F CA 0.078 57.949 58.000 -0.215 0.000 1.426 4162 F CB -0.172 38.673 39.000 -0.258 0.000 1.116 4162 F HN 0.674 nan 8.300 nan 0.000 0.583 4163 Y N 0.137 120.260 120.300 -0.296 0.000 2.921 4163 Y HA 0.260 4.810 4.550 0.000 0.000 0.246 4163 Y C -0.995 174.532 175.900 -0.623 0.000 1.030 4163 Y CA 0.097 57.890 58.100 -0.512 0.000 1.338 4163 Y CB -1.238 37.005 38.460 -0.362 0.000 1.493 4163 Y HN -0.202 nan 8.280 nan 0.000 0.452 4164 P HA 0.042 nan 4.420 nan 0.000 0.242 4164 P C 0.904 177.821 177.300 -0.638 0.000 1.197 4164 P CA 1.586 64.475 63.100 -0.352 0.000 0.765 4164 P CB 0.080 31.970 31.700 0.316 0.000 0.936 4165 G N -0.009 108.504 108.800 -0.478 0.000 3.228 4165 G HA2 0.007 3.967 3.960 0.001 0.000 0.245 4165 G HA3 0.007 3.967 3.960 0.001 0.000 0.245 4165 G C 0.904 175.134 174.900 -1.118 0.000 1.051 4165 G CA -0.050 44.667 45.100 -0.637 0.000 0.809 4165 G HN 0.244 nan 8.290 nan 0.000 0.531 4166 Q N 0.399 119.665 119.800 -0.890 0.000 2.086 4166 Q HA 0.240 4.581 4.340 0.001 0.000 0.220 4166 Q C -0.377 175.402 176.000 -0.369 0.000 0.792 4166 Q CA -0.591 54.716 55.803 -0.825 0.000 1.062 4166 Q CB 0.786 29.267 28.738 -0.427 0.000 1.198 4166 Q HN 0.194 nan 8.270 nan 0.000 0.466 4167 E N 1.168 121.130 120.200 -0.397 0.000 3.375 4167 E HA -0.165 4.185 4.350 0.001 0.000 0.160 4167 E C -1.245 175.219 176.600 -0.227 0.000 1.617 4167 E CA 0.562 56.846 56.400 -0.194 0.000 0.787 4167 E CB -0.768 28.932 29.700 0.001 0.000 1.087 4167 E HN 0.446 nan 8.360 nan 0.000 0.375 4168 R N 1.727 121.950 120.500 -0.463 0.000 3.070 4168 R HA 0.329 4.669 4.340 0.001 0.000 0.249 4168 R C -1.730 174.216 176.300 -0.589 0.000 1.124 4168 R CA -0.540 55.380 56.100 -0.300 0.000 1.111 4168 R CB 0.989 31.215 30.300 -0.125 0.000 1.268 4168 R HN 0.244 nan 8.270 nan 0.000 0.466 4169 Y N 1.751 122.005 120.300 -0.077 0.000 2.422 4169 Y HA 0.264 4.814 4.550 0.001 0.000 0.344 4169 Y C -0.077 175.716 175.900 -0.178 0.000 1.097 4169 Y CA -0.692 57.323 58.100 -0.142 0.000 1.307 4169 Y CB 1.599 39.989 38.460 -0.116 0.000 1.102 4169 Y HN 0.592 nan 8.280 nan 0.000 0.520 4170 D N 0.546 120.845 120.400 -0.169 0.000 2.480 4170 D HA -0.004 4.637 4.640 0.001 0.000 0.276 4170 D C 0.169 176.361 176.300 -0.180 0.000 1.294 4170 D CA 0.400 54.315 54.000 -0.141 0.000 0.829 4170 D CB 0.718 41.459 40.800 -0.098 0.000 1.242 4170 D HN 0.396 nan 8.370 nan 0.000 0.513 4171 T N -0.176 114.182 114.554 -0.327 0.000 3.455 4171 T HA 0.143 4.493 4.350 0.001 0.000 0.286 4171 T C 1.252 175.908 174.700 -0.073 0.000 1.157 4171 T CA -0.560 61.403 62.100 -0.228 0.000 1.090 4171 T CB -0.245 68.408 68.868 -0.358 0.000 1.112 4171 T HN 0.047 nan 8.240 nan 0.000 0.779 4172 Y N 3.524 123.784 120.300 -0.067 0.000 1.422 4172 Y HA -0.469 4.082 4.550 0.001 0.000 0.102 4172 Y C 2.474 178.370 175.900 -0.006 0.000 0.714 4172 Y CA 2.702 60.785 58.100 -0.028 0.000 0.455 4172 Y CB -1.207 37.242 38.460 -0.018 0.000 0.553 4172 Y HN 0.612 nan 8.280 nan 0.000 0.752 4173 S N -0.651 115.124 115.700 0.126 0.000 2.500 4173 S HA -0.020 4.450 4.470 0.001 0.000 0.210 4173 S C 1.023 175.610 174.600 -0.022 0.000 1.101 4173 S CA 1.294 59.513 58.200 0.032 0.000 1.272 4173 S CB -1.418 61.866 63.200 0.140 0.000 1.071 4173 S HN 1.309 nan 8.310 nan 0.000 0.397 4174 G N 3.655 112.480 108.800 0.042 0.000 2.290 4174 G HA2 -0.272 3.688 3.960 0.001 0.000 0.270 4174 G HA3 -0.272 3.688 3.960 0.001 0.000 0.270 4174 G C 0.004 174.951 174.900 0.079 0.000 0.891 4174 G CA 0.251 45.392 45.100 0.067 0.000 1.321 4174 G HN 0.374 nan 8.290 nan 0.000 0.425 4175 R N -1.335 119.205 120.500 0.065 0.000 2.924 4175 R HA 0.328 4.668 4.340 0.001 0.000 0.272 4175 R C 0.505 176.873 176.300 0.113 0.000 1.012 4175 R CA 0.823 56.959 56.100 0.061 0.000 1.171 4175 R CB 0.494 30.823 30.300 0.048 0.000 1.086 4175 R HN 0.629 nan 8.270 nan 0.000 0.489 4176 V N -0.425 119.550 119.914 0.101 0.000 2.610 4176 V HA 0.144 4.265 4.120 0.001 0.000 0.298 4176 V C 0.292 176.458 176.094 0.120 0.000 1.067 4176 V CA -1.003 61.399 62.300 0.170 0.000 0.894 4176 V CB 1.195 33.136 31.823 0.197 0.000 1.015 4176 V HN 0.565 nan 8.190 nan 0.000 0.432 4177 V N 4.835 124.824 119.914 0.124 0.000 3.549 4177 V HA 0.063 4.184 4.120 0.001 0.000 0.300 4177 V C 2.058 178.208 176.094 0.093 0.000 1.154 4177 V CA 0.483 62.834 62.300 0.086 0.000 1.268 4177 V CB 0.664 32.526 31.823 0.066 0.000 1.054 4177 V HN 0.981 nan 8.190 nan 0.000 0.501 4178 R N 1.741 122.279 120.500 0.063 0.000 2.117 4178 R HA -0.136 4.205 4.340 0.001 0.000 0.243 4178 R C 2.138 178.481 176.300 0.073 0.000 1.143 4178 R CA 1.964 58.095 56.100 0.051 0.000 0.968 4178 R CB -0.810 29.510 30.300 0.035 0.000 0.863 4178 R HN 0.735 nan 8.270 nan 0.000 0.444 4179 R N -0.775 119.791 120.500 0.111 0.000 2.072 4179 R HA -0.008 4.333 4.340 0.001 0.000 0.221 4179 R C 0.860 177.303 176.300 0.237 0.000 1.166 4179 R CA 0.215 56.405 56.100 0.150 0.000 0.917 4179 R CB -0.660 29.739 30.300 0.165 0.000 0.815 4179 R HN -0.022 nan 8.270 nan 0.000 0.444 4180 F N 3.299 123.304 119.950 0.092 0.000 2.321 4180 F HA -0.119 4.408 4.527 0.000 0.000 0.296 4180 F C 0.279 176.145 175.800 0.111 0.000 1.210 4180 F CA 0.869 58.945 58.000 0.127 0.000 0.870 4180 F CB -0.635 38.440 39.000 0.125 0.000 1.105 4180 F HN 0.038 nan 8.300 nan 0.000 0.580 4181 K N 2.168 122.605 120.400 0.063 0.000 2.575 4181 K HA 0.419 4.739 4.320 0.001 0.000 0.271 4181 K C 0.396 176.979 176.600 -0.029 0.000 1.013 4181 K CA 0.103 56.377 56.287 -0.021 0.000 0.939 4181 K CB 0.785 33.260 32.500 -0.042 0.000 1.328 4181 K HN 0.464 nan 8.250 nan 0.000 0.450 4182 G N 2.139 110.927 108.800 -0.020 0.000 2.189 4182 G HA2 -0.346 3.615 3.960 0.001 0.000 0.267 4182 G HA3 -0.346 3.615 3.960 0.001 0.000 0.267 4182 G C 0.813 175.700 174.900 -0.020 0.000 0.975 4182 G CA 0.932 46.024 45.100 -0.013 0.000 0.644 4182 G HN 0.639 nan 8.290 nan 0.000 0.537 4183 S N -0.300 115.396 115.700 -0.007 0.000 2.389 4183 S HA -0.312 4.158 4.470 0.001 0.000 0.231 4183 S C 2.204 176.818 174.600 0.024 0.000 1.052 4183 S CA 2.151 60.343 58.200 -0.013 0.000 1.053 4183 S CB -0.333 63.089 63.200 0.371 0.000 0.886 4183 S HN 0.705 nan 8.310 nan 0.000 0.456 4184 M N 1.531 121.313 119.600 0.303 0.000 2.110 4184 M HA -0.258 4.222 4.480 0.001 0.000 0.257 4184 M C 2.004 178.419 176.300 0.192 0.000 1.071 4184 M CA 1.908 57.477 55.300 0.448 0.000 1.096 4184 M CB -0.418 32.385 32.600 0.338 0.000 1.300 4184 M HN 0.264 nan 8.290 nan 0.000 0.411 4185 E N -0.102 120.140 120.200 0.070 0.000 2.233 4185 E HA -0.245 4.106 4.350 0.001 0.000 0.199 4185 E C 1.759 178.325 176.600 -0.056 0.000 1.004 4185 E CA 1.796 58.202 56.400 0.010 0.000 0.819 4185 E CB -0.150 29.543 29.700 -0.012 0.000 0.738 4185 E HN 0.695 nan 8.360 nan 0.000 0.478 4186 E N -0.108 119.977 120.200 -0.192 0.000 2.005 4186 E HA -0.159 4.191 4.350 0.001 0.000 0.191 4186 E C 2.006 178.465 176.600 -0.234 0.000 0.987 4186 E CA 1.103 57.294 56.400 -0.348 0.000 0.814 4186 E CB -0.389 28.871 29.700 -0.733 0.000 0.772 4186 E HN 0.373 nan 8.360 nan 0.000 0.453 4187 W N 2.196 123.529 121.300 0.056 0.000 2.305 4187 W HA -0.230 4.430 4.660 0.000 0.000 0.308 4187 W C 2.540 179.064 176.519 0.007 0.000 1.226 4187 W CA 0.783 58.149 57.345 0.035 0.000 1.253 4187 W CB -0.475 29.005 29.460 0.034 0.000 1.146 4187 W HN 0.199 nan 8.180 nan 0.000 0.507 4188 Q N 1.319 121.235 119.800 0.194 0.000 2.133 4188 Q HA -0.268 4.072 4.340 0.001 0.000 0.208 4188 Q C 2.222 178.273 176.000 0.085 0.000 0.991 4188 Q CA 2.442 58.310 55.803 0.107 0.000 0.867 4188 Q CB -0.553 28.232 28.738 0.077 0.000 0.911 4188 Q HN 0.357 nan 8.270 nan 0.000 0.417 4189 A N 0.013 122.868 122.820 0.058 0.000 2.016 4189 A HA -0.035 4.286 4.320 0.001 0.000 0.217 4189 A C 1.980 179.599 177.584 0.058 0.000 1.162 4189 A CA 1.021 53.083 52.037 0.042 0.000 0.662 4189 A CB -0.279 18.725 19.000 0.006 0.000 0.812 4189 A HN 0.451 nan 8.150 nan 0.000 0.450 4190 M N -1.656 117.996 119.600 0.087 0.000 2.558 4190 M HA 0.174 4.654 4.480 0.001 0.000 0.255 4190 M C 1.431 177.806 176.300 0.124 0.000 1.113 4190 M CA 0.972 56.340 55.300 0.114 0.000 1.097 4190 M CB 0.384 33.088 32.600 0.173 0.000 1.426 4190 M HN 0.594 nan 8.290 nan 0.000 0.488 4191 G N -0.012 108.861 108.800 0.122 0.000 2.195 4191 G HA2 -0.185 3.775 3.960 0.001 0.000 0.224 4191 G HA3 -0.185 3.775 3.960 0.001 0.000 0.224 4191 G C 0.107 175.056 174.900 0.082 0.000 0.990 4191 G CA -0.268 44.895 45.100 0.106 0.000 0.639 4191 G HN 0.248 nan 8.290 nan 0.000 0.514 4192 V N 2.172 122.140 119.914 0.089 0.000 2.763 4192 V HA 0.345 4.465 4.120 0.001 0.000 0.306 4192 V C 1.688 177.736 176.094 -0.076 0.000 1.059 4192 V CA 1.336 63.636 62.300 0.000 0.000 1.138 4192 V CB 1.223 33.029 31.823 -0.029 0.000 0.940 4192 V HN 0.428 nan 8.190 nan 0.000 0.489 4193 M N 2.581 122.108 119.600 -0.121 0.000 2.718 4193 M HA 0.231 4.712 4.480 0.001 0.000 0.259 4193 M C 0.577 176.733 176.300 -0.239 0.000 1.240 4193 M CA 0.499 55.708 55.300 -0.152 0.000 1.210 4193 M CB -0.002 32.542 32.600 -0.093 0.000 1.281 4193 M HN 0.805 nan 8.290 nan 0.000 0.515 4194 N N -0.795 117.752 118.700 -0.254 0.000 2.701 4194 N HA 0.220 4.960 4.740 0.001 0.000 0.290 4194 N C -1.417 173.892 175.510 -0.335 0.000 1.338 4194 N CA -0.578 52.317 53.050 -0.258 0.000 0.799 4194 N CB 1.048 39.463 38.487 -0.119 0.000 1.491 4194 N HN 0.033 nan 8.380 nan 0.000 0.540 4195 Y N -0.361 119.899 120.300 -0.066 0.000 2.516 4195 Y HA 0.184 4.734 4.550 0.000 0.000 0.341 4195 Y C 0.408 176.283 175.900 -0.041 0.000 0.912 4195 Y CA -0.925 57.132 58.100 -0.071 0.000 1.167 4195 Y CB -0.323 38.093 38.460 -0.073 0.000 1.195 4195 Y HN 0.649 nan 8.280 nan 0.000 0.610 4196 E N -0.603 119.653 120.200 0.093 0.000 3.056 4196 E HA 0.178 4.529 4.350 0.001 0.000 0.275 4196 E C 0.546 177.186 176.600 0.066 0.000 1.468 4196 E CA 0.181 56.620 56.400 0.064 0.000 1.219 4196 E CB 0.513 30.229 29.700 0.026 0.000 1.119 4196 E HN 0.302 nan 8.360 nan 0.000 0.710 4197 M N -1.439 118.188 119.600 0.045 0.000 2.151 4197 M HA 0.206 4.686 4.480 0.001 0.000 0.382 4197 M C 0.555 176.868 176.300 0.022 0.000 0.861 4197 M CA 0.013 55.337 55.300 0.040 0.000 1.088 4197 M CB 0.683 33.311 32.600 0.047 0.000 2.060 4197 M HN 0.364 nan 8.290 nan 0.000 0.695 4198 E N 0.781 120.989 120.200 0.014 0.000 2.256 4198 E HA 0.051 4.401 4.350 0.001 0.000 0.198 4198 E C 1.901 178.493 176.600 -0.013 0.000 0.908 4198 E CA 1.273 57.674 56.400 0.001 0.000 0.915 4198 E CB -0.006 29.696 29.700 0.003 0.000 0.890 4198 E HN 0.354 nan 8.360 nan 0.000 0.484 4199 S N 1.166 116.861 115.700 -0.008 0.000 2.441 4199 S HA -0.229 4.242 4.470 0.001 0.000 0.242 4199 S C 2.155 176.745 174.600 -0.016 0.000 1.018 4199 S CA 1.091 59.283 58.200 -0.014 0.000 0.988 4199 S CB -0.472 62.726 63.200 -0.004 0.000 0.778 4199 S HN 0.264 nan 8.310 nan 0.000 0.498 4200 A N 1.943 124.759 122.820 -0.007 0.000 1.883 4200 A HA -0.078 4.242 4.320 0.001 0.000 0.217 4200 A C 2.478 180.060 177.584 -0.003 0.000 1.186 4200 A CA 2.203 54.243 52.037 0.006 0.000 0.624 4200 A CB -1.555 17.454 19.000 0.015 0.000 0.822 4200 A HN 0.643 nan 8.150 nan 0.000 0.444 4201 T N -0.223 114.315 114.554 -0.028 0.000 2.937 4201 T HA 0.078 4.428 4.350 0.001 0.000 0.260 4201 T C 1.846 176.426 174.700 -0.201 0.000 1.051 4201 T CA 0.753 62.805 62.100 -0.079 0.000 1.141 4201 T CB -0.283 68.553 68.868 -0.054 0.000 0.879 4201 T HN 0.315 nan 8.240 nan 0.000 0.459 4202 L N 0.965 122.095 121.223 -0.155 0.000 1.956 4202 L HA -0.134 4.206 4.340 0.001 0.000 0.216 4202 L C 2.409 179.188 176.870 -0.153 0.000 1.073 4202 L CA 1.799 56.531 54.840 -0.180 0.000 0.762 4202 L CB -0.487 41.514 42.059 -0.095 0.000 0.889 4202 L HN 0.283 nan 8.230 nan 0.000 0.433 4203 L N -1.012 120.172 121.223 -0.066 0.000 1.970 4203 L HA -0.263 4.077 4.340 0.001 0.000 0.212 4203 L C 2.527 179.397 176.870 0.000 0.000 1.071 4203 L CA 2.115 56.950 54.840 -0.009 0.000 0.751 4203 L CB -1.360 40.717 42.059 0.031 0.000 0.889 4203 L HN 0.329 nan 8.230 nan 0.000 0.432 4204 T N 0.849 115.403 114.554 0.001 0.000 2.622 4204 T HA -0.283 4.067 4.350 0.001 0.000 0.266 4204 T C 1.850 176.448 174.700 -0.170 0.000 1.047 4204 T CA 2.204 64.303 62.100 0.000 0.000 1.159 4204 T CB -0.458 68.428 68.868 0.031 0.000 0.863 4204 T HN 0.466 nan 8.240 nan 0.000 0.422 4205 M N 0.776 120.175 119.600 -0.336 0.000 2.082 4205 M HA -0.115 4.365 4.480 0.001 0.000 0.258 4205 M C 2.390 178.442 176.300 -0.413 0.000 1.069 4205 M CA 1.853 56.752 55.300 -0.668 0.000 1.102 4205 M CB -1.339 30.371 32.600 -1.482 0.000 1.336 4205 M HN 0.242 nan 8.290 nan 0.000 0.404 4206 C N 1.223 120.339 119.300 -0.308 0.000 2.453 4206 C HA 0.053 4.514 4.460 0.001 0.000 0.277 4206 C C 3.340 178.295 174.990 -0.058 0.000 1.262 4206 C CA 1.044 59.957 59.018 -0.174 0.000 1.718 4206 C CB -1.389 26.277 27.740 -0.123 0.000 2.031 4206 C HN 0.796 nan 8.230 nan 0.000 0.480 4207 A N 1.470 124.291 122.820 0.001 0.000 1.892 4207 A HA -0.220 4.100 4.320 0.001 0.000 0.218 4207 A C 2.267 179.922 177.584 0.117 0.000 1.188 4207 A CA 2.724 54.853 52.037 0.155 0.000 0.631 4207 A CB -1.049 18.174 19.000 0.372 0.000 0.822 4207 A HN 0.738 nan 8.150 nan 0.000 0.447 4208 S N -1.031 114.543 115.700 -0.210 0.000 2.507 4208 S HA -0.075 4.395 4.470 0.001 0.000 0.235 4208 S C 1.123 175.656 174.600 -0.111 0.000 0.988 4208 S CA 1.109 59.075 58.200 -0.389 0.000 0.944 4208 S CB -0.224 62.614 63.200 -0.605 0.000 0.762 4208 S HN 0.698 nan 8.310 nan 0.000 0.526 4209 Q N 0.691 120.456 119.800 -0.059 0.000 2.129 4209 Q HA 0.392 4.732 4.340 0.001 0.000 0.274 4209 Q C 0.315 176.323 176.000 0.014 0.000 0.854 4209 Q CA -0.140 55.654 55.803 -0.016 0.000 1.123 4209 Q CB 0.806 29.527 28.738 -0.028 0.000 1.226 4209 Q HN 0.572 nan 8.270 nan 0.000 0.454 4210 G N 1.932 110.755 108.800 0.039 0.000 2.363 4210 G HA2 -0.254 3.707 3.960 0.001 0.000 0.286 4210 G HA3 -0.254 3.707 3.960 0.001 0.000 0.286 4210 G C -0.455 174.481 174.900 0.060 0.000 0.975 4210 G CA 0.252 45.386 45.100 0.056 0.000 1.309 4210 G HN 0.309 nan 8.290 nan 0.000 0.491 4211 L N 0.342 121.605 121.223 0.066 0.000 2.455 4211 L HA 0.544 4.885 4.340 0.001 0.000 0.264 4211 L C 0.595 177.529 176.870 0.106 0.000 0.968 4211 L CA -1.199 53.698 54.840 0.096 0.000 0.827 4211 L CB 1.899 44.017 42.059 0.099 0.000 1.317 4211 L HN 0.246 nan 8.230 nan 0.000 0.407 4212 R N 2.063 122.634 120.500 0.118 0.000 2.390 4212 R HA 0.801 5.142 4.340 0.001 0.000 0.291 4212 R C -0.504 175.876 176.300 0.133 0.000 1.070 4212 R CA -0.422 55.739 56.100 0.103 0.000 1.014 4212 R CB 1.508 31.851 30.300 0.073 0.000 1.007 4212 R HN 0.700 nan 8.270 nan 0.000 0.466 4213 A N 1.050 123.933 122.820 0.105 0.000 2.594 4213 A HA 0.700 5.021 4.320 0.001 0.000 0.296 4213 A C -0.982 176.644 177.584 0.069 0.000 1.061 4213 A CA -0.369 51.735 52.037 0.112 0.000 0.689 4213 A CB 2.162 21.229 19.000 0.111 0.000 1.280 4213 A HN 0.784 nan 8.150 nan 0.000 0.406 4214 G N -0.460 108.376 108.800 0.060 0.000 2.725 4214 G HA2 0.797 4.757 3.960 0.001 0.000 0.288 4214 G HA3 0.797 4.757 3.960 0.001 0.000 0.288 4214 G C -1.049 173.870 174.900 0.033 0.000 1.399 4214 G CA -0.059 45.063 45.100 0.036 0.000 0.859 4214 G HN 1.871 nan 8.290 nan 0.000 0.479 4215 M N 0.969 120.581 119.600 0.021 0.000 2.234 4215 M HA 0.610 5.091 4.480 0.001 0.000 0.267 4215 M C -1.996 174.310 176.300 0.010 0.000 1.022 4215 M CA -0.667 54.642 55.300 0.016 0.000 0.993 4215 M CB 1.950 34.558 32.600 0.014 0.000 1.836 4215 M HN 0.618 nan 8.290 nan 0.000 0.479 4216 V N 4.485 124.404 119.914 0.008 0.000 2.547 4216 V HA 1.016 5.136 4.120 0.001 0.000 0.299 4216 V C -0.860 175.235 176.094 0.001 0.000 1.040 4216 V CA 0.117 62.420 62.300 0.005 0.000 0.913 4216 V CB 1.657 33.483 31.823 0.004 0.000 0.992 4216 V HN 1.038 nan 8.190 nan 0.000 0.449 4217 A N 4.464 127.281 122.820 -0.004 0.000 2.408 4217 A HA 0.790 5.111 4.320 0.001 0.000 0.295 4217 A C -0.103 177.469 177.584 -0.020 0.000 1.040 4217 A CA -0.055 51.974 52.037 -0.012 0.000 0.707 4217 A CB 1.458 20.448 19.000 -0.017 0.000 1.235 4217 A HN 1.318 nan 8.150 nan 0.000 0.418 4218 G N 0.583 109.372 108.800 -0.019 0.000 2.339 4218 G HA2 0.497 4.457 3.960 0.001 0.000 0.287 4218 G HA3 0.497 4.457 3.960 0.001 0.000 0.287 4218 G C -0.083 174.792 174.900 -0.040 0.000 1.163 4218 G CA -0.147 44.938 45.100 -0.025 0.000 0.872 4218 G HN 1.616 nan 8.290 nan 0.000 0.464 4219 V N 6.308 126.187 119.914 -0.058 0.000 2.352 4219 V HA 0.166 4.287 4.120 0.001 0.000 0.253 4219 V C 1.403 177.465 176.094 -0.054 0.000 1.083 4219 V CA -0.327 61.932 62.300 -0.068 0.000 0.993 4219 V CB -0.712 31.044 31.823 -0.110 0.000 1.111 4219 V HN 0.640 nan 8.190 nan 0.000 0.490 4220 I N 5.633 126.178 120.570 -0.042 0.000 2.353 4220 I HA 0.127 4.297 4.170 0.001 0.000 0.248 4220 I C 0.507 176.606 176.117 -0.031 0.000 1.119 4220 I CA 1.101 62.379 61.300 -0.036 0.000 1.417 4220 I CB -0.358 37.626 38.000 -0.028 0.000 1.078 4220 I HN 0.458 nan 8.210 nan 0.000 0.421 4221 V N -0.983 118.913 119.914 -0.029 0.000 3.160 4221 V HA 0.611 4.732 4.120 0.001 0.000 0.310 4221 V C -1.050 175.024 176.094 -0.033 0.000 1.181 4221 V CA -0.844 61.441 62.300 -0.024 0.000 1.047 4221 V CB 1.633 33.449 31.823 -0.011 0.000 1.068 4221 V HN 0.380 nan 8.190 nan 0.000 0.441 4222 N N 0.233 118.916 118.700 -0.027 0.000 2.616 4222 N HA 0.351 5.091 4.740 0.001 0.000 0.281 4222 N C 0.217 175.717 175.510 -0.018 0.000 1.145 4222 N CA -0.496 52.534 53.050 -0.033 0.000 0.919 4222 N CB 2.357 40.815 38.487 -0.049 0.000 1.509 4222 N HN 0.625 nan 8.380 nan 0.000 0.537 4223 R N 0.858 121.352 120.500 -0.009 0.000 2.091 4223 R HA -0.006 4.334 4.340 0.001 0.000 0.238 4223 R C 1.535 177.837 176.300 0.003 0.000 1.136 4223 R CA 1.961 58.062 56.100 0.001 0.000 0.959 4223 R CB -0.891 29.416 30.300 0.012 0.000 0.856 4223 R HN 0.681 nan 8.270 nan 0.000 0.437 4224 T N 0.543 115.096 114.554 -0.000 0.000 2.634 4224 T HA -0.245 4.105 4.350 0.001 0.000 0.256 4224 T C 0.894 175.598 174.700 0.006 0.000 1.131 4224 T CA 1.734 63.836 62.100 0.003 0.000 1.149 4224 T CB -0.208 68.655 68.868 -0.008 0.000 0.849 4224 T HN 0.147 nan 8.240 nan 0.000 0.457 4225 Q N 0.705 120.507 119.800 0.003 0.000 2.193 4225 Q HA 0.268 4.608 4.340 0.001 0.000 0.246 4225 Q C 0.441 176.445 176.000 0.006 0.000 0.959 4225 Q CA -0.376 55.431 55.803 0.006 0.000 0.904 4225 Q CB 1.347 30.088 28.738 0.006 0.000 1.238 4225 Q HN 0.659 nan 8.270 nan 0.000 0.469 4226 Q N -0.133 119.672 119.800 0.008 0.000 2.296 4226 Q HA 0.272 4.613 4.340 0.001 0.000 0.273 4226 Q C -0.355 175.648 176.000 0.006 0.000 0.900 4226 Q CA -0.080 55.727 55.803 0.008 0.000 0.993 4226 Q CB 0.263 29.007 28.738 0.009 0.000 1.132 4226 Q HN 0.381 nan 8.270 nan 0.000 0.439 4227 E N 2.040 122.243 120.200 0.005 0.000 2.227 4227 E HA 0.144 4.494 4.350 0.001 0.000 0.282 4227 E C 0.029 176.630 176.600 0.003 0.000 1.015 4227 E CA -0.984 55.418 56.400 0.004 0.000 0.823 4227 E CB 0.779 30.481 29.700 0.003 0.000 1.081 4227 E HN 0.470 nan 8.360 nan 0.000 0.396 4228 I N 4.018 124.590 120.570 0.003 0.000 2.671 4228 I HA 0.129 4.299 4.170 0.001 0.000 0.285 4228 I C -2.012 174.106 176.117 0.000 0.000 1.148 4228 I CA -1.729 59.572 61.300 0.003 0.000 1.386 4228 I CB -0.666 37.336 38.000 0.003 0.000 1.406 4228 I HN 0.395 nan 8.210 nan 0.000 0.540 4229 P HA 0.171 nan 4.420 nan 0.000 0.277 4229 P C -0.285 177.012 177.300 -0.005 0.000 1.354 4229 P CA -0.273 62.825 63.100 -0.004 0.000 0.891 4229 P CB 0.038 31.735 31.700 -0.004 0.000 1.058 4230 N N 1.736 120.431 118.700 -0.007 0.000 2.307 4230 N HA 0.098 4.838 4.740 0.001 0.000 0.230 4230 N C 0.934 176.437 175.510 -0.013 0.000 1.297 4230 N CA -0.694 52.351 53.050 -0.008 0.000 0.884 4230 N CB 0.588 39.070 38.487 -0.009 0.000 1.115 4230 N HN 0.259 nan 8.380 nan 0.000 0.436 4231 A N 0.175 122.987 122.820 -0.013 0.000 2.095 4231 A HA -0.098 4.222 4.320 0.001 0.000 0.212 4231 A C 1.957 179.525 177.584 -0.026 0.000 1.162 4231 A CA 0.562 52.589 52.037 -0.017 0.000 0.753 4231 A CB -0.628 18.363 19.000 -0.014 0.000 0.840 4231 A HN 0.919 nan 8.150 nan 0.000 0.468 4232 E N 0.661 120.846 120.200 -0.025 0.000 2.026 4232 E HA -0.260 4.090 4.350 0.001 0.000 0.206 4232 E C 1.788 178.358 176.600 -0.049 0.000 1.028 4232 E CA 2.107 58.488 56.400 -0.032 0.000 0.845 4232 E CB -1.384 28.302 29.700 -0.023 0.000 0.772 4232 E HN 0.487 nan 8.360 nan 0.000 0.462 4233 T N -0.238 114.288 114.554 -0.047 0.000 2.833 4233 T HA -0.118 4.232 4.350 0.001 0.000 0.269 4233 T C 1.922 176.578 174.700 -0.074 0.000 1.054 4233 T CA 1.473 63.534 62.100 -0.065 0.000 1.135 4233 T CB -0.327 68.515 68.868 -0.043 0.000 0.869 4233 T HN 0.090 nan 8.240 nan 0.000 0.466 4234 M N 0.289 119.857 119.600 -0.053 0.000 2.435 4234 M HA -0.008 4.472 4.480 0.001 0.000 0.262 4234 M C 2.431 178.694 176.300 -0.062 0.000 1.065 4234 M CA 1.154 56.424 55.300 -0.049 0.000 1.076 4234 M CB -0.124 32.456 32.600 -0.033 0.000 1.403 4234 M HN 0.149 nan 8.290 nan 0.000 0.454 4235 K N -0.155 120.201 120.400 -0.074 0.000 2.367 4235 K HA 0.044 4.364 4.320 0.001 0.000 0.198 4235 K C 1.542 178.063 176.600 -0.131 0.000 1.132 4235 K CA 0.594 56.831 56.287 -0.083 0.000 0.941 4235 K CB 0.137 32.599 32.500 -0.063 0.000 1.052 4235 K HN 0.326 nan 8.250 nan 0.000 0.507 4236 Q N 0.143 119.846 119.800 -0.162 0.000 1.948 4236 Q HA -0.144 4.196 4.340 0.001 0.000 0.205 4236 Q C 1.920 177.605 176.000 -0.525 0.000 0.992 4236 Q CA 2.542 58.169 55.803 -0.292 0.000 0.849 4236 Q CB -0.579 28.022 28.738 -0.228 0.000 0.918 4236 Q HN 0.243 nan 8.270 nan 0.000 0.421 4237 T N 0.299 114.629 114.554 -0.373 0.000 2.822 4237 T HA -0.256 4.094 4.350 0.001 0.000 0.270 4237 T C 1.663 176.262 174.700 -0.169 0.000 1.064 4237 T CA 1.702 63.636 62.100 -0.277 0.000 1.131 4237 T CB -0.160 68.650 68.868 -0.096 0.000 0.858 4237 T HN 0.389 nan 8.240 nan 0.000 0.483 4238 E N -0.083 120.027 120.200 -0.150 0.000 2.017 4238 E HA -0.111 4.239 4.350 0.001 0.000 0.193 4238 E C 2.374 178.936 176.600 -0.064 0.000 0.997 4238 E CA 1.490 57.840 56.400 -0.083 0.000 0.804 4238 E CB -0.303 29.352 29.700 -0.076 0.000 0.757 4238 E HN 0.525 nan 8.360 nan 0.000 0.448 4239 S N -0.035 115.605 115.700 -0.101 0.000 2.392 4239 S HA -0.219 4.251 4.470 0.001 0.000 0.232 4239 S C 1.631 176.279 174.600 0.081 0.000 1.041 4239 S CA 1.596 59.777 58.200 -0.032 0.000 1.026 4239 S CB -0.615 62.559 63.200 -0.044 0.000 0.845 4239 S HN 0.476 nan 8.310 nan 0.000 0.465 4240 H N 0.480 119.537 119.070 -0.022 0.000 2.428 4240 H HA 0.120 4.676 4.556 0.001 0.000 0.296 4240 H C 2.361 177.677 175.328 -0.020 0.000 1.062 4240 H CA 0.654 56.690 56.048 -0.019 0.000 1.350 4240 H CB -0.060 29.693 29.762 -0.015 0.000 1.403 4240 H HN 0.465 nan 8.280 nan 0.000 0.533 4241 A N 0.734 123.610 122.820 0.093 0.000 2.067 4241 A HA -0.038 4.282 4.320 0.001 0.000 0.217 4241 A C 2.381 179.976 177.584 0.019 0.000 1.156 4241 A CA 0.739 52.800 52.037 0.039 0.000 0.683 4241 A CB -0.231 18.775 19.000 0.010 0.000 0.808 4241 A HN 0.187 nan 8.150 nan 0.000 0.455 4242 V N -0.148 119.775 119.914 0.015 0.000 2.649 4242 V HA -0.136 3.984 4.120 0.001 0.000 0.248 4242 V C 2.179 178.274 176.094 0.002 0.000 1.054 4242 V CA 1.772 64.070 62.300 -0.004 0.000 1.073 4242 V CB -0.612 31.199 31.823 -0.020 0.000 0.699 4242 V HN 0.463 nan 8.190 nan 0.000 0.463 4243 K N 0.341 120.755 120.400 0.024 0.000 2.097 4243 K HA 0.014 4.335 4.320 0.001 0.000 0.205 4243 K C 2.097 178.698 176.600 0.000 0.000 1.050 4243 K CA 1.366 57.661 56.287 0.013 0.000 0.938 4243 K CB -0.240 32.274 32.500 0.024 0.000 0.718 4243 K HN 0.387 nan 8.250 nan 0.000 0.442 4244 I N 1.274 121.848 120.570 0.007 0.000 2.179 4244 I HA -0.277 3.893 4.170 0.001 0.000 0.242 4244 I C 2.397 178.508 176.117 -0.010 0.000 1.088 4244 I CA 1.306 62.605 61.300 -0.003 0.000 1.357 4244 I CB -0.625 37.379 38.000 0.005 0.000 1.051 4244 I HN -0.013 nan 8.210 nan 0.000 0.409 4245 V N -1.214 118.696 119.914 -0.008 0.000 2.307 4245 V HA -0.163 3.958 4.120 0.001 0.000 0.245 4245 V C 2.413 178.496 176.094 -0.018 0.000 1.045 4245 V CA 1.336 63.628 62.300 -0.012 0.000 1.024 4245 V CB -1.214 30.604 31.823 -0.010 0.000 0.651 4245 V HN 0.200 nan 8.190 nan 0.000 0.449 4246 V N 0.372 120.275 119.914 -0.018 0.000 2.282 4246 V HA -0.260 3.861 4.120 0.001 0.000 0.249 4246 V C 2.744 178.825 176.094 -0.022 0.000 1.057 4246 V CA 2.509 64.796 62.300 -0.022 0.000 1.032 4246 V CB -0.862 30.947 31.823 -0.023 0.000 0.645 4246 V HN 0.534 nan 8.190 nan 0.000 0.447 4247 E N -0.326 119.862 120.200 -0.020 0.000 2.418 4247 E HA 0.004 4.354 4.350 0.001 0.000 0.197 4247 E C 1.972 178.557 176.600 -0.026 0.000 1.026 4247 E CA 0.930 57.317 56.400 -0.022 0.000 0.862 4247 E CB -0.240 29.446 29.700 -0.023 0.000 0.799 4247 E HN 0.596 nan 8.360 nan 0.000 0.518 4248 A N -0.226 122.579 122.820 -0.026 0.000 2.044 4248 A HA 0.293 4.613 4.320 0.001 0.000 0.213 4248 A C 2.184 179.749 177.584 -0.031 0.000 1.169 4248 A CA 0.901 52.920 52.037 -0.030 0.000 0.724 4248 A CB -0.134 18.849 19.000 -0.028 0.000 0.840 4248 A HN 0.247 nan 8.150 nan 0.000 0.463 4249 A N 0.172 122.975 122.820 -0.029 0.000 1.929 4249 A HA -0.088 4.232 4.320 0.001 0.000 0.216 4249 A C 2.151 179.716 177.584 -0.031 0.000 1.176 4249 A CA 1.432 53.449 52.037 -0.033 0.000 0.628 4249 A CB -0.476 18.504 19.000 -0.034 0.000 0.816 4249 A HN 0.496 nan 8.150 nan 0.000 0.444 4250 R N -0.265 120.219 120.500 -0.027 0.000 2.139 4250 R HA -0.151 4.189 4.340 0.001 0.000 0.243 4250 R C 2.235 178.520 176.300 -0.024 0.000 1.145 4250 R CA 1.711 57.797 56.100 -0.024 0.000 0.976 4250 R CB -0.181 30.106 30.300 -0.021 0.000 0.866 4250 R HN 0.535 nan 8.270 nan 0.000 0.449 4251 R N -0.187 120.296 120.500 -0.028 0.000 2.100 4251 R HA 0.019 4.359 4.340 0.001 0.000 0.220 4251 R C 1.931 178.214 176.300 -0.028 0.000 1.091 4251 R CA 0.816 56.898 56.100 -0.029 0.000 0.986 4251 R CB -0.060 30.218 30.300 -0.037 0.000 0.888 4251 R HN 0.244 nan 8.270 nan 0.000 0.444 4252 L N 1.422 122.626 121.223 -0.031 0.000 2.675 4252 L HA 0.115 4.455 4.340 0.001 0.000 0.239 4252 L C 0.649 177.502 176.870 -0.029 0.000 1.151 4252 L CA 0.173 54.995 54.840 -0.030 0.000 0.905 4252 L CB -0.278 41.761 42.059 -0.034 0.000 1.057 4252 L HN 0.052 nan 8.230 nan 0.000 0.435 4253 L N 0.000 121.207 121.223 -0.027 0.000 2.949 4253 L HA 0.000 4.340 4.340 0.001 0.000 0.249 4253 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 4253 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 4253 L HN 0.000 nan 8.230 nan 0.000 0.502