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 2i8a_1_D DATA FIRST_RESID 4003 DATA SEQUENCE KSDVFHLGLT KNDLQGAQLA IVPGDPERVE KIAALMDKPV KLASHREFTS DATA SEQUENCE WRAELDGKAV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPMEFPAVA DFACTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRRFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQQEIPNXX XXXXXESHAV KIVVEAARRL DATA SEQUENCE L 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4003 K C 0.000 176.590 176.600 -0.017 0.000 0.988 4003 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 4003 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 4004 S N 0.767 116.443 115.700 -0.039 0.000 2.543 4004 S HA 0.272 4.742 4.470 0.000 0.000 0.271 4004 S C -0.888 173.660 174.600 -0.086 0.000 1.148 4004 S CA -0.601 57.569 58.200 -0.051 0.000 0.914 4004 S CB 1.223 64.387 63.200 -0.060 0.000 1.096 4004 S HN 0.582 nan 8.310 nan 0.000 0.471 4005 D N 1.730 122.078 120.400 -0.085 0.000 2.340 4005 D HA 0.148 4.788 4.640 0.000 0.000 0.220 4005 D C 0.813 177.005 176.300 -0.179 0.000 1.039 4005 D CA 0.875 54.806 54.000 -0.115 0.000 0.866 4005 D CB 0.527 41.280 40.800 -0.078 0.000 0.913 4005 D HN 0.488 nan 8.370 nan 0.000 0.523 4006 V N -3.518 116.290 119.914 -0.176 0.000 3.102 4006 V HA 0.428 4.548 4.120 0.000 0.000 0.312 4006 V C 0.850 176.818 176.094 -0.210 0.000 1.135 4006 V CA -0.959 61.210 62.300 -0.218 0.000 1.022 4006 V CB 1.329 33.101 31.823 -0.085 0.000 1.056 4006 V HN -0.187 nan 8.190 nan 0.000 0.436 4007 F N -0.162 119.744 119.950 -0.073 0.000 2.163 4007 F HA 0.014 4.541 4.527 0.000 0.000 0.297 4007 F C 2.217 177.816 175.800 -0.336 0.000 1.094 4007 F CA 2.365 60.233 58.000 -0.219 0.000 1.290 4007 F CB -0.010 38.812 39.000 -0.296 0.000 1.017 4007 F HN 0.716 nan 8.300 nan 0.000 0.483 4008 H N -1.432 117.700 119.070 0.103 0.000 2.545 4008 H HA 0.187 4.743 4.556 0.000 0.000 0.283 4008 H C 1.905 177.247 175.328 0.023 0.000 0.997 4008 H CA 0.528 56.606 56.048 0.049 0.000 1.269 4008 H CB -0.064 29.689 29.762 -0.016 0.000 1.451 4008 H HN 0.049 nan 8.280 nan 0.000 0.508 4009 L N -0.323 120.939 121.223 0.064 0.000 2.313 4009 L HA 0.147 4.487 4.340 0.000 0.000 0.214 4009 L C 1.146 178.155 176.870 0.230 0.000 1.119 4009 L CA 0.708 55.610 54.840 0.102 0.000 0.809 4009 L CB -0.217 41.841 42.059 -0.000 0.000 0.933 4009 L HN 0.543 nan 8.230 nan 0.000 0.449 4010 G N 1.204 110.065 108.800 0.102 0.000 2.225 4010 G HA2 -0.265 3.695 3.960 0.000 0.000 0.264 4010 G HA3 -0.265 3.695 3.960 0.000 0.000 0.264 4010 G C -0.172 174.797 174.900 0.115 0.000 1.060 4010 G CA 0.044 45.212 45.100 0.114 0.000 0.833 4010 G HN 0.244 nan 8.290 nan 0.000 0.498 4011 L N 0.113 121.367 121.223 0.052 0.000 2.354 4011 L HA 0.816 5.156 4.340 0.000 0.000 0.269 4011 L C 0.760 177.628 176.870 -0.004 0.000 1.005 4011 L CA -0.609 54.247 54.840 0.028 0.000 0.819 4011 L CB 2.358 44.436 42.059 0.031 0.000 1.311 4011 L HN 0.331 nan 8.230 nan 0.000 0.423 4012 T N -2.785 111.764 114.554 -0.008 0.000 2.945 4012 T HA 0.302 4.652 4.350 0.000 0.000 0.286 4012 T C 0.656 175.346 174.700 -0.017 0.000 1.025 4012 T CA -0.814 61.274 62.100 -0.020 0.000 1.039 4012 T CB 2.198 71.054 68.868 -0.020 0.000 1.068 4012 T HN 0.593 nan 8.240 nan 0.000 0.497 4013 K N 1.119 121.506 120.400 -0.021 0.000 2.074 4013 K HA -0.216 4.104 4.320 0.000 0.000 0.209 4013 K C 2.071 178.662 176.600 -0.015 0.000 1.048 4013 K CA 1.904 58.181 56.287 -0.017 0.000 0.926 4013 K CB -0.479 32.009 32.500 -0.019 0.000 0.713 4013 K HN 0.638 nan 8.250 nan 0.000 0.444 4014 N N 0.859 119.549 118.700 -0.016 0.000 2.223 4014 N HA -0.149 4.591 4.740 0.000 0.000 0.185 4014 N C 0.904 176.405 175.510 -0.015 0.000 1.016 4014 N CA 1.557 54.597 53.050 -0.015 0.000 0.863 4014 N CB -0.206 38.272 38.487 -0.016 0.000 0.983 4014 N HN 0.254 nan 8.380 nan 0.000 0.429 4015 D N -0.305 120.086 120.400 -0.015 0.000 2.182 4015 D HA -0.129 4.512 4.640 0.000 0.000 0.201 4015 D C 1.515 177.807 176.300 -0.012 0.000 0.986 4015 D CA 0.671 54.661 54.000 -0.016 0.000 0.847 4015 D CB -0.049 40.743 40.800 -0.013 0.000 0.942 4015 D HN 0.277 nan 8.370 nan 0.000 0.467 4016 L N 0.390 121.607 121.223 -0.010 0.000 2.395 4016 L HA 0.001 4.341 4.340 0.000 0.000 0.218 4016 L C 0.741 177.605 176.870 -0.010 0.000 1.130 4016 L CA 0.525 55.360 54.840 -0.009 0.000 0.826 4016 L CB -0.257 41.794 42.059 -0.012 0.000 0.941 4016 L HN -0.072 nan 8.230 nan 0.000 0.451 4017 Q N 0.019 119.812 119.800 -0.011 0.000 2.453 4017 Q HA -0.264 4.076 4.340 0.000 0.000 0.294 4017 Q C 1.239 177.232 176.000 -0.012 0.000 1.295 4017 Q CA 0.950 56.747 55.803 -0.011 0.000 0.853 4017 Q CB -2.145 26.588 28.738 -0.008 0.000 1.193 4017 Q HN 0.672 nan 8.270 nan 0.000 0.461 4018 G N -2.003 106.788 108.800 -0.015 0.000 2.179 4018 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 4018 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 4018 G C 0.370 175.256 174.900 -0.024 0.000 0.977 4018 G CA 0.395 45.484 45.100 -0.017 0.000 0.641 4018 G HN 1.282 nan 8.290 nan 0.000 0.533 4019 A N -0.331 122.472 122.820 -0.027 0.000 2.565 4019 A HA 0.527 4.847 4.320 0.000 0.000 0.237 4019 A C 1.032 178.579 177.584 -0.061 0.000 1.053 4019 A CA 1.512 53.525 52.037 -0.040 0.000 0.755 4019 A CB 0.186 19.165 19.000 -0.036 0.000 0.980 4019 A HN 0.606 nan 8.150 nan 0.000 0.506 4020 Q N 0.686 120.439 119.800 -0.078 0.000 2.140 4020 Q HA 0.351 4.691 4.340 0.000 0.000 0.227 4020 Q C -0.607 175.289 176.000 -0.173 0.000 0.798 4020 Q CA -0.008 55.731 55.803 -0.106 0.000 0.987 4020 Q CB 0.751 29.447 28.738 -0.071 0.000 1.161 4020 Q HN 0.729 nan 8.270 nan 0.000 0.480 4021 L N 0.577 121.699 121.223 -0.169 0.000 2.408 4021 L HA 0.830 5.171 4.340 0.000 0.000 0.268 4021 L C -1.756 174.991 176.870 -0.206 0.000 0.986 4021 L CA -0.673 54.040 54.840 -0.212 0.000 0.820 4021 L CB 1.721 43.706 42.059 -0.123 0.000 1.303 4021 L HN -0.075 nan 8.230 nan 0.000 0.411 4022 A N 5.599 128.246 122.820 -0.289 0.000 2.355 4022 A HA 0.741 5.061 4.320 0.000 0.000 0.317 4022 A C -1.010 176.548 177.584 -0.045 0.000 1.094 4022 A CA -0.560 51.386 52.037 -0.150 0.000 0.764 4022 A CB 1.145 20.050 19.000 -0.159 0.000 1.230 4022 A HN 0.670 nan 8.150 nan 0.000 0.448 4023 I N 2.390 122.967 120.570 0.011 0.000 2.331 4023 I HA 0.389 4.559 4.170 0.000 0.000 0.292 4023 I C -0.297 175.865 176.117 0.076 0.000 0.998 4023 I CA -0.672 60.652 61.300 0.039 0.000 1.267 4023 I CB 1.854 39.866 38.000 0.020 0.000 1.386 4023 I HN 0.454 nan 8.210 nan 0.000 0.476 4024 V N 5.404 125.376 119.914 0.097 0.000 2.276 4024 V HA 0.485 4.605 4.120 0.000 0.000 0.268 4024 V C -2.549 173.594 176.094 0.081 0.000 1.032 4024 V CA -1.856 60.515 62.300 0.117 0.000 0.810 4024 V CB 0.310 32.238 31.823 0.175 0.000 1.060 4024 V HN 0.459 nan 8.190 nan 0.000 0.446 4025 P HA 0.312 nan 4.420 nan 0.000 0.276 4025 P C 0.977 178.304 177.300 0.044 0.000 1.261 4025 P CA 0.281 63.405 63.100 0.040 0.000 0.800 4025 P CB 1.836 33.548 31.700 0.020 0.000 1.066 4026 G N -0.198 108.617 108.800 0.026 0.000 2.411 4026 G HA2 -0.072 3.888 3.960 0.000 0.000 0.213 4026 G HA3 -0.072 3.888 3.960 0.000 0.000 0.213 4026 G C 0.251 175.152 174.900 0.000 0.000 1.166 4026 G CA 0.438 45.548 45.100 0.017 0.000 0.802 4026 G HN 0.515 nan 8.290 nan 0.000 0.533 4027 D N 0.473 120.869 120.400 -0.006 0.000 2.313 4027 D HA 0.257 4.897 4.640 0.000 0.000 0.239 4027 D C -1.105 175.189 176.300 -0.010 0.000 1.142 4027 D CA -2.550 51.438 54.000 -0.020 0.000 0.847 4027 D CB 2.107 42.891 40.800 -0.027 0.000 1.082 4027 D HN -0.023 nan 8.370 nan 0.000 0.480 4028 P HA -0.176 nan 4.420 nan 0.000 0.217 4028 P C 0.636 177.942 177.300 0.010 0.000 1.148 4028 P CA 1.163 64.273 63.100 0.016 0.000 0.828 4028 P CB 0.363 32.066 31.700 0.005 0.000 0.783 4029 E N -0.442 119.751 120.200 -0.012 0.000 2.268 4029 E HA -0.159 4.191 4.350 0.000 0.000 0.195 4029 E C 2.188 178.756 176.600 -0.054 0.000 0.995 4029 E CA 0.511 56.897 56.400 -0.024 0.000 0.836 4029 E CB -0.330 29.355 29.700 -0.026 0.000 0.763 4029 E HN 0.144 nan 8.360 nan 0.000 0.491 4030 R N 0.737 121.206 120.500 -0.053 0.000 2.240 4030 R HA -0.037 4.303 4.340 0.000 0.000 0.203 4030 R C 1.886 178.117 176.300 -0.115 0.000 1.011 4030 R CA 0.346 56.403 56.100 -0.073 0.000 1.007 4030 R CB 0.008 30.280 30.300 -0.045 0.000 0.911 4030 R HN -0.035 nan 8.270 nan 0.000 0.468 4031 V N 0.980 120.829 119.914 -0.109 0.000 2.255 4031 V HA -0.288 3.832 4.120 0.000 0.000 0.247 4031 V C 2.241 178.072 176.094 -0.440 0.000 1.051 4031 V CA 2.368 64.573 62.300 -0.158 0.000 1.018 4031 V CB -0.608 31.206 31.823 -0.014 0.000 0.641 4031 V HN 0.517 nan 8.190 nan 0.000 0.445 4032 E N 0.304 120.117 120.200 -0.644 0.000 2.097 4032 E HA -0.292 4.058 4.350 0.000 0.000 0.196 4032 E C 2.254 178.464 176.600 -0.651 0.000 1.000 4032 E CA 1.710 57.449 56.400 -1.101 0.000 0.804 4032 E CB -0.101 29.150 29.700 -0.749 0.000 0.740 4032 E HN 0.610 nan 8.360 nan 0.000 0.454 4033 K N 0.136 120.320 120.400 -0.361 0.000 2.044 4033 K HA -0.173 4.147 4.320 0.000 0.000 0.210 4033 K C 2.262 178.744 176.600 -0.197 0.000 1.049 4033 K CA 1.812 57.963 56.287 -0.226 0.000 0.927 4033 K CB -0.238 32.176 32.500 -0.144 0.000 0.713 4033 K HN 0.269 nan 8.250 nan 0.000 0.443 4034 I N 0.889 121.347 120.570 -0.187 0.000 2.252 4034 I HA -0.228 3.942 4.170 0.000 0.000 0.245 4034 I C 2.515 178.556 176.117 -0.126 0.000 1.102 4034 I CA 0.962 62.188 61.300 -0.122 0.000 1.385 4034 I CB -0.362 37.589 38.000 -0.083 0.000 1.064 4034 I HN 0.146 nan 8.210 nan 0.000 0.414 4035 A N 0.762 123.462 122.820 -0.199 0.000 1.972 4035 A HA -0.115 4.205 4.320 0.000 0.000 0.219 4035 A C 2.481 179.998 177.584 -0.111 0.000 1.169 4035 A CA 1.649 53.605 52.037 -0.134 0.000 0.635 4035 A CB -0.696 18.208 19.000 -0.160 0.000 0.810 4035 A HN 0.430 nan 8.150 nan 0.000 0.446 4036 A N -0.372 122.335 122.820 -0.188 0.000 2.067 4036 A HA 0.079 4.399 4.320 0.000 0.000 0.219 4036 A C 1.874 179.422 177.584 -0.059 0.000 1.158 4036 A CA 1.087 53.053 52.037 -0.117 0.000 0.661 4036 A CB -0.496 18.414 19.000 -0.149 0.000 0.801 4036 A HN 0.483 nan 8.150 nan 0.000 0.452 4037 L N -1.193 119.995 121.223 -0.059 0.000 2.610 4037 L HA 0.093 4.433 4.340 0.000 0.000 0.232 4037 L C 0.881 177.741 176.870 -0.017 0.000 1.149 4037 L CA 0.123 54.943 54.840 -0.033 0.000 0.872 4037 L CB -0.408 41.631 42.059 -0.033 0.000 0.992 4037 L HN 0.433 nan 8.230 nan 0.000 0.447 4038 M N -1.611 117.984 119.600 -0.010 0.000 2.852 4038 M HA 0.302 4.782 4.480 0.000 0.000 0.301 4038 M C -0.744 175.567 176.300 0.019 0.000 1.229 4038 M CA -0.819 54.485 55.300 0.006 0.000 0.832 4038 M CB 1.599 34.206 32.600 0.012 0.000 1.726 4038 M HN -0.264 nan 8.290 nan 0.000 0.497 4039 D N 0.396 120.810 120.400 0.023 0.000 2.283 4039 D HA 0.230 4.870 4.640 0.000 0.000 0.248 4039 D C -0.711 175.617 176.300 0.046 0.000 1.072 4039 D CA 0.400 54.417 54.000 0.029 0.000 0.929 4039 D CB 0.657 41.469 40.800 0.020 0.000 1.182 4039 D HN 0.435 nan 8.370 nan 0.000 0.433 4040 K N 0.398 120.828 120.400 0.050 0.000 3.451 4040 K HA -0.132 4.188 4.320 0.000 0.000 0.273 4040 K C -2.318 174.341 176.600 0.098 0.000 0.944 4040 K CA 0.220 56.543 56.287 0.060 0.000 0.734 4040 K CB -1.170 31.354 32.500 0.039 0.000 1.437 4040 K HN 0.392 nan 8.250 nan 0.000 0.454 4041 P HA 0.180 nan 4.420 nan 0.000 0.281 4041 P C -0.502 176.994 177.300 0.327 0.000 1.252 4041 P CA -0.225 63.051 63.100 0.293 0.000 0.778 4041 P CB 1.398 33.284 31.700 0.309 0.000 0.895 4042 V N 3.699 123.739 119.914 0.210 0.000 2.623 4042 V HA 0.296 4.416 4.120 0.000 0.000 0.304 4042 V C 0.381 176.080 176.094 -0.658 0.000 1.054 4042 V CA -0.924 61.264 62.300 -0.185 0.000 0.882 4042 V CB 2.031 33.785 31.823 -0.114 0.000 1.002 4042 V HN 0.484 nan 8.190 nan 0.000 0.424 4043 K N 3.176 122.723 120.400 -1.421 0.000 2.350 4043 K HA 0.406 4.726 4.320 0.000 0.000 0.279 4043 K C 0.118 176.310 176.600 -0.679 0.000 1.027 4043 K CA -0.157 55.139 56.287 -1.652 0.000 0.969 4043 K CB 0.794 32.428 32.500 -1.443 0.000 0.954 4043 K HN 0.650 nan 8.250 nan 0.000 0.474 4044 L N 2.351 123.299 121.223 -0.458 0.000 2.435 4044 L HA 0.341 4.681 4.340 0.000 0.000 0.195 4044 L C 0.362 177.147 176.870 -0.142 0.000 1.072 4044 L CA 0.080 54.795 54.840 -0.207 0.000 0.833 4044 L CB 0.426 42.429 42.059 -0.093 0.000 1.081 4044 L HN 0.737 nan 8.230 nan 0.000 0.485 4045 A N -0.990 121.761 122.820 -0.115 0.000 2.597 4045 A HA 0.606 4.927 4.320 0.000 0.000 0.292 4045 A C -1.256 176.269 177.584 -0.099 0.000 1.057 4045 A CA -0.275 51.701 52.037 -0.101 0.000 0.674 4045 A CB 1.689 20.708 19.000 0.031 0.000 1.278 4045 A HN -0.121 nan 8.150 nan 0.000 0.416 4046 S N 0.830 116.369 115.700 -0.270 0.000 2.776 4046 S HA 0.671 5.141 4.470 0.000 0.000 0.284 4046 S C -1.702 172.674 174.600 -0.372 0.000 1.160 4046 S CA -0.470 57.629 58.200 -0.168 0.000 1.051 4046 S CB 0.389 63.543 63.200 -0.076 0.000 1.037 4046 S HN 0.721 nan 8.310 nan 0.000 0.485 4047 H N 3.523 122.686 119.070 0.155 0.000 2.877 4047 H HA 0.528 5.084 4.556 0.000 0.000 0.347 4047 H C 0.568 175.995 175.328 0.165 0.000 1.042 4047 H CA -0.382 55.764 56.048 0.164 0.000 1.276 4047 H CB 1.580 31.466 29.762 0.208 0.000 1.681 4047 H HN 0.803 nan 8.280 nan 0.000 0.521 4048 R N 0.470 121.083 120.500 0.188 0.000 3.835 4048 R HA -0.227 4.113 4.340 0.000 0.000 0.455 4048 R C 1.091 177.310 176.300 -0.136 0.000 0.241 4048 R CA 1.902 58.014 56.100 0.020 0.000 1.439 4048 R CB -0.733 29.585 30.300 0.031 0.000 0.987 4048 R HN 0.754 nan 8.270 nan 0.000 0.570 4049 E N 1.982 121.917 120.200 -0.442 0.000 2.476 4049 E HA 0.007 4.357 4.350 0.000 0.000 0.191 4049 E C -0.152 176.188 176.600 -0.432 0.000 1.064 4049 E CA 0.643 56.772 56.400 -0.452 0.000 0.866 4049 E CB 0.058 29.473 29.700 -0.476 0.000 0.952 4049 E HN 0.356 nan 8.360 nan 0.000 0.492 4050 F N 1.646 121.651 119.950 0.092 0.000 2.303 4050 F HA 0.297 4.824 4.527 0.000 0.000 0.368 4050 F C 0.206 176.067 175.800 0.101 0.000 1.105 4050 F CA -0.703 57.360 58.000 0.104 0.000 1.153 4050 F CB 1.408 40.489 39.000 0.134 0.000 1.362 4050 F HN -0.315 nan 8.300 nan 0.000 0.511 4051 T N 2.140 116.832 114.554 0.229 0.000 2.767 4051 T HA 0.469 4.819 4.350 0.000 0.000 0.284 4051 T C -0.275 174.579 174.700 0.256 0.000 0.973 4051 T CA -0.733 61.490 62.100 0.205 0.000 0.996 4051 T CB 1.072 70.046 68.868 0.176 0.000 0.927 4051 T HN 0.547 nan 8.240 nan 0.000 0.456 4052 S N 2.450 118.299 115.700 0.248 0.000 2.521 4052 S HA 0.760 5.230 4.470 0.000 0.000 0.295 4052 S C -1.564 173.189 174.600 0.256 0.000 1.098 4052 S CA -1.000 57.348 58.200 0.246 0.000 0.999 4052 S CB 1.159 64.455 63.200 0.160 0.000 1.034 4052 S HN 0.644 nan 8.310 nan 0.000 0.483 4053 W N 1.295 122.613 121.300 0.029 0.000 2.882 4053 W HA 0.673 5.333 4.660 0.000 0.000 0.345 4053 W C 0.250 176.776 176.519 0.011 0.000 1.125 4053 W CA -0.836 56.519 57.345 0.016 0.000 1.167 4053 W CB 1.850 31.317 29.460 0.012 0.000 1.431 4053 W HN 0.754 nan 8.180 nan 0.000 0.543 4054 R N 1.466 122.083 120.500 0.196 0.000 2.664 4054 R HA 0.888 5.228 4.340 0.000 0.000 0.286 4054 R C -0.707 175.688 176.300 0.157 0.000 0.967 4054 R CA -0.377 55.799 56.100 0.127 0.000 0.933 4054 R CB 1.570 31.898 30.300 0.046 0.000 1.146 4054 R HN 0.640 nan 8.270 nan 0.000 0.468 4055 A N 2.551 125.436 122.820 0.108 0.000 2.533 4055 A HA 0.561 4.881 4.320 0.000 0.000 0.293 4055 A C -1.543 176.070 177.584 0.049 0.000 1.228 4055 A CA -0.727 51.365 52.037 0.091 0.000 0.689 4055 A CB 1.701 20.757 19.000 0.093 0.000 1.303 4055 A HN 0.718 nan 8.150 nan 0.000 0.444 4056 E N -0.879 119.344 120.200 0.038 0.000 2.293 4056 E HA 0.600 4.950 4.350 0.000 0.000 0.270 4056 E C -2.069 174.539 176.600 0.014 0.000 0.879 4056 E CA -0.626 55.787 56.400 0.021 0.000 0.756 4056 E CB 2.518 32.228 29.700 0.018 0.000 1.208 4056 E HN 0.332 nan 8.360 nan 0.000 0.428 4057 L N 3.255 124.482 121.223 0.005 0.000 2.441 4057 L HA 0.291 4.631 4.340 0.000 0.000 0.270 4057 L C -1.110 175.758 176.870 -0.003 0.000 0.973 4057 L CA -0.166 54.674 54.840 0.000 0.000 0.842 4057 L CB 1.312 43.369 42.059 -0.004 0.000 1.239 4057 L HN 0.561 nan 8.230 nan 0.000 0.406 4058 D N 4.350 124.748 120.400 -0.002 0.000 2.701 4058 D HA -0.219 4.421 4.640 0.000 0.000 0.235 4058 D C 1.126 177.424 176.300 -0.003 0.000 1.155 4058 D CA 1.445 55.443 54.000 -0.003 0.000 0.649 4058 D CB -0.822 39.975 40.800 -0.005 0.000 1.050 4058 D HN 1.176 nan 8.370 nan 0.000 0.425 4059 G N -0.664 108.136 108.800 -0.001 0.000 2.176 4059 G HA2 -0.340 3.620 3.960 0.000 0.000 0.253 4059 G HA3 -0.340 3.620 3.960 0.000 0.000 0.253 4059 G C 0.213 175.112 174.900 -0.002 0.000 0.979 4059 G CA 0.641 45.741 45.100 -0.001 0.000 0.641 4059 G HN 0.474 nan 8.290 nan 0.000 0.530 4060 K N 0.521 120.919 120.400 -0.004 0.000 2.270 4060 K HA 0.720 5.040 4.320 0.000 0.000 0.255 4060 K C 0.446 177.042 176.600 -0.005 0.000 0.936 4060 K CA -0.176 56.107 56.287 -0.007 0.000 0.809 4060 K CB 2.074 34.567 32.500 -0.012 0.000 1.131 4060 K HN 0.497 nan 8.250 nan 0.000 0.427 4061 A N 1.984 124.800 122.820 -0.006 0.000 2.498 4061 A HA 0.343 4.663 4.320 0.000 0.000 0.239 4061 A C 0.052 177.630 177.584 -0.010 0.000 1.068 4061 A CA -0.281 51.754 52.037 -0.003 0.000 0.766 4061 A CB -0.038 18.959 19.000 -0.005 0.000 1.003 4061 A HN 0.533 nan 8.150 nan 0.000 0.497 4062 V N 0.901 120.815 119.914 0.001 0.000 2.841 4062 V HA 0.670 4.790 4.120 0.000 0.000 0.310 4062 V C -0.602 175.501 176.094 0.016 0.000 1.090 4062 V CA -1.031 61.265 62.300 -0.006 0.000 0.930 4062 V CB 1.697 33.517 31.823 -0.006 0.000 1.014 4062 V HN 0.655 nan 8.190 nan 0.000 0.425 4063 I N 3.642 124.214 120.570 0.003 0.000 2.392 4063 I HA 0.565 4.736 4.170 0.000 0.000 0.295 4063 I C -0.218 175.932 176.117 0.056 0.000 0.985 4063 I CA -0.587 60.736 61.300 0.038 0.000 1.221 4063 I CB 1.886 39.897 38.000 0.019 0.000 1.366 4063 I HN 0.535 nan 8.210 nan 0.000 0.467 4064 V N 5.421 125.399 119.914 0.107 0.000 2.409 4064 V HA 0.427 4.547 4.120 0.000 0.000 0.291 4064 V C -0.325 175.858 176.094 0.148 0.000 1.020 4064 V CA -0.479 61.883 62.300 0.103 0.000 0.848 4064 V CB 2.000 33.867 31.823 0.074 0.000 0.990 4064 V HN 0.902 nan 8.190 nan 0.000 0.430 4065 C N 4.902 124.286 119.300 0.139 0.000 2.608 4065 C HA 0.707 5.167 4.460 0.000 0.000 0.325 4065 C C 0.486 175.582 174.990 0.176 0.000 1.147 4065 C CA -0.367 58.756 59.018 0.176 0.000 1.359 4065 C CB 1.214 29.059 27.740 0.175 0.000 1.912 4065 C HN 1.060 nan 8.230 nan 0.000 0.466 4066 S N 3.122 118.935 115.700 0.188 0.000 2.592 4066 S HA 0.405 4.875 4.470 0.000 0.000 0.271 4066 S C 0.869 175.618 174.600 0.247 0.000 1.326 4066 S CA 0.413 58.709 58.200 0.159 0.000 1.024 4066 S CB 1.328 64.587 63.200 0.099 0.000 0.921 4066 S HN 1.092 nan 8.310 nan 0.000 0.527 4067 T N -1.495 113.164 114.554 0.176 0.000 3.023 4067 T HA 0.516 4.866 4.350 0.000 0.000 0.253 4067 T C 1.180 175.939 174.700 0.099 0.000 1.038 4067 T CA 0.295 62.527 62.100 0.220 0.000 0.962 4067 T CB -0.938 68.008 68.868 0.130 0.000 1.018 4067 T HN 1.894 nan 8.240 nan 0.000 0.521 4068 G N 1.681 110.468 108.800 -0.020 0.000 2.804 4068 G HA2 -0.162 3.798 3.960 0.000 0.000 0.230 4068 G HA3 -0.162 3.798 3.960 0.000 0.000 0.230 4068 G C -0.495 174.383 174.900 -0.038 0.000 1.386 4068 G CA -0.413 44.632 45.100 -0.092 0.000 0.875 4068 G HN 0.661 nan 8.290 nan 0.000 0.557 4069 I N 2.190 122.729 120.570 -0.052 0.000 2.416 4069 I HA 0.515 4.685 4.170 0.000 0.000 0.288 4069 I C 1.106 177.212 176.117 -0.018 0.000 1.051 4069 I CA 1.144 62.426 61.300 -0.031 0.000 1.375 4069 I CB 0.575 38.548 38.000 -0.045 0.000 1.407 4069 I HN 1.922 nan 8.210 nan 0.000 0.516 4070 G N 3.923 112.721 108.800 -0.003 0.000 2.675 4070 G HA2 -0.085 3.875 3.960 0.000 0.000 0.686 4070 G HA3 -0.085 3.875 3.960 0.000 0.000 0.686 4070 G C 0.562 175.464 174.900 0.004 0.000 1.215 4070 G CA -0.501 44.599 45.100 -0.001 0.000 0.777 4070 G HN 0.936 nan 8.290 nan 0.000 0.638 4071 G N 0.794 109.594 108.800 -0.000 0.000 2.529 4071 G HA2 -0.051 3.909 3.960 0.000 0.000 0.219 4071 G HA3 -0.051 3.909 3.960 0.000 0.000 0.219 4071 G C 0.172 175.075 174.900 0.004 0.000 1.177 4071 G CA 2.291 47.391 45.100 -0.000 0.000 0.773 4071 G HN 0.718 nan 8.290 nan 0.000 0.573 4072 P HA -0.131 nan 4.420 nan 0.000 0.214 4072 P C 2.485 179.804 177.300 0.032 0.000 1.163 4072 P CA 2.504 65.600 63.100 -0.007 0.000 0.889 4072 P CB -0.271 31.416 31.700 -0.022 0.000 0.790 4073 S N -2.159 113.573 115.700 0.055 0.000 2.402 4073 S HA -0.113 4.358 4.470 0.000 0.000 0.229 4073 S C 1.932 176.657 174.600 0.209 0.000 1.021 4073 S CA 1.726 60.022 58.200 0.161 0.000 0.974 4073 S CB -1.925 61.321 63.200 0.077 0.000 0.800 4073 S HN 0.088 nan 8.310 nan 0.000 0.484 4074 T N 3.088 117.702 114.554 0.100 0.000 2.746 4074 T HA -0.118 4.232 4.350 0.000 0.000 0.267 4074 T C 2.337 177.027 174.700 -0.016 0.000 1.039 4074 T CA 1.857 63.988 62.100 0.051 0.000 1.142 4074 T CB -0.750 68.118 68.868 0.001 0.000 0.866 4074 T HN 0.801 nan 8.240 nan 0.000 0.444 4075 S N 1.244 116.940 115.700 -0.007 0.000 2.399 4075 S HA -0.056 4.414 4.470 0.000 0.000 0.231 4075 S C 2.064 176.657 174.600 -0.010 0.000 1.022 4075 S CA 0.858 59.057 58.200 -0.003 0.000 0.983 4075 S CB -0.761 62.533 63.200 0.156 0.000 0.803 4075 S HN 0.499 nan 8.310 nan 0.000 0.480 4076 I N 2.072 122.623 120.570 -0.031 0.000 2.202 4076 I HA -0.097 4.074 4.170 0.000 0.000 0.242 4076 I C 3.098 179.085 176.117 -0.216 0.000 1.091 4076 I CA 1.146 62.363 61.300 -0.139 0.000 1.368 4076 I CB -0.639 37.193 38.000 -0.280 0.000 1.058 4076 I HN 0.436 nan 8.210 nan 0.000 0.410 4077 A N 0.243 122.929 122.820 -0.223 0.000 1.902 4077 A HA -0.140 4.180 4.320 0.000 0.000 0.217 4077 A C 2.404 179.938 177.584 -0.082 0.000 1.181 4077 A CA 1.655 53.564 52.037 -0.213 0.000 0.623 4077 A CB -0.911 18.079 19.000 -0.016 0.000 0.818 4077 A HN 0.241 nan 8.150 nan 0.000 0.443 4078 V N 0.123 119.949 119.914 -0.147 0.000 2.307 4078 V HA -0.233 3.887 4.120 0.000 0.000 0.245 4078 V C 2.616 178.606 176.094 -0.174 0.000 1.045 4078 V CA 2.409 64.507 62.300 -0.338 0.000 1.024 4078 V CB -0.719 30.721 31.823 -0.638 0.000 0.651 4078 V HN 0.756 nan 8.190 nan 0.000 0.449 4079 E N 0.984 121.119 120.200 -0.109 0.000 2.038 4079 E HA -0.256 4.094 4.350 0.000 0.000 0.195 4079 E C 2.084 178.702 176.600 0.030 0.000 1.000 4079 E CA 2.069 58.462 56.400 -0.013 0.000 0.803 4079 E CB -0.324 29.404 29.700 0.048 0.000 0.750 4079 E HN 0.670 nan 8.360 nan 0.000 0.448 4080 E N -0.207 119.999 120.200 0.011 0.000 2.150 4080 E HA -0.111 4.239 4.350 0.000 0.000 0.193 4080 E C 2.254 178.881 176.600 0.044 0.000 0.985 4080 E CA 0.936 57.346 56.400 0.016 0.000 0.814 4080 E CB -0.110 29.579 29.700 -0.017 0.000 0.752 4080 E HN 0.310 nan 8.360 nan 0.000 0.466 4081 L N 0.511 121.793 121.223 0.098 0.000 2.056 4081 L HA -0.152 4.188 4.340 0.000 0.000 0.207 4081 L C 2.574 179.559 176.870 0.191 0.000 1.078 4081 L CA 0.913 55.854 54.840 0.169 0.000 0.749 4081 L CB -0.409 41.843 42.059 0.323 0.000 0.901 4081 L HN 0.141 nan 8.230 nan 0.000 0.433 4082 A N -0.463 122.520 122.820 0.271 0.000 1.933 4082 A HA -0.258 4.062 4.320 0.000 0.000 0.218 4082 A C 2.202 179.846 177.584 0.099 0.000 1.175 4082 A CA 1.552 53.719 52.037 0.217 0.000 0.628 4082 A CB -0.457 18.656 19.000 0.189 0.000 0.814 4082 A HN 0.484 nan 8.150 nan 0.000 0.444 4083 Q N -0.678 119.163 119.800 0.068 0.000 2.170 4083 Q HA -0.037 4.303 4.340 0.000 0.000 0.203 4083 Q C 1.530 177.539 176.000 0.015 0.000 0.976 4083 Q CA 1.177 56.998 55.803 0.031 0.000 0.858 4083 Q CB -0.245 28.499 28.738 0.010 0.000 0.907 4083 Q HN 0.682 nan 8.270 nan 0.000 0.433 4084 L N -1.264 119.971 121.223 0.021 0.000 2.591 4084 L HA 0.174 4.514 4.340 0.000 0.000 0.228 4084 L C 1.109 177.980 176.870 0.001 0.000 1.133 4084 L CA 0.452 55.294 54.840 0.005 0.000 0.880 4084 L CB 0.305 42.367 42.059 0.004 0.000 1.033 4084 L HN 0.389 nan 8.230 nan 0.000 0.450 4085 G N -0.406 108.400 108.800 0.010 0.000 2.192 4085 G HA2 -0.180 3.780 3.960 0.000 0.000 0.193 4085 G HA3 -0.180 3.780 3.960 0.000 0.000 0.193 4085 G C 0.224 175.104 174.900 -0.032 0.000 0.999 4085 G CA -0.705 44.392 45.100 -0.005 0.000 0.659 4085 G HN 0.059 nan 8.290 nan 0.000 0.503 4086 I N 1.143 121.683 120.570 -0.051 0.000 2.556 4086 I HA 0.313 4.483 4.170 0.000 0.000 0.284 4086 I C 1.309 177.322 176.117 -0.173 0.000 1.114 4086 I CA 0.256 61.430 61.300 -0.210 0.000 1.418 4086 I CB 0.992 38.736 38.000 -0.426 0.000 1.394 4086 I HN 0.081 nan 8.210 nan 0.000 0.552 4087 R N 2.954 123.324 120.500 -0.218 0.000 2.469 4087 R HA 0.200 4.541 4.340 0.000 0.000 0.250 4087 R C -0.223 176.040 176.300 -0.062 0.000 0.909 4087 R CA 0.218 56.286 56.100 -0.054 0.000 1.050 4087 R CB 0.576 30.866 30.300 -0.018 0.000 1.256 4087 R HN 0.544 nan 8.270 nan 0.000 0.550 4088 T N 1.152 115.534 114.554 -0.286 0.000 2.879 4088 T HA 0.588 4.938 4.350 0.000 0.000 0.290 4088 T C -1.043 173.410 174.700 -0.413 0.000 0.993 4088 T CA -0.307 61.689 62.100 -0.174 0.000 0.975 4088 T CB 1.342 70.149 68.868 -0.102 0.000 0.981 4088 T HN -0.171 nan 8.240 nan 0.000 0.439 4089 F N 2.457 122.404 119.950 -0.006 0.000 2.493 4089 F HA 0.576 5.103 4.527 0.000 0.000 0.329 4089 F C -0.288 175.509 175.800 -0.006 0.000 1.126 4089 F CA -1.081 56.915 58.000 -0.006 0.000 0.937 4089 F CB 1.420 40.412 39.000 -0.013 0.000 1.146 4089 F HN 0.219 nan 8.300 nan 0.000 0.442 4090 L N 4.217 125.520 121.223 0.132 0.000 2.318 4090 L HA 0.505 4.845 4.340 0.000 0.000 0.277 4090 L C -0.037 176.883 176.870 0.083 0.000 1.008 4090 L CA -0.683 54.206 54.840 0.082 0.000 0.846 4090 L CB 1.680 43.758 42.059 0.033 0.000 1.220 4090 L HN 0.604 nan 8.230 nan 0.000 0.423 4091 R N 3.277 123.822 120.500 0.075 0.000 2.390 4091 R HA 0.471 4.811 4.340 0.000 0.000 0.291 4091 R C -0.901 175.423 176.300 0.038 0.000 1.070 4091 R CA -0.475 55.659 56.100 0.058 0.000 1.014 4091 R CB 1.120 31.446 30.300 0.044 0.000 1.007 4091 R HN 0.508 nan 8.270 nan 0.000 0.466 4092 I N 4.066 124.657 120.570 0.034 0.000 2.410 4092 I HA 0.559 4.729 4.170 0.000 0.000 0.286 4092 I C -0.680 175.451 176.117 0.022 0.000 1.009 4092 I CA -0.204 61.110 61.300 0.024 0.000 1.111 4092 I CB 1.594 39.605 38.000 0.018 0.000 1.262 4092 I HN 0.742 nan 8.210 nan 0.000 0.443 4093 G N 4.205 113.018 108.800 0.022 0.000 3.042 4093 G HA2 0.733 4.693 3.960 0.000 0.000 0.278 4093 G HA3 0.733 4.693 3.960 0.000 0.000 0.278 4093 G C -1.051 173.862 174.900 0.022 0.000 1.371 4093 G CA -0.388 44.725 45.100 0.022 0.000 1.009 4093 G HN 0.645 nan 8.290 nan 0.000 0.523 4094 T N -2.849 111.721 114.554 0.026 0.000 2.885 4094 T HA 0.733 5.083 4.350 0.000 0.000 0.285 4094 T C -0.429 174.295 174.700 0.041 0.000 1.019 4094 T CA -0.670 61.448 62.100 0.031 0.000 1.010 4094 T CB 2.055 70.941 68.868 0.030 0.000 1.022 4094 T HN 0.780 nan 8.240 nan 0.000 0.466 4095 T N -0.005 114.573 114.554 0.039 0.000 2.868 4095 T HA 0.676 5.026 4.350 0.000 0.000 0.306 4095 T C -0.574 174.148 174.700 0.036 0.000 1.224 4095 T CA -0.462 61.662 62.100 0.039 0.000 1.012 4095 T CB 1.418 70.303 68.868 0.029 0.000 1.221 4095 T HN 1.154 nan 8.240 nan 0.000 0.499 4096 G N 1.597 110.420 108.800 0.039 0.000 2.384 4096 G HA2 0.645 4.605 3.960 0.000 0.000 0.316 4096 G HA3 0.645 4.605 3.960 0.000 0.000 0.316 4096 G C -0.079 174.841 174.900 0.032 0.000 1.160 4096 G CA -0.246 44.876 45.100 0.036 0.000 0.936 4096 G HN 0.956 nan 8.290 nan 0.000 0.455 4097 A N 2.369 125.192 122.820 0.006 0.000 2.354 4097 A HA 0.566 4.887 4.320 0.000 0.000 0.269 4097 A C 1.078 178.647 177.584 -0.025 0.000 1.109 4097 A CA -0.509 51.510 52.037 -0.029 0.000 0.800 4097 A CB 0.333 19.307 19.000 -0.044 0.000 1.045 4097 A HN 1.287 nan 8.150 nan 0.000 0.489 4098 I N -1.966 118.567 120.570 -0.061 0.000 4.154 4098 I HA 0.246 4.416 4.170 0.000 0.000 0.334 4098 I C -0.214 175.885 176.117 -0.031 0.000 1.371 4098 I CA -0.264 61.012 61.300 -0.040 0.000 1.110 4098 I CB 0.244 38.185 38.000 -0.097 0.000 1.085 4098 I HN 0.334 nan 8.210 nan 0.000 0.398 4099 Q N 2.610 122.381 119.800 -0.049 0.000 2.271 4099 Q HA 0.373 4.713 4.340 0.000 0.000 0.258 4099 Q C -1.786 174.191 176.000 -0.038 0.000 0.936 4099 Q CA -2.148 53.635 55.803 -0.033 0.000 0.909 4099 Q CB 1.719 30.427 28.738 -0.051 0.000 1.253 4099 Q HN 0.025 nan 8.270 nan 0.000 0.440 4100 P HA -0.165 nan 4.420 nan 0.000 0.217 4100 P C 0.448 177.620 177.300 -0.214 0.000 1.148 4100 P CA 1.537 64.564 63.100 -0.121 0.000 0.828 4100 P CB 0.304 31.919 31.700 -0.141 0.000 0.783 4101 H N -1.381 117.664 119.070 -0.042 0.000 2.519 4101 H HA 0.292 4.848 4.556 0.000 0.000 0.289 4101 H C 0.677 175.964 175.328 -0.069 0.000 1.040 4101 H CA -0.166 55.865 56.048 -0.030 0.000 1.165 4101 H CB 0.172 29.931 29.762 -0.005 0.000 1.462 4101 H HN 0.204 nan 8.280 nan 0.000 0.555 4102 I N 2.127 122.658 120.570 -0.064 0.000 2.339 4102 I HA 0.107 4.277 4.170 0.000 0.000 0.290 4102 I C -0.183 175.915 176.117 -0.032 0.000 0.994 4102 I CA -0.701 60.512 61.300 -0.145 0.000 1.191 4102 I CB 1.240 39.065 38.000 -0.292 0.000 1.343 4102 I HN 0.000 nan 8.210 nan 0.000 0.458 4103 N N 4.939 123.663 118.700 0.039 0.000 2.492 4103 N HA 0.325 5.065 4.740 0.000 0.000 0.289 4103 N C -0.433 175.100 175.510 0.040 0.000 1.133 4103 N CA -0.625 52.448 53.050 0.038 0.000 0.961 4103 N CB 1.927 40.449 38.487 0.058 0.000 1.186 4103 N HN 0.177 nan 8.380 nan 0.000 0.493 4104 V N 0.959 120.887 119.914 0.024 0.000 2.617 4104 V HA 0.207 4.327 4.120 0.000 0.000 0.304 4104 V C 1.543 177.653 176.094 0.027 0.000 1.040 4104 V CA 1.561 63.874 62.300 0.022 0.000 1.149 4104 V CB 0.052 31.883 31.823 0.013 0.000 0.914 4104 V HN 1.049 nan 8.190 nan 0.000 0.487 4105 G N 3.756 112.572 108.800 0.027 0.000 2.234 4105 G HA2 -0.190 3.771 3.960 0.000 0.000 0.235 4105 G HA3 -0.190 3.771 3.960 0.000 0.000 0.235 4105 G C -0.012 174.932 174.900 0.073 0.000 0.997 4105 G CA 0.043 45.156 45.100 0.022 0.000 0.623 4105 G HN 0.678 nan 8.290 nan 0.000 0.514 4106 D N 0.105 120.565 120.400 0.099 0.000 2.378 4106 D HA 0.458 5.098 4.640 0.000 0.000 0.238 4106 D C 0.544 176.923 176.300 0.132 0.000 1.180 4106 D CA 0.215 54.304 54.000 0.148 0.000 0.895 4106 D CB 1.483 42.419 40.800 0.225 0.000 1.192 4106 D HN 0.239 nan 8.370 nan 0.000 0.438 4107 V N 2.086 122.080 119.914 0.133 0.000 2.417 4107 V HA 0.338 4.458 4.120 0.000 0.000 0.291 4107 V C -0.016 176.141 176.094 0.106 0.000 1.024 4107 V CA -0.720 61.638 62.300 0.097 0.000 0.861 4107 V CB 1.252 33.115 31.823 0.067 0.000 0.985 4107 V HN 0.268 nan 8.190 nan 0.000 0.436 4108 L N 5.332 126.607 121.223 0.087 0.000 2.313 4108 L HA 0.640 4.980 4.340 0.000 0.000 0.283 4108 L C -0.633 176.264 176.870 0.044 0.000 1.013 4108 L CA -0.811 54.079 54.840 0.083 0.000 0.816 4108 L CB 1.967 44.062 42.059 0.061 0.000 1.236 4108 L HN 0.324 nan 8.230 nan 0.000 0.419 4109 V N 1.835 121.770 119.914 0.035 0.000 2.398 4109 V HA 0.299 4.419 4.120 0.000 0.000 0.286 4109 V C 0.268 176.369 176.094 0.011 0.000 1.026 4109 V CA -0.390 61.918 62.300 0.012 0.000 0.868 4109 V CB 1.771 33.590 31.823 -0.006 0.000 0.982 4109 V HN 0.740 nan 8.190 nan 0.000 0.443 4110 T N 3.407 117.963 114.554 0.004 0.000 2.743 4110 T HA 0.202 4.552 4.350 0.000 0.000 0.293 4110 T C 1.325 176.025 174.700 0.001 0.000 0.945 4110 T CA 0.166 62.265 62.100 -0.001 0.000 1.030 4110 T CB 1.216 70.080 68.868 -0.006 0.000 0.912 4110 T HN 0.965 nan 8.240 nan 0.000 0.483 4111 T N 0.788 115.344 114.554 0.003 0.000 2.937 4111 T HA 0.451 4.802 4.350 0.000 0.000 0.260 4111 T C 0.753 175.460 174.700 0.011 0.000 1.051 4111 T CA 0.319 62.426 62.100 0.012 0.000 1.141 4111 T CB 0.145 69.025 68.868 0.020 0.000 0.879 4111 T HN 0.754 nan 8.240 nan 0.000 0.459 4112 A N -0.096 122.722 122.820 -0.003 0.000 2.601 4112 A HA 0.713 5.034 4.320 0.000 0.000 0.291 4112 A C -0.944 176.622 177.584 -0.029 0.000 1.075 4112 A CA -0.639 51.393 52.037 -0.008 0.000 0.671 4112 A CB 1.330 20.324 19.000 -0.011 0.000 1.277 4112 A HN 0.267 nan 8.150 nan 0.000 0.417 4113 S N -0.430 115.251 115.700 -0.032 0.000 2.526 4113 S HA 0.615 5.085 4.470 0.000 0.000 0.293 4113 S C -0.734 173.816 174.600 -0.084 0.000 1.092 4113 S CA -0.402 57.760 58.200 -0.063 0.000 0.980 4113 S CB 1.377 64.550 63.200 -0.045 0.000 1.048 4113 S HN 1.212 nan 8.310 nan 0.000 0.483 4114 V N 5.191 125.004 119.914 -0.168 0.000 2.521 4114 V HA 0.280 4.400 4.120 0.000 0.000 0.286 4114 V C 0.651 176.658 176.094 -0.144 0.000 1.034 4114 V CA 0.064 62.225 62.300 -0.232 0.000 1.045 4114 V CB 0.359 31.843 31.823 -0.565 0.000 0.974 4114 V HN 0.755 nan 8.190 nan 0.000 0.480 4115 R N 5.271 125.738 120.500 -0.055 0.000 3.266 4115 R HA 0.316 4.657 4.340 0.000 0.000 0.224 4115 R C 0.024 176.356 176.300 0.053 0.000 1.525 4115 R CA -0.134 55.975 56.100 0.015 0.000 1.364 4115 R CB 0.011 30.346 30.300 0.058 0.000 1.276 4115 R HN 0.665 nan 8.270 nan 0.000 0.660 4116 L N 1.943 123.198 121.223 0.053 0.000 2.851 4116 L HA 0.136 4.476 4.340 0.000 0.000 0.237 4116 L C 0.289 177.242 176.870 0.138 0.000 1.257 4116 L CA -0.228 54.710 54.840 0.163 0.000 1.061 4116 L CB -0.709 41.482 42.059 0.221 0.000 1.372 4116 L HN 0.478 nan 8.230 nan 0.000 0.493 4117 D N -1.397 119.061 120.400 0.098 0.000 2.553 4117 D HA 0.324 4.964 4.640 0.000 0.000 0.249 4117 D C 0.678 177.028 176.300 0.083 0.000 1.062 4117 D CA -0.352 53.692 54.000 0.073 0.000 1.085 4117 D CB 1.907 42.733 40.800 0.045 0.000 1.350 4117 D HN -0.072 nan 8.370 nan 0.000 0.575 4118 G N -1.039 107.794 108.800 0.055 0.000 2.724 4118 G HA2 0.234 4.194 3.960 0.000 0.000 0.205 4118 G HA3 0.234 4.194 3.960 0.000 0.000 0.205 4118 G C 1.291 176.197 174.900 0.010 0.000 1.112 4118 G CA 0.604 45.737 45.100 0.056 0.000 0.793 4118 G HN 0.617 nan 8.290 nan 0.000 0.526 4119 A N 1.787 124.571 122.820 -0.060 0.000 1.972 4119 A HA -0.009 4.311 4.320 0.000 0.000 0.219 4119 A C 2.674 180.347 177.584 0.149 0.000 1.169 4119 A CA 2.395 54.358 52.037 -0.123 0.000 0.635 4119 A CB -0.692 18.283 19.000 -0.041 0.000 0.810 4119 A HN 0.735 nan 8.150 nan 0.000 0.446 4120 S N 0.288 116.093 115.700 0.174 0.000 2.383 4120 S HA -0.142 4.328 4.470 0.000 0.000 0.229 4120 S C 1.708 176.466 174.600 0.263 0.000 1.030 4120 S CA 1.551 59.898 58.200 0.246 0.000 1.002 4120 S CB -0.774 62.512 63.200 0.143 0.000 0.829 4120 S HN 0.457 nan 8.310 nan 0.000 0.467 4121 L N 0.757 122.106 121.223 0.210 0.000 2.456 4121 L HA 0.011 4.351 4.340 0.000 0.000 0.224 4121 L C 2.317 179.270 176.870 0.137 0.000 1.148 4121 L CA 0.982 55.927 54.840 0.174 0.000 0.825 4121 L CB -0.665 41.495 42.059 0.168 0.000 0.937 4121 L HN 0.503 nan 8.230 nan 0.000 0.450 4122 H N -1.771 117.231 119.070 -0.114 0.000 2.551 4122 H HA 0.013 4.569 4.556 0.000 0.000 0.266 4122 H C 1.235 176.159 175.328 -0.673 0.000 0.977 4122 H CA 0.645 56.462 56.048 -0.386 0.000 1.163 4122 H CB 0.423 29.890 29.762 -0.492 0.000 1.381 4122 H HN 0.360 nan 8.280 nan 0.000 0.581 4123 F N -0.452 119.519 119.950 0.035 0.000 2.699 4123 F HA 0.432 4.959 4.527 0.000 0.000 0.295 4123 F C 0.819 176.530 175.800 -0.149 0.000 1.052 4123 F CA -0.028 57.935 58.000 -0.062 0.000 1.239 4123 F CB 1.051 40.000 39.000 -0.085 0.000 1.018 4123 F HN -0.043 nan 8.300 nan 0.000 0.627 4124 A N 0.451 123.291 122.820 0.033 0.000 2.589 4124 A HA 0.638 4.958 4.320 0.000 0.000 0.296 4124 A C -2.810 174.795 177.584 0.034 0.000 1.062 4124 A CA -1.417 50.570 52.037 -0.084 0.000 0.686 4124 A CB 0.759 19.521 19.000 -0.397 0.000 1.282 4124 A HN -0.179 nan 8.150 nan 0.000 0.404 4125 P HA 0.159 nan 4.420 nan 0.000 0.273 4125 P C 0.782 178.164 177.300 0.136 0.000 1.250 4125 P CA -0.280 62.871 63.100 0.085 0.000 0.793 4125 P CB 0.495 32.240 31.700 0.074 0.000 1.011 4126 M N 0.847 120.514 119.600 0.112 0.000 2.346 4126 M HA -0.158 4.322 4.480 0.000 0.000 0.263 4126 M C 1.364 177.741 176.300 0.129 0.000 1.064 4126 M CA 1.895 57.266 55.300 0.118 0.000 1.083 4126 M CB -1.184 31.471 32.600 0.091 0.000 1.399 4126 M HN 0.267 nan 8.290 nan 0.000 0.435 4127 E N -0.885 119.391 120.200 0.127 0.000 2.268 4127 E HA -0.031 4.319 4.350 0.000 0.000 0.195 4127 E C 0.169 176.842 176.600 0.122 0.000 0.995 4127 E CA 0.391 56.854 56.400 0.105 0.000 0.836 4127 E CB -0.422 29.329 29.700 0.086 0.000 0.763 4127 E HN 0.477 nan 8.360 nan 0.000 0.491 4128 F N 2.737 122.709 119.950 0.037 0.000 2.495 4128 F HA 0.159 4.686 4.527 0.000 0.000 0.365 4128 F C -1.979 173.841 175.800 0.033 0.000 1.090 4128 F CA -2.784 55.238 58.000 0.037 0.000 1.235 4128 F CB 0.584 39.612 39.000 0.046 0.000 1.119 4128 F HN -0.119 nan 8.300 nan 0.000 0.562 4129 P HA 0.157 nan 4.420 nan 0.000 0.281 4129 P C -1.257 176.072 177.300 0.048 0.000 1.252 4129 P CA -0.415 62.602 63.100 -0.139 0.000 0.778 4129 P CB 1.225 32.778 31.700 -0.246 0.000 0.895 4130 A N 4.023 126.902 122.820 0.098 0.000 3.026 4130 A HA 0.249 4.569 4.320 0.000 0.000 0.272 4130 A C 0.249 177.864 177.584 0.052 0.000 1.782 4130 A CA -0.215 51.885 52.037 0.106 0.000 1.451 4130 A CB -1.011 18.028 19.000 0.066 0.000 1.081 4130 A HN 0.470 nan 8.150 nan 0.000 0.611 4131 V N 2.144 122.093 119.914 0.057 0.000 2.483 4131 V HA 0.702 4.822 4.120 0.000 0.000 0.295 4131 V C 0.627 176.752 176.094 0.052 0.000 1.035 4131 V CA -0.244 62.073 62.300 0.029 0.000 0.896 4131 V CB 1.424 33.240 31.823 -0.011 0.000 0.986 4131 V HN 0.959 nan 8.190 nan 0.000 0.447 4132 A N 4.267 127.112 122.820 0.043 0.000 2.366 4132 A HA 0.351 4.671 4.320 0.000 0.000 0.249 4132 A C 0.106 177.732 177.584 0.071 0.000 1.084 4132 A CA -0.113 51.953 52.037 0.048 0.000 0.794 4132 A CB 0.073 19.090 19.000 0.029 0.000 1.034 4132 A HN 1.029 nan 8.150 nan 0.000 0.491 4133 D N 0.082 120.526 120.400 0.074 0.000 2.425 4133 D HA 0.106 4.746 4.640 0.000 0.000 0.247 4133 D C 0.705 177.070 176.300 0.108 0.000 1.147 4133 D CA 0.039 54.099 54.000 0.100 0.000 0.879 4133 D CB 0.140 40.990 40.800 0.085 0.000 1.179 4133 D HN 0.398 nan 8.370 nan 0.000 0.456 4134 F N 4.138 124.098 119.950 0.015 0.000 2.134 4134 F HA -0.132 4.395 4.527 0.000 0.000 0.299 4134 F C 1.968 177.773 175.800 0.009 0.000 1.097 4134 F CA 1.752 59.757 58.000 0.009 0.000 1.264 4134 F CB -0.214 38.789 39.000 0.005 0.000 1.001 4134 F HN 0.479 nan 8.300 nan 0.000 0.479 4135 A N -0.696 122.121 122.820 -0.004 0.000 1.930 4135 A HA -0.162 4.158 4.320 0.000 0.000 0.217 4135 A C 2.318 179.821 177.584 -0.136 0.000 1.175 4135 A CA 1.600 53.578 52.037 -0.098 0.000 0.627 4135 A CB -1.614 17.408 19.000 0.038 0.000 0.815 4135 A HN 0.558 nan 8.150 nan 0.000 0.443 4136 C N -1.066 118.191 119.300 -0.071 0.000 2.446 4136 C HA -0.061 4.399 4.460 0.000 0.000 0.277 4136 C C 3.033 177.965 174.990 -0.096 0.000 1.275 4136 C CA 1.496 60.480 59.018 -0.057 0.000 1.727 4136 C CB -1.439 26.297 27.740 -0.006 0.000 2.010 4136 C HN 0.640 nan 8.230 nan 0.000 0.486 4137 T N 0.692 115.169 114.554 -0.128 0.000 2.746 4137 T HA -0.168 4.182 4.350 0.000 0.000 0.267 4137 T C 1.789 176.362 174.700 -0.212 0.000 1.039 4137 T CA 2.189 64.203 62.100 -0.144 0.000 1.142 4137 T CB -0.550 68.244 68.868 -0.123 0.000 0.866 4137 T HN 0.592 nan 8.240 nan 0.000 0.444 4138 T N 2.045 116.378 114.554 -0.367 0.000 2.708 4138 T HA -0.038 4.312 4.350 0.000 0.000 0.266 4138 T C 2.431 177.015 174.700 -0.193 0.000 1.037 4138 T CA 1.180 63.066 62.100 -0.357 0.000 1.146 4138 T CB -0.611 67.930 68.868 -0.546 0.000 0.865 4138 T HN 0.443 nan 8.240 nan 0.000 0.435 4139 A N 1.122 123.849 122.820 -0.155 0.000 1.908 4139 A HA -0.037 4.283 4.320 0.000 0.000 0.218 4139 A C 2.297 179.835 177.584 -0.077 0.000 1.181 4139 A CA 1.347 53.327 52.037 -0.094 0.000 0.627 4139 A CB -0.855 18.102 19.000 -0.071 0.000 0.818 4139 A HN 0.482 nan 8.150 nan 0.000 0.445 4140 L N -0.895 120.282 121.223 -0.077 0.000 2.072 4140 L HA -0.119 4.221 4.340 0.000 0.000 0.205 4140 L C 2.519 179.353 176.870 -0.060 0.000 1.079 4140 L CA 0.818 55.624 54.840 -0.056 0.000 0.752 4140 L CB -0.442 41.590 42.059 -0.044 0.000 0.906 4140 L HN 0.237 nan 8.230 nan 0.000 0.436 4141 V N -0.146 119.722 119.914 -0.076 0.000 2.295 4141 V HA -0.270 3.850 4.120 0.000 0.000 0.246 4141 V C 2.369 178.422 176.094 -0.068 0.000 1.049 4141 V CA 1.809 64.066 62.300 -0.072 0.000 1.024 4141 V CB -0.439 31.336 31.823 -0.081 0.000 0.648 4141 V HN 0.450 nan 8.190 nan 0.000 0.447 4142 E N 0.212 120.368 120.200 -0.072 0.000 2.110 4142 E HA -0.195 4.155 4.350 0.000 0.000 0.193 4142 E C 2.295 178.862 176.600 -0.055 0.000 0.988 4142 E CA 1.292 57.655 56.400 -0.061 0.000 0.804 4142 E CB -0.317 29.347 29.700 -0.060 0.000 0.745 4142 E HN 0.605 nan 8.360 nan 0.000 0.458 4143 A N 1.367 124.155 122.820 -0.054 0.000 1.969 4143 A HA -0.055 4.265 4.320 0.000 0.000 0.218 4143 A C 2.361 179.911 177.584 -0.057 0.000 1.169 4143 A CA 1.458 53.466 52.037 -0.049 0.000 0.635 4143 A CB -0.460 18.515 19.000 -0.041 0.000 0.810 4143 A HN 0.285 nan 8.150 nan 0.000 0.445 4144 A N -0.058 122.725 122.820 -0.061 0.000 1.930 4144 A HA -0.137 4.183 4.320 0.000 0.000 0.217 4144 A C 2.086 179.616 177.584 -0.091 0.000 1.175 4144 A CA 1.756 53.747 52.037 -0.076 0.000 0.627 4144 A CB -0.367 18.592 19.000 -0.069 0.000 0.815 4144 A HN 0.545 nan 8.150 nan 0.000 0.443 4145 K N -0.537 119.817 120.400 -0.076 0.000 2.057 4145 K HA -0.092 4.228 4.320 0.000 0.000 0.206 4145 K C 2.440 178.998 176.600 -0.069 0.000 1.050 4145 K CA 1.347 57.591 56.287 -0.071 0.000 0.935 4145 K CB -0.223 32.243 32.500 -0.057 0.000 0.715 4145 K HN 0.427 nan 8.250 nan 0.000 0.439 4146 S N 0.702 116.365 115.700 -0.061 0.000 2.368 4146 S HA -0.115 4.355 4.470 0.000 0.000 0.225 4146 S C 1.900 176.462 174.600 -0.063 0.000 1.030 4146 S CA 1.034 59.202 58.200 -0.053 0.000 0.999 4146 S CB -0.064 63.110 63.200 -0.043 0.000 0.844 4146 S HN 0.113 nan 8.310 nan 0.000 0.459 4147 I N 1.097 121.618 120.570 -0.082 0.000 2.406 4147 I HA 0.212 4.383 4.170 0.000 0.000 0.249 4147 I C 1.258 177.272 176.117 -0.171 0.000 1.122 4147 I CA 1.113 62.350 61.300 -0.105 0.000 1.431 4147 I CB -0.649 37.291 38.000 -0.099 0.000 1.087 4147 I HN 0.489 nan 8.210 nan 0.000 0.424 4148 G N 0.960 109.646 108.800 -0.191 0.000 2.929 4148 G HA2 0.276 4.236 3.960 0.000 0.000 0.335 4148 G HA3 0.276 4.236 3.960 0.000 0.000 0.335 4148 G C -0.332 174.323 174.900 -0.407 0.000 1.054 4148 G CA -0.222 44.747 45.100 -0.218 0.000 1.067 4148 G HN 0.735 nan 8.290 nan 0.000 0.472 4149 A N 1.639 124.280 122.820 -0.298 0.000 2.594 4149 A HA 0.917 5.237 4.320 0.000 0.000 0.295 4149 A C 0.094 177.612 177.584 -0.110 0.000 1.071 4149 A CA 0.041 51.913 52.037 -0.275 0.000 0.685 4149 A CB 1.309 20.154 19.000 -0.257 0.000 1.285 4149 A HN 1.384 nan 8.150 nan 0.000 0.405 4150 T N 2.771 117.307 114.554 -0.029 0.000 2.738 4150 T HA 0.479 4.829 4.350 0.000 0.000 0.293 4150 T C -0.006 174.619 174.700 -0.124 0.000 0.913 4150 T CA 0.682 62.742 62.100 -0.067 0.000 1.103 4150 T CB -0.165 68.709 68.868 0.010 0.000 0.880 4150 T HN 0.604 nan 8.240 nan 0.000 0.526 4151 T N 4.764 119.161 114.554 -0.261 0.000 2.841 4151 T HA 0.428 4.778 4.350 0.000 0.000 0.283 4151 T C -0.593 173.844 174.700 -0.439 0.000 1.000 4151 T CA -0.811 61.156 62.100 -0.223 0.000 0.977 4151 T CB 1.021 69.817 68.868 -0.120 0.000 0.979 4151 T HN 0.546 nan 8.240 nan 0.000 0.446 4152 H N 0.640 119.711 119.070 0.002 0.000 2.637 4152 H HA 0.631 5.187 4.556 0.000 0.000 0.363 4152 H C -1.096 174.229 175.328 -0.005 0.000 1.131 4152 H CA -0.668 55.380 56.048 0.001 0.000 1.183 4152 H CB 2.085 31.851 29.762 0.007 0.000 1.637 4152 H HN 0.273 nan 8.280 nan 0.000 0.531 4153 V N 1.653 121.628 119.914 0.100 0.000 2.531 4153 V HA 0.693 4.814 4.120 0.000 0.000 0.301 4153 V C 0.415 176.537 176.094 0.046 0.000 1.034 4153 V CA -0.211 62.118 62.300 0.048 0.000 0.865 4153 V CB 1.387 33.220 31.823 0.017 0.000 0.995 4153 V HN 1.124 nan 8.190 nan 0.000 0.424 4154 G N 3.179 111.996 108.800 0.028 0.000 2.399 4154 G HA2 0.373 4.333 3.960 0.000 0.000 0.256 4154 G HA3 0.373 4.333 3.960 0.000 0.000 0.256 4154 G C -1.419 173.479 174.900 -0.004 0.000 1.236 4154 G CA -0.379 44.731 45.100 0.016 0.000 0.914 4154 G HN 0.520 nan 8.290 nan 0.000 0.482 4155 V N 0.922 120.825 119.914 -0.018 0.000 2.607 4155 V HA 0.626 4.746 4.120 0.000 0.000 0.289 4155 V C 0.346 176.393 176.094 -0.078 0.000 1.053 4155 V CA 0.019 62.293 62.300 -0.045 0.000 0.996 4155 V CB 1.292 33.088 31.823 -0.044 0.000 0.995 4155 V HN 0.777 nan 8.190 nan 0.000 0.476 4156 T N 3.500 117.996 114.554 -0.098 0.000 2.856 4156 T HA 0.667 5.017 4.350 0.000 0.000 0.283 4156 T C -0.121 174.460 174.700 -0.198 0.000 1.008 4156 T CA -0.308 61.715 62.100 -0.129 0.000 0.997 4156 T CB 1.683 70.506 68.868 -0.075 0.000 0.992 4156 T HN 0.904 nan 8.240 nan 0.000 0.454 4157 A N 2.047 124.698 122.820 -0.283 0.000 2.260 4157 A HA 0.644 4.964 4.320 0.000 0.000 0.308 4157 A C 0.274 177.797 177.584 -0.102 0.000 1.254 4157 A CA -0.491 51.340 52.037 -0.344 0.000 0.874 4157 A CB 0.479 19.090 19.000 -0.649 0.000 1.153 4157 A HN 0.629 nan 8.150 nan 0.000 0.527 4158 S N 2.042 117.691 115.700 -0.085 0.000 2.498 4158 S HA 0.544 5.014 4.470 0.000 0.000 0.324 4158 S C -0.181 174.420 174.600 0.001 0.000 1.071 4158 S CA -0.334 57.855 58.200 -0.019 0.000 1.113 4158 S CB 0.479 63.664 63.200 -0.025 0.000 0.976 4158 S HN 0.954 nan 8.310 nan 0.000 0.462 4159 S N 3.233 118.933 115.700 0.000 0.000 2.501 4159 S HA 0.371 4.841 4.470 0.000 0.000 0.301 4159 S C 0.303 174.879 174.600 -0.041 0.000 1.096 4159 S CA -0.627 57.551 58.200 -0.036 0.000 1.063 4159 S CB 1.215 64.326 63.200 -0.147 0.000 1.042 4159 S HN 0.724 nan 8.310 nan 0.000 0.494 4160 D N 2.021 122.405 120.400 -0.026 0.000 2.363 4160 D HA 0.113 4.753 4.640 0.000 0.000 0.226 4160 D C 0.636 176.916 176.300 -0.034 0.000 1.020 4160 D CA 0.776 54.768 54.000 -0.014 0.000 0.892 4160 D CB 0.194 41.005 40.800 0.019 0.000 0.900 4160 D HN 0.704 nan 8.370 nan 0.000 0.531 4161 T N -4.173 110.325 114.554 -0.093 0.000 2.903 4161 T HA 0.286 4.636 4.350 0.000 0.000 0.299 4161 T C 0.467 175.094 174.700 -0.122 0.000 1.093 4161 T CA -0.872 61.183 62.100 -0.075 0.000 1.002 4161 T CB 1.121 69.935 68.868 -0.090 0.000 1.127 4161 T HN -0.121 nan 8.240 nan 0.000 0.488 4162 F N 0.088 119.891 119.950 -0.246 0.000 2.335 4162 F HA 0.188 4.715 4.527 0.000 0.000 0.296 4162 F C 1.002 176.460 175.800 -0.571 0.000 1.091 4162 F CA 0.795 58.531 58.000 -0.439 0.000 1.399 4162 F CB 0.012 38.672 39.000 -0.566 0.000 1.067 4162 F HN 0.696 nan 8.300 nan 0.000 0.520 4163 Y N 0.421 120.670 120.300 -0.085 0.000 2.435 4163 Y HA 0.141 4.691 4.550 0.000 0.000 0.251 4163 Y C -0.541 175.175 175.900 -0.306 0.000 1.077 4163 Y CA 0.287 58.293 58.100 -0.157 0.000 1.243 4163 Y CB -1.738 36.714 38.460 -0.014 0.000 1.107 4163 Y HN -0.239 nan 8.280 nan 0.000 0.496 4164 P HA -0.077 nan 4.420 nan 0.000 0.219 4164 P C 1.425 178.413 177.300 -0.519 0.000 1.150 4164 P CA 2.074 65.025 63.100 -0.248 0.000 0.814 4164 P CB -0.179 31.444 31.700 -0.129 0.000 0.787 4165 G N 0.097 108.470 108.800 -0.712 0.000 2.509 4165 G HA2 -0.193 3.768 3.960 0.000 0.000 0.218 4165 G HA3 -0.193 3.768 3.960 0.000 0.000 0.218 4165 G C 1.347 175.768 174.900 -0.797 0.000 1.124 4165 G CA 0.274 44.667 45.100 -1.178 0.000 0.776 4165 G HN 0.372 nan 8.290 nan 0.000 0.547 4166 Q N -0.455 118.870 119.800 -0.790 0.000 2.188 4166 Q HA 0.201 4.541 4.340 0.000 0.000 0.212 4166 Q C -0.048 175.595 176.000 -0.596 0.000 0.846 4166 Q CA -0.304 54.775 55.803 -1.206 0.000 0.989 4166 Q CB 0.476 28.416 28.738 -1.329 0.000 1.114 4166 Q HN 0.557 nan 8.270 nan 0.000 0.488 4167 E N 1.817 121.801 120.200 -0.359 0.000 2.199 4167 E HA -0.240 4.110 4.350 0.000 0.000 0.208 4167 E C -0.864 175.536 176.600 -0.334 0.000 1.310 4167 E CA 0.186 56.429 56.400 -0.261 0.000 0.709 4167 E CB -0.312 29.405 29.700 0.029 0.000 1.127 4167 E HN 0.334 nan 8.360 nan 0.000 0.354 4168 R N 0.077 120.357 120.500 -0.366 0.000 2.349 4168 R HA 0.208 4.549 4.340 0.000 0.000 0.299 4168 R C 0.257 176.383 176.300 -0.290 0.000 1.027 4168 R CA -0.130 55.852 56.100 -0.195 0.000 0.958 4168 R CB 0.524 30.785 30.300 -0.065 0.000 1.047 4168 R HN 0.231 nan 8.270 nan 0.000 0.468 4169 Y N -0.507 119.831 120.300 0.062 0.000 2.445 4169 Y HA 0.097 4.647 4.550 0.000 0.000 0.247 4169 Y C 0.245 176.174 175.900 0.050 0.000 1.129 4169 Y CA -0.285 57.844 58.100 0.048 0.000 1.251 4169 Y CB 0.697 39.175 38.460 0.030 0.000 1.176 4169 Y HN 0.480 nan 8.280 nan 0.000 0.522 4170 D N 1.706 122.222 120.400 0.193 0.000 2.848 4170 D HA 0.039 4.679 4.640 0.000 0.000 0.232 4170 D C 0.404 176.753 176.300 0.082 0.000 1.107 4170 D CA 0.445 54.532 54.000 0.145 0.000 1.020 4170 D CB -0.352 40.549 40.800 0.169 0.000 1.148 4170 D HN 0.259 nan 8.370 nan 0.000 0.453 4171 T N -4.046 110.527 114.554 0.032 0.000 2.887 4171 T HA 0.210 4.560 4.350 0.000 0.000 0.292 4171 T C 1.037 175.734 174.700 -0.006 0.000 1.087 4171 T CA -0.900 61.160 62.100 -0.067 0.000 1.009 4171 T CB 1.043 69.849 68.868 -0.104 0.000 1.203 4171 T HN 0.094 nan 8.240 nan 0.000 0.518 4172 Y N 1.673 121.894 120.300 -0.132 0.000 2.102 4172 Y HA -0.225 4.325 4.550 0.000 0.000 0.280 4172 Y C 2.748 178.624 175.900 -0.041 0.000 1.178 4172 Y CA 2.803 60.854 58.100 -0.081 0.000 1.146 4172 Y CB -0.237 38.167 38.460 -0.094 0.000 0.968 4172 Y HN 0.790 nan 8.280 nan 0.000 0.504 4173 S N -1.244 114.380 115.700 -0.127 0.000 2.439 4173 S HA 0.151 4.621 4.470 0.000 0.000 0.224 4173 S C 1.798 176.349 174.600 -0.083 0.000 1.029 4173 S CA 0.585 58.683 58.200 -0.170 0.000 0.946 4173 S CB -0.304 62.877 63.200 -0.032 0.000 0.797 4173 S HN 0.980 nan 8.310 nan 0.000 0.504 4174 G N 2.266 111.061 108.800 -0.010 0.000 2.153 4174 G HA2 -0.303 3.657 3.960 0.000 0.000 0.252 4174 G HA3 -0.303 3.657 3.960 0.000 0.000 0.252 4174 G C 0.016 175.031 174.900 0.192 0.000 0.994 4174 G CA 0.479 45.631 45.100 0.087 0.000 0.698 4174 G HN 1.014 nan 8.290 nan 0.000 0.521 4175 R N -1.847 118.726 120.500 0.121 0.000 2.867 4175 R HA 0.855 5.195 4.340 0.000 0.000 0.268 4175 R C -1.320 175.016 176.300 0.059 0.000 1.014 4175 R CA -1.025 55.169 56.100 0.157 0.000 0.946 4175 R CB 2.039 32.396 30.300 0.096 0.000 1.208 4175 R HN 0.318 nan 8.270 nan 0.000 0.477 4176 V N 1.429 121.398 119.914 0.093 0.000 2.760 4176 V HA 0.249 4.369 4.120 0.000 0.000 0.309 4176 V C -0.050 176.112 176.094 0.112 0.000 1.077 4176 V CA -1.057 61.265 62.300 0.037 0.000 0.910 4176 V CB 1.961 33.741 31.823 -0.071 0.000 1.008 4176 V HN 0.654 nan 8.190 nan 0.000 0.424 4177 V N 5.344 125.338 119.914 0.133 0.000 3.032 4177 V HA 0.048 4.168 4.120 0.000 0.000 0.307 4177 V C 1.875 178.040 176.094 0.119 0.000 1.097 4177 V CA 0.825 63.203 62.300 0.131 0.000 1.191 4177 V CB 0.900 32.818 31.823 0.157 0.000 0.964 4177 V HN 0.967 nan 8.190 nan 0.000 0.494 4178 R N 3.549 124.087 120.500 0.063 0.000 2.134 4178 R HA -0.241 4.099 4.340 0.000 0.000 0.248 4178 R C 2.284 178.570 176.300 -0.023 0.000 1.143 4178 R CA 2.611 58.726 56.100 0.025 0.000 0.957 4178 R CB -0.372 29.931 30.300 0.005 0.000 0.867 4178 R HN 0.838 nan 8.270 nan 0.000 0.441 4179 R N -0.620 119.828 120.500 -0.087 0.000 2.117 4179 R HA -0.170 4.171 4.340 0.000 0.000 0.243 4179 R C 1.393 177.443 176.300 -0.416 0.000 1.143 4179 R CA 2.045 57.967 56.100 -0.297 0.000 0.968 4179 R CB -0.224 29.810 30.300 -0.443 0.000 0.863 4179 R HN 0.318 nan 8.270 nan 0.000 0.444 4180 F N 0.453 120.428 119.950 0.042 0.000 2.695 4180 F HA 0.273 4.800 4.527 0.000 0.000 0.303 4180 F C 0.340 176.159 175.800 0.032 0.000 1.091 4180 F CA -0.397 57.631 58.000 0.047 0.000 1.300 4180 F CB 0.446 39.476 39.000 0.049 0.000 1.071 4180 F HN -0.288 nan 8.300 nan 0.000 0.578 4181 K N 1.069 121.563 120.400 0.156 0.000 2.419 4181 K HA 0.205 4.526 4.320 0.000 0.000 0.282 4181 K C 1.134 177.784 176.600 0.083 0.000 1.056 4181 K CA 0.849 57.223 56.287 0.144 0.000 1.035 4181 K CB 0.114 32.676 32.500 0.104 0.000 0.921 4181 K HN 0.393 nan 8.250 nan 0.000 0.472 4182 G N 1.999 110.866 108.800 0.112 0.000 2.162 4182 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 4182 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 4182 G C 0.964 175.842 174.900 -0.036 0.000 0.976 4182 G CA 0.754 45.877 45.100 0.038 0.000 0.655 4182 G HN 0.674 nan 8.290 nan 0.000 0.533 4183 S N -0.656 115.038 115.700 -0.009 0.000 2.383 4183 S HA 0.020 4.491 4.470 0.000 0.000 0.227 4183 S C 2.265 176.727 174.600 -0.231 0.000 1.026 4183 S CA 1.662 59.743 58.200 -0.198 0.000 0.981 4183 S CB -0.274 62.983 63.200 0.095 0.000 0.818 4183 S HN 0.701 nan 8.310 nan 0.000 0.472 4184 M N 1.770 121.446 119.600 0.127 0.000 2.080 4184 M HA -0.154 4.326 4.480 0.000 0.000 0.260 4184 M C 2.092 178.444 176.300 0.087 0.000 1.068 4184 M CA 1.956 57.408 55.300 0.253 0.000 1.109 4184 M CB -0.349 32.441 32.600 0.318 0.000 1.342 4184 M HN 0.364 nan 8.290 nan 0.000 0.405 4185 E N -0.018 120.197 120.200 0.025 0.000 2.118 4185 E HA -0.237 4.113 4.350 0.000 0.000 0.195 4185 E C 1.872 178.435 176.600 -0.061 0.000 0.992 4185 E CA 1.744 58.140 56.400 -0.006 0.000 0.804 4185 E CB -0.225 29.467 29.700 -0.012 0.000 0.741 4185 E HN 0.661 nan 8.360 nan 0.000 0.458 4186 E N 0.106 120.194 120.200 -0.185 0.000 2.051 4186 E HA -0.172 4.178 4.350 0.000 0.000 0.192 4186 E C 1.865 178.363 176.600 -0.170 0.000 0.991 4186 E CA 1.160 57.392 56.400 -0.280 0.000 0.799 4186 E CB -0.178 29.201 29.700 -0.535 0.000 0.748 4186 E HN 0.403 nan 8.360 nan 0.000 0.449 4187 W N 1.325 122.631 121.300 0.010 0.000 2.363 4187 W HA -0.168 4.492 4.660 0.000 0.000 0.296 4187 W C 2.572 179.058 176.519 -0.054 0.000 1.212 4187 W CA 0.392 57.716 57.345 -0.034 0.000 1.260 4187 W CB -0.150 29.255 29.460 -0.091 0.000 1.131 4187 W HN 0.173 nan 8.180 nan 0.000 0.530 4188 Q N 0.901 120.790 119.800 0.147 0.000 2.061 4188 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 4188 Q C 2.392 178.425 176.000 0.055 0.000 0.984 4188 Q CA 2.103 57.948 55.803 0.070 0.000 0.846 4188 Q CB -0.424 28.341 28.738 0.045 0.000 0.902 4188 Q HN 0.241 nan 8.270 nan 0.000 0.421 4189 A N 0.244 123.089 122.820 0.041 0.000 2.019 4189 A HA -0.127 4.193 4.320 0.000 0.000 0.219 4189 A C 1.822 179.432 177.584 0.044 0.000 1.164 4189 A CA 1.320 53.374 52.037 0.028 0.000 0.644 4189 A CB -0.354 18.649 19.000 0.004 0.000 0.805 4189 A HN 0.472 nan 8.150 nan 0.000 0.449 4190 M N -1.367 118.281 119.600 0.079 0.000 2.561 4190 M HA 0.180 4.661 4.480 0.000 0.000 0.238 4190 M C 1.285 177.633 176.300 0.081 0.000 1.131 4190 M CA 0.726 56.085 55.300 0.099 0.000 1.046 4190 M CB 0.291 32.999 32.600 0.180 0.000 1.532 4190 M HN 0.600 nan 8.290 nan 0.000 0.497 4191 G N 0.768 109.605 108.800 0.063 0.000 2.143 4191 G HA2 -0.203 3.757 3.960 0.000 0.000 0.249 4191 G HA3 -0.203 3.757 3.960 0.000 0.000 0.249 4191 G C 0.065 174.975 174.900 0.017 0.000 0.981 4191 G CA -0.205 44.916 45.100 0.035 0.000 0.665 4191 G HN 0.311 nan 8.290 nan 0.000 0.528 4192 V N 1.675 121.606 119.914 0.029 0.000 2.673 4192 V HA 0.194 4.314 4.120 0.000 0.000 0.303 4192 V C 1.869 177.919 176.094 -0.074 0.000 1.046 4192 V CA 1.062 63.340 62.300 -0.036 0.000 1.126 4192 V CB 1.233 33.022 31.823 -0.058 0.000 0.934 4192 V HN 0.399 nan 8.190 nan 0.000 0.487 4193 M N 3.156 122.700 119.600 -0.094 0.000 2.287 4193 M HA 0.103 4.583 4.480 0.000 0.000 0.266 4193 M C 0.605 176.828 176.300 -0.128 0.000 1.079 4193 M CA 1.013 56.256 55.300 -0.096 0.000 1.146 4193 M CB -0.010 32.549 32.600 -0.068 0.000 1.374 4193 M HN 0.955 nan 8.290 nan 0.000 0.435 4194 N N -1.689 116.907 118.700 -0.173 0.000 3.046 4194 N HA 0.158 4.898 4.740 0.000 0.000 0.243 4194 N C -2.018 173.351 175.510 -0.235 0.000 1.452 4194 N CA -0.651 52.301 53.050 -0.163 0.000 0.882 4194 N CB 1.136 39.583 38.487 -0.067 0.000 1.425 4194 N HN -0.116 nan 8.380 nan 0.000 0.517 4195 Y N -0.113 120.141 120.300 -0.077 0.000 2.360 4195 Y HA 0.492 5.042 4.550 0.000 0.000 0.337 4195 Y C 0.400 176.245 175.900 -0.092 0.000 1.039 4195 Y CA -0.086 57.949 58.100 -0.107 0.000 1.109 4195 Y CB 1.510 39.887 38.460 -0.138 0.000 1.201 4195 Y HN 0.811 nan 8.280 nan 0.000 0.458 4196 E N -0.047 120.215 120.200 0.103 0.000 2.368 4196 E HA 0.503 4.853 4.350 0.000 0.000 0.257 4196 E C -0.966 175.650 176.600 0.027 0.000 1.022 4196 E CA -0.696 55.733 56.400 0.049 0.000 0.886 4196 E CB 1.108 30.829 29.700 0.034 0.000 1.740 4196 E HN 0.433 nan 8.360 nan 0.000 0.456 4197 M N -0.701 118.911 119.600 0.020 0.000 2.289 4197 M HA 0.317 4.798 4.480 0.000 0.000 0.335 4197 M C -0.021 176.282 176.300 0.006 0.000 0.961 4197 M CA 0.242 55.548 55.300 0.010 0.000 1.018 4197 M CB 0.699 33.311 32.600 0.020 0.000 1.678 4197 M HN 0.493 nan 8.290 nan 0.000 0.589 4198 E N -0.551 119.652 120.200 0.006 0.000 2.536 4198 E HA 0.074 4.424 4.350 0.000 0.000 0.220 4198 E C 1.806 178.400 176.600 -0.011 0.000 0.876 4198 E CA 0.532 56.932 56.400 -0.001 0.000 1.190 4198 E CB 0.388 30.091 29.700 0.005 0.000 1.191 4198 E HN 0.305 nan 8.360 nan 0.000 0.557 4199 S N 0.651 116.346 115.700 -0.008 0.000 2.383 4199 S HA -0.036 4.434 4.470 0.000 0.000 0.227 4199 S C 2.209 176.799 174.600 -0.016 0.000 1.026 4199 S CA 0.859 59.051 58.200 -0.013 0.000 0.981 4199 S CB -0.197 62.997 63.200 -0.010 0.000 0.818 4199 S HN 0.210 nan 8.310 nan 0.000 0.472 4200 A N 1.766 124.580 122.820 -0.010 0.000 1.902 4200 A HA -0.031 4.290 4.320 0.000 0.000 0.217 4200 A C 2.427 180.013 177.584 0.003 0.000 1.181 4200 A CA 2.137 54.176 52.037 0.003 0.000 0.623 4200 A CB -1.665 17.343 19.000 0.012 0.000 0.818 4200 A HN 0.575 nan 8.150 nan 0.000 0.443 4201 T N 0.007 114.554 114.554 -0.011 0.000 2.737 4201 T HA -0.114 4.236 4.350 0.000 0.000 0.265 4201 T C 1.873 176.491 174.700 -0.137 0.000 1.038 4201 T CA 1.473 63.551 62.100 -0.037 0.000 1.144 4201 T CB -0.413 68.445 68.868 -0.017 0.000 0.866 4201 T HN 0.343 nan 8.240 nan 0.000 0.434 4202 L N 1.178 122.329 121.223 -0.120 0.000 1.989 4202 L HA -0.025 4.315 4.340 0.000 0.000 0.211 4202 L C 2.193 178.973 176.870 -0.150 0.000 1.071 4202 L CA 1.724 56.463 54.840 -0.168 0.000 0.749 4202 L CB -0.749 41.248 42.059 -0.103 0.000 0.890 4202 L HN 0.246 nan 8.230 nan 0.000 0.431 4203 L N -1.280 119.902 121.223 -0.068 0.000 2.046 4203 L HA -0.190 4.150 4.340 0.000 0.000 0.208 4203 L C 2.352 179.223 176.870 0.001 0.000 1.077 4203 L CA 1.727 56.556 54.840 -0.018 0.000 0.747 4203 L CB -1.244 40.825 42.059 0.016 0.000 0.896 4203 L HN 0.315 nan 8.230 nan 0.000 0.432 4204 T N 0.561 115.112 114.554 -0.005 0.000 2.737 4204 T HA -0.192 4.158 4.350 0.000 0.000 0.265 4204 T C 1.869 176.482 174.700 -0.146 0.000 1.038 4204 T CA 1.815 63.933 62.100 0.030 0.000 1.144 4204 T CB -0.236 68.679 68.868 0.078 0.000 0.866 4204 T HN 0.443 nan 8.240 nan 0.000 0.434 4205 M N 0.298 119.673 119.600 -0.375 0.000 2.229 4205 M HA -0.017 4.463 4.480 0.000 0.000 0.264 4205 M C 2.175 178.224 176.300 -0.418 0.000 1.063 4205 M CA 1.492 56.340 55.300 -0.754 0.000 1.114 4205 M CB -1.053 30.655 32.600 -1.486 0.000 1.387 4205 M HN 0.186 nan 8.290 nan 0.000 0.420 4206 C N 1.313 120.452 119.300 -0.268 0.000 2.500 4206 C HA 0.201 4.661 4.460 0.000 0.000 0.279 4206 C C 3.276 178.253 174.990 -0.022 0.000 1.288 4206 C CA 0.914 59.852 59.018 -0.135 0.000 1.710 4206 C CB -1.114 26.574 27.740 -0.087 0.000 2.052 4206 C HN 0.759 nan 8.230 nan 0.000 0.488 4207 A N 1.075 123.920 122.820 0.041 0.000 2.019 4207 A HA -0.134 4.186 4.320 0.000 0.000 0.219 4207 A C 2.162 179.853 177.584 0.179 0.000 1.164 4207 A CA 2.138 54.273 52.037 0.163 0.000 0.644 4207 A CB -0.600 18.571 19.000 0.285 0.000 0.805 4207 A HN 0.714 nan 8.150 nan 0.000 0.449 4208 S N -1.954 113.735 115.700 -0.018 0.000 2.575 4208 S HA 0.142 4.612 4.470 0.000 0.000 0.215 4208 S C 1.040 175.598 174.600 -0.069 0.000 0.966 4208 S CA 0.343 58.433 58.200 -0.184 0.000 0.911 4208 S CB 0.061 62.936 63.200 -0.541 0.000 0.780 4208 S HN 0.633 nan 8.310 nan 0.000 0.514 4209 Q N 0.155 119.937 119.800 -0.029 0.000 2.093 4209 Q HA 0.334 4.674 4.340 0.000 0.000 0.217 4209 Q C 0.642 176.658 176.000 0.026 0.000 0.785 4209 Q CA 0.100 55.902 55.803 -0.002 0.000 1.038 4209 Q CB 1.135 29.859 28.738 -0.024 0.000 1.190 4209 Q HN 0.652 nan 8.270 nan 0.000 0.468 4210 G N 1.511 110.337 108.800 0.043 0.000 2.147 4210 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 4210 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 4210 G C -0.146 174.796 174.900 0.070 0.000 1.005 4210 G CA 0.183 45.318 45.100 0.058 0.000 0.713 4210 G HN 0.235 nan 8.290 nan 0.000 0.515 4211 L N -0.736 120.534 121.223 0.077 0.000 2.330 4211 L HA 0.698 5.038 4.340 0.000 0.000 0.271 4211 L C 0.881 177.830 176.870 0.132 0.000 1.013 4211 L CA -1.205 53.713 54.840 0.130 0.000 0.816 4211 L CB 1.465 43.631 42.059 0.179 0.000 1.287 4211 L HN 0.041 nan 8.230 nan 0.000 0.435 4212 R N 1.389 121.984 120.500 0.158 0.000 2.312 4212 R HA 0.782 5.122 4.340 0.000 0.000 0.311 4212 R C -0.829 175.574 176.300 0.172 0.000 1.004 4212 R CA -0.520 55.657 56.100 0.128 0.000 0.902 4212 R CB 1.735 32.086 30.300 0.084 0.000 1.073 4212 R HN 0.716 nan 8.270 nan 0.000 0.457 4213 A N 1.451 124.345 122.820 0.123 0.000 2.475 4213 A HA 0.848 5.168 4.320 0.000 0.000 0.301 4213 A C -0.758 176.868 177.584 0.070 0.000 1.059 4213 A CA -0.653 51.457 52.037 0.121 0.000 0.710 4213 A CB 2.240 21.288 19.000 0.081 0.000 1.288 4213 A HN 0.765 nan 8.150 nan 0.000 0.408 4214 G N -0.553 108.285 108.800 0.062 0.000 2.694 4214 G HA2 0.706 4.666 3.960 0.000 0.000 0.290 4214 G HA3 0.706 4.666 3.960 0.000 0.000 0.290 4214 G C -1.297 173.622 174.900 0.031 0.000 1.386 4214 G CA -0.461 44.657 45.100 0.031 0.000 0.872 4214 G HN 1.360 nan 8.290 nan 0.000 0.475 4215 M N 1.201 120.810 119.600 0.016 0.000 2.238 4215 M HA 0.688 5.168 4.480 0.000 0.000 0.278 4215 M C -1.945 174.361 176.300 0.011 0.000 1.040 4215 M CA -0.705 54.605 55.300 0.016 0.000 0.969 4215 M CB 1.979 34.586 32.600 0.011 0.000 1.694 4215 M HN 0.810 nan 8.290 nan 0.000 0.472 4216 V N 4.167 124.090 119.914 0.015 0.000 2.789 4216 V HA 1.053 5.173 4.120 0.000 0.000 0.311 4216 V C -1.569 174.538 176.094 0.021 0.000 1.073 4216 V CA 0.161 62.470 62.300 0.016 0.000 0.921 4216 V CB 1.933 33.763 31.823 0.011 0.000 1.009 4216 V HN 1.222 nan 8.190 nan 0.000 0.426 4217 A N 3.764 126.600 122.820 0.027 0.000 2.539 4217 A HA 0.918 5.238 4.320 0.000 0.000 0.296 4217 A C -0.206 177.401 177.584 0.038 0.000 1.073 4217 A CA -0.181 51.874 52.037 0.029 0.000 0.700 4217 A CB 1.873 20.889 19.000 0.026 0.000 1.296 4217 A HN 1.594 nan 8.150 nan 0.000 0.405 4218 G N 0.040 108.861 108.800 0.036 0.000 2.348 4218 G HA2 0.520 4.480 3.960 0.000 0.000 0.312 4218 G HA3 0.520 4.480 3.960 0.000 0.000 0.312 4218 G C -0.491 174.430 174.900 0.035 0.000 1.126 4218 G CA -0.340 44.784 45.100 0.040 0.000 0.865 4218 G HN 0.886 nan 8.290 nan 0.000 0.474 4219 V N 3.864 123.802 119.914 0.041 0.000 2.439 4219 V HA 0.088 4.208 4.120 0.000 0.000 0.271 4219 V C 1.379 177.488 176.094 0.026 0.000 1.040 4219 V CA 0.083 62.402 62.300 0.033 0.000 1.002 4219 V CB 0.602 32.446 31.823 0.035 0.000 1.000 4219 V HN 0.770 nan 8.190 nan 0.000 0.477 4220 I N 3.276 123.861 120.570 0.026 0.000 4.070 4220 I HA 0.499 4.669 4.170 0.000 0.000 0.328 4220 I C 0.292 176.425 176.117 0.026 0.000 1.298 4220 I CA 0.361 61.676 61.300 0.025 0.000 1.173 4220 I CB 0.966 38.984 38.000 0.030 0.000 1.051 4220 I HN 0.427 nan 8.210 nan 0.000 0.409 4221 V N 1.264 121.193 119.914 0.025 0.000 3.147 4221 V HA 0.431 4.551 4.120 0.000 0.000 0.299 4221 V C -1.772 174.331 176.094 0.015 0.000 1.302 4221 V CA -0.649 61.664 62.300 0.022 0.000 1.015 4221 V CB 2.371 34.211 31.823 0.028 0.000 1.086 4221 V HN 0.347 nan 8.190 nan 0.000 0.437 4222 N N 4.386 123.092 118.700 0.010 0.000 2.444 4222 N HA 0.386 5.126 4.740 0.000 0.000 0.262 4222 N C 0.582 176.100 175.510 0.013 0.000 0.974 4222 N CA -0.552 52.500 53.050 0.004 0.000 0.933 4222 N CB 1.649 40.130 38.487 -0.011 0.000 1.137 4222 N HN 0.600 nan 8.380 nan 0.000 0.498 4223 R N 1.071 121.587 120.500 0.025 0.000 2.280 4223 R HA -0.033 4.307 4.340 0.000 0.000 0.207 4223 R C 1.436 177.763 176.300 0.044 0.000 1.043 4223 R CA 0.843 56.971 56.100 0.046 0.000 1.006 4223 R CB -0.663 29.692 30.300 0.092 0.000 0.885 4223 R HN 0.694 nan 8.270 nan 0.000 0.467 4224 T N -2.235 112.333 114.554 0.023 0.000 3.085 4224 T HA 0.016 4.366 4.350 0.000 0.000 0.263 4224 T C 1.535 176.240 174.700 0.008 0.000 1.127 4224 T CA 0.595 62.704 62.100 0.015 0.000 1.103 4224 T CB 0.265 69.129 68.868 -0.006 0.000 0.921 4224 T HN 0.026 nan 8.240 nan 0.000 0.510 4225 Q N -0.055 119.749 119.800 0.007 0.000 2.431 4225 Q HA 0.335 4.675 4.340 0.000 0.000 0.244 4225 Q C 0.534 176.544 176.000 0.016 0.000 0.880 4225 Q CA 0.311 56.117 55.803 0.005 0.000 0.954 4225 Q CB 1.009 29.744 28.738 -0.004 0.000 1.105 4225 Q HN 0.715 nan 8.270 nan 0.000 0.558 4226 Q N -0.438 119.376 119.800 0.024 0.000 2.386 4226 Q HA 0.177 4.517 4.340 0.000 0.000 0.274 4226 Q C -0.453 175.569 176.000 0.036 0.000 1.011 4226 Q CA -0.025 55.796 55.803 0.031 0.000 0.867 4226 Q CB 2.012 30.765 28.738 0.026 0.000 1.409 4226 Q HN 0.004 nan 8.270 nan 0.000 0.395 4227 E N 2.797 123.025 120.200 0.046 0.000 2.099 4227 E HA 0.210 4.560 4.350 0.000 0.000 0.191 4227 E C 0.015 176.639 176.600 0.039 0.000 0.962 4227 E CA 0.079 56.504 56.400 0.041 0.000 0.826 4227 E CB 0.501 30.243 29.700 0.070 0.000 0.788 4227 E HN 0.619 nan 8.360 nan 0.000 0.461 4228 I N 2.380 122.996 120.570 0.075 0.000 2.321 4228 I HA 0.244 4.414 4.170 0.000 0.000 0.291 4228 I C -2.481 173.686 176.117 0.083 0.000 0.998 4228 I CA -2.830 58.535 61.300 0.109 0.000 1.227 4228 I CB 1.315 39.397 38.000 0.136 0.000 1.368 4228 I HN -0.124 nan 8.210 nan 0.000 0.466 4229 P HA 0.006 nan 4.420 nan 0.000 0.268 4229 P C -0.713 176.618 177.300 0.051 0.000 1.208 4229 P CA -0.153 62.985 63.100 0.064 0.000 0.777 4229 P CB 0.251 31.995 31.700 0.073 0.000 0.875 4239 S N -0.372 115.302 115.700 -0.043 0.000 2.404 4239 S HA 0.085 4.555 4.470 0.000 0.000 0.223 4239 S C 1.610 176.248 174.600 0.062 0.000 1.040 4239 S CA 0.910 59.101 58.200 -0.016 0.000 0.957 4239 S CB -0.360 62.816 63.200 -0.041 0.000 0.826 4239 S HN 0.301 nan 8.310 nan 0.000 0.491 4240 H N 0.928 119.994 119.070 -0.007 0.000 2.289 4240 H HA -0.132 4.424 4.556 0.000 0.000 0.296 4240 H C 2.432 177.754 175.328 -0.008 0.000 1.091 4240 H CA 1.131 57.174 56.048 -0.008 0.000 1.274 4240 H CB -0.128 29.631 29.762 -0.004 0.000 1.364 4240 H HN 0.443 nan 8.280 nan 0.000 0.490 4241 A N 0.511 123.410 122.820 0.132 0.000 1.908 4241 A HA -0.164 4.157 4.320 0.000 0.000 0.218 4241 A C 2.642 180.249 177.584 0.039 0.000 1.181 4241 A CA 1.814 53.892 52.037 0.067 0.000 0.627 4241 A CB -0.803 18.227 19.000 0.050 0.000 0.818 4241 A HN 0.227 nan 8.150 nan 0.000 0.445 4242 V N -0.046 119.887 119.914 0.031 0.000 2.453 4242 V HA -0.223 3.897 4.120 0.000 0.000 0.247 4242 V C 2.386 178.486 176.094 0.011 0.000 1.048 4242 V CA 2.200 64.507 62.300 0.012 0.000 1.049 4242 V CB -0.616 31.205 31.823 -0.003 0.000 0.672 4242 V HN 0.539 nan 8.190 nan 0.000 0.457 4243 K N -0.168 120.247 120.400 0.025 0.000 2.147 4243 K HA -0.078 4.242 4.320 0.000 0.000 0.205 4243 K C 2.022 178.624 176.600 0.004 0.000 1.049 4243 K CA 1.392 57.689 56.287 0.016 0.000 0.936 4243 K CB -0.248 32.272 32.500 0.033 0.000 0.722 4243 K HN 0.400 nan 8.250 nan 0.000 0.446 4244 I N 0.262 120.837 120.570 0.007 0.000 2.252 4244 I HA -0.244 3.926 4.170 0.000 0.000 0.245 4244 I C 2.322 178.434 176.117 -0.009 0.000 1.102 4244 I CA 0.815 62.111 61.300 -0.008 0.000 1.385 4244 I CB -0.173 37.822 38.000 -0.008 0.000 1.064 4244 I HN -0.031 nan 8.210 nan 0.000 0.414 4245 V N 0.390 120.303 119.914 -0.002 0.000 2.427 4245 V HA -0.196 3.924 4.120 0.000 0.000 0.248 4245 V C 2.347 178.436 176.094 -0.008 0.000 1.051 4245 V CA 1.579 63.877 62.300 -0.003 0.000 1.048 4245 V CB 0.162 31.987 31.823 0.004 0.000 0.666 4245 V HN 0.207 nan 8.190 nan 0.000 0.456 4246 V N 0.073 119.982 119.914 -0.008 0.000 2.307 4246 V HA -0.206 3.914 4.120 0.000 0.000 0.245 4246 V C 2.503 178.589 176.094 -0.014 0.000 1.045 4246 V CA 2.250 64.544 62.300 -0.011 0.000 1.024 4246 V CB -0.693 31.123 31.823 -0.011 0.000 0.651 4246 V HN 0.679 nan 8.190 nan 0.000 0.449 4247 E N 0.982 121.173 120.200 -0.015 0.000 2.110 4247 E HA -0.184 4.166 4.350 0.000 0.000 0.193 4247 E C 2.077 178.663 176.600 -0.023 0.000 0.988 4247 E CA 1.722 58.110 56.400 -0.019 0.000 0.804 4247 E CB -0.473 29.213 29.700 -0.023 0.000 0.745 4247 E HN 0.504 nan 8.360 nan 0.000 0.458 4248 A N 0.909 123.714 122.820 -0.024 0.000 1.902 4248 A HA -0.034 4.286 4.320 0.000 0.000 0.217 4248 A C 2.493 180.061 177.584 -0.027 0.000 1.181 4248 A CA 2.091 54.111 52.037 -0.029 0.000 0.623 4248 A CB -1.152 17.830 19.000 -0.029 0.000 0.818 4248 A HN 0.409 nan 8.150 nan 0.000 0.443 4249 A N -0.176 122.631 122.820 -0.022 0.000 1.917 4249 A HA -0.243 4.077 4.320 0.000 0.000 0.219 4249 A C 2.225 179.795 177.584 -0.023 0.000 1.182 4249 A CA 1.764 53.787 52.037 -0.024 0.000 0.633 4249 A CB -0.563 18.425 19.000 -0.021 0.000 0.819 4249 A HN 0.558 nan 8.150 nan 0.000 0.448 4250 R N -0.840 119.648 120.500 -0.020 0.000 2.117 4250 R HA -0.151 4.189 4.340 0.000 0.000 0.243 4250 R C 2.241 178.529 176.300 -0.019 0.000 1.143 4250 R CA 1.837 57.927 56.100 -0.018 0.000 0.968 4250 R CB -0.258 30.032 30.300 -0.016 0.000 0.863 4250 R HN 0.541 nan 8.270 nan 0.000 0.444 4251 R N -0.053 120.433 120.500 -0.023 0.000 2.275 4251 R HA 0.053 4.393 4.340 0.000 0.000 0.199 4251 R C 1.530 177.816 176.300 -0.023 0.000 0.989 4251 R CA 0.519 56.605 56.100 -0.024 0.000 1.016 4251 R CB 0.193 30.475 30.300 -0.031 0.000 0.918 4251 R HN 0.190 nan 8.270 nan 0.000 0.473 4252 L N 0.266 121.475 121.223 -0.024 0.000 2.640 4252 L HA 0.161 4.502 4.340 0.000 0.000 0.230 4252 L C -0.040 176.816 176.870 -0.023 0.000 1.123 4252 L CA -0.311 54.515 54.840 -0.023 0.000 0.900 4252 L CB 0.220 42.263 42.059 -0.027 0.000 1.146 4252 L HN 0.023 nan 8.230 nan 0.000 0.484 4253 L N 0.000 121.210 121.223 -0.022 0.000 2.949 4253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 4253 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 4253 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 4253 L HN 0.000 nan 8.230 nan 0.000 0.502