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 1fdj_1_D DATA FIRST_RESID 4001 DATA SEQUENCE AHRFPALTPE QKKELSDIAQ RIVANGKGIL AADESVGTMG NRLQRIKVEN DATA SEQUENCE SEENRRQFRE ILFTVDNSIN QSIGGVILFH ETLYQKDSQG KLFRNILKEK DATA SEQUENCE GIVVGIKLDQ GGAPLAGTNK ETTIQGLDGL SERCAQYKKD GVDFGKWRAV DATA SEQUENCE LRIADQCPSS LAIQENANTL ARYASICQQN GLVPIVEPEV IPDGDHDLEH DATA SEQUENCE CQYVTEKVLA AVYKALNDHH VYLEGTLLKP NMVTAGHACT KKYTPEQVAM DATA SEQUENCE ATVTALHRTV PAAVPGICFL SGGMSEEDAT LNLNAINLCP LPKPWKLSFS DATA SEQUENCE YGRALQASAL AAWGGKAENK KATQEAFMKR AVVNCQAAKG QYVHTGSSGA DATA SEQUENCE ASTQSLFTAS YTY 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 4001 A HA 0.000 nan 4.320 nan 0.000 0.244 4001 A C 0.000 177.617 177.584 0.054 0.000 1.274 4001 A CA 0.000 52.152 52.037 0.191 0.000 0.836 4001 A CB 0.000 19.098 19.000 0.162 0.000 0.831 4002 H N 1.253 120.273 119.070 -0.083 0.000 2.560 4002 H HA 0.086 4.638 4.556 -0.007 0.000 0.283 4002 H C 1.220 176.409 175.328 -0.233 0.000 1.028 4002 H CA 1.369 57.345 56.048 -0.121 0.000 1.221 4002 H CB -0.309 29.403 29.762 -0.082 0.000 1.363 4002 H HN 0.547 nan 8.280 nan 0.000 0.594 4003 R N -0.248 119.688 120.500 -0.941 0.000 2.310 4003 R HA 0.143 4.479 4.340 -0.007 0.000 0.202 4003 R C -0.239 175.442 176.300 -1.032 0.000 0.933 4003 R CA 0.097 55.550 56.100 -1.077 0.000 1.054 4003 R CB 0.254 29.820 30.300 -1.223 0.000 0.985 4003 R HN 0.201 nan 8.270 nan 0.000 0.489 4004 F N 1.201 121.043 119.950 -0.182 0.000 2.449 4004 F HA 0.343 4.866 4.527 -0.007 0.000 0.329 4004 F C -2.035 173.673 175.800 -0.153 0.000 1.245 4004 F CA -2.456 55.456 58.000 -0.146 0.000 1.193 4004 F CB 0.696 39.614 39.000 -0.136 0.000 1.425 4004 F HN -0.238 nan 8.300 nan 0.000 0.544 4005 P HA 0.175 nan 4.420 nan 0.000 0.268 4005 P C 0.540 177.827 177.300 -0.022 0.000 1.205 4005 P CA 0.043 63.115 63.100 -0.046 0.000 0.771 4005 P CB 1.389 33.054 31.700 -0.058 0.000 0.858 4006 A N 2.900 125.708 122.820 -0.021 0.000 1.855 4006 A HA 0.050 4.366 4.320 -0.007 0.000 0.213 4006 A C 0.626 178.201 177.584 -0.014 0.000 1.195 4006 A CA 1.308 53.348 52.037 0.005 0.000 0.610 4006 A CB -0.507 18.526 19.000 0.055 0.000 0.837 4006 A HN 0.438 nan 8.150 nan 0.000 0.444 4007 L N -0.322 120.875 121.223 -0.044 0.000 2.322 4007 L HA 0.466 4.802 4.340 -0.007 0.000 0.269 4007 L C 0.786 177.597 176.870 -0.098 0.000 1.012 4007 L CA -0.050 54.739 54.840 -0.085 0.000 0.815 4007 L CB 1.413 43.376 42.059 -0.160 0.000 1.295 4007 L HN 0.430 nan 8.230 nan 0.000 0.438 4008 T N -2.019 112.478 114.554 -0.094 0.000 2.897 4008 T HA 0.453 4.799 4.350 -0.007 0.000 0.278 4008 T C -2.075 172.558 174.700 -0.112 0.000 0.981 4008 T CA -1.743 60.306 62.100 -0.084 0.000 0.973 4008 T CB 1.329 70.162 68.868 -0.058 0.000 1.092 4008 T HN 0.375 nan 8.240 nan 0.000 0.543 4009 P HA -0.047 nan 4.420 nan 0.000 0.216 4009 P C 1.128 178.378 177.300 -0.084 0.000 1.150 4009 P CA 1.029 64.075 63.100 -0.089 0.000 0.837 4009 P CB 0.056 31.724 31.700 -0.052 0.000 0.786 4010 E N -0.471 119.691 120.200 -0.063 0.000 2.047 4010 E HA -0.176 4.169 4.350 -0.007 0.000 0.191 4010 E C 2.169 178.734 176.600 -0.057 0.000 0.987 4010 E CA 1.151 57.523 56.400 -0.047 0.000 0.799 4010 E CB -0.818 28.863 29.700 -0.032 0.000 0.752 4010 E HN 0.359 nan 8.360 nan 0.000 0.449 4011 Q N 0.567 120.322 119.800 -0.074 0.000 2.084 4011 Q HA -0.142 4.194 4.340 -0.007 0.000 0.202 4011 Q C 2.048 177.973 176.000 -0.125 0.000 0.978 4011 Q CA 1.231 56.988 55.803 -0.078 0.000 0.844 4011 Q CB -0.116 28.574 28.738 -0.079 0.000 0.898 4011 Q HN 0.174 nan 8.270 nan 0.000 0.426 4012 K N 0.829 121.090 120.400 -0.232 0.000 2.057 4012 K HA -0.155 4.161 4.320 -0.007 0.000 0.207 4012 K C 2.096 178.614 176.600 -0.137 0.000 1.049 4012 K CA 1.004 57.033 56.287 -0.430 0.000 0.931 4012 K CB -0.091 31.998 32.500 -0.684 0.000 0.714 4012 K HN 0.050 nan 8.250 nan 0.000 0.440 4013 K N 1.538 121.898 120.400 -0.066 0.000 2.057 4013 K HA -0.228 4.088 4.320 -0.007 0.000 0.207 4013 K C 2.092 178.710 176.600 0.030 0.000 1.049 4013 K CA 1.632 57.924 56.287 0.009 0.000 0.931 4013 K CB 0.048 32.547 32.500 -0.002 0.000 0.714 4013 K HN 0.156 nan 8.250 nan 0.000 0.440 4014 E N 0.647 120.855 120.200 0.013 0.000 2.047 4014 E HA -0.194 4.151 4.350 -0.007 0.000 0.191 4014 E C 2.131 178.762 176.600 0.051 0.000 0.987 4014 E CA 1.041 57.456 56.400 0.026 0.000 0.799 4014 E CB -0.091 29.619 29.700 0.016 0.000 0.752 4014 E HN 0.314 nan 8.360 nan 0.000 0.449 4015 L N 1.104 122.367 121.223 0.066 0.000 2.042 4015 L HA -0.210 4.126 4.340 -0.007 0.000 0.210 4015 L C 2.849 179.801 176.870 0.136 0.000 1.076 4015 L CA 1.641 56.548 54.840 0.112 0.000 0.749 4015 L CB -0.511 41.643 42.059 0.158 0.000 0.893 4015 L HN 0.262 nan 8.230 nan 0.000 0.432 4016 S N -1.259 114.552 115.700 0.186 0.000 2.383 4016 S HA -0.165 4.301 4.470 -0.007 0.000 0.227 4016 S C 1.574 176.214 174.600 0.066 0.000 1.026 4016 S CA 1.043 59.329 58.200 0.143 0.000 0.981 4016 S CB -0.425 62.891 63.200 0.193 0.000 0.818 4016 S HN 0.345 nan 8.310 nan 0.000 0.472 4017 D N 2.053 122.488 120.400 0.058 0.000 2.104 4017 D HA -0.020 4.616 4.640 -0.007 0.000 0.194 4017 D C 1.896 178.208 176.300 0.019 0.000 0.994 4017 D CA 1.149 55.168 54.000 0.032 0.000 0.830 4017 D CB -0.436 40.381 40.800 0.029 0.000 0.959 4017 D HN 0.441 nan 8.370 nan 0.000 0.452 4018 I N 0.982 121.568 120.570 0.027 0.000 2.226 4018 I HA -0.255 3.911 4.170 -0.007 0.000 0.245 4018 I C 2.466 178.567 176.117 -0.027 0.000 1.100 4018 I CA 1.074 62.384 61.300 0.016 0.000 1.374 4018 I CB -0.227 37.802 38.000 0.048 0.000 1.057 4018 I HN -0.071 nan 8.210 nan 0.000 0.413 4019 A N 0.039 122.843 122.820 -0.026 0.000 1.902 4019 A HA -0.246 4.070 4.320 -0.007 0.000 0.217 4019 A C 2.258 179.796 177.584 -0.077 0.000 1.181 4019 A CA 1.553 53.547 52.037 -0.071 0.000 0.623 4019 A CB -0.556 18.417 19.000 -0.046 0.000 0.818 4019 A HN 0.460 nan 8.150 nan 0.000 0.443 4020 Q N -1.190 118.585 119.800 -0.041 0.000 2.172 4020 Q HA -0.034 4.302 4.340 -0.007 0.000 0.200 4020 Q C 2.348 178.320 176.000 -0.048 0.000 0.964 4020 Q CA 0.775 56.555 55.803 -0.038 0.000 0.855 4020 Q CB -0.074 28.655 28.738 -0.015 0.000 0.918 4020 Q HN 0.579 nan 8.270 nan 0.000 0.444 4021 R N 0.365 120.839 120.500 -0.043 0.000 2.081 4021 R HA -0.110 4.226 4.340 -0.007 0.000 0.235 4021 R C 2.110 178.366 176.300 -0.073 0.000 1.131 4021 R CA 1.145 57.219 56.100 -0.043 0.000 0.960 4021 R CB -0.166 30.119 30.300 -0.025 0.000 0.856 4021 R HN 0.288 nan 8.270 nan 0.000 0.436 4022 I N 0.362 120.862 120.570 -0.116 0.000 2.286 4022 I HA -0.204 3.962 4.170 -0.007 0.000 0.248 4022 I C 1.871 177.875 176.117 -0.189 0.000 1.115 4022 I CA 1.085 62.276 61.300 -0.182 0.000 1.392 4022 I CB 0.002 37.816 38.000 -0.310 0.000 1.065 4022 I HN 0.069 nan 8.210 nan 0.000 0.418 4023 V N -1.813 118.006 119.914 -0.158 0.000 3.578 4023 V HA 0.471 4.587 4.120 -0.007 0.000 0.290 4023 V C 1.038 177.082 176.094 -0.084 0.000 1.376 4023 V CA -0.481 61.732 62.300 -0.145 0.000 1.083 4023 V CB -1.019 30.721 31.823 -0.139 0.000 0.911 4023 V HN 0.161 nan 8.190 nan 0.000 0.433 4024 A N 1.574 124.354 122.820 -0.066 0.000 2.483 4024 A HA 0.363 4.679 4.320 -0.007 0.000 0.238 4024 A C 1.157 178.726 177.584 -0.025 0.000 1.070 4024 A CA 0.580 52.596 52.037 -0.035 0.000 0.770 4024 A CB -0.381 18.602 19.000 -0.028 0.000 1.008 4024 A HN 0.735 nan 8.150 nan 0.000 0.497 4025 N N 0.155 118.851 118.700 -0.007 0.000 2.741 4025 N HA -0.235 4.501 4.740 -0.007 0.000 0.251 4025 N C 0.903 176.423 175.510 0.018 0.000 1.112 4025 N CA 2.458 55.512 53.050 0.006 0.000 0.750 4025 N CB -1.516 36.974 38.487 0.005 0.000 1.119 4025 N HN 2.155 nan 8.380 nan 0.000 0.561 4026 G N -1.036 107.774 108.800 0.016 0.000 2.176 4026 G HA2 -0.357 3.599 3.960 -0.007 0.000 0.253 4026 G HA3 -0.357 3.599 3.960 -0.007 0.000 0.253 4026 G C 0.115 175.044 174.900 0.048 0.000 0.979 4026 G CA 0.707 45.835 45.100 0.046 0.000 0.641 4026 G HN 0.520 nan 8.290 nan 0.000 0.530 4027 K N 0.386 120.776 120.400 -0.017 0.000 2.276 4027 K HA 0.488 4.804 4.320 -0.007 0.000 0.259 4027 K C 1.024 177.451 176.600 -0.289 0.000 1.001 4027 K CA 0.475 56.719 56.287 -0.072 0.000 0.927 4027 K CB 0.819 33.270 32.500 -0.081 0.000 0.969 4027 K HN 0.353 nan 8.250 nan 0.000 0.490 4028 G N 0.839 109.276 108.800 -0.605 0.000 3.251 4028 G HA2 0.671 4.627 3.960 -0.007 0.000 0.248 4028 G HA3 0.671 4.627 3.960 -0.007 0.000 0.248 4028 G C -1.035 173.344 174.900 -0.867 0.000 1.320 4028 G CA -0.828 43.430 45.100 -1.403 0.000 0.982 4028 G HN 0.470 nan 8.290 nan 0.000 0.575 4029 I N 0.167 120.231 120.570 -0.843 0.000 2.545 4029 I HA 0.345 4.511 4.170 -0.007 0.000 0.292 4029 I C -1.171 174.934 176.117 -0.020 0.000 1.040 4029 I CA -0.760 60.371 61.300 -0.280 0.000 1.068 4029 I CB 2.312 40.193 38.000 -0.199 0.000 1.251 4029 I HN 0.295 nan 8.210 nan 0.000 0.424 4030 L N 6.309 127.613 121.223 0.135 0.000 2.264 4030 L HA 0.683 5.019 4.340 -0.007 0.000 0.289 4030 L C 0.027 177.017 176.870 0.200 0.000 1.044 4030 L CA -0.054 54.938 54.840 0.252 0.000 0.807 4030 L CB 1.121 43.372 42.059 0.320 0.000 1.192 4030 L HN 0.686 nan 8.230 nan 0.000 0.425 4031 A N 5.008 127.952 122.820 0.206 0.000 2.478 4031 A HA 0.698 5.014 4.320 -0.007 0.000 0.327 4031 A C 0.505 178.170 177.584 0.136 0.000 1.431 4031 A CA 0.086 52.225 52.037 0.171 0.000 1.014 4031 A CB -0.034 19.075 19.000 0.181 0.000 1.143 4031 A HN 1.070 nan 8.150 nan 0.000 0.532 4032 A N 2.821 125.716 122.820 0.125 0.000 2.827 4032 A HA 0.388 4.704 4.320 -0.007 0.000 0.300 4032 A C 0.424 178.067 177.584 0.098 0.000 1.237 4032 A CA 0.123 52.218 52.037 0.096 0.000 0.964 4032 A CB -0.197 18.874 19.000 0.118 0.000 1.143 4032 A HN 0.694 nan 8.150 nan 0.000 0.554 4033 D N -0.438 120.016 120.400 0.090 0.000 2.561 4033 D HA 0.119 4.755 4.640 -0.007 0.000 0.232 4033 D C -0.395 175.915 176.300 0.016 0.000 1.198 4033 D CA -0.180 53.892 54.000 0.120 0.000 0.826 4033 D CB -0.202 40.682 40.800 0.141 0.000 0.992 4033 D HN 0.324 nan 8.370 nan 0.000 0.490 4034 E N 0.766 120.910 120.200 -0.093 0.000 2.376 4034 E HA 0.192 4.538 4.350 -0.007 0.000 0.266 4034 E C 0.652 176.968 176.600 -0.473 0.000 1.009 4034 E CA -0.180 56.078 56.400 -0.237 0.000 0.902 4034 E CB 0.799 30.380 29.700 -0.199 0.000 0.972 4034 E HN 0.303 nan 8.360 nan 0.000 0.439 4035 S N 1.348 116.699 115.700 -0.581 0.000 2.626 4035 S HA 0.066 4.532 4.470 -0.007 0.000 0.257 4035 S C 1.348 175.573 174.600 -0.625 0.000 1.288 4035 S CA -0.733 56.836 58.200 -1.052 0.000 0.980 4035 S CB 0.657 63.541 63.200 -0.528 0.000 0.975 4035 S HN 0.285 nan 8.310 nan 0.000 0.577 4036 V N 1.503 121.124 119.914 -0.488 0.000 2.282 4036 V HA -0.123 3.993 4.120 -0.007 0.000 0.249 4036 V C 2.787 178.803 176.094 -0.129 0.000 1.057 4036 V CA 2.390 64.579 62.300 -0.186 0.000 1.032 4036 V CB -1.995 29.807 31.823 -0.035 0.000 0.645 4036 V HN 1.041 nan 8.190 nan 0.000 0.447 4037 G N -0.415 108.318 108.800 -0.113 0.000 2.421 4037 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.216 4037 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.216 4037 G C 1.688 176.535 174.900 -0.088 0.000 1.171 4037 G CA 1.521 46.578 45.100 -0.071 0.000 0.775 4037 G HN 0.485 nan 8.290 nan 0.000 0.543 4038 T N 1.438 115.913 114.554 -0.132 0.000 2.708 4038 T HA -0.090 4.256 4.350 -0.007 0.000 0.266 4038 T C 2.467 177.082 174.700 -0.141 0.000 1.037 4038 T CA 1.201 63.210 62.100 -0.151 0.000 1.146 4038 T CB -0.180 68.544 68.868 -0.240 0.000 0.865 4038 T HN -0.001 nan 8.240 nan 0.000 0.435 4039 M N 1.185 120.692 119.600 -0.155 0.000 2.213 4039 M HA 0.024 4.500 4.480 -0.007 0.000 0.263 4039 M C 2.724 178.973 176.300 -0.086 0.000 1.062 4039 M CA 1.192 56.421 55.300 -0.118 0.000 1.105 4039 M CB -1.683 30.853 32.600 -0.108 0.000 1.385 4039 M HN 0.415 nan 8.290 nan 0.000 0.417 4040 G N 0.319 109.074 108.800 -0.074 0.000 2.440 4040 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.218 4040 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.218 4040 G C 1.469 176.338 174.900 -0.052 0.000 1.154 4040 G CA 0.934 46.003 45.100 -0.050 0.000 0.767 4040 G HN 0.541 nan 8.290 nan 0.000 0.552 4041 N N 0.103 118.768 118.700 -0.058 0.000 2.166 4041 N HA -0.087 4.649 4.740 -0.007 0.000 0.186 4041 N C 2.451 177.925 175.510 -0.059 0.000 1.019 4041 N CA 0.769 53.788 53.050 -0.050 0.000 0.856 4041 N CB -0.097 38.362 38.487 -0.047 0.000 0.993 4041 N HN 0.245 nan 8.380 nan 0.000 0.426 4042 R N 0.829 121.282 120.500 -0.079 0.000 2.062 4042 R HA 0.103 4.439 4.340 -0.007 0.000 0.226 4042 R C 2.350 178.589 176.300 -0.101 0.000 1.125 4042 R CA 0.573 56.617 56.100 -0.094 0.000 0.966 4042 R CB -0.186 30.041 30.300 -0.122 0.000 0.861 4042 R HN 0.153 nan 8.270 nan 0.000 0.433 4043 L N 0.827 121.994 121.223 -0.093 0.000 2.079 4043 L HA -0.237 4.099 4.340 -0.007 0.000 0.210 4043 L C 2.717 179.545 176.870 -0.070 0.000 1.081 4043 L CA 1.456 56.249 54.840 -0.078 0.000 0.752 4043 L CB -0.510 41.524 42.059 -0.041 0.000 0.896 4043 L HN 0.356 nan 8.230 nan 0.000 0.433 4044 Q N 0.879 120.644 119.800 -0.058 0.000 2.226 4044 Q HA -0.239 4.097 4.340 -0.007 0.000 0.204 4044 Q C 2.236 178.204 176.000 -0.053 0.000 0.975 4044 Q CA 1.240 57.013 55.803 -0.050 0.000 0.866 4044 Q CB -0.147 28.567 28.738 -0.040 0.000 0.915 4044 Q HN 0.393 nan 8.270 nan 0.000 0.440 4045 R N 1.446 121.911 120.500 -0.059 0.000 2.316 4045 R HA -0.066 4.270 4.340 -0.007 0.000 0.202 4045 R C 1.059 177.322 176.300 -0.062 0.000 1.029 4045 R CA 1.143 57.211 56.100 -0.055 0.000 1.018 4045 R CB -0.101 30.166 30.300 -0.055 0.000 0.888 4045 R HN 0.606 nan 8.270 nan 0.000 0.471 4046 I N -3.075 117.448 120.570 -0.077 0.000 3.597 4046 I HA 0.297 4.463 4.170 -0.007 0.000 0.323 4046 I C -0.657 175.394 176.117 -0.110 0.000 1.535 4046 I CA -0.750 60.495 61.300 -0.092 0.000 1.028 4046 I CB 0.535 38.471 38.000 -0.107 0.000 1.354 4046 I HN -0.108 nan 8.210 nan 0.000 0.544 4047 K N -0.042 120.305 120.400 -0.089 0.000 3.407 4047 K HA -0.114 4.202 4.320 -0.007 0.000 0.312 4047 K C -0.061 176.476 176.600 -0.104 0.000 1.302 4047 K CA 0.740 56.974 56.287 -0.088 0.000 0.931 4047 K CB -1.820 30.627 32.500 -0.089 0.000 1.257 4047 K HN 0.359 nan 8.250 nan 0.000 0.454 4048 V N 1.685 121.531 119.914 -0.113 0.000 2.465 4048 V HA 0.109 4.225 4.120 -0.007 0.000 0.279 4048 V C 0.698 176.757 176.094 -0.059 0.000 1.045 4048 V CA -0.537 61.694 62.300 -0.114 0.000 0.938 4048 V CB 1.552 33.291 31.823 -0.140 0.000 0.986 4048 V HN 0.178 nan 8.190 nan 0.000 0.467 4049 E N 3.768 123.943 120.200 -0.042 0.000 2.360 4049 E HA 0.036 4.381 4.350 -0.007 0.000 0.269 4049 E C 0.033 176.635 176.600 0.003 0.000 1.022 4049 E CA -0.463 55.926 56.400 -0.018 0.000 0.887 4049 E CB 0.487 30.180 29.700 -0.013 0.000 0.990 4049 E HN 0.659 nan 8.360 nan 0.000 0.426 4050 N N 2.981 121.682 118.700 0.002 0.000 2.421 4050 N HA 0.020 4.756 4.740 -0.007 0.000 0.260 4050 N C -1.786 173.739 175.510 0.026 0.000 1.173 4050 N CA -0.067 52.990 53.050 0.012 0.000 0.960 4050 N CB 0.275 38.760 38.487 -0.004 0.000 1.273 4050 N HN 0.417 nan 8.380 nan 0.000 0.497 4051 S N 1.025 116.752 115.700 0.046 0.000 2.549 4051 S HA 0.263 4.729 4.470 -0.007 0.000 0.280 4051 S C 0.837 175.482 174.600 0.075 0.000 1.109 4051 S CA -0.894 57.338 58.200 0.054 0.000 0.905 4051 S CB 1.664 64.894 63.200 0.049 0.000 1.081 4051 S HN 0.510 nan 8.310 nan 0.000 0.477 4052 E N 0.673 120.920 120.200 0.079 0.000 2.147 4052 E HA -0.306 4.040 4.350 -0.007 0.000 0.199 4052 E C 1.529 178.193 176.600 0.106 0.000 1.005 4052 E CA 1.996 58.455 56.400 0.098 0.000 0.810 4052 E CB -0.115 29.642 29.700 0.096 0.000 0.736 4052 E HN 0.749 nan 8.360 nan 0.000 0.460 4053 E N 0.699 120.957 120.200 0.096 0.000 2.072 4053 E HA -0.164 4.182 4.350 -0.007 0.000 0.191 4053 E C 1.526 178.213 176.600 0.145 0.000 0.985 4053 E CA 2.031 58.495 56.400 0.106 0.000 0.801 4053 E CB -0.259 29.494 29.700 0.088 0.000 0.750 4053 E HN 0.378 nan 8.360 nan 0.000 0.452 4054 N N -0.556 118.238 118.700 0.156 0.000 2.244 4054 N HA -0.071 4.665 4.740 -0.007 0.000 0.183 4054 N C 1.818 177.472 175.510 0.240 0.000 1.016 4054 N CA 0.987 54.182 53.050 0.242 0.000 0.866 4054 N CB -0.018 38.586 38.487 0.195 0.000 0.980 4054 N HN 0.057 nan 8.380 nan 0.000 0.430 4055 R N 0.439 121.033 120.500 0.156 0.000 2.073 4055 R HA 0.055 4.391 4.340 -0.007 0.000 0.229 4055 R C 2.204 178.569 176.300 0.109 0.000 1.120 4055 R CA 0.677 56.852 56.100 0.124 0.000 0.967 4055 R CB -0.073 30.288 30.300 0.102 0.000 0.862 4055 R HN 0.178 nan 8.270 nan 0.000 0.436 4056 R N 1.002 121.590 120.500 0.146 0.000 2.115 4056 R HA -0.132 4.204 4.340 -0.007 0.000 0.230 4056 R C 1.901 178.292 176.300 0.152 0.000 1.111 4056 R CA 1.443 57.671 56.100 0.213 0.000 0.976 4056 R CB 0.095 30.511 30.300 0.193 0.000 0.870 4056 R HN 0.327 nan 8.270 nan 0.000 0.445 4057 Q N -0.643 119.214 119.800 0.095 0.000 2.016 4057 Q HA -0.174 4.162 4.340 -0.007 0.000 0.200 4057 Q C 1.905 177.734 176.000 -0.284 0.000 0.978 4057 Q CA 1.815 57.632 55.803 0.023 0.000 0.833 4057 Q CB -0.207 28.654 28.738 0.205 0.000 0.895 4057 Q HN 0.325 nan 8.270 nan 0.000 0.427 4058 F N 1.403 120.987 119.950 -0.610 0.000 2.095 4058 F HA -0.232 4.291 4.527 -0.008 0.000 0.298 4058 F C 2.248 177.580 175.800 -0.779 0.000 1.104 4058 F CA 1.422 58.816 58.000 -1.010 0.000 1.232 4058 F CB 0.136 38.629 39.000 -0.845 0.000 0.987 4058 F HN -0.098 nan 8.300 nan 0.000 0.475 4059 R N 0.064 120.126 120.500 -0.730 0.000 2.120 4059 R HA -0.185 4.151 4.340 -0.007 0.000 0.234 4059 R C 2.245 177.629 176.300 -1.527 0.000 1.123 4059 R CA 1.505 56.894 56.100 -1.185 0.000 0.975 4059 R CB -0.530 29.267 30.300 -0.838 0.000 0.866 4059 R HN 0.466 nan 8.270 nan 0.000 0.446 4060 E N 1.224 120.869 120.200 -0.925 0.000 2.051 4060 E HA -0.199 4.147 4.350 -0.007 0.000 0.192 4060 E C 1.913 178.174 176.600 -0.565 0.000 0.991 4060 E CA 1.108 57.120 56.400 -0.645 0.000 0.799 4060 E CB -0.015 29.664 29.700 -0.036 0.000 0.748 4060 E HN 0.292 nan 8.360 nan 0.000 0.449 4061 I N 1.113 121.318 120.570 -0.608 0.000 2.194 4061 I HA -0.335 3.830 4.170 -0.007 0.000 0.246 4061 I C 2.414 178.208 176.117 -0.538 0.000 1.093 4061 I CA 1.082 62.069 61.300 -0.522 0.000 1.355 4061 I CB -0.274 37.342 38.000 -0.640 0.000 1.046 4061 I HN 0.242 nan 8.210 nan 0.000 0.413 4062 L N -0.616 120.090 121.223 -0.863 0.000 2.072 4062 L HA -0.161 4.175 4.340 -0.007 0.000 0.205 4062 L C 2.345 179.032 176.870 -0.305 0.000 1.079 4062 L CA 1.083 55.449 54.840 -0.791 0.000 0.752 4062 L CB -0.670 40.620 42.059 -1.283 0.000 0.906 4062 L HN 0.152 nan 8.230 nan 0.000 0.436 4063 F N 0.195 119.894 119.950 -0.420 0.000 2.661 4063 F HA -0.055 4.467 4.527 -0.008 0.000 0.298 4063 F C 2.357 178.069 175.800 -0.147 0.000 1.137 4063 F CA 0.853 58.686 58.000 -0.278 0.000 1.454 4063 F CB -1.455 37.298 39.000 -0.412 0.000 1.103 4063 F HN 0.159 nan 8.300 nan 0.000 0.577 4064 T N -2.155 112.406 114.554 0.011 0.000 3.186 4064 T HA 0.353 4.699 4.350 -0.007 0.000 0.257 4064 T C 0.567 175.285 174.700 0.030 0.000 1.029 4064 T CA -0.045 62.072 62.100 0.027 0.000 0.916 4064 T CB -1.182 67.689 68.868 0.006 0.000 1.041 4064 T HN -0.035 nan 8.240 nan 0.000 0.562 4065 V N -0.766 119.180 119.914 0.054 0.000 3.503 4065 V HA 0.321 4.437 4.120 -0.007 0.000 0.300 4065 V C 0.254 176.385 176.094 0.062 0.000 1.099 4065 V CA -1.105 61.239 62.300 0.073 0.000 1.117 4065 V CB 0.068 31.981 31.823 0.150 0.000 1.122 4065 V HN 0.159 nan 8.190 nan 0.000 0.476 4066 D N 0.987 121.417 120.400 0.049 0.000 2.406 4066 D HA -0.023 4.613 4.640 -0.007 0.000 0.234 4066 D C 0.948 177.270 176.300 0.037 0.000 1.196 4066 D CA 0.683 54.705 54.000 0.036 0.000 0.881 4066 D CB -0.001 40.815 40.800 0.026 0.000 1.205 4066 D HN 0.762 nan 8.370 nan 0.000 0.453 4067 N N -0.330 118.387 118.700 0.030 0.000 2.443 4067 N HA -0.150 4.586 4.740 -0.007 0.000 0.184 4067 N C 1.440 176.963 175.510 0.022 0.000 1.037 4067 N CA 0.905 53.971 53.050 0.027 0.000 0.896 4067 N CB 0.036 38.536 38.487 0.021 0.000 0.959 4067 N HN 0.335 nan 8.380 nan 0.000 0.442 4068 S N -0.226 115.485 115.700 0.017 0.000 2.500 4068 S HA -0.144 4.322 4.470 -0.007 0.000 0.239 4068 S C 1.674 176.278 174.600 0.006 0.000 0.989 4068 S CA 0.766 58.972 58.200 0.010 0.000 0.951 4068 S CB -0.706 62.497 63.200 0.005 0.000 0.759 4068 S HN 0.411 nan 8.310 nan 0.000 0.523 4069 I N 2.675 123.252 120.570 0.012 0.000 2.756 4069 I HA -0.042 4.124 4.170 -0.007 0.000 0.262 4069 I C 1.699 177.828 176.117 0.020 0.000 1.225 4069 I CA 0.997 62.302 61.300 0.007 0.000 1.472 4069 I CB -1.688 36.337 38.000 0.042 0.000 1.094 4069 I HN 0.550 nan 8.210 nan 0.000 0.454 4070 N N 0.843 119.555 118.700 0.020 0.000 2.571 4070 N HA -0.136 4.600 4.740 -0.007 0.000 0.189 4070 N C 1.396 176.912 175.510 0.009 0.000 1.154 4070 N CA 0.322 53.381 53.050 0.014 0.000 0.907 4070 N CB -0.269 38.225 38.487 0.011 0.000 0.977 4070 N HN 0.604 nan 8.380 nan 0.000 0.449 4071 Q N -0.637 119.170 119.800 0.012 0.000 2.319 4071 Q HA 0.221 4.557 4.340 -0.007 0.000 0.209 4071 Q C 0.750 176.766 176.000 0.026 0.000 0.884 4071 Q CA 0.184 55.996 55.803 0.014 0.000 0.938 4071 Q CB 0.814 29.560 28.738 0.013 0.000 1.098 4071 Q HN 0.357 nan 8.270 nan 0.000 0.517 4072 S N -0.320 115.400 115.700 0.032 0.000 2.830 4072 S HA 0.212 4.677 4.470 -0.007 0.000 0.249 4072 S C 0.440 175.096 174.600 0.094 0.000 1.084 4072 S CA -0.086 58.161 58.200 0.078 0.000 0.852 4072 S CB 0.969 64.202 63.200 0.056 0.000 0.802 4072 S HN 0.088 nan 8.310 nan 0.000 0.481 4073 I N 1.930 122.531 120.570 0.051 0.000 2.377 4073 I HA 0.432 4.598 4.170 -0.007 0.000 0.293 4073 I C 1.163 177.264 176.117 -0.027 0.000 0.987 4073 I CA -0.051 61.260 61.300 0.018 0.000 1.185 4073 I CB 1.053 39.108 38.000 0.092 0.000 1.341 4073 I HN 0.317 nan 8.210 nan 0.000 0.455 4074 G N 3.966 112.712 108.800 -0.090 0.000 2.944 4074 G HA2 0.440 4.396 3.960 -0.007 0.000 0.220 4074 G HA3 0.440 4.396 3.960 -0.007 0.000 0.220 4074 G C 0.447 175.313 174.900 -0.057 0.000 1.100 4074 G CA 0.091 45.142 45.100 -0.081 0.000 0.780 4074 G HN 0.787 nan 8.290 nan 0.000 0.539 4075 G N -0.726 108.049 108.800 -0.041 0.000 2.742 4075 G HA2 0.498 4.453 3.960 -0.007 0.000 0.296 4075 G HA3 0.498 4.453 3.960 -0.007 0.000 0.296 4075 G C -1.973 173.024 174.900 0.161 0.000 1.436 4075 G CA -0.393 44.768 45.100 0.102 0.000 0.928 4075 G HN 0.383 nan 8.290 nan 0.000 0.520 4076 V N 1.876 121.911 119.914 0.201 0.000 2.531 4076 V HA 0.481 4.597 4.120 -0.007 0.000 0.301 4076 V C -0.176 175.943 176.094 0.042 0.000 1.034 4076 V CA -0.651 61.704 62.300 0.092 0.000 0.865 4076 V CB 1.641 33.402 31.823 -0.103 0.000 0.995 4076 V HN 0.682 nan 8.190 nan 0.000 0.424 4077 I N 5.498 126.122 120.570 0.090 0.000 2.315 4077 I HA 0.405 4.571 4.170 -0.007 0.000 0.291 4077 I C -0.668 175.440 176.117 -0.014 0.000 1.006 4077 I CA -0.356 60.932 61.300 -0.020 0.000 1.265 4077 I CB 1.175 39.246 38.000 0.118 0.000 1.387 4077 I HN 0.321 nan 8.210 nan 0.000 0.475 4078 L N 6.352 127.515 121.223 -0.101 0.000 2.334 4078 L HA 0.508 4.844 4.340 -0.007 0.000 0.270 4078 L C -0.458 176.438 176.870 0.043 0.000 1.018 4078 L CA -0.343 54.486 54.840 -0.017 0.000 0.811 4078 L CB 1.331 43.322 42.059 -0.113 0.000 1.271 4078 L HN 0.377 nan 8.230 nan 0.000 0.443 4079 F N -0.432 119.505 119.950 -0.021 0.000 2.399 4079 F HA 0.235 4.757 4.527 -0.007 0.000 0.328 4079 F C 1.688 177.510 175.800 0.037 0.000 1.084 4079 F CA -0.185 57.827 58.000 0.019 0.000 1.053 4079 F CB 0.958 39.989 39.000 0.051 0.000 1.209 4079 F HN 0.715 nan 8.300 nan 0.000 0.502 4080 H N 2.436 121.007 119.070 -0.831 0.000 2.272 4080 H HA -0.308 4.243 4.556 -0.009 0.000 0.289 4080 H C 2.034 177.256 175.328 -0.176 0.000 1.100 4080 H CA 2.993 58.757 56.048 -0.474 0.000 1.209 4080 H CB -0.145 29.342 29.762 -0.459 0.000 1.348 4080 H HN 0.793 nan 8.280 nan 0.000 0.481 4081 E N -1.173 118.914 120.200 -0.189 0.000 2.049 4081 E HA -0.213 4.133 4.350 -0.007 0.000 0.198 4081 E C 2.065 178.710 176.600 0.075 0.000 1.007 4081 E CA 1.957 58.394 56.400 0.061 0.000 0.809 4081 E CB -0.646 29.205 29.700 0.252 0.000 0.749 4081 E HN 0.493 nan 8.360 nan 0.000 0.450 4082 T N 1.400 116.045 114.554 0.152 0.000 2.849 4082 T HA -0.137 4.209 4.350 -0.007 0.000 0.270 4082 T C 1.695 176.448 174.700 0.090 0.000 1.066 4082 T CA 1.176 63.413 62.100 0.228 0.000 1.130 4082 T CB -0.289 68.773 68.868 0.323 0.000 0.864 4082 T HN 0.116 nan 8.240 nan 0.000 0.481 4083 L N 0.255 121.369 121.223 -0.182 0.000 2.265 4083 L HA 0.003 4.339 4.340 -0.007 0.000 0.215 4083 L C 0.824 177.287 176.870 -0.679 0.000 1.117 4083 L CA 1.525 56.081 54.840 -0.474 0.000 0.782 4083 L CB -0.526 41.091 42.059 -0.736 0.000 0.914 4083 L HN 0.295 nan 8.230 nan 0.000 0.441 4084 Y N -1.217 119.017 120.300 -0.110 0.000 2.660 4084 Y HA 0.383 4.934 4.550 0.002 0.000 0.254 4084 Y C 0.701 176.517 175.900 -0.139 0.000 1.176 4084 Y CA -0.759 57.270 58.100 -0.117 0.000 1.195 4084 Y CB -0.207 38.171 38.460 -0.136 0.000 1.190 4084 Y HN 0.199 nan 8.280 nan 0.000 0.535 4085 Q N 0.775 120.504 119.800 -0.118 0.000 2.221 4085 Q HA 0.471 4.807 4.340 -0.007 0.000 0.242 4085 Q C -0.492 175.078 176.000 -0.716 0.000 0.940 4085 Q CA -0.657 54.947 55.803 -0.332 0.000 0.896 4085 Q CB 1.745 30.314 28.738 -0.282 0.000 1.226 4085 Q HN 0.182 nan 8.270 nan 0.000 0.463 4086 K N 0.701 120.683 120.400 -0.696 0.000 2.350 4086 K HA 0.242 4.558 4.320 -0.007 0.000 0.241 4086 K C -0.892 175.353 176.600 -0.592 0.000 0.994 4086 K CA -0.877 55.055 56.287 -0.591 0.000 0.839 4086 K CB 1.155 33.511 32.500 -0.240 0.000 1.244 4086 K HN 0.613 nan 8.250 nan 0.000 0.443 4087 D N -0.521 119.746 120.400 -0.221 0.000 2.425 4087 D HA 0.034 4.670 4.640 -0.007 0.000 0.274 4087 D C 0.328 176.647 176.300 0.032 0.000 1.242 4087 D CA -0.443 53.609 54.000 0.088 0.000 1.060 4087 D CB 0.167 41.114 40.800 0.244 0.000 1.112 4087 D HN 0.247 nan 8.370 nan 0.000 0.561 4088 S N -1.523 114.219 115.700 0.071 0.000 2.603 4088 S HA -0.058 4.407 4.470 -0.007 0.000 0.229 4088 S C 0.898 175.518 174.600 0.033 0.000 0.972 4088 S CA 0.391 58.619 58.200 0.047 0.000 0.935 4088 S CB -0.341 62.894 63.200 0.058 0.000 0.769 4088 S HN 0.420 nan 8.310 nan 0.000 0.536 4089 Q N -0.480 119.338 119.800 0.030 0.000 2.139 4089 Q HA 0.319 4.655 4.340 -0.007 0.000 0.219 4089 Q C 1.017 177.022 176.000 0.010 0.000 0.805 4089 Q CA 0.104 55.921 55.803 0.023 0.000 1.024 4089 Q CB 1.101 29.857 28.738 0.031 0.000 1.163 4089 Q HN 0.467 nan 8.270 nan 0.000 0.485 4090 G N 1.985 110.781 108.800 -0.006 0.000 2.143 4090 G HA2 -0.315 3.641 3.960 -0.007 0.000 0.249 4090 G HA3 -0.315 3.641 3.960 -0.007 0.000 0.249 4090 G C 0.042 174.925 174.900 -0.027 0.000 0.981 4090 G CA 0.263 45.349 45.100 -0.023 0.000 0.665 4090 G HN 0.191 nan 8.290 nan 0.000 0.528 4091 K N 0.453 120.845 120.400 -0.014 0.000 2.211 4091 K HA 0.607 4.923 4.320 -0.007 0.000 0.275 4091 K C 0.867 177.449 176.600 -0.030 0.000 1.024 4091 K CA -0.852 55.435 56.287 -0.001 0.000 0.887 4091 K CB 0.377 32.899 32.500 0.036 0.000 1.084 4091 K HN 0.193 nan 8.250 nan 0.000 0.463 4092 L N 5.328 126.527 121.223 -0.041 0.000 2.499 4092 L HA -0.021 4.315 4.340 -0.007 0.000 0.273 4092 L C 1.160 178.058 176.870 0.045 0.000 1.195 4092 L CA -0.310 54.483 54.840 -0.078 0.000 0.882 4092 L CB 0.099 42.131 42.059 -0.046 0.000 1.133 4092 L HN 0.736 nan 8.230 nan 0.000 0.483 4093 F N 2.150 122.104 119.950 0.007 0.000 2.120 4093 F HA -0.240 4.284 4.527 -0.005 0.000 0.300 4093 F C 2.481 178.211 175.800 -0.116 0.000 1.095 4093 F CA 1.754 59.763 58.000 0.015 0.000 1.249 4093 F CB -0.728 38.342 39.000 0.116 0.000 0.995 4093 F HN 0.574 nan 8.300 nan 0.000 0.480 4094 R N 0.444 120.974 120.500 0.051 0.000 2.152 4094 R HA -0.146 4.190 4.340 -0.007 0.000 0.232 4094 R C 1.617 177.886 176.300 -0.051 0.000 1.117 4094 R CA 1.957 58.013 56.100 -0.073 0.000 0.981 4094 R CB -1.092 29.137 30.300 -0.118 0.000 0.870 4094 R HN 0.362 nan 8.270 nan 0.000 0.451 4095 N N 0.630 119.325 118.700 -0.009 0.000 2.216 4095 N HA 0.001 4.737 4.740 -0.007 0.000 0.183 4095 N C 1.851 177.365 175.510 0.005 0.000 1.017 4095 N CA 1.031 54.080 53.050 -0.003 0.000 0.861 4095 N CB -0.045 38.447 38.487 0.009 0.000 0.986 4095 N HN 0.171 nan 8.380 nan 0.000 0.428 4096 I N 1.365 121.954 120.570 0.031 0.000 2.142 4096 I HA -0.281 3.885 4.170 -0.007 0.000 0.240 4096 I C 2.069 178.180 176.117 -0.011 0.000 1.078 4096 I CA 1.146 62.470 61.300 0.039 0.000 1.343 4096 I CB -0.302 37.761 38.000 0.106 0.000 1.046 4096 I HN 0.142 nan 8.210 nan 0.000 0.405 4097 L N 0.608 121.786 121.223 -0.075 0.000 2.012 4097 L HA -0.255 4.081 4.340 -0.007 0.000 0.210 4097 L C 2.666 179.494 176.870 -0.070 0.000 1.073 4097 L CA 1.574 56.337 54.840 -0.129 0.000 0.748 4097 L CB -0.667 41.230 42.059 -0.269 0.000 0.891 4097 L HN 0.250 nan 8.230 nan 0.000 0.431 4098 K N 0.389 120.755 120.400 -0.057 0.000 2.057 4098 K HA -0.245 4.071 4.320 -0.007 0.000 0.207 4098 K C 2.008 178.599 176.600 -0.015 0.000 1.049 4098 K CA 1.635 57.903 56.287 -0.032 0.000 0.931 4098 K CB 0.059 32.543 32.500 -0.027 0.000 0.714 4098 K HN 0.075 nan 8.250 nan 0.000 0.440 4099 E N 0.770 120.965 120.200 -0.008 0.000 2.153 4099 E HA -0.108 4.238 4.350 -0.007 0.000 0.194 4099 E C 1.387 177.988 176.600 0.003 0.000 0.988 4099 E CA 1.260 57.662 56.400 0.002 0.000 0.811 4099 E CB 0.156 29.862 29.700 0.010 0.000 0.746 4099 E HN 0.218 nan 8.360 nan 0.000 0.466 4100 K N -1.294 119.106 120.400 -0.000 0.000 2.486 4100 K HA 0.043 4.359 4.320 -0.007 0.000 0.194 4100 K C 0.734 177.335 176.600 0.002 0.000 1.033 4100 K CA 0.557 56.847 56.287 0.004 0.000 1.004 4100 K CB 0.222 32.726 32.500 0.006 0.000 0.798 4100 K HN 0.272 nan 8.250 nan 0.000 0.495 4101 G N 1.556 110.354 108.800 -0.003 0.000 2.137 4101 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.237 4101 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.237 4101 G C 0.001 174.899 174.900 -0.004 0.000 1.002 4101 G CA -0.197 44.902 45.100 -0.002 0.000 0.702 4101 G HN 0.218 nan 8.290 nan 0.000 0.515 4102 I N 0.610 121.174 120.570 -0.011 0.000 2.392 4102 I HA 0.411 4.577 4.170 -0.007 0.000 0.295 4102 I C 0.732 176.848 176.117 -0.002 0.000 0.985 4102 I CA -1.216 60.077 61.300 -0.011 0.000 1.221 4102 I CB 1.885 39.869 38.000 -0.027 0.000 1.366 4102 I HN -0.118 nan 8.210 nan 0.000 0.467 4103 V N 6.824 126.764 119.914 0.043 0.000 2.498 4103 V HA 0.193 4.309 4.120 -0.007 0.000 0.279 4103 V C 0.236 176.414 176.094 0.140 0.000 1.048 4103 V CA -0.560 61.806 62.300 0.109 0.000 0.967 4103 V CB 1.392 33.321 31.823 0.176 0.000 0.988 4103 V HN 0.364 nan 8.190 nan 0.000 0.473 4104 V N 4.001 123.912 119.914 -0.004 0.000 2.481 4104 V HA 0.800 4.916 4.120 -0.007 0.000 0.286 4104 V C 0.731 176.499 176.094 -0.542 0.000 1.042 4104 V CA 0.056 62.234 62.300 -0.205 0.000 0.928 4104 V CB 1.430 33.121 31.823 -0.219 0.000 0.986 4104 V HN 1.035 nan 8.190 nan 0.000 0.462 4105 G N 3.078 111.308 108.800 -0.951 0.000 2.605 4105 G HA2 0.757 4.712 3.960 -0.007 0.000 0.296 4105 G HA3 0.757 4.712 3.960 -0.007 0.000 0.296 4105 G C -1.786 172.660 174.900 -0.756 0.000 1.304 4105 G CA -0.590 43.577 45.100 -1.555 0.000 0.941 4105 G HN 0.586 nan 8.290 nan 0.000 0.475 4106 I N -0.287 119.935 120.570 -0.580 0.000 2.582 4106 I HA 0.473 4.639 4.170 -0.007 0.000 0.292 4106 I C -0.079 175.910 176.117 -0.212 0.000 1.066 4106 I CA -1.080 59.967 61.300 -0.422 0.000 1.053 4106 I CB 2.131 39.698 38.000 -0.722 0.000 1.241 4106 I HN 0.451 nan 8.210 nan 0.000 0.421 4107 K N 6.740 127.075 120.400 -0.108 0.000 2.383 4107 K HA 0.194 4.510 4.320 -0.007 0.000 0.286 4107 K C -0.318 176.272 176.600 -0.017 0.000 1.051 4107 K CA -0.174 56.108 56.287 -0.009 0.000 0.974 4107 K CB 0.560 33.104 32.500 0.074 0.000 0.968 4107 K HN 0.626 nan 8.250 nan 0.000 0.475 4108 L N 3.412 124.645 121.223 0.017 0.000 2.590 4108 L HA 0.051 4.387 4.340 -0.007 0.000 0.227 4108 L C 0.425 177.214 176.870 -0.135 0.000 1.099 4108 L CA 0.747 55.640 54.840 0.088 0.000 0.872 4108 L CB -0.803 41.469 42.059 0.356 0.000 1.088 4108 L HN 0.796 nan 8.230 nan 0.000 0.479 4109 D N -0.274 119.822 120.400 -0.507 0.000 2.313 4109 D HA 0.031 4.667 4.640 -0.007 0.000 0.247 4109 D C -0.138 175.866 176.300 -0.493 0.000 1.094 4109 D CA -0.286 53.087 54.000 -1.044 0.000 0.925 4109 D CB 1.463 41.301 40.800 -1.603 0.000 1.188 4109 D HN 0.133 nan 8.370 nan 0.000 0.430 4110 Q N 0.482 120.022 119.800 -0.433 0.000 2.241 4110 Q HA 0.399 4.735 4.340 -0.007 0.000 0.296 4110 Q C 0.412 176.313 176.000 -0.166 0.000 0.889 4110 Q CA -0.472 55.215 55.803 -0.195 0.000 1.089 4110 Q CB 0.770 29.443 28.738 -0.108 0.000 1.195 4110 Q HN 0.808 nan 8.270 nan 0.000 0.451 4111 G N -0.185 108.483 108.800 -0.220 0.000 2.796 4111 G HA2 -0.138 3.818 3.960 -0.007 0.000 0.571 4111 G HA3 -0.138 3.818 3.960 -0.007 0.000 0.571 4111 G C -0.099 174.704 174.900 -0.162 0.000 1.370 4111 G CA -0.761 44.242 45.100 -0.161 0.000 0.856 4111 G HN 0.417 nan 8.290 nan 0.000 0.538 4112 G N -0.967 107.748 108.800 -0.142 0.000 2.462 4112 G HA2 0.929 4.885 3.960 -0.007 0.000 0.319 4112 G HA3 0.929 4.885 3.960 -0.007 0.000 0.319 4112 G C 0.018 174.853 174.900 -0.108 0.000 1.171 4112 G CA 0.470 45.486 45.100 -0.140 0.000 0.920 4112 G HN 2.139 nan 8.290 nan 0.000 0.499 4113 A N 1.853 124.619 122.820 -0.090 0.000 2.374 4113 A HA 0.821 5.137 4.320 -0.007 0.000 0.305 4113 A C -2.632 174.908 177.584 -0.074 0.000 1.053 4113 A CA -1.455 50.544 52.037 -0.063 0.000 0.726 4113 A CB 1.999 20.983 19.000 -0.026 0.000 1.229 4113 A HN 0.542 nan 8.150 nan 0.000 0.431 4114 P HA 0.218 nan 4.420 nan 0.000 0.271 4114 P C -0.818 176.463 177.300 -0.031 0.000 1.216 4114 P CA 0.197 63.258 63.100 -0.065 0.000 0.771 4114 P CB 0.714 32.383 31.700 -0.051 0.000 0.864 4115 L N 2.742 123.952 121.223 -0.020 0.000 2.257 4115 L HA 0.423 4.759 4.340 -0.007 0.000 0.290 4115 L C 1.022 177.896 176.870 0.006 0.000 1.044 4115 L CA -0.847 53.993 54.840 0.000 0.000 0.810 4115 L CB 0.982 43.049 42.059 0.012 0.000 1.193 4115 L HN 0.397 nan 8.230 nan 0.000 0.425 4116 A N 2.587 125.411 122.820 0.007 0.000 2.440 4116 A HA 0.516 4.832 4.320 -0.007 0.000 0.251 4116 A C 1.124 178.716 177.584 0.014 0.000 1.089 4116 A CA 0.553 52.595 52.037 0.009 0.000 0.779 4116 A CB 0.226 19.230 19.000 0.007 0.000 1.022 4116 A HN 1.093 nan 8.150 nan 0.000 0.492 4117 G N 1.307 110.117 108.800 0.016 0.000 2.142 4117 G HA2 0.024 3.980 3.960 -0.007 0.000 0.225 4117 G HA3 0.024 3.980 3.960 -0.007 0.000 0.225 4117 G C 0.250 175.164 174.900 0.023 0.000 1.015 4117 G CA 0.890 46.001 45.100 0.018 0.000 0.716 4117 G HN 2.332 nan 8.290 nan 0.000 0.508 4118 T N -3.144 111.427 114.554 0.027 0.000 2.804 4118 T HA 0.645 4.991 4.350 -0.007 0.000 0.290 4118 T C -0.491 174.234 174.700 0.041 0.000 1.099 4118 T CA -0.386 61.736 62.100 0.036 0.000 1.011 4118 T CB 2.022 70.916 68.868 0.043 0.000 1.291 4118 T HN 0.365 nan 8.240 nan 0.000 0.523 4119 N N 0.790 119.521 118.700 0.051 0.000 2.767 4119 N HA 0.242 4.978 4.740 -0.007 0.000 0.238 4119 N C -0.493 175.067 175.510 0.084 0.000 1.083 4119 N CA -0.366 52.717 53.050 0.056 0.000 0.964 4119 N CB -0.676 37.840 38.487 0.048 0.000 1.252 4119 N HN 0.786 nan 8.380 nan 0.000 0.512 4120 K N 0.417 120.865 120.400 0.080 0.000 3.069 4120 K HA -0.227 4.089 4.320 -0.007 0.000 0.267 4120 K C -0.679 176.024 176.600 0.173 0.000 1.082 4120 K CA 0.854 57.206 56.287 0.108 0.000 0.782 4120 K CB -0.983 31.603 32.500 0.144 0.000 1.230 4120 K HN 0.675 nan 8.250 nan 0.000 0.488 4121 E N 0.412 120.686 120.200 0.124 0.000 2.250 4121 E HA 0.384 4.730 4.350 -0.007 0.000 0.269 4121 E C 0.480 177.067 176.600 -0.022 0.000 1.018 4121 E CA -0.336 56.154 56.400 0.150 0.000 0.873 4121 E CB 1.462 31.246 29.700 0.141 0.000 1.134 4121 E HN 0.318 nan 8.360 nan 0.000 0.403 4122 T N -1.806 112.698 114.554 -0.083 0.000 2.865 4122 T HA 0.524 4.870 4.350 -0.007 0.000 0.294 4122 T C -0.273 174.399 174.700 -0.046 0.000 1.119 4122 T CA -0.795 61.214 62.100 -0.152 0.000 1.007 4122 T CB 1.967 70.604 68.868 -0.385 0.000 1.225 4122 T HN 0.365 nan 8.240 nan 0.000 0.515 4123 T N 0.065 114.600 114.554 -0.032 0.000 2.858 4123 T HA 0.711 5.057 4.350 -0.007 0.000 0.285 4123 T C -1.218 173.501 174.700 0.033 0.000 1.052 4123 T CA -0.954 61.164 62.100 0.030 0.000 1.009 4123 T CB 0.887 69.781 68.868 0.043 0.000 1.241 4123 T HN 0.617 nan 8.240 nan 0.000 0.542 4124 I N 2.279 122.927 120.570 0.130 0.000 2.603 4124 I HA 0.442 4.607 4.170 -0.007 0.000 0.300 4124 I C 0.225 176.471 176.117 0.215 0.000 1.017 4124 I CA -0.776 60.599 61.300 0.126 0.000 1.098 4124 I CB 1.696 39.804 38.000 0.181 0.000 1.279 4124 I HN 0.749 nan 8.210 nan 0.000 0.437 4125 Q N 2.101 121.926 119.800 0.041 0.000 2.204 4125 Q HA 0.684 5.020 4.340 -0.007 0.000 0.254 4125 Q C 0.495 176.514 176.000 0.031 0.000 0.981 4125 Q CA -0.489 55.364 55.803 0.083 0.000 0.897 4125 Q CB 2.173 30.916 28.738 0.009 0.000 1.273 4125 Q HN 1.000 nan 8.270 nan 0.000 0.464 4126 G N -0.066 108.850 108.800 0.193 0.000 2.559 4126 G HA2 -0.157 3.799 3.960 -0.007 0.000 0.202 4126 G HA3 -0.157 3.799 3.960 -0.007 0.000 0.202 4126 G C 0.158 175.293 174.900 0.391 0.000 0.992 4126 G CA -0.419 44.809 45.100 0.214 0.000 0.764 4126 G HN 0.413 nan 8.290 nan 0.000 0.525 4127 L N 1.624 123.059 121.223 0.353 0.000 2.179 4127 L HA 0.270 4.606 4.340 -0.007 0.000 0.208 4127 L C 0.705 177.658 176.870 0.139 0.000 1.096 4127 L CA 0.735 55.709 54.840 0.223 0.000 0.779 4127 L CB -0.423 41.719 42.059 0.138 0.000 0.922 4127 L HN 0.148 nan 8.230 nan 0.000 0.443 4128 D N 0.547 121.014 120.400 0.111 0.000 2.412 4128 D HA 0.331 4.967 4.640 -0.007 0.000 0.257 4128 D C 1.397 177.733 176.300 0.061 0.000 1.217 4128 D CA 1.024 55.065 54.000 0.069 0.000 0.897 4128 D CB 0.298 41.128 40.800 0.051 0.000 1.132 4128 D HN 0.321 nan 8.370 nan 0.000 0.493 4129 G N 2.449 111.277 108.800 0.047 0.000 2.155 4129 G HA2 -0.310 3.646 3.960 -0.007 0.000 0.257 4129 G HA3 -0.310 3.646 3.960 -0.007 0.000 0.257 4129 G C 0.956 175.885 174.900 0.048 0.000 0.983 4129 G CA 0.199 45.318 45.100 0.032 0.000 0.676 4129 G HN 0.545 nan 8.290 nan 0.000 0.528 4130 L N 0.800 122.077 121.223 0.089 0.000 2.083 4130 L HA -0.118 4.218 4.340 -0.007 0.000 0.209 4130 L C 2.736 179.670 176.870 0.106 0.000 1.083 4130 L CA 2.860 57.782 54.840 0.136 0.000 0.752 4130 L CB -0.751 41.433 42.059 0.209 0.000 0.899 4130 L HN 0.478 nan 8.230 nan 0.000 0.433 4131 S N -0.186 115.555 115.700 0.069 0.000 2.368 4131 S HA -0.186 4.280 4.470 -0.007 0.000 0.224 4131 S C 1.625 176.242 174.600 0.029 0.000 1.029 4131 S CA 1.171 59.400 58.200 0.048 0.000 0.988 4131 S CB -0.287 62.931 63.200 0.030 0.000 0.838 4131 S HN 0.405 nan 8.310 nan 0.000 0.462 4132 E N 1.430 121.635 120.200 0.010 0.000 2.077 4132 E HA 0.008 4.354 4.350 -0.007 0.000 0.193 4132 E C 2.270 178.834 176.600 -0.061 0.000 0.989 4132 E CA 0.837 57.225 56.400 -0.020 0.000 0.800 4132 E CB -0.197 29.487 29.700 -0.026 0.000 0.746 4132 E HN 0.411 nan 8.360 nan 0.000 0.452 4133 R N -0.297 120.162 120.500 -0.069 0.000 2.081 4133 R HA -0.089 4.247 4.340 -0.007 0.000 0.235 4133 R C 2.310 178.502 176.300 -0.179 0.000 1.131 4133 R CA 1.346 57.321 56.100 -0.209 0.000 0.960 4133 R CB -0.543 29.691 30.300 -0.111 0.000 0.856 4133 R HN 0.279 nan 8.270 nan 0.000 0.436 4134 C N -0.083 119.255 119.300 0.063 0.000 2.432 4134 C HA -0.064 4.392 4.460 -0.007 0.000 0.277 4134 C C 2.920 177.974 174.990 0.106 0.000 1.249 4134 C CA 0.787 59.909 59.018 0.173 0.000 1.725 4134 C CB -0.972 26.861 27.740 0.155 0.000 2.028 4134 C HN 0.588 nan 8.230 nan 0.000 0.477 4135 A N -0.451 122.394 122.820 0.042 0.000 1.940 4135 A HA -0.238 4.078 4.320 -0.007 0.000 0.219 4135 A C 2.214 179.811 177.584 0.022 0.000 1.176 4135 A CA 1.730 53.785 52.037 0.030 0.000 0.631 4135 A CB -0.608 18.398 19.000 0.010 0.000 0.814 4135 A HN 0.634 nan 8.150 nan 0.000 0.446 4136 Q N -1.093 118.686 119.800 -0.034 0.000 1.993 4136 Q HA -0.183 4.153 4.340 -0.007 0.000 0.202 4136 Q C 1.969 177.993 176.000 0.039 0.000 0.984 4136 Q CA 1.815 57.584 55.803 -0.057 0.000 0.837 4136 Q CB -0.514 28.109 28.738 -0.192 0.000 0.902 4136 Q HN 0.751 nan 8.270 nan 0.000 0.423 4137 Y N 0.989 121.333 120.300 0.073 0.000 2.207 4137 Y HA -0.236 4.311 4.550 -0.006 0.000 0.287 4137 Y C 2.414 178.325 175.900 0.019 0.000 1.156 4137 Y CA 1.507 59.637 58.100 0.051 0.000 1.182 4137 Y CB -0.557 37.927 38.460 0.040 0.000 0.979 4137 Y HN 0.089 nan 8.280 nan 0.000 0.521 4138 K N 0.952 121.463 120.400 0.184 0.000 2.057 4138 K HA -0.165 4.151 4.320 -0.007 0.000 0.207 4138 K C 1.734 178.380 176.600 0.076 0.000 1.049 4138 K CA 1.658 58.007 56.287 0.104 0.000 0.931 4138 K CB -0.178 32.371 32.500 0.081 0.000 0.714 4138 K HN 0.202 nan 8.250 nan 0.000 0.440 4139 K N 0.180 120.625 120.400 0.075 0.000 2.211 4139 K HA -0.061 4.255 4.320 -0.007 0.000 0.203 4139 K C 0.590 177.229 176.600 0.066 0.000 1.050 4139 K CA 1.268 57.589 56.287 0.057 0.000 0.945 4139 K CB 0.101 32.629 32.500 0.046 0.000 0.732 4139 K HN 0.179 nan 8.250 nan 0.000 0.451 4140 D N -0.232 120.225 120.400 0.096 0.000 2.336 4140 D HA 0.079 4.714 4.640 -0.007 0.000 0.228 4140 D C 0.711 177.025 176.300 0.023 0.000 1.120 4140 D CA 0.421 54.475 54.000 0.090 0.000 0.839 4140 D CB 0.711 41.615 40.800 0.173 0.000 0.932 4140 D HN 0.365 nan 8.370 nan 0.000 0.509 4141 G N 0.169 108.980 108.800 0.019 0.000 2.141 4141 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.242 4141 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.242 4141 G C 0.307 175.180 174.900 -0.044 0.000 0.982 4141 G CA 0.007 45.098 45.100 -0.015 0.000 0.662 4141 G HN 0.279 nan 8.290 nan 0.000 0.527 4142 V N 0.735 120.629 119.914 -0.034 0.000 2.439 4142 V HA 0.495 4.611 4.120 -0.007 0.000 0.282 4142 V C 0.577 176.656 176.094 -0.024 0.000 1.039 4142 V CA -0.034 62.209 62.300 -0.094 0.000 0.913 4142 V CB 1.731 33.469 31.823 -0.141 0.000 0.983 4142 V HN 0.203 nan 8.190 nan 0.000 0.460 4143 D N 2.559 122.950 120.400 -0.015 0.000 2.479 4143 D HA 0.196 4.831 4.640 -0.007 0.000 0.216 4143 D C -0.133 176.290 176.300 0.205 0.000 1.110 4143 D CA 0.629 54.687 54.000 0.096 0.000 0.841 4143 D CB 1.030 41.905 40.800 0.125 0.000 1.040 4143 D HN 0.527 nan 8.370 nan 0.000 0.505 4144 F N -0.644 119.310 119.950 0.006 0.000 2.631 4144 F HA 0.733 5.257 4.527 -0.005 0.000 0.308 4144 F C -0.275 175.553 175.800 0.046 0.000 1.097 4144 F CA -1.173 56.842 58.000 0.025 0.000 0.952 4144 F CB 1.309 40.316 39.000 0.012 0.000 1.307 4144 F HN -0.207 nan 8.300 nan 0.000 0.450 4145 G N 1.277 110.266 108.800 0.314 0.000 2.644 4145 G HA2 0.627 4.583 3.960 -0.007 0.000 0.307 4145 G HA3 0.627 4.583 3.960 -0.007 0.000 0.307 4145 G C -2.172 172.987 174.900 0.432 0.000 1.250 4145 G CA -1.168 44.091 45.100 0.264 0.000 0.996 4145 G HN 0.867 nan 8.290 nan 0.000 0.489 4146 K N -0.345 120.251 120.400 0.326 0.000 2.501 4146 K HA 0.378 4.694 4.320 -0.007 0.000 0.252 4146 K C -2.155 174.490 176.600 0.074 0.000 0.934 4146 K CA -0.860 55.585 56.287 0.263 0.000 0.797 4146 K CB 2.655 35.275 32.500 0.200 0.000 1.270 4146 K HN 0.536 nan 8.250 nan 0.000 0.431 4147 W N 5.742 126.858 121.300 -0.307 0.000 2.900 4147 W HA 0.373 5.029 4.660 -0.007 0.000 0.336 4147 W C -1.580 174.784 176.519 -0.257 0.000 1.064 4147 W CA -0.618 56.406 57.345 -0.536 0.000 1.237 4147 W CB 1.513 30.128 29.460 -1.408 0.000 1.391 4147 W HN 0.637 nan 8.180 nan 0.000 0.468 4148 R N 4.341 124.731 120.500 -0.184 0.000 2.265 4148 R HA 0.658 4.993 4.340 -0.007 0.000 0.328 4148 R C -0.875 175.400 176.300 -0.041 0.000 0.969 4148 R CA -0.141 55.917 56.100 -0.070 0.000 0.832 4148 R CB 1.134 31.345 30.300 -0.148 0.000 1.139 4148 R HN 0.453 nan 8.270 nan 0.000 0.457 4149 A N 3.922 126.803 122.820 0.101 0.000 2.312 4149 A HA 0.574 4.890 4.320 -0.007 0.000 0.326 4149 A C -0.781 176.842 177.584 0.065 0.000 1.172 4149 A CA -0.650 51.461 52.037 0.123 0.000 0.821 4149 A CB 1.556 20.649 19.000 0.156 0.000 1.166 4149 A HN 0.487 nan 8.150 nan 0.000 0.493 4150 V N 2.980 122.957 119.914 0.106 0.000 2.409 4150 V HA 0.488 4.603 4.120 -0.007 0.000 0.291 4150 V C -0.773 175.485 176.094 0.274 0.000 1.020 4150 V CA -0.691 61.730 62.300 0.202 0.000 0.848 4150 V CB 0.976 33.023 31.823 0.374 0.000 0.990 4150 V HN 0.677 nan 8.190 nan 0.000 0.430 4151 L N 5.288 126.553 121.223 0.069 0.000 2.346 4151 L HA 0.739 5.075 4.340 -0.007 0.000 0.274 4151 L C 0.045 176.780 176.870 -0.225 0.000 1.007 4151 L CA -0.417 54.414 54.840 -0.015 0.000 0.818 4151 L CB 1.974 44.023 42.059 -0.016 0.000 1.284 4151 L HN 0.911 nan 8.230 nan 0.000 0.424 4152 R N 2.561 122.885 120.500 -0.295 0.000 2.807 4152 R HA 0.761 5.097 4.340 -0.007 0.000 0.276 4152 R C -1.417 174.723 176.300 -0.267 0.000 0.979 4152 R CA -0.758 55.102 56.100 -0.400 0.000 0.928 4152 R CB 1.903 31.805 30.300 -0.664 0.000 1.191 4152 R HN 0.508 nan 8.270 nan 0.000 0.471 4153 I N 2.128 122.502 120.570 -0.327 0.000 2.330 4153 I HA 0.605 4.771 4.170 -0.007 0.000 0.289 4153 I C -0.136 175.843 176.117 -0.230 0.000 1.001 4153 I CA -0.344 60.738 61.300 -0.363 0.000 1.193 4153 I CB 1.543 39.072 38.000 -0.785 0.000 1.345 4153 I HN 0.959 nan 8.210 nan 0.000 0.461 4154 A N 4.455 127.207 122.820 -0.114 0.000 2.506 4154 A HA 0.369 4.685 4.320 -0.007 0.000 0.305 4154 A C -1.487 176.104 177.584 0.012 0.000 1.166 4154 A CA -0.707 51.310 52.037 -0.033 0.000 0.638 4154 A CB 0.722 19.709 19.000 -0.021 0.000 1.336 4154 A HN 0.606 nan 8.150 nan 0.000 0.493 4155 D N -0.235 120.182 120.400 0.028 0.000 2.389 4155 D HA 0.376 5.012 4.640 -0.007 0.000 0.263 4155 D C 0.401 176.720 176.300 0.031 0.000 1.255 4155 D CA 1.466 55.486 54.000 0.035 0.000 0.914 4155 D CB 0.417 41.237 40.800 0.033 0.000 1.116 4155 D HN 0.650 nan 8.370 nan 0.000 0.502 4156 Q N 1.049 120.869 119.800 0.033 0.000 2.429 4156 Q HA -0.168 4.168 4.340 -0.007 0.000 0.232 4156 Q C -1.447 174.572 176.000 0.033 0.000 0.724 4156 Q CA 0.842 56.665 55.803 0.032 0.000 1.287 4156 Q CB -1.755 27.001 28.738 0.031 0.000 1.429 4156 Q HN 0.603 nan 8.270 nan 0.000 0.721 4157 C N 1.094 120.410 119.300 0.026 0.000 2.563 4157 C HA 0.763 5.219 4.460 -0.007 0.000 0.314 4157 C C -2.295 172.695 174.990 0.001 0.000 1.199 4157 C CA -1.242 57.783 59.018 0.012 0.000 1.564 4157 C CB 1.751 29.486 27.740 -0.008 0.000 2.173 4157 C HN 0.240 nan 8.230 nan 0.000 0.485 4158 P HA 0.251 nan 4.420 nan 0.000 0.284 4158 P C -0.363 176.961 177.300 0.039 0.000 1.253 4158 P CA 0.213 63.323 63.100 0.017 0.000 0.800 4158 P CB 1.280 32.984 31.700 0.007 0.000 0.961 4159 S N 1.065 116.790 115.700 0.042 0.000 2.645 4159 S HA 0.134 4.600 4.470 -0.007 0.000 0.266 4159 S C 1.524 176.148 174.600 0.040 0.000 1.258 4159 S CA 0.082 58.307 58.200 0.041 0.000 0.990 4159 S CB 0.154 63.379 63.200 0.040 0.000 0.967 4159 S HN 0.497 nan 8.310 nan 0.000 0.556 4160 S N 1.130 116.852 115.700 0.037 0.000 2.406 4160 S HA -0.067 4.398 4.470 -0.007 0.000 0.228 4160 S C 1.761 176.379 174.600 0.029 0.000 1.020 4160 S CA 0.490 58.709 58.200 0.032 0.000 0.965 4160 S CB -0.856 62.362 63.200 0.030 0.000 0.798 4160 S HN 0.662 nan 8.310 nan 0.000 0.488 4161 L N 1.395 122.636 121.223 0.030 0.000 1.994 4161 L HA -0.092 4.244 4.340 -0.007 0.000 0.208 4161 L C 2.928 179.818 176.870 0.032 0.000 1.071 4161 L CA 1.758 56.615 54.840 0.029 0.000 0.745 4161 L CB -1.091 40.985 42.059 0.029 0.000 0.892 4161 L HN 0.457 nan 8.230 nan 0.000 0.431 4162 A N 0.354 123.198 122.820 0.040 0.000 1.883 4162 A HA -0.260 4.056 4.320 -0.007 0.000 0.217 4162 A C 2.083 179.693 177.584 0.043 0.000 1.186 4162 A CA 2.096 54.163 52.037 0.050 0.000 0.624 4162 A CB -0.824 18.217 19.000 0.068 0.000 0.822 4162 A HN 0.517 nan 8.150 nan 0.000 0.444 4163 I N -0.611 119.980 120.570 0.035 0.000 2.226 4163 I HA -0.297 3.869 4.170 -0.007 0.000 0.245 4163 I C 2.855 178.980 176.117 0.013 0.000 1.100 4163 I CA 1.817 63.131 61.300 0.024 0.000 1.374 4163 I CB -0.388 37.625 38.000 0.022 0.000 1.057 4163 I HN 0.570 nan 8.210 nan 0.000 0.413 4164 Q N 0.941 120.750 119.800 0.016 0.000 2.046 4164 Q HA -0.226 4.110 4.340 -0.007 0.000 0.200 4164 Q C 2.078 178.082 176.000 0.007 0.000 0.975 4164 Q CA 1.396 57.206 55.803 0.011 0.000 0.836 4164 Q CB 0.061 28.809 28.738 0.017 0.000 0.896 4164 Q HN 0.404 nan 8.270 nan 0.000 0.428 4165 E N 0.900 121.109 120.200 0.015 0.000 2.031 4165 E HA -0.138 4.208 4.350 -0.007 0.000 0.193 4165 E C 1.832 178.436 176.600 0.007 0.000 0.994 4165 E CA 0.942 57.351 56.400 0.015 0.000 0.800 4165 E CB -0.398 29.318 29.700 0.027 0.000 0.752 4165 E HN 0.450 nan 8.360 nan 0.000 0.447 4166 N N 0.607 119.320 118.700 0.021 0.000 2.289 4166 N HA -0.115 4.620 4.740 -0.007 0.000 0.184 4166 N C 1.636 177.130 175.510 -0.026 0.000 1.016 4166 N CA 1.093 54.160 53.050 0.028 0.000 0.872 4166 N CB -0.002 38.517 38.487 0.054 0.000 0.973 4166 N HN 0.107 nan 8.380 nan 0.000 0.433 4167 A N 1.420 124.213 122.820 -0.045 0.000 1.874 4167 A HA -0.027 4.289 4.320 -0.007 0.000 0.214 4167 A C 2.062 179.551 177.584 -0.159 0.000 1.189 4167 A CA 0.866 52.847 52.037 -0.093 0.000 0.615 4167 A CB -0.275 18.686 19.000 -0.064 0.000 0.830 4167 A HN 0.208 nan 8.150 nan 0.000 0.443 4168 N N -0.284 118.342 118.700 -0.125 0.000 2.244 4168 N HA -0.093 4.643 4.740 -0.007 0.000 0.183 4168 N C 1.613 176.954 175.510 -0.282 0.000 1.016 4168 N CA 1.762 54.699 53.050 -0.189 0.000 0.866 4168 N CB -0.392 38.088 38.487 -0.012 0.000 0.980 4168 N HN 0.450 nan 8.380 nan 0.000 0.430 4169 T N 1.813 116.251 114.554 -0.194 0.000 2.821 4169 T HA 0.036 4.382 4.350 -0.007 0.000 0.267 4169 T C 2.163 176.578 174.700 -0.475 0.000 1.046 4169 T CA 0.447 62.397 62.100 -0.250 0.000 1.139 4169 T CB -0.068 68.745 68.868 -0.091 0.000 0.871 4169 T HN 0.126 nan 8.240 nan 0.000 0.454 4170 L N 0.604 121.589 121.223 -0.397 0.000 2.083 4170 L HA -0.056 4.280 4.340 -0.007 0.000 0.209 4170 L C 2.880 179.567 176.870 -0.305 0.000 1.083 4170 L CA 1.091 55.699 54.840 -0.387 0.000 0.752 4170 L CB -0.460 41.478 42.059 -0.203 0.000 0.899 4170 L HN 0.245 nan 8.230 nan 0.000 0.433 4171 A N -0.803 121.770 122.820 -0.413 0.000 1.968 4171 A HA -0.121 4.195 4.320 -0.007 0.000 0.217 4171 A C 2.383 179.647 177.584 -0.532 0.000 1.169 4171 A CA 0.846 52.566 52.037 -0.528 0.000 0.638 4171 A CB -0.289 18.218 19.000 -0.823 0.000 0.812 4171 A HN 0.201 nan 8.150 nan 0.000 0.446 4172 R N -1.337 118.867 120.500 -0.494 0.000 2.062 4172 R HA -0.140 4.195 4.340 -0.007 0.000 0.231 4172 R C 2.140 178.297 176.300 -0.239 0.000 1.136 4172 R CA 1.844 57.785 56.100 -0.265 0.000 0.948 4172 R CB -0.955 29.229 30.300 -0.192 0.000 0.845 4172 R HN 0.744 nan 8.270 nan 0.000 0.430 4173 Y N 1.039 121.049 120.300 -0.483 0.000 2.128 4173 Y HA -0.241 4.305 4.550 -0.008 0.000 0.284 4173 Y C 2.097 177.861 175.900 -0.226 0.000 1.154 4173 Y CA 1.562 59.383 58.100 -0.465 0.000 1.149 4173 Y CB -0.590 37.274 38.460 -0.994 0.000 0.976 4173 Y HN 0.065 nan 8.280 nan 0.000 0.505 4174 A N -0.341 122.022 122.820 -0.763 0.000 1.902 4174 A HA -0.194 4.122 4.320 -0.007 0.000 0.217 4174 A C 2.544 179.913 177.584 -0.358 0.000 1.181 4174 A CA 1.997 53.626 52.037 -0.680 0.000 0.623 4174 A CB -1.524 17.254 19.000 -0.370 0.000 0.818 4174 A HN 0.577 nan 8.150 nan 0.000 0.443 4175 S N -0.272 115.294 115.700 -0.224 0.000 2.353 4175 S HA -0.155 4.311 4.470 -0.007 0.000 0.222 4175 S C 1.929 176.478 174.600 -0.084 0.000 1.035 4175 S CA 1.580 59.726 58.200 -0.089 0.000 1.025 4175 S CB -0.556 62.637 63.200 -0.010 0.000 0.902 4175 S HN 0.478 nan 8.310 nan 0.000 0.440 4176 I N 0.965 121.472 120.570 -0.104 0.000 2.208 4176 I HA -0.249 3.917 4.170 -0.007 0.000 0.245 4176 I C 2.639 178.723 176.117 -0.056 0.000 1.097 4176 I CA 1.056 62.324 61.300 -0.053 0.000 1.363 4176 I CB -0.640 37.347 38.000 -0.020 0.000 1.051 4176 I HN 0.430 nan 8.210 nan 0.000 0.413 4177 C N 0.414 119.630 119.300 -0.140 0.000 2.413 4177 C HA -0.209 4.247 4.460 -0.007 0.000 0.277 4177 C C 2.875 177.841 174.990 -0.040 0.000 1.228 4177 C CA 1.048 60.010 59.018 -0.094 0.000 1.731 4177 C CB -1.144 26.461 27.740 -0.224 0.000 2.042 4177 C HN 0.522 nan 8.230 nan 0.000 0.468 4178 Q N -0.314 119.452 119.800 -0.057 0.000 2.170 4178 Q HA -0.206 4.129 4.340 -0.007 0.000 0.203 4178 Q C 2.242 178.240 176.000 -0.002 0.000 0.976 4178 Q CA 1.067 56.865 55.803 -0.008 0.000 0.858 4178 Q CB -0.267 28.479 28.738 0.013 0.000 0.907 4178 Q HN 0.666 nan 8.270 nan 0.000 0.433 4179 Q N 0.326 120.122 119.800 -0.007 0.000 2.291 4179 Q HA -0.069 4.267 4.340 -0.007 0.000 0.205 4179 Q C 0.376 176.380 176.000 0.007 0.000 0.970 4179 Q CA 1.057 56.860 55.803 -0.000 0.000 0.876 4179 Q CB 0.031 28.770 28.738 0.002 0.000 0.935 4179 Q HN 0.427 nan 8.270 nan 0.000 0.455 4180 N N -1.291 117.418 118.700 0.015 0.000 2.234 4180 N HA 0.225 4.961 4.740 -0.007 0.000 0.227 4180 N C 0.393 175.925 175.510 0.037 0.000 1.151 4180 N CA 0.467 53.534 53.050 0.029 0.000 0.865 4180 N CB 1.305 39.818 38.487 0.044 0.000 1.066 4180 N HN 0.226 nan 8.380 nan 0.000 0.515 4181 G N 0.213 109.031 108.800 0.030 0.000 2.159 4181 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.256 4181 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.256 4181 G C -0.323 174.612 174.900 0.058 0.000 0.977 4181 G CA -0.014 45.109 45.100 0.039 0.000 0.652 4181 G HN 0.153 nan 8.290 nan 0.000 0.531 4182 L N 0.628 121.889 121.223 0.064 0.000 2.307 4182 L HA 0.632 4.968 4.340 -0.007 0.000 0.282 4182 L C 0.729 177.651 176.870 0.087 0.000 1.051 4182 L CA -0.745 54.149 54.840 0.091 0.000 0.804 4182 L CB 1.989 44.110 42.059 0.104 0.000 1.197 4182 L HN -0.051 nan 8.230 nan 0.000 0.431 4183 V N 6.017 126.013 119.914 0.136 0.000 2.427 4183 V HA 0.263 4.379 4.120 -0.007 0.000 0.268 4183 V C -1.911 174.265 176.094 0.136 0.000 1.046 4183 V CA -1.228 61.138 62.300 0.110 0.000 0.970 4183 V CB 1.040 32.918 31.823 0.092 0.000 1.001 4183 V HN 0.617 nan 8.190 nan 0.000 0.476 4184 P HA 0.340 nan 4.420 nan 0.000 0.286 4184 P C -0.577 176.817 177.300 0.158 0.000 1.269 4184 P CA -0.289 62.848 63.100 0.062 0.000 0.787 4184 P CB 1.318 32.827 31.700 -0.318 0.000 0.920 4185 I N 3.799 124.555 120.570 0.310 0.000 2.297 4185 I HA 0.128 4.294 4.170 -0.007 0.000 0.291 4185 I C 0.264 176.537 176.117 0.260 0.000 1.033 4185 I CA -0.854 60.566 61.300 0.201 0.000 1.253 4185 I CB 1.353 39.469 38.000 0.194 0.000 1.396 4185 I HN 0.017 nan 8.210 nan 0.000 0.476 4186 V N 7.058 127.061 119.914 0.148 0.000 2.389 4186 V HA 0.097 4.212 4.120 -0.007 0.000 0.264 4186 V C 0.464 176.600 176.094 0.069 0.000 1.049 4186 V CA -0.241 62.131 62.300 0.120 0.000 0.932 4186 V CB 0.931 32.742 31.823 -0.021 0.000 1.011 4186 V HN 0.704 nan 8.190 nan 0.000 0.475 4187 E N 8.423 128.681 120.200 0.096 0.000 2.376 4187 E HA 0.324 4.670 4.350 -0.007 0.000 0.236 4187 E C -2.550 174.086 176.600 0.059 0.000 0.962 4187 E CA -1.922 54.520 56.400 0.070 0.000 0.768 4187 E CB 1.467 31.217 29.700 0.083 0.000 1.236 4187 E HN 0.460 nan 8.360 nan 0.000 0.431 4188 P HA 0.161 nan 4.420 nan 0.000 0.245 4188 P C -0.798 176.517 177.300 0.024 0.000 1.740 4188 P CA -0.226 62.890 63.100 0.026 0.000 1.125 4188 P CB 0.358 32.059 31.700 0.002 0.000 1.747 4189 E N 2.578 122.790 120.200 0.020 0.000 2.229 4189 E HA 0.236 4.582 4.350 -0.007 0.000 0.283 4189 E C -0.804 175.780 176.600 -0.027 0.000 1.030 4189 E CA -0.673 55.730 56.400 0.004 0.000 0.836 4189 E CB 0.966 30.663 29.700 -0.005 0.000 1.068 4189 E HN 0.084 nan 8.360 nan 0.000 0.401 4190 V N 7.672 127.561 119.914 -0.041 0.000 2.304 4190 V HA 0.155 4.270 4.120 -0.007 0.000 0.269 4190 V C 0.494 176.519 176.094 -0.115 0.000 1.036 4190 V CA -0.548 61.697 62.300 -0.091 0.000 0.840 4190 V CB 0.077 31.849 31.823 -0.085 0.000 1.036 4190 V HN 0.598 nan 8.190 nan 0.000 0.466 4191 I N 4.532 125.006 120.570 -0.160 0.000 2.815 4191 I HA 0.200 4.366 4.170 -0.007 0.000 0.291 4191 I C -0.996 175.027 176.117 -0.156 0.000 1.209 4191 I CA -1.045 60.160 61.300 -0.158 0.000 1.431 4191 I CB 0.433 38.320 38.000 -0.187 0.000 1.351 4191 I HN 0.372 nan 8.210 nan 0.000 0.585 4192 P HA 0.003 nan 4.420 nan 0.000 0.245 4192 P C -0.203 176.927 177.300 -0.283 0.000 1.212 4192 P CA 0.300 63.207 63.100 -0.322 0.000 0.774 4192 P CB 0.049 31.283 31.700 -0.776 0.000 0.999 4193 D N 1.137 121.459 120.400 -0.130 0.000 2.443 4193 D HA 0.319 4.955 4.640 -0.007 0.000 0.239 4193 D C 1.212 177.587 176.300 0.125 0.000 1.136 4193 D CA 1.348 55.368 54.000 0.033 0.000 0.879 4193 D CB 0.828 41.684 40.800 0.094 0.000 1.195 4193 D HN 0.163 nan 8.370 nan 0.000 0.443 4194 G N 2.184 111.076 108.800 0.155 0.000 2.408 4194 G HA2 -0.132 3.824 3.960 -0.007 0.000 0.682 4194 G HA3 -0.132 3.824 3.960 -0.007 0.000 0.682 4194 G C -0.277 174.655 174.900 0.053 0.000 1.303 4194 G CA -0.203 44.988 45.100 0.152 0.000 0.966 4194 G HN 0.530 nan 8.290 nan 0.000 0.560 4195 D N -0.747 119.695 120.400 0.069 0.000 2.388 4195 D HA 0.092 4.728 4.640 -0.007 0.000 0.221 4195 D C 0.988 177.291 176.300 0.004 0.000 1.133 4195 D CA 0.205 54.215 54.000 0.016 0.000 0.831 4195 D CB -0.691 40.145 40.800 0.060 0.000 0.962 4195 D HN 0.867 nan 8.370 nan 0.000 0.502 4196 H N 0.247 119.326 119.070 0.014 0.000 2.790 4196 H HA 0.241 4.793 4.556 -0.007 0.000 0.358 4196 H C -0.010 175.352 175.328 0.057 0.000 1.103 4196 H CA -0.192 55.872 56.048 0.027 0.000 1.426 4196 H CB 0.670 30.323 29.762 -0.182 0.000 1.424 4196 H HN 0.071 nan 8.280 nan 0.000 0.599 4197 D N 2.085 122.599 120.400 0.190 0.000 2.451 4197 D HA -0.028 4.608 4.640 -0.007 0.000 0.259 4197 D C 1.433 177.779 176.300 0.077 0.000 1.201 4197 D CA -0.866 53.218 54.000 0.141 0.000 1.028 4197 D CB 0.995 41.917 40.800 0.204 0.000 1.095 4197 D HN 0.474 nan 8.370 nan 0.000 0.539 4198 L N -0.011 121.127 121.223 -0.141 0.000 2.013 4198 L HA -0.198 4.138 4.340 -0.007 0.000 0.212 4198 L C 2.013 178.839 176.870 -0.073 0.000 1.073 4198 L CA 2.072 56.721 54.840 -0.319 0.000 0.753 4198 L CB -0.824 40.687 42.059 -0.915 0.000 0.890 4198 L HN 0.449 nan 8.230 nan 0.000 0.432 4199 E N -1.362 118.839 120.200 0.003 0.000 2.118 4199 E HA -0.265 4.081 4.350 -0.007 0.000 0.195 4199 E C 2.107 178.793 176.600 0.145 0.000 0.992 4199 E CA 1.543 57.984 56.400 0.068 0.000 0.804 4199 E CB -0.306 29.434 29.700 0.066 0.000 0.741 4199 E HN 0.724 nan 8.360 nan 0.000 0.458 4200 H N -1.197 117.903 119.070 0.050 0.000 2.326 4200 H HA -0.136 4.416 4.556 -0.007 0.000 0.301 4200 H C 2.192 177.556 175.328 0.060 0.000 1.081 4200 H CA 1.249 57.324 56.048 0.045 0.000 1.334 4200 H CB -0.090 29.709 29.762 0.062 0.000 1.385 4200 H HN 0.342 nan 8.280 nan 0.000 0.504 4201 C N 0.924 120.344 119.300 0.199 0.000 2.429 4201 C HA -0.149 4.307 4.460 -0.007 0.000 0.277 4201 C C 2.816 177.857 174.990 0.086 0.000 1.262 4201 C CA 1.767 60.826 59.018 0.068 0.000 1.733 4201 C CB -1.073 26.718 27.740 0.084 0.000 2.010 4201 C HN 0.715 nan 8.230 nan 0.000 0.483 4202 Q N -1.451 118.407 119.800 0.097 0.000 2.096 4202 Q HA -0.275 4.061 4.340 -0.007 0.000 0.204 4202 Q C 2.087 178.163 176.000 0.126 0.000 0.982 4202 Q CA 2.322 58.178 55.803 0.087 0.000 0.850 4202 Q CB -0.541 28.241 28.738 0.073 0.000 0.901 4202 Q HN 0.874 nan 8.270 nan 0.000 0.422 4203 Y N 0.077 120.407 120.300 0.050 0.000 2.145 4203 Y HA -0.249 4.297 4.550 -0.007 0.000 0.286 4203 Y C 2.044 177.970 175.900 0.044 0.000 1.145 4203 Y CA 1.762 59.890 58.100 0.046 0.000 1.148 4203 Y CB -0.138 38.350 38.460 0.048 0.000 0.981 4203 Y HN -0.033 nan 8.280 nan 0.000 0.507 4204 V N -0.576 119.507 119.914 0.281 0.000 2.343 4204 V HA -0.324 3.792 4.120 -0.007 0.000 0.247 4204 V C 2.242 178.358 176.094 0.036 0.000 1.051 4204 V CA 2.383 64.771 62.300 0.147 0.000 1.036 4204 V CB -1.138 30.732 31.823 0.078 0.000 0.654 4204 V HN 0.475 nan 8.190 nan 0.000 0.451 4205 T N -0.351 114.221 114.554 0.030 0.000 2.684 4205 T HA -0.249 4.097 4.350 -0.007 0.000 0.267 4205 T C 1.838 176.542 174.700 0.007 0.000 1.036 4205 T CA 1.919 64.030 62.100 0.017 0.000 1.148 4205 T CB -0.265 68.620 68.868 0.028 0.000 0.863 4205 T HN 0.575 nan 8.240 nan 0.000 0.436 4206 E N 0.539 120.728 120.200 -0.018 0.000 2.077 4206 E HA -0.120 4.225 4.350 -0.007 0.000 0.193 4206 E C 2.293 178.852 176.600 -0.069 0.000 0.989 4206 E CA 0.926 57.298 56.400 -0.046 0.000 0.800 4206 E CB -0.065 29.580 29.700 -0.091 0.000 0.746 4206 E HN 0.383 nan 8.360 nan 0.000 0.452 4207 K N 0.607 120.939 120.400 -0.112 0.000 2.057 4207 K HA -0.132 4.184 4.320 -0.007 0.000 0.206 4207 K C 2.012 178.596 176.600 -0.027 0.000 1.050 4207 K CA 1.044 57.272 56.287 -0.098 0.000 0.935 4207 K CB 0.110 32.544 32.500 -0.111 0.000 0.715 4207 K HN -0.021 nan 8.250 nan 0.000 0.439 4208 V N 1.749 121.658 119.914 -0.007 0.000 2.307 4208 V HA -0.236 3.880 4.120 -0.007 0.000 0.245 4208 V C 2.293 178.400 176.094 0.021 0.000 1.045 4208 V CA 1.515 63.819 62.300 0.006 0.000 1.024 4208 V CB -0.348 31.479 31.823 0.007 0.000 0.651 4208 V HN 0.312 nan 8.190 nan 0.000 0.449 4209 L N 0.138 121.389 121.223 0.047 0.000 2.131 4209 L HA -0.129 4.207 4.340 -0.007 0.000 0.210 4209 L C 2.689 179.665 176.870 0.178 0.000 1.092 4209 L CA 1.401 56.316 54.840 0.125 0.000 0.759 4209 L CB -0.774 41.368 42.059 0.138 0.000 0.903 4209 L HN 0.361 nan 8.230 nan 0.000 0.435 4210 A N 0.079 122.952 122.820 0.087 0.000 1.898 4210 A HA -0.101 4.214 4.320 -0.007 0.000 0.216 4210 A C 2.551 180.177 177.584 0.069 0.000 1.181 4210 A CA 1.564 53.647 52.037 0.077 0.000 0.620 4210 A CB -0.582 18.426 19.000 0.014 0.000 0.819 4210 A HN 0.375 nan 8.150 nan 0.000 0.442 4211 A N -0.452 122.388 122.820 0.033 0.000 1.873 4211 A HA 0.016 4.332 4.320 -0.007 0.000 0.215 4211 A C 2.228 179.804 177.584 -0.012 0.000 1.186 4211 A CA 1.722 53.766 52.037 0.012 0.000 0.616 4211 A CB -1.061 17.940 19.000 0.001 0.000 0.823 4211 A HN 0.364 nan 8.150 nan 0.000 0.442 4212 V N -1.299 118.590 119.914 -0.043 0.000 2.231 4212 V HA -0.338 3.778 4.120 -0.007 0.000 0.248 4212 V C 2.403 178.339 176.094 -0.262 0.000 1.054 4212 V CA 2.342 64.539 62.300 -0.171 0.000 1.015 4212 V CB -1.106 30.577 31.823 -0.234 0.000 0.638 4212 V HN 0.683 nan 8.190 nan 0.000 0.444 4213 Y N 0.003 120.290 120.300 -0.021 0.000 2.421 4213 Y HA -0.179 4.367 4.550 -0.006 0.000 0.292 4213 Y C 2.404 178.301 175.900 -0.006 0.000 1.136 4213 Y CA 1.725 59.816 58.100 -0.015 0.000 1.255 4213 Y CB -0.258 38.197 38.460 -0.010 0.000 0.991 4213 Y HN 0.174 nan 8.280 nan 0.000 0.552 4214 K N 0.813 121.266 120.400 0.089 0.000 2.025 4214 K HA -0.088 4.228 4.320 -0.007 0.000 0.207 4214 K C 2.207 178.827 176.600 0.033 0.000 1.049 4214 K CA 1.404 57.726 56.287 0.059 0.000 0.933 4214 K CB -0.666 31.859 32.500 0.041 0.000 0.714 4214 K HN 0.131 nan 8.250 nan 0.000 0.438 4215 A N 0.963 123.785 122.820 0.003 0.000 1.883 4215 A HA -0.139 4.177 4.320 -0.007 0.000 0.217 4215 A C 2.257 179.856 177.584 0.025 0.000 1.186 4215 A CA 1.800 53.846 52.037 0.015 0.000 0.624 4215 A CB -0.844 18.110 19.000 -0.076 0.000 0.822 4215 A HN 0.341 nan 8.150 nan 0.000 0.444 4216 L N -0.920 120.258 121.223 -0.075 0.000 2.083 4216 L HA -0.213 4.123 4.340 -0.007 0.000 0.209 4216 L C 2.468 179.349 176.870 0.018 0.000 1.083 4216 L CA 1.769 56.567 54.840 -0.070 0.000 0.752 4216 L CB -0.587 41.391 42.059 -0.136 0.000 0.899 4216 L HN 0.553 nan 8.230 nan 0.000 0.433 4217 N N -0.232 118.491 118.700 0.039 0.000 2.171 4217 N HA -0.180 4.556 4.740 -0.007 0.000 0.184 4217 N C 1.481 176.971 175.510 -0.033 0.000 1.021 4217 N CA 1.045 54.121 53.050 0.044 0.000 0.854 4217 N CB 0.151 38.676 38.487 0.063 0.000 0.994 4217 N HN 0.168 nan 8.380 nan 0.000 0.426 4218 D N -0.582 119.794 120.400 -0.040 0.000 2.144 4218 D HA -0.131 4.505 4.640 -0.007 0.000 0.199 4218 D C 0.804 176.821 176.300 -0.472 0.000 0.984 4218 D CA 1.229 55.127 54.000 -0.170 0.000 0.834 4218 D CB -0.328 40.425 40.800 -0.079 0.000 0.955 4218 D HN 0.518 nan 8.370 nan 0.000 0.465 4219 H N -0.262 118.600 119.070 -0.347 0.000 2.536 4219 H HA 0.095 4.647 4.556 -0.007 0.000 0.276 4219 H C -0.044 175.105 175.328 -0.299 0.000 1.019 4219 H CA 0.103 55.937 56.048 -0.356 0.000 1.159 4219 H CB -0.362 29.298 29.762 -0.170 0.000 1.373 4219 H HN 0.179 nan 8.280 nan 0.000 0.584 4220 H N -1.918 117.212 119.070 0.100 0.000 2.820 4220 H HA -0.143 4.408 4.556 -0.007 0.000 0.295 4220 H C -0.241 175.146 175.328 0.099 0.000 1.187 4220 H CA 0.571 56.672 56.048 0.087 0.000 1.144 4220 H CB -2.381 27.423 29.762 0.069 0.000 1.354 4220 H HN 0.135 nan 8.280 nan 0.000 0.395 4221 V N 0.970 120.969 119.914 0.141 0.000 2.637 4221 V HA -0.046 4.070 4.120 -0.007 0.000 0.296 4221 V C 0.846 177.040 176.094 0.167 0.000 1.046 4221 V CA -0.211 62.158 62.300 0.115 0.000 1.066 4221 V CB 0.620 32.456 31.823 0.021 0.000 0.968 4221 V HN 0.358 nan 8.190 nan 0.000 0.483 4222 Y N 5.279 125.603 120.300 0.039 0.000 2.613 4222 Y HA 0.263 4.809 4.550 -0.007 0.000 0.354 4222 Y C 1.027 176.953 175.900 0.042 0.000 1.063 4222 Y CA -0.431 57.695 58.100 0.042 0.000 1.384 4222 Y CB -0.016 38.462 38.460 0.030 0.000 1.199 4222 Y HN 0.631 nan 8.280 nan 0.000 0.517 4223 L N 3.007 124.126 121.223 -0.174 0.000 2.051 4223 L HA -0.285 4.051 4.340 -0.007 0.000 0.214 4223 L C 1.616 178.308 176.870 -0.296 0.000 1.076 4223 L CA 1.853 56.603 54.840 -0.152 0.000 0.758 4223 L CB -0.221 41.808 42.059 -0.050 0.000 0.890 4223 L HN 0.553 nan 8.230 nan 0.000 0.433 4224 E N -0.207 119.590 120.200 -0.671 0.000 2.472 4224 E HA -0.088 4.258 4.350 -0.007 0.000 0.200 4224 E C 1.455 177.856 176.600 -0.331 0.000 1.046 4224 E CA 0.849 56.920 56.400 -0.549 0.000 0.871 4224 E CB -0.127 29.182 29.700 -0.651 0.000 0.806 4224 E HN 0.445 nan 8.360 nan 0.000 0.533 4225 G N 0.656 109.298 108.800 -0.263 0.000 4.098 4225 G HA2 0.184 4.140 3.960 -0.007 0.000 0.300 4225 G HA3 0.184 4.140 3.960 -0.007 0.000 0.300 4225 G C -0.105 174.815 174.900 0.034 0.000 1.187 4225 G CA 0.102 45.253 45.100 0.086 0.000 0.964 4225 G HN 0.188 nan 8.290 nan 0.000 0.559 4226 T N -2.345 112.192 114.554 -0.028 0.000 2.812 4226 T HA 0.792 5.138 4.350 -0.007 0.000 0.294 4226 T C -0.967 173.708 174.700 -0.041 0.000 1.159 4226 T CA -0.815 61.273 62.100 -0.020 0.000 1.008 4226 T CB 2.252 71.112 68.868 -0.014 0.000 1.289 4226 T HN -0.005 nan 8.240 nan 0.000 0.514 4227 L N 0.450 121.647 121.223 -0.044 0.000 2.424 4227 L HA 0.740 5.076 4.340 -0.007 0.000 0.258 4227 L C -1.539 175.293 176.870 -0.064 0.000 0.995 4227 L CA -1.256 53.531 54.840 -0.088 0.000 0.821 4227 L CB 2.356 44.325 42.059 -0.151 0.000 1.383 4227 L HN 0.689 nan 8.230 nan 0.000 0.410 4228 L N 2.033 123.188 121.223 -0.113 0.000 2.346 4228 L HA 0.530 4.866 4.340 -0.007 0.000 0.274 4228 L C -0.656 176.120 176.870 -0.157 0.000 1.007 4228 L CA -0.127 54.655 54.840 -0.096 0.000 0.818 4228 L CB 1.554 43.557 42.059 -0.093 0.000 1.284 4228 L HN 0.562 nan 8.230 nan 0.000 0.424 4229 K N 6.227 126.575 120.400 -0.085 0.000 2.687 4229 K HA 0.508 4.824 4.320 -0.007 0.000 0.197 4229 K C -2.825 173.773 176.600 -0.005 0.000 1.049 4229 K CA -1.433 54.813 56.287 -0.068 0.000 1.030 4229 K CB 1.039 33.541 32.500 0.004 0.000 1.261 4229 K HN 0.425 nan 8.250 nan 0.000 0.565 4230 P HA 0.194 nan 4.420 nan 0.000 0.289 4230 P C -1.170 176.254 177.300 0.207 0.000 1.300 4230 P CA -0.664 62.485 63.100 0.082 0.000 0.828 4230 P CB 0.932 32.673 31.700 0.070 0.000 1.235 4231 N N 0.128 118.926 118.700 0.164 0.000 2.493 4231 N HA 0.225 4.961 4.740 -0.007 0.000 0.275 4231 N C -0.077 175.525 175.510 0.155 0.000 1.186 4231 N CA -0.399 52.740 53.050 0.149 0.000 0.978 4231 N CB 0.623 39.142 38.487 0.052 0.000 1.184 4231 N HN 0.376 nan 8.380 nan 0.000 0.487 4232 M N 0.668 120.292 119.600 0.040 0.000 2.288 4232 M HA 0.171 4.647 4.480 -0.007 0.000 0.334 4232 M C -0.249 176.004 176.300 -0.079 0.000 1.150 4232 M CA -0.882 54.337 55.300 -0.135 0.000 1.118 4232 M CB 1.546 33.984 32.600 -0.269 0.000 1.501 4232 M HN 0.232 nan 8.290 nan 0.000 0.462 4233 V N 2.398 122.259 119.914 -0.088 0.000 2.387 4233 V HA 0.248 4.364 4.120 -0.007 0.000 0.260 4233 V C 0.432 176.455 176.094 -0.118 0.000 1.054 4233 V CA -0.147 62.110 62.300 -0.071 0.000 0.967 4233 V CB -0.198 31.598 31.823 -0.046 0.000 1.036 4233 V HN 1.013 nan 8.190 nan 0.000 0.481 4234 T N 2.431 116.914 114.554 -0.117 0.000 2.864 4234 T HA 0.871 5.217 4.350 -0.007 0.000 0.289 4234 T C 0.007 174.604 174.700 -0.171 0.000 1.082 4234 T CA -0.276 61.730 62.100 -0.156 0.000 1.009 4234 T CB 1.977 70.777 68.868 -0.115 0.000 1.234 4234 T HN 0.753 nan 8.240 nan 0.000 0.526 4235 A N 0.097 122.806 122.820 -0.186 0.000 2.280 4235 A HA 0.739 5.055 4.320 -0.007 0.000 0.268 4235 A C 0.965 178.359 177.584 -0.317 0.000 1.111 4235 A CA -0.178 51.753 52.037 -0.177 0.000 0.814 4235 A CB -0.731 18.301 19.000 0.054 0.000 1.093 4235 A HN 1.361 nan 8.150 nan 0.000 0.498 4236 G N -1.939 106.500 108.800 -0.601 0.000 2.527 4236 G HA2 0.360 4.316 3.960 -0.007 0.000 0.248 4236 G HA3 0.360 4.316 3.960 -0.007 0.000 0.248 4236 G C 0.406 175.158 174.900 -0.247 0.000 1.231 4236 G CA -0.050 44.573 45.100 -0.795 0.000 0.838 4236 G HN 0.889 nan 8.290 nan 0.000 0.570 4237 H N 0.891 119.807 119.070 -0.256 0.000 2.489 4237 H HA -0.043 4.509 4.556 -0.007 0.000 0.293 4237 H C 2.402 177.784 175.328 0.091 0.000 1.066 4237 H CA 0.741 56.644 56.048 -0.241 0.000 1.305 4237 H CB 0.453 29.717 29.762 -0.829 0.000 1.386 4237 H HN 0.498 nan 8.280 nan 0.000 0.551 4238 A N -0.075 122.883 122.820 0.230 0.000 2.387 4238 A HA 0.106 4.422 4.320 -0.007 0.000 0.234 4238 A C 0.448 178.088 177.584 0.093 0.000 1.253 4238 A CA -0.307 51.853 52.037 0.204 0.000 0.894 4238 A CB -0.182 18.928 19.000 0.183 0.000 0.963 4238 A HN 0.368 nan 8.150 nan 0.000 0.508 4239 C N 1.493 120.821 119.300 0.047 0.000 2.499 4239 C HA 0.403 4.859 4.460 -0.007 0.000 0.386 4239 C C 2.253 177.273 174.990 0.050 0.000 1.293 4239 C CA 0.549 59.589 59.018 0.036 0.000 1.884 4239 C CB -0.135 27.614 27.740 0.015 0.000 2.509 4239 C HN 0.665 nan 8.230 nan 0.000 0.566 4240 T N 2.000 116.575 114.554 0.035 0.000 2.985 4240 T HA 0.019 4.365 4.350 -0.007 0.000 0.266 4240 T C 0.643 175.331 174.700 -0.020 0.000 1.076 4240 T CA 0.463 62.571 62.100 0.014 0.000 1.135 4240 T CB -0.136 68.735 68.868 0.006 0.000 0.890 4240 T HN 0.616 nan 8.240 nan 0.000 0.480 4241 K N 2.380 122.760 120.400 -0.033 0.000 2.472 4241 K HA 0.321 4.636 4.320 -0.007 0.000 0.280 4241 K C -0.235 176.214 176.600 -0.252 0.000 1.028 4241 K CA 0.216 56.404 56.287 -0.164 0.000 1.045 4241 K CB 0.425 32.820 32.500 -0.175 0.000 0.902 4241 K HN 0.183 nan 8.250 nan 0.000 0.478 4242 K N 2.642 122.844 120.400 -0.331 0.000 2.183 4242 K HA 0.323 4.639 4.320 -0.007 0.000 0.274 4242 K C -0.963 175.382 176.600 -0.426 0.000 1.009 4242 K CA -0.299 55.841 56.287 -0.244 0.000 0.888 4242 K CB 0.568 32.994 32.500 -0.124 0.000 1.078 4242 K HN 0.333 nan 8.250 nan 0.000 0.459 4243 Y N 0.080 120.375 120.300 -0.009 0.000 2.485 4243 Y HA 0.356 4.902 4.550 -0.007 0.000 0.345 4243 Y C 0.765 176.657 175.900 -0.013 0.000 0.998 4243 Y CA -0.924 57.171 58.100 -0.009 0.000 1.059 4243 Y CB 1.847 40.301 38.460 -0.011 0.000 1.234 4243 Y HN 0.589 nan 8.280 nan 0.000 0.461 4244 T N -1.171 113.466 114.554 0.138 0.000 2.902 4244 T HA 0.243 4.588 4.350 -0.007 0.000 0.280 4244 T C -1.977 172.758 174.700 0.058 0.000 0.992 4244 T CA -2.168 59.974 62.100 0.070 0.000 1.015 4244 T CB 1.570 70.466 68.868 0.047 0.000 1.044 4244 T HN 0.396 nan 8.240 nan 0.000 0.520 4245 P HA -0.074 nan 4.420 nan 0.000 0.219 4245 P C 0.911 178.213 177.300 0.004 0.000 1.146 4245 P CA 1.030 64.129 63.100 -0.001 0.000 0.808 4245 P CB 0.190 31.881 31.700 -0.015 0.000 0.779 4246 E N 0.116 120.329 120.200 0.020 0.000 2.072 4246 E HA -0.138 4.208 4.350 -0.007 0.000 0.190 4246 E C 2.383 178.998 176.600 0.024 0.000 0.982 4246 E CA 1.169 57.582 56.400 0.021 0.000 0.803 4246 E CB -0.664 29.053 29.700 0.027 0.000 0.755 4246 E HN 0.383 nan 8.360 nan 0.000 0.453 4247 Q N -0.198 119.631 119.800 0.047 0.000 2.079 4247 Q HA -0.084 4.252 4.340 -0.007 0.000 0.200 4247 Q C 2.227 178.229 176.000 0.003 0.000 0.974 4247 Q CA 1.297 57.135 55.803 0.059 0.000 0.840 4247 Q CB -0.006 28.824 28.738 0.154 0.000 0.898 4247 Q HN 0.150 nan 8.270 nan 0.000 0.430 4248 V N 1.109 121.016 119.914 -0.012 0.000 2.343 4248 V HA -0.296 3.820 4.120 -0.007 0.000 0.247 4248 V C 2.262 178.311 176.094 -0.076 0.000 1.051 4248 V CA 1.857 64.115 62.300 -0.071 0.000 1.036 4248 V CB -0.986 30.795 31.823 -0.071 0.000 0.654 4248 V HN 0.400 nan 8.190 nan 0.000 0.451 4249 A N -0.533 122.256 122.820 -0.052 0.000 1.877 4249 A HA -0.267 4.049 4.320 -0.007 0.000 0.216 4249 A C 2.168 179.739 177.584 -0.022 0.000 1.186 4249 A CA 2.400 54.408 52.037 -0.049 0.000 0.620 4249 A CB -0.553 18.434 19.000 -0.022 0.000 0.822 4249 A HN 0.459 nan 8.150 nan 0.000 0.443 4250 M N 0.352 119.947 119.600 -0.008 0.000 2.086 4250 M HA -0.048 4.428 4.480 -0.007 0.000 0.261 4250 M C 2.193 178.499 176.300 0.011 0.000 1.067 4250 M CA 1.833 57.135 55.300 0.003 0.000 1.116 4250 M CB -0.803 31.804 32.600 0.012 0.000 1.348 4250 M HN 0.382 nan 8.290 nan 0.000 0.407 4251 A N -1.152 121.667 122.820 -0.002 0.000 1.883 4251 A HA -0.197 4.119 4.320 -0.007 0.000 0.217 4251 A C 2.230 179.826 177.584 0.019 0.000 1.186 4251 A CA 2.542 54.580 52.037 0.002 0.000 0.624 4251 A CB -1.519 17.454 19.000 -0.045 0.000 0.822 4251 A HN 0.591 nan 8.150 nan 0.000 0.444 4252 T N -0.322 114.226 114.554 -0.011 0.000 2.674 4252 T HA -0.125 4.221 4.350 -0.007 0.000 0.265 4252 T C 1.852 176.602 174.700 0.083 0.000 1.039 4252 T CA 1.760 63.860 62.100 -0.000 0.000 1.150 4252 T CB -0.486 68.312 68.868 -0.116 0.000 0.864 4252 T HN 0.166 nan 8.240 nan 0.000 0.427 4253 V N 1.494 121.460 119.914 0.087 0.000 2.626 4253 V HA -0.140 3.976 4.120 -0.007 0.000 0.252 4253 V C 2.670 178.886 176.094 0.203 0.000 1.067 4253 V CA 1.655 64.049 62.300 0.156 0.000 1.081 4253 V CB -1.139 30.742 31.823 0.096 0.000 0.686 4253 V HN 0.535 nan 8.190 nan 0.000 0.468 4254 T N 0.716 115.371 114.554 0.168 0.000 2.668 4254 T HA -0.128 4.218 4.350 -0.007 0.000 0.262 4254 T C 2.170 177.092 174.700 0.370 0.000 1.045 4254 T CA 1.706 63.997 62.100 0.319 0.000 1.152 4254 T CB -0.446 68.532 68.868 0.184 0.000 0.864 4254 T HN 0.558 nan 8.240 nan 0.000 0.419 4255 A N 1.233 124.167 122.820 0.189 0.000 1.917 4255 A HA -0.064 4.252 4.320 -0.007 0.000 0.219 4255 A C 2.327 179.988 177.584 0.129 0.000 1.182 4255 A CA 1.442 53.550 52.037 0.117 0.000 0.633 4255 A CB -0.957 18.089 19.000 0.077 0.000 0.819 4255 A HN 0.478 nan 8.150 nan 0.000 0.448 4256 L N -0.598 120.734 121.223 0.181 0.000 2.005 4256 L HA -0.191 4.145 4.340 -0.007 0.000 0.207 4256 L C 2.751 179.817 176.870 0.326 0.000 1.072 4256 L CA 1.536 56.465 54.840 0.150 0.000 0.744 4256 L CB -0.996 41.088 42.059 0.040 0.000 0.895 4256 L HN 0.757 nan 8.230 nan 0.000 0.433 4257 H N 0.892 120.161 119.070 0.333 0.000 2.543 4257 H HA -0.087 4.465 4.556 -0.007 0.000 0.286 4257 H C 1.625 177.036 175.328 0.139 0.000 1.037 4257 H CA 0.970 57.200 56.048 0.302 0.000 1.250 4257 H CB -0.212 29.662 29.762 0.186 0.000 1.373 4257 H HN 0.363 nan 8.280 nan 0.000 0.580 4258 R N 0.407 120.774 120.500 -0.222 0.000 2.334 4258 R HA 0.071 4.407 4.340 -0.007 0.000 0.216 4258 R C 1.181 177.421 176.300 -0.101 0.000 0.905 4258 R CA 0.968 56.911 56.100 -0.262 0.000 1.064 4258 R CB 0.484 30.639 30.300 -0.241 0.000 1.046 4258 R HN 0.593 nan 8.270 nan 0.000 0.508 4259 T N -3.941 110.591 114.554 -0.036 0.000 3.177 4259 T HA 0.134 4.480 4.350 -0.007 0.000 0.262 4259 T C 0.620 175.228 174.700 -0.153 0.000 0.959 4259 T CA -0.220 61.850 62.100 -0.049 0.000 0.996 4259 T CB 0.052 68.916 68.868 -0.007 0.000 1.185 4259 T HN -0.165 nan 8.240 nan 0.000 0.486 4260 V N 4.815 124.639 119.914 -0.149 0.000 2.405 4260 V HA 0.354 4.470 4.120 -0.007 0.000 0.264 4260 V C -2.364 173.702 176.094 -0.047 0.000 1.048 4260 V CA -1.727 60.344 62.300 -0.382 0.000 0.966 4260 V CB 0.346 31.943 31.823 -0.376 0.000 1.015 4260 V HN 0.292 nan 8.190 nan 0.000 0.477 4261 P HA 0.058 nan 4.420 nan 0.000 0.266 4261 P C 0.607 177.982 177.300 0.125 0.000 1.193 4261 P CA 0.066 63.135 63.100 -0.052 0.000 0.770 4261 P CB 0.697 32.335 31.700 -0.105 0.000 0.836 4262 A N 2.707 125.534 122.820 0.010 0.000 2.209 4262 A HA 0.032 4.348 4.320 -0.007 0.000 0.212 4262 A C 1.952 179.534 177.584 -0.003 0.000 1.158 4262 A CA 1.440 53.425 52.037 -0.087 0.000 0.742 4262 A CB -1.194 17.692 19.000 -0.189 0.000 0.790 4262 A HN 0.555 nan 8.150 nan 0.000 0.472 4263 A N -0.294 122.533 122.820 0.012 0.000 1.968 4263 A HA 0.201 4.516 4.320 -0.007 0.000 0.217 4263 A C 1.065 178.645 177.584 -0.006 0.000 1.169 4263 A CA 0.744 52.767 52.037 -0.023 0.000 0.638 4263 A CB -0.608 18.360 19.000 -0.053 0.000 0.812 4263 A HN 0.326 nan 8.150 nan 0.000 0.446 4264 V N 1.523 121.479 119.914 0.070 0.000 2.450 4264 V HA 0.041 4.157 4.120 -0.007 0.000 0.281 4264 V C -1.394 174.773 176.094 0.121 0.000 1.019 4264 V CA -0.446 61.895 62.300 0.068 0.000 1.062 4264 V CB 0.674 32.530 31.823 0.054 0.000 0.979 4264 V HN 0.297 nan 8.190 nan 0.000 0.477 4265 P HA 0.031 nan 4.420 nan 0.000 0.217 4265 P C 0.671 178.000 177.300 0.047 0.000 1.150 4265 P CA 1.194 64.314 63.100 0.034 0.000 0.832 4265 P CB 0.260 31.947 31.700 -0.020 0.000 0.787 4266 G N -1.486 107.299 108.800 -0.025 0.000 2.704 4266 G HA2 0.629 4.585 3.960 -0.007 0.000 0.293 4266 G HA3 0.629 4.585 3.960 -0.007 0.000 0.293 4266 G C -1.828 172.933 174.900 -0.232 0.000 1.421 4266 G CA -0.442 44.605 45.100 -0.089 0.000 0.870 4266 G HN -0.096 nan 8.290 nan 0.000 0.492 4267 I N 0.593 120.959 120.570 -0.339 0.000 2.439 4267 I HA 0.285 4.451 4.170 -0.007 0.000 0.283 4267 I C -0.663 175.076 176.117 -0.629 0.000 1.023 4267 I CA -0.565 60.404 61.300 -0.552 0.000 1.100 4267 I CB 1.885 39.412 38.000 -0.790 0.000 1.238 4267 I HN 0.308 nan 8.210 nan 0.000 0.445 4268 C N 6.568 125.551 119.300 -0.528 0.000 2.264 4268 C HA 0.474 4.930 4.460 -0.007 0.000 0.322 4268 C C 0.191 174.961 174.990 -0.366 0.000 1.210 4268 C CA -0.762 57.998 59.018 -0.430 0.000 1.539 4268 C CB -0.735 26.816 27.740 -0.315 0.000 2.167 4268 C HN 0.424 nan 8.230 nan 0.000 0.463 4269 F N 3.535 123.481 119.950 -0.007 0.000 2.506 4269 F HA 0.409 4.931 4.527 -0.007 0.000 0.351 4269 F C 0.693 176.626 175.800 0.222 0.000 1.136 4269 F CA -0.642 57.420 58.000 0.103 0.000 1.298 4269 F CB 0.329 39.431 39.000 0.171 0.000 1.145 4269 F HN 0.453 nan 8.300 nan 0.000 0.593 4270 L N -0.256 121.224 121.223 0.427 0.000 2.379 4270 L HA 0.526 4.862 4.340 -0.007 0.000 0.269 4270 L C 0.867 177.972 176.870 0.392 0.000 1.084 4270 L CA -0.336 54.732 54.840 0.381 0.000 0.802 4270 L CB 0.802 43.009 42.059 0.247 0.000 1.175 4270 L HN 0.618 nan 8.230 nan 0.000 0.448 4271 S N 0.832 116.725 115.700 0.321 0.000 2.368 4271 S HA 0.069 4.535 4.470 -0.007 0.000 0.224 4271 S C 1.469 176.083 174.600 0.022 0.000 1.029 4271 S CA 0.447 58.659 58.200 0.020 0.000 0.988 4271 S CB -1.189 61.978 63.200 -0.056 0.000 0.838 4271 S HN 1.682 nan 8.310 nan 0.000 0.462 4272 G N 1.365 110.220 108.800 0.092 0.000 2.323 4272 G HA2 0.108 4.064 3.960 -0.007 0.000 0.292 4272 G HA3 0.108 4.064 3.960 -0.007 0.000 0.292 4272 G C 0.980 175.922 174.900 0.071 0.000 1.040 4272 G CA 0.448 45.594 45.100 0.077 0.000 0.942 4272 G HN 1.702 nan 8.290 nan 0.000 0.506 4273 G N -1.548 107.289 108.800 0.061 0.000 2.168 4273 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.263 4273 G HA3 -0.320 3.636 3.960 -0.007 0.000 0.263 4273 G C 0.652 175.550 174.900 -0.004 0.000 0.977 4273 G CA 1.080 46.206 45.100 0.042 0.000 0.659 4273 G HN 1.027 nan 8.290 nan 0.000 0.533 4274 M N 0.929 120.511 119.600 -0.031 0.000 2.240 4274 M HA 0.349 4.825 4.480 -0.007 0.000 0.333 4274 M C 1.335 177.572 176.300 -0.105 0.000 1.110 4274 M CA 0.139 55.395 55.300 -0.073 0.000 1.173 4274 M CB 1.045 33.570 32.600 -0.125 0.000 1.458 4274 M HN 0.263 nan 8.290 nan 0.000 0.458 4275 S N 0.926 116.570 115.700 -0.093 0.000 2.589 4275 S HA 0.010 4.476 4.470 -0.007 0.000 0.265 4275 S C 1.013 175.535 174.600 -0.129 0.000 1.342 4275 S CA -0.106 58.043 58.200 -0.086 0.000 1.005 4275 S CB 0.562 63.725 63.200 -0.062 0.000 0.909 4275 S HN 0.727 nan 8.310 nan 0.000 0.555 4276 E N 1.037 121.175 120.200 -0.103 0.000 2.077 4276 E HA -0.174 4.172 4.350 -0.007 0.000 0.193 4276 E C 1.901 178.412 176.600 -0.149 0.000 0.989 4276 E CA 1.252 57.576 56.400 -0.127 0.000 0.800 4276 E CB -0.114 29.548 29.700 -0.064 0.000 0.746 4276 E HN 0.815 nan 8.360 nan 0.000 0.452 4277 E N 0.874 121.013 120.200 -0.101 0.000 2.051 4277 E HA -0.220 4.126 4.350 -0.007 0.000 0.192 4277 E C 1.480 177.988 176.600 -0.153 0.000 0.991 4277 E CA 1.409 57.747 56.400 -0.103 0.000 0.799 4277 E CB 0.139 29.820 29.700 -0.032 0.000 0.748 4277 E HN 0.107 nan 8.360 nan 0.000 0.449 4278 D N 0.184 120.505 120.400 -0.132 0.000 2.084 4278 D HA -0.137 4.499 4.640 -0.007 0.000 0.194 4278 D C 1.851 178.053 176.300 -0.164 0.000 0.990 4278 D CA 1.540 55.462 54.000 -0.130 0.000 0.826 4278 D CB -0.503 40.237 40.800 -0.099 0.000 0.971 4278 D HN 0.292 nan 8.370 nan 0.000 0.453 4279 A N 0.061 122.743 122.820 -0.230 0.000 1.958 4279 A HA -0.235 4.081 4.320 -0.007 0.000 0.221 4279 A C 2.333 179.807 177.584 -0.183 0.000 1.178 4279 A CA 2.424 54.259 52.037 -0.338 0.000 0.642 4279 A CB -0.954 17.607 19.000 -0.732 0.000 0.816 4279 A HN 0.274 nan 8.150 nan 0.000 0.453 4280 T N -0.375 114.053 114.554 -0.209 0.000 2.809 4280 T HA -0.014 4.332 4.350 -0.007 0.000 0.260 4280 T C 1.774 176.355 174.700 -0.199 0.000 1.039 4280 T CA 1.223 63.180 62.100 -0.238 0.000 1.141 4280 T CB -0.285 68.306 68.868 -0.462 0.000 0.869 4280 T HN 0.197 nan 8.240 nan 0.000 0.437 4281 L N 2.155 123.271 121.223 -0.178 0.000 2.012 4281 L HA -0.066 4.270 4.340 -0.007 0.000 0.210 4281 L C 2.193 179.037 176.870 -0.043 0.000 1.073 4281 L CA 1.634 56.422 54.840 -0.087 0.000 0.748 4281 L CB -1.018 40.956 42.059 -0.142 0.000 0.891 4281 L HN 0.181 nan 8.230 nan 0.000 0.431 4282 N N -0.808 117.852 118.700 -0.068 0.000 2.120 4282 N HA -0.175 4.561 4.740 -0.007 0.000 0.188 4282 N C 1.749 177.226 175.510 -0.055 0.000 1.024 4282 N CA 1.102 54.110 53.050 -0.070 0.000 0.852 4282 N CB -0.468 37.956 38.487 -0.105 0.000 1.003 4282 N HN 0.227 nan 8.380 nan 0.000 0.424 4283 L N 0.951 122.171 121.223 -0.005 0.000 2.156 4283 L HA 0.014 4.350 4.340 -0.007 0.000 0.208 4283 L C 1.693 178.612 176.870 0.081 0.000 1.095 4283 L CA 1.483 56.365 54.840 0.069 0.000 0.770 4283 L CB -0.807 41.367 42.059 0.191 0.000 0.914 4283 L HN 0.064 nan 8.230 nan 0.000 0.439 4284 N N -0.053 118.686 118.700 0.065 0.000 2.135 4284 N HA -0.122 4.614 4.740 -0.007 0.000 0.186 4284 N C 1.890 177.450 175.510 0.084 0.000 1.027 4284 N CA 1.616 54.730 53.050 0.106 0.000 0.849 4284 N CB -0.263 38.333 38.487 0.181 0.000 1.002 4284 N HN 0.416 nan 8.380 nan 0.000 0.425 4285 A N 0.697 123.549 122.820 0.054 0.000 1.908 4285 A HA -0.120 4.196 4.320 -0.007 0.000 0.218 4285 A C 2.324 179.928 177.584 0.033 0.000 1.181 4285 A CA 1.318 53.376 52.037 0.036 0.000 0.627 4285 A CB -0.943 18.064 19.000 0.013 0.000 0.818 4285 A HN 0.433 nan 8.150 nan 0.000 0.445 4286 I N 0.020 120.605 120.570 0.025 0.000 2.264 4286 I HA -0.259 3.907 4.170 -0.007 0.000 0.248 4286 I C 1.830 178.005 176.117 0.097 0.000 1.111 4286 I CA 1.214 62.539 61.300 0.042 0.000 1.382 4286 I CB -0.349 37.657 38.000 0.011 0.000 1.060 4286 I HN 0.365 nan 8.210 nan 0.000 0.418 4287 N N 0.388 119.153 118.700 0.108 0.000 2.515 4287 N HA 0.033 4.769 4.740 -0.007 0.000 0.185 4287 N C 1.462 177.020 175.510 0.080 0.000 1.109 4287 N CA 0.740 53.858 53.050 0.113 0.000 0.903 4287 N CB 0.420 38.980 38.487 0.121 0.000 0.969 4287 N HN 0.400 nan 8.380 nan 0.000 0.450 4288 L N -0.301 120.961 121.223 0.064 0.000 2.693 4288 L HA 0.208 4.544 4.340 -0.007 0.000 0.235 4288 L C 0.722 177.611 176.870 0.033 0.000 1.127 4288 L CA -0.288 54.580 54.840 0.046 0.000 0.914 4288 L CB 0.466 42.551 42.059 0.044 0.000 1.193 4288 L HN 0.029 nan 8.230 nan 0.000 0.502 4289 C N 3.687 123.008 119.300 0.035 0.000 2.633 4289 C HA 0.126 4.582 4.460 -0.007 0.000 0.415 4289 C C -0.652 174.340 174.990 0.003 0.000 1.393 4289 C CA -1.083 57.945 59.018 0.017 0.000 1.700 4289 C CB 0.136 27.888 27.740 0.021 0.000 2.541 4289 C HN 0.186 nan 8.230 nan 0.000 0.603 4290 P HA 0.076 nan 4.420 nan 0.000 0.269 4290 P C -0.233 177.037 177.300 -0.050 0.000 1.461 4290 P CA 0.671 63.758 63.100 -0.022 0.000 0.809 4290 P CB -0.208 31.483 31.700 -0.015 0.000 1.503 4291 L N 0.269 121.445 121.223 -0.078 0.000 2.358 4291 L HA 0.484 4.820 4.340 -0.007 0.000 0.268 4291 L C -2.119 174.672 176.870 -0.131 0.000 1.032 4291 L CA -2.868 51.878 54.840 -0.157 0.000 0.805 4291 L CB 0.814 42.684 42.059 -0.314 0.000 1.253 4291 L HN -0.274 nan 8.230 nan 0.000 0.452 4292 P HA 0.100 nan 4.420 nan 0.000 0.267 4292 P C -1.388 175.788 177.300 -0.208 0.000 1.205 4292 P CA 0.101 63.120 63.100 -0.135 0.000 0.765 4292 P CB 0.294 31.944 31.700 -0.082 0.000 0.828 4293 K N 4.533 124.772 120.400 -0.269 0.000 2.701 4293 K HA 0.201 4.517 4.320 -0.007 0.000 0.212 4293 K C -1.774 174.497 176.600 -0.548 0.000 1.035 4293 K CA -1.074 54.966 56.287 -0.412 0.000 1.048 4293 K CB 1.510 34.022 32.500 0.020 0.000 1.234 4293 K HN 0.340 nan 8.250 nan 0.000 0.540 4294 P HA -0.085 nan 4.420 nan 0.000 0.237 4294 P C -0.656 176.354 177.300 -0.483 0.000 1.178 4294 P CA 0.439 63.120 63.100 -0.700 0.000 0.766 4294 P CB 0.232 31.480 31.700 -0.752 0.000 0.876 4295 W N -0.053 121.230 121.300 -0.028 0.000 2.820 4295 W HA 0.484 5.140 4.660 -0.006 0.000 0.350 4295 W C -0.097 176.401 176.519 -0.035 0.000 1.116 4295 W CA -1.343 55.976 57.345 -0.043 0.000 1.146 4295 W CB 0.574 29.995 29.460 -0.064 0.000 1.433 4295 W HN -0.437 nan 8.180 nan 0.000 0.561 4296 K N 2.188 122.738 120.400 0.251 0.000 2.368 4296 K HA 0.190 4.506 4.320 -0.007 0.000 0.282 4296 K C -0.288 176.374 176.600 0.102 0.000 1.035 4296 K CA -0.412 55.954 56.287 0.131 0.000 0.973 4296 K CB 0.856 33.378 32.500 0.037 0.000 0.957 4296 K HN 0.210 nan 8.250 nan 0.000 0.474 4297 L N 2.637 123.938 121.223 0.130 0.000 2.283 4297 L HA 0.244 4.580 4.340 -0.007 0.000 0.281 4297 L C 0.693 177.624 176.870 0.103 0.000 1.033 4297 L CA 0.133 55.040 54.840 0.112 0.000 0.848 4297 L CB 0.512 42.747 42.059 0.294 0.000 1.226 4297 L HN 0.604 nan 8.230 nan 0.000 0.429 4298 S N 3.278 118.956 115.700 -0.036 0.000 2.855 4298 S HA 0.816 5.282 4.470 -0.007 0.000 0.308 4298 S C -0.743 173.853 174.600 -0.006 0.000 1.077 4298 S CA -0.379 57.813 58.200 -0.014 0.000 0.896 4298 S CB 1.430 64.517 63.200 -0.189 0.000 1.339 4298 S HN 0.301 nan 8.310 nan 0.000 0.602 4299 F N -0.165 119.621 119.950 -0.272 0.000 2.593 4299 F HA 0.848 5.371 4.527 -0.007 0.000 0.320 4299 F C -0.199 175.346 175.800 -0.427 0.000 1.060 4299 F CA -0.914 56.752 58.000 -0.556 0.000 0.940 4299 F CB 1.713 40.034 39.000 -1.131 0.000 1.268 4299 F HN 0.339 nan 8.300 nan 0.000 0.475 4300 S N 1.933 117.481 115.700 -0.254 0.000 2.440 4300 S HA 0.401 4.867 4.470 -0.007 0.000 0.142 4300 S C -1.632 173.108 174.600 0.234 0.000 1.578 4300 S CA -0.316 57.858 58.200 -0.044 0.000 1.260 4300 S CB -0.558 62.629 63.200 -0.022 0.000 1.407 4300 S HN 0.659 nan 8.310 nan 0.000 0.392 4301 Y N 0.695 121.194 120.300 0.331 0.000 2.352 4301 Y HA 0.551 5.097 4.550 -0.007 0.000 0.326 4301 Y C 1.500 177.521 175.900 0.200 0.000 1.166 4301 Y CA -0.747 57.503 58.100 0.250 0.000 1.182 4301 Y CB 1.570 40.169 38.460 0.231 0.000 1.216 4301 Y HN 0.542 nan 8.280 nan 0.000 0.474 4302 G N 1.449 110.435 108.800 0.310 0.000 2.534 4302 G HA2 0.025 3.981 3.960 -0.007 0.000 0.224 4302 G HA3 0.025 3.981 3.960 -0.007 0.000 0.224 4302 G C 1.154 176.141 174.900 0.146 0.000 1.822 4302 G CA -0.312 44.899 45.100 0.185 0.000 0.805 4302 G HN 0.586 nan 8.290 nan 0.000 0.649 4303 R N 0.570 121.116 120.500 0.078 0.000 2.120 4303 R HA 0.000 4.336 4.340 -0.007 0.000 0.234 4303 R C 2.750 179.075 176.300 0.041 0.000 1.123 4303 R CA 1.085 57.212 56.100 0.044 0.000 0.975 4303 R CB -0.284 30.018 30.300 0.004 0.000 0.866 4303 R HN 0.343 nan 8.270 nan 0.000 0.446 4304 A N 0.360 123.185 122.820 0.009 0.000 2.121 4304 A HA -0.069 4.247 4.320 -0.007 0.000 0.218 4304 A C 1.870 179.491 177.584 0.061 0.000 1.154 4304 A CA 0.994 52.984 52.037 -0.078 0.000 0.679 4304 A CB -0.091 18.652 19.000 -0.428 0.000 0.795 4304 A HN 0.226 nan 8.150 nan 0.000 0.458 4305 L N -2.250 119.089 121.223 0.195 0.000 2.609 4305 L HA 0.093 4.429 4.340 -0.007 0.000 0.230 4305 L C 1.999 179.067 176.870 0.329 0.000 1.087 4305 L CA 0.415 55.428 54.840 0.288 0.000 0.874 4305 L CB 0.183 42.500 42.059 0.430 0.000 1.114 4305 L HN 0.421 nan 8.230 nan 0.000 0.488 4306 Q N -1.171 118.763 119.800 0.224 0.000 2.245 4306 Q HA 0.225 4.561 4.340 -0.007 0.000 0.236 4306 Q C 2.101 178.208 176.000 0.179 0.000 0.842 4306 Q CA 0.484 56.420 55.803 0.221 0.000 0.945 4306 Q CB 0.664 29.526 28.738 0.207 0.000 1.122 4306 Q HN 0.360 nan 8.270 nan 0.000 0.506 4307 A N 1.792 124.678 122.820 0.110 0.000 1.870 4307 A HA -0.321 3.995 4.320 -0.007 0.000 0.219 4307 A C 2.272 179.903 177.584 0.078 0.000 1.224 4307 A CA 2.620 54.695 52.037 0.063 0.000 0.650 4307 A CB -1.020 18.000 19.000 0.032 0.000 0.836 4307 A HN 0.451 nan 8.150 nan 0.000 0.454 4308 S N -0.122 115.635 115.700 0.094 0.000 2.402 4308 S HA 0.122 4.588 4.470 -0.007 0.000 0.229 4308 S C 2.078 176.766 174.600 0.145 0.000 1.021 4308 S CA 1.340 59.599 58.200 0.098 0.000 0.974 4308 S CB -0.709 62.542 63.200 0.085 0.000 0.800 4308 S HN 1.024 nan 8.310 nan 0.000 0.484 4309 A N 1.790 124.731 122.820 0.202 0.000 1.902 4309 A HA 0.087 4.403 4.320 -0.007 0.000 0.217 4309 A C 2.195 179.994 177.584 0.358 0.000 1.181 4309 A CA 1.496 53.696 52.037 0.271 0.000 0.623 4309 A CB -0.837 18.331 19.000 0.280 0.000 0.818 4309 A HN 0.480 nan 8.150 nan 0.000 0.443 4310 L N -0.634 120.750 121.223 0.267 0.000 2.141 4310 L HA 0.024 4.360 4.340 -0.007 0.000 0.209 4310 L C 2.593 179.517 176.870 0.090 0.000 1.094 4310 L CA 1.815 56.670 54.840 0.025 0.000 0.763 4310 L CB -0.527 41.399 42.059 -0.222 0.000 0.908 4310 L HN 0.342 nan 8.230 nan 0.000 0.437 4311 A N -1.140 121.734 122.820 0.091 0.000 1.970 4311 A HA 0.125 4.441 4.320 -0.007 0.000 0.216 4311 A C 2.383 180.021 177.584 0.090 0.000 1.170 4311 A CA 1.112 53.185 52.037 0.060 0.000 0.645 4311 A CB -0.745 18.281 19.000 0.043 0.000 0.816 4311 A HN 0.451 nan 8.150 nan 0.000 0.447 4312 A N -1.368 121.540 122.820 0.147 0.000 1.897 4312 A HA -0.083 4.232 4.320 -0.007 0.000 0.215 4312 A C 1.936 179.646 177.584 0.210 0.000 1.181 4312 A CA 1.443 53.572 52.037 0.153 0.000 0.620 4312 A CB -0.809 18.288 19.000 0.162 0.000 0.821 4312 A HN 0.788 nan 8.150 nan 0.000 0.443 4313 W N 0.389 121.732 121.300 0.071 0.000 2.355 4313 W HA 0.036 4.691 4.660 -0.008 0.000 0.309 4313 W C 1.759 178.293 176.519 0.026 0.000 1.206 4313 W CA 2.224 59.614 57.345 0.076 0.000 1.284 4313 W CB -0.650 28.906 29.460 0.161 0.000 1.145 4313 W HN 0.664 nan 8.180 nan 0.000 0.502 4314 G N -0.404 108.346 108.800 -0.083 0.000 2.200 4314 G HA2 -0.185 3.771 3.960 -0.007 0.000 0.268 4314 G HA3 -0.185 3.771 3.960 -0.007 0.000 0.268 4314 G C 1.259 175.777 174.900 -0.636 0.000 0.986 4314 G CA 1.293 46.222 45.100 -0.285 0.000 0.677 4314 G HN 1.576 nan 8.290 nan 0.000 0.532 4315 G N -1.545 106.376 108.800 -1.465 0.000 2.137 4315 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.237 4315 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.237 4315 G C 0.033 174.313 174.900 -1.033 0.000 1.002 4315 G CA 0.966 45.012 45.100 -1.758 0.000 0.702 4315 G HN 1.097 nan 8.290 nan 0.000 0.515 4316 K N -0.242 119.637 120.400 -0.868 0.000 2.358 4316 K HA 0.696 5.012 4.320 -0.007 0.000 0.260 4316 K C 1.335 177.905 176.600 -0.049 0.000 0.956 4316 K CA -0.228 55.870 56.287 -0.314 0.000 0.834 4316 K CB 1.739 34.124 32.500 -0.191 0.000 1.102 4316 K HN 0.299 nan 8.250 nan 0.000 0.431 4317 A N 3.064 125.935 122.820 0.084 0.000 1.978 4317 A HA -0.213 4.103 4.320 -0.007 0.000 0.220 4317 A C 1.802 179.481 177.584 0.157 0.000 1.170 4317 A CA 1.665 53.824 52.037 0.203 0.000 0.636 4317 A CB -0.402 18.683 19.000 0.141 0.000 0.810 4317 A HN 0.899 nan 8.150 nan 0.000 0.448 4318 E N -0.210 120.044 120.200 0.091 0.000 2.409 4318 E HA -0.142 4.203 4.350 -0.007 0.000 0.198 4318 E C 0.131 176.789 176.600 0.097 0.000 1.024 4318 E CA 0.892 57.338 56.400 0.075 0.000 0.861 4318 E CB -0.442 29.282 29.700 0.040 0.000 0.788 4318 E HN 0.507 nan 8.360 nan 0.000 0.521 4319 N N 1.359 120.145 118.700 0.144 0.000 2.276 4319 N HA 0.033 4.769 4.740 -0.007 0.000 0.212 4319 N C 1.086 176.738 175.510 0.238 0.000 1.127 4319 N CA 0.081 53.237 53.050 0.177 0.000 0.834 4319 N CB 0.463 39.059 38.487 0.181 0.000 1.014 4319 N HN 0.290 nan 8.380 nan 0.000 0.491 4320 K N 1.418 121.939 120.400 0.201 0.000 2.032 4320 K HA -0.100 4.216 4.320 -0.007 0.000 0.209 4320 K C 1.587 178.238 176.600 0.084 0.000 1.048 4320 K CA 1.269 57.636 56.287 0.134 0.000 0.927 4320 K CB 0.219 32.774 32.500 0.091 0.000 0.712 4320 K HN 0.025 nan 8.250 nan 0.000 0.441 4321 K N -0.105 120.342 120.400 0.079 0.000 2.009 4321 K HA -0.145 4.171 4.320 -0.007 0.000 0.210 4321 K C 2.164 178.808 176.600 0.074 0.000 1.049 4321 K CA 1.332 57.657 56.287 0.063 0.000 0.929 4321 K CB -0.213 32.320 32.500 0.055 0.000 0.714 4321 K HN 0.233 nan 8.250 nan 0.000 0.440 4322 A N 0.851 123.725 122.820 0.090 0.000 1.883 4322 A HA -0.198 4.118 4.320 -0.007 0.000 0.217 4322 A C 2.239 179.893 177.584 0.117 0.000 1.186 4322 A CA 2.337 54.432 52.037 0.097 0.000 0.624 4322 A CB -1.086 17.976 19.000 0.103 0.000 0.822 4322 A HN 0.326 nan 8.150 nan 0.000 0.444 4323 T N 0.008 114.648 114.554 0.143 0.000 2.708 4323 T HA -0.191 4.154 4.350 -0.007 0.000 0.266 4323 T C 2.072 176.830 174.700 0.097 0.000 1.037 4323 T CA 1.716 63.903 62.100 0.145 0.000 1.146 4323 T CB -0.318 68.632 68.868 0.137 0.000 0.865 4323 T HN 0.615 nan 8.240 nan 0.000 0.435 4324 Q N 0.545 120.380 119.800 0.060 0.000 2.124 4324 Q HA -0.138 4.198 4.340 -0.007 0.000 0.202 4324 Q C 2.421 178.493 176.000 0.121 0.000 0.977 4324 Q CA 1.274 57.127 55.803 0.084 0.000 0.850 4324 Q CB -0.144 28.621 28.738 0.046 0.000 0.901 4324 Q HN 0.647 nan 8.270 nan 0.000 0.429 4325 E N 0.512 120.764 120.200 0.087 0.000 2.047 4325 E HA -0.168 4.178 4.350 -0.007 0.000 0.191 4325 E C 2.017 178.659 176.600 0.069 0.000 0.987 4325 E CA 0.907 57.346 56.400 0.064 0.000 0.799 4325 E CB -0.143 29.590 29.700 0.055 0.000 0.752 4325 E HN 0.333 nan 8.360 nan 0.000 0.449 4326 A N 0.989 123.870 122.820 0.101 0.000 1.940 4326 A HA -0.203 4.113 4.320 -0.007 0.000 0.219 4326 A C 1.965 179.630 177.584 0.135 0.000 1.176 4326 A CA 1.200 53.302 52.037 0.108 0.000 0.631 4326 A CB -0.731 18.347 19.000 0.130 0.000 0.814 4326 A HN 0.379 nan 8.150 nan 0.000 0.446 4327 F N -0.311 119.649 119.950 0.018 0.000 2.098 4327 F HA -0.090 4.434 4.527 -0.006 0.000 0.294 4327 F C 2.336 178.143 175.800 0.013 0.000 1.107 4327 F CA 1.769 59.773 58.000 0.007 0.000 1.234 4327 F CB -0.156 38.820 39.000 -0.040 0.000 1.002 4327 F HN 0.110 nan 8.300 nan 0.000 0.472 4328 M N 0.528 119.972 119.600 -0.260 0.000 2.267 4328 M HA -0.231 4.245 4.480 -0.007 0.000 0.263 4328 M C 2.229 178.395 176.300 -0.222 0.000 1.063 4328 M CA 1.626 56.727 55.300 -0.332 0.000 1.090 4328 M CB -0.411 32.119 32.600 -0.116 0.000 1.392 4328 M HN 0.208 nan 8.290 nan 0.000 0.422 4329 K N 0.168 120.496 120.400 -0.120 0.000 2.031 4329 K HA -0.143 4.173 4.320 -0.007 0.000 0.205 4329 K C 1.997 178.538 176.600 -0.099 0.000 1.049 4329 K CA 1.025 57.270 56.287 -0.069 0.000 0.939 4329 K CB 0.124 32.617 32.500 -0.013 0.000 0.717 4329 K HN 0.118 nan 8.250 nan 0.000 0.438 4330 R N 0.535 120.967 120.500 -0.113 0.000 2.120 4330 R HA -0.037 4.299 4.340 -0.007 0.000 0.234 4330 R C 2.220 178.397 176.300 -0.206 0.000 1.123 4330 R CA 1.254 57.280 56.100 -0.123 0.000 0.975 4330 R CB -1.055 29.222 30.300 -0.038 0.000 0.866 4330 R HN 0.346 nan 8.270 nan 0.000 0.446 4331 A N 0.648 123.296 122.820 -0.287 0.000 1.877 4331 A HA -0.106 4.210 4.320 -0.007 0.000 0.216 4331 A C 2.468 179.966 177.584 -0.144 0.000 1.186 4331 A CA 1.701 53.588 52.037 -0.250 0.000 0.620 4331 A CB -0.637 18.112 19.000 -0.418 0.000 0.822 4331 A HN 0.087 nan 8.150 nan 0.000 0.443 4332 V N -0.693 119.146 119.914 -0.126 0.000 2.295 4332 V HA -0.209 3.907 4.120 -0.007 0.000 0.246 4332 V C 2.519 178.586 176.094 -0.045 0.000 1.049 4332 V CA 1.845 64.112 62.300 -0.054 0.000 1.024 4332 V CB -0.795 31.007 31.823 -0.035 0.000 0.648 4332 V HN 0.342 nan 8.190 nan 0.000 0.447 4333 V N 0.643 120.511 119.914 -0.077 0.000 2.392 4333 V HA -0.307 3.809 4.120 -0.007 0.000 0.249 4333 V C 2.045 178.016 176.094 -0.206 0.000 1.059 4333 V CA 2.586 64.833 62.300 -0.089 0.000 1.051 4333 V CB -0.849 30.899 31.823 -0.125 0.000 0.658 4333 V HN 0.660 nan 8.190 nan 0.000 0.455 4334 N N -1.791 116.722 118.700 -0.311 0.000 2.416 4334 N HA -0.124 4.612 4.740 -0.007 0.000 0.177 4334 N C 1.767 177.135 175.510 -0.237 0.000 1.036 4334 N CA 1.043 53.797 53.050 -0.493 0.000 0.901 4334 N CB -0.150 37.623 38.487 -1.190 0.000 0.976 4334 N HN 0.541 nan 8.380 nan 0.000 0.444 4335 C N 1.626 120.904 119.300 -0.036 0.000 2.457 4335 C HA -0.039 4.417 4.460 -0.007 0.000 0.278 4335 C C 2.712 177.765 174.990 0.104 0.000 1.309 4335 C CA 0.846 59.952 59.018 0.147 0.000 1.735 4335 C CB -0.847 26.967 27.740 0.123 0.000 1.992 4335 C HN 0.505 nan 8.230 nan 0.000 0.493 4336 Q N 0.747 120.593 119.800 0.076 0.000 2.172 4336 Q HA 0.026 4.361 4.340 -0.007 0.000 0.200 4336 Q C 2.199 178.276 176.000 0.128 0.000 0.964 4336 Q CA 1.619 57.486 55.803 0.107 0.000 0.855 4336 Q CB -0.605 28.213 28.738 0.133 0.000 0.918 4336 Q HN 0.609 nan 8.270 nan 0.000 0.444 4337 A N 1.639 124.520 122.820 0.101 0.000 1.969 4337 A HA 0.083 4.399 4.320 -0.007 0.000 0.218 4337 A C 2.326 179.980 177.584 0.117 0.000 1.169 4337 A CA 1.338 53.437 52.037 0.103 0.000 0.635 4337 A CB -0.643 18.340 19.000 -0.028 0.000 0.810 4337 A HN 0.521 nan 8.150 nan 0.000 0.445 4338 A N -0.773 122.126 122.820 0.132 0.000 2.168 4338 A HA 0.038 4.354 4.320 -0.007 0.000 0.215 4338 A C 1.749 179.411 177.584 0.130 0.000 1.152 4338 A CA 1.354 53.492 52.037 0.169 0.000 0.716 4338 A CB -0.191 18.947 19.000 0.229 0.000 0.794 4338 A HN 0.503 nan 8.150 nan 0.000 0.465 4339 K N -1.554 118.913 120.400 0.113 0.000 2.374 4339 K HA 0.311 4.627 4.320 -0.007 0.000 0.202 4339 K C 0.839 177.492 176.600 0.088 0.000 1.040 4339 K CA 0.406 56.747 56.287 0.090 0.000 1.085 4339 K CB 0.488 33.034 32.500 0.077 0.000 0.873 4339 K HN 0.471 nan 8.250 nan 0.000 0.539 4340 G N 2.161 111.023 108.800 0.104 0.000 2.198 4340 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.260 4340 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.260 4340 G C 0.360 175.315 174.900 0.092 0.000 1.025 4340 G CA 0.423 45.583 45.100 0.099 0.000 0.769 4340 G HN 0.440 nan 8.290 nan 0.000 0.507 4341 Q N -1.609 118.255 119.800 0.107 0.000 2.247 4341 Q HA 0.218 4.554 4.340 -0.007 0.000 0.211 4341 Q C 0.400 176.464 176.000 0.107 0.000 0.861 4341 Q CA -0.564 55.291 55.803 0.086 0.000 0.949 4341 Q CB 0.761 29.541 28.738 0.071 0.000 1.115 4341 Q HN 0.598 nan 8.270 nan 0.000 0.507 4342 Y N 1.630 121.950 120.300 0.033 0.000 2.587 4342 Y HA 0.114 4.660 4.550 -0.006 0.000 0.344 4342 Y C -0.509 175.422 175.900 0.052 0.000 1.061 4342 Y CA -0.481 57.641 58.100 0.037 0.000 1.370 4342 Y CB 0.414 38.894 38.460 0.033 0.000 1.163 4342 Y HN -0.251 nan 8.280 nan 0.000 0.527 4343 V N 7.689 127.285 119.914 -0.529 0.000 2.348 4343 V HA 0.075 4.191 4.120 -0.007 0.000 0.270 4343 V C -0.477 175.208 176.094 -0.682 0.000 1.037 4343 V CA -0.587 61.453 62.300 -0.434 0.000 0.872 4343 V CB 0.130 31.817 31.823 -0.227 0.000 1.002 4343 V HN 0.697 nan 8.190 nan 0.000 0.464 4344 H N 3.806 122.530 119.070 -0.576 0.000 2.690 4344 H HA 0.484 5.036 4.556 -0.007 0.000 0.289 4344 H C 0.341 175.571 175.328 -0.164 0.000 1.089 4344 H CA -0.278 55.546 56.048 -0.373 0.000 1.299 4344 H CB 0.786 30.492 29.762 -0.094 0.000 1.405 4344 H HN 0.755 nan 8.280 nan 0.000 0.463 4345 T N 2.520 116.825 114.554 -0.414 0.000 2.767 4345 T HA 0.630 4.976 4.350 -0.007 0.000 0.284 4345 T C 0.689 175.173 174.700 -0.360 0.000 0.973 4345 T CA -0.107 61.821 62.100 -0.288 0.000 0.996 4345 T CB 1.175 69.933 68.868 -0.184 0.000 0.927 4345 T HN 0.980 nan 8.240 nan 0.000 0.456 4346 G N 2.342 111.009 108.800 -0.222 0.000 2.698 4346 G HA2 0.212 4.168 3.960 -0.007 0.000 0.225 4346 G HA3 0.212 4.168 3.960 -0.007 0.000 0.225 4346 G C -0.424 174.402 174.900 -0.123 0.000 1.345 4346 G CA -0.371 44.635 45.100 -0.156 0.000 0.871 4346 G HN 1.266 nan 8.290 nan 0.000 0.540 4347 S N -1.716 113.969 115.700 -0.025 0.000 2.727 4347 S HA 0.915 5.381 4.470 -0.007 0.000 0.278 4347 S C -0.343 174.296 174.600 0.064 0.000 1.186 4347 S CA 0.169 58.418 58.200 0.081 0.000 0.836 4347 S CB 1.792 65.041 63.200 0.081 0.000 1.186 4347 S HN 1.615 nan 8.310 nan 0.000 0.499 4348 S N -0.725 115.022 115.700 0.078 0.000 2.720 4348 S HA 0.788 5.254 4.470 -0.007 0.000 0.287 4348 S C 0.557 175.179 174.600 0.037 0.000 1.168 4348 S CA -0.462 57.769 58.200 0.051 0.000 0.832 4348 S CB 1.189 64.424 63.200 0.059 0.000 1.166 4348 S HN 0.883 nan 8.310 nan 0.000 0.493 4349 G N 0.237 109.052 108.800 0.025 0.000 3.311 4349 G HA2 0.705 4.661 3.960 -0.007 0.000 0.169 4349 G HA3 0.705 4.661 3.960 -0.007 0.000 0.169 4349 G C 0.152 175.061 174.900 0.015 0.000 1.852 4349 G CA 0.407 45.517 45.100 0.017 0.000 1.010 4349 G HN 1.139 nan 8.290 nan 0.000 0.530 4350 A N -2.944 119.882 122.820 0.010 0.000 5.274 4350 A HA 0.840 5.156 4.320 -0.007 0.000 0.127 4350 A C 0.082 177.669 177.584 0.004 0.000 1.033 4350 A CA 0.992 53.033 52.037 0.007 0.000 1.722 4350 A CB -0.267 18.736 19.000 0.005 0.000 2.569 4350 A HN 2.623 nan 8.150 nan 0.000 1.155 4351 A N -2.113 120.709 122.820 0.003 0.000 2.440 4351 A HA 0.481 4.797 4.320 -0.007 0.000 0.686 4351 A C 0.659 178.243 177.584 0.002 0.000 0.143 4351 A CA 0.835 52.873 52.037 0.002 0.000 0.028 4351 A CB -2.288 16.712 19.000 -0.000 0.000 3.973 4351 A HN 2.609 nan 8.150 nan 0.000 0.548 4352 S N 0.095 115.794 115.700 -0.001 0.000 3.436 4352 S HA -0.083 4.383 4.470 -0.007 0.000 0.393 4352 S C 0.361 174.964 174.600 0.004 0.000 0.914 4352 S CA 1.296 59.494 58.200 -0.004 0.000 1.317 4352 S CB -1.632 61.563 63.200 -0.008 0.000 0.920 4352 S HN 1.980 nan 8.310 nan 0.000 0.564 4353 T N 2.706 117.269 114.554 0.015 0.000 2.909 4353 T HA 0.335 4.681 4.350 -0.007 0.000 0.286 4353 T C 0.545 175.245 174.700 -0.001 0.000 1.002 4353 T CA -0.943 61.190 62.100 0.054 0.000 1.074 4353 T CB 0.890 69.817 68.868 0.098 0.000 0.984 4353 T HN 0.301 nan 8.240 nan 0.000 0.495 4354 Q N 2.510 122.284 119.800 -0.044 0.000 3.223 4354 Q HA 0.147 4.483 4.340 -0.007 0.000 0.299 4354 Q C 1.467 177.161 176.000 -0.510 0.000 1.385 4354 Q CA -0.065 55.548 55.803 -0.317 0.000 0.942 4354 Q CB -1.278 27.197 28.738 -0.438 0.000 1.748 4354 Q HN 1.020 nan 8.270 nan 0.000 0.523 4355 S N 0.494 116.055 115.700 -0.231 0.000 4.154 4355 S HA -0.325 4.141 4.470 -0.007 0.000 0.538 4355 S C 0.521 175.018 174.600 -0.171 0.000 1.296 4355 S CA 1.222 59.324 58.200 -0.163 0.000 3.684 4355 S CB -1.090 62.032 63.200 -0.129 0.000 1.955 4355 S HN 0.589 nan 8.310 nan 0.000 0.461 4356 L N 1.396 122.502 121.223 -0.196 0.000 2.259 4356 L HA 0.542 4.878 4.340 -0.007 0.000 0.288 4356 L C -0.683 176.091 176.870 -0.160 0.000 1.051 4356 L CA -0.427 54.353 54.840 -0.099 0.000 0.824 4356 L CB 0.449 42.483 42.059 -0.042 0.000 1.206 4356 L HN 0.386 nan 8.230 nan 0.000 0.429 4357 F N 2.486 122.461 119.950 0.042 0.000 2.421 4357 F HA 0.280 4.802 4.527 -0.007 0.000 0.358 4357 F C 1.048 176.883 175.800 0.058 0.000 1.115 4357 F CA 0.179 58.219 58.000 0.066 0.000 1.160 4357 F CB 1.228 40.306 39.000 0.130 0.000 1.123 4357 F HN 0.475 nan 8.300 nan 0.000 0.508 4358 T N 0.505 115.174 114.554 0.192 0.000 3.245 4358 T HA 0.121 4.467 4.350 -0.007 0.000 0.261 4358 T C 0.687 175.455 174.700 0.114 0.000 0.842 4358 T CA 0.160 62.337 62.100 0.128 0.000 0.858 4358 T CB 0.227 69.142 68.868 0.080 0.000 1.262 4358 T HN 0.411 nan 8.240 nan 0.000 0.587 4359 A N 1.774 124.660 122.820 0.109 0.000 3.118 4359 A HA 0.784 5.100 4.320 -0.007 0.000 0.256 4359 A C 0.811 178.475 177.584 0.133 0.000 1.667 4359 A CA 0.024 52.121 52.037 0.099 0.000 1.338 4359 A CB -0.390 18.647 19.000 0.062 0.000 1.127 4359 A HN 0.281 nan 8.150 nan 0.000 0.634 4360 S N -0.877 114.916 115.700 0.155 0.000 4.341 4360 S HA 0.589 5.055 4.470 -0.007 0.000 0.220 4360 S C 0.501 175.241 174.600 0.233 0.000 1.133 4360 S CA 0.735 59.041 58.200 0.176 0.000 1.679 4360 S CB 0.093 63.404 63.200 0.186 0.000 1.237 4360 S HN 1.306 nan 8.310 nan 0.000 0.744 4361 Y N 0.010 120.337 120.300 0.045 0.000 2.797 4361 Y HA -0.319 4.228 4.550 -0.006 0.000 0.470 4361 Y C 1.827 177.705 175.900 -0.038 0.000 1.238 4361 Y CA 3.333 61.433 58.100 -0.000 0.000 2.541 4361 Y CB -1.959 36.499 38.460 -0.002 0.000 1.163 4361 Y HN 0.727 nan 8.280 nan 0.000 0.598 4362 T N -0.244 114.450 114.554 0.234 0.000 3.026 4362 T HA 0.113 4.459 4.350 -0.007 0.000 0.271 4362 T C 0.474 175.189 174.700 0.025 0.000 1.149 4362 T CA 2.182 64.321 62.100 0.065 0.000 1.088 4362 T CB -0.089 68.811 68.868 0.053 0.000 0.857 4362 T HN 0.657 nan 8.240 nan 0.000 0.551 4363 Y N 0.000 120.359 120.300 0.099 0.000 2.660 4363 Y HA 0.000 4.545 4.550 -0.008 0.000 0.201 4363 Y CA 0.000 58.141 58.100 0.069 0.000 1.940 4363 Y CB 0.000 38.484 38.460 0.040 0.000 1.050 4363 Y HN 0.000 nan 8.280 nan 0.000 0.758