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 2nxh_1_H DATA FIRST_RESID 4003 DATA SEQUENCE KFLVIAGPNA IESEELLLKV GEEIKRLSEK FKEVEFVFKS SFDKANRSSI DATA SEQUENCE HSFRGHGLEY GVKALRKVKE EFGLKITTDI HESWQAEPVA EVADIIQIPA DATA SEQUENCE FLCRQTDLLL AAAKTGRAVN VKKGQFLAPW DTKNVVEKLK FGGAKEIYLT DATA SEQUENCE ERGTTFGYNN LVVDFRSLPI MKQWAKVIYD ATHSVQLPGX XXXXXGGMRE DATA SEQUENCE FIFPLIRAAV AVGCDGVFME THPEPEKALS DAPTALPLSQ LEGIIEAILE DATA SEQUENCE IREVASKYYE TI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4003 K HA 0.000 nan 4.320 nan 0.000 0.191 4003 K C 0.000 176.688 176.600 0.146 0.000 0.988 4003 K CA 0.000 56.362 56.287 0.124 0.000 0.838 4003 K CB 0.000 32.562 32.500 0.104 0.000 1.064 4004 F N 1.669 121.617 119.950 -0.003 0.000 2.529 4004 F HA 0.242 4.769 4.527 0.000 0.000 0.365 4004 F C -0.061 175.679 175.800 -0.100 0.000 1.102 4004 F CA -0.591 57.389 58.000 -0.033 0.000 1.271 4004 F CB 0.687 39.659 39.000 -0.048 0.000 1.120 4004 F HN 0.449 nan 8.300 nan 0.000 0.579 4005 L N 6.582 127.466 121.223 -0.564 0.000 2.292 4005 L HA 0.505 4.845 4.340 0.000 0.000 0.284 4005 L C -1.124 175.445 176.870 -0.501 0.000 1.065 4005 L CA -0.381 54.191 54.840 -0.446 0.000 0.806 4005 L CB 1.315 43.142 42.059 -0.386 0.000 1.175 4005 L HN 0.344 nan 8.230 nan 0.000 0.431 4006 V N 7.095 126.752 119.914 -0.428 0.000 2.380 4006 V HA 0.411 4.531 4.120 0.000 0.000 0.286 4006 V C -0.059 175.874 176.094 -0.269 0.000 1.015 4006 V CA -0.428 61.646 62.300 -0.378 0.000 0.834 4006 V CB 1.390 32.848 31.823 -0.608 0.000 1.009 4006 V HN 0.569 nan 8.190 nan 0.000 0.428 4007 I N 4.673 125.105 120.570 -0.230 0.000 2.315 4007 I HA 0.780 4.950 4.170 0.000 0.000 0.291 4007 I C 0.382 176.268 176.117 -0.384 0.000 1.006 4007 I CA 0.037 61.182 61.300 -0.259 0.000 1.265 4007 I CB 1.411 39.262 38.000 -0.248 0.000 1.387 4007 I HN 0.695 nan 8.210 nan 0.000 0.475 4008 A N 4.579 127.204 122.820 -0.325 0.000 2.587 4008 A HA 1.001 5.321 4.320 0.000 0.000 0.293 4008 A C -0.433 176.837 177.584 -0.524 0.000 1.087 4008 A CA -0.211 51.597 52.037 -0.380 0.000 0.692 4008 A CB 1.951 20.858 19.000 -0.155 0.000 1.291 4008 A HN 0.896 nan 8.150 nan 0.000 0.407 4009 G N -0.286 108.193 108.800 -0.536 0.000 2.324 4009 G HA2 0.535 4.495 3.960 0.000 0.000 0.293 4009 G HA3 0.535 4.495 3.960 0.000 0.000 0.293 4009 G C -3.560 171.106 174.900 -0.389 0.000 1.297 4009 G CA -0.185 44.477 45.100 -0.730 0.000 0.853 4009 G HN 0.734 nan 8.290 nan 0.000 0.535 4010 P HA 0.189 nan 4.420 nan 0.000 0.278 4010 P C 0.469 177.755 177.300 -0.023 0.000 1.238 4010 P CA -0.148 62.919 63.100 -0.055 0.000 0.794 4010 P CB 1.820 33.534 31.700 0.023 0.000 0.955 4011 N N 2.335 121.061 118.700 0.043 0.000 2.036 4011 N HA -0.146 4.594 4.740 0.000 0.000 0.195 4011 N C 0.397 175.980 175.510 0.122 0.000 1.037 4011 N CA 1.552 54.651 53.050 0.082 0.000 0.855 4011 N CB -0.169 38.372 38.487 0.089 0.000 1.033 4011 N HN 0.586 nan 8.380 nan 0.000 0.423 4012 A N -0.573 122.344 122.820 0.160 0.000 2.356 4012 A HA 0.551 4.871 4.320 0.000 0.000 0.323 4012 A C -0.535 177.213 177.584 0.273 0.000 1.119 4012 A CA -0.673 51.506 52.037 0.238 0.000 0.790 4012 A CB 0.941 20.148 19.000 0.345 0.000 1.273 4012 A HN 0.252 nan 8.150 nan 0.000 0.452 4013 I N 2.366 123.145 120.570 0.349 0.000 2.268 4013 I HA 0.029 4.199 4.170 0.000 0.000 0.298 4013 I C 0.900 177.319 176.117 0.503 0.000 1.185 4013 I CA 0.235 61.773 61.300 0.396 0.000 1.548 4013 I CB -0.262 38.000 38.000 0.436 0.000 1.492 4013 I HN 0.851 nan 8.210 nan 0.000 0.711 4014 E N 2.603 123.011 120.200 0.347 0.000 2.153 4014 E HA -0.107 4.243 4.350 0.000 0.000 0.194 4014 E C 0.506 177.343 176.600 0.396 0.000 0.988 4014 E CA 0.769 57.324 56.400 0.259 0.000 0.811 4014 E CB 0.081 29.791 29.700 0.017 0.000 0.746 4014 E HN 0.702 nan 8.360 nan 0.000 0.466 4015 S N -0.967 114.935 115.700 0.337 0.000 2.622 4015 S HA 0.048 4.518 4.470 0.000 0.000 0.275 4015 S C 0.318 175.067 174.600 0.249 0.000 1.112 4015 S CA -0.633 57.749 58.200 0.304 0.000 0.837 4015 S CB 1.157 64.456 63.200 0.166 0.000 1.082 4015 S HN 0.190 nan 8.310 nan 0.000 0.456 4016 E N 0.782 121.112 120.200 0.216 0.000 2.153 4016 E HA -0.166 4.184 4.350 0.000 0.000 0.194 4016 E C 1.445 178.090 176.600 0.075 0.000 0.988 4016 E CA 1.365 57.815 56.400 0.083 0.000 0.811 4016 E CB -0.245 29.459 29.700 0.006 0.000 0.746 4016 E HN 0.754 nan 8.360 nan 0.000 0.466 4017 E N 0.443 120.692 120.200 0.082 0.000 2.072 4017 E HA -0.184 4.166 4.350 0.000 0.000 0.191 4017 E C 2.002 178.633 176.600 0.052 0.000 0.985 4017 E CA 0.957 57.391 56.400 0.058 0.000 0.801 4017 E CB -0.059 29.671 29.700 0.049 0.000 0.750 4017 E HN 0.325 nan 8.360 nan 0.000 0.452 4018 L N 0.719 121.977 121.223 0.058 0.000 2.017 4018 L HA -0.164 4.176 4.340 0.000 0.000 0.208 4018 L C 2.033 178.939 176.870 0.060 0.000 1.073 4018 L CA 1.585 56.435 54.840 0.017 0.000 0.745 4018 L CB -0.399 41.668 42.059 0.014 0.000 0.894 4018 L HN 0.230 nan 8.230 nan 0.000 0.432 4019 L N -1.078 120.222 121.223 0.128 0.000 2.012 4019 L HA -0.266 4.074 4.340 0.000 0.000 0.210 4019 L C 2.578 179.501 176.870 0.088 0.000 1.073 4019 L CA 1.642 56.599 54.840 0.195 0.000 0.748 4019 L CB -0.783 41.369 42.059 0.156 0.000 0.891 4019 L HN 0.337 nan 8.230 nan 0.000 0.431 4020 L N -0.279 120.992 121.223 0.081 0.000 2.131 4020 L HA -0.214 4.127 4.340 0.000 0.000 0.210 4020 L C 2.671 179.601 176.870 0.101 0.000 1.092 4020 L CA 1.181 56.126 54.840 0.175 0.000 0.759 4020 L CB -0.487 41.669 42.059 0.161 0.000 0.903 4020 L HN 0.279 nan 8.230 nan 0.000 0.435 4021 K N 0.079 120.505 120.400 0.042 0.000 2.057 4021 K HA -0.114 4.206 4.320 0.000 0.000 0.206 4021 K C 1.972 178.538 176.600 -0.057 0.000 1.050 4021 K CA 1.064 57.346 56.287 -0.008 0.000 0.935 4021 K CB 0.160 32.647 32.500 -0.021 0.000 0.715 4021 K HN 0.075 nan 8.250 nan 0.000 0.439 4022 V N 0.265 120.171 119.914 -0.013 0.000 2.488 4022 V HA -0.082 4.038 4.120 0.000 0.000 0.246 4022 V C 2.298 178.392 176.094 -0.001 0.000 1.046 4022 V CA 1.860 64.169 62.300 0.015 0.000 1.053 4022 V CB -0.423 31.460 31.823 0.100 0.000 0.679 4022 V HN 0.548 nan 8.190 nan 0.000 0.458 4023 G N -0.445 108.309 108.800 -0.076 0.000 2.442 4023 G HA2 -0.303 3.657 3.960 0.000 0.000 0.219 4023 G HA3 -0.303 3.657 3.960 0.000 0.000 0.219 4023 G C 1.496 175.763 174.900 -1.055 0.000 1.141 4023 G CA 1.042 45.847 45.100 -0.492 0.000 0.763 4023 G HN 0.567 nan 8.290 nan 0.000 0.554 4024 E N 0.040 119.647 120.200 -0.990 0.000 2.051 4024 E HA -0.179 4.171 4.350 0.000 0.000 0.192 4024 E C 2.324 178.669 176.600 -0.424 0.000 0.991 4024 E CA 1.364 57.286 56.400 -0.796 0.000 0.799 4024 E CB -0.100 29.443 29.700 -0.262 0.000 0.748 4024 E HN 0.393 nan 8.360 nan 0.000 0.449 4025 E N 0.788 120.824 120.200 -0.274 0.000 2.072 4025 E HA -0.145 4.205 4.350 0.000 0.000 0.191 4025 E C 1.931 178.399 176.600 -0.221 0.000 0.985 4025 E CA 1.232 57.521 56.400 -0.184 0.000 0.801 4025 E CB -0.276 29.356 29.700 -0.114 0.000 0.750 4025 E HN 0.392 nan 8.360 nan 0.000 0.452 4026 I N 0.255 120.684 120.570 -0.235 0.000 2.286 4026 I HA -0.246 3.924 4.170 0.000 0.000 0.248 4026 I C 2.253 178.124 176.117 -0.410 0.000 1.115 4026 I CA 1.126 62.259 61.300 -0.279 0.000 1.392 4026 I CB -0.297 37.659 38.000 -0.073 0.000 1.065 4026 I HN 0.096 nan 8.210 nan 0.000 0.418 4027 K N 1.614 121.789 120.400 -0.374 0.000 2.026 4027 K HA -0.206 4.114 4.320 0.000 0.000 0.208 4027 K C 2.203 178.662 176.600 -0.236 0.000 1.048 4027 K CA 1.575 57.692 56.287 -0.282 0.000 0.929 4027 K CB -0.369 31.966 32.500 -0.274 0.000 0.713 4027 K HN 0.074 nan 8.250 nan 0.000 0.439 4028 R N -0.223 120.144 120.500 -0.222 0.000 2.083 4028 R HA -0.099 4.241 4.340 0.000 0.000 0.237 4028 R C 1.897 178.086 176.300 -0.185 0.000 1.137 4028 R CA 1.475 57.478 56.100 -0.162 0.000 0.951 4028 R CB -0.255 29.968 30.300 -0.129 0.000 0.851 4028 R HN 0.167 nan 8.270 nan 0.000 0.434 4029 L N 0.526 121.599 121.223 -0.250 0.000 2.131 4029 L HA -0.115 4.225 4.340 0.000 0.000 0.210 4029 L C 2.515 179.209 176.870 -0.293 0.000 1.092 4029 L CA 1.679 56.407 54.840 -0.187 0.000 0.759 4029 L CB -1.484 40.443 42.059 -0.220 0.000 0.903 4029 L HN 0.285 nan 8.230 nan 0.000 0.435 4030 S N -0.523 114.825 115.700 -0.587 0.000 2.370 4030 S HA -0.175 4.295 4.470 0.000 0.000 0.226 4030 S C 1.801 176.387 174.600 -0.023 0.000 1.033 4030 S CA 1.166 59.179 58.200 -0.312 0.000 1.011 4030 S CB 0.064 63.119 63.200 -0.241 0.000 0.852 4030 S HN 0.434 nan 8.310 nan 0.000 0.457 4031 E N 1.034 121.188 120.200 -0.076 0.000 2.072 4031 E HA -0.118 4.232 4.350 0.000 0.000 0.191 4031 E C 2.128 178.691 176.600 -0.061 0.000 0.985 4031 E CA 0.910 57.285 56.400 -0.042 0.000 0.801 4031 E CB -0.315 29.350 29.700 -0.059 0.000 0.750 4031 E HN 0.628 nan 8.360 nan 0.000 0.452 4032 K N 0.148 120.465 120.400 -0.138 0.000 2.062 4032 K HA -0.047 4.273 4.320 0.000 0.000 0.205 4032 K C 0.368 176.764 176.600 -0.339 0.000 1.051 4032 K CA 0.669 56.771 56.287 -0.309 0.000 0.941 4032 K CB 0.058 32.239 32.500 -0.532 0.000 0.719 4032 K HN -0.047 nan 8.250 nan 0.000 0.440 4033 F N 1.990 122.012 119.950 0.121 0.000 2.387 4033 F HA 0.250 4.777 4.527 0.000 0.000 0.332 4033 F C 0.721 176.650 175.800 0.214 0.000 1.174 4033 F CA -0.821 57.293 58.000 0.191 0.000 1.257 4033 F CB 1.080 40.265 39.000 0.309 0.000 1.569 4033 F HN -0.184 nan 8.300 nan 0.000 0.554 4034 K N 0.350 120.896 120.400 0.243 0.000 2.360 4034 K HA -0.181 4.139 4.320 0.000 0.000 0.201 4034 K C 1.687 178.405 176.600 0.197 0.000 1.046 4034 K CA 0.787 57.190 56.287 0.193 0.000 0.945 4034 K CB 0.083 32.650 32.500 0.112 0.000 0.750 4034 K HN 0.371 nan 8.250 nan 0.000 0.464 4035 E N 0.693 121.022 120.200 0.216 0.000 2.502 4035 E HA 0.004 4.354 4.350 0.000 0.000 0.194 4035 E C -0.434 176.263 176.600 0.162 0.000 1.062 4035 E CA 0.003 56.504 56.400 0.169 0.000 0.867 4035 E CB 0.276 30.067 29.700 0.152 0.000 0.888 4035 E HN -0.151 nan 8.360 nan 0.000 0.510 4036 V N 0.924 120.955 119.914 0.196 0.000 2.667 4036 V HA 0.303 4.423 4.120 0.000 0.000 0.308 4036 V C -0.116 176.008 176.094 0.050 0.000 1.048 4036 V CA -0.909 61.426 62.300 0.058 0.000 0.928 4036 V CB 1.866 33.605 31.823 -0.139 0.000 1.004 4036 V HN 0.025 nan 8.190 nan 0.000 0.444 4037 E N 2.878 123.040 120.200 -0.064 0.000 2.055 4037 E HA 0.381 4.731 4.350 0.000 0.000 0.274 4037 E C -1.533 174.999 176.600 -0.113 0.000 0.949 4037 E CA -0.432 55.969 56.400 0.002 0.000 0.775 4037 E CB 0.660 30.363 29.700 0.006 0.000 1.097 4037 E HN 0.501 nan 8.360 nan 0.000 0.404 4038 F N 2.847 122.821 119.950 0.041 0.000 2.410 4038 F HA 0.255 4.782 4.527 0.000 0.000 0.348 4038 F C 0.153 175.966 175.800 0.021 0.000 1.106 4038 F CA -0.496 57.518 58.000 0.023 0.000 1.163 4038 F CB 1.288 40.317 39.000 0.048 0.000 1.129 4038 F HN 0.105 nan 8.300 nan 0.000 0.516 4039 V N 4.833 124.828 119.914 0.135 0.000 2.483 4039 V HA 0.239 4.359 4.120 0.000 0.000 0.297 4039 V C -0.701 175.455 176.094 0.103 0.000 1.027 4039 V CA -1.060 61.298 62.300 0.097 0.000 0.855 4039 V CB 1.598 33.414 31.823 -0.012 0.000 0.995 4039 V HN 0.540 nan 8.190 nan 0.000 0.424 4040 F N 5.870 125.834 119.950 0.022 0.000 2.445 4040 F HA 0.504 5.031 4.527 0.000 0.000 0.359 4040 F C 0.287 176.076 175.800 -0.019 0.000 1.101 4040 F CA 0.184 58.182 58.000 -0.002 0.000 1.177 4040 F CB 0.473 39.482 39.000 0.015 0.000 1.110 4040 F HN 0.380 nan 8.300 nan 0.000 0.522 4041 K N 4.716 124.795 120.400 -0.535 0.000 2.259 4041 K HA 0.604 4.924 4.320 0.000 0.000 0.252 4041 K C -1.624 174.760 176.600 -0.359 0.000 0.936 4041 K CA -0.460 55.640 56.287 -0.310 0.000 0.810 4041 K CB 1.851 34.161 32.500 -0.315 0.000 1.143 4041 K HN 0.669 nan 8.250 nan 0.000 0.427 4042 S N 1.309 116.985 115.700 -0.039 0.000 2.583 4042 S HA 0.250 4.720 4.470 0.000 0.000 0.294 4042 S C -1.679 173.009 174.600 0.147 0.000 1.121 4042 S CA -0.549 57.684 58.200 0.055 0.000 0.910 4042 S CB 0.932 64.228 63.200 0.160 0.000 1.102 4042 S HN 0.526 nan 8.310 nan 0.000 0.451 4043 S N 3.732 119.506 115.700 0.124 0.000 2.523 4043 S HA 0.313 4.783 4.470 0.000 0.000 0.275 4043 S C 0.927 175.601 174.600 0.124 0.000 1.281 4043 S CA -0.502 57.738 58.200 0.068 0.000 1.050 4043 S CB 0.135 63.346 63.200 0.018 0.000 0.937 4043 S HN 0.702 nan 8.310 nan 0.000 0.492 4044 F N 0.559 120.616 119.950 0.178 0.000 2.710 4044 F HA 0.417 4.944 4.527 0.000 0.000 0.298 4044 F C 0.373 176.248 175.800 0.125 0.000 1.137 4044 F CA -0.315 57.794 58.000 0.181 0.000 1.444 4044 F CB -0.006 39.093 39.000 0.164 0.000 1.111 4044 F HN 0.448 nan 8.300 nan 0.000 0.580 4045 D N 0.337 120.476 120.400 -0.436 0.000 2.931 4045 D HA 0.227 4.867 4.640 0.000 0.000 0.215 4045 D C -1.495 174.575 176.300 -0.382 0.000 1.297 4045 D CA -0.612 53.174 54.000 -0.356 0.000 0.892 4045 D CB 1.263 41.844 40.800 -0.364 0.000 1.642 4045 D HN -0.164 nan 8.370 nan 0.000 0.560 4046 K N 2.968 123.212 120.400 -0.260 0.000 2.231 4046 K HA 0.522 4.842 4.320 0.000 0.000 0.255 4046 K C 0.326 176.778 176.600 -0.247 0.000 1.108 4046 K CA -0.369 55.810 56.287 -0.180 0.000 0.997 4046 K CB 0.965 33.436 32.500 -0.049 0.000 1.549 4046 K HN 0.447 nan 8.250 nan 0.000 0.419 4047 A N 2.615 125.185 122.820 -0.418 0.000 2.238 4047 A HA -0.064 4.256 4.320 0.000 0.000 0.208 4047 A C 0.951 178.461 177.584 -0.124 0.000 1.177 4047 A CA 0.484 52.310 52.037 -0.351 0.000 0.804 4047 A CB -0.584 18.026 19.000 -0.649 0.000 0.823 4047 A HN 0.804 nan 8.150 nan 0.000 0.482 4048 N N -1.417 117.259 118.700 -0.039 0.000 2.365 4048 N HA 0.128 4.868 4.740 0.000 0.000 0.257 4048 N C -0.275 175.298 175.510 0.104 0.000 1.287 4048 N CA -0.752 52.353 53.050 0.091 0.000 0.882 4048 N CB 0.495 39.127 38.487 0.242 0.000 1.250 4048 N HN -0.069 nan 8.380 nan 0.000 0.507 4049 R N 0.589 121.115 120.500 0.043 0.000 2.756 4049 R HA 0.079 4.419 4.340 0.000 0.000 0.264 4049 R C 0.944 177.284 176.300 0.067 0.000 1.026 4049 R CA 0.069 56.205 56.100 0.058 0.000 1.121 4049 R CB 0.397 30.718 30.300 0.035 0.000 0.999 4049 R HN 0.206 nan 8.270 nan 0.000 0.449 4050 S N 0.069 115.815 115.700 0.076 0.000 2.406 4050 S HA -0.078 4.392 4.470 0.000 0.000 0.228 4050 S C 1.018 175.648 174.600 0.050 0.000 1.020 4050 S CA 0.888 59.127 58.200 0.064 0.000 0.965 4050 S CB 0.091 63.331 63.200 0.067 0.000 0.798 4050 S HN 0.622 nan 8.310 nan 0.000 0.488 4051 S N -0.234 115.501 115.700 0.060 0.000 2.537 4051 S HA 0.465 4.935 4.470 0.000 0.000 0.301 4051 S C 0.534 175.157 174.600 0.039 0.000 1.092 4051 S CA -0.734 57.510 58.200 0.073 0.000 1.048 4051 S CB 1.145 64.424 63.200 0.131 0.000 1.053 4051 S HN 0.124 nan 8.310 nan 0.000 0.501 4052 I N 3.532 124.093 120.570 -0.015 0.000 2.756 4052 I HA 0.031 4.201 4.170 0.000 0.000 0.262 4052 I C 1.341 177.361 176.117 -0.162 0.000 1.225 4052 I CA 1.700 62.932 61.300 -0.113 0.000 1.472 4052 I CB -0.298 37.592 38.000 -0.184 0.000 1.094 4052 I HN 0.827 nan 8.210 nan 0.000 0.454 4053 H N -1.147 117.928 119.070 0.008 0.000 2.512 4053 H HA 0.238 4.795 4.556 0.000 0.000 0.279 4053 H C 1.336 176.683 175.328 0.031 0.000 0.999 4053 H CA 0.458 56.516 56.048 0.017 0.000 1.283 4053 H CB -0.064 29.710 29.762 0.019 0.000 1.421 4053 H HN 0.190 nan 8.280 nan 0.000 0.554 4054 S N 0.511 116.294 115.700 0.138 0.000 2.584 4054 S HA 0.020 4.490 4.470 0.000 0.000 0.270 4054 S C -0.078 174.591 174.600 0.115 0.000 1.346 4054 S CA -0.628 57.648 58.200 0.126 0.000 1.018 4054 S CB 0.403 63.665 63.200 0.104 0.000 0.899 4054 S HN 0.238 nan 8.310 nan 0.000 0.542 4055 F N 1.511 121.462 119.950 0.003 0.000 2.529 4055 F HA 0.203 4.730 4.527 0.000 0.000 0.365 4055 F C 1.316 177.091 175.800 -0.042 0.000 1.102 4055 F CA 0.287 58.271 58.000 -0.026 0.000 1.271 4055 F CB 0.454 39.442 39.000 -0.021 0.000 1.120 4055 F HN 0.541 nan 8.300 nan 0.000 0.579 4056 R N 2.758 122.728 120.500 -0.884 0.000 2.243 4056 R HA 0.460 4.800 4.340 0.000 0.000 0.193 4056 R C 0.355 176.128 176.300 -0.878 0.000 0.933 4056 R CA 0.126 55.843 56.100 -0.638 0.000 1.105 4056 R CB 0.555 30.625 30.300 -0.384 0.000 1.169 4056 R HN 0.906 nan 8.270 nan 0.000 0.599 4057 G N -0.613 107.360 108.800 -1.379 0.000 2.362 4057 G HA2 -0.059 3.901 3.960 0.000 0.000 0.288 4057 G HA3 -0.059 3.901 3.960 0.000 0.000 0.288 4057 G C -1.188 173.319 174.900 -0.656 0.000 1.305 4057 G CA -0.858 43.722 45.100 -0.867 0.000 0.910 4057 G HN 0.324 nan 8.290 nan 0.000 0.518 4058 H N 0.089 119.159 119.070 0.000 0.000 2.505 4058 H HA 0.522 5.078 4.556 0.000 0.000 0.286 4058 H C 1.075 176.448 175.328 0.075 0.000 1.072 4058 H CA 0.835 56.854 56.048 -0.050 0.000 1.141 4058 H CB 0.715 30.274 29.762 -0.339 0.000 1.550 4058 H HN 1.764 nan 8.280 nan 0.000 0.547 4059 G N 0.319 109.256 108.800 0.228 0.000 2.650 4059 G HA2 -0.215 3.745 3.960 0.000 0.000 0.686 4059 G HA3 -0.215 3.745 3.960 0.000 0.000 0.686 4059 G C 0.188 175.263 174.900 0.293 0.000 1.205 4059 G CA -0.360 44.898 45.100 0.263 0.000 0.781 4059 G HN 0.188 nan 8.290 nan 0.000 0.648 4060 L N 0.853 122.160 121.223 0.141 0.000 2.012 4060 L HA 0.009 4.349 4.340 0.000 0.000 0.210 4060 L C 2.543 179.321 176.870 -0.154 0.000 1.073 4060 L CA 3.198 57.821 54.840 -0.361 0.000 0.748 4060 L CB -0.910 40.867 42.059 -0.470 0.000 0.891 4060 L HN 0.848 nan 8.230 nan 0.000 0.431 4061 E N -1.616 118.595 120.200 0.017 0.000 2.033 4061 E HA -0.324 4.026 4.350 0.000 0.000 0.199 4061 E C 2.152 178.805 176.600 0.088 0.000 1.011 4061 E CA 1.986 58.415 56.400 0.048 0.000 0.815 4061 E CB -0.542 29.211 29.700 0.089 0.000 0.755 4061 E HN 0.618 nan 8.360 nan 0.000 0.451 4062 Y N 1.090 121.423 120.300 0.056 0.000 2.165 4062 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 4062 Y C 2.257 178.217 175.900 0.099 0.000 1.155 4062 Y CA 1.880 60.030 58.100 0.083 0.000 1.164 4062 Y CB -0.650 37.890 38.460 0.134 0.000 0.978 4062 Y HN 0.027 nan 8.280 nan 0.000 0.513 4063 G N -0.526 108.409 108.800 0.226 0.000 2.433 4063 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 4063 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 4063 G C 1.734 176.659 174.900 0.043 0.000 1.186 4063 G CA 1.464 46.682 45.100 0.196 0.000 0.779 4063 G HN 0.356 nan 8.290 nan 0.000 0.543 4064 V N 0.879 120.771 119.914 -0.037 0.000 2.332 4064 V HA -0.206 3.914 4.120 0.000 0.000 0.248 4064 V C 2.699 178.760 176.094 -0.056 0.000 1.055 4064 V CA 2.383 64.653 62.300 -0.051 0.000 1.038 4064 V CB -0.433 31.339 31.823 -0.086 0.000 0.651 4064 V HN 0.443 nan 8.190 nan 0.000 0.450 4065 K N -0.007 120.337 120.400 -0.094 0.000 2.026 4065 K HA -0.175 4.145 4.320 0.000 0.000 0.208 4065 K C 2.229 178.730 176.600 -0.166 0.000 1.048 4065 K CA 1.549 57.760 56.287 -0.128 0.000 0.929 4065 K CB -0.340 32.067 32.500 -0.155 0.000 0.713 4065 K HN 0.431 nan 8.250 nan 0.000 0.439 4066 A N 1.280 123.956 122.820 -0.241 0.000 1.877 4066 A HA -0.135 4.185 4.320 0.000 0.000 0.216 4066 A C 2.119 179.650 177.584 -0.089 0.000 1.186 4066 A CA 1.369 53.284 52.037 -0.204 0.000 0.620 4066 A CB -0.700 18.167 19.000 -0.221 0.000 0.822 4066 A HN 0.321 nan 8.150 nan 0.000 0.443 4067 L N -1.167 120.042 121.223 -0.024 0.000 2.131 4067 L HA -0.179 4.161 4.340 0.000 0.000 0.210 4067 L C 2.774 179.622 176.870 -0.038 0.000 1.092 4067 L CA 1.701 56.547 54.840 0.010 0.000 0.759 4067 L CB -0.435 41.680 42.059 0.094 0.000 0.903 4067 L HN 0.460 nan 8.230 nan 0.000 0.435 4068 R N 0.609 121.081 120.500 -0.047 0.000 2.092 4068 R HA -0.212 4.128 4.340 0.000 0.000 0.231 4068 R C 2.326 178.580 176.300 -0.077 0.000 1.119 4068 R CA 1.414 57.484 56.100 -0.051 0.000 0.970 4068 R CB 0.021 30.292 30.300 -0.049 0.000 0.864 4068 R HN 0.038 nan 8.270 nan 0.000 0.440 4069 K N 0.042 120.382 120.400 -0.099 0.000 2.057 4069 K HA -0.053 4.267 4.320 0.000 0.000 0.206 4069 K C 1.723 178.236 176.600 -0.145 0.000 1.050 4069 K CA 1.517 57.730 56.287 -0.123 0.000 0.935 4069 K CB -0.289 32.136 32.500 -0.124 0.000 0.715 4069 K HN 0.055 nan 8.250 nan 0.000 0.439 4070 V N 1.257 121.089 119.914 -0.136 0.000 2.332 4070 V HA -0.248 3.872 4.120 0.000 0.000 0.248 4070 V C 2.461 178.509 176.094 -0.076 0.000 1.055 4070 V CA 2.204 64.425 62.300 -0.132 0.000 1.038 4070 V CB -0.503 31.061 31.823 -0.433 0.000 0.651 4070 V HN 0.434 nan 8.190 nan 0.000 0.450 4071 K N 0.002 120.353 120.400 -0.082 0.000 2.057 4071 K HA -0.213 4.107 4.320 0.000 0.000 0.207 4071 K C 2.114 178.688 176.600 -0.043 0.000 1.049 4071 K CA 1.890 58.157 56.287 -0.033 0.000 0.931 4071 K CB -0.084 32.407 32.500 -0.016 0.000 0.714 4071 K HN 0.611 nan 8.250 nan 0.000 0.440 4072 E N -0.025 120.126 120.200 -0.081 0.000 2.112 4072 E HA -0.171 4.179 4.350 0.000 0.000 0.190 4072 E C 1.894 178.399 176.600 -0.159 0.000 0.979 4072 E CA 0.925 57.267 56.400 -0.097 0.000 0.814 4072 E CB 0.075 29.717 29.700 -0.096 0.000 0.762 4072 E HN 0.389 nan 8.360 nan 0.000 0.460 4073 E N -0.384 119.653 120.200 -0.272 0.000 2.216 4073 E HA -0.096 4.254 4.350 0.000 0.000 0.192 4073 E C 0.679 176.881 176.600 -0.663 0.000 0.988 4073 E CA 0.695 56.785 56.400 -0.518 0.000 0.834 4073 E CB 0.252 29.501 29.700 -0.751 0.000 0.772 4073 E HN 0.167 nan 8.360 nan 0.000 0.479 4074 F N -1.256 118.638 119.950 -0.094 0.000 2.746 4074 F HA 0.354 4.881 4.527 0.000 0.000 0.320 4074 F C 1.182 176.947 175.800 -0.059 0.000 1.097 4074 F CA 0.313 58.262 58.000 -0.084 0.000 1.195 4074 F CB 1.272 40.202 39.000 -0.117 0.000 1.056 4074 F HN 0.051 nan 8.300 nan 0.000 0.562 4075 G N 1.878 110.726 108.800 0.080 0.000 2.249 4075 G HA2 -0.301 3.659 3.960 0.000 0.000 0.273 4075 G HA3 -0.301 3.659 3.960 0.000 0.000 0.273 4075 G C -0.064 174.885 174.900 0.082 0.000 1.036 4075 G CA 0.059 45.195 45.100 0.060 0.000 0.824 4075 G HN 0.295 nan 8.290 nan 0.000 0.504 4076 L N -0.491 120.787 121.223 0.092 0.000 2.325 4076 L HA 0.467 4.807 4.340 0.000 0.000 0.279 4076 L C 1.075 178.007 176.870 0.104 0.000 1.054 4076 L CA -0.967 53.937 54.840 0.107 0.000 0.804 4076 L CB 1.193 43.320 42.059 0.113 0.000 1.200 4076 L HN 0.035 nan 8.230 nan 0.000 0.436 4077 K N 2.353 122.826 120.400 0.122 0.000 2.276 4077 K HA 0.389 4.709 4.320 0.000 0.000 0.259 4077 K C -0.670 176.014 176.600 0.140 0.000 1.001 4077 K CA -0.286 56.066 56.287 0.109 0.000 0.927 4077 K CB 0.786 33.344 32.500 0.098 0.000 0.969 4077 K HN 0.298 nan 8.250 nan 0.000 0.490 4078 I N 0.839 121.482 120.570 0.121 0.000 2.689 4078 I HA 0.279 4.449 4.170 0.000 0.000 0.299 4078 I C -0.003 176.184 176.117 0.116 0.000 1.059 4078 I CA -0.406 60.986 61.300 0.153 0.000 1.055 4078 I CB 1.877 39.959 38.000 0.135 0.000 1.243 4078 I HN 0.570 nan 8.210 nan 0.000 0.425 4079 T N 2.968 117.595 114.554 0.122 0.000 2.956 4079 T HA 0.645 4.995 4.350 0.000 0.000 0.312 4079 T C -0.991 173.771 174.700 0.104 0.000 1.151 4079 T CA -0.208 61.942 62.100 0.084 0.000 1.024 4079 T CB 1.641 70.532 68.868 0.038 0.000 1.140 4079 T HN 0.854 nan 8.240 nan 0.000 0.473 4080 T N 2.282 116.898 114.554 0.103 0.000 2.802 4080 T HA 0.558 4.908 4.350 0.000 0.000 0.311 4080 T C -2.037 172.698 174.700 0.058 0.000 1.405 4080 T CA -0.706 61.466 62.100 0.121 0.000 1.016 4080 T CB 1.489 70.499 68.868 0.236 0.000 1.352 4080 T HN 0.791 nan 8.240 nan 0.000 0.498 4081 D N 2.295 122.679 120.400 -0.027 0.000 2.217 4081 D HA 0.564 5.204 4.640 0.000 0.000 0.248 4081 D C 0.242 176.325 176.300 -0.362 0.000 1.008 4081 D CA -0.680 53.206 54.000 -0.190 0.000 0.914 4081 D CB 1.072 41.723 40.800 -0.248 0.000 1.182 4081 D HN 0.789 nan 8.370 nan 0.000 0.451 4082 I N -2.655 117.649 120.570 -0.443 0.000 2.797 4082 I HA 0.508 4.678 4.170 0.000 0.000 0.307 4082 I C -0.484 175.164 176.117 -0.782 0.000 1.033 4082 I CA -0.982 60.051 61.300 -0.445 0.000 1.071 4082 I CB 2.006 39.904 38.000 -0.170 0.000 1.255 4082 I HN 0.311 nan 8.210 nan 0.000 0.445 4083 H N 0.423 119.443 119.070 -0.084 0.000 3.440 4083 H HA 0.460 5.016 4.556 0.000 0.000 0.259 4083 H C -0.626 174.677 175.328 -0.041 0.000 1.120 4083 H CA -0.222 55.791 56.048 -0.059 0.000 1.191 4083 H CB 0.793 30.522 29.762 -0.054 0.000 1.537 4083 H HN 0.599 nan 8.280 nan 0.000 0.547 4084 E N -0.466 119.709 120.200 -0.041 0.000 2.366 4084 E HA 0.277 4.627 4.350 0.000 0.000 0.278 4084 E C 0.065 176.576 176.600 -0.148 0.000 0.923 4084 E CA -0.315 56.067 56.400 -0.031 0.000 0.761 4084 E CB 2.451 32.215 29.700 0.106 0.000 1.231 4084 E HN -0.043 nan 8.360 nan 0.000 0.443 4085 S N 1.514 117.216 115.700 0.003 0.000 2.381 4085 S HA -0.193 4.277 4.470 0.000 0.000 0.230 4085 S C 1.550 176.165 174.600 0.025 0.000 1.052 4085 S CA 1.980 60.196 58.200 0.026 0.000 1.068 4085 S CB -0.287 62.971 63.200 0.097 0.000 0.918 4085 S HN 0.752 nan 8.310 nan 0.000 0.448 4086 W N 1.828 123.162 121.300 0.056 0.000 2.468 4086 W HA -0.088 4.572 4.660 0.000 0.000 0.262 4086 W C 1.186 177.734 176.519 0.050 0.000 1.241 4086 W CA 0.734 58.107 57.345 0.047 0.000 1.232 4086 W CB -0.750 28.736 29.460 0.044 0.000 1.124 4086 W HN 0.428 nan 8.180 nan 0.000 0.597 4087 Q N 0.863 120.235 119.800 -0.713 0.000 2.269 4087 Q HA 0.017 4.357 4.340 0.000 0.000 0.201 4087 Q C 2.729 178.580 176.000 -0.248 0.000 0.946 4087 Q CA 1.186 56.568 55.803 -0.701 0.000 0.877 4087 Q CB -0.303 27.979 28.738 -0.760 0.000 0.963 4087 Q HN 0.289 nan 8.270 nan 0.000 0.472 4088 A N 1.931 124.664 122.820 -0.144 0.000 1.859 4088 A HA -0.320 4.000 4.320 0.000 0.000 0.217 4088 A C 1.968 179.537 177.584 -0.025 0.000 1.198 4088 A CA 1.915 53.916 52.037 -0.060 0.000 0.629 4088 A CB -0.654 18.329 19.000 -0.028 0.000 0.830 4088 A HN 0.440 nan 8.150 nan 0.000 0.446 4089 E N -0.465 119.738 120.200 0.005 0.000 2.012 4089 E HA -0.176 4.174 4.350 0.000 0.000 0.197 4089 E C -0.476 176.132 176.600 0.015 0.000 1.007 4089 E CA 1.641 58.056 56.400 0.025 0.000 0.816 4089 E CB -0.669 29.064 29.700 0.055 0.000 0.762 4089 E HN 0.498 nan 8.360 nan 0.000 0.451 4090 P HA -0.131 nan 4.420 nan 0.000 0.218 4090 P C 1.582 178.856 177.300 -0.044 0.000 1.148 4090 P CA 1.058 64.159 63.100 0.001 0.000 0.822 4090 P CB 0.017 31.736 31.700 0.032 0.000 0.784 4091 V N 0.774 120.646 119.914 -0.070 0.000 2.453 4091 V HA -0.132 3.988 4.120 0.000 0.000 0.247 4091 V C 2.785 178.874 176.094 -0.009 0.000 1.048 4091 V CA 1.830 64.096 62.300 -0.058 0.000 1.049 4091 V CB -1.582 30.221 31.823 -0.033 0.000 0.672 4091 V HN 0.089 nan 8.190 nan 0.000 0.457 4092 A N -0.402 122.417 122.820 -0.002 0.000 2.131 4092 A HA -0.197 4.123 4.320 0.000 0.000 0.220 4092 A C 2.054 179.646 177.584 0.013 0.000 1.158 4092 A CA 1.359 53.403 52.037 0.012 0.000 0.665 4092 A CB -0.360 18.647 19.000 0.013 0.000 0.795 4092 A HN 0.558 nan 8.150 nan 0.000 0.460 4093 E N -0.532 119.672 120.200 0.006 0.000 2.265 4093 E HA -0.089 4.261 4.350 0.000 0.000 0.196 4093 E C 1.472 178.077 176.600 0.008 0.000 0.996 4093 E CA 1.412 57.816 56.400 0.005 0.000 0.832 4093 E CB -0.042 29.657 29.700 -0.001 0.000 0.756 4093 E HN 0.514 nan 8.360 nan 0.000 0.491 4094 V N -0.387 119.534 119.914 0.012 0.000 3.350 4094 V HA 0.213 4.333 4.120 0.000 0.000 0.246 4094 V C 0.726 176.844 176.094 0.041 0.000 1.363 4094 V CA 0.399 62.711 62.300 0.021 0.000 1.162 4094 V CB 0.462 32.294 31.823 0.015 0.000 0.947 4094 V HN 0.067 nan 8.190 nan 0.000 0.454 4095 A N 0.652 123.500 122.820 0.047 0.000 2.409 4095 A HA 0.260 4.580 4.320 0.000 0.000 0.267 4095 A C 0.615 178.233 177.584 0.056 0.000 1.127 4095 A CA 0.189 52.264 52.037 0.063 0.000 0.795 4095 A CB 0.003 19.044 19.000 0.069 0.000 1.061 4095 A HN 0.470 nan 8.150 nan 0.000 0.502 4096 D N 1.182 121.621 120.400 0.064 0.000 2.213 4096 D HA 0.128 4.768 4.640 0.000 0.000 0.205 4096 D C 0.038 176.381 176.300 0.072 0.000 0.961 4096 D CA 1.070 55.108 54.000 0.064 0.000 0.853 4096 D CB 0.123 40.964 40.800 0.068 0.000 0.967 4096 D HN 0.590 nan 8.370 nan 0.000 0.496 4097 I N 1.351 121.962 120.570 0.068 0.000 2.447 4097 I HA 0.286 4.456 4.170 0.000 0.000 0.287 4097 I C -0.746 175.405 176.117 0.057 0.000 1.023 4097 I CA -0.675 60.668 61.300 0.072 0.000 1.083 4097 I CB 2.521 40.546 38.000 0.042 0.000 1.245 4097 I HN -0.207 nan 8.210 nan 0.000 0.434 4098 I N 5.646 126.248 120.570 0.054 0.000 2.325 4098 I HA 0.211 4.381 4.170 0.000 0.000 0.291 4098 I C 0.164 176.288 176.117 0.012 0.000 1.019 4098 I CA -0.277 61.041 61.300 0.030 0.000 1.302 4098 I CB 1.319 39.330 38.000 0.019 0.000 1.401 4098 I HN 0.606 nan 8.210 nan 0.000 0.485 4099 Q N 6.491 126.283 119.800 -0.013 0.000 2.256 4099 Q HA 0.389 4.729 4.340 0.000 0.000 0.254 4099 Q C -1.088 174.850 176.000 -0.102 0.000 0.916 4099 Q CA -0.679 55.096 55.803 -0.048 0.000 0.932 4099 Q CB 1.295 30.008 28.738 -0.041 0.000 1.207 4099 Q HN 0.474 nan 8.270 nan 0.000 0.426 4100 I N 6.738 127.248 120.570 -0.100 0.000 2.330 4100 I HA 0.337 4.507 4.170 0.000 0.000 0.289 4100 I C -2.191 173.838 176.117 -0.147 0.000 1.001 4100 I CA -2.712 58.520 61.300 -0.113 0.000 1.193 4100 I CB 0.840 38.801 38.000 -0.065 0.000 1.345 4100 I HN 0.529 nan 8.210 nan 0.000 0.461 4101 P HA 0.048 nan 4.420 nan 0.000 0.267 4101 P C 0.677 177.876 177.300 -0.169 0.000 1.200 4101 P CA 0.104 63.097 63.100 -0.179 0.000 0.772 4101 P CB 0.868 32.513 31.700 -0.093 0.000 0.855 4102 A N 2.716 125.357 122.820 -0.298 0.000 1.917 4102 A HA -0.225 4.095 4.320 0.000 0.000 0.219 4102 A C 1.621 179.164 177.584 -0.068 0.000 1.182 4102 A CA 1.795 53.654 52.037 -0.298 0.000 0.633 4102 A CB -1.592 17.131 19.000 -0.462 0.000 0.819 4102 A HN 0.511 nan 8.150 nan 0.000 0.448 4103 F N -0.414 119.561 119.950 0.041 0.000 2.451 4103 F HA 0.066 4.593 4.527 0.000 0.000 0.299 4103 F C 1.543 177.462 175.800 0.198 0.000 1.101 4103 F CA 0.403 58.525 58.000 0.204 0.000 1.436 4103 F CB -0.462 38.617 39.000 0.133 0.000 1.074 4103 F HN 0.094 nan 8.300 nan 0.000 0.553 4104 L N -0.482 120.896 121.223 0.260 0.000 2.769 4104 L HA 0.102 4.442 4.340 0.000 0.000 0.240 4104 L C 1.857 178.797 176.870 0.117 0.000 1.163 4104 L CA -0.090 54.851 54.840 0.168 0.000 0.962 4104 L CB -0.687 41.432 42.059 0.101 0.000 1.258 4104 L HN 0.235 nan 8.230 nan 0.000 0.513 4105 C N -1.443 117.931 119.300 0.123 0.000 2.430 4105 C HA 0.012 4.472 4.460 0.000 0.000 0.288 4105 C C 2.262 177.306 174.990 0.091 0.000 1.448 4105 C CA -0.064 58.990 59.018 0.059 0.000 1.784 4105 C CB -0.807 26.923 27.740 -0.017 0.000 1.776 4105 C HN 0.454 nan 8.230 nan 0.000 0.547 4106 R N 0.065 120.656 120.500 0.152 0.000 2.362 4106 R HA 0.157 4.497 4.340 0.000 0.000 0.227 4106 R C 0.217 176.554 176.300 0.062 0.000 0.905 4106 R CA 0.157 56.323 56.100 0.110 0.000 1.067 4106 R CB -0.132 30.251 30.300 0.139 0.000 1.078 4106 R HN 0.595 nan 8.270 nan 0.000 0.516 4107 Q N 1.317 121.155 119.800 0.063 0.000 2.381 4107 Q HA 0.079 4.419 4.340 0.000 0.000 0.243 4107 Q C 0.809 176.830 176.000 0.035 0.000 1.154 4107 Q CA 0.216 56.046 55.803 0.044 0.000 0.899 4107 Q CB 0.798 29.566 28.738 0.051 0.000 1.396 4107 Q HN 0.045 nan 8.270 nan 0.000 0.485 4108 T N 1.592 116.162 114.554 0.027 0.000 2.624 4108 T HA -0.198 4.152 4.350 0.000 0.000 0.268 4108 T C 0.938 175.660 174.700 0.036 0.000 1.041 4108 T CA 1.824 63.939 62.100 0.025 0.000 1.159 4108 T CB 0.046 68.921 68.868 0.012 0.000 0.863 4108 T HN 0.492 nan 8.240 nan 0.000 0.434 4109 D N 0.650 121.073 120.400 0.038 0.000 2.182 4109 D HA -0.044 4.596 4.640 0.000 0.000 0.201 4109 D C 2.012 178.337 176.300 0.041 0.000 0.986 4109 D CA 0.560 54.588 54.000 0.046 0.000 0.847 4109 D CB -0.404 40.427 40.800 0.051 0.000 0.942 4109 D HN 0.191 nan 8.370 nan 0.000 0.467 4110 L N 0.429 121.671 121.223 0.032 0.000 2.072 4110 L HA -0.052 4.288 4.340 0.000 0.000 0.205 4110 L C 2.195 179.071 176.870 0.010 0.000 1.079 4110 L CA 1.176 56.025 54.840 0.014 0.000 0.752 4110 L CB -0.404 41.659 42.059 0.007 0.000 0.906 4110 L HN -0.009 nan 8.230 nan 0.000 0.436 4111 L N -1.391 119.844 121.223 0.020 0.000 2.027 4111 L HA -0.232 4.108 4.340 0.000 0.000 0.206 4111 L C 2.471 179.362 176.870 0.035 0.000 1.074 4111 L CA 1.306 56.160 54.840 0.023 0.000 0.745 4111 L CB -0.588 41.487 42.059 0.028 0.000 0.898 4111 L HN 0.258 nan 8.230 nan 0.000 0.433 4112 L N -0.438 120.814 121.223 0.050 0.000 2.083 4112 L HA -0.201 4.139 4.340 0.000 0.000 0.209 4112 L C 2.857 179.753 176.870 0.044 0.000 1.083 4112 L CA 1.073 55.952 54.840 0.063 0.000 0.752 4112 L CB -0.752 41.359 42.059 0.088 0.000 0.899 4112 L HN 0.259 nan 8.230 nan 0.000 0.433 4113 A N 0.050 122.892 122.820 0.037 0.000 1.902 4113 A HA -0.139 4.181 4.320 0.000 0.000 0.217 4113 A C 2.532 180.126 177.584 0.017 0.000 1.181 4113 A CA 1.703 53.758 52.037 0.029 0.000 0.623 4113 A CB -0.595 18.421 19.000 0.025 0.000 0.818 4113 A HN 0.396 nan 8.150 nan 0.000 0.443 4114 A N -0.208 122.618 122.820 0.010 0.000 1.897 4114 A HA 0.239 4.559 4.320 0.000 0.000 0.215 4114 A C 2.494 180.087 177.584 0.015 0.000 1.181 4114 A CA 1.847 53.888 52.037 0.007 0.000 0.620 4114 A CB -0.992 18.008 19.000 0.001 0.000 0.821 4114 A HN 1.030 nan 8.150 nan 0.000 0.443 4115 A N -0.147 122.685 122.820 0.019 0.000 1.933 4115 A HA -0.175 4.145 4.320 0.000 0.000 0.218 4115 A C 2.116 179.706 177.584 0.009 0.000 1.175 4115 A CA 1.896 53.943 52.037 0.017 0.000 0.628 4115 A CB -0.452 18.562 19.000 0.023 0.000 0.814 4115 A HN 0.506 nan 8.150 nan 0.000 0.444 4116 K N 0.115 120.521 120.400 0.011 0.000 2.280 4116 K HA -0.140 4.180 4.320 0.000 0.000 0.202 4116 K C 1.805 178.409 176.600 0.007 0.000 1.047 4116 K CA 1.750 58.040 56.287 0.006 0.000 0.942 4116 K CB -0.293 32.215 32.500 0.014 0.000 0.739 4116 K HN 0.647 nan 8.250 nan 0.000 0.457 4117 T N -3.395 111.166 114.554 0.011 0.000 3.072 4117 T HA 0.080 4.430 4.350 0.000 0.000 0.266 4117 T C 1.422 176.130 174.700 0.012 0.000 1.127 4117 T CA 0.973 63.080 62.100 0.013 0.000 1.107 4117 T CB -0.079 68.798 68.868 0.015 0.000 0.910 4117 T HN 0.394 nan 8.240 nan 0.000 0.513 4118 G N 1.411 110.217 108.800 0.010 0.000 2.199 4118 G HA2 -0.240 3.720 3.960 0.000 0.000 0.254 4118 G HA3 -0.240 3.720 3.960 0.000 0.000 0.254 4118 G C 0.346 175.257 174.900 0.018 0.000 0.982 4118 G CA -0.033 45.072 45.100 0.010 0.000 0.632 4118 G HN 0.631 nan 8.290 nan 0.000 0.529 4119 R N 0.750 121.265 120.500 0.025 0.000 2.583 4119 R HA 0.721 5.061 4.340 0.000 0.000 0.268 4119 R C 0.860 177.189 176.300 0.048 0.000 1.101 4119 R CA 0.181 56.303 56.100 0.038 0.000 1.180 4119 R CB 0.130 30.454 30.300 0.040 0.000 1.128 4119 R HN 0.694 nan 8.270 nan 0.000 0.568 4120 A N 0.838 123.703 122.820 0.075 0.000 2.386 4120 A HA 0.403 4.723 4.320 0.000 0.000 0.248 4120 A C -0.268 177.386 177.584 0.117 0.000 1.082 4120 A CA -0.340 51.762 52.037 0.108 0.000 0.789 4120 A CB 0.527 19.651 19.000 0.206 0.000 1.025 4120 A HN 0.337 nan 8.150 nan 0.000 0.490 4121 V N 2.391 122.379 119.914 0.124 0.000 2.588 4121 V HA 0.380 4.500 4.120 0.000 0.000 0.304 4121 V C -0.074 176.124 176.094 0.173 0.000 1.042 4121 V CA -0.767 61.597 62.300 0.106 0.000 0.877 4121 V CB 1.719 33.574 31.823 0.053 0.000 0.996 4121 V HN 0.979 nan 8.190 nan 0.000 0.425 4122 N N 3.104 121.883 118.700 0.132 0.000 2.443 4122 N HA 0.584 5.324 4.740 0.000 0.000 0.269 4122 N C -1.487 174.033 175.510 0.017 0.000 0.985 4122 N CA -0.391 52.733 53.050 0.123 0.000 0.921 4122 N CB 1.899 40.411 38.487 0.041 0.000 1.195 4122 N HN 0.447 nan 8.380 nan 0.000 0.492 4123 V N 3.934 123.853 119.914 0.008 0.000 2.370 4123 V HA 0.268 4.388 4.120 0.000 0.000 0.283 4123 V C 0.111 176.139 176.094 -0.109 0.000 1.023 4123 V CA -0.810 61.461 62.300 -0.050 0.000 0.857 4123 V CB 1.198 33.005 31.823 -0.027 0.000 0.985 4123 V HN 0.583 nan 8.190 nan 0.000 0.443 4124 K N 3.971 124.263 120.400 -0.181 0.000 2.383 4124 K HA 0.144 4.464 4.320 0.000 0.000 0.286 4124 K C 0.140 176.594 176.600 -0.244 0.000 1.051 4124 K CA -0.120 56.007 56.287 -0.267 0.000 0.974 4124 K CB 0.592 32.873 32.500 -0.365 0.000 0.968 4124 K HN 0.629 nan 8.250 nan 0.000 0.475 4125 K N 1.778 122.036 120.400 -0.238 0.000 2.436 4125 K HA 0.051 4.371 4.320 0.000 0.000 0.282 4125 K C 0.342 176.721 176.600 -0.369 0.000 1.044 4125 K CA -0.034 56.100 56.287 -0.255 0.000 1.028 4125 K CB 0.362 32.734 32.500 -0.213 0.000 0.919 4125 K HN 0.689 nan 8.250 nan 0.000 0.474 4126 G N 3.318 111.808 108.800 -0.517 0.000 2.391 4126 G HA2 -0.100 3.860 3.960 0.000 0.000 0.234 4126 G HA3 -0.100 3.860 3.960 0.000 0.000 0.234 4126 G C 0.154 174.580 174.900 -0.791 0.000 1.284 4126 G CA -0.404 44.154 45.100 -0.903 0.000 0.873 4126 G HN 0.824 nan 8.290 nan 0.000 0.549 4127 Q N 0.713 120.210 119.800 -0.505 0.000 2.437 4127 Q HA -0.026 4.314 4.340 0.000 0.000 0.210 4127 Q C 1.551 177.475 176.000 -0.127 0.000 0.972 4127 Q CA 1.238 56.919 55.803 -0.203 0.000 0.903 4127 Q CB -0.135 28.620 28.738 0.029 0.000 0.967 4127 Q HN 0.823 nan 8.270 nan 0.000 0.486 4128 F N -2.892 117.071 119.950 0.022 0.000 2.695 4128 F HA 0.357 4.884 4.527 0.000 0.000 0.303 4128 F C 0.188 175.965 175.800 -0.038 0.000 1.091 4128 F CA -0.912 57.090 58.000 0.003 0.000 1.300 4128 F CB 0.048 39.060 39.000 0.020 0.000 1.071 4128 F HN -0.125 nan 8.300 nan 0.000 0.578 4129 L N 2.036 123.076 121.223 -0.306 0.000 2.307 4129 L HA 0.750 5.090 4.340 0.000 0.000 0.282 4129 L C 0.239 176.951 176.870 -0.262 0.000 1.051 4129 L CA -1.178 53.542 54.840 -0.200 0.000 0.804 4129 L CB 0.988 42.856 42.059 -0.318 0.000 1.197 4129 L HN 0.213 nan 8.230 nan 0.000 0.431 4130 A N 6.099 128.722 122.820 -0.328 0.000 2.371 4130 A HA 0.513 4.833 4.320 0.000 0.000 0.257 4130 A C -1.786 175.375 177.584 -0.704 0.000 1.089 4130 A CA -1.021 50.600 52.037 -0.692 0.000 0.794 4130 A CB -0.143 18.236 19.000 -1.034 0.000 1.029 4130 A HN 0.763 nan 8.150 nan 0.000 0.488 4131 P HA -0.171 nan 4.420 nan 0.000 0.216 4131 P C 0.898 178.194 177.300 -0.007 0.000 1.150 4131 P CA 1.987 64.913 63.100 -0.290 0.000 0.843 4131 P CB -0.099 31.491 31.700 -0.183 0.000 0.787 4132 W N -0.807 120.610 121.300 0.195 0.000 2.699 4132 W HA 0.092 4.752 4.660 0.000 0.000 0.249 4132 W C 0.903 177.472 176.519 0.083 0.000 1.280 4132 W CA 0.363 57.869 57.345 0.268 0.000 1.345 4132 W CB -1.610 27.971 29.460 0.201 0.000 1.128 4132 W HN -0.127 nan 8.180 nan 0.000 0.642 4133 D N 0.957 121.349 120.400 -0.013 0.000 2.347 4133 D HA -0.117 4.523 4.640 0.000 0.000 0.215 4133 D C 2.130 178.389 176.300 -0.067 0.000 0.976 4133 D CA 1.895 55.889 54.000 -0.011 0.000 0.884 4133 D CB -0.307 40.464 40.800 -0.049 0.000 0.915 4133 D HN 0.368 nan 8.370 nan 0.000 0.526 4134 T N -1.389 113.142 114.554 -0.039 0.000 3.035 4134 T HA -0.096 4.254 4.350 0.000 0.000 0.268 4134 T C 1.769 176.306 174.700 -0.272 0.000 1.109 4134 T CA 0.642 62.717 62.100 -0.042 0.000 1.119 4134 T CB 0.115 69.066 68.868 0.138 0.000 0.900 4134 T HN 0.061 nan 8.240 nan 0.000 0.503 4135 K N 1.560 121.555 120.400 -0.674 0.000 2.032 4135 K HA -0.171 4.149 4.320 0.000 0.000 0.209 4135 K C 2.167 178.433 176.600 -0.556 0.000 1.048 4135 K CA 1.848 57.371 56.287 -1.273 0.000 0.927 4135 K CB -0.423 31.124 32.500 -1.588 0.000 0.712 4135 K HN 0.519 nan 8.250 nan 0.000 0.441 4136 N N -0.220 118.279 118.700 -0.334 0.000 2.289 4136 N HA -0.135 4.605 4.740 0.000 0.000 0.184 4136 N C 1.658 177.092 175.510 -0.126 0.000 1.016 4136 N CA 0.850 53.789 53.050 -0.185 0.000 0.872 4136 N CB 0.138 38.555 38.487 -0.117 0.000 0.973 4136 N HN -0.001 nan 8.380 nan 0.000 0.433 4137 V N 0.554 120.398 119.914 -0.117 0.000 2.358 4137 V HA -0.169 3.951 4.120 0.000 0.000 0.246 4137 V C 2.215 178.281 176.094 -0.046 0.000 1.047 4137 V CA 1.228 63.493 62.300 -0.057 0.000 1.035 4137 V CB -0.336 31.464 31.823 -0.037 0.000 0.658 4137 V HN 0.129 nan 8.190 nan 0.000 0.452 4138 V N 0.132 120.002 119.914 -0.074 0.000 2.343 4138 V HA -0.308 3.812 4.120 0.000 0.000 0.247 4138 V C 2.443 178.525 176.094 -0.019 0.000 1.051 4138 V CA 2.333 64.617 62.300 -0.027 0.000 1.036 4138 V CB -0.659 31.159 31.823 -0.009 0.000 0.654 4138 V HN 0.694 nan 8.190 nan 0.000 0.451 4139 E N 0.458 120.623 120.200 -0.058 0.000 2.085 4139 E HA -0.282 4.068 4.350 0.000 0.000 0.194 4139 E C 2.255 178.881 176.600 0.043 0.000 0.994 4139 E CA 1.629 58.019 56.400 -0.016 0.000 0.801 4139 E CB -0.078 29.585 29.700 -0.062 0.000 0.743 4139 E HN 0.595 nan 8.360 nan 0.000 0.453 4140 K N 0.197 120.609 120.400 0.020 0.000 2.009 4140 K HA -0.159 4.161 4.320 0.000 0.000 0.210 4140 K C 2.346 179.019 176.600 0.122 0.000 1.049 4140 K CA 1.571 57.897 56.287 0.064 0.000 0.929 4140 K CB -0.237 32.279 32.500 0.026 0.000 0.714 4140 K HN 0.210 nan 8.250 nan 0.000 0.440 4141 L N 1.185 122.449 121.223 0.069 0.000 2.042 4141 L HA -0.233 4.107 4.340 0.000 0.000 0.210 4141 L C 2.411 179.317 176.870 0.061 0.000 1.076 4141 L CA 1.472 56.347 54.840 0.058 0.000 0.749 4141 L CB -0.365 41.714 42.059 0.033 0.000 0.893 4141 L HN 0.172 nan 8.230 nan 0.000 0.432 4142 K N -0.635 119.805 120.400 0.065 0.000 2.026 4142 K HA -0.208 4.112 4.320 0.000 0.000 0.208 4142 K C 2.091 178.729 176.600 0.064 0.000 1.048 4142 K CA 1.540 57.859 56.287 0.053 0.000 0.929 4142 K CB -0.312 32.221 32.500 0.055 0.000 0.713 4142 K HN 0.082 nan 8.250 nan 0.000 0.439 4143 F N 1.297 121.241 119.950 -0.009 0.000 2.161 4143 F HA -0.130 4.397 4.527 0.000 0.000 0.300 4143 F C 1.864 177.662 175.800 -0.003 0.000 1.089 4143 F CA 1.725 59.721 58.000 -0.006 0.000 1.282 4143 F CB -0.403 38.591 39.000 -0.009 0.000 1.010 4143 F HN -0.003 nan 8.300 nan 0.000 0.485 4144 G N -1.301 107.532 108.800 0.056 0.000 2.848 4144 G HA2 0.282 4.242 3.960 0.000 0.000 0.208 4144 G HA3 0.282 4.242 3.960 0.000 0.000 0.208 4144 G C 1.318 176.176 174.900 -0.070 0.000 1.152 4144 G CA 0.384 45.474 45.100 -0.017 0.000 0.789 4144 G HN 0.984 nan 8.290 nan 0.000 0.531 4145 G N -1.518 107.234 108.800 -0.080 0.000 2.179 4145 G HA2 0.130 4.090 3.960 0.000 0.000 0.220 4145 G HA3 0.130 4.090 3.960 0.000 0.000 0.220 4145 G C 0.523 175.405 174.900 -0.030 0.000 0.990 4145 G CA 0.128 45.188 45.100 -0.066 0.000 0.646 4145 G HN 1.290 nan 8.290 nan 0.000 0.517 4146 A N -0.084 122.729 122.820 -0.011 0.000 2.425 4146 A HA 0.711 5.031 4.320 0.000 0.000 0.249 4146 A C 1.105 178.682 177.584 -0.013 0.000 1.084 4146 A CA 1.204 53.238 52.037 -0.005 0.000 0.781 4146 A CB 0.418 19.422 19.000 0.006 0.000 1.019 4146 A HN 0.444 nan 8.150 nan 0.000 0.490 4147 K N 0.779 121.168 120.400 -0.018 0.000 2.344 4147 K HA 0.113 4.433 4.320 0.000 0.000 0.200 4147 K C 0.397 176.964 176.600 -0.056 0.000 1.132 4147 K CA 0.326 56.597 56.287 -0.027 0.000 0.935 4147 K CB 0.419 32.908 32.500 -0.020 0.000 1.089 4147 K HN 0.769 nan 8.250 nan 0.000 0.496 4148 E N 2.189 122.351 120.200 -0.064 0.000 2.014 4148 E HA 0.249 4.599 4.350 0.000 0.000 0.275 4148 E C -1.180 175.302 176.600 -0.197 0.000 0.997 4148 E CA -0.200 56.113 56.400 -0.145 0.000 0.804 4148 E CB 0.380 30.040 29.700 -0.066 0.000 1.090 4148 E HN 0.116 nan 8.360 nan 0.000 0.401 4149 I N 4.509 124.906 120.570 -0.287 0.000 2.433 4149 I HA 0.327 4.497 4.170 0.000 0.000 0.292 4149 I C -0.950 174.959 176.117 -0.347 0.000 1.001 4149 I CA -0.856 60.322 61.300 -0.204 0.000 1.119 4149 I CB 1.106 39.065 38.000 -0.069 0.000 1.289 4149 I HN 0.470 nan 8.210 nan 0.000 0.438 4150 Y N 5.614 125.920 120.300 0.008 0.000 2.485 4150 Y HA 0.652 5.202 4.550 0.000 0.000 0.345 4150 Y C -0.489 175.406 175.900 -0.008 0.000 0.998 4150 Y CA -0.842 57.256 58.100 -0.004 0.000 1.059 4150 Y CB 1.977 40.425 38.460 -0.021 0.000 1.234 4150 Y HN 0.273 nan 8.280 nan 0.000 0.461 4151 L N 2.418 123.735 121.223 0.157 0.000 2.356 4151 L HA 0.538 4.878 4.340 0.000 0.000 0.277 4151 L C -0.785 176.098 176.870 0.022 0.000 0.996 4151 L CA -0.536 54.346 54.840 0.070 0.000 0.822 4151 L CB 2.121 44.233 42.059 0.088 0.000 1.256 4151 L HN 0.661 nan 8.230 nan 0.000 0.413 4152 T N 1.380 115.899 114.554 -0.059 0.000 2.758 4152 T HA 0.211 4.561 4.350 0.000 0.000 0.285 4152 T C -0.284 174.317 174.700 -0.165 0.000 0.981 4152 T CA -0.405 61.617 62.100 -0.130 0.000 0.965 4152 T CB 1.433 70.152 68.868 -0.248 0.000 0.927 4152 T HN 0.401 nan 8.240 nan 0.000 0.448 4153 E N 2.877 123.006 120.200 -0.118 0.000 2.223 4153 E HA 0.262 4.612 4.350 0.000 0.000 0.282 4153 E C 0.460 176.931 176.600 -0.214 0.000 1.046 4153 E CA -0.541 55.787 56.400 -0.120 0.000 0.857 4153 E CB 0.416 30.114 29.700 -0.002 0.000 1.055 4153 E HN 0.602 nan 8.360 nan 0.000 0.409 4154 R N 3.195 123.548 120.500 -0.245 0.000 2.642 4154 R HA 0.503 4.843 4.340 0.000 0.000 0.435 4154 R C 0.172 176.359 176.300 -0.188 0.000 1.046 4154 R CA -0.201 55.736 56.100 -0.271 0.000 1.103 4154 R CB 0.102 30.186 30.300 -0.360 0.000 1.425 4154 R HN 0.636 nan 8.270 nan 0.000 0.586 4155 G N 0.003 108.704 108.800 -0.165 0.000 2.699 4155 G HA2 -0.045 3.915 3.960 0.000 0.000 0.686 4155 G HA3 -0.045 3.915 3.960 0.000 0.000 0.686 4155 G C -0.858 173.965 174.900 -0.129 0.000 1.301 4155 G CA -0.442 44.579 45.100 -0.132 0.000 0.816 4155 G HN 0.212 nan 8.290 nan 0.000 0.595 4156 T N 0.852 115.350 114.554 -0.093 0.000 2.900 4156 T HA 0.657 5.007 4.350 0.000 0.000 0.295 4156 T C 0.418 175.137 174.700 0.031 0.000 1.044 4156 T CA -0.040 62.025 62.100 -0.060 0.000 0.995 4156 T CB 1.712 70.531 68.868 -0.081 0.000 1.072 4156 T HN 0.898 nan 8.240 nan 0.000 0.473 4157 T N 2.903 117.495 114.554 0.064 0.000 2.866 4157 T HA 0.166 4.516 4.350 0.000 0.000 0.293 4157 T C -0.738 174.064 174.700 0.170 0.000 1.005 4157 T CA 0.516 62.685 62.100 0.115 0.000 1.162 4157 T CB -0.427 68.509 68.868 0.114 0.000 0.968 4157 T HN 0.438 nan 8.240 nan 0.000 0.530 4158 F N 3.790 123.729 119.950 -0.017 0.000 2.824 4158 F HA 0.520 5.047 4.527 0.000 0.000 0.375 4158 F C 0.658 176.425 175.800 -0.056 0.000 1.190 4158 F CA 0.158 58.134 58.000 -0.040 0.000 1.180 4158 F CB -0.038 38.940 39.000 -0.036 0.000 1.477 4158 F HN 0.936 nan 8.300 nan 0.000 0.542 4159 G N 2.931 111.495 108.800 -0.394 0.000 2.598 4159 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 4159 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 4159 G C -1.395 173.347 174.900 -0.262 0.000 1.302 4159 G CA -0.265 44.549 45.100 -0.477 0.000 0.903 4159 G HN 0.538 nan 8.290 nan 0.000 0.575 4160 Y N 1.409 121.675 120.300 -0.056 0.000 2.361 4160 Y HA 0.521 5.071 4.550 0.000 0.000 0.332 4160 Y C 1.376 177.287 175.900 0.020 0.000 1.101 4160 Y CA -0.543 57.552 58.100 -0.008 0.000 1.137 4160 Y CB 1.171 39.624 38.460 -0.012 0.000 1.207 4160 Y HN 0.651 nan 8.280 nan 0.000 0.463 4161 N N 1.718 120.549 118.700 0.219 0.000 2.721 4161 N HA -0.319 4.421 4.740 0.000 0.000 0.249 4161 N C -0.812 174.778 175.510 0.133 0.000 1.072 4161 N CA 1.072 54.210 53.050 0.146 0.000 0.710 4161 N CB -1.063 37.493 38.487 0.116 0.000 0.993 4161 N HN 0.902 nan 8.380 nan 0.000 0.547 4162 N N -0.443 118.344 118.700 0.145 0.000 2.598 4162 N HA 0.573 5.313 4.740 0.000 0.000 0.263 4162 N C -1.545 174.067 175.510 0.169 0.000 1.254 4162 N CA -0.542 52.601 53.050 0.155 0.000 0.863 4162 N CB 1.581 40.185 38.487 0.194 0.000 1.586 4162 N HN -0.019 nan 8.380 nan 0.000 0.491 4163 L N 1.805 123.105 121.223 0.128 0.000 2.388 4163 L HA 0.676 5.016 4.340 0.000 0.000 0.264 4163 L C -0.850 176.018 176.870 -0.004 0.000 0.998 4163 L CA -0.994 53.895 54.840 0.081 0.000 0.817 4163 L CB 2.117 44.197 42.059 0.035 0.000 1.338 4163 L HN 0.273 nan 8.230 nan 0.000 0.414 4164 V N 2.582 122.448 119.914 -0.080 0.000 2.769 4164 V HA 0.559 4.679 4.120 0.000 0.000 0.312 4164 V C -0.780 175.193 176.094 -0.202 0.000 1.061 4164 V CA -0.504 61.653 62.300 -0.240 0.000 0.931 4164 V CB 2.552 34.058 31.823 -0.528 0.000 1.010 4164 V HN 0.419 nan 8.190 nan 0.000 0.433 4165 V N 5.204 124.979 119.914 -0.231 0.000 2.333 4165 V HA 0.366 4.486 4.120 0.000 0.000 0.274 4165 V C -0.242 175.612 176.094 -0.401 0.000 1.028 4165 V CA -0.442 61.648 62.300 -0.350 0.000 0.851 4165 V CB 1.374 32.909 31.823 -0.480 0.000 1.000 4165 V HN 0.901 nan 8.190 nan 0.000 0.456 4166 D N 4.181 124.385 120.400 -0.327 0.000 2.468 4166 D HA 0.236 4.876 4.640 0.000 0.000 0.218 4166 D C 0.750 176.920 176.300 -0.216 0.000 1.155 4166 D CA -0.347 53.535 54.000 -0.196 0.000 0.924 4166 D CB 0.517 41.239 40.800 -0.129 0.000 1.029 4166 D HN 0.420 nan 8.370 nan 0.000 0.515 4167 F N 1.776 121.684 119.950 -0.069 0.000 2.583 4167 F HA -0.031 4.496 4.527 0.000 0.000 0.297 4167 F C 2.258 178.025 175.800 -0.055 0.000 1.131 4167 F CA 0.463 58.417 58.000 -0.076 0.000 1.467 4167 F CB 0.060 38.997 39.000 -0.105 0.000 1.097 4167 F HN 0.257 nan 8.300 nan 0.000 0.586 4168 R N -0.273 120.280 120.500 0.089 0.000 2.189 4168 R HA -0.124 4.216 4.340 0.000 0.000 0.223 4168 R C 2.472 178.797 176.300 0.042 0.000 1.092 4168 R CA 1.260 57.403 56.100 0.071 0.000 0.989 4168 R CB -0.457 29.893 30.300 0.083 0.000 0.876 4168 R HN 0.343 nan 8.270 nan 0.000 0.457 4169 S N 0.514 116.211 115.700 -0.005 0.000 2.402 4169 S HA -0.100 4.370 4.470 0.000 0.000 0.229 4169 S C 1.863 176.447 174.600 -0.027 0.000 1.021 4169 S CA 0.652 58.833 58.200 -0.032 0.000 0.974 4169 S CB -0.132 63.011 63.200 -0.094 0.000 0.800 4169 S HN 0.059 nan 8.310 nan 0.000 0.484 4170 L N 2.847 124.065 121.223 -0.009 0.000 1.970 4170 L HA 0.024 4.364 4.340 0.000 0.000 0.212 4170 L C -0.380 176.454 176.870 -0.061 0.000 1.071 4170 L CA 1.979 56.810 54.840 -0.013 0.000 0.751 4170 L CB -1.632 40.447 42.059 0.033 0.000 0.889 4170 L HN 0.289 nan 8.230 nan 0.000 0.432 4171 P HA -0.124 nan 4.420 nan 0.000 0.221 4171 P C 2.064 179.276 177.300 -0.147 0.000 1.150 4171 P CA 1.470 64.516 63.100 -0.091 0.000 0.800 4171 P CB 0.135 31.805 31.700 -0.049 0.000 0.787 4172 I N -0.531 119.974 120.570 -0.108 0.000 2.163 4172 I HA -0.191 3.979 4.170 0.000 0.000 0.240 4172 I C 2.723 178.589 176.117 -0.419 0.000 1.081 4172 I CA 1.543 62.750 61.300 -0.154 0.000 1.353 4172 I CB -0.620 37.422 38.000 0.070 0.000 1.054 4172 I HN -0.166 nan 8.210 nan 0.000 0.407 4173 M N 0.137 119.591 119.600 -0.244 0.000 2.374 4173 M HA -0.156 4.324 4.480 0.000 0.000 0.264 4173 M C 2.100 178.116 176.300 -0.474 0.000 1.067 4173 M CA 1.143 56.276 55.300 -0.279 0.000 1.103 4173 M CB -0.365 32.237 32.600 0.002 0.000 1.402 4173 M HN -0.004 nan 8.290 nan 0.000 0.444 4174 K N 1.194 121.386 120.400 -0.346 0.000 2.360 4174 K HA -0.130 4.190 4.320 0.000 0.000 0.201 4174 K C 1.629 178.017 176.600 -0.354 0.000 1.046 4174 K CA 1.398 57.527 56.287 -0.263 0.000 0.945 4174 K CB -0.168 32.228 32.500 -0.174 0.000 0.750 4174 K HN 0.435 nan 8.250 nan 0.000 0.464 4175 Q N -1.180 118.231 119.800 -0.648 0.000 2.226 4175 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 4175 Q C 0.592 176.403 176.000 -0.315 0.000 0.975 4175 Q CA 1.676 57.131 55.803 -0.580 0.000 0.866 4175 Q CB -0.095 28.102 28.738 -0.903 0.000 0.915 4175 Q HN 0.635 nan 8.270 nan 0.000 0.440 4176 W N -2.027 119.279 121.300 0.011 0.000 2.518 4176 W HA 0.727 5.387 4.660 0.000 0.000 0.352 4176 W C -0.087 176.421 176.519 -0.018 0.000 0.952 4176 W CA -0.225 57.121 57.345 0.001 0.000 1.624 4176 W CB 0.316 29.783 29.460 0.012 0.000 1.135 4176 W HN -0.075 nan 8.180 nan 0.000 0.540 4177 A N 0.467 123.342 122.820 0.091 0.000 2.515 4177 A HA 0.546 4.866 4.320 0.000 0.000 0.292 4177 A C -1.156 176.417 177.584 -0.019 0.000 1.065 4177 A CA -1.299 50.765 52.037 0.045 0.000 0.641 4177 A CB 0.706 19.773 19.000 0.112 0.000 1.306 4177 A HN 0.015 nan 8.150 nan 0.000 0.441 4178 K N 0.284 120.647 120.400 -0.062 0.000 2.270 4178 K HA 0.518 4.838 4.320 0.000 0.000 0.276 4178 K C -0.832 175.828 176.600 0.100 0.000 1.023 4178 K CA -0.206 56.081 56.287 0.001 0.000 0.955 4178 K CB 1.225 33.700 32.500 -0.041 0.000 0.975 4178 K HN 0.388 nan 8.250 nan 0.000 0.471 4179 V N 4.825 124.783 119.914 0.073 0.000 2.417 4179 V HA 0.340 4.460 4.120 0.000 0.000 0.291 4179 V C -0.163 175.963 176.094 0.053 0.000 1.024 4179 V CA -0.865 61.471 62.300 0.060 0.000 0.861 4179 V CB 1.280 33.111 31.823 0.014 0.000 0.985 4179 V HN 0.586 nan 8.190 nan 0.000 0.436 4180 I N 4.335 124.931 120.570 0.043 0.000 2.493 4180 I HA 0.379 4.549 4.170 0.000 0.000 0.298 4180 I C -0.829 175.324 176.117 0.061 0.000 0.998 4180 I CA -0.776 60.528 61.300 0.006 0.000 1.137 4180 I CB 1.775 39.740 38.000 -0.058 0.000 1.310 4180 I HN 0.673 nan 8.210 nan 0.000 0.445 4181 Y N 4.984 125.287 120.300 0.005 0.000 2.342 4181 Y HA 0.319 4.869 4.550 0.000 0.000 0.338 4181 Y C -0.111 175.825 175.900 0.059 0.000 0.965 4181 Y CA -0.967 57.150 58.100 0.028 0.000 1.159 4181 Y CB 0.787 39.314 38.460 0.112 0.000 1.157 4181 Y HN 0.498 nan 8.280 nan 0.000 0.486 4182 D N 5.142 125.137 120.400 -0.675 0.000 2.393 4182 D HA 0.248 4.888 4.640 0.000 0.000 0.232 4182 D C 0.570 176.404 176.300 -0.777 0.000 1.192 4182 D CA 0.325 54.014 54.000 -0.517 0.000 0.882 4182 D CB 1.281 41.742 40.800 -0.565 0.000 1.038 4182 D HN 0.780 nan 8.370 nan 0.000 0.499 4183 A N 2.989 125.533 122.820 -0.460 0.000 2.067 4183 A HA -0.080 4.240 4.320 0.000 0.000 0.217 4183 A C 1.967 179.538 177.584 -0.021 0.000 1.156 4183 A CA 1.619 53.531 52.037 -0.209 0.000 0.683 4183 A CB -0.326 18.767 19.000 0.154 0.000 0.808 4183 A HN 0.626 nan 8.150 nan 0.000 0.455 4184 T N -3.080 111.476 114.554 0.004 0.000 2.866 4184 T HA -0.062 4.288 4.350 0.000 0.000 0.250 4184 T C 1.721 176.345 174.700 -0.127 0.000 1.033 4184 T CA 1.413 63.486 62.100 -0.044 0.000 1.145 4184 T CB -0.660 68.166 68.868 -0.070 0.000 0.866 4184 T HN 0.522 nan 8.240 nan 0.000 0.434 4185 H N 1.225 120.253 119.070 -0.070 0.000 2.495 4185 H HA 0.277 4.833 4.556 0.000 0.000 0.287 4185 H C 2.556 177.820 175.328 -0.106 0.000 1.033 4185 H CA 1.167 57.151 56.048 -0.106 0.000 1.307 4185 H CB -0.227 29.416 29.762 -0.199 0.000 1.401 4185 H HN 0.317 nan 8.280 nan 0.000 0.555 4186 S N 0.055 115.736 115.700 -0.031 0.000 2.447 4186 S HA -0.088 4.382 4.470 0.000 0.000 0.233 4186 S C 1.842 176.463 174.600 0.034 0.000 1.006 4186 S CA 1.151 59.333 58.200 -0.029 0.000 0.957 4186 S CB -0.049 63.123 63.200 -0.047 0.000 0.773 4186 S HN 0.469 nan 8.310 nan 0.000 0.507 4187 V N 0.152 120.104 119.914 0.063 0.000 3.319 4187 V HA 0.293 4.413 4.120 0.000 0.000 0.317 4187 V C 0.301 176.448 176.094 0.088 0.000 1.411 4187 V CA -0.558 61.805 62.300 0.106 0.000 1.112 4187 V CB -0.658 31.283 31.823 0.197 0.000 1.031 4187 V HN 0.454 nan 8.190 nan 0.000 0.448 4188 Q N 1.513 121.342 119.800 0.049 0.000 2.299 4188 Q HA 0.518 4.858 4.340 0.000 0.000 0.246 4188 Q C -0.962 175.076 176.000 0.064 0.000 0.935 4188 Q CA -0.612 55.216 55.803 0.042 0.000 0.887 4188 Q CB 1.626 30.371 28.738 0.012 0.000 1.223 4188 Q HN 0.591 nan 8.270 nan 0.000 0.439 4189 L N 4.480 125.745 121.223 0.070 0.000 2.272 4189 L HA 0.399 4.739 4.340 0.000 0.000 0.284 4189 L C -2.152 174.768 176.870 0.084 0.000 1.045 4189 L CA -2.295 52.594 54.840 0.082 0.000 0.842 4189 L CB 1.005 43.114 42.059 0.084 0.000 1.224 4189 L HN 0.541 nan 8.230 nan 0.000 0.430 4190 P HA 0.037 nan 4.420 nan 0.000 0.261 4190 P C 0.592 177.951 177.300 0.097 0.000 1.173 4190 P CA 0.741 63.909 63.100 0.113 0.000 0.760 4190 P CB 0.615 32.401 31.700 0.143 0.000 0.783 4199 G N -1.475 107.356 108.800 0.052 0.000 2.340 4199 G HA2 0.562 4.522 3.960 0.000 0.000 0.300 4199 G HA3 0.562 4.522 3.960 0.000 0.000 0.300 4199 G C -1.184 173.769 174.900 0.088 0.000 1.488 4199 G CA -0.607 44.531 45.100 0.064 0.000 0.878 4199 G HN 0.820 nan 8.290 nan 0.000 0.618 4200 M N 1.559 121.243 119.600 0.140 0.000 1.960 4200 M HA 0.321 4.801 4.480 0.000 0.000 0.271 4200 M C 1.257 177.620 176.300 0.104 0.000 0.862 4200 M CA -0.688 54.709 55.300 0.161 0.000 0.854 4200 M CB 1.875 34.712 32.600 0.394 0.000 1.575 4200 M HN 0.667 nan 8.290 nan 0.000 0.375 4201 R N 2.042 122.554 120.500 0.021 0.000 2.170 4201 R HA -0.186 4.154 4.340 0.000 0.000 0.242 4201 R C 1.682 177.952 176.300 -0.050 0.000 1.145 4201 R CA 2.362 58.463 56.100 0.003 0.000 0.984 4201 R CB 0.125 30.416 30.300 -0.015 0.000 0.869 4201 R HN 0.771 nan 8.270 nan 0.000 0.455 4202 E N -0.860 119.211 120.200 -0.215 0.000 2.333 4202 E HA -0.186 4.164 4.350 0.000 0.000 0.198 4202 E C 0.638 176.978 176.600 -0.432 0.000 1.007 4202 E CA 0.919 57.089 56.400 -0.382 0.000 0.845 4202 E CB -0.125 29.204 29.700 -0.618 0.000 0.766 4202 E HN 0.396 nan 8.360 nan 0.000 0.507 4203 F N 0.458 120.460 119.950 0.086 0.000 2.695 4203 F HA 0.342 4.869 4.527 0.000 0.000 0.303 4203 F C 1.748 177.636 175.800 0.147 0.000 1.091 4203 F CA -0.579 57.481 58.000 0.099 0.000 1.300 4203 F CB 0.024 39.075 39.000 0.084 0.000 1.071 4203 F HN -0.062 nan 8.300 nan 0.000 0.578 4204 I N -0.373 120.353 120.570 0.261 0.000 2.099 4204 I HA -0.365 3.805 4.170 0.000 0.000 0.239 4204 I C 2.524 178.850 176.117 0.349 0.000 1.066 4204 I CA 1.928 63.385 61.300 0.263 0.000 1.324 4204 I CB -0.499 37.599 38.000 0.163 0.000 1.037 4204 I HN 0.156 nan 8.210 nan 0.000 0.401 4205 F N 1.958 121.974 119.950 0.110 0.000 2.113 4205 F HA -0.136 4.391 4.527 0.000 0.000 0.297 4205 F C -0.405 175.452 175.800 0.094 0.000 1.103 4205 F CA 1.054 59.107 58.000 0.089 0.000 1.248 4205 F CB -0.973 38.054 39.000 0.045 0.000 0.999 4205 F HN 0.014 nan 8.300 nan 0.000 0.475 4206 P HA -0.202 nan 4.420 nan 0.000 0.215 4206 P C 1.794 179.117 177.300 0.038 0.000 1.157 4206 P CA 1.576 64.667 63.100 -0.015 0.000 0.868 4206 P CB -0.078 31.678 31.700 0.093 0.000 0.788 4207 L N -1.398 119.937 121.223 0.187 0.000 2.141 4207 L HA -0.115 4.225 4.340 0.000 0.000 0.209 4207 L C 2.420 179.361 176.870 0.119 0.000 1.094 4207 L CA 1.004 55.970 54.840 0.209 0.000 0.763 4207 L CB -0.620 41.685 42.059 0.410 0.000 0.908 4207 L HN -0.024 nan 8.230 nan 0.000 0.437 4208 I N -0.095 120.641 120.570 0.277 0.000 2.252 4208 I HA -0.299 3.871 4.170 0.000 0.000 0.245 4208 I C 2.781 178.955 176.117 0.096 0.000 1.102 4208 I CA 1.230 62.706 61.300 0.293 0.000 1.385 4208 I CB -0.041 38.212 38.000 0.422 0.000 1.064 4208 I HN 0.226 nan 8.210 nan 0.000 0.414 4209 R N 0.629 121.147 120.500 0.029 0.000 2.096 4209 R HA -0.145 4.195 4.340 0.000 0.000 0.235 4209 R C 2.322 178.516 176.300 -0.177 0.000 1.127 4209 R CA 1.420 57.469 56.100 -0.085 0.000 0.968 4209 R CB -0.500 29.674 30.300 -0.210 0.000 0.861 4209 R HN 0.448 nan 8.270 nan 0.000 0.440 4210 A N 1.343 123.989 122.820 -0.289 0.000 1.930 4210 A HA -0.067 4.253 4.320 0.000 0.000 0.217 4210 A C 2.388 179.608 177.584 -0.606 0.000 1.175 4210 A CA 1.539 53.236 52.037 -0.566 0.000 0.627 4210 A CB -0.508 17.925 19.000 -0.944 0.000 0.815 4210 A HN 0.378 nan 8.150 nan 0.000 0.443 4211 A N 0.070 122.643 122.820 -0.412 0.000 1.877 4211 A HA -0.041 4.279 4.320 0.000 0.000 0.216 4211 A C 2.343 179.893 177.584 -0.057 0.000 1.186 4211 A CA 2.399 54.334 52.037 -0.170 0.000 0.620 4211 A CB -1.316 17.505 19.000 -0.298 0.000 0.822 4211 A HN 1.147 nan 8.150 nan 0.000 0.443 4212 V N -2.444 117.462 119.914 -0.013 0.000 2.515 4212 V HA -0.004 4.116 4.120 0.000 0.000 0.250 4212 V C 2.505 178.637 176.094 0.062 0.000 1.058 4212 V CA 1.758 64.079 62.300 0.036 0.000 1.064 4212 V CB -1.452 30.354 31.823 -0.029 0.000 0.675 4212 V HN 0.513 nan 8.190 nan 0.000 0.461 4213 A N 0.426 123.234 122.820 -0.021 0.000 1.898 4213 A HA -0.043 4.277 4.320 0.000 0.000 0.216 4213 A C 2.369 179.990 177.584 0.063 0.000 1.181 4213 A CA 2.097 54.143 52.037 0.015 0.000 0.620 4213 A CB -0.786 18.151 19.000 -0.105 0.000 0.819 4213 A HN 0.442 nan 8.150 nan 0.000 0.442 4214 V N -0.924 118.943 119.914 -0.079 0.000 2.323 4214 V HA 0.259 4.379 4.120 0.000 0.000 0.244 4214 V C 1.332 177.316 176.094 -0.183 0.000 1.041 4214 V CA 1.429 63.678 62.300 -0.084 0.000 1.025 4214 V CB -1.171 30.591 31.823 -0.102 0.000 0.656 4214 V HN 1.269 nan 8.190 nan 0.000 0.451 4215 G N -0.453 108.160 108.800 -0.312 0.000 3.313 4215 G HA2 0.161 4.121 3.960 0.000 0.000 0.659 4215 G HA3 0.161 4.121 3.960 0.000 0.000 0.659 4215 G C -0.818 173.884 174.900 -0.330 0.000 1.286 4215 G CA -0.628 44.002 45.100 -0.783 0.000 1.077 4215 G HN 1.062 nan 8.290 nan 0.000 0.551 4216 C N 0.366 119.584 119.300 -0.137 0.000 3.318 4216 C HA 0.853 5.313 4.460 0.000 0.000 0.322 4216 C C 0.526 175.595 174.990 0.132 0.000 1.398 4216 C CA -0.483 58.552 59.018 0.027 0.000 1.339 4216 C CB 1.812 29.625 27.740 0.122 0.000 1.668 4216 C HN 0.637 nan 8.230 nan 0.000 0.462 4217 D N 0.364 120.774 120.400 0.016 0.000 2.354 4217 D HA 0.373 5.013 4.640 0.000 0.000 0.209 4217 D C 0.796 176.742 176.300 -0.590 0.000 1.015 4217 D CA 1.406 55.358 54.000 -0.080 0.000 0.867 4217 D CB 0.934 41.738 40.800 0.008 0.000 0.933 4217 D HN 1.077 nan 8.370 nan 0.000 0.520 4218 G N -0.374 108.009 108.800 -0.694 0.000 2.523 4218 G HA2 0.415 4.375 3.960 0.000 0.000 0.291 4218 G HA3 0.415 4.375 3.960 0.000 0.000 0.291 4218 G C -1.850 172.827 174.900 -0.373 0.000 1.450 4218 G CA -0.482 43.972 45.100 -1.075 0.000 0.790 4218 G HN -0.061 nan 8.290 nan 0.000 0.496 4219 V N 0.399 120.187 119.914 -0.209 0.000 2.656 4219 V HA 0.671 4.791 4.120 0.000 0.000 0.307 4219 V C -1.276 174.847 176.094 0.049 0.000 1.051 4219 V CA -0.694 61.669 62.300 0.104 0.000 0.893 4219 V CB 1.799 33.798 31.823 0.294 0.000 0.999 4219 V HN 0.766 nan 8.190 nan 0.000 0.426 4220 F N 7.247 127.140 119.950 -0.094 0.000 2.411 4220 F HA 0.826 5.353 4.527 0.000 0.000 0.352 4220 F C -0.230 175.516 175.800 -0.090 0.000 1.123 4220 F CA -0.888 57.041 58.000 -0.118 0.000 1.044 4220 F CB 1.330 40.241 39.000 -0.149 0.000 1.135 4220 F HN 0.533 nan 8.300 nan 0.000 0.461 4221 M N 4.488 123.958 119.600 -0.216 0.000 2.255 4221 M HA 0.502 4.982 4.480 0.000 0.000 0.275 4221 M C -1.868 174.282 176.300 -0.251 0.000 1.050 4221 M CA -0.632 54.606 55.300 -0.103 0.000 0.978 4221 M CB 2.111 34.696 32.600 -0.024 0.000 1.761 4221 M HN 0.483 nan 8.290 nan 0.000 0.479 4222 E N 1.659 121.759 120.200 -0.166 0.000 2.343 4222 E HA 0.563 4.913 4.350 0.000 0.000 0.269 4222 E C -0.557 175.982 176.600 -0.100 0.000 1.047 4222 E CA -0.291 56.007 56.400 -0.170 0.000 0.874 4222 E CB 1.971 31.622 29.700 -0.082 0.000 1.033 4222 E HN 0.685 nan 8.360 nan 0.000 0.409 4223 T N 1.136 115.636 114.554 -0.091 0.000 2.864 4223 T HA 0.305 4.655 4.350 0.000 0.000 0.299 4223 T C -1.818 172.906 174.700 0.040 0.000 1.166 4223 T CA -0.600 61.480 62.100 -0.033 0.000 1.007 4223 T CB 1.389 70.221 68.868 -0.060 0.000 1.219 4223 T HN 0.491 nan 8.240 nan 0.000 0.506 4224 H N 1.744 120.782 119.070 -0.053 0.000 3.112 4224 H HA 0.308 4.864 4.556 0.000 0.000 0.347 4224 H C -2.587 172.725 175.328 -0.027 0.000 1.188 4224 H CA -1.226 54.800 56.048 -0.035 0.000 1.240 4224 H CB 2.394 32.134 29.762 -0.035 0.000 1.920 4224 H HN 0.337 nan 8.280 nan 0.000 0.535 4225 P HA -0.106 nan 4.420 nan 0.000 0.215 4225 P C -0.636 176.767 177.300 0.172 0.000 1.157 4225 P CA 1.556 64.673 63.100 0.028 0.000 0.874 4225 P CB 0.392 32.052 31.700 -0.068 0.000 0.790 4226 E N -2.154 118.305 120.200 0.431 0.000 2.675 4226 E HA 0.165 4.515 4.350 0.000 0.000 0.236 4226 E C -2.202 174.396 176.600 -0.003 0.000 1.059 4226 E CA -1.780 54.732 56.400 0.186 0.000 0.775 4226 E CB 1.191 30.961 29.700 0.116 0.000 1.356 4226 E HN 0.074 nan 8.360 nan 0.000 0.403 4227 P HA -0.313 nan 4.420 nan 0.000 0.218 4227 P C 1.139 178.312 177.300 -0.211 0.000 1.154 4227 P CA 1.570 64.569 63.100 -0.169 0.000 0.872 4227 P CB 0.173 31.836 31.700 -0.061 0.000 0.790 4228 E N 0.245 120.370 120.200 -0.124 0.000 2.219 4228 E HA -0.206 4.144 4.350 0.000 0.000 0.198 4228 E C 1.238 177.762 176.600 -0.127 0.000 0.998 4228 E CA 1.212 57.553 56.400 -0.099 0.000 0.818 4228 E CB -0.729 28.938 29.700 -0.056 0.000 0.741 4228 E HN 0.305 nan 8.360 nan 0.000 0.477 4229 K N 0.539 120.830 120.400 -0.181 0.000 2.372 4229 K HA 0.305 4.625 4.320 0.000 0.000 0.200 4229 K C 0.162 176.599 176.600 -0.272 0.000 1.022 4229 K CA 0.060 56.248 56.287 -0.166 0.000 1.125 4229 K CB 0.897 33.354 32.500 -0.072 0.000 0.855 4229 K HN 0.115 nan 8.250 nan 0.000 0.524 4230 A N 1.181 123.730 122.820 -0.452 0.000 2.498 4230 A HA 0.073 4.393 4.320 0.000 0.000 0.239 4230 A C 0.916 178.377 177.584 -0.206 0.000 1.068 4230 A CA -0.038 51.741 52.037 -0.431 0.000 0.766 4230 A CB 0.059 18.816 19.000 -0.406 0.000 1.003 4230 A HN 0.318 nan 8.150 nan 0.000 0.497 4231 L N 1.335 122.443 121.223 -0.191 0.000 2.599 4231 L HA 0.139 4.479 4.340 0.000 0.000 0.230 4231 L C 0.905 177.767 176.870 -0.014 0.000 1.141 4231 L CA 0.620 55.343 54.840 -0.195 0.000 0.877 4231 L CB -0.359 41.321 42.059 -0.632 0.000 1.009 4231 L HN 0.633 nan 8.230 nan 0.000 0.447 4232 S N -0.401 115.299 115.700 -0.000 0.000 2.543 4232 S HA 0.203 4.673 4.470 0.000 0.000 0.273 4232 S C -0.578 174.029 174.600 0.012 0.000 1.152 4232 S CA -0.705 57.531 58.200 0.060 0.000 0.910 4232 S CB 0.882 64.165 63.200 0.140 0.000 1.105 4232 S HN 0.383 nan 8.310 nan 0.000 0.465 4233 D N 2.088 122.493 120.400 0.009 0.000 2.811 4233 D HA -0.226 4.414 4.640 0.000 0.000 0.231 4233 D C 1.230 177.496 176.300 -0.057 0.000 1.157 4233 D CA 0.851 54.834 54.000 -0.028 0.000 0.716 4233 D CB -1.177 39.587 40.800 -0.060 0.000 1.077 4233 D HN 0.705 nan 8.370 nan 0.000 0.428 4234 A N 0.777 123.560 122.820 -0.061 0.000 1.940 4234 A HA -0.184 4.136 4.320 0.000 0.000 0.221 4234 A C 0.053 177.594 177.584 -0.071 0.000 1.190 4234 A CA 1.896 53.878 52.037 -0.091 0.000 0.647 4234 A CB -1.042 17.905 19.000 -0.088 0.000 0.821 4234 A HN 0.358 nan 8.150 nan 0.000 0.457 4235 P HA 0.003 nan 4.420 nan 0.000 0.253 4235 P C 0.540 177.823 177.300 -0.029 0.000 1.281 4235 P CA 1.703 64.785 63.100 -0.030 0.000 0.792 4235 P CB -0.248 31.447 31.700 -0.009 0.000 1.193 4236 T N -5.546 108.978 114.554 -0.050 0.000 3.009 4236 T HA 0.404 4.754 4.350 0.000 0.000 0.267 4236 T C 0.800 175.466 174.700 -0.056 0.000 0.942 4236 T CA -0.019 62.049 62.100 -0.052 0.000 0.883 4236 T CB -0.255 68.558 68.868 -0.091 0.000 1.192 4236 T HN 0.060 nan 8.240 nan 0.000 0.524 4237 A N 2.240 125.024 122.820 -0.059 0.000 2.477 4237 A HA 0.616 4.936 4.320 0.000 0.000 0.246 4237 A C -0.058 177.513 177.584 -0.022 0.000 1.078 4237 A CA -0.379 51.635 52.037 -0.039 0.000 0.770 4237 A CB -0.101 18.885 19.000 -0.024 0.000 1.011 4237 A HN 0.418 nan 8.150 nan 0.000 0.494 4238 L N 4.422 125.633 121.223 -0.020 0.000 2.349 4238 L HA 0.384 4.724 4.340 0.000 0.000 0.275 4238 L C -2.081 174.784 176.870 -0.009 0.000 1.115 4238 L CA -1.673 53.154 54.840 -0.022 0.000 0.820 4238 L CB 0.833 42.870 42.059 -0.036 0.000 1.135 4238 L HN 0.406 nan 8.230 nan 0.000 0.445 4239 P HA 0.040 nan 4.420 nan 0.000 0.268 4239 P C 1.103 178.397 177.300 -0.010 0.000 1.204 4239 P CA -0.008 63.094 63.100 0.002 0.000 0.768 4239 P CB 0.562 32.259 31.700 -0.005 0.000 0.842 4240 L N 2.557 123.777 121.223 -0.004 0.000 2.051 4240 L HA -0.289 4.051 4.340 0.000 0.000 0.214 4240 L C 2.136 178.993 176.870 -0.023 0.000 1.076 4240 L CA 2.511 57.339 54.840 -0.021 0.000 0.758 4240 L CB -0.691 41.351 42.059 -0.029 0.000 0.890 4240 L HN 0.474 nan 8.230 nan 0.000 0.433 4241 S N -1.602 114.087 115.700 -0.018 0.000 2.447 4241 S HA -0.223 4.247 4.470 0.000 0.000 0.233 4241 S C 1.683 176.269 174.600 -0.023 0.000 1.006 4241 S CA 0.803 58.992 58.200 -0.017 0.000 0.957 4241 S CB -0.214 62.979 63.200 -0.013 0.000 0.773 4241 S HN 0.536 nan 8.310 nan 0.000 0.507 4242 Q N -0.053 119.724 119.800 -0.038 0.000 2.389 4242 Q HA 0.187 4.527 4.340 0.000 0.000 0.204 4242 Q C 1.593 177.538 176.000 -0.092 0.000 0.944 4242 Q CA 0.312 56.072 55.803 -0.072 0.000 0.908 4242 Q CB -0.277 28.407 28.738 -0.089 0.000 1.002 4242 Q HN 0.417 nan 8.270 nan 0.000 0.493 4243 L N 1.064 122.256 121.223 -0.052 0.000 2.013 4243 L HA -0.249 4.091 4.340 0.000 0.000 0.212 4243 L C 2.192 179.064 176.870 0.002 0.000 1.073 4243 L CA 1.867 56.688 54.840 -0.032 0.000 0.753 4243 L CB -0.671 41.393 42.059 0.008 0.000 0.890 4243 L HN 0.233 nan 8.230 nan 0.000 0.432 4244 E N -0.663 119.575 120.200 0.063 0.000 2.033 4244 E HA -0.255 4.095 4.350 0.000 0.000 0.199 4244 E C 2.190 178.864 176.600 0.125 0.000 1.011 4244 E CA 1.389 57.895 56.400 0.176 0.000 0.815 4244 E CB -0.496 29.289 29.700 0.141 0.000 0.755 4244 E HN 0.519 nan 8.360 nan 0.000 0.451 4245 G N 0.904 109.722 108.800 0.029 0.000 2.440 4245 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 4245 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 4245 G C 1.587 176.432 174.900 -0.093 0.000 1.154 4245 G CA 1.022 46.119 45.100 -0.005 0.000 0.767 4245 G HN 0.246 nan 8.290 nan 0.000 0.552 4246 I N 0.430 120.850 120.570 -0.251 0.000 2.226 4246 I HA -0.121 4.049 4.170 0.000 0.000 0.245 4246 I C 2.655 178.678 176.117 -0.156 0.000 1.100 4246 I CA 0.777 61.841 61.300 -0.394 0.000 1.374 4246 I CB -0.165 37.548 38.000 -0.478 0.000 1.057 4246 I HN 0.164 nan 8.210 nan 0.000 0.413 4247 I N 0.500 120.972 120.570 -0.162 0.000 2.252 4247 I HA -0.273 3.897 4.170 0.000 0.000 0.245 4247 I C 2.587 178.496 176.117 -0.347 0.000 1.102 4247 I CA 1.218 62.337 61.300 -0.302 0.000 1.385 4247 I CB -0.326 37.372 38.000 -0.505 0.000 1.064 4247 I HN 0.222 nan 8.210 nan 0.000 0.414 4248 E N 1.682 121.784 120.200 -0.163 0.000 2.085 4248 E HA -0.231 4.119 4.350 0.000 0.000 0.194 4248 E C 2.084 178.698 176.600 0.024 0.000 0.994 4248 E CA 1.854 58.277 56.400 0.038 0.000 0.801 4248 E CB -0.170 29.659 29.700 0.214 0.000 0.743 4248 E HN 0.424 nan 8.360 nan 0.000 0.453 4249 A N 1.098 123.954 122.820 0.059 0.000 1.898 4249 A HA -0.116 4.204 4.320 0.000 0.000 0.216 4249 A C 2.407 180.019 177.584 0.046 0.000 1.181 4249 A CA 1.678 53.790 52.037 0.124 0.000 0.620 4249 A CB -1.024 18.197 19.000 0.369 0.000 0.819 4249 A HN 0.553 nan 8.150 nan 0.000 0.442 4250 I N -2.540 118.029 120.570 -0.002 0.000 2.286 4250 I HA -0.180 3.990 4.170 0.000 0.000 0.248 4250 I C 2.126 178.110 176.117 -0.221 0.000 1.115 4250 I CA 1.422 62.658 61.300 -0.107 0.000 1.392 4250 I CB -0.408 37.509 38.000 -0.138 0.000 1.065 4250 I HN 0.218 nan 8.210 nan 0.000 0.418 4251 L N 0.919 122.021 121.223 -0.202 0.000 2.046 4251 L HA -0.144 4.196 4.340 0.000 0.000 0.208 4251 L C 2.724 179.537 176.870 -0.095 0.000 1.077 4251 L CA 1.601 56.336 54.840 -0.174 0.000 0.747 4251 L CB -0.590 41.407 42.059 -0.103 0.000 0.896 4251 L HN 0.313 nan 8.230 nan 0.000 0.432 4252 E N 0.016 120.188 120.200 -0.046 0.000 2.152 4252 E HA -0.156 4.194 4.350 0.000 0.000 0.192 4252 E C 2.257 178.834 176.600 -0.039 0.000 0.983 4252 E CA 0.960 57.347 56.400 -0.021 0.000 0.818 4252 E CB 0.050 29.757 29.700 0.011 0.000 0.758 4252 E HN 0.512 nan 8.360 nan 0.000 0.467 4253 I N 0.566 121.106 120.570 -0.051 0.000 2.500 4253 I HA -0.176 3.994 4.170 0.000 0.000 0.252 4253 I C 2.655 178.736 176.117 -0.061 0.000 1.142 4253 I CA 0.570 61.840 61.300 -0.050 0.000 1.451 4253 I CB -0.131 37.840 38.000 -0.048 0.000 1.093 4253 I HN 0.002 nan 8.210 nan 0.000 0.430 4254 R N 1.259 121.697 120.500 -0.103 0.000 2.066 4254 R HA -0.214 4.126 4.340 0.000 0.000 0.232 4254 R C 2.222 178.445 176.300 -0.129 0.000 1.131 4254 R CA 1.741 57.779 56.100 -0.104 0.000 0.955 4254 R CB -0.181 29.982 30.300 -0.228 0.000 0.851 4254 R HN 0.347 nan 8.270 nan 0.000 0.432 4255 E N -0.129 120.008 120.200 -0.104 0.000 2.070 4255 E HA -0.186 4.164 4.350 0.000 0.000 0.197 4255 E C 1.778 178.320 176.600 -0.097 0.000 1.004 4255 E CA 1.815 58.162 56.400 -0.088 0.000 0.805 4255 E CB 0.103 29.772 29.700 -0.051 0.000 0.744 4255 E HN 0.226 nan 8.360 nan 0.000 0.451 4256 V N 0.544 120.417 119.914 -0.068 0.000 2.488 4256 V HA -0.118 4.002 4.120 0.000 0.000 0.246 4256 V C 2.239 178.328 176.094 -0.009 0.000 1.046 4256 V CA 1.561 63.843 62.300 -0.031 0.000 1.053 4256 V CB -0.172 31.646 31.823 -0.007 0.000 0.679 4256 V HN 0.422 nan 8.190 nan 0.000 0.458 4257 A N 0.587 123.369 122.820 -0.064 0.000 1.975 4257 A HA -0.084 4.236 4.320 0.000 0.000 0.215 4257 A C 2.466 179.767 177.584 -0.472 0.000 1.170 4257 A CA 1.339 53.344 52.037 -0.053 0.000 0.656 4257 A CB -0.579 18.444 19.000 0.039 0.000 0.821 4257 A HN 0.624 nan 8.150 nan 0.000 0.449 4258 S N 0.696 115.878 115.700 -0.864 0.000 2.423 4258 S HA -0.300 4.170 4.470 0.000 0.000 0.238 4258 S C 1.829 175.980 174.600 -0.748 0.000 1.028 4258 S CA 1.790 59.142 58.200 -1.413 0.000 1.000 4258 S CB -0.501 62.324 63.200 -0.626 0.000 0.797 4258 S HN 0.639 nan 8.310 nan 0.000 0.487 4259 K N 0.302 120.408 120.400 -0.489 0.000 2.211 4259 K HA -0.128 4.192 4.320 0.000 0.000 0.204 4259 K C 0.892 177.129 176.600 -0.604 0.000 1.047 4259 K CA 1.418 57.391 56.287 -0.523 0.000 0.935 4259 K CB -0.207 31.905 32.500 -0.647 0.000 0.728 4259 K HN 0.646 nan 8.250 nan 0.000 0.452 4260 Y N -1.118 119.078 120.300 -0.173 0.000 2.467 4260 Y HA 0.131 4.681 4.550 0.000 0.000 0.250 4260 Y C -0.278 175.681 175.900 0.098 0.000 1.155 4260 Y CA -0.860 57.219 58.100 -0.035 0.000 1.249 4260 Y CB 0.207 38.657 38.460 -0.018 0.000 1.146 4260 Y HN -0.140 nan 8.280 nan 0.000 0.524 4261 Y N 2.370 122.721 120.300 0.085 0.000 2.745 4261 Y HA 0.023 4.573 4.550 0.000 0.000 0.335 4261 Y C 0.603 176.523 175.900 0.032 0.000 1.212 4261 Y CA -0.836 57.296 58.100 0.053 0.000 1.535 4261 Y CB -0.443 38.039 38.460 0.036 0.000 1.220 4261 Y HN 0.103 nan 8.280 nan 0.000 0.531 4262 E N 1.706 122.013 120.200 0.179 0.000 2.498 4262 E HA 0.031 4.381 4.350 0.000 0.000 0.252 4262 E C 0.120 176.760 176.600 0.067 0.000 1.025 4262 E CA 0.267 56.722 56.400 0.093 0.000 0.938 4262 E CB 0.051 29.782 29.700 0.053 0.000 0.947 4262 E HN 0.428 nan 8.360 nan 0.000 0.478 4263 T N 3.817 118.402 114.554 0.053 0.000 2.918 4263 T HA 0.178 4.528 4.350 0.000 0.000 0.302 4263 T C 1.175 175.882 174.700 0.013 0.000 1.045 4263 T CA -0.601 61.521 62.100 0.036 0.000 1.114 4263 T CB 0.321 69.205 68.868 0.027 0.000 0.965 4263 T HN 0.643 nan 8.240 nan 0.000 0.540 4264 I N 0.000 120.572 120.570 0.004 0.000 2.984 4264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 4264 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 4264 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 4264 I HN 0.000 nan 8.210 nan 0.000 0.494