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_D 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 ATHSVQLPGG LGDKSGGMRE 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 0.000 176.691 176.600 0.151 0.000 0.988 4003 K CA 0.000 56.367 56.287 0.133 0.000 0.838 4003 K CB 0.000 32.578 32.500 0.130 0.000 1.064 4004 F N 1.626 121.593 119.950 0.029 0.000 2.563 4004 F HA 0.213 4.742 4.527 0.003 0.000 0.363 4004 F C -0.158 175.617 175.800 -0.042 0.000 1.123 4004 F CA -0.280 57.724 58.000 0.006 0.000 1.307 4004 F CB 0.579 39.575 39.000 -0.008 0.000 1.115 4004 F HN 0.456 nan 8.300 nan 0.000 0.592 4005 L N 6.295 127.127 121.223 -0.653 0.000 2.309 4005 L HA 0.614 4.955 4.340 0.003 0.000 0.282 4005 L C -1.286 175.251 176.870 -0.555 0.000 1.036 4005 L CA -0.520 54.046 54.840 -0.456 0.000 0.806 4005 L CB 1.612 43.502 42.059 -0.281 0.000 1.220 4005 L HN 0.372 nan 8.230 nan 0.000 0.429 4006 V N 6.593 126.259 119.914 -0.413 0.000 2.447 4006 V HA 0.417 4.538 4.120 0.003 0.000 0.292 4006 V C -0.253 175.674 176.094 -0.279 0.000 1.021 4006 V CA -0.412 61.670 62.300 -0.364 0.000 0.850 4006 V CB 1.535 33.032 31.823 -0.543 0.000 1.005 4006 V HN 0.563 nan 8.190 nan 0.000 0.426 4007 I N 4.732 125.150 120.570 -0.255 0.000 2.307 4007 I HA 0.773 4.945 4.170 0.003 0.000 0.289 4007 I C 0.432 176.280 176.117 -0.448 0.000 1.021 4007 I CA -0.030 61.071 61.300 -0.331 0.000 1.224 4007 I CB 1.367 39.136 38.000 -0.386 0.000 1.376 4007 I HN 0.691 nan 8.210 nan 0.000 0.470 4008 A N 4.716 127.331 122.820 -0.341 0.000 2.532 4008 A HA 1.042 5.363 4.320 0.003 0.000 0.290 4008 A C -0.223 177.086 177.584 -0.459 0.000 1.143 4008 A CA -0.333 51.499 52.037 -0.342 0.000 0.728 4008 A CB 1.967 20.886 19.000 -0.134 0.000 1.317 4008 A HN 0.923 nan 8.150 nan 0.000 0.414 4009 G N -0.823 107.716 108.800 -0.435 0.000 2.339 4009 G HA2 0.395 4.356 3.960 0.003 0.000 0.381 4009 G HA3 0.395 4.356 3.960 0.003 0.000 0.381 4009 G C -3.529 171.157 174.900 -0.357 0.000 1.400 4009 G CA -0.253 44.470 45.100 -0.629 0.000 1.002 4009 G HN 0.762 nan 8.290 nan 0.000 0.633 4010 P HA 0.092 nan 4.420 nan 0.000 0.271 4010 P C 0.807 178.093 177.300 -0.022 0.000 1.218 4010 P CA -0.239 62.843 63.100 -0.031 0.000 0.780 4010 P CB 1.107 32.849 31.700 0.071 0.000 0.901 4011 N N 2.014 120.744 118.700 0.050 0.000 2.036 4011 N HA -0.157 4.585 4.740 0.003 0.000 0.195 4011 N C 0.232 175.804 175.510 0.104 0.000 1.037 4011 N CA 1.286 54.384 53.050 0.080 0.000 0.855 4011 N CB -0.062 38.481 38.487 0.093 0.000 1.033 4011 N HN 0.559 nan 8.380 nan 0.000 0.423 4012 A N 0.053 122.970 122.820 0.162 0.000 2.380 4012 A HA 0.582 4.903 4.320 0.003 0.000 0.315 4012 A C -0.171 177.584 177.584 0.285 0.000 1.101 4012 A CA -0.645 51.524 52.037 0.220 0.000 0.771 4012 A CB 1.006 20.197 19.000 0.318 0.000 1.287 4012 A HN 0.228 nan 8.150 nan 0.000 0.436 4013 I N 2.283 123.045 120.570 0.321 0.000 2.366 4013 I HA 0.003 4.174 4.170 0.003 0.000 0.302 4013 I C 0.884 177.313 176.117 0.520 0.000 1.194 4013 I CA 0.342 61.882 61.300 0.399 0.000 1.667 4013 I CB -0.357 37.906 38.000 0.440 0.000 1.501 4013 I HN 0.845 nan 8.210 nan 0.000 0.776 4014 E N 2.714 123.172 120.200 0.430 0.000 2.268 4014 E HA -0.083 4.268 4.350 0.003 0.000 0.195 4014 E C 0.303 177.182 176.600 0.464 0.000 0.995 4014 E CA 0.568 57.203 56.400 0.391 0.000 0.836 4014 E CB 0.172 29.957 29.700 0.143 0.000 0.763 4014 E HN 0.738 nan 8.360 nan 0.000 0.491 4015 S N -1.184 114.774 115.700 0.430 0.000 2.714 4015 S HA -0.006 4.466 4.470 0.003 0.000 0.297 4015 S C 0.260 175.045 174.600 0.308 0.000 0.993 4015 S CA -0.692 57.750 58.200 0.402 0.000 0.844 4015 S CB 0.752 64.090 63.200 0.230 0.000 1.043 4015 S HN 0.228 nan 8.310 nan 0.000 0.457 4016 E N 1.157 121.500 120.200 0.239 0.000 2.265 4016 E HA -0.204 4.148 4.350 0.003 0.000 0.196 4016 E C 1.358 178.010 176.600 0.087 0.000 0.996 4016 E CA 1.283 57.731 56.400 0.080 0.000 0.832 4016 E CB -0.178 29.474 29.700 -0.080 0.000 0.756 4016 E HN 0.794 nan 8.360 nan 0.000 0.491 4017 E N 0.598 120.860 120.200 0.104 0.000 2.077 4017 E HA -0.207 4.145 4.350 0.003 0.000 0.193 4017 E C 2.061 178.708 176.600 0.080 0.000 0.989 4017 E CA 1.007 57.453 56.400 0.077 0.000 0.800 4017 E CB -0.036 29.706 29.700 0.071 0.000 0.746 4017 E HN 0.363 nan 8.360 nan 0.000 0.452 4018 L N 0.882 122.165 121.223 0.101 0.000 2.027 4018 L HA -0.135 4.207 4.340 0.003 0.000 0.206 4018 L C 2.170 179.116 176.870 0.126 0.000 1.074 4018 L CA 1.482 56.366 54.840 0.073 0.000 0.745 4018 L CB -0.402 41.706 42.059 0.082 0.000 0.898 4018 L HN 0.217 nan 8.230 nan 0.000 0.433 4019 L N -1.059 120.285 121.223 0.201 0.000 2.042 4019 L HA -0.272 4.070 4.340 0.003 0.000 0.210 4019 L C 2.578 179.503 176.870 0.092 0.000 1.076 4019 L CA 1.509 56.532 54.840 0.304 0.000 0.749 4019 L CB -0.773 41.438 42.059 0.253 0.000 0.893 4019 L HN 0.351 nan 8.230 nan 0.000 0.432 4020 L N -0.209 121.069 121.223 0.092 0.000 2.056 4020 L HA -0.210 4.132 4.340 0.003 0.000 0.207 4020 L C 2.742 179.700 176.870 0.148 0.000 1.078 4020 L CA 1.243 56.203 54.840 0.199 0.000 0.749 4020 L CB -0.484 41.663 42.059 0.148 0.000 0.901 4020 L HN 0.274 nan 8.230 nan 0.000 0.433 4021 K N 0.128 120.573 120.400 0.076 0.000 2.057 4021 K HA -0.149 4.172 4.320 0.003 0.000 0.207 4021 K C 1.951 178.535 176.600 -0.027 0.000 1.049 4021 K CA 1.357 57.658 56.287 0.023 0.000 0.931 4021 K CB 0.107 32.609 32.500 0.003 0.000 0.714 4021 K HN 0.095 nan 8.250 nan 0.000 0.440 4022 V N 0.364 120.294 119.914 0.027 0.000 2.407 4022 V HA -0.090 4.032 4.120 0.003 0.000 0.245 4022 V C 2.380 178.494 176.094 0.033 0.000 1.041 4022 V CA 1.927 64.272 62.300 0.074 0.000 1.040 4022 V CB -0.585 31.366 31.823 0.213 0.000 0.671 4022 V HN 0.571 nan 8.190 nan 0.000 0.455 4023 G N -0.623 108.114 108.800 -0.105 0.000 2.462 4023 G HA2 -0.280 3.682 3.960 0.003 0.000 0.220 4023 G HA3 -0.280 3.682 3.960 0.003 0.000 0.220 4023 G C 1.473 175.630 174.900 -1.239 0.000 1.121 4023 G CA 0.986 45.714 45.100 -0.619 0.000 0.758 4023 G HN 0.583 nan 8.290 nan 0.000 0.559 4024 E N 0.147 119.732 120.200 -1.025 0.000 2.028 4024 E HA -0.160 4.192 4.350 0.003 0.000 0.191 4024 E C 2.302 178.638 176.600 -0.439 0.000 0.988 4024 E CA 1.309 57.215 56.400 -0.824 0.000 0.799 4024 E CB -0.114 29.450 29.700 -0.227 0.000 0.755 4024 E HN 0.364 nan 8.360 nan 0.000 0.447 4025 E N 0.911 120.959 120.200 -0.255 0.000 2.058 4025 E HA -0.181 4.171 4.350 0.003 0.000 0.194 4025 E C 1.983 178.486 176.600 -0.160 0.000 0.997 4025 E CA 1.503 57.814 56.400 -0.148 0.000 0.801 4025 E CB -0.364 29.290 29.700 -0.077 0.000 0.746 4025 E HN 0.399 nan 8.360 nan 0.000 0.450 4026 I N 0.263 120.737 120.570 -0.160 0.000 2.163 4026 I HA -0.299 3.873 4.170 0.003 0.000 0.243 4026 I C 2.377 178.320 176.117 -0.290 0.000 1.085 4026 I CA 1.465 62.683 61.300 -0.136 0.000 1.347 4026 I CB -0.399 37.618 38.000 0.028 0.000 1.044 4026 I HN 0.125 nan 8.210 nan 0.000 0.408 4027 K N 1.543 121.744 120.400 -0.331 0.000 2.032 4027 K HA -0.241 4.080 4.320 0.003 0.000 0.209 4027 K C 2.183 178.641 176.600 -0.236 0.000 1.048 4027 K CA 1.695 57.817 56.287 -0.276 0.000 0.927 4027 K CB -0.385 31.944 32.500 -0.286 0.000 0.712 4027 K HN 0.094 nan 8.250 nan 0.000 0.441 4028 R N -0.353 120.023 120.500 -0.208 0.000 2.094 4028 R HA -0.138 4.204 4.340 0.003 0.000 0.239 4028 R C 1.982 178.171 176.300 -0.185 0.000 1.137 4028 R CA 1.815 57.823 56.100 -0.153 0.000 0.943 4028 R CB -0.437 29.795 30.300 -0.113 0.000 0.850 4028 R HN 0.162 nan 8.270 nan 0.000 0.433 4029 L N 0.568 121.670 121.223 -0.201 0.000 2.187 4029 L HA -0.113 4.229 4.340 0.003 0.000 0.213 4029 L C 2.457 179.047 176.870 -0.467 0.000 1.100 4029 L CA 1.664 56.417 54.840 -0.145 0.000 0.765 4029 L CB -1.011 41.027 42.059 -0.036 0.000 0.904 4029 L HN 0.216 nan 8.230 nan 0.000 0.437 4030 S N -1.093 114.148 115.700 -0.764 0.000 2.402 4030 S HA -0.130 4.341 4.470 0.003 0.000 0.229 4030 S C 1.853 176.315 174.600 -0.230 0.000 1.021 4030 S CA 0.937 58.685 58.200 -0.752 0.000 0.974 4030 S CB 0.006 62.931 63.200 -0.458 0.000 0.800 4030 S HN 0.436 nan 8.310 nan 0.000 0.484 4031 E N 0.892 120.980 120.200 -0.188 0.000 2.170 4031 E HA 0.019 4.370 4.350 0.003 0.000 0.191 4031 E C 1.935 178.454 176.600 -0.134 0.000 0.981 4031 E CA 0.567 56.901 56.400 -0.110 0.000 0.830 4031 E CB -0.234 29.408 29.700 -0.098 0.000 0.775 4031 E HN 0.539 nan 8.360 nan 0.000 0.470 4032 K N -0.028 120.232 120.400 -0.232 0.000 2.103 4032 K HA -0.015 4.306 4.320 0.003 0.000 0.204 4032 K C 0.041 176.316 176.600 -0.541 0.000 1.052 4032 K CA 0.611 56.630 56.287 -0.446 0.000 0.945 4032 K CB 0.150 32.241 32.500 -0.680 0.000 0.722 4032 K HN -0.067 nan 8.250 nan 0.000 0.443 4033 F N 1.473 121.467 119.950 0.074 0.000 2.334 4033 F HA 0.306 4.834 4.527 0.002 0.000 0.343 4033 F C 0.569 176.501 175.800 0.220 0.000 1.136 4033 F CA -0.845 57.264 58.000 0.182 0.000 1.237 4033 F CB 1.279 40.478 39.000 0.331 0.000 1.525 4033 F HN -0.255 nan 8.300 nan 0.000 0.528 4034 K N 0.544 121.076 120.400 0.221 0.000 2.442 4034 K HA -0.142 4.179 4.320 0.003 0.000 0.198 4034 K C 1.696 178.423 176.600 0.212 0.000 1.042 4034 K CA 0.695 57.093 56.287 0.185 0.000 0.958 4034 K CB 0.149 32.707 32.500 0.096 0.000 0.766 4034 K HN 0.413 nan 8.250 nan 0.000 0.474 4035 E N 0.477 120.819 120.200 0.238 0.000 2.442 4035 E HA -0.003 4.349 4.350 0.003 0.000 0.195 4035 E C -0.337 176.392 176.600 0.215 0.000 1.030 4035 E CA 0.078 56.596 56.400 0.196 0.000 0.869 4035 E CB 0.401 30.201 29.700 0.167 0.000 0.857 4035 E HN -0.165 nan 8.360 nan 0.000 0.505 4036 V N 1.483 121.572 119.914 0.293 0.000 2.472 4036 V HA 0.260 4.382 4.120 0.003 0.000 0.290 4036 V C -0.009 176.201 176.094 0.194 0.000 1.037 4036 V CA -0.802 61.607 62.300 0.182 0.000 0.908 4036 V CB 1.640 33.471 31.823 0.013 0.000 0.985 4036 V HN 0.070 nan 8.190 nan 0.000 0.454 4037 E N 3.589 123.814 120.200 0.042 0.000 2.046 4037 E HA 0.364 4.715 4.350 0.003 0.000 0.279 4037 E C -1.297 175.292 176.600 -0.019 0.000 0.989 4037 E CA -0.443 56.014 56.400 0.095 0.000 0.798 4037 E CB 0.442 30.177 29.700 0.059 0.000 1.086 4037 E HN 0.493 nan 8.360 nan 0.000 0.399 4038 F N 2.581 122.561 119.950 0.051 0.000 2.371 4038 F HA 0.379 4.907 4.527 0.002 0.000 0.329 4038 F C 0.173 175.983 175.800 0.016 0.000 1.107 4038 F CA -0.626 57.391 58.000 0.028 0.000 1.137 4038 F CB 1.341 40.370 39.000 0.049 0.000 1.214 4038 F HN 0.091 nan 8.300 nan 0.000 0.536 4039 V N 2.855 122.861 119.914 0.154 0.000 2.655 4039 V HA 0.199 4.320 4.120 0.003 0.000 0.301 4039 V C -0.984 175.160 176.094 0.083 0.000 1.082 4039 V CA -0.987 61.367 62.300 0.090 0.000 0.899 4039 V CB 1.725 33.533 31.823 -0.026 0.000 1.014 4039 V HN 0.543 nan 8.190 nan 0.000 0.429 4040 F N 5.430 125.379 119.950 -0.001 0.000 2.456 4040 F HA 0.579 5.107 4.527 0.002 0.000 0.358 4040 F C 0.253 176.025 175.800 -0.046 0.000 1.095 4040 F CA 0.324 58.312 58.000 -0.021 0.000 1.216 4040 F CB 0.596 39.603 39.000 0.011 0.000 1.125 4040 F HN 0.419 nan 8.300 nan 0.000 0.549 4041 K N 4.426 124.462 120.400 -0.607 0.000 2.427 4041 K HA 0.587 4.909 4.320 0.003 0.000 0.252 4041 K C -1.726 174.600 176.600 -0.456 0.000 0.931 4041 K CA -0.470 55.576 56.287 -0.403 0.000 0.793 4041 K CB 1.853 34.097 32.500 -0.427 0.000 1.211 4041 K HN 0.666 nan 8.250 nan 0.000 0.426 4042 S N 1.424 117.031 115.700 -0.156 0.000 2.583 4042 S HA 0.279 4.751 4.470 0.003 0.000 0.294 4042 S C -1.689 172.943 174.600 0.052 0.000 1.121 4042 S CA -0.518 57.656 58.200 -0.043 0.000 0.910 4042 S CB 0.936 64.157 63.200 0.035 0.000 1.102 4042 S HN 0.506 nan 8.310 nan 0.000 0.451 4043 S N 3.622 119.340 115.700 0.030 0.000 2.513 4043 S HA 0.349 4.820 4.470 0.003 0.000 0.276 4043 S C 0.892 175.502 174.600 0.017 0.000 1.254 4043 S CA -0.543 57.619 58.200 -0.064 0.000 1.053 4043 S CB 0.182 63.326 63.200 -0.094 0.000 0.958 4043 S HN 0.686 nan 8.310 nan 0.000 0.491 4044 F N 0.435 120.466 119.950 0.136 0.000 2.710 4044 F HA 0.439 4.967 4.527 0.002 0.000 0.298 4044 F C 0.405 176.253 175.800 0.080 0.000 1.137 4044 F CA -0.407 57.681 58.000 0.147 0.000 1.444 4044 F CB -0.079 39.010 39.000 0.148 0.000 1.111 4044 F HN 0.435 nan 8.300 nan 0.000 0.580 4045 D N 0.162 120.426 120.400 -0.227 0.000 2.878 4045 D HA 0.214 4.856 4.640 0.003 0.000 0.211 4045 D C -1.473 174.651 176.300 -0.295 0.000 1.271 4045 D CA -0.618 53.266 54.000 -0.194 0.000 0.845 4045 D CB 1.241 42.009 40.800 -0.053 0.000 1.679 4045 D HN -0.170 nan 8.370 nan 0.000 0.536 4046 K N 2.919 123.168 120.400 -0.252 0.000 2.231 4046 K HA 0.517 4.838 4.320 0.003 0.000 0.255 4046 K C 0.420 176.877 176.600 -0.238 0.000 1.108 4046 K CA -0.356 55.819 56.287 -0.187 0.000 0.997 4046 K CB 0.846 33.281 32.500 -0.109 0.000 1.549 4046 K HN 0.444 nan 8.250 nan 0.000 0.419 4047 A N 2.584 125.162 122.820 -0.403 0.000 2.235 4047 A HA -0.086 4.235 4.320 0.003 0.000 0.208 4047 A C 0.886 178.394 177.584 -0.126 0.000 1.172 4047 A CA 0.536 52.361 52.037 -0.354 0.000 0.786 4047 A CB -0.657 17.935 19.000 -0.679 0.000 0.804 4047 A HN 0.808 nan 8.150 nan 0.000 0.479 4048 N N -1.330 117.344 118.700 -0.043 0.000 2.451 4048 N HA 0.139 4.880 4.740 0.003 0.000 0.271 4048 N C -0.372 175.192 175.510 0.089 0.000 1.410 4048 N CA -0.755 52.343 53.050 0.080 0.000 0.884 4048 N CB 0.560 39.195 38.487 0.247 0.000 1.332 4048 N HN -0.060 nan 8.380 nan 0.000 0.498 4049 R N 0.511 121.026 120.500 0.025 0.000 2.738 4049 R HA 0.148 4.490 4.340 0.003 0.000 0.268 4049 R C 0.973 177.293 176.300 0.033 0.000 1.062 4049 R CA -0.050 56.070 56.100 0.034 0.000 1.158 4049 R CB 0.652 30.958 30.300 0.010 0.000 1.046 4049 R HN 0.187 nan 8.270 nan 0.000 0.493 4050 S N 0.223 115.945 115.700 0.037 0.000 2.371 4050 S HA -0.085 4.387 4.470 0.003 0.000 0.224 4050 S C 1.026 175.612 174.600 -0.024 0.000 1.029 4050 S CA 0.891 59.099 58.200 0.014 0.000 0.978 4050 S CB 0.038 63.252 63.200 0.023 0.000 0.833 4050 S HN 0.624 nan 8.310 nan 0.000 0.466 4051 S N 0.227 115.912 115.700 -0.025 0.000 2.508 4051 S HA 0.374 4.846 4.470 0.003 0.000 0.284 4051 S C 0.689 175.240 174.600 -0.082 0.000 1.192 4051 S CA -0.682 57.473 58.200 -0.075 0.000 1.070 4051 S CB 0.914 64.086 63.200 -0.046 0.000 1.004 4051 S HN 0.188 nan 8.310 nan 0.000 0.493 4052 I N 4.360 124.825 120.570 -0.174 0.000 2.756 4052 I HA -0.029 4.142 4.170 0.003 0.000 0.262 4052 I C 1.430 177.550 176.117 0.004 0.000 1.225 4052 I CA 1.690 62.922 61.300 -0.114 0.000 1.472 4052 I CB -0.291 37.618 38.000 -0.152 0.000 1.094 4052 I HN 0.851 nan 8.210 nan 0.000 0.454 4053 H N -1.387 117.689 119.070 0.010 0.000 2.548 4053 H HA 0.262 4.820 4.556 0.004 0.000 0.265 4053 H C 0.939 176.288 175.328 0.036 0.000 0.969 4053 H CA -0.227 55.833 56.048 0.020 0.000 1.155 4053 H CB 0.159 29.933 29.762 0.020 0.000 1.394 4053 H HN 0.190 nan 8.280 nan 0.000 0.570 4054 S N 0.952 116.732 115.700 0.135 0.000 2.601 4054 S HA 0.050 4.522 4.470 0.003 0.000 0.271 4054 S C -0.230 174.442 174.600 0.120 0.000 1.305 4054 S CA -0.749 57.524 58.200 0.122 0.000 1.022 4054 S CB 0.688 63.940 63.200 0.086 0.000 0.940 4054 S HN 0.204 nan 8.310 nan 0.000 0.525 4055 F N 2.402 122.357 119.950 0.007 0.000 2.602 4055 F HA 0.085 4.613 4.527 0.001 0.000 0.367 4055 F C 1.307 177.088 175.800 -0.032 0.000 1.126 4055 F CA 0.543 58.531 58.000 -0.020 0.000 1.321 4055 F CB 0.419 39.405 39.000 -0.023 0.000 1.094 4055 F HN 0.610 nan 8.300 nan 0.000 0.594 4056 R N 2.708 122.658 120.500 -0.916 0.000 2.302 4056 R HA 0.476 4.818 4.340 0.003 0.000 0.187 4056 R C 0.425 176.157 176.300 -0.947 0.000 0.904 4056 R CA 0.080 55.766 56.100 -0.691 0.000 1.105 4056 R CB 0.445 30.522 30.300 -0.371 0.000 1.239 4056 R HN 0.885 nan 8.270 nan 0.000 0.620 4057 G N -0.451 107.581 108.800 -1.281 0.000 2.369 4057 G HA2 -0.033 3.928 3.960 0.003 0.000 0.293 4057 G HA3 -0.033 3.928 3.960 0.003 0.000 0.293 4057 G C -1.321 173.240 174.900 -0.565 0.000 1.301 4057 G CA -0.889 43.715 45.100 -0.827 0.000 0.913 4057 G HN 0.333 nan 8.290 nan 0.000 0.540 4058 H N 0.155 119.233 119.070 0.013 0.000 2.488 4058 H HA 0.523 5.081 4.556 0.003 0.000 0.294 4058 H C 1.080 176.455 175.328 0.079 0.000 1.088 4058 H CA 0.748 56.779 56.048 -0.028 0.000 1.086 4058 H CB 0.546 30.121 29.762 -0.311 0.000 1.569 4058 H HN 1.734 nan 8.280 nan 0.000 0.548 4059 G N 0.303 109.224 108.800 0.202 0.000 2.712 4059 G HA2 -0.251 3.710 3.960 0.003 0.000 0.686 4059 G HA3 -0.251 3.710 3.960 0.003 0.000 0.686 4059 G C 0.446 175.463 174.900 0.196 0.000 1.321 4059 G CA -0.228 44.997 45.100 0.208 0.000 0.813 4059 G HN 0.386 nan 8.290 nan 0.000 0.599 4060 L N 0.320 121.551 121.223 0.013 0.000 2.042 4060 L HA -0.010 4.331 4.340 0.003 0.000 0.210 4060 L C 2.655 179.422 176.870 -0.171 0.000 1.076 4060 L CA 2.763 57.352 54.840 -0.418 0.000 0.749 4060 L CB -0.247 41.517 42.059 -0.493 0.000 0.893 4060 L HN 0.953 nan 8.230 nan 0.000 0.432 4061 E N -0.889 119.311 120.200 0.001 0.000 2.012 4061 E HA -0.354 3.998 4.350 0.003 0.000 0.197 4061 E C 2.175 178.826 176.600 0.085 0.000 1.007 4061 E CA 2.024 58.449 56.400 0.041 0.000 0.816 4061 E CB -0.557 29.191 29.700 0.080 0.000 0.762 4061 E HN 0.580 nan 8.360 nan 0.000 0.451 4062 Y N 0.758 121.086 120.300 0.048 0.000 2.081 4062 Y HA -0.205 4.347 4.550 0.003 0.000 0.280 4062 Y C 2.150 178.110 175.900 0.099 0.000 1.163 4062 Y CA 2.362 60.509 58.100 0.079 0.000 1.135 4062 Y CB -0.879 37.660 38.460 0.131 0.000 0.970 4062 Y HN 0.185 nan 8.280 nan 0.000 0.498 4063 G N -0.461 108.503 108.800 0.273 0.000 2.514 4063 G HA2 -0.294 3.668 3.960 0.003 0.000 0.217 4063 G HA3 -0.294 3.668 3.960 0.003 0.000 0.217 4063 G C 1.733 176.681 174.900 0.080 0.000 1.198 4063 G CA 1.803 47.045 45.100 0.237 0.000 0.780 4063 G HN 0.373 nan 8.290 nan 0.000 0.565 4064 V N 1.188 121.098 119.914 -0.008 0.000 2.392 4064 V HA -0.219 3.903 4.120 0.003 0.000 0.249 4064 V C 2.688 178.762 176.094 -0.033 0.000 1.059 4064 V CA 2.372 64.658 62.300 -0.023 0.000 1.051 4064 V CB -0.457 31.323 31.823 -0.071 0.000 0.658 4064 V HN 0.503 nan 8.190 nan 0.000 0.455 4065 K N 0.470 120.824 120.400 -0.075 0.000 2.002 4065 K HA -0.185 4.137 4.320 0.003 0.000 0.209 4065 K C 2.243 178.760 176.600 -0.138 0.000 1.048 4065 K CA 1.660 57.878 56.287 -0.114 0.000 0.930 4065 K CB -0.372 32.031 32.500 -0.161 0.000 0.714 4065 K HN 0.400 nan 8.250 nan 0.000 0.438 4066 A N 1.597 124.298 122.820 -0.199 0.000 1.908 4066 A HA -0.139 4.183 4.320 0.003 0.000 0.218 4066 A C 2.175 179.733 177.584 -0.043 0.000 1.181 4066 A CA 1.453 53.397 52.037 -0.154 0.000 0.627 4066 A CB -0.646 18.267 19.000 -0.146 0.000 0.818 4066 A HN 0.362 nan 8.150 nan 0.000 0.445 4067 L N -1.465 119.770 121.223 0.021 0.000 2.093 4067 L HA -0.157 4.184 4.340 0.003 0.000 0.208 4067 L C 2.865 179.737 176.870 0.003 0.000 1.085 4067 L CA 1.222 56.101 54.840 0.065 0.000 0.755 4067 L CB -0.496 41.639 42.059 0.126 0.000 0.904 4067 L HN 0.372 nan 8.230 nan 0.000 0.435 4068 R N 0.299 120.786 120.500 -0.022 0.000 2.070 4068 R HA -0.204 4.137 4.340 0.003 0.000 0.233 4068 R C 2.354 178.613 176.300 -0.068 0.000 1.137 4068 R CA 1.516 57.593 56.100 -0.037 0.000 0.945 4068 R CB -0.177 30.097 30.300 -0.043 0.000 0.845 4068 R HN 0.057 nan 8.270 nan 0.000 0.430 4069 K N 0.542 120.887 120.400 -0.092 0.000 2.034 4069 K HA -0.159 4.162 4.320 0.003 0.000 0.214 4069 K C 1.834 178.338 176.600 -0.160 0.000 1.051 4069 K CA 1.733 57.943 56.287 -0.128 0.000 0.931 4069 K CB -0.541 31.883 32.500 -0.128 0.000 0.715 4069 K HN -0.010 nan 8.250 nan 0.000 0.446 4070 V N 0.868 120.699 119.914 -0.138 0.000 2.343 4070 V HA -0.234 3.888 4.120 0.003 0.000 0.247 4070 V C 2.448 178.502 176.094 -0.066 0.000 1.051 4070 V CA 2.210 64.432 62.300 -0.130 0.000 1.036 4070 V CB -0.513 31.076 31.823 -0.389 0.000 0.654 4070 V HN 0.431 nan 8.190 nan 0.000 0.451 4071 K N -0.144 120.222 120.400 -0.058 0.000 2.148 4071 K HA -0.184 4.138 4.320 0.003 0.000 0.204 4071 K C 2.070 178.651 176.600 -0.033 0.000 1.050 4071 K CA 1.597 57.876 56.287 -0.013 0.000 0.942 4071 K CB -0.006 32.498 32.500 0.006 0.000 0.724 4071 K HN 0.614 nan 8.250 nan 0.000 0.446 4072 E N 0.004 120.158 120.200 -0.077 0.000 2.060 4072 E HA -0.152 4.199 4.350 0.003 0.000 0.189 4072 E C 1.893 178.402 176.600 -0.152 0.000 0.974 4072 E CA 0.779 57.123 56.400 -0.093 0.000 0.808 4072 E CB 0.071 29.714 29.700 -0.094 0.000 0.768 4072 E HN 0.362 nan 8.360 nan 0.000 0.453 4073 E N -0.149 119.889 120.200 -0.270 0.000 2.152 4073 E HA -0.126 4.226 4.350 0.003 0.000 0.192 4073 E C 1.004 177.268 176.600 -0.560 0.000 0.983 4073 E CA 0.838 56.949 56.400 -0.481 0.000 0.818 4073 E CB 0.184 29.442 29.700 -0.736 0.000 0.758 4073 E HN 0.152 nan 8.360 nan 0.000 0.467 4074 F N -0.938 118.953 119.950 -0.099 0.000 2.724 4074 F HA 0.348 4.876 4.527 0.002 0.000 0.306 4074 F C 1.291 177.052 175.800 -0.065 0.000 1.100 4074 F CA 0.431 58.376 58.000 -0.092 0.000 1.255 4074 F CB 0.976 39.899 39.000 -0.129 0.000 1.072 4074 F HN 0.067 nan 8.300 nan 0.000 0.589 4075 G N 1.974 110.822 108.800 0.081 0.000 2.273 4075 G HA2 -0.290 3.671 3.960 0.003 0.000 0.280 4075 G HA3 -0.290 3.671 3.960 0.003 0.000 0.280 4075 G C -0.195 174.753 174.900 0.079 0.000 1.047 4075 G CA 0.023 45.157 45.100 0.057 0.000 0.869 4075 G HN 0.292 nan 8.290 nan 0.000 0.502 4076 L N -0.657 120.623 121.223 0.094 0.000 2.331 4076 L HA 0.500 4.842 4.340 0.003 0.000 0.275 4076 L C 1.046 177.979 176.870 0.106 0.000 1.022 4076 L CA -1.108 53.796 54.840 0.106 0.000 0.812 4076 L CB 1.360 43.489 42.059 0.117 0.000 1.257 4076 L HN 0.031 nan 8.230 nan 0.000 0.435 4077 K N 2.132 122.601 120.400 0.114 0.000 2.276 4077 K HA 0.375 4.696 4.320 0.003 0.000 0.259 4077 K C -0.687 175.986 176.600 0.122 0.000 1.001 4077 K CA -0.262 56.083 56.287 0.096 0.000 0.927 4077 K CB 0.769 33.317 32.500 0.079 0.000 0.969 4077 K HN 0.286 nan 8.250 nan 0.000 0.490 4078 I N 0.702 121.333 120.570 0.101 0.000 2.785 4078 I HA 0.280 4.451 4.170 0.003 0.000 0.302 4078 I C 0.010 176.170 176.117 0.072 0.000 1.069 4078 I CA -0.410 60.967 61.300 0.129 0.000 1.045 4078 I CB 1.916 39.997 38.000 0.136 0.000 1.236 4078 I HN 0.558 nan 8.210 nan 0.000 0.429 4079 T N 2.753 117.344 114.554 0.062 0.000 2.993 4079 T HA 0.628 4.980 4.350 0.003 0.000 0.312 4079 T C -1.006 173.710 174.700 0.027 0.000 1.115 4079 T CA -0.210 61.899 62.100 0.014 0.000 1.027 4079 T CB 1.544 70.385 68.868 -0.045 0.000 1.116 4079 T HN 0.860 nan 8.240 nan 0.000 0.464 4080 T N 2.383 116.955 114.554 0.030 0.000 2.802 4080 T HA 0.550 4.902 4.350 0.003 0.000 0.311 4080 T C -2.097 172.577 174.700 -0.043 0.000 1.405 4080 T CA -0.719 61.397 62.100 0.027 0.000 1.016 4080 T CB 1.507 70.466 68.868 0.151 0.000 1.352 4080 T HN 0.782 nan 8.240 nan 0.000 0.498 4081 D N 2.581 122.880 120.400 -0.168 0.000 2.181 4081 D HA 0.519 5.160 4.640 0.003 0.000 0.248 4081 D C 0.255 176.249 176.300 -0.511 0.000 1.020 4081 D CA -0.669 53.150 54.000 -0.301 0.000 0.891 4081 D CB 1.212 41.814 40.800 -0.330 0.000 1.187 4081 D HN 0.785 nan 8.370 nan 0.000 0.443 4082 I N -1.949 118.343 120.570 -0.464 0.000 2.707 4082 I HA 0.475 4.647 4.170 0.003 0.000 0.309 4082 I C -0.383 175.307 176.117 -0.712 0.000 1.001 4082 I CA -0.920 60.102 61.300 -0.463 0.000 1.129 4082 I CB 1.779 39.658 38.000 -0.201 0.000 1.308 4082 I HN 0.322 nan 8.210 nan 0.000 0.466 4083 H N 0.679 119.686 119.070 -0.105 0.000 3.205 4083 H HA 0.430 4.988 4.556 0.003 0.000 0.252 4083 H C -0.500 174.792 175.328 -0.060 0.000 1.015 4083 H CA -0.208 55.796 56.048 -0.073 0.000 1.192 4083 H CB 0.682 30.414 29.762 -0.050 0.000 1.474 4083 H HN 0.593 nan 8.280 nan 0.000 0.484 4084 E N -0.147 120.013 120.200 -0.067 0.000 2.340 4084 E HA 0.274 4.626 4.350 0.003 0.000 0.273 4084 E C 0.119 176.613 176.600 -0.177 0.000 0.891 4084 E CA -0.339 56.023 56.400 -0.063 0.000 0.757 4084 E CB 2.495 32.234 29.700 0.065 0.000 1.231 4084 E HN -0.023 nan 8.360 nan 0.000 0.439 4085 S N 1.642 117.341 115.700 -0.003 0.000 2.389 4085 S HA -0.192 4.279 4.470 0.003 0.000 0.231 4085 S C 1.496 176.120 174.600 0.041 0.000 1.052 4085 S CA 1.901 60.119 58.200 0.029 0.000 1.053 4085 S CB -0.255 63.004 63.200 0.100 0.000 0.886 4085 S HN 0.737 nan 8.310 nan 0.000 0.456 4086 W N 1.648 122.979 121.300 0.051 0.000 2.525 4086 W HA -0.017 4.644 4.660 0.002 0.000 0.259 4086 W C 1.059 177.605 176.519 0.044 0.000 1.253 4086 W CA 0.569 57.939 57.345 0.042 0.000 1.262 4086 W CB -0.714 28.769 29.460 0.038 0.000 1.122 4086 W HN 0.419 nan 8.180 nan 0.000 0.607 4087 Q N 0.740 120.154 119.800 -0.642 0.000 2.424 4087 Q HA 0.086 4.427 4.340 0.003 0.000 0.204 4087 Q C 2.594 178.471 176.000 -0.204 0.000 0.933 4087 Q CA 0.861 56.308 55.803 -0.593 0.000 0.929 4087 Q CB -0.105 28.185 28.738 -0.747 0.000 1.037 4087 Q HN 0.268 nan 8.270 nan 0.000 0.511 4088 A N 2.098 124.845 122.820 -0.122 0.000 1.841 4088 A HA -0.268 4.053 4.320 0.003 0.000 0.216 4088 A C 2.116 179.691 177.584 -0.014 0.000 1.199 4088 A CA 1.653 53.660 52.037 -0.050 0.000 0.621 4088 A CB -0.599 18.386 19.000 -0.024 0.000 0.835 4088 A HN 0.321 nan 8.150 nan 0.000 0.445 4089 E N -0.049 120.160 120.200 0.016 0.000 2.049 4089 E HA -0.188 4.164 4.350 0.003 0.000 0.198 4089 E C -0.325 176.291 176.600 0.027 0.000 1.007 4089 E CA 2.180 58.598 56.400 0.031 0.000 0.809 4089 E CB -1.123 28.610 29.700 0.056 0.000 0.749 4089 E HN 0.479 nan 8.360 nan 0.000 0.450 4090 P HA -0.086 nan 4.420 nan 0.000 0.216 4090 P C 1.918 179.210 177.300 -0.014 0.000 1.153 4090 P CA 1.006 64.120 63.100 0.023 0.000 0.848 4090 P CB -0.121 31.615 31.700 0.060 0.000 0.787 4091 V N 0.990 120.880 119.914 -0.040 0.000 2.515 4091 V HA -0.161 3.960 4.120 0.003 0.000 0.250 4091 V C 2.687 178.784 176.094 0.006 0.000 1.058 4091 V CA 1.907 64.190 62.300 -0.028 0.000 1.064 4091 V CB -1.706 30.117 31.823 -0.001 0.000 0.675 4091 V HN 0.097 nan 8.190 nan 0.000 0.461 4092 A N -0.526 122.297 122.820 0.005 0.000 2.259 4092 A HA -0.134 4.187 4.320 0.003 0.000 0.212 4092 A C 1.998 179.591 177.584 0.015 0.000 1.178 4092 A CA 1.033 53.078 52.037 0.013 0.000 0.734 4092 A CB -0.332 18.675 19.000 0.012 0.000 0.774 4092 A HN 0.533 nan 8.150 nan 0.000 0.481 4093 E N -0.771 119.436 120.200 0.011 0.000 2.299 4093 E HA -0.002 4.349 4.350 0.003 0.000 0.193 4093 E C 1.436 178.044 176.600 0.013 0.000 0.998 4093 E CA 1.108 57.514 56.400 0.011 0.000 0.851 4093 E CB 0.127 29.830 29.700 0.006 0.000 0.795 4093 E HN 0.473 nan 8.360 nan 0.000 0.492 4094 V N -0.315 119.610 119.914 0.019 0.000 3.431 4094 V HA 0.270 4.392 4.120 0.003 0.000 0.255 4094 V C 0.766 176.885 176.094 0.043 0.000 1.403 4094 V CA 0.334 62.650 62.300 0.027 0.000 1.101 4094 V CB 0.534 32.374 31.823 0.028 0.000 0.891 4094 V HN 0.048 nan 8.190 nan 0.000 0.446 4095 A N 0.793 123.640 122.820 0.045 0.000 2.347 4095 A HA 0.259 4.580 4.320 0.003 0.000 0.287 4095 A C 0.910 178.515 177.584 0.035 0.000 1.199 4095 A CA -0.087 51.979 52.037 0.048 0.000 0.851 4095 A CB -0.068 18.961 19.000 0.050 0.000 1.118 4095 A HN 0.354 nan 8.150 nan 0.000 0.525 4096 D N 1.719 122.140 120.400 0.035 0.000 2.183 4096 D HA 0.015 4.656 4.640 0.003 0.000 0.203 4096 D C 0.206 176.518 176.300 0.020 0.000 0.969 4096 D CA 1.515 55.534 54.000 0.031 0.000 0.842 4096 D CB 0.244 41.065 40.800 0.035 0.000 0.957 4096 D HN 0.586 nan 8.370 nan 0.000 0.484 4097 I N 1.476 122.046 120.570 -0.001 0.000 2.478 4097 I HA 0.253 4.424 4.170 0.003 0.000 0.287 4097 I C -0.419 175.683 176.117 -0.024 0.000 1.042 4097 I CA -0.578 60.705 61.300 -0.028 0.000 1.067 4097 I CB 2.652 40.581 38.000 -0.118 0.000 1.233 4097 I HN -0.308 nan 8.210 nan 0.000 0.431 4098 I N 5.813 126.375 120.570 -0.013 0.000 2.325 4098 I HA 0.201 4.373 4.170 0.003 0.000 0.291 4098 I C 0.184 176.274 176.117 -0.045 0.000 1.019 4098 I CA -0.191 61.096 61.300 -0.022 0.000 1.302 4098 I CB 1.189 39.180 38.000 -0.015 0.000 1.401 4098 I HN 0.608 nan 8.210 nan 0.000 0.485 4099 Q N 6.778 126.537 119.800 -0.070 0.000 2.241 4099 Q HA 0.411 4.752 4.340 0.003 0.000 0.254 4099 Q C -1.157 174.761 176.000 -0.135 0.000 0.917 4099 Q CA -0.750 54.995 55.803 -0.096 0.000 0.919 4099 Q CB 1.496 30.181 28.738 -0.089 0.000 1.237 4099 Q HN 0.487 nan 8.270 nan 0.000 0.434 4100 I N 6.247 126.742 120.570 -0.126 0.000 2.312 4100 I HA 0.342 4.514 4.170 0.003 0.000 0.290 4100 I C -2.184 173.837 176.117 -0.160 0.000 1.008 4100 I CA -2.661 58.562 61.300 -0.129 0.000 1.226 4100 I CB 0.796 38.749 38.000 -0.078 0.000 1.371 4100 I HN 0.539 nan 8.210 nan 0.000 0.468 4101 P HA 0.042 nan 4.420 nan 0.000 0.267 4101 P C 0.672 177.863 177.300 -0.182 0.000 1.200 4101 P CA 0.160 63.143 63.100 -0.196 0.000 0.772 4101 P CB 0.892 32.522 31.700 -0.117 0.000 0.855 4102 A N 2.817 125.450 122.820 -0.312 0.000 1.873 4102 A HA -0.242 4.079 4.320 0.003 0.000 0.218 4102 A C 1.720 179.261 177.584 -0.073 0.000 1.193 4102 A CA 1.870 53.720 52.037 -0.311 0.000 0.629 4102 A CB -1.766 16.942 19.000 -0.487 0.000 0.826 4102 A HN 0.521 nan 8.150 nan 0.000 0.447 4103 F N -0.210 119.771 119.950 0.052 0.000 2.250 4103 F HA -0.045 4.484 4.527 0.002 0.000 0.301 4103 F C 1.680 177.600 175.800 0.200 0.000 1.077 4103 F CA 0.636 58.765 58.000 0.215 0.000 1.348 4103 F CB -0.630 38.445 39.000 0.125 0.000 1.040 4103 F HN 0.098 nan 8.300 nan 0.000 0.509 4104 L N -0.337 121.038 121.223 0.255 0.000 2.700 4104 L HA 0.082 4.424 4.340 0.003 0.000 0.234 4104 L C 1.950 178.886 176.870 0.109 0.000 1.156 4104 L CA -0.069 54.867 54.840 0.160 0.000 0.946 4104 L CB -0.778 41.338 42.059 0.095 0.000 1.216 4104 L HN 0.274 nan 8.230 nan 0.000 0.493 4105 C N -1.168 118.200 119.300 0.114 0.000 2.430 4105 C HA -0.018 4.443 4.460 0.003 0.000 0.288 4105 C C 2.170 177.209 174.990 0.081 0.000 1.448 4105 C CA 0.021 59.068 59.018 0.048 0.000 1.784 4105 C CB -0.899 26.822 27.740 -0.032 0.000 1.776 4105 C HN 0.480 nan 8.230 nan 0.000 0.547 4106 R N -0.213 120.372 120.500 0.142 0.000 2.437 4106 R HA 0.150 4.491 4.340 0.003 0.000 0.257 4106 R C 0.083 176.419 176.300 0.060 0.000 0.927 4106 R CA -0.048 56.113 56.100 0.102 0.000 1.078 4106 R CB -0.083 30.300 30.300 0.137 0.000 1.161 4106 R HN 0.539 nan 8.270 nan 0.000 0.529 4107 Q N 1.578 121.415 119.800 0.061 0.000 2.431 4107 Q HA 0.073 4.414 4.340 0.003 0.000 0.234 4107 Q C 0.785 176.808 176.000 0.037 0.000 1.203 4107 Q CA 0.330 56.160 55.803 0.045 0.000 0.902 4107 Q CB 0.712 29.480 28.738 0.050 0.000 1.455 4107 Q HN 0.070 nan 8.270 nan 0.000 0.515 4108 T N 1.616 116.189 114.554 0.033 0.000 2.592 4108 T HA -0.213 4.139 4.350 0.003 0.000 0.267 4108 T C 0.922 175.650 174.700 0.046 0.000 1.060 4108 T CA 1.944 64.065 62.100 0.036 0.000 1.167 4108 T CB 0.035 68.921 68.868 0.029 0.000 0.863 4108 T HN 0.505 nan 8.240 nan 0.000 0.431 4109 D N 0.653 121.081 120.400 0.047 0.000 2.182 4109 D HA -0.042 4.600 4.640 0.003 0.000 0.201 4109 D C 2.005 178.331 176.300 0.043 0.000 0.986 4109 D CA 0.527 54.559 54.000 0.052 0.000 0.847 4109 D CB -0.426 40.407 40.800 0.055 0.000 0.942 4109 D HN 0.197 nan 8.370 nan 0.000 0.467 4110 L N 0.450 121.693 121.223 0.033 0.000 2.093 4110 L HA -0.049 4.292 4.340 0.003 0.000 0.208 4110 L C 2.142 179.017 176.870 0.009 0.000 1.085 4110 L CA 1.153 56.001 54.840 0.014 0.000 0.755 4110 L CB -0.375 41.688 42.059 0.006 0.000 0.904 4110 L HN -0.010 nan 8.230 nan 0.000 0.435 4111 L N -1.528 119.707 121.223 0.021 0.000 2.056 4111 L HA -0.209 4.132 4.340 0.003 0.000 0.207 4111 L C 2.428 179.319 176.870 0.034 0.000 1.078 4111 L CA 1.145 55.999 54.840 0.023 0.000 0.749 4111 L CB -0.493 41.584 42.059 0.031 0.000 0.901 4111 L HN 0.260 nan 8.230 nan 0.000 0.433 4112 L N -0.508 120.745 121.223 0.049 0.000 2.056 4112 L HA -0.171 4.171 4.340 0.003 0.000 0.207 4112 L C 2.860 179.749 176.870 0.031 0.000 1.078 4112 L CA 1.087 55.959 54.840 0.054 0.000 0.749 4112 L CB -0.743 41.363 42.059 0.079 0.000 0.901 4112 L HN 0.232 nan 8.230 nan 0.000 0.433 4113 A N 0.065 122.903 122.820 0.029 0.000 1.933 4113 A HA -0.133 4.189 4.320 0.003 0.000 0.218 4113 A C 2.512 180.102 177.584 0.010 0.000 1.175 4113 A CA 1.679 53.729 52.037 0.022 0.000 0.628 4113 A CB -0.591 18.424 19.000 0.024 0.000 0.814 4113 A HN 0.397 nan 8.150 nan 0.000 0.444 4114 A N -0.370 122.452 122.820 0.004 0.000 1.929 4114 A HA 0.290 4.612 4.320 0.003 0.000 0.216 4114 A C 2.309 179.899 177.584 0.009 0.000 1.176 4114 A CA 1.622 53.658 52.037 -0.001 0.000 0.628 4114 A CB -0.735 18.259 19.000 -0.009 0.000 0.816 4114 A HN 1.041 nan 8.150 nan 0.000 0.444 4115 A N -0.864 121.964 122.820 0.015 0.000 2.206 4115 A HA 0.072 4.393 4.320 0.003 0.000 0.211 4115 A C 1.879 179.465 177.584 0.003 0.000 1.158 4115 A CA 1.366 53.412 52.037 0.015 0.000 0.761 4115 A CB -0.299 18.714 19.000 0.022 0.000 0.801 4115 A HN 0.505 nan 8.150 nan 0.000 0.473 4116 K N -0.053 120.348 120.400 0.002 0.000 2.361 4116 K HA -0.035 4.286 4.320 0.003 0.000 0.194 4116 K C 1.595 178.196 176.600 0.002 0.000 1.032 4116 K CA 1.137 57.421 56.287 -0.005 0.000 1.048 4116 K CB -0.005 32.494 32.500 -0.003 0.000 0.842 4116 K HN 0.480 nan 8.250 nan 0.000 0.526 4117 T N -3.037 111.521 114.554 0.007 0.000 3.118 4117 T HA 0.123 4.474 4.350 0.003 0.000 0.260 4117 T C 1.423 176.130 174.700 0.012 0.000 1.139 4117 T CA 0.693 62.800 62.100 0.011 0.000 1.085 4117 T CB 0.019 68.894 68.868 0.012 0.000 0.934 4117 T HN 0.347 nan 8.240 nan 0.000 0.518 4118 G N 1.540 110.347 108.800 0.011 0.000 2.212 4118 G HA2 -0.275 3.687 3.960 0.003 0.000 0.266 4118 G HA3 -0.275 3.687 3.960 0.003 0.000 0.266 4118 G C 0.462 175.377 174.900 0.023 0.000 0.978 4118 G CA 0.092 45.200 45.100 0.014 0.000 0.632 4118 G HN 0.610 nan 8.290 nan 0.000 0.537 4119 R N 0.678 121.193 120.500 0.025 0.000 2.738 4119 R HA 0.664 5.006 4.340 0.003 0.000 0.275 4119 R C 0.854 177.183 176.300 0.048 0.000 1.121 4119 R CA 0.327 56.447 56.100 0.034 0.000 1.207 4119 R CB -0.161 30.155 30.300 0.027 0.000 1.141 4119 R HN 0.722 nan 8.270 nan 0.000 0.571 4120 A N 0.612 123.471 122.820 0.064 0.000 2.316 4120 A HA 0.473 4.794 4.320 0.003 0.000 0.284 4120 A C -0.447 177.190 177.584 0.089 0.000 1.115 4120 A CA -0.504 51.600 52.037 0.110 0.000 0.812 4120 A CB 0.781 19.882 19.000 0.168 0.000 1.064 4120 A HN 0.311 nan 8.150 nan 0.000 0.489 4121 V N 2.822 122.811 119.914 0.126 0.000 2.487 4121 V HA 0.336 4.458 4.120 0.003 0.000 0.298 4121 V C -0.018 176.156 176.094 0.134 0.000 1.028 4121 V CA -0.731 61.619 62.300 0.084 0.000 0.860 4121 V CB 1.612 33.468 31.823 0.055 0.000 0.991 4121 V HN 0.972 nan 8.190 nan 0.000 0.427 4122 N N 3.733 122.457 118.700 0.041 0.000 2.476 4122 N HA 0.499 5.241 4.740 0.003 0.000 0.257 4122 N C -1.178 174.319 175.510 -0.022 0.000 0.970 4122 N CA -0.420 52.648 53.050 0.030 0.000 0.938 4122 N CB 1.628 40.046 38.487 -0.114 0.000 1.144 4122 N HN 0.452 nan 8.380 nan 0.000 0.500 4123 V N 3.828 123.740 119.914 -0.003 0.000 2.432 4123 V HA 0.227 4.349 4.120 0.003 0.000 0.275 4123 V C 0.348 176.373 176.094 -0.114 0.000 1.043 4123 V CA -0.653 61.613 62.300 -0.057 0.000 0.925 4123 V CB 1.115 32.919 31.823 -0.032 0.000 0.985 4123 V HN 0.573 nan 8.190 nan 0.000 0.466 4124 K N 4.011 124.302 120.400 -0.183 0.000 2.349 4124 K HA 0.186 4.507 4.320 0.003 0.000 0.288 4124 K C 0.094 176.549 176.600 -0.241 0.000 1.058 4124 K CA -0.199 55.930 56.287 -0.264 0.000 0.953 4124 K CB 0.756 33.044 32.500 -0.353 0.000 0.997 4124 K HN 0.617 nan 8.250 nan 0.000 0.477 4125 K N 1.774 122.031 120.400 -0.239 0.000 2.412 4125 K HA 0.074 4.395 4.320 0.003 0.000 0.284 4125 K C 0.311 176.688 176.600 -0.372 0.000 1.046 4125 K CA -0.095 56.039 56.287 -0.255 0.000 0.999 4125 K CB 0.401 32.775 32.500 -0.210 0.000 0.941 4125 K HN 0.699 nan 8.250 nan 0.000 0.474 4126 G N 3.237 111.724 108.800 -0.522 0.000 2.414 4126 G HA2 -0.099 3.862 3.960 0.003 0.000 0.236 4126 G HA3 -0.099 3.862 3.960 0.003 0.000 0.236 4126 G C 0.181 174.585 174.900 -0.827 0.000 1.293 4126 G CA -0.393 44.144 45.100 -0.938 0.000 0.869 4126 G HN 0.812 nan 8.290 nan 0.000 0.556 4127 Q N 0.661 120.127 119.800 -0.556 0.000 2.508 4127 Q HA -0.026 4.315 4.340 0.003 0.000 0.214 4127 Q C 1.454 177.372 176.000 -0.137 0.000 0.979 4127 Q CA 1.226 56.897 55.803 -0.221 0.000 0.911 4127 Q CB -0.148 28.605 28.738 0.025 0.000 0.969 4127 Q HN 0.814 nan 8.270 nan 0.000 0.504 4128 F N -3.230 116.729 119.950 0.015 0.000 2.678 4128 F HA 0.392 4.921 4.527 0.002 0.000 0.305 4128 F C 0.114 175.891 175.800 -0.039 0.000 1.090 4128 F CA -0.937 57.064 58.000 0.001 0.000 1.272 4128 F CB 0.077 39.089 39.000 0.020 0.000 1.060 4128 F HN -0.143 nan 8.300 nan 0.000 0.576 4129 L N 1.801 122.855 121.223 -0.283 0.000 2.325 4129 L HA 0.791 5.133 4.340 0.003 0.000 0.279 4129 L C 0.167 176.882 176.870 -0.258 0.000 1.054 4129 L CA -1.038 53.689 54.840 -0.187 0.000 0.804 4129 L CB 1.339 43.227 42.059 -0.286 0.000 1.200 4129 L HN 0.207 nan 8.230 nan 0.000 0.436 4130 A N 5.200 127.822 122.820 -0.331 0.000 2.302 4130 A HA 0.592 4.913 4.320 0.003 0.000 0.285 4130 A C -1.915 175.236 177.584 -0.723 0.000 1.105 4130 A CA -1.212 50.423 52.037 -0.670 0.000 0.816 4130 A CB 0.070 18.486 19.000 -0.973 0.000 1.067 4130 A HN 0.727 nan 8.150 nan 0.000 0.489 4131 P HA -0.208 nan 4.420 nan 0.000 0.215 4131 P C 1.010 178.295 177.300 -0.026 0.000 1.163 4131 P CA 2.340 65.242 63.100 -0.329 0.000 0.894 4131 P CB -0.183 31.383 31.700 -0.223 0.000 0.791 4132 W N -0.457 120.971 121.300 0.213 0.000 2.468 4132 W HA -0.037 4.625 4.660 0.003 0.000 0.262 4132 W C 1.000 177.565 176.519 0.076 0.000 1.241 4132 W CA 0.635 58.153 57.345 0.288 0.000 1.232 4132 W CB -1.782 27.802 29.460 0.208 0.000 1.124 4132 W HN -0.080 nan 8.180 nan 0.000 0.597 4133 D N 0.814 121.181 120.400 -0.055 0.000 2.347 4133 D HA -0.116 4.526 4.640 0.003 0.000 0.215 4133 D C 2.138 178.367 176.300 -0.118 0.000 0.976 4133 D CA 1.924 55.887 54.000 -0.061 0.000 0.884 4133 D CB -0.413 40.331 40.800 -0.093 0.000 0.915 4133 D HN 0.380 nan 8.370 nan 0.000 0.526 4134 T N -1.671 112.824 114.554 -0.098 0.000 3.072 4134 T HA -0.061 4.291 4.350 0.003 0.000 0.266 4134 T C 1.736 176.206 174.700 -0.383 0.000 1.127 4134 T CA 0.521 62.553 62.100 -0.115 0.000 1.107 4134 T CB 0.160 69.072 68.868 0.074 0.000 0.910 4134 T HN 0.050 nan 8.240 nan 0.000 0.513 4135 K N 1.591 121.520 120.400 -0.786 0.000 2.032 4135 K HA -0.139 4.182 4.320 0.003 0.000 0.209 4135 K C 2.147 178.392 176.600 -0.591 0.000 1.048 4135 K CA 1.785 57.284 56.287 -1.314 0.000 0.927 4135 K CB -0.351 31.236 32.500 -1.523 0.000 0.712 4135 K HN 0.519 nan 8.250 nan 0.000 0.441 4136 N N -0.252 118.235 118.700 -0.356 0.000 2.244 4136 N HA -0.131 4.611 4.740 0.003 0.000 0.183 4136 N C 1.649 177.069 175.510 -0.150 0.000 1.016 4136 N CA 0.856 53.783 53.050 -0.204 0.000 0.866 4136 N CB 0.132 38.540 38.487 -0.132 0.000 0.980 4136 N HN -0.023 nan 8.380 nan 0.000 0.430 4137 V N 0.740 120.564 119.914 -0.149 0.000 2.343 4137 V HA -0.184 3.937 4.120 0.003 0.000 0.247 4137 V C 2.189 178.242 176.094 -0.068 0.000 1.051 4137 V CA 1.319 63.568 62.300 -0.084 0.000 1.036 4137 V CB -0.370 31.412 31.823 -0.069 0.000 0.654 4137 V HN 0.151 nan 8.190 nan 0.000 0.451 4138 V N -0.155 119.691 119.914 -0.113 0.000 2.379 4138 V HA -0.248 3.874 4.120 0.003 0.000 0.245 4138 V C 2.408 178.481 176.094 -0.035 0.000 1.044 4138 V CA 2.101 64.367 62.300 -0.057 0.000 1.036 4138 V CB -0.602 31.184 31.823 -0.061 0.000 0.664 4138 V HN 0.647 nan 8.190 nan 0.000 0.453 4139 E N 0.438 120.591 120.200 -0.078 0.000 2.118 4139 E HA -0.263 4.089 4.350 0.003 0.000 0.195 4139 E C 2.224 178.839 176.600 0.024 0.000 0.992 4139 E CA 1.392 57.771 56.400 -0.035 0.000 0.804 4139 E CB -0.013 29.637 29.700 -0.084 0.000 0.741 4139 E HN 0.586 nan 8.360 nan 0.000 0.458 4140 K N 0.093 120.499 120.400 0.009 0.000 2.025 4140 K HA -0.110 4.211 4.320 0.003 0.000 0.207 4140 K C 2.286 178.962 176.600 0.127 0.000 1.049 4140 K CA 1.162 57.488 56.287 0.066 0.000 0.933 4140 K CB -0.110 32.408 32.500 0.029 0.000 0.714 4140 K HN 0.194 nan 8.250 nan 0.000 0.438 4141 L N 1.193 122.459 121.223 0.072 0.000 2.046 4141 L HA -0.202 4.139 4.340 0.003 0.000 0.208 4141 L C 2.320 179.235 176.870 0.075 0.000 1.077 4141 L CA 1.370 56.249 54.840 0.067 0.000 0.747 4141 L CB -0.302 41.783 42.059 0.045 0.000 0.896 4141 L HN 0.142 nan 8.230 nan 0.000 0.432 4142 K N -0.686 119.763 120.400 0.081 0.000 2.097 4142 K HA -0.204 4.117 4.320 0.003 0.000 0.206 4142 K C 2.069 178.736 176.600 0.112 0.000 1.049 4142 K CA 1.430 57.765 56.287 0.079 0.000 0.933 4142 K CB -0.227 32.318 32.500 0.075 0.000 0.717 4142 K HN 0.108 nan 8.250 nan 0.000 0.442 4143 F N 1.116 121.064 119.950 -0.004 0.000 2.186 4143 F HA -0.035 4.493 4.527 0.002 0.000 0.299 4143 F C 1.873 177.674 175.800 0.002 0.000 1.090 4143 F CA 1.411 59.410 58.000 -0.002 0.000 1.307 4143 F CB -0.388 38.608 39.000 -0.006 0.000 1.019 4143 F HN -0.045 nan 8.300 nan 0.000 0.489 4144 G N -1.083 107.736 108.800 0.031 0.000 2.848 4144 G HA2 0.269 4.231 3.960 0.003 0.000 0.208 4144 G HA3 0.269 4.231 3.960 0.003 0.000 0.208 4144 G C 1.359 176.214 174.900 -0.075 0.000 1.152 4144 G CA 0.369 45.435 45.100 -0.057 0.000 0.789 4144 G HN 0.958 nan 8.290 nan 0.000 0.531 4145 G N -1.443 107.316 108.800 -0.068 0.000 2.175 4145 G HA2 0.102 4.064 3.960 0.003 0.000 0.244 4145 G HA3 0.102 4.064 3.960 0.003 0.000 0.244 4145 G C 0.566 175.459 174.900 -0.011 0.000 0.982 4145 G CA 0.216 45.287 45.100 -0.048 0.000 0.641 4145 G HN 1.331 nan 8.290 nan 0.000 0.527 4146 A N -0.278 122.547 122.820 0.009 0.000 2.407 4146 A HA 0.718 5.039 4.320 0.003 0.000 0.248 4146 A C 1.135 178.733 177.584 0.023 0.000 1.082 4146 A CA 1.175 53.225 52.037 0.023 0.000 0.785 4146 A CB 0.433 19.454 19.000 0.036 0.000 1.020 4146 A HN 0.401 nan 8.150 nan 0.000 0.489 4147 K N 0.249 120.665 120.400 0.026 0.000 2.443 4147 K HA 0.113 4.435 4.320 0.003 0.000 0.200 4147 K C 0.211 176.818 176.600 0.012 0.000 1.278 4147 K CA 0.209 56.507 56.287 0.018 0.000 0.925 4147 K CB 0.541 33.051 32.500 0.017 0.000 1.225 4147 K HN 0.791 nan 8.250 nan 0.000 0.514 4148 E N 2.214 122.433 120.200 0.032 0.000 2.035 4148 E HA 0.273 4.625 4.350 0.003 0.000 0.271 4148 E C -1.191 175.447 176.600 0.062 0.000 0.953 4148 E CA -0.208 56.207 56.400 0.025 0.000 0.777 4148 E CB 0.423 30.189 29.700 0.110 0.000 1.104 4148 E HN 0.105 nan 8.360 nan 0.000 0.408 4149 I N 4.270 124.809 120.570 -0.052 0.000 2.474 4149 I HA 0.348 4.519 4.170 0.003 0.000 0.294 4149 I C -1.013 175.042 176.117 -0.103 0.000 1.005 4149 I CA -0.903 60.410 61.300 0.022 0.000 1.113 4149 I CB 1.101 39.117 38.000 0.025 0.000 1.289 4149 I HN 0.452 nan 8.210 nan 0.000 0.436 4150 Y N 5.368 125.673 120.300 0.009 0.000 2.499 4150 Y HA 0.659 5.211 4.550 0.003 0.000 0.347 4150 Y C -0.527 175.370 175.900 -0.006 0.000 0.987 4150 Y CA -0.878 57.222 58.100 -0.000 0.000 1.044 4150 Y CB 1.838 40.287 38.460 -0.018 0.000 1.245 4150 Y HN 0.258 nan 8.280 nan 0.000 0.461 4151 L N 2.274 123.588 121.223 0.152 0.000 2.356 4151 L HA 0.605 4.947 4.340 0.003 0.000 0.277 4151 L C -0.753 176.134 176.870 0.029 0.000 0.996 4151 L CA -0.572 54.311 54.840 0.071 0.000 0.822 4151 L CB 2.169 44.283 42.059 0.092 0.000 1.256 4151 L HN 0.640 nan 8.230 nan 0.000 0.413 4152 T N 1.192 115.714 114.554 -0.054 0.000 2.770 4152 T HA 0.213 4.565 4.350 0.003 0.000 0.283 4152 T C -0.334 174.271 174.700 -0.158 0.000 0.988 4152 T CA -0.457 61.572 62.100 -0.119 0.000 0.957 4152 T CB 1.494 70.217 68.868 -0.243 0.000 0.930 4152 T HN 0.413 nan 8.240 nan 0.000 0.443 4153 E N 2.876 123.017 120.200 -0.098 0.000 2.257 4153 E HA 0.233 4.584 4.350 0.003 0.000 0.278 4153 E C 0.510 177.002 176.600 -0.180 0.000 1.049 4153 E CA -0.399 55.943 56.400 -0.098 0.000 0.876 4153 E CB 0.428 30.138 29.700 0.017 0.000 1.035 4153 E HN 0.625 nan 8.360 nan 0.000 0.419 4154 R N 3.043 123.410 120.500 -0.221 0.000 2.615 4154 R HA 0.490 4.832 4.340 0.003 0.000 0.448 4154 R C 0.104 176.299 176.300 -0.175 0.000 1.009 4154 R CA -0.205 55.744 56.100 -0.252 0.000 1.111 4154 R CB 0.073 30.166 30.300 -0.346 0.000 1.461 4154 R HN 0.649 nan 8.270 nan 0.000 0.587 4155 G N -0.013 108.695 108.800 -0.153 0.000 2.663 4155 G HA2 -0.027 3.934 3.960 0.003 0.000 0.686 4155 G HA3 -0.027 3.934 3.960 0.003 0.000 0.686 4155 G C -0.860 173.963 174.900 -0.129 0.000 1.246 4155 G CA -0.455 44.569 45.100 -0.127 0.000 0.795 4155 G HN 0.178 nan 8.290 nan 0.000 0.627 4156 T N 0.950 115.446 114.554 -0.097 0.000 2.893 4156 T HA 0.659 5.011 4.350 0.003 0.000 0.291 4156 T C 0.471 175.188 174.700 0.028 0.000 1.028 4156 T CA -0.042 62.019 62.100 -0.066 0.000 0.995 4156 T CB 1.663 70.478 68.868 -0.088 0.000 1.051 4156 T HN 0.869 nan 8.240 nan 0.000 0.470 4157 T N 3.073 117.666 114.554 0.065 0.000 2.792 4157 T HA 0.153 4.505 4.350 0.003 0.000 0.286 4157 T C -0.740 174.067 174.700 0.178 0.000 0.970 4157 T CA 0.449 62.623 62.100 0.122 0.000 1.187 4157 T CB -0.548 68.396 68.868 0.126 0.000 0.915 4157 T HN 0.396 nan 8.240 nan 0.000 0.529 4158 F N 4.210 124.154 119.950 -0.010 0.000 2.552 4158 F HA 0.533 5.061 4.527 0.002 0.000 0.369 4158 F C 0.736 176.509 175.800 -0.045 0.000 1.112 4158 F CA -0.125 57.856 58.000 -0.032 0.000 1.129 4158 F CB -0.113 38.868 39.000 -0.032 0.000 1.360 4158 F HN 0.912 nan 8.300 nan 0.000 0.473 4159 G N 3.175 111.770 108.800 -0.342 0.000 2.645 4159 G HA2 -0.292 3.669 3.960 0.003 0.000 0.246 4159 G HA3 -0.292 3.669 3.960 0.003 0.000 0.246 4159 G C -1.297 173.473 174.900 -0.215 0.000 1.322 4159 G CA -0.431 44.404 45.100 -0.442 0.000 0.898 4159 G HN 0.540 nan 8.290 nan 0.000 0.573 4160 Y N 1.539 121.800 120.300 -0.065 0.000 2.310 4160 Y HA 0.440 4.992 4.550 0.003 0.000 0.326 4160 Y C 1.430 177.335 175.900 0.008 0.000 1.151 4160 Y CA -0.531 57.559 58.100 -0.017 0.000 1.195 4160 Y CB 0.861 39.308 38.460 -0.020 0.000 1.210 4160 Y HN 0.641 nan 8.280 nan 0.000 0.483 4161 N N 2.119 120.945 118.700 0.211 0.000 2.725 4161 N HA -0.318 4.423 4.740 0.003 0.000 0.251 4161 N C -0.817 174.768 175.510 0.126 0.000 1.031 4161 N CA 1.010 54.143 53.050 0.138 0.000 0.720 4161 N CB -1.094 37.458 38.487 0.108 0.000 0.930 4161 N HN 0.900 nan 8.380 nan 0.000 0.543 4162 N N -0.399 118.383 118.700 0.137 0.000 2.555 4162 N HA 0.480 5.221 4.740 0.003 0.000 0.265 4162 N C -1.568 174.044 175.510 0.170 0.000 1.135 4162 N CA -0.521 52.618 53.050 0.149 0.000 0.925 4162 N CB 1.464 40.053 38.487 0.171 0.000 1.662 4162 N HN 0.002 nan 8.380 nan 0.000 0.489 4163 L N 1.932 123.235 121.223 0.133 0.000 2.370 4163 L HA 0.721 5.062 4.340 0.003 0.000 0.266 4163 L C -0.758 176.118 176.870 0.010 0.000 1.002 4163 L CA -1.011 53.881 54.840 0.087 0.000 0.818 4163 L CB 2.098 44.178 42.059 0.035 0.000 1.325 4163 L HN 0.283 nan 8.230 nan 0.000 0.418 4164 V N 2.386 122.252 119.914 -0.082 0.000 2.823 4164 V HA 0.541 4.663 4.120 0.003 0.000 0.312 4164 V C -0.842 175.119 176.094 -0.222 0.000 1.072 4164 V CA -0.507 61.645 62.300 -0.247 0.000 0.937 4164 V CB 2.596 34.062 31.823 -0.596 0.000 1.013 4164 V HN 0.406 nan 8.190 nan 0.000 0.430 4165 V N 5.187 124.950 119.914 -0.252 0.000 2.333 4165 V HA 0.349 4.470 4.120 0.003 0.000 0.274 4165 V C -0.201 175.635 176.094 -0.430 0.000 1.028 4165 V CA -0.423 61.644 62.300 -0.389 0.000 0.851 4165 V CB 1.305 32.786 31.823 -0.570 0.000 1.000 4165 V HN 0.907 nan 8.190 nan 0.000 0.456 4166 D N 4.347 124.548 120.400 -0.331 0.000 2.453 4166 D HA 0.199 4.841 4.640 0.003 0.000 0.223 4166 D C 0.773 176.952 176.300 -0.201 0.000 1.183 4166 D CA -0.329 53.554 54.000 -0.194 0.000 0.933 4166 D CB 0.433 41.152 40.800 -0.136 0.000 1.038 4166 D HN 0.421 nan 8.370 nan 0.000 0.513 4167 F N 1.811 121.708 119.950 -0.088 0.000 2.664 4167 F HA -0.025 4.503 4.527 0.003 0.000 0.297 4167 F C 2.240 178.000 175.800 -0.066 0.000 1.164 4167 F CA 0.434 58.378 58.000 -0.093 0.000 1.472 4167 F CB 0.009 38.938 39.000 -0.119 0.000 1.108 4167 F HN 0.263 nan 8.300 nan 0.000 0.596 4168 R N -0.253 120.299 120.500 0.087 0.000 2.189 4168 R HA -0.119 4.223 4.340 0.003 0.000 0.223 4168 R C 2.483 178.807 176.300 0.040 0.000 1.092 4168 R CA 1.222 57.363 56.100 0.069 0.000 0.989 4168 R CB -0.438 29.913 30.300 0.084 0.000 0.876 4168 R HN 0.353 nan 8.270 nan 0.000 0.457 4169 S N 0.629 116.324 115.700 -0.009 0.000 2.383 4169 S HA -0.116 4.356 4.470 0.003 0.000 0.227 4169 S C 1.864 176.446 174.600 -0.031 0.000 1.026 4169 S CA 0.703 58.882 58.200 -0.036 0.000 0.981 4169 S CB -0.188 62.954 63.200 -0.098 0.000 0.818 4169 S HN 0.052 nan 8.310 nan 0.000 0.472 4170 L N 2.903 124.117 121.223 -0.016 0.000 1.971 4170 L HA -0.011 4.330 4.340 0.003 0.000 0.215 4170 L C -0.325 176.506 176.870 -0.066 0.000 1.072 4170 L CA 2.161 56.988 54.840 -0.021 0.000 0.758 4170 L CB -1.685 40.386 42.059 0.021 0.000 0.889 4170 L HN 0.304 nan 8.230 nan 0.000 0.433 4171 P HA -0.115 nan 4.420 nan 0.000 0.221 4171 P C 2.053 179.263 177.300 -0.150 0.000 1.150 4171 P CA 1.438 64.479 63.100 -0.097 0.000 0.800 4171 P CB 0.128 31.793 31.700 -0.057 0.000 0.787 4172 I N -0.612 119.891 120.570 -0.110 0.000 2.202 4172 I HA -0.172 3.999 4.170 0.003 0.000 0.242 4172 I C 2.683 178.552 176.117 -0.414 0.000 1.091 4172 I CA 1.487 62.695 61.300 -0.153 0.000 1.368 4172 I CB -0.542 37.499 38.000 0.069 0.000 1.058 4172 I HN -0.155 nan 8.210 nan 0.000 0.410 4173 M N 0.092 119.544 119.600 -0.247 0.000 2.394 4173 M HA -0.136 4.345 4.480 0.003 0.000 0.264 4173 M C 2.055 178.052 176.300 -0.505 0.000 1.073 4173 M CA 1.030 56.170 55.300 -0.267 0.000 1.111 4173 M CB -0.287 32.340 32.600 0.046 0.000 1.401 4173 M HN -0.029 nan 8.290 nan 0.000 0.448 4174 K N 1.231 121.412 120.400 -0.366 0.000 2.442 4174 K HA -0.130 4.192 4.320 0.003 0.000 0.198 4174 K C 1.544 177.919 176.600 -0.376 0.000 1.044 4174 K CA 1.336 57.453 56.287 -0.284 0.000 0.948 4174 K CB -0.162 32.222 32.500 -0.193 0.000 0.762 4174 K HN 0.436 nan 8.250 nan 0.000 0.472 4175 Q N -1.182 118.209 119.800 -0.683 0.000 2.364 4175 Q HA -0.096 4.246 4.340 0.003 0.000 0.207 4175 Q C 0.263 176.062 176.000 -0.335 0.000 0.970 4175 Q CA 1.356 56.798 55.803 -0.601 0.000 0.888 4175 Q CB -0.009 28.206 28.738 -0.870 0.000 0.951 4175 Q HN 0.632 nan 8.270 nan 0.000 0.469 4176 W N -2.477 118.821 121.300 -0.004 0.000 1.780 4176 W HA 0.707 5.369 4.660 0.002 0.000 0.256 4176 W C -0.359 176.143 176.519 -0.029 0.000 0.844 4176 W CA -0.430 56.909 57.345 -0.009 0.000 1.227 4176 W CB 0.045 29.508 29.460 0.005 0.000 1.006 4176 W HN -0.092 nan 8.180 nan 0.000 0.493 4177 A N 0.719 123.617 122.820 0.130 0.000 2.583 4177 A HA 0.568 4.890 4.320 0.003 0.000 0.292 4177 A C -1.006 176.547 177.584 -0.050 0.000 1.045 4177 A CA -1.240 50.835 52.037 0.064 0.000 0.672 4177 A CB 0.867 19.967 19.000 0.165 0.000 1.283 4177 A HN 0.053 nan 8.150 nan 0.000 0.419 4178 K N 0.485 120.792 120.400 -0.155 0.000 2.326 4178 K HA 0.473 4.794 4.320 0.003 0.000 0.275 4178 K C -0.626 175.943 176.600 -0.051 0.000 1.018 4178 K CA -0.153 56.025 56.287 -0.181 0.000 0.962 4178 K CB 1.033 33.268 32.500 -0.443 0.000 0.953 4178 K HN 0.378 nan 8.250 nan 0.000 0.475 4179 V N 4.632 124.539 119.914 -0.012 0.000 2.513 4179 V HA 0.379 4.500 4.120 0.003 0.000 0.299 4179 V C -0.139 175.995 176.094 0.067 0.000 1.035 4179 V CA -0.868 61.452 62.300 0.033 0.000 0.889 4179 V CB 1.397 33.218 31.823 -0.003 0.000 0.988 4179 V HN 0.585 nan 8.190 nan 0.000 0.440 4180 I N 3.909 124.530 120.570 0.084 0.000 2.569 4180 I HA 0.402 4.574 4.170 0.003 0.000 0.296 4180 I C -1.001 175.178 176.117 0.103 0.000 1.028 4180 I CA -0.818 60.527 61.300 0.075 0.000 1.082 4180 I CB 1.948 39.979 38.000 0.051 0.000 1.264 4180 I HN 0.699 nan 8.210 nan 0.000 0.429 4181 Y N 4.517 124.833 120.300 0.027 0.000 2.328 4181 Y HA 0.351 4.903 4.550 0.003 0.000 0.337 4181 Y C -0.142 175.790 175.900 0.053 0.000 0.966 4181 Y CA -0.851 57.265 58.100 0.027 0.000 1.136 4181 Y CB 0.924 39.444 38.460 0.100 0.000 1.170 4181 Y HN 0.498 nan 8.280 nan 0.000 0.470 4182 D N 5.144 125.124 120.400 -0.701 0.000 2.374 4182 D HA 0.239 4.880 4.640 0.003 0.000 0.240 4182 D C 0.557 176.309 176.300 -0.913 0.000 1.229 4182 D CA 0.399 54.030 54.000 -0.614 0.000 0.895 4182 D CB 1.346 41.782 40.800 -0.608 0.000 1.046 4182 D HN 0.820 nan 8.370 nan 0.000 0.498 4183 A N 2.937 125.427 122.820 -0.551 0.000 2.067 4183 A HA -0.087 4.234 4.320 0.003 0.000 0.217 4183 A C 1.968 179.517 177.584 -0.059 0.000 1.156 4183 A CA 1.592 53.460 52.037 -0.281 0.000 0.683 4183 A CB -0.229 18.832 19.000 0.103 0.000 0.808 4183 A HN 0.619 nan 8.150 nan 0.000 0.455 4184 T N -3.567 110.966 114.554 -0.034 0.000 2.953 4184 T HA -0.020 4.332 4.350 0.003 0.000 0.247 4184 T C 1.691 176.295 174.700 -0.161 0.000 1.029 4184 T CA 1.319 63.375 62.100 -0.074 0.000 1.144 4184 T CB -0.576 68.226 68.868 -0.109 0.000 0.870 4184 T HN 0.517 nan 8.240 nan 0.000 0.446 4185 H N 1.188 120.198 119.070 -0.100 0.000 2.502 4185 H HA 0.331 4.888 4.556 0.002 0.000 0.283 4185 H C 2.577 177.837 175.328 -0.113 0.000 1.015 4185 H CA 1.096 57.072 56.048 -0.120 0.000 1.298 4185 H CB -0.156 29.483 29.762 -0.204 0.000 1.411 4185 H HN 0.309 nan 8.280 nan 0.000 0.556 4186 S N 0.151 115.827 115.700 -0.040 0.000 2.419 4186 S HA -0.112 4.360 4.470 0.003 0.000 0.233 4186 S C 1.993 176.614 174.600 0.035 0.000 1.016 4186 S CA 1.244 59.428 58.200 -0.027 0.000 0.974 4186 S CB -0.148 63.043 63.200 -0.016 0.000 0.786 4186 S HN 0.477 nan 8.310 nan 0.000 0.492 4187 V N 0.361 120.311 119.914 0.060 0.000 3.621 4187 V HA 0.222 4.343 4.120 0.003 0.000 0.285 4187 V C 0.502 176.649 176.094 0.088 0.000 1.346 4187 V CA -0.466 61.897 62.300 0.105 0.000 1.104 4187 V CB -0.940 30.992 31.823 0.182 0.000 0.913 4187 V HN 0.515 nan 8.190 nan 0.000 0.432 4188 Q N 1.289 121.118 119.800 0.048 0.000 2.368 4188 Q HA 0.551 4.893 4.340 0.003 0.000 0.237 4188 Q C -0.719 175.321 176.000 0.067 0.000 0.987 4188 Q CA -0.504 55.326 55.803 0.045 0.000 0.896 4188 Q CB 1.373 30.123 28.738 0.020 0.000 1.241 4188 Q HN 0.509 nan 8.270 nan 0.000 0.485 4189 L N 2.639 123.905 121.223 0.072 0.000 2.301 4189 L HA 0.413 4.754 4.340 0.003 0.000 0.278 4189 L C -2.281 174.639 176.870 0.082 0.000 1.022 4189 L CA -2.447 52.443 54.840 0.083 0.000 0.854 4189 L CB 1.295 43.405 42.059 0.084 0.000 1.226 4189 L HN 0.505 nan 8.230 nan 0.000 0.429 4190 P HA -0.056 nan 4.420 nan 0.000 0.258 4190 P C 1.016 178.369 177.300 0.088 0.000 1.172 4190 P CA 0.760 63.925 63.100 0.108 0.000 0.762 4190 P CB 0.610 32.392 31.700 0.138 0.000 0.764 4191 G N 3.485 112.330 108.800 0.076 0.000 2.244 4191 G HA2 -0.323 3.638 3.960 0.003 0.000 0.274 4191 G HA3 -0.323 3.638 3.960 0.003 0.000 0.274 4191 G C 1.278 176.204 174.900 0.044 0.000 1.002 4191 G CA 0.418 45.548 45.100 0.051 0.000 0.740 4191 G HN 0.737 nan 8.290 nan 0.000 0.516 4192 G N -0.919 107.913 108.800 0.053 0.000 2.535 4192 G HA2 0.149 4.111 3.960 0.003 0.000 0.218 4192 G HA3 0.149 4.111 3.960 0.003 0.000 0.218 4192 G C 0.989 175.913 174.900 0.039 0.000 1.122 4192 G CA 0.861 45.991 45.100 0.051 0.000 0.769 4192 G HN 0.538 nan 8.290 nan 0.000 0.549 4193 L N 0.536 121.780 121.223 0.035 0.000 3.154 4193 L HA 0.309 4.650 4.340 0.003 0.000 0.266 4193 L C 1.684 178.568 176.870 0.024 0.000 1.300 4193 L CA 0.686 55.543 54.840 0.029 0.000 1.028 4193 L CB -0.463 41.613 42.059 0.029 0.000 1.412 4193 L HN 0.360 nan 8.230 nan 0.000 0.564 4194 G N 1.867 110.678 108.800 0.019 0.000 5.206 4194 G HA2 -0.388 3.573 3.960 0.003 0.000 0.328 4194 G HA3 -0.388 3.573 3.960 0.003 0.000 0.328 4194 G C 0.669 175.575 174.900 0.010 0.000 1.382 4194 G CA 0.600 45.707 45.100 0.011 0.000 0.994 4194 G HN 0.499 nan 8.290 nan 0.000 0.800 4195 D N 1.580 121.990 120.400 0.017 0.000 2.368 4195 D HA 0.301 4.942 4.640 0.003 0.000 0.218 4195 D C 0.716 177.033 176.300 0.028 0.000 1.112 4195 D CA 0.537 54.547 54.000 0.017 0.000 0.834 4195 D CB 0.490 41.305 40.800 0.026 0.000 0.953 4195 D HN 0.599 nan 8.370 nan 0.000 0.505 4196 K N -0.594 119.826 120.400 0.032 0.000 2.533 4196 K HA 0.416 4.737 4.320 0.003 0.000 0.272 4196 K C -1.256 175.369 176.600 0.042 0.000 0.985 4196 K CA -0.775 55.536 56.287 0.039 0.000 0.876 4196 K CB 2.313 34.836 32.500 0.038 0.000 1.452 4196 K HN -0.247 nan 8.250 nan 0.000 0.439 4197 S N 0.798 116.527 115.700 0.048 0.000 2.448 4197 S HA 0.372 4.844 4.470 0.003 0.000 0.320 4197 S C 0.122 174.747 174.600 0.041 0.000 1.071 4197 S CA -0.772 57.460 58.200 0.053 0.000 1.113 4197 S CB 1.262 64.503 63.200 0.069 0.000 0.972 4197 S HN 0.736 nan 8.310 nan 0.000 0.465 4198 G N 1.961 110.787 108.800 0.043 0.000 2.485 4198 G HA2 0.728 4.689 3.960 0.003 0.000 0.260 4198 G HA3 0.728 4.689 3.960 0.003 0.000 0.260 4198 G C 0.189 175.113 174.900 0.040 0.000 1.459 4198 G CA -0.110 45.013 45.100 0.038 0.000 1.060 4198 G HN 1.006 nan 8.290 nan 0.000 0.546 4199 G N -2.430 106.400 108.800 0.049 0.000 2.368 4199 G HA2 0.449 4.410 3.960 0.003 0.000 0.293 4199 G HA3 0.449 4.410 3.960 0.003 0.000 0.293 4199 G C -1.140 173.812 174.900 0.086 0.000 1.467 4199 G CA -0.871 44.268 45.100 0.064 0.000 0.804 4199 G HN 0.537 nan 8.290 nan 0.000 0.535 4200 M N 1.552 121.235 119.600 0.139 0.000 2.065 4200 M HA 0.317 4.798 4.480 0.003 0.000 0.308 4200 M C 1.310 177.678 176.300 0.113 0.000 0.939 4200 M CA -0.665 54.732 55.300 0.162 0.000 0.890 4200 M CB 1.933 34.771 32.600 0.396 0.000 1.383 4200 M HN 0.693 nan 8.290 nan 0.000 0.381 4201 R N 2.213 122.727 120.500 0.022 0.000 2.127 4201 R HA -0.186 4.156 4.340 0.003 0.000 0.238 4201 R C 1.730 178.006 176.300 -0.039 0.000 1.134 4201 R CA 2.473 58.579 56.100 0.009 0.000 0.975 4201 R CB 0.082 30.376 30.300 -0.010 0.000 0.865 4201 R HN 0.784 nan 8.270 nan 0.000 0.447 4202 E N -0.707 119.372 120.200 -0.201 0.000 2.333 4202 E HA -0.209 4.143 4.350 0.003 0.000 0.200 4202 E C 0.718 177.095 176.600 -0.372 0.000 1.010 4202 E CA 1.154 57.342 56.400 -0.354 0.000 0.841 4202 E CB -0.226 29.108 29.700 -0.609 0.000 0.757 4202 E HN 0.415 nan 8.360 nan 0.000 0.508 4203 F N 0.255 120.257 119.950 0.087 0.000 2.695 4203 F HA 0.343 4.871 4.527 0.003 0.000 0.303 4203 F C 1.724 177.612 175.800 0.147 0.000 1.091 4203 F CA -0.581 57.480 58.000 0.101 0.000 1.300 4203 F CB 0.038 39.091 39.000 0.088 0.000 1.071 4203 F HN -0.056 nan 8.300 nan 0.000 0.578 4204 I N -0.414 120.324 120.570 0.280 0.000 2.127 4204 I HA -0.354 3.818 4.170 0.003 0.000 0.241 4204 I C 2.536 178.870 176.117 0.361 0.000 1.075 4204 I CA 1.838 63.304 61.300 0.277 0.000 1.334 4204 I CB -0.485 37.620 38.000 0.176 0.000 1.040 4204 I HN 0.147 nan 8.210 nan 0.000 0.405 4205 F N 2.038 122.064 119.950 0.126 0.000 2.075 4205 F HA -0.170 4.359 4.527 0.003 0.000 0.297 4205 F C -0.339 175.529 175.800 0.113 0.000 1.113 4205 F CA 1.285 59.348 58.000 0.106 0.000 1.218 4205 F CB -1.113 37.923 39.000 0.060 0.000 0.984 4205 F HN -0.003 nan 8.300 nan 0.000 0.472 4206 P HA -0.239 nan 4.420 nan 0.000 0.216 4206 P C 1.706 179.026 177.300 0.035 0.000 1.157 4206 P CA 1.848 64.934 63.100 -0.024 0.000 0.880 4206 P CB -0.134 31.623 31.700 0.094 0.000 0.791 4207 L N -1.907 119.426 121.223 0.183 0.000 2.291 4207 L HA -0.102 4.239 4.340 0.003 0.000 0.214 4207 L C 2.368 179.327 176.870 0.148 0.000 1.120 4207 L CA 0.904 55.868 54.840 0.206 0.000 0.799 4207 L CB -0.636 41.659 42.059 0.393 0.000 0.925 4207 L HN -0.025 nan 8.230 nan 0.000 0.446 4208 I N -0.354 120.392 120.570 0.294 0.000 2.202 4208 I HA -0.253 3.918 4.170 0.003 0.000 0.242 4208 I C 2.700 178.903 176.117 0.142 0.000 1.091 4208 I CA 1.176 62.675 61.300 0.332 0.000 1.368 4208 I CB -0.271 38.000 38.000 0.452 0.000 1.058 4208 I HN 0.222 nan 8.210 nan 0.000 0.410 4209 R N 0.802 121.341 120.500 0.064 0.000 2.105 4209 R HA -0.148 4.194 4.340 0.003 0.000 0.239 4209 R C 2.407 178.628 176.300 -0.131 0.000 1.135 4209 R CA 1.470 57.539 56.100 -0.053 0.000 0.967 4209 R CB -0.452 29.729 30.300 -0.197 0.000 0.861 4209 R HN 0.371 nan 8.270 nan 0.000 0.442 4210 A N 1.383 124.064 122.820 -0.232 0.000 1.873 4210 A HA -0.069 4.252 4.320 0.003 0.000 0.215 4210 A C 2.413 179.708 177.584 -0.482 0.000 1.186 4210 A CA 1.528 53.276 52.037 -0.482 0.000 0.616 4210 A CB -0.596 17.895 19.000 -0.849 0.000 0.823 4210 A HN 0.373 nan 8.150 nan 0.000 0.442 4211 A N 0.039 122.674 122.820 -0.308 0.000 1.908 4211 A HA -0.058 4.263 4.320 0.003 0.000 0.218 4211 A C 2.354 179.926 177.584 -0.020 0.000 1.181 4211 A CA 2.495 54.465 52.037 -0.112 0.000 0.627 4211 A CB -1.302 17.566 19.000 -0.220 0.000 0.818 4211 A HN 1.172 nan 8.150 nan 0.000 0.445 4212 V N -2.558 117.368 119.914 0.021 0.000 2.453 4212 V HA 0.020 4.142 4.120 0.003 0.000 0.247 4212 V C 2.529 178.689 176.094 0.110 0.000 1.048 4212 V CA 1.703 64.047 62.300 0.073 0.000 1.049 4212 V CB -1.455 30.386 31.823 0.031 0.000 0.672 4212 V HN 0.509 nan 8.190 nan 0.000 0.457 4213 A N 0.463 123.301 122.820 0.030 0.000 1.933 4213 A HA -0.062 4.259 4.320 0.003 0.000 0.218 4213 A C 2.372 180.030 177.584 0.124 0.000 1.175 4213 A CA 2.195 54.274 52.037 0.070 0.000 0.628 4213 A CB -0.833 18.135 19.000 -0.053 0.000 0.814 4213 A HN 0.460 nan 8.150 nan 0.000 0.444 4214 V N -0.942 118.957 119.914 -0.025 0.000 2.307 4214 V HA 0.250 4.372 4.120 0.003 0.000 0.245 4214 V C 1.358 177.365 176.094 -0.144 0.000 1.045 4214 V CA 1.412 63.683 62.300 -0.048 0.000 1.024 4214 V CB -1.284 30.491 31.823 -0.079 0.000 0.651 4214 V HN 1.307 nan 8.190 nan 0.000 0.449 4215 G N -0.240 108.398 108.800 -0.271 0.000 3.305 4215 G HA2 0.090 4.052 3.960 0.003 0.000 0.649 4215 G HA3 0.090 4.052 3.960 0.003 0.000 0.649 4215 G C -0.754 173.945 174.900 -0.334 0.000 1.255 4215 G CA -0.650 43.994 45.100 -0.759 0.000 1.137 4215 G HN 1.005 nan 8.290 nan 0.000 0.535 4216 C N 0.518 119.742 119.300 -0.128 0.000 3.171 4216 C HA 0.851 5.312 4.460 0.003 0.000 0.308 4216 C C 0.697 175.763 174.990 0.127 0.000 1.334 4216 C CA -0.664 58.370 59.018 0.027 0.000 1.473 4216 C CB 2.031 29.851 27.740 0.132 0.000 1.866 4216 C HN 0.636 nan 8.230 nan 0.000 0.465 4217 D N 0.495 120.911 120.400 0.028 0.000 2.355 4217 D HA 0.350 4.992 4.640 0.003 0.000 0.218 4217 D C 0.836 176.890 176.300 -0.410 0.000 1.004 4217 D CA 1.435 55.415 54.000 -0.034 0.000 0.880 4217 D CB 0.670 41.453 40.800 -0.028 0.000 0.911 4217 D HN 1.068 nan 8.370 nan 0.000 0.528 4218 G N -0.488 108.015 108.800 -0.496 0.000 2.368 4218 G HA2 0.379 4.340 3.960 0.003 0.000 0.293 4218 G HA3 0.379 4.340 3.960 0.003 0.000 0.293 4218 G C -1.748 172.979 174.900 -0.288 0.000 1.467 4218 G CA -0.571 43.943 45.100 -0.976 0.000 0.804 4218 G HN -0.054 nan 8.290 nan 0.000 0.535 4219 V N 0.373 120.176 119.914 -0.186 0.000 2.715 4219 V HA 0.760 4.881 4.120 0.003 0.000 0.310 4219 V C -1.159 174.978 176.094 0.072 0.000 1.054 4219 V CA -0.701 61.678 62.300 0.132 0.000 0.928 4219 V CB 1.835 33.836 31.823 0.297 0.000 1.007 4219 V HN 0.770 nan 8.190 nan 0.000 0.437 4220 F N 6.676 126.577 119.950 -0.082 0.000 2.477 4220 F HA 0.823 5.351 4.527 0.002 0.000 0.335 4220 F C -0.393 175.346 175.800 -0.101 0.000 1.130 4220 F CA -1.004 56.925 58.000 -0.118 0.000 0.948 4220 F CB 1.475 40.385 39.000 -0.149 0.000 1.154 4220 F HN 0.516 nan 8.300 nan 0.000 0.439 4221 M N 4.382 123.908 119.600 -0.123 0.000 2.277 4221 M HA 0.510 4.992 4.480 0.003 0.000 0.282 4221 M C -1.890 174.303 176.300 -0.179 0.000 1.074 4221 M CA -0.667 54.611 55.300 -0.037 0.000 0.954 4221 M CB 2.311 34.907 32.600 -0.007 0.000 1.672 4221 M HN 0.471 nan 8.290 nan 0.000 0.471 4222 E N 1.930 122.078 120.200 -0.086 0.000 2.283 4222 E HA 0.496 4.847 4.350 0.003 0.000 0.278 4222 E C -0.559 176.002 176.600 -0.065 0.000 1.027 4222 E CA -0.370 55.964 56.400 -0.109 0.000 0.843 4222 E CB 2.086 31.767 29.700 -0.032 0.000 1.062 4222 E HN 0.680 nan 8.360 nan 0.000 0.401 4223 T N 1.736 116.252 114.554 -0.064 0.000 2.916 4223 T HA 0.322 4.673 4.350 0.003 0.000 0.292 4223 T C -1.558 173.184 174.700 0.071 0.000 1.064 4223 T CA -0.569 61.527 62.100 -0.008 0.000 1.011 4223 T CB 1.378 70.227 68.868 -0.031 0.000 1.152 4223 T HN 0.509 nan 8.240 nan 0.000 0.510 4224 H N 1.681 120.732 119.070 -0.031 0.000 3.121 4224 H HA 0.283 4.840 4.556 0.002 0.000 0.337 4224 H C -2.638 172.686 175.328 -0.008 0.000 1.198 4224 H CA -1.120 54.920 56.048 -0.012 0.000 1.274 4224 H CB 2.225 31.979 29.762 -0.013 0.000 1.954 4224 H HN 0.341 nan 8.280 nan 0.000 0.531 4225 P HA -0.120 nan 4.420 nan 0.000 0.215 4225 P C -0.604 176.805 177.300 0.181 0.000 1.163 4225 P CA 1.639 64.763 63.100 0.040 0.000 0.894 4225 P CB 0.370 32.028 31.700 -0.070 0.000 0.791 4226 E N -2.301 118.146 120.200 0.412 0.000 2.873 4226 E HA 0.163 4.514 4.350 0.003 0.000 0.232 4226 E C -2.179 174.442 176.600 0.036 0.000 1.123 4226 E CA -1.673 54.842 56.400 0.192 0.000 0.809 4226 E CB 1.028 30.804 29.700 0.126 0.000 1.366 4226 E HN 0.103 nan 8.360 nan 0.000 0.400 4227 P HA -0.316 nan 4.420 nan 0.000 0.218 4227 P C 1.222 178.410 177.300 -0.186 0.000 1.152 4227 P CA 1.501 64.502 63.100 -0.166 0.000 0.857 4227 P CB 0.159 31.826 31.700 -0.055 0.000 0.787 4228 E N 0.350 120.490 120.200 -0.100 0.000 2.209 4228 E HA -0.202 4.150 4.350 0.003 0.000 0.196 4228 E C 1.136 177.676 176.600 -0.100 0.000 0.993 4228 E CA 1.180 57.534 56.400 -0.077 0.000 0.819 4228 E CB -0.680 28.997 29.700 -0.039 0.000 0.745 4228 E HN 0.293 nan 8.360 nan 0.000 0.477 4229 K N 0.577 120.894 120.400 -0.139 0.000 2.397 4229 K HA 0.316 4.638 4.320 0.003 0.000 0.202 4229 K C 0.054 176.507 176.600 -0.244 0.000 1.022 4229 K CA 0.013 56.222 56.287 -0.129 0.000 1.141 4229 K CB 1.046 33.524 32.500 -0.037 0.000 0.857 4229 K HN 0.112 nan 8.250 nan 0.000 0.514 4230 A N 1.067 123.642 122.820 -0.408 0.000 2.462 4230 A HA 0.133 4.455 4.320 0.003 0.000 0.243 4230 A C 0.850 178.310 177.584 -0.206 0.000 1.076 4230 A CA -0.122 51.640 52.037 -0.458 0.000 0.773 4230 A CB 0.129 18.863 19.000 -0.444 0.000 1.010 4230 A HN 0.327 nan 8.150 nan 0.000 0.493 4231 L N 1.284 122.405 121.223 -0.169 0.000 2.591 4231 L HA 0.160 4.501 4.340 0.003 0.000 0.228 4231 L C 0.846 177.753 176.870 0.062 0.000 1.133 4231 L CA 0.568 55.314 54.840 -0.157 0.000 0.880 4231 L CB -0.040 41.652 42.059 -0.611 0.000 1.033 4231 L HN 0.625 nan 8.230 nan 0.000 0.450 4232 S N 0.012 115.742 115.700 0.051 0.000 2.626 4232 S HA 0.231 4.703 4.470 0.003 0.000 0.275 4232 S C -1.067 173.548 174.600 0.025 0.000 1.175 4232 S CA -0.725 57.531 58.200 0.093 0.000 0.982 4232 S CB 0.595 63.899 63.200 0.174 0.000 1.093 4232 S HN 0.349 nan 8.310 nan 0.000 0.472 4233 D N 2.356 122.763 120.400 0.011 0.000 2.716 4233 D HA -0.171 4.471 4.640 0.003 0.000 0.239 4233 D C 1.060 177.326 176.300 -0.057 0.000 1.125 4233 D CA 0.915 54.898 54.000 -0.029 0.000 0.681 4233 D CB -1.394 39.367 40.800 -0.065 0.000 1.070 4233 D HN 0.648 nan 8.370 nan 0.000 0.432 4234 A N 0.663 123.449 122.820 -0.057 0.000 1.908 4234 A HA -0.129 4.192 4.320 0.003 0.000 0.218 4234 A C 0.191 177.737 177.584 -0.063 0.000 1.181 4234 A CA 1.717 53.703 52.037 -0.085 0.000 0.627 4234 A CB -0.877 18.074 19.000 -0.081 0.000 0.818 4234 A HN 0.363 nan 8.150 nan 0.000 0.445 4235 P HA -0.062 nan 4.420 nan 0.000 0.237 4235 P C 0.888 178.173 177.300 -0.024 0.000 1.178 4235 P CA 1.850 64.936 63.100 -0.024 0.000 0.766 4235 P CB -0.159 31.537 31.700 -0.005 0.000 0.876 4236 T N -4.838 109.689 114.554 -0.045 0.000 2.959 4236 T HA 0.417 4.769 4.350 0.003 0.000 0.254 4236 T C 0.983 175.648 174.700 -0.058 0.000 1.003 4236 T CA -0.039 62.029 62.100 -0.054 0.000 0.950 4236 T CB -0.376 68.429 68.868 -0.104 0.000 1.090 4236 T HN 0.051 nan 8.240 nan 0.000 0.503 4237 A N 1.942 124.727 122.820 -0.059 0.000 2.520 4237 A HA 0.569 4.890 4.320 0.003 0.000 0.245 4237 A C -0.082 177.492 177.584 -0.016 0.000 1.072 4237 A CA -0.371 51.643 52.037 -0.038 0.000 0.761 4237 A CB -0.239 18.734 19.000 -0.046 0.000 1.004 4237 A HN 0.567 nan 8.150 nan 0.000 0.499 4238 L N 5.070 126.289 121.223 -0.007 0.000 2.312 4238 L HA 0.501 4.843 4.340 0.003 0.000 0.281 4238 L C -2.204 174.671 176.870 0.009 0.000 1.070 4238 L CA -1.760 53.076 54.840 -0.006 0.000 0.805 4238 L CB 1.399 43.447 42.059 -0.019 0.000 1.174 4238 L HN 0.393 nan 8.230 nan 0.000 0.434 4239 P HA 0.042 nan 4.420 nan 0.000 0.269 4239 P C 0.620 177.922 177.300 0.004 0.000 1.215 4239 P CA 0.017 63.128 63.100 0.018 0.000 0.780 4239 P CB 0.600 32.305 31.700 0.008 0.000 0.898 4240 L N 1.567 122.795 121.223 0.008 0.000 2.093 4240 L HA -0.173 4.169 4.340 0.003 0.000 0.208 4240 L C 2.249 179.115 176.870 -0.006 0.000 1.085 4240 L CA 1.956 56.793 54.840 -0.005 0.000 0.755 4240 L CB -0.721 41.330 42.059 -0.012 0.000 0.904 4240 L HN 0.454 nan 8.230 nan 0.000 0.435 4241 S N -1.182 114.516 115.700 -0.004 0.000 2.442 4241 S HA -0.225 4.247 4.470 0.003 0.000 0.236 4241 S C 1.711 176.305 174.600 -0.010 0.000 1.007 4241 S CA 0.884 59.082 58.200 -0.003 0.000 0.965 4241 S CB -0.241 62.959 63.200 0.000 0.000 0.773 4241 S HN 0.521 nan 8.310 nan 0.000 0.504 4242 Q N -0.258 119.527 119.800 -0.025 0.000 2.402 4242 Q HA 0.288 4.630 4.340 0.003 0.000 0.206 4242 Q C 1.833 177.785 176.000 -0.080 0.000 0.919 4242 Q CA 0.065 55.835 55.803 -0.056 0.000 0.923 4242 Q CB -0.179 28.517 28.738 -0.070 0.000 1.048 4242 Q HN 0.417 nan 8.270 nan 0.000 0.515 4243 L N 1.708 122.902 121.223 -0.047 0.000 2.013 4243 L HA -0.256 4.085 4.340 0.003 0.000 0.212 4243 L C 2.192 179.049 176.870 -0.022 0.000 1.073 4243 L CA 1.970 56.786 54.840 -0.039 0.000 0.753 4243 L CB -0.370 41.688 42.059 -0.002 0.000 0.890 4243 L HN 0.232 nan 8.230 nan 0.000 0.432 4244 E N -1.192 119.028 120.200 0.033 0.000 2.051 4244 E HA -0.194 4.158 4.350 0.003 0.000 0.192 4244 E C 2.093 178.730 176.600 0.063 0.000 0.991 4244 E CA 1.104 57.574 56.400 0.117 0.000 0.799 4244 E CB -0.477 29.321 29.700 0.163 0.000 0.748 4244 E HN 0.601 nan 8.360 nan 0.000 0.449 4245 G N 1.530 110.335 108.800 0.008 0.000 2.476 4245 G HA2 -0.272 3.690 3.960 0.003 0.000 0.218 4245 G HA3 -0.272 3.690 3.960 0.003 0.000 0.218 4245 G C 1.620 176.453 174.900 -0.112 0.000 1.164 4245 G CA 1.070 46.157 45.100 -0.020 0.000 0.768 4245 G HN 0.272 nan 8.290 nan 0.000 0.560 4246 I N 0.554 120.968 120.570 -0.261 0.000 2.286 4246 I HA -0.151 4.021 4.170 0.003 0.000 0.248 4246 I C 2.656 178.653 176.117 -0.200 0.000 1.115 4246 I CA 0.805 61.850 61.300 -0.424 0.000 1.392 4246 I CB -0.207 37.489 38.000 -0.507 0.000 1.065 4246 I HN 0.179 nan 8.210 nan 0.000 0.418 4247 I N 0.529 120.981 120.570 -0.198 0.000 2.286 4247 I HA -0.270 3.902 4.170 0.003 0.000 0.248 4247 I C 2.579 178.492 176.117 -0.340 0.000 1.115 4247 I CA 1.227 62.341 61.300 -0.310 0.000 1.392 4247 I CB -0.316 37.375 38.000 -0.516 0.000 1.065 4247 I HN 0.212 nan 8.210 nan 0.000 0.418 4248 E N 1.545 121.632 120.200 -0.189 0.000 2.150 4248 E HA -0.164 4.187 4.350 0.003 0.000 0.193 4248 E C 2.060 178.671 176.600 0.018 0.000 0.985 4248 E CA 1.525 57.924 56.400 -0.001 0.000 0.814 4248 E CB -0.106 29.692 29.700 0.163 0.000 0.752 4248 E HN 0.413 nan 8.360 nan 0.000 0.466 4249 A N 1.261 124.106 122.820 0.042 0.000 1.873 4249 A HA -0.101 4.221 4.320 0.003 0.000 0.215 4249 A C 2.369 179.996 177.584 0.071 0.000 1.186 4249 A CA 1.595 53.712 52.037 0.134 0.000 0.616 4249 A CB -0.983 18.248 19.000 0.384 0.000 0.823 4249 A HN 0.517 nan 8.150 nan 0.000 0.442 4250 I N -2.506 118.077 120.570 0.022 0.000 2.394 4250 I HA -0.163 4.008 4.170 0.003 0.000 0.251 4250 I C 2.046 178.047 176.117 -0.194 0.000 1.136 4250 I CA 1.343 62.602 61.300 -0.068 0.000 1.425 4250 I CB -0.404 37.542 38.000 -0.090 0.000 1.079 4250 I HN 0.218 nan 8.210 nan 0.000 0.425 4251 L N 0.963 122.081 121.223 -0.176 0.000 2.072 4251 L HA -0.104 4.237 4.340 0.003 0.000 0.205 4251 L C 2.702 179.520 176.870 -0.086 0.000 1.079 4251 L CA 1.440 56.183 54.840 -0.162 0.000 0.752 4251 L CB -0.576 41.434 42.059 -0.081 0.000 0.906 4251 L HN 0.270 nan 8.230 nan 0.000 0.436 4252 E N 0.410 120.589 120.200 -0.036 0.000 2.031 4252 E HA -0.208 4.144 4.350 0.003 0.000 0.193 4252 E C 2.298 178.878 176.600 -0.033 0.000 0.994 4252 E CA 1.234 57.625 56.400 -0.014 0.000 0.800 4252 E CB -0.072 29.637 29.700 0.016 0.000 0.752 4252 E HN 0.427 nan 8.360 nan 0.000 0.447 4253 I N 0.818 121.369 120.570 -0.032 0.000 2.226 4253 I HA -0.283 3.889 4.170 0.003 0.000 0.245 4253 I C 2.730 178.818 176.117 -0.049 0.000 1.100 4253 I CA 1.057 62.339 61.300 -0.031 0.000 1.374 4253 I CB -0.258 37.729 38.000 -0.021 0.000 1.057 4253 I HN 0.054 nan 8.210 nan 0.000 0.413 4254 R N 1.128 121.576 120.500 -0.086 0.000 2.120 4254 R HA -0.222 4.120 4.340 0.003 0.000 0.234 4254 R C 2.190 178.414 176.300 -0.127 0.000 1.123 4254 R CA 1.617 57.660 56.100 -0.094 0.000 0.975 4254 R CB -0.162 30.003 30.300 -0.226 0.000 0.866 4254 R HN 0.394 nan 8.270 nan 0.000 0.446 4255 E N -0.223 119.913 120.200 -0.107 0.000 2.047 4255 E HA -0.139 4.213 4.350 0.003 0.000 0.191 4255 E C 1.779 178.298 176.600 -0.135 0.000 0.987 4255 E CA 1.485 57.821 56.400 -0.106 0.000 0.799 4255 E CB 0.181 29.843 29.700 -0.064 0.000 0.752 4255 E HN 0.248 nan 8.360 nan 0.000 0.449 4256 V N 1.111 120.966 119.914 -0.099 0.000 2.358 4256 V HA -0.191 3.931 4.120 0.003 0.000 0.246 4256 V C 2.416 178.446 176.094 -0.106 0.000 1.047 4256 V CA 1.759 64.011 62.300 -0.080 0.000 1.035 4256 V CB -0.608 31.206 31.823 -0.014 0.000 0.658 4256 V HN 0.387 nan 8.190 nan 0.000 0.452 4257 A N 0.834 123.585 122.820 -0.116 0.000 1.970 4257 A HA -0.135 4.187 4.320 0.003 0.000 0.216 4257 A C 2.505 179.705 177.584 -0.641 0.000 1.170 4257 A CA 1.661 53.620 52.037 -0.129 0.000 0.645 4257 A CB -0.702 18.309 19.000 0.019 0.000 0.816 4257 A HN 0.656 nan 8.150 nan 0.000 0.447 4258 S N 0.692 115.826 115.700 -0.943 0.000 2.392 4258 S HA -0.320 4.151 4.470 0.003 0.000 0.232 4258 S C 1.866 176.024 174.600 -0.736 0.000 1.041 4258 S CA 1.805 59.220 58.200 -1.308 0.000 1.026 4258 S CB -0.528 62.337 63.200 -0.558 0.000 0.845 4258 S HN 0.663 nan 8.310 nan 0.000 0.465 4259 K N 0.502 120.557 120.400 -0.574 0.000 2.211 4259 K HA -0.149 4.173 4.320 0.003 0.000 0.204 4259 K C 1.194 177.437 176.600 -0.595 0.000 1.047 4259 K CA 1.550 57.485 56.287 -0.587 0.000 0.935 4259 K CB -0.240 31.796 32.500 -0.772 0.000 0.728 4259 K HN 0.674 nan 8.250 nan 0.000 0.452 4260 Y N -1.084 119.100 120.300 -0.194 0.000 2.449 4260 Y HA 0.105 4.657 4.550 0.002 0.000 0.254 4260 Y C -0.059 175.874 175.900 0.056 0.000 1.140 4260 Y CA -1.075 56.985 58.100 -0.065 0.000 1.272 4260 Y CB 0.254 38.687 38.460 -0.045 0.000 1.114 4260 Y HN -0.143 nan 8.280 nan 0.000 0.525 4261 Y N 2.448 122.798 120.300 0.084 0.000 2.811 4261 Y HA -0.009 4.542 4.550 0.003 0.000 0.334 4261 Y C 0.754 176.676 175.900 0.036 0.000 1.247 4261 Y CA -0.786 57.345 58.100 0.051 0.000 1.526 4261 Y CB -0.050 38.426 38.460 0.027 0.000 1.284 4261 Y HN 0.121 nan 8.280 nan 0.000 0.586 4262 E N 0.311 120.622 120.200 0.185 0.000 2.371 4262 E HA 0.195 4.547 4.350 0.003 0.000 0.257 4262 E C -0.240 176.401 176.600 0.067 0.000 1.134 4262 E CA -0.269 56.188 56.400 0.094 0.000 0.919 4262 E CB 0.281 30.012 29.700 0.050 0.000 1.025 4262 E HN 0.426 nan 8.360 nan 0.000 0.438 4263 T N 2.721 117.298 114.554 0.039 0.000 2.752 4263 T HA 0.188 4.539 4.350 0.003 0.000 0.295 4263 T C 0.938 175.634 174.700 -0.007 0.000 0.923 4263 T CA -0.234 61.879 62.100 0.021 0.000 1.112 4263 T CB -0.344 68.533 68.868 0.015 0.000 0.884 4263 T HN 0.535 nan 8.240 nan 0.000 0.525 4264 I N 0.000 120.560 120.570 -0.017 0.000 2.984 4264 I HA 0.000 4.172 4.170 0.003 0.000 0.288 4264 I CA 0.000 61.267 61.300 -0.054 0.000 1.566 4264 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 4264 I HN 0.000 nan 8.210 nan 0.000 0.494