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 1k3f_1_E DATA FIRST_RESID 4001 DATA SEQUENCE MSKSDVFHLG LTKNDLQGAT LAIVPGDPDR VEKIAALMDK PVKLASHREF DATA SEQUENCE TTWRAELDGK PVIVCSTGIG GPSTSIAVEE LAQLGIRTFL RIGTTGAIQP DATA SEQUENCE HINVGDVLVT TASVRLDGAS LHFAPLEFPA VADFECTTAL VEAAKSIGAT DATA SEQUENCE THVGVTASSD TFYPGQERYD TYSGRVVRHF KGSMEEWQAM GVMNYEMESA DATA SEQUENCE TLLTMCASQG LRAGMVAGVI VNRTQQEIPN AETMKQTESH AVKIVVEAAR DATA SEQUENCE RLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4001 M HA 0.000 nan 4.480 nan 0.000 0.227 4001 M C 0.000 176.323 176.300 0.038 0.000 1.140 4001 M CA 0.000 55.319 55.300 0.031 0.000 0.988 4001 M CB 0.000 32.615 32.600 0.025 0.000 1.302 4002 S N -0.235 115.499 115.700 0.057 0.000 2.651 4002 S HA 0.938 5.405 4.470 -0.004 0.000 0.291 4002 S C 0.069 174.683 174.600 0.023 0.000 1.141 4002 S CA 0.827 59.072 58.200 0.074 0.000 1.027 4002 S CB 1.541 64.831 63.200 0.150 0.000 1.043 4002 S HN 1.258 nan 8.310 nan 0.000 0.530 4003 K N 1.613 122.002 120.400 -0.019 0.000 2.873 4003 K HA 0.459 4.776 4.320 -0.004 0.000 0.241 4003 K C 0.802 177.275 176.600 -0.213 0.000 1.985 4003 K CA 0.646 56.849 56.287 -0.140 0.000 1.171 4003 K CB -0.859 31.587 32.500 -0.089 0.000 2.288 4003 K HN 0.956 nan 8.250 nan 0.000 0.422 4004 S N -0.160 115.491 115.700 -0.082 0.000 2.745 4004 S HA 0.582 5.050 4.470 -0.004 0.000 0.292 4004 S C 0.502 175.145 174.600 0.073 0.000 1.127 4004 S CA 0.636 58.815 58.200 -0.035 0.000 1.007 4004 S CB 2.150 65.335 63.200 -0.026 0.000 1.165 4004 S HN 0.794 nan 8.310 nan 0.000 0.544 4005 D N -1.289 119.172 120.400 0.102 0.000 3.927 4005 D HA -0.212 4.425 4.640 -0.004 0.000 0.204 4005 D C 0.648 177.059 176.300 0.185 0.000 1.093 4005 D CA 2.185 56.258 54.000 0.121 0.000 2.340 4005 D CB -1.424 39.428 40.800 0.087 0.000 1.185 4005 D HN 0.413 nan 8.370 nan 0.000 0.443 4006 V N -0.419 119.642 119.914 0.244 0.000 3.444 4006 V HA 0.285 4.403 4.120 -0.004 0.000 0.210 4006 V C 1.763 178.050 176.094 0.322 0.000 1.217 4006 V CA 1.174 63.626 62.300 0.254 0.000 1.302 4006 V CB -1.072 30.846 31.823 0.160 0.000 1.341 4006 V HN 0.593 nan 8.190 nan 0.000 0.522 4007 F N 0.853 120.851 119.950 0.080 0.000 2.182 4007 F HA -0.531 3.993 4.527 -0.004 0.000 0.215 4007 F C 1.483 177.346 175.800 0.105 0.000 1.393 4007 F CA 2.711 60.751 58.000 0.065 0.000 2.035 4007 F CB -1.455 37.573 39.000 0.047 0.000 0.475 4007 F HN 0.448 nan 8.300 nan 0.000 0.233 4008 H N -0.761 117.375 119.070 -1.556 0.000 4.856 4008 H HA -0.238 4.316 4.556 -0.004 0.000 0.059 4008 H C 0.026 174.961 175.328 -0.656 0.000 0.596 4008 H CA 1.856 57.327 56.048 -0.962 0.000 0.946 4008 H CB -1.508 27.984 29.762 -0.450 0.000 0.453 4008 H HN 0.445 nan 8.280 nan 0.000 0.801 4009 L N 1.311 122.354 121.223 -0.300 0.000 2.334 4009 L HA 0.476 4.813 4.340 -0.004 0.000 0.275 4009 L C 1.300 177.952 176.870 -0.363 0.000 1.036 4009 L CA 0.846 55.486 54.840 -0.333 0.000 0.807 4009 L CB 1.452 43.443 42.059 -0.114 0.000 1.231 4009 L HN 0.463 nan 8.230 nan 0.000 0.438 4010 G N 4.337 112.937 108.800 -0.332 0.000 3.064 4010 G HA2 0.478 4.436 3.960 -0.004 0.000 0.286 4010 G HA3 0.478 4.436 3.960 -0.004 0.000 0.286 4010 G C -0.593 174.331 174.900 0.040 0.000 0.834 4010 G CA 0.052 45.170 45.100 0.029 0.000 1.856 4010 G HN 0.255 nan 8.290 nan 0.000 0.559 4011 L N 1.157 122.393 121.223 0.021 0.000 2.465 4011 L HA 0.756 5.094 4.340 -0.004 0.000 0.257 4011 L C -0.152 176.735 176.870 0.028 0.000 0.988 4011 L CA -0.466 54.389 54.840 0.025 0.000 0.827 4011 L CB 2.281 44.348 42.059 0.012 0.000 1.397 4011 L HN 0.459 nan 8.230 nan 0.000 0.410 4012 T N -1.946 112.622 114.554 0.024 0.000 2.956 4012 T HA 0.321 4.668 4.350 -0.004 0.000 0.312 4012 T C 0.737 175.445 174.700 0.014 0.000 1.151 4012 T CA -0.545 61.569 62.100 0.023 0.000 1.024 4012 T CB 2.189 71.072 68.868 0.025 0.000 1.140 4012 T HN 0.671 nan 8.240 nan 0.000 0.473 4013 K N 2.113 122.521 120.400 0.012 0.000 2.117 4013 K HA -0.337 3.980 4.320 -0.004 0.000 0.215 4013 K C 1.632 178.234 176.600 0.003 0.000 1.053 4013 K CA 2.799 59.090 56.287 0.006 0.000 0.935 4013 K CB -0.470 32.034 32.500 0.006 0.000 0.719 4013 K HN 0.640 nan 8.250 nan 0.000 0.460 4014 N N 1.017 119.721 118.700 0.006 0.000 2.094 4014 N HA -0.159 4.579 4.740 -0.004 0.000 0.191 4014 N C 0.864 176.376 175.510 0.003 0.000 1.023 4014 N CA 1.836 54.889 53.050 0.004 0.000 0.857 4014 N CB -0.366 38.125 38.487 0.006 0.000 1.013 4014 N HN 0.338 nan 8.380 nan 0.000 0.426 4015 D N -0.659 119.744 120.400 0.005 0.000 2.392 4015 D HA -0.022 4.616 4.640 -0.004 0.000 0.228 4015 D C 1.067 177.369 176.300 0.003 0.000 1.003 4015 D CA 0.341 54.343 54.000 0.003 0.000 0.917 4015 D CB 0.106 40.910 40.800 0.007 0.000 0.890 4015 D HN 0.210 nan 8.370 nan 0.000 0.532 4016 L N -0.665 120.558 121.223 0.000 0.000 2.470 4016 L HA 0.160 4.497 4.340 -0.004 0.000 0.219 4016 L C 0.781 177.647 176.870 -0.006 0.000 1.071 4016 L CA 0.544 55.382 54.840 -0.003 0.000 0.850 4016 L CB -0.627 41.424 42.059 -0.012 0.000 1.040 4016 L HN 0.064 nan 8.230 nan 0.000 0.475 4017 Q N 0.036 119.832 119.800 -0.006 0.000 2.481 4017 Q HA -0.272 4.065 4.340 -0.004 0.000 0.272 4017 Q C 1.058 177.050 176.000 -0.012 0.000 1.157 4017 Q CA 0.403 56.202 55.803 -0.007 0.000 0.935 4017 Q CB -1.721 27.015 28.738 -0.003 0.000 1.338 4017 Q HN 0.661 nan 8.270 nan 0.000 0.494 4018 G N -1.717 107.072 108.800 -0.019 0.000 3.141 4018 G HA2 -0.051 3.906 3.960 -0.004 0.000 0.205 4018 G HA3 -0.051 3.906 3.960 -0.004 0.000 0.205 4018 G C 0.595 175.470 174.900 -0.041 0.000 1.924 4018 G CA 1.459 46.543 45.100 -0.026 0.000 1.573 4018 G HN 1.495 nan 8.290 nan 0.000 0.591 4019 A N -0.890 121.906 122.820 -0.041 0.000 1.888 4019 A HA 0.011 4.328 4.320 -0.004 0.000 0.344 4019 A C 2.509 180.039 177.584 -0.090 0.000 1.767 4019 A CA 4.767 56.768 52.037 -0.059 0.000 1.063 4019 A CB -2.126 16.836 19.000 -0.064 0.000 1.470 4019 A HN 3.203 nan 8.150 nan 0.000 0.706 4020 T N -3.578 110.905 114.554 -0.120 0.000 11.028 4020 T HA -0.304 4.043 4.350 -0.004 0.000 0.411 4020 T C 0.396 174.958 174.700 -0.231 0.000 1.501 4020 T CA 2.622 64.629 62.100 -0.154 0.000 2.469 4020 T CB -1.874 66.933 68.868 -0.101 0.000 2.866 4020 T HN 2.335 nan 8.240 nan 0.000 1.020 4021 L N 1.616 122.724 121.223 -0.192 0.000 2.325 4021 L HA 0.756 5.094 4.340 -0.004 0.000 0.281 4021 L C -0.356 176.405 176.870 -0.182 0.000 1.004 4021 L CA -0.364 54.356 54.840 -0.201 0.000 0.823 4021 L CB 1.559 43.552 42.059 -0.110 0.000 1.236 4021 L HN 0.630 nan 8.230 nan 0.000 0.415 4022 A N 6.368 129.049 122.820 -0.232 0.000 2.359 4022 A HA 0.683 5.001 4.320 -0.004 0.000 0.303 4022 A C -0.883 176.711 177.584 0.018 0.000 1.066 4022 A CA -0.547 51.430 52.037 -0.100 0.000 0.730 4022 A CB 1.013 19.944 19.000 -0.114 0.000 1.211 4022 A HN 0.677 nan 8.150 nan 0.000 0.439 4023 I N 2.874 123.466 120.570 0.036 0.000 2.325 4023 I HA 0.416 4.584 4.170 -0.004 0.000 0.291 4023 I C -0.089 176.074 176.117 0.077 0.000 1.019 4023 I CA -0.803 60.528 61.300 0.052 0.000 1.302 4023 I CB 1.521 39.534 38.000 0.021 0.000 1.401 4023 I HN 0.433 nan 8.210 nan 0.000 0.485 4024 V N 5.008 124.979 119.914 0.096 0.000 2.325 4024 V HA 0.568 4.686 4.120 -0.004 0.000 0.280 4024 V C -2.796 173.336 176.094 0.064 0.000 1.016 4024 V CA -2.022 60.334 62.300 0.095 0.000 0.818 4024 V CB 0.753 32.647 31.823 0.119 0.000 1.019 4024 V HN 0.468 nan 8.190 nan 0.000 0.434 4025 P HA 0.469 nan 4.420 nan 0.000 0.293 4025 P C 0.886 178.220 177.300 0.057 0.000 1.304 4025 P CA 0.274 63.397 63.100 0.039 0.000 0.767 4025 P CB 1.079 32.788 31.700 0.014 0.000 1.247 4026 G N -0.944 107.887 108.800 0.051 0.000 2.535 4026 G HA2 -0.003 3.954 3.960 -0.004 0.000 0.210 4026 G HA3 -0.003 3.954 3.960 -0.004 0.000 0.210 4026 G C -0.027 174.912 174.900 0.066 0.000 1.593 4026 G CA 0.423 45.562 45.100 0.067 0.000 0.948 4026 G HN 0.476 nan 8.290 nan 0.000 0.476 4027 D N 0.507 120.938 120.400 0.052 0.000 2.400 4027 D HA 0.205 4.843 4.640 -0.004 0.000 0.238 4027 D C -1.443 174.878 176.300 0.036 0.000 1.157 4027 D CA -1.364 52.661 54.000 0.042 0.000 0.889 4027 D CB 1.529 42.349 40.800 0.032 0.000 1.199 4027 D HN -0.093 nan 8.370 nan 0.000 0.436 4028 P HA -0.002 nan 4.420 nan 0.000 0.231 4028 P C 0.497 177.802 177.300 0.008 0.000 1.168 4028 P CA 0.370 63.500 63.100 0.050 0.000 0.779 4028 P CB 0.330 32.083 31.700 0.088 0.000 0.844 4029 D N -0.333 120.071 120.400 0.006 0.000 2.123 4029 D HA -0.181 4.456 4.640 -0.004 0.000 0.196 4029 D C 2.065 178.330 176.300 -0.058 0.000 0.992 4029 D CA 1.031 55.023 54.000 -0.013 0.000 0.833 4029 D CB -0.219 40.581 40.800 0.001 0.000 0.954 4029 D HN 0.023 nan 8.370 nan 0.000 0.455 4030 R N 0.209 120.679 120.500 -0.050 0.000 2.090 4030 R HA -0.100 4.237 4.340 -0.004 0.000 0.228 4030 R C 2.322 178.546 176.300 -0.128 0.000 1.110 4030 R CA 1.445 57.504 56.100 -0.068 0.000 0.973 4030 R CB -0.329 29.952 30.300 -0.033 0.000 0.869 4030 R HN 0.209 nan 8.270 nan 0.000 0.440 4031 V N 0.988 120.812 119.914 -0.150 0.000 2.282 4031 V HA -0.289 3.828 4.120 -0.004 0.000 0.249 4031 V C 2.085 177.896 176.094 -0.472 0.000 1.057 4031 V CA 2.340 64.492 62.300 -0.246 0.000 1.032 4031 V CB -0.925 30.774 31.823 -0.207 0.000 0.645 4031 V HN 0.672 nan 8.190 nan 0.000 0.447 4032 E N 0.084 119.913 120.200 -0.619 0.000 2.274 4032 E HA -0.195 4.152 4.350 -0.004 0.000 0.194 4032 E C 2.104 178.453 176.600 -0.419 0.000 0.996 4032 E CA 1.069 56.965 56.400 -0.840 0.000 0.840 4032 E CB -0.398 28.784 29.700 -0.863 0.000 0.772 4032 E HN 0.647 nan 8.360 nan 0.000 0.491 4033 K N 0.415 120.662 120.400 -0.255 0.000 2.217 4033 K HA 0.009 4.327 4.320 -0.004 0.000 0.202 4033 K C 1.973 178.496 176.600 -0.128 0.000 1.051 4033 K CA 0.898 57.097 56.287 -0.146 0.000 0.952 4033 K CB 0.066 32.510 32.500 -0.093 0.000 0.736 4033 K HN 0.291 nan 8.250 nan 0.000 0.453 4034 I N 0.419 120.895 120.570 -0.156 0.000 2.494 4034 I HA -0.106 4.061 4.170 -0.004 0.000 0.250 4034 I C 2.132 178.182 176.117 -0.111 0.000 1.112 4034 I CA 0.420 61.655 61.300 -0.109 0.000 1.438 4034 I CB -0.163 37.779 38.000 -0.096 0.000 1.111 4034 I HN -0.004 nan 8.210 nan 0.000 0.431 4035 A N 0.909 123.614 122.820 -0.192 0.000 2.259 4035 A HA 0.008 4.325 4.320 -0.004 0.000 0.212 4035 A C 2.330 179.877 177.584 -0.062 0.000 1.178 4035 A CA 1.382 53.341 52.037 -0.131 0.000 0.734 4035 A CB -0.578 18.275 19.000 -0.246 0.000 0.774 4035 A HN 0.435 nan 8.150 nan 0.000 0.481 4036 A N 0.007 122.779 122.820 -0.080 0.000 1.832 4036 A HA 0.185 4.503 4.320 -0.004 0.000 0.214 4036 A C 0.875 178.455 177.584 -0.007 0.000 1.204 4036 A CA 0.663 52.681 52.037 -0.032 0.000 0.606 4036 A CB -0.584 18.392 19.000 -0.040 0.000 0.849 4036 A HN 0.421 nan 8.150 nan 0.000 0.445 4037 L N 0.314 121.528 121.223 -0.015 0.000 2.505 4037 L HA 0.445 4.783 4.340 -0.004 0.000 0.275 4037 L C -0.044 176.827 176.870 0.001 0.000 1.264 4037 L CA 1.233 56.070 54.840 -0.005 0.000 1.148 4037 L CB -1.216 40.837 42.059 -0.009 0.000 1.377 4037 L HN 0.470 nan 8.230 nan 0.000 0.442 4038 M N 0.007 119.614 119.600 0.012 0.000 3.202 4038 M HA 0.186 4.663 4.480 -0.004 0.000 0.251 4038 M C -1.892 174.427 176.300 0.032 0.000 0.835 4038 M CA -0.581 54.731 55.300 0.021 0.000 0.812 4038 M CB 1.645 34.261 32.600 0.026 0.000 1.554 4038 M HN 0.160 nan 8.290 nan 0.000 0.578 4039 D N 1.559 121.979 120.400 0.033 0.000 2.252 4039 D HA 0.446 5.083 4.640 -0.004 0.000 0.245 4039 D C -0.747 175.581 176.300 0.047 0.000 1.009 4039 D CA -0.109 53.913 54.000 0.036 0.000 0.870 4039 D CB 1.685 42.499 40.800 0.024 0.000 1.251 4039 D HN 0.548 nan 8.370 nan 0.000 0.460 4040 K N -0.432 119.998 120.400 0.050 0.000 3.125 4040 K HA -0.133 4.185 4.320 -0.004 0.000 0.268 4040 K C -2.462 174.184 176.600 0.077 0.000 1.078 4040 K CA 0.002 56.320 56.287 0.052 0.000 0.775 4040 K CB -1.533 30.988 32.500 0.035 0.000 1.253 4040 K HN 0.263 nan 8.250 nan 0.000 0.486 4041 P HA -0.025 nan 4.420 nan 0.000 0.258 4041 P C -0.183 177.207 177.300 0.150 0.000 1.214 4041 P CA -0.074 63.156 63.100 0.217 0.000 0.872 4041 P CB 0.491 32.378 31.700 0.312 0.000 0.890 4042 V N 1.698 121.651 119.914 0.066 0.000 2.394 4042 V HA 0.402 4.519 4.120 -0.004 0.000 0.282 4042 V C 0.150 176.040 176.094 -0.340 0.000 1.031 4042 V CA -0.930 61.309 62.300 -0.103 0.000 0.881 4042 V CB 1.552 33.334 31.823 -0.068 0.000 0.982 4042 V HN 0.271 nan 8.190 nan 0.000 0.451 4043 K N 5.239 125.182 120.400 -0.762 0.000 2.339 4043 K HA 0.454 4.772 4.320 -0.004 0.000 0.286 4043 K C -0.708 175.508 176.600 -0.639 0.000 1.050 4043 K CA -0.498 54.930 56.287 -1.433 0.000 0.956 4043 K CB 0.788 32.345 32.500 -1.572 0.000 0.990 4043 K HN 0.851 nan 8.250 nan 0.000 0.475 4044 L N 2.461 123.406 121.223 -0.463 0.000 2.431 4044 L HA 0.317 4.655 4.340 -0.004 0.000 0.260 4044 L C 0.418 177.225 176.870 -0.105 0.000 1.098 4044 L CA -0.977 53.757 54.840 -0.177 0.000 0.800 4044 L CB 1.173 43.200 42.059 -0.053 0.000 1.210 4044 L HN 0.745 nan 8.230 nan 0.000 0.465 4045 A N 1.761 124.571 122.820 -0.016 0.000 2.569 4045 A HA 0.107 4.425 4.320 -0.004 0.000 0.288 4045 A C 0.657 178.333 177.584 0.153 0.000 1.326 4045 A CA 0.343 52.416 52.037 0.061 0.000 0.978 4045 A CB -0.530 18.529 19.000 0.099 0.000 1.054 4045 A HN 0.678 nan 8.150 nan 0.000 0.558 4046 S N 2.076 117.856 115.700 0.133 0.000 2.612 4046 S HA 0.383 4.850 4.470 -0.004 0.000 0.253 4046 S C 0.334 175.136 174.600 0.337 0.000 1.346 4046 S CA 0.613 58.933 58.200 0.199 0.000 0.976 4046 S CB 0.280 63.560 63.200 0.134 0.000 0.949 4046 S HN 0.895 nan 8.310 nan 0.000 0.584 4047 H N -1.352 117.767 119.070 0.082 0.000 3.255 4047 H HA 0.510 5.063 4.556 -0.004 0.000 0.273 4047 H C -0.264 175.057 175.328 -0.012 0.000 1.573 4047 H CA 0.161 56.247 56.048 0.063 0.000 1.198 4047 H CB 0.144 29.974 29.762 0.113 0.000 1.880 4047 H HN 0.761 nan 8.280 nan 0.000 0.747 4048 R N 1.209 121.766 120.500 0.095 0.000 2.347 4048 R HA 0.350 4.687 4.340 -0.004 0.000 0.304 4048 R C 0.550 176.618 176.300 -0.387 0.000 1.072 4048 R CA 0.698 56.738 56.100 -0.099 0.000 0.980 4048 R CB -1.424 28.829 30.300 -0.078 0.000 0.986 4048 R HN 0.873 nan 8.270 nan 0.000 0.448 4049 E N -0.652 119.330 120.200 -0.363 0.000 5.006 4049 E HA -0.223 4.125 4.350 -0.004 0.000 0.214 4049 E C -0.787 175.553 176.600 -0.435 0.000 0.970 4049 E CA 2.203 58.280 56.400 -0.538 0.000 1.705 4049 E CB -1.250 27.906 29.700 -0.907 0.000 1.789 4049 E HN 0.705 nan 8.360 nan 0.000 0.384 4050 F N 1.508 121.526 119.950 0.112 0.000 2.361 4050 F HA 0.350 4.875 4.527 -0.004 0.000 0.364 4050 F C 1.004 176.884 175.800 0.134 0.000 1.117 4050 F CA -0.344 57.718 58.000 0.103 0.000 1.071 4050 F CB 1.092 40.134 39.000 0.071 0.000 1.188 4050 F HN -0.164 nan 8.300 nan 0.000 0.464 4051 T N -0.996 113.735 114.554 0.295 0.000 2.880 4051 T HA 0.900 5.248 4.350 -0.004 0.000 0.279 4051 T C -0.379 174.504 174.700 0.305 0.000 0.990 4051 T CA -0.709 61.567 62.100 0.294 0.000 0.938 4051 T CB 1.864 70.934 68.868 0.338 0.000 1.206 4051 T HN 0.459 nan 8.240 nan 0.000 0.573 4052 T N 0.200 114.968 114.554 0.357 0.000 3.393 4052 T HA 0.429 4.776 4.350 -0.004 0.000 0.359 4052 T C -1.854 173.058 174.700 0.352 0.000 1.380 4052 T CA -0.733 61.548 62.100 0.302 0.000 1.132 4052 T CB 0.525 69.492 68.868 0.165 0.000 1.284 4052 T HN 0.723 nan 8.240 nan 0.000 0.477 4053 W N 1.236 122.563 121.300 0.045 0.000 3.055 4053 W HA 0.845 5.502 4.660 -0.004 0.000 0.340 4053 W C 0.066 176.598 176.519 0.022 0.000 1.180 4053 W CA -1.083 56.282 57.345 0.034 0.000 1.077 4053 W CB 1.446 30.925 29.460 0.032 0.000 1.479 4053 W HN 0.656 nan 8.180 nan 0.000 0.593 4054 R N 0.682 121.328 120.500 0.244 0.000 2.774 4054 R HA 0.870 5.208 4.340 -0.004 0.000 0.272 4054 R C -1.268 175.119 176.300 0.145 0.000 1.000 4054 R CA -0.625 55.557 56.100 0.136 0.000 0.906 4054 R CB 2.096 32.435 30.300 0.066 0.000 1.227 4054 R HN 0.633 nan 8.270 nan 0.000 0.468 4055 A N 1.604 124.480 122.820 0.093 0.000 2.540 4055 A HA 0.440 4.758 4.320 -0.004 0.000 0.291 4055 A C -1.862 175.749 177.584 0.045 0.000 1.083 4055 A CA -0.856 51.229 52.037 0.080 0.000 0.650 4055 A CB 1.601 20.658 19.000 0.094 0.000 1.292 4055 A HN 0.562 nan 8.150 nan 0.000 0.435 4056 E N 0.071 120.293 120.200 0.037 0.000 2.191 4056 E HA 0.604 4.952 4.350 -0.004 0.000 0.278 4056 E C -1.612 174.997 176.600 0.016 0.000 0.972 4056 E CA -0.588 55.825 56.400 0.022 0.000 0.804 4056 E CB 2.134 31.846 29.700 0.019 0.000 1.110 4056 E HN 0.528 nan 8.360 nan 0.000 0.394 4057 L N 2.883 124.110 121.223 0.007 0.000 2.528 4057 L HA 0.276 4.613 4.340 -0.004 0.000 0.267 4057 L C -0.926 175.943 176.870 -0.002 0.000 0.961 4057 L CA -0.247 54.594 54.840 0.001 0.000 0.866 4057 L CB 1.131 43.188 42.059 -0.003 0.000 1.248 4057 L HN 0.376 nan 8.230 nan 0.000 0.404 4058 D N 4.296 124.695 120.400 -0.002 0.000 2.782 4058 D HA -0.179 4.458 4.640 -0.004 0.000 0.231 4058 D C 1.128 177.426 176.300 -0.003 0.000 1.163 4058 D CA 1.974 55.972 54.000 -0.004 0.000 0.680 4058 D CB -0.980 39.815 40.800 -0.008 0.000 1.062 4058 D HN 1.292 nan 8.370 nan 0.000 0.425 4059 G N -0.765 108.035 108.800 -0.000 0.000 2.198 4059 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.257 4059 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.257 4059 G C -0.123 174.776 174.900 -0.002 0.000 1.042 4059 G CA 0.342 45.441 45.100 -0.000 0.000 0.791 4059 G HN 0.286 nan 8.290 nan 0.000 0.502 4060 K N 0.381 120.779 120.400 -0.003 0.000 2.541 4060 K HA 0.439 4.756 4.320 -0.004 0.000 0.250 4060 K C -2.729 173.868 176.600 -0.004 0.000 0.950 4060 K CA -2.109 54.174 56.287 -0.007 0.000 0.805 4060 K CB 3.061 35.554 32.500 -0.013 0.000 1.166 4060 K HN 0.091 nan 8.250 nan 0.000 0.430 4061 P HA 0.090 nan 4.420 nan 0.000 0.276 4061 P C -0.184 177.112 177.300 -0.006 0.000 1.253 4061 P CA -0.304 62.797 63.100 0.001 0.000 0.766 4061 P CB 1.137 32.837 31.700 0.001 0.000 0.845 4062 V N 5.443 125.359 119.914 0.004 0.000 3.019 4062 V HA 0.721 4.838 4.120 -0.004 0.000 0.317 4062 V C -0.344 175.760 176.094 0.018 0.000 1.094 4062 V CA -1.256 61.041 62.300 -0.005 0.000 1.000 4062 V CB 1.921 33.740 31.823 -0.006 0.000 1.060 4062 V HN 0.540 nan 8.190 nan 0.000 0.443 4063 I N 2.986 123.561 120.570 0.009 0.000 2.647 4063 I HA 0.792 4.960 4.170 -0.004 0.000 0.295 4063 I C -1.638 174.519 176.117 0.065 0.000 1.078 4063 I CA -0.730 60.601 61.300 0.051 0.000 1.048 4063 I CB 2.461 40.486 38.000 0.042 0.000 1.239 4063 I HN 0.370 nan 8.210 nan 0.000 0.421 4064 V N 5.904 125.890 119.914 0.119 0.000 2.350 4064 V HA 0.378 4.495 4.120 -0.004 0.000 0.285 4064 V C -0.416 175.768 176.094 0.150 0.000 1.014 4064 V CA -0.431 61.928 62.300 0.098 0.000 0.831 4064 V CB 0.995 32.836 31.823 0.030 0.000 1.000 4064 V HN 0.927 nan 8.190 nan 0.000 0.433 4065 C N 5.389 124.772 119.300 0.138 0.000 2.455 4065 C HA 0.802 5.259 4.460 -0.004 0.000 0.320 4065 C C 0.762 175.845 174.990 0.154 0.000 1.226 4065 C CA -0.339 58.781 59.018 0.170 0.000 1.569 4065 C CB 1.196 29.033 27.740 0.161 0.000 2.200 4065 C HN 0.983 nan 8.230 nan 0.000 0.491 4066 S N 3.276 119.087 115.700 0.186 0.000 2.610 4066 S HA 0.478 4.945 4.470 -0.004 0.000 0.273 4066 S C 0.661 175.428 174.600 0.277 0.000 1.274 4066 S CA 0.151 58.460 58.200 0.180 0.000 1.023 4066 S CB 1.314 64.612 63.200 0.162 0.000 0.962 4066 S HN 0.933 nan 8.310 nan 0.000 0.523 4067 T N -1.314 113.387 114.554 0.246 0.000 2.985 4067 T HA 0.587 4.935 4.350 -0.004 0.000 0.254 4067 T C 1.119 176.085 174.700 0.444 0.000 1.021 4067 T CA 0.074 62.361 62.100 0.312 0.000 0.957 4067 T CB -0.439 68.496 68.868 0.110 0.000 1.047 4067 T HN 1.748 nan 8.240 nan 0.000 0.511 4068 G N 1.702 110.658 108.800 0.260 0.000 2.582 4068 G HA2 -0.065 3.893 3.960 -0.004 0.000 0.222 4068 G HA3 -0.065 3.893 3.960 -0.004 0.000 0.222 4068 G C -0.924 174.054 174.900 0.131 0.000 1.311 4068 G CA -0.650 44.546 45.100 0.160 0.000 0.915 4068 G HN 0.500 nan 8.290 nan 0.000 0.528 4069 I N 2.295 122.926 120.570 0.102 0.000 2.353 4069 I HA 0.525 4.692 4.170 -0.004 0.000 0.293 4069 I C 1.324 177.496 176.117 0.092 0.000 0.992 4069 I CA 0.550 61.905 61.300 0.093 0.000 1.268 4069 I CB 0.650 38.694 38.000 0.074 0.000 1.387 4069 I HN 2.080 nan 8.210 nan 0.000 0.478 4070 G N 4.271 113.121 108.800 0.084 0.000 2.749 4070 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.242 4070 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.242 4070 G C 0.751 175.693 174.900 0.070 0.000 1.364 4070 G CA -0.105 45.036 45.100 0.069 0.000 0.888 4070 G HN 0.933 nan 8.290 nan 0.000 0.566 4071 G N -0.340 108.498 108.800 0.062 0.000 2.394 4071 G HA2 0.176 4.133 3.960 -0.004 0.000 0.215 4071 G HA3 0.176 4.133 3.960 -0.004 0.000 0.215 4071 G C 0.109 175.053 174.900 0.074 0.000 1.165 4071 G CA 1.866 47.004 45.100 0.064 0.000 0.784 4071 G HN 0.665 nan 8.290 nan 0.000 0.535 4072 P HA -0.144 nan 4.420 nan 0.000 0.215 4072 P C 2.418 179.767 177.300 0.081 0.000 1.157 4072 P CA 2.336 65.480 63.100 0.072 0.000 0.874 4072 P CB -0.095 31.644 31.700 0.065 0.000 0.790 4073 S N -2.386 113.393 115.700 0.132 0.000 2.362 4073 S HA -0.108 4.359 4.470 -0.004 0.000 0.221 4073 S C 2.036 176.674 174.600 0.063 0.000 1.032 4073 S CA 1.616 59.955 58.200 0.232 0.000 0.973 4073 S CB -1.916 61.523 63.200 0.399 0.000 0.849 4073 S HN 0.050 nan 8.310 nan 0.000 0.465 4074 T N 3.070 117.659 114.554 0.058 0.000 2.649 4074 T HA -0.197 4.151 4.350 -0.004 0.000 0.268 4074 T C 2.326 176.949 174.700 -0.129 0.000 1.036 4074 T CA 2.351 64.434 62.100 -0.029 0.000 1.157 4074 T CB -0.859 68.003 68.868 -0.010 0.000 0.861 4074 T HN 0.780 nan 8.240 nan 0.000 0.445 4075 S N 1.045 116.705 115.700 -0.066 0.000 2.368 4075 S HA -0.050 4.418 4.470 -0.004 0.000 0.224 4075 S C 2.098 176.614 174.600 -0.140 0.000 1.029 4075 S CA 1.048 59.216 58.200 -0.053 0.000 0.988 4075 S CB -0.768 62.560 63.200 0.214 0.000 0.838 4075 S HN 0.560 nan 8.310 nan 0.000 0.462 4076 I N 2.551 122.997 120.570 -0.206 0.000 2.118 4076 I HA -0.214 3.954 4.170 -0.004 0.000 0.241 4076 I C 3.175 178.974 176.117 -0.530 0.000 1.070 4076 I CA 1.457 62.516 61.300 -0.402 0.000 1.327 4076 I CB -0.913 36.768 38.000 -0.532 0.000 1.034 4076 I HN 0.471 nan 8.210 nan 0.000 0.405 4077 A N 0.466 122.882 122.820 -0.673 0.000 1.902 4077 A HA -0.141 4.176 4.320 -0.004 0.000 0.217 4077 A C 2.453 179.850 177.584 -0.312 0.000 1.181 4077 A CA 1.769 53.450 52.037 -0.593 0.000 0.623 4077 A CB -0.974 17.683 19.000 -0.573 0.000 0.818 4077 A HN 0.246 nan 8.150 nan 0.000 0.443 4078 V N 0.237 119.953 119.914 -0.331 0.000 2.233 4078 V HA -0.318 3.799 4.120 -0.004 0.000 0.247 4078 V C 2.567 178.515 176.094 -0.243 0.000 1.050 4078 V CA 2.397 64.449 62.300 -0.414 0.000 1.010 4078 V CB -0.851 30.624 31.823 -0.580 0.000 0.637 4078 V HN 0.825 nan 8.190 nan 0.000 0.444 4079 E N -0.228 119.835 120.200 -0.229 0.000 2.187 4079 E HA -0.286 4.061 4.350 -0.004 0.000 0.199 4079 E C 2.041 178.587 176.600 -0.090 0.000 1.004 4079 E CA 1.816 58.142 56.400 -0.124 0.000 0.813 4079 E CB -0.006 29.655 29.700 -0.064 0.000 0.736 4079 E HN 0.704 nan 8.360 nan 0.000 0.468 4080 E N -0.005 120.114 120.200 -0.135 0.000 2.166 4080 E HA -0.034 4.313 4.350 -0.004 0.000 0.192 4080 E C 2.389 178.975 176.600 -0.023 0.000 0.967 4080 E CA 0.212 56.553 56.400 -0.098 0.000 0.840 4080 E CB -0.029 29.565 29.700 -0.176 0.000 0.795 4080 E HN 0.366 nan 8.360 nan 0.000 0.470 4081 L N 1.118 122.357 121.223 0.027 0.000 2.027 4081 L HA -0.126 4.212 4.340 -0.004 0.000 0.206 4081 L C 2.682 179.631 176.870 0.131 0.000 1.074 4081 L CA 1.038 55.945 54.840 0.111 0.000 0.745 4081 L CB -0.585 41.637 42.059 0.271 0.000 0.898 4081 L HN 0.070 nan 8.230 nan 0.000 0.433 4082 A N -0.119 122.846 122.820 0.243 0.000 1.884 4082 A HA -0.330 3.988 4.320 -0.004 0.000 0.219 4082 A C 2.177 179.800 177.584 0.066 0.000 1.197 4082 A CA 2.143 54.294 52.037 0.189 0.000 0.637 4082 A CB -0.726 18.371 19.000 0.161 0.000 0.827 4082 A HN 0.526 nan 8.150 nan 0.000 0.450 4083 Q N -1.087 118.739 119.800 0.043 0.000 2.029 4083 Q HA -0.233 4.104 4.340 -0.004 0.000 0.209 4083 Q C 2.009 178.018 176.000 0.015 0.000 0.999 4083 Q CA 1.559 57.376 55.803 0.023 0.000 0.857 4083 Q CB -0.532 28.215 28.738 0.016 0.000 0.926 4083 Q HN 0.489 nan 8.270 nan 0.000 0.415 4084 L N -1.101 120.130 121.223 0.012 0.000 2.137 4084 L HA -0.200 4.138 4.340 -0.004 0.000 0.213 4084 L C 1.799 178.664 176.870 -0.009 0.000 1.085 4084 L CA 2.472 57.314 54.840 0.003 0.000 0.760 4084 L CB -0.968 41.093 42.059 0.003 0.000 0.893 4084 L HN 0.625 nan 8.230 nan 0.000 0.434 4085 G N -2.889 105.900 108.800 -0.018 0.000 3.259 4085 G HA2 -0.138 3.820 3.960 -0.004 0.000 0.217 4085 G HA3 -0.138 3.820 3.960 -0.004 0.000 0.217 4085 G C 0.171 175.023 174.900 -0.080 0.000 0.993 4085 G CA -0.194 44.884 45.100 -0.037 0.000 0.836 4085 G HN 0.137 nan 8.290 nan 0.000 0.514 4086 I N 2.176 122.668 120.570 -0.129 0.000 2.742 4086 I HA 0.429 4.596 4.170 -0.004 0.000 0.287 4086 I C 1.799 177.730 176.117 -0.310 0.000 1.186 4086 I CA 1.434 62.552 61.300 -0.303 0.000 1.417 4086 I CB 0.902 38.597 38.000 -0.509 0.000 1.377 4086 I HN 0.407 nan 8.210 nan 0.000 0.556 4087 R N 4.130 124.456 120.500 -0.290 0.000 2.121 4087 R HA 0.243 4.580 4.340 -0.004 0.000 0.206 4087 R C 1.009 177.209 176.300 -0.167 0.000 1.094 4087 R CA 0.774 56.788 56.100 -0.144 0.000 1.055 4087 R CB -0.743 29.510 30.300 -0.078 0.000 0.964 4087 R HN 0.588 nan 8.270 nan 0.000 0.473 4088 T N 0.957 115.351 114.554 -0.267 0.000 2.882 4088 T HA 0.677 5.024 4.350 -0.004 0.000 0.287 4088 T C -1.216 173.280 174.700 -0.341 0.000 0.992 4088 T CA 0.070 62.071 62.100 -0.166 0.000 1.076 4088 T CB 0.538 69.346 68.868 -0.100 0.000 0.961 4088 T HN 0.232 nan 8.240 nan 0.000 0.490 4089 F N 1.904 121.838 119.950 -0.026 0.000 2.569 4089 F HA 0.593 5.117 4.527 -0.004 0.000 0.312 4089 F C -0.534 175.251 175.800 -0.024 0.000 1.109 4089 F CA -1.023 56.960 58.000 -0.028 0.000 0.919 4089 F CB 1.510 40.486 39.000 -0.040 0.000 1.211 4089 F HN 0.191 nan 8.300 nan 0.000 0.446 4090 L N 3.346 124.670 121.223 0.167 0.000 2.410 4090 L HA 0.634 4.972 4.340 -0.004 0.000 0.270 4090 L C -0.595 176.322 176.870 0.079 0.000 0.983 4090 L CA -0.803 54.089 54.840 0.087 0.000 0.822 4090 L CB 2.553 44.637 42.059 0.041 0.000 1.285 4090 L HN 0.589 nan 8.230 nan 0.000 0.409 4091 R N 3.633 124.163 120.500 0.051 0.000 2.514 4091 R HA 0.719 5.056 4.340 -0.004 0.000 0.301 4091 R C -1.325 174.989 176.300 0.024 0.000 0.962 4091 R CA -0.535 55.588 56.100 0.038 0.000 0.882 4091 R CB 2.121 32.434 30.300 0.022 0.000 1.143 4091 R HN 0.730 nan 8.270 nan 0.000 0.452 4092 I N 2.400 122.983 120.570 0.022 0.000 2.608 4092 I HA 0.812 4.979 4.170 -0.004 0.000 0.295 4092 I C -1.138 174.987 176.117 0.014 0.000 1.049 4092 I CA -0.388 60.921 61.300 0.014 0.000 1.063 4092 I CB 2.256 40.262 38.000 0.010 0.000 1.248 4092 I HN 0.801 nan 8.210 nan 0.000 0.424 4093 G N 3.217 112.022 108.800 0.009 0.000 2.547 4093 G HA2 0.458 4.415 3.960 -0.004 0.000 0.291 4093 G HA3 0.458 4.415 3.960 -0.004 0.000 0.291 4093 G C -1.371 173.529 174.900 -0.000 0.000 1.471 4093 G CA -0.442 44.664 45.100 0.011 0.000 0.798 4093 G HN 0.708 nan 8.290 nan 0.000 0.504 4094 T N -1.459 113.094 114.554 -0.001 0.000 2.770 4094 T HA 0.718 5.066 4.350 -0.004 0.000 0.283 4094 T C 0.035 174.716 174.700 -0.032 0.000 0.988 4094 T CA -0.418 61.672 62.100 -0.017 0.000 0.957 4094 T CB 1.926 70.785 68.868 -0.016 0.000 0.930 4094 T HN 0.782 nan 8.240 nan 0.000 0.443 4095 T N 1.399 115.916 114.554 -0.062 0.000 2.724 4095 T HA 0.836 5.183 4.350 -0.004 0.000 0.274 4095 T C -0.112 174.510 174.700 -0.131 0.000 0.984 4095 T CA -0.346 61.686 62.100 -0.114 0.000 1.024 4095 T CB 1.335 70.128 68.868 -0.126 0.000 1.320 4095 T HN 1.027 nan 8.240 nan 0.000 0.555 4096 G N -0.062 108.626 108.800 -0.187 0.000 2.519 4096 G HA2 0.720 4.678 3.960 -0.004 0.000 0.307 4096 G HA3 0.720 4.678 3.960 -0.004 0.000 0.307 4096 G C -1.003 173.790 174.900 -0.178 0.000 1.266 4096 G CA -0.313 44.685 45.100 -0.171 0.000 0.970 4096 G HN 0.907 nan 8.290 nan 0.000 0.481 4097 A N 0.222 122.946 122.820 -0.160 0.000 2.281 4097 A HA 0.709 5.027 4.320 -0.004 0.000 0.329 4097 A C 0.786 178.275 177.584 -0.158 0.000 1.122 4097 A CA -0.541 51.390 52.037 -0.177 0.000 0.850 4097 A CB 0.887 19.759 19.000 -0.213 0.000 1.207 4097 A HN 1.369 nan 8.150 nan 0.000 0.495 4098 I N -2.972 117.504 120.570 -0.157 0.000 4.154 4098 I HA 0.275 4.443 4.170 -0.004 0.000 0.334 4098 I C -0.397 175.643 176.117 -0.130 0.000 1.371 4098 I CA -0.165 61.072 61.300 -0.105 0.000 1.110 4098 I CB 0.358 38.335 38.000 -0.037 0.000 1.085 4098 I HN 0.289 nan 8.210 nan 0.000 0.398 4099 Q N 3.643 123.302 119.800 -0.236 0.000 2.307 4099 Q HA 0.394 4.731 4.340 -0.004 0.000 0.262 4099 Q C -2.186 173.604 176.000 -0.350 0.000 0.961 4099 Q CA -2.099 53.500 55.803 -0.340 0.000 0.882 4099 Q CB 1.822 30.157 28.738 -0.671 0.000 1.264 4099 Q HN 0.127 nan 8.270 nan 0.000 0.446 4100 P HA -0.021 nan 4.420 nan 0.000 0.271 4100 P C 0.110 177.387 177.300 -0.038 0.000 1.535 4100 P CA 0.721 63.764 63.100 -0.095 0.000 0.820 4100 P CB -0.280 31.404 31.700 -0.027 0.000 1.606 4101 H N -1.780 117.260 119.070 -0.050 0.000 3.052 4101 H HA 0.378 4.932 4.556 -0.004 0.000 0.257 4101 H C -0.293 174.994 175.328 -0.068 0.000 1.193 4101 H CA -0.433 55.599 56.048 -0.026 0.000 1.072 4101 H CB 0.160 29.921 29.762 -0.002 0.000 1.685 4101 H HN 0.077 nan 8.280 nan 0.000 0.630 4102 I N 3.721 124.126 120.570 -0.276 0.000 2.555 4102 I HA 0.130 4.297 4.170 -0.004 0.000 0.275 4102 I C -0.555 175.483 176.117 -0.132 0.000 1.082 4102 I CA -0.642 60.464 61.300 -0.323 0.000 1.167 4102 I CB 0.742 38.406 38.000 -0.559 0.000 1.312 4102 I HN 0.171 nan 8.210 nan 0.000 0.493 4103 N N 4.813 123.509 118.700 -0.006 0.000 2.508 4103 N HA 0.193 4.930 4.740 -0.004 0.000 0.264 4103 N C -0.010 175.499 175.510 -0.001 0.000 1.216 4103 N CA -0.565 52.485 53.050 0.000 0.000 0.943 4103 N CB 1.561 40.066 38.487 0.031 0.000 1.113 4103 N HN 0.097 nan 8.380 nan 0.000 0.447 4104 V N 0.922 120.825 119.914 -0.019 0.000 2.644 4104 V HA 0.124 4.242 4.120 -0.004 0.000 0.305 4104 V C 1.558 177.646 176.094 -0.009 0.000 1.053 4104 V CA 1.437 63.722 62.300 -0.024 0.000 1.186 4104 V CB -0.102 31.703 31.823 -0.030 0.000 0.895 4104 V HN 1.132 nan 8.190 nan 0.000 0.490 4105 G N 3.542 112.334 108.800 -0.015 0.000 2.184 4105 G HA2 -0.154 3.804 3.960 -0.004 0.000 0.206 4105 G HA3 -0.154 3.804 3.960 -0.004 0.000 0.206 4105 G C -0.226 174.711 174.900 0.062 0.000 0.995 4105 G CA -0.085 45.010 45.100 -0.009 0.000 0.651 4105 G HN 0.677 nan 8.290 nan 0.000 0.511 4106 D N 0.421 120.869 120.400 0.080 0.000 2.210 4106 D HA 0.512 5.150 4.640 -0.004 0.000 0.249 4106 D C 0.409 176.793 176.300 0.141 0.000 1.078 4106 D CA -0.222 53.875 54.000 0.161 0.000 0.875 4106 D CB 1.956 42.924 40.800 0.279 0.000 1.175 4106 D HN 0.088 nan 8.370 nan 0.000 0.440 4107 V N 3.774 123.776 119.914 0.147 0.000 2.322 4107 V HA 0.124 4.242 4.120 -0.004 0.000 0.258 4107 V C 0.287 176.450 176.094 0.114 0.000 1.074 4107 V CA -0.502 61.859 62.300 0.102 0.000 0.909 4107 V CB -0.197 31.670 31.823 0.074 0.000 1.090 4107 V HN 0.304 nan 8.190 nan 0.000 0.486 4108 L N 6.045 127.318 121.223 0.082 0.000 2.325 4108 L HA 0.427 4.764 4.340 -0.004 0.000 0.284 4108 L C 0.069 176.960 176.870 0.036 0.000 1.089 4108 L CA -0.100 54.780 54.840 0.067 0.000 0.836 4108 L CB 1.055 43.116 42.059 0.004 0.000 1.184 4108 L HN 0.487 nan 8.230 nan 0.000 0.444 4109 V N 3.154 123.093 119.914 0.043 0.000 2.427 4109 V HA 0.442 4.559 4.120 -0.004 0.000 0.286 4109 V C 0.295 176.397 176.094 0.014 0.000 1.034 4109 V CA 0.004 62.316 62.300 0.019 0.000 0.893 4109 V CB 1.905 33.736 31.823 0.013 0.000 0.982 4109 V HN 0.744 nan 8.190 nan 0.000 0.452 4110 T N 5.265 119.818 114.554 -0.001 0.000 2.837 4110 T HA 0.416 4.763 4.350 -0.004 0.000 0.285 4110 T C 1.073 175.773 174.700 -0.001 0.000 0.984 4110 T CA 0.348 62.442 62.100 -0.010 0.000 1.049 4110 T CB 1.397 70.249 68.868 -0.027 0.000 0.947 4110 T HN 1.024 nan 8.240 nan 0.000 0.472 4111 T N -0.343 114.210 114.554 -0.000 0.000 2.999 4111 T HA 0.601 4.948 4.350 -0.004 0.000 0.247 4111 T C 0.520 175.219 174.700 -0.002 0.000 1.012 4111 T CA -0.055 62.051 62.100 0.010 0.000 1.048 4111 T CB 0.420 69.299 68.868 0.019 0.000 1.020 4111 T HN 0.709 nan 8.240 nan 0.000 0.478 4112 A N 0.720 123.531 122.820 -0.016 0.000 2.574 4112 A HA 0.735 5.053 4.320 -0.004 0.000 0.297 4112 A C -0.912 176.646 177.584 -0.043 0.000 1.062 4112 A CA -0.762 51.260 52.037 -0.025 0.000 0.686 4112 A CB 1.653 20.638 19.000 -0.025 0.000 1.285 4112 A HN 0.222 nan 8.150 nan 0.000 0.403 4113 S N 0.042 115.714 115.700 -0.047 0.000 2.532 4113 S HA 0.575 5.042 4.470 -0.004 0.000 0.301 4113 S C -0.332 174.217 174.600 -0.084 0.000 1.083 4113 S CA -0.649 57.502 58.200 -0.081 0.000 1.025 4113 S CB 1.739 64.894 63.200 -0.074 0.000 1.056 4113 S HN 0.788 nan 8.310 nan 0.000 0.494 4114 V N 3.185 123.006 119.914 -0.156 0.000 2.397 4114 V HA 0.151 4.268 4.120 -0.004 0.000 0.262 4114 V C 0.674 176.683 176.094 -0.140 0.000 1.047 4114 V CA -0.071 62.125 62.300 -0.172 0.000 1.003 4114 V CB -0.541 31.032 31.823 -0.417 0.000 1.037 4114 V HN 0.672 nan 8.190 nan 0.000 0.480 4115 R N 5.264 125.742 120.500 -0.038 0.000 2.435 4115 R HA 0.226 4.563 4.340 -0.004 0.000 0.325 4115 R C 0.007 176.323 176.300 0.026 0.000 1.149 4115 R CA 0.086 56.192 56.100 0.010 0.000 0.995 4115 R CB 0.021 30.358 30.300 0.062 0.000 1.008 4115 R HN 0.654 nan 8.270 nan 0.000 0.470 4116 L N 3.613 124.834 121.223 -0.003 0.000 3.168 4116 L HA 0.214 4.552 4.340 -0.004 0.000 0.277 4116 L C -0.405 176.523 176.870 0.098 0.000 1.308 4116 L CA -0.259 54.609 54.840 0.047 0.000 0.976 4116 L CB -0.152 41.862 42.059 -0.076 0.000 1.383 4116 L HN 0.648 nan 8.230 nan 0.000 0.572 4117 D N -2.430 118.031 120.400 0.101 0.000 2.677 4117 D HA 0.242 4.879 4.640 -0.004 0.000 0.298 4117 D C 0.541 176.900 176.300 0.098 0.000 1.250 4117 D CA -0.244 53.813 54.000 0.096 0.000 0.888 4117 D CB 1.405 42.248 40.800 0.071 0.000 1.397 4117 D HN -0.096 nan 8.370 nan 0.000 0.461 4118 G N -0.805 108.046 108.800 0.084 0.000 2.608 4118 G HA2 0.249 4.207 3.960 -0.004 0.000 0.210 4118 G HA3 0.249 4.207 3.960 -0.004 0.000 0.210 4118 G C 1.245 176.187 174.900 0.070 0.000 1.139 4118 G CA 0.721 45.864 45.100 0.073 0.000 0.812 4118 G HN 0.625 nan 8.290 nan 0.000 0.529 4119 A N 1.548 124.420 122.820 0.086 0.000 2.014 4119 A HA 0.063 4.380 4.320 -0.004 0.000 0.218 4119 A C 2.629 180.328 177.584 0.192 0.000 1.163 4119 A CA 2.033 54.140 52.037 0.117 0.000 0.652 4119 A CB -0.505 18.583 19.000 0.147 0.000 0.808 4119 A HN 0.395 nan 8.150 nan 0.000 0.449 4120 S N 1.011 116.818 115.700 0.177 0.000 2.365 4120 S HA -0.211 4.257 4.470 -0.004 0.000 0.225 4120 S C 1.685 176.380 174.600 0.158 0.000 1.039 4120 S CA 1.633 59.952 58.200 0.198 0.000 1.033 4120 S CB -0.848 62.431 63.200 0.132 0.000 0.887 4120 S HN 0.494 nan 8.310 nan 0.000 0.447 4121 L N 1.348 122.628 121.223 0.095 0.000 2.349 4121 L HA -0.167 4.171 4.340 -0.004 0.000 0.220 4121 L C 2.698 179.564 176.870 -0.008 0.000 1.130 4121 L CA 1.529 56.398 54.840 0.048 0.000 0.791 4121 L CB -0.855 41.232 42.059 0.047 0.000 0.918 4121 L HN 0.577 nan 8.230 nan 0.000 0.444 4122 H N -0.366 118.586 119.070 -0.196 0.000 2.502 4122 H HA -0.084 4.469 4.556 -0.004 0.000 0.283 4122 H C 1.690 176.690 175.328 -0.548 0.000 1.015 4122 H CA 1.115 56.901 56.048 -0.437 0.000 1.298 4122 H CB 0.270 29.605 29.762 -0.712 0.000 1.411 4122 H HN 0.355 nan 8.280 nan 0.000 0.556 4123 F N 0.287 120.116 119.950 -0.203 0.000 2.717 4123 F HA 0.456 4.980 4.527 -0.005 0.000 0.297 4123 F C 0.858 176.509 175.800 -0.248 0.000 1.113 4123 F CA 0.249 58.067 58.000 -0.303 0.000 1.319 4123 F CB 1.007 39.865 39.000 -0.237 0.000 1.097 4123 F HN 0.190 nan 8.300 nan 0.000 0.595 4124 A N -0.482 122.317 122.820 -0.034 0.000 2.597 4124 A HA 0.623 4.940 4.320 -0.004 0.000 0.292 4124 A C -2.912 174.665 177.584 -0.010 0.000 1.057 4124 A CA -1.390 50.586 52.037 -0.102 0.000 0.674 4124 A CB 0.413 19.308 19.000 -0.175 0.000 1.278 4124 A HN -0.204 nan 8.150 nan 0.000 0.416 4125 P HA 0.264 nan 4.420 nan 0.000 0.274 4125 P C 1.191 178.547 177.300 0.093 0.000 1.246 4125 P CA -0.636 62.493 63.100 0.047 0.000 0.795 4125 P CB 0.602 32.333 31.700 0.051 0.000 1.006 4126 L N 0.920 122.194 121.223 0.084 0.000 2.137 4126 L HA -0.260 4.078 4.340 -0.004 0.000 0.213 4126 L C 1.774 178.714 176.870 0.117 0.000 1.085 4126 L CA 2.049 56.949 54.840 0.100 0.000 0.760 4126 L CB -0.357 41.755 42.059 0.088 0.000 0.893 4126 L HN 0.479 nan 8.230 nan 0.000 0.434 4127 E N -0.770 119.499 120.200 0.115 0.000 2.077 4127 E HA -0.214 4.134 4.350 -0.004 0.000 0.193 4127 E C 0.843 177.536 176.600 0.154 0.000 0.989 4127 E CA 0.414 56.883 56.400 0.116 0.000 0.800 4127 E CB -0.222 29.535 29.700 0.096 0.000 0.746 4127 E HN 0.320 nan 8.360 nan 0.000 0.452 4128 F N 2.920 122.885 119.950 0.025 0.000 2.589 4128 F HA 0.054 4.580 4.527 -0.002 0.000 0.352 4128 F C -1.988 173.824 175.800 0.021 0.000 1.168 4128 F CA -1.807 56.205 58.000 0.020 0.000 1.353 4128 F CB 0.538 39.550 39.000 0.020 0.000 1.116 4128 F HN -0.138 nan 8.300 nan 0.000 0.608 4129 P HA 0.290 nan 4.420 nan 0.000 0.290 4129 P C -1.878 175.376 177.300 -0.077 0.000 1.275 4129 P CA -0.648 62.323 63.100 -0.215 0.000 0.841 4129 P CB 1.693 33.205 31.700 -0.312 0.000 1.042 4130 A N 3.319 126.153 122.820 0.025 0.000 2.736 4130 A HA 0.511 4.829 4.320 -0.004 0.000 0.335 4130 A C 0.278 177.867 177.584 0.009 0.000 1.446 4130 A CA -0.524 51.553 52.037 0.067 0.000 1.028 4130 A CB -0.655 18.383 19.000 0.063 0.000 1.154 4130 A HN 0.419 nan 8.150 nan 0.000 0.507 4131 V N -0.435 119.476 119.914 -0.005 0.000 2.667 4131 V HA 0.915 5.032 4.120 -0.004 0.000 0.308 4131 V C 0.590 176.694 176.094 0.016 0.000 1.048 4131 V CA -0.565 61.728 62.300 -0.012 0.000 0.928 4131 V CB 0.888 32.685 31.823 -0.044 0.000 1.004 4131 V HN 1.036 nan 8.190 nan 0.000 0.444 4132 A N 2.321 125.152 122.820 0.019 0.000 2.325 4132 A HA 0.330 4.648 4.320 -0.004 0.000 0.260 4132 A C 0.247 177.863 177.584 0.053 0.000 1.133 4132 A CA 0.160 52.215 52.037 0.031 0.000 0.801 4132 A CB 0.042 19.057 19.000 0.025 0.000 1.092 4132 A HN 1.107 nan 8.150 nan 0.000 0.504 4133 D N -1.299 119.136 120.400 0.059 0.000 2.163 4133 D HA 0.221 4.859 4.640 -0.004 0.000 0.248 4133 D C 0.692 177.056 176.300 0.107 0.000 1.035 4133 D CA -0.478 53.573 54.000 0.085 0.000 0.872 4133 D CB 1.067 41.908 40.800 0.069 0.000 1.183 4133 D HN 0.411 nan 8.370 nan 0.000 0.445 4134 F N 2.792 122.743 119.950 0.001 0.000 2.069 4134 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 4134 F C 2.231 178.031 175.800 -0.001 0.000 1.113 4134 F CA 1.679 59.677 58.000 -0.002 0.000 1.214 4134 F CB 0.300 39.297 39.000 -0.004 0.000 0.978 4134 F HN 0.534 nan 8.300 nan 0.000 0.474 4135 E N -0.424 119.669 120.200 -0.177 0.000 2.058 4135 E HA -0.252 4.096 4.350 -0.004 0.000 0.194 4135 E C 2.257 178.741 176.600 -0.194 0.000 0.997 4135 E CA 2.077 58.330 56.400 -0.245 0.000 0.801 4135 E CB -0.338 29.316 29.700 -0.078 0.000 0.746 4135 E HN 0.519 nan 8.360 nan 0.000 0.450 4136 C N -0.001 119.241 119.300 -0.096 0.000 2.436 4136 C HA -0.133 4.325 4.460 -0.004 0.000 0.277 4136 C C 2.759 177.701 174.990 -0.081 0.000 1.241 4136 C CA 1.360 60.339 59.018 -0.065 0.000 1.721 4136 C CB -1.309 26.423 27.740 -0.014 0.000 2.043 4136 C HN 0.546 nan 8.230 nan 0.000 0.472 4137 T N 1.038 115.545 114.554 -0.078 0.000 2.665 4137 T HA -0.204 4.144 4.350 -0.004 0.000 0.268 4137 T C 1.718 176.355 174.700 -0.106 0.000 1.035 4137 T CA 2.291 64.353 62.100 -0.064 0.000 1.151 4137 T CB -0.792 68.062 68.868 -0.023 0.000 0.862 4137 T HN 0.627 nan 8.240 nan 0.000 0.438 4138 T N 2.266 116.693 114.554 -0.213 0.000 2.635 4138 T HA -0.144 4.204 4.350 -0.004 0.000 0.267 4138 T C 2.440 177.052 174.700 -0.147 0.000 1.040 4138 T CA 1.462 63.419 62.100 -0.238 0.000 1.156 4138 T CB -0.793 67.800 68.868 -0.458 0.000 0.863 4138 T HN 0.491 nan 8.240 nan 0.000 0.430 4139 A N 1.030 123.766 122.820 -0.140 0.000 1.940 4139 A HA -0.041 4.277 4.320 -0.004 0.000 0.219 4139 A C 2.332 179.877 177.584 -0.065 0.000 1.176 4139 A CA 1.382 53.363 52.037 -0.093 0.000 0.631 4139 A CB -0.900 18.050 19.000 -0.083 0.000 0.814 4139 A HN 0.506 nan 8.150 nan 0.000 0.446 4140 L N -1.132 120.056 121.223 -0.057 0.000 2.141 4140 L HA -0.113 4.225 4.340 -0.004 0.000 0.209 4140 L C 2.467 179.316 176.870 -0.035 0.000 1.094 4140 L CA 0.737 55.555 54.840 -0.037 0.000 0.763 4140 L CB -0.402 41.643 42.059 -0.024 0.000 0.908 4140 L HN 0.250 nan 8.230 nan 0.000 0.437 4141 V N -0.502 119.387 119.914 -0.043 0.000 2.379 4141 V HA -0.172 3.945 4.120 -0.004 0.000 0.245 4141 V C 2.507 178.576 176.094 -0.041 0.000 1.044 4141 V CA 1.411 63.689 62.300 -0.037 0.000 1.036 4141 V CB -0.235 31.568 31.823 -0.033 0.000 0.664 4141 V HN 0.408 nan 8.190 nan 0.000 0.453 4142 E N 0.421 120.591 120.200 -0.050 0.000 2.051 4142 E HA -0.205 4.143 4.350 -0.004 0.000 0.192 4142 E C 2.328 178.903 176.600 -0.042 0.000 0.991 4142 E CA 1.534 57.906 56.400 -0.047 0.000 0.799 4142 E CB -0.558 29.109 29.700 -0.055 0.000 0.748 4142 E HN 0.571 nan 8.360 nan 0.000 0.449 4143 A N 1.904 124.699 122.820 -0.042 0.000 1.851 4143 A HA -0.133 4.184 4.320 -0.004 0.000 0.216 4143 A C 2.510 180.071 177.584 -0.039 0.000 1.195 4143 A CA 2.437 54.452 52.037 -0.038 0.000 0.622 4143 A CB -0.875 18.105 19.000 -0.033 0.000 0.831 4143 A HN 0.283 nan 8.150 nan 0.000 0.444 4144 A N -0.831 121.968 122.820 -0.035 0.000 1.986 4144 A HA -0.222 4.096 4.320 -0.004 0.000 0.220 4144 A C 2.056 179.613 177.584 -0.046 0.000 1.171 4144 A CA 2.518 54.533 52.037 -0.036 0.000 0.640 4144 A CB -0.376 18.608 19.000 -0.025 0.000 0.811 4144 A HN 0.387 nan 8.150 nan 0.000 0.451 4145 K N 0.047 120.421 120.400 -0.044 0.000 2.296 4145 K HA 0.107 4.424 4.320 -0.004 0.000 0.200 4145 K C 1.994 178.566 176.600 -0.046 0.000 1.048 4145 K CA 1.252 57.512 56.287 -0.046 0.000 0.966 4145 K CB -0.313 32.162 32.500 -0.041 0.000 0.754 4145 K HN 0.390 nan 8.250 nan 0.000 0.466 4146 S N 0.304 115.977 115.700 -0.045 0.000 2.453 4146 S HA -0.001 4.467 4.470 -0.004 0.000 0.231 4146 S C 1.458 176.025 174.600 -0.054 0.000 1.005 4146 S CA 1.003 59.177 58.200 -0.044 0.000 0.949 4146 S CB -0.183 62.993 63.200 -0.040 0.000 0.774 4146 S HN 0.572 nan 8.310 nan 0.000 0.510 4147 I N -1.587 118.942 120.570 -0.068 0.000 3.941 4147 I HA 0.451 4.619 4.170 -0.004 0.000 0.335 4147 I C 0.913 176.966 176.117 -0.108 0.000 1.402 4147 I CA 0.004 61.246 61.300 -0.096 0.000 1.112 4147 I CB -0.391 37.533 38.000 -0.125 0.000 1.043 4147 I HN 0.211 nan 8.210 nan 0.000 0.395 4148 G N 2.213 110.966 108.800 -0.077 0.000 2.321 4148 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.287 4148 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.287 4148 G C 0.296 175.156 174.900 -0.068 0.000 1.018 4148 G CA 0.334 45.394 45.100 -0.067 0.000 0.855 4148 G HN 0.971 nan 8.290 nan 0.000 0.507 4149 A N 0.040 122.818 122.820 -0.071 0.000 2.274 4149 A HA 0.713 5.030 4.320 -0.004 0.000 0.309 4149 A C 1.144 178.711 177.584 -0.029 0.000 1.226 4149 A CA 0.508 52.523 52.037 -0.036 0.000 0.853 4149 A CB 0.488 19.473 19.000 -0.027 0.000 1.146 4149 A HN 0.975 nan 8.150 nan 0.000 0.518 4150 T N 3.348 117.888 114.554 -0.023 0.000 3.048 4150 T HA -0.023 4.325 4.350 -0.004 0.000 0.248 4150 T C 0.779 175.364 174.700 -0.192 0.000 0.765 4150 T CA 1.140 63.181 62.100 -0.098 0.000 3.560 4150 T CB -1.769 67.074 68.868 -0.042 0.000 0.799 4150 T HN 0.720 nan 8.240 nan 0.000 0.281 4151 T N 3.228 117.697 114.554 -0.140 0.000 2.934 4151 T HA -0.014 4.333 4.350 -0.004 0.000 0.321 4151 T C 0.294 174.852 174.700 -0.237 0.000 1.080 4151 T CA 0.214 62.252 62.100 -0.103 0.000 1.132 4151 T CB 0.230 69.060 68.868 -0.063 0.000 1.039 4151 T HN 0.493 nan 8.240 nan 0.000 0.543 4152 H N 0.691 119.772 119.070 0.020 0.000 2.934 4152 H HA 0.399 4.952 4.556 -0.005 0.000 0.340 4152 H C -0.906 174.433 175.328 0.019 0.000 1.008 4152 H CA -0.484 55.584 56.048 0.032 0.000 1.317 4152 H CB 1.431 31.223 29.762 0.049 0.000 1.670 4152 H HN 0.307 nan 8.280 nan 0.000 0.516 4153 V N 2.212 122.199 119.914 0.121 0.000 2.472 4153 V HA 0.822 4.939 4.120 -0.004 0.000 0.290 4153 V C 0.730 176.865 176.094 0.068 0.000 1.037 4153 V CA -0.270 62.073 62.300 0.071 0.000 0.908 4153 V CB 1.380 33.228 31.823 0.042 0.000 0.985 4153 V HN 1.009 nan 8.190 nan 0.000 0.454 4154 G N 2.646 111.471 108.800 0.041 0.000 2.393 4154 G HA2 0.466 4.423 3.960 -0.004 0.000 0.264 4154 G HA3 0.466 4.423 3.960 -0.004 0.000 0.264 4154 G C -1.593 173.305 174.900 -0.004 0.000 1.221 4154 G CA -0.379 44.736 45.100 0.025 0.000 0.912 4154 G HN 0.579 nan 8.290 nan 0.000 0.483 4155 V N 0.542 120.444 119.914 -0.020 0.000 2.547 4155 V HA 0.754 4.871 4.120 -0.004 0.000 0.299 4155 V C 0.151 176.182 176.094 -0.105 0.000 1.040 4155 V CA -0.273 61.996 62.300 -0.052 0.000 0.913 4155 V CB 1.562 33.363 31.823 -0.037 0.000 0.992 4155 V HN 0.827 nan 8.190 nan 0.000 0.449 4156 T N 2.770 117.237 114.554 -0.145 0.000 2.908 4156 T HA 0.748 5.096 4.350 -0.004 0.000 0.290 4156 T C -0.431 174.069 174.700 -0.333 0.000 1.034 4156 T CA -0.398 61.565 62.100 -0.228 0.000 1.010 4156 T CB 1.810 70.579 68.868 -0.165 0.000 1.068 4156 T HN 0.920 nan 8.240 nan 0.000 0.481 4157 A N 1.514 123.995 122.820 -0.565 0.000 2.291 4157 A HA 0.652 4.970 4.320 -0.004 0.000 0.311 4157 A C -0.012 177.280 177.584 -0.486 0.000 1.224 4157 A CA -0.612 50.973 52.037 -0.754 0.000 0.821 4157 A CB 0.749 18.879 19.000 -1.450 0.000 1.172 4157 A HN 0.623 nan 8.150 nan 0.000 0.494 4158 S N 2.302 117.872 115.700 -0.218 0.000 2.409 4158 S HA 0.351 4.819 4.470 -0.004 0.000 0.308 4158 S C 0.516 175.147 174.600 0.052 0.000 1.080 4158 S CA -0.244 57.939 58.200 -0.027 0.000 1.081 4158 S CB 0.188 63.373 63.200 -0.026 0.000 1.009 4158 S HN 0.739 nan 8.310 nan 0.000 0.502 4159 S N 2.090 117.885 115.700 0.158 0.000 2.617 4159 S HA 0.202 4.670 4.470 -0.004 0.000 0.269 4159 S C 0.612 175.230 174.600 0.031 0.000 1.292 4159 S CA -0.698 57.542 58.200 0.066 0.000 1.010 4159 S CB 0.704 63.879 63.200 -0.043 0.000 0.944 4159 S HN 0.659 nan 8.310 nan 0.000 0.536 4160 D N 0.899 121.313 120.400 0.024 0.000 2.463 4160 D HA 0.226 4.864 4.640 -0.004 0.000 0.224 4160 D C -0.671 175.631 176.300 0.004 0.000 1.174 4160 D CA 0.097 54.112 54.000 0.026 0.000 0.829 4160 D CB 0.184 41.014 40.800 0.051 0.000 0.993 4160 D HN 0.451 nan 8.370 nan 0.000 0.497 4161 T N -0.306 114.224 114.554 -0.041 0.000 2.932 4161 T HA 0.173 4.520 4.350 -0.004 0.000 0.318 4161 T C -0.559 174.041 174.700 -0.166 0.000 1.265 4161 T CA -0.627 61.447 62.100 -0.044 0.000 1.036 4161 T CB 1.088 69.951 68.868 -0.009 0.000 1.209 4161 T HN -0.138 nan 8.240 nan 0.000 0.484 4162 F N 4.220 124.011 119.950 -0.265 0.000 2.563 4162 F HA 0.108 4.633 4.527 -0.003 0.000 0.323 4162 F C 0.319 175.942 175.800 -0.295 0.000 1.297 4162 F CA -0.185 57.545 58.000 -0.449 0.000 1.026 4162 F CB -1.080 37.770 39.000 -0.250 0.000 1.410 4162 F HN 0.636 nan 8.300 nan 0.000 0.656 4163 Y N 2.291 122.336 120.300 -0.425 0.000 3.066 4163 Y HA -0.312 4.236 4.550 -0.004 0.000 0.218 4163 Y C -1.635 174.163 175.900 -0.170 0.000 1.127 4163 Y CA -0.455 57.379 58.100 -0.443 0.000 1.176 4163 Y CB -2.628 35.373 38.460 -0.764 0.000 1.236 4163 Y HN 0.369 nan 8.280 nan 0.000 0.591 4164 P HA 0.385 nan 4.420 nan 0.000 0.338 4164 P C 1.436 178.749 177.300 0.021 0.000 1.428 4164 P CA 1.197 64.336 63.100 0.065 0.000 0.867 4164 P CB 0.628 32.362 31.700 0.057 0.000 2.125 4165 G N -0.452 108.371 108.800 0.038 0.000 2.596 4165 G HA2 -0.213 3.744 3.960 -0.004 0.000 0.258 4165 G HA3 -0.213 3.744 3.960 -0.004 0.000 0.258 4165 G C -0.229 174.706 174.900 0.059 0.000 1.207 4165 G CA 0.562 45.688 45.100 0.043 0.000 0.954 4165 G HN 0.688 nan 8.290 nan 0.000 0.551 4166 Q N 0.534 120.367 119.800 0.055 0.000 2.632 4166 Q HA 0.478 4.816 4.340 -0.004 0.000 0.352 4166 Q C -0.539 175.495 176.000 0.057 0.000 0.821 4166 Q CA 0.294 56.133 55.803 0.060 0.000 1.060 4166 Q CB 0.475 29.248 28.738 0.058 0.000 1.429 4166 Q HN 0.555 nan 8.270 nan 0.000 0.391 4167 E N 1.242 121.480 120.200 0.064 0.000 3.935 4167 E HA 0.140 4.488 4.350 -0.004 0.000 0.226 4167 E C -0.675 176.006 176.600 0.136 0.000 1.220 4167 E CA -0.436 56.004 56.400 0.067 0.000 1.226 4167 E CB 0.334 30.047 29.700 0.022 0.000 1.237 4167 E HN 0.282 nan 8.360 nan 0.000 0.417 4168 R N 1.799 122.372 120.500 0.121 0.000 2.247 4168 R HA -0.230 4.108 4.340 -0.004 0.000 0.214 4168 R C -1.584 174.843 176.300 0.212 0.000 0.709 4168 R CA 1.032 57.205 56.100 0.122 0.000 0.482 4168 R CB -1.187 29.159 30.300 0.077 0.000 1.360 4168 R HN 0.380 nan 8.270 nan 0.000 0.542 4169 Y N 0.299 120.612 120.300 0.021 0.000 2.470 4169 Y HA 0.148 4.696 4.550 -0.004 0.000 0.341 4169 Y C -0.180 175.758 175.900 0.063 0.000 1.021 4169 Y CA -1.102 57.036 58.100 0.064 0.000 1.025 4169 Y CB 1.452 39.960 38.460 0.080 0.000 1.266 4169 Y HN 0.244 nan 8.280 nan 0.000 0.448 4170 D N 2.958 123.406 120.400 0.080 0.000 2.520 4170 D HA 0.100 4.738 4.640 -0.004 0.000 0.243 4170 D C 0.268 176.615 176.300 0.078 0.000 1.160 4170 D CA 0.994 55.004 54.000 0.017 0.000 0.877 4170 D CB 1.238 41.983 40.800 -0.091 0.000 1.150 4170 D HN 0.782 nan 8.370 nan 0.000 0.494 4171 T N 0.537 115.079 114.554 -0.021 0.000 3.847 4171 T HA 0.018 4.365 4.350 -0.004 0.000 0.323 4171 T C -0.779 173.964 174.700 0.071 0.000 0.888 4171 T CA -0.257 61.862 62.100 0.032 0.000 1.157 4171 T CB -0.025 68.887 68.868 0.074 0.000 1.070 4171 T HN 0.573 nan 8.240 nan 0.000 0.538 4172 Y N 0.781 121.100 120.300 0.032 0.000 2.683 4172 Y HA -0.028 4.519 4.550 -0.004 0.000 0.365 4172 Y C 0.697 176.609 175.900 0.021 0.000 1.311 4172 Y CA -0.251 57.861 58.100 0.020 0.000 1.994 4172 Y CB -0.160 38.306 38.460 0.010 0.000 1.430 4172 Y HN 0.401 nan 8.280 nan 0.000 0.619 4173 S N 2.276 118.253 115.700 0.460 0.000 2.078 4173 S HA 0.677 5.145 4.470 -0.004 0.000 0.194 4173 S C 1.556 176.216 174.600 0.101 0.000 1.346 4173 S CA 0.664 58.989 58.200 0.209 0.000 1.309 4173 S CB -0.005 63.304 63.200 0.182 0.000 0.721 4173 S HN 2.257 nan 8.310 nan 0.000 0.396 4174 G N 1.053 109.882 108.800 0.048 0.000 5.059 4174 G HA2 -0.425 3.532 3.960 -0.004 0.000 0.336 4174 G HA3 -0.425 3.532 3.960 -0.004 0.000 0.336 4174 G C 1.374 176.282 174.900 0.013 0.000 1.364 4174 G CA 2.485 47.586 45.100 0.002 0.000 1.020 4174 G HN 1.277 nan 8.290 nan 0.000 0.807 4175 R N -0.176 120.332 120.500 0.015 0.000 2.062 4175 R HA 0.613 4.951 4.340 -0.004 0.000 0.226 4175 R C 2.627 178.941 176.300 0.024 0.000 1.125 4175 R CA 2.505 58.614 56.100 0.015 0.000 0.966 4175 R CB -1.187 29.119 30.300 0.010 0.000 0.861 4175 R HN 2.308 nan 8.270 nan 0.000 0.433 4176 V N -2.216 117.724 119.914 0.042 0.000 0.691 4176 V HA -0.247 3.870 4.120 -0.004 0.000 0.092 4176 V C 0.913 177.020 176.094 0.021 0.000 0.769 4176 V CA 0.892 63.220 62.300 0.046 0.000 3.097 4176 V CB -1.537 30.314 31.823 0.046 0.000 0.181 4176 V HN 0.747 nan 8.190 nan 0.000 0.065 4177 V N 1.711 121.630 119.914 0.008 0.000 2.854 4177 V HA 0.486 4.604 4.120 -0.004 0.000 0.366 4177 V C 1.068 177.069 176.094 -0.155 0.000 1.322 4177 V CA 1.635 63.905 62.300 -0.050 0.000 1.243 4177 V CB 0.011 31.829 31.823 -0.008 0.000 1.337 4177 V HN 1.038 nan 8.190 nan 0.000 0.585 4178 R N 2.180 122.626 120.500 -0.091 0.000 3.726 4178 R HA -0.377 3.961 4.340 -0.004 0.000 0.460 4178 R C 1.463 177.701 176.300 -0.103 0.000 0.286 4178 R CA 3.077 59.125 56.100 -0.086 0.000 1.156 4178 R CB -1.631 28.628 30.300 -0.070 0.000 0.783 4178 R HN 0.938 nan 8.270 nan 0.000 0.499 4179 H N -0.704 118.272 119.070 -0.156 0.000 2.565 4179 H HA 0.137 4.691 4.556 -0.004 0.000 0.285 4179 H C 0.638 175.766 175.328 -0.334 0.000 1.064 4179 H CA 1.410 57.289 56.048 -0.282 0.000 1.196 4179 H CB -0.657 28.855 29.762 -0.417 0.000 1.332 4179 H HN 0.342 nan 8.280 nan 0.000 0.621 4180 F N 0.917 120.878 119.950 0.019 0.000 2.619 4180 F HA 0.275 4.800 4.527 -0.005 0.000 0.382 4180 F C 0.079 175.911 175.800 0.053 0.000 1.466 4180 F CA -1.112 56.940 58.000 0.086 0.000 1.137 4180 F CB 0.745 39.814 39.000 0.115 0.000 1.205 4180 F HN -0.056 nan 8.300 nan 0.000 0.525 4181 K N 2.087 122.601 120.400 0.190 0.000 2.686 4181 K HA 0.360 4.677 4.320 -0.004 0.000 0.244 4181 K C 0.273 176.937 176.600 0.106 0.000 1.262 4181 K CA -0.094 56.264 56.287 0.118 0.000 1.199 4181 K CB -0.210 32.334 32.500 0.074 0.000 1.428 4181 K HN 0.534 nan 8.250 nan 0.000 0.247 4182 G N -0.480 108.394 108.800 0.122 0.000 2.169 4182 G HA2 0.201 4.158 3.960 -0.004 0.000 0.286 4182 G HA3 0.201 4.158 3.960 -0.004 0.000 0.286 4182 G C -0.019 174.908 174.900 0.044 0.000 1.742 4182 G CA -0.067 45.067 45.100 0.056 0.000 0.904 4182 G HN 0.223 nan 8.290 nan 0.000 0.735 4183 S N 1.882 117.595 115.700 0.021 0.000 4.997 4183 S HA 0.169 4.636 4.470 -0.004 0.000 0.169 4183 S C 1.877 176.558 174.600 0.135 0.000 1.122 4183 S CA 0.949 59.193 58.200 0.073 0.000 1.305 4183 S CB -0.417 62.986 63.200 0.338 0.000 1.806 4183 S HN 0.550 nan 8.310 nan 0.000 0.547 4184 M N 2.298 122.012 119.600 0.189 0.000 2.073 4184 M HA -0.017 4.460 4.480 -0.004 0.000 0.258 4184 M C 1.555 177.912 176.300 0.095 0.000 1.070 4184 M CA 1.991 57.402 55.300 0.184 0.000 1.103 4184 M CB -1.138 31.526 32.600 0.106 0.000 1.321 4184 M HN 0.501 nan 8.290 nan 0.000 0.405 4185 E N -0.662 119.549 120.200 0.019 0.000 2.482 4185 E HA -0.102 4.245 4.350 -0.004 0.000 0.196 4185 E C 1.247 177.798 176.600 -0.082 0.000 1.047 4185 E CA 0.536 56.926 56.400 -0.016 0.000 0.869 4185 E CB 0.011 29.701 29.700 -0.017 0.000 0.836 4185 E HN 0.666 nan 8.360 nan 0.000 0.520 4186 E N -1.106 118.982 120.200 -0.186 0.000 2.460 4186 E HA 0.009 4.357 4.350 -0.004 0.000 0.200 4186 E C 1.087 177.348 176.600 -0.566 0.000 1.011 4186 E CA -0.029 56.140 56.400 -0.385 0.000 0.912 4186 E CB 0.210 29.609 29.700 -0.502 0.000 0.953 4186 E HN 0.275 nan 8.360 nan 0.000 0.494 4187 W N 0.908 122.204 121.300 -0.008 0.000 2.762 4187 W HA 0.124 4.781 4.660 -0.005 0.000 0.265 4187 W C 2.202 178.693 176.519 -0.046 0.000 1.263 4187 W CA -0.192 57.132 57.345 -0.035 0.000 1.411 4187 W CB 0.486 29.941 29.460 -0.008 0.000 1.065 4187 W HN 0.007 nan 8.180 nan 0.000 0.609 4188 Q N 0.618 120.491 119.800 0.121 0.000 1.990 4188 Q HA -0.141 4.197 4.340 -0.004 0.000 0.200 4188 Q C 2.394 178.412 176.000 0.029 0.000 0.980 4188 Q CA 1.709 57.547 55.803 0.060 0.000 0.832 4188 Q CB -0.621 28.139 28.738 0.037 0.000 0.897 4188 Q HN 0.202 nan 8.270 nan 0.000 0.427 4189 A N 0.401 123.217 122.820 -0.007 0.000 2.272 4189 A HA -0.123 4.195 4.320 -0.004 0.000 0.213 4189 A C 1.651 179.229 177.584 -0.011 0.000 1.183 4189 A CA 1.059 53.087 52.037 -0.016 0.000 0.719 4189 A CB -0.368 18.606 19.000 -0.043 0.000 0.771 4189 A HN 0.341 nan 8.150 nan 0.000 0.484 4190 M N -2.068 117.535 119.600 0.004 0.000 2.371 4190 M HA 0.230 4.708 4.480 -0.004 0.000 0.246 4190 M C 1.253 177.581 176.300 0.047 0.000 1.103 4190 M CA 0.745 56.058 55.300 0.022 0.000 1.010 4190 M CB 0.352 32.981 32.600 0.049 0.000 1.457 4190 M HN 0.604 nan 8.290 nan 0.000 0.486 4191 G N 1.634 110.465 108.800 0.052 0.000 2.132 4191 G HA2 -0.179 3.778 3.960 -0.004 0.000 0.228 4191 G HA3 -0.179 3.778 3.960 -0.004 0.000 0.228 4191 G C -0.031 174.891 174.900 0.036 0.000 1.000 4191 G CA -0.304 44.830 45.100 0.056 0.000 0.693 4191 G HN 0.300 nan 8.290 nan 0.000 0.515 4192 V N 1.229 121.165 119.914 0.037 0.000 2.715 4192 V HA 0.379 4.497 4.120 -0.004 0.000 0.299 4192 V C 1.671 177.717 176.094 -0.081 0.000 1.054 4192 V CA 0.861 63.141 62.300 -0.033 0.000 1.077 4192 V CB 1.400 33.197 31.823 -0.044 0.000 0.972 4192 V HN 0.387 nan 8.190 nan 0.000 0.484 4193 M N 3.047 122.570 119.600 -0.128 0.000 2.534 4193 M HA 0.237 4.714 4.480 -0.004 0.000 0.263 4193 M C 0.472 176.657 176.300 -0.191 0.000 1.152 4193 M CA 0.580 55.785 55.300 -0.157 0.000 1.145 4193 M CB 0.053 32.572 32.600 -0.134 0.000 1.333 4193 M HN 0.952 nan 8.290 nan 0.000 0.477 4194 N N -1.850 116.715 118.700 -0.224 0.000 3.046 4194 N HA 0.304 5.042 4.740 -0.004 0.000 0.243 4194 N C -1.909 173.398 175.510 -0.339 0.000 1.452 4194 N CA -0.887 52.025 53.050 -0.230 0.000 0.882 4194 N CB 1.199 39.571 38.487 -0.190 0.000 1.425 4194 N HN -0.134 nan 8.380 nan 0.000 0.517 4195 Y N 0.025 120.167 120.300 -0.262 0.000 2.377 4195 Y HA 0.598 5.146 4.550 -0.004 0.000 0.339 4195 Y C -0.313 175.431 175.900 -0.260 0.000 1.011 4195 Y CA -0.046 57.891 58.100 -0.272 0.000 1.093 4195 Y CB 1.560 39.837 38.460 -0.305 0.000 1.201 4195 Y HN 0.539 nan 8.280 nan 0.000 0.455 4196 E N 2.271 122.547 120.200 0.127 0.000 2.449 4196 E HA 0.321 4.668 4.350 -0.004 0.000 0.278 4196 E C -0.801 175.918 176.600 0.198 0.000 1.059 4196 E CA -0.598 55.905 56.400 0.172 0.000 0.854 4196 E CB 1.815 31.534 29.700 0.033 0.000 1.465 4196 E HN 0.722 nan 8.360 nan 0.000 0.462 4197 M N 0.365 120.055 119.600 0.150 0.000 2.300 4197 M HA 0.149 4.627 4.480 -0.004 0.000 0.313 4197 M C 0.797 177.129 176.300 0.054 0.000 0.988 4197 M CA 0.174 55.521 55.300 0.078 0.000 1.012 4197 M CB 0.840 33.460 32.600 0.032 0.000 1.586 4197 M HN 0.297 nan 8.290 nan 0.000 0.562 4198 E N -0.692 119.535 120.200 0.045 0.000 2.536 4198 E HA 0.194 4.542 4.350 -0.004 0.000 0.220 4198 E C 1.306 177.909 176.600 0.004 0.000 0.876 4198 E CA 0.457 56.873 56.400 0.028 0.000 1.190 4198 E CB 0.009 29.729 29.700 0.032 0.000 1.191 4198 E HN 0.264 nan 8.360 nan 0.000 0.557 4199 S N 2.874 118.573 115.700 -0.002 0.000 2.389 4199 S HA -0.283 4.184 4.470 -0.004 0.000 0.229 4199 S C 2.338 176.925 174.600 -0.022 0.000 1.048 4199 S CA 1.790 59.977 58.200 -0.021 0.000 1.117 4199 S CB -0.694 62.484 63.200 -0.037 0.000 1.020 4199 S HN 0.428 nan 8.310 nan 0.000 0.430 4200 A N 2.167 124.977 122.820 -0.016 0.000 1.849 4200 A HA -0.187 4.131 4.320 -0.004 0.000 0.217 4200 A C 2.461 180.054 177.584 0.015 0.000 1.202 4200 A CA 2.597 54.633 52.037 -0.001 0.000 0.629 4200 A CB -1.913 17.091 19.000 0.007 0.000 0.834 4200 A HN 0.554 nan 8.150 nan 0.000 0.447 4201 T N 0.173 114.741 114.554 0.024 0.000 2.620 4201 T HA -0.267 4.081 4.350 -0.004 0.000 0.267 4201 T C 1.841 176.511 174.700 -0.050 0.000 1.044 4201 T CA 1.888 64.007 62.100 0.032 0.000 1.161 4201 T CB -0.604 68.291 68.868 0.045 0.000 0.862 4201 T HN 0.422 nan 8.240 nan 0.000 0.438 4202 L N 0.310 121.486 121.223 -0.080 0.000 2.056 4202 L HA 0.019 4.357 4.340 -0.004 0.000 0.207 4202 L C 2.083 178.879 176.870 -0.124 0.000 1.078 4202 L CA 1.460 56.210 54.840 -0.150 0.000 0.749 4202 L CB -0.633 41.348 42.059 -0.130 0.000 0.901 4202 L HN 0.081 nan 8.230 nan 0.000 0.433 4203 L N -0.334 120.856 121.223 -0.054 0.000 2.017 4203 L HA -0.156 4.182 4.340 -0.004 0.000 0.208 4203 L C 2.552 179.431 176.870 0.016 0.000 1.073 4203 L CA 2.221 57.051 54.840 -0.016 0.000 0.745 4203 L CB -2.018 40.043 42.059 0.003 0.000 0.894 4203 L HN 0.328 nan 8.230 nan 0.000 0.432 4204 T N -0.437 114.138 114.554 0.036 0.000 2.684 4204 T HA -0.194 4.153 4.350 -0.004 0.000 0.267 4204 T C 1.128 175.811 174.700 -0.029 0.000 1.036 4204 T CA 0.841 62.999 62.100 0.097 0.000 1.148 4204 T CB -0.261 68.677 68.868 0.117 0.000 0.863 4204 T HN 0.253 nan 8.240 nan 0.000 0.436 4205 M N 1.106 120.595 119.600 -0.184 0.000 2.193 4205 M HA 0.388 4.866 4.480 -0.004 0.000 0.342 4205 M C -0.434 175.681 176.300 -0.309 0.000 1.413 4205 M CA -0.101 54.926 55.300 -0.454 0.000 1.191 4205 M CB -0.251 31.794 32.600 -0.924 0.000 1.633 4205 M HN 0.401 nan 8.290 nan 0.000 0.458 4206 C N 2.699 121.882 119.300 -0.194 0.000 6.033 4206 C HA -0.052 4.406 4.460 -0.004 0.000 0.196 4206 C C 0.954 175.946 174.990 0.003 0.000 0.620 4206 C CA 0.181 59.145 59.018 -0.089 0.000 2.272 4206 C CB -1.100 26.599 27.740 -0.069 0.000 1.316 4206 C HN 0.916 nan 8.230 nan 0.000 0.335 4207 A N 0.971 123.830 122.820 0.065 0.000 3.030 4207 A HA 0.565 4.883 4.320 -0.004 0.000 0.273 4207 A C 0.802 178.463 177.584 0.129 0.000 1.841 4207 A CA 1.586 53.730 52.037 0.179 0.000 1.479 4207 A CB -0.467 18.739 19.000 0.343 0.000 1.048 4207 A HN 0.832 nan 8.150 nan 0.000 0.612 4208 S N -0.669 115.054 115.700 0.038 0.000 2.298 4208 S HA 0.081 4.548 4.470 -0.004 0.000 0.249 4208 S C 0.728 175.325 174.600 -0.005 0.000 0.952 4208 S CA 0.339 58.522 58.200 -0.029 0.000 1.557 4208 S CB 0.079 63.212 63.200 -0.112 0.000 1.218 4208 S HN 0.813 nan 8.310 nan 0.000 0.613 4209 Q N -0.211 119.599 119.800 0.017 0.000 2.789 4209 Q HA -0.015 4.323 4.340 -0.004 0.000 0.179 4209 Q C 1.380 177.405 176.000 0.043 0.000 0.673 4209 Q CA 0.814 56.632 55.803 0.025 0.000 0.870 4209 Q CB -1.034 27.712 28.738 0.013 0.000 1.028 4209 Q HN 0.361 nan 8.270 nan 0.000 0.365 4210 G N 2.305 111.137 108.800 0.053 0.000 2.653 4210 G HA2 -0.101 3.857 3.960 -0.004 0.000 0.212 4210 G HA3 -0.101 3.857 3.960 -0.004 0.000 0.212 4210 G C 0.736 175.699 174.900 0.105 0.000 1.138 4210 G CA 0.526 45.693 45.100 0.111 0.000 0.782 4210 G HN 0.299 nan 8.290 nan 0.000 0.535 4211 L N 1.096 122.364 121.223 0.074 0.000 4.455 4211 L HA -0.078 4.260 4.340 -0.004 0.000 0.326 4211 L C -0.340 176.576 176.870 0.077 0.000 1.204 4211 L CA 0.542 55.428 54.840 0.077 0.000 1.092 4211 L CB -0.501 41.604 42.059 0.076 0.000 1.655 4211 L HN 0.072 nan 8.230 nan 0.000 0.361 4212 R N 3.916 124.470 120.500 0.090 0.000 2.980 4212 R HA 0.576 4.913 4.340 -0.004 0.000 0.211 4212 R C -1.278 175.092 176.300 0.117 0.000 1.542 4212 R CA 0.059 56.207 56.100 0.080 0.000 0.924 4212 R CB 0.244 30.579 30.300 0.057 0.000 1.492 4212 R HN 0.504 nan 8.270 nan 0.000 0.436 4213 A N 0.148 123.019 122.820 0.086 0.000 2.480 4213 A HA 0.818 5.136 4.320 -0.004 0.000 0.289 4213 A C -0.375 177.236 177.584 0.046 0.000 1.044 4213 A CA -0.085 52.002 52.037 0.084 0.000 0.761 4213 A CB 1.688 20.722 19.000 0.057 0.000 1.289 4213 A HN 0.501 nan 8.150 nan 0.000 0.401 4214 G N 0.401 109.225 108.800 0.039 0.000 3.042 4214 G HA2 0.776 4.734 3.960 -0.004 0.000 0.278 4214 G HA3 0.776 4.734 3.960 -0.004 0.000 0.278 4214 G C -0.910 174.000 174.900 0.016 0.000 1.371 4214 G CA -0.654 44.457 45.100 0.019 0.000 1.009 4214 G HN 0.976 nan 8.290 nan 0.000 0.523 4215 M N 0.521 120.125 119.600 0.007 0.000 2.333 4215 M HA 0.485 4.962 4.480 -0.004 0.000 0.286 4215 M C -2.130 174.171 176.300 0.001 0.000 1.113 4215 M CA -0.627 54.676 55.300 0.004 0.000 0.959 4215 M CB 2.124 34.722 32.600 -0.004 0.000 1.776 4215 M HN 0.556 nan 8.290 nan 0.000 0.492 4216 V N 3.548 123.464 119.914 0.004 0.000 2.735 4216 V HA 1.027 5.144 4.120 -0.004 0.000 0.310 4216 V C -1.168 174.928 176.094 0.003 0.000 1.061 4216 V CA -0.109 62.194 62.300 0.006 0.000 0.913 4216 V CB 2.005 33.834 31.823 0.009 0.000 1.005 4216 V HN 1.003 nan 8.190 nan 0.000 0.428 4217 A N 3.616 126.437 122.820 0.002 0.000 2.527 4217 A HA 0.952 5.270 4.320 -0.004 0.000 0.293 4217 A C -0.263 177.320 177.584 -0.002 0.000 1.117 4217 A CA -0.230 51.803 52.037 -0.006 0.000 0.723 4217 A CB 2.021 21.006 19.000 -0.025 0.000 1.313 4217 A HN 1.458 nan 8.150 nan 0.000 0.411 4218 G N -0.045 108.748 108.800 -0.012 0.000 2.487 4218 G HA2 0.523 4.481 3.960 -0.004 0.000 0.314 4218 G HA3 0.523 4.481 3.960 -0.004 0.000 0.314 4218 G C -0.647 174.233 174.900 -0.033 0.000 1.267 4218 G CA -0.357 44.735 45.100 -0.013 0.000 0.937 4218 G HN 0.841 nan 8.290 nan 0.000 0.481 4219 V N 4.487 124.381 119.914 -0.032 0.000 2.425 4219 V HA -0.004 4.114 4.120 -0.004 0.000 0.276 4219 V C 1.565 177.628 176.094 -0.053 0.000 1.017 4219 V CA 0.426 62.693 62.300 -0.055 0.000 1.062 4219 V CB 0.025 31.813 31.823 -0.058 0.000 0.997 4219 V HN 0.760 nan 8.190 nan 0.000 0.476 4220 I N 3.198 123.733 120.570 -0.058 0.000 3.941 4220 I HA 0.424 4.592 4.170 -0.004 0.000 0.321 4220 I C 0.429 176.520 176.117 -0.043 0.000 1.284 4220 I CA 0.485 61.757 61.300 -0.047 0.000 1.226 4220 I CB 0.736 38.714 38.000 -0.036 0.000 1.045 4220 I HN 0.430 nan 8.210 nan 0.000 0.420 4221 V N 1.110 120.989 119.914 -0.059 0.000 3.232 4221 V HA 0.555 4.673 4.120 -0.004 0.000 0.303 4221 V C -1.848 174.199 176.094 -0.079 0.000 1.311 4221 V CA -0.584 61.682 62.300 -0.057 0.000 1.061 4221 V CB 2.456 34.248 31.823 -0.051 0.000 1.085 4221 V HN 0.495 nan 8.190 nan 0.000 0.447 4222 N N 1.840 120.497 118.700 -0.070 0.000 2.999 4222 N HA 0.233 4.971 4.740 -0.004 0.000 0.244 4222 N C 0.288 175.762 175.510 -0.059 0.000 1.106 4222 N CA -0.420 52.580 53.050 -0.084 0.000 1.018 4222 N CB 1.648 40.084 38.487 -0.085 0.000 1.600 4222 N HN 0.680 nan 8.380 nan 0.000 0.621 4223 R N 1.581 122.044 120.500 -0.061 0.000 2.093 4223 R HA -0.013 4.325 4.340 -0.004 0.000 0.224 4223 R C 1.531 177.815 176.300 -0.027 0.000 1.101 4223 R CA 1.899 57.980 56.100 -0.033 0.000 0.979 4223 R CB -1.658 28.627 30.300 -0.026 0.000 0.877 4223 R HN 0.636 nan 8.270 nan 0.000 0.441 4224 T N -1.357 113.172 114.554 -0.040 0.000 2.881 4224 T HA -0.091 4.256 4.350 -0.004 0.000 0.270 4224 T C 1.546 176.231 174.700 -0.025 0.000 1.068 4224 T CA 1.017 63.097 62.100 -0.033 0.000 1.131 4224 T CB -0.046 68.792 68.868 -0.050 0.000 0.871 4224 T HN 0.077 nan 8.240 nan 0.000 0.479 4225 Q N 0.761 120.543 119.800 -0.029 0.000 2.115 4225 Q HA 0.214 4.551 4.340 -0.004 0.000 0.249 4225 Q C -0.050 175.942 176.000 -0.013 0.000 0.830 4225 Q CA -0.209 55.583 55.803 -0.018 0.000 1.104 4225 Q CB 0.264 28.991 28.738 -0.019 0.000 1.207 4225 Q HN 0.677 nan 8.270 nan 0.000 0.464 4226 Q N 1.796 121.588 119.800 -0.013 0.000 2.478 4226 Q HA -0.181 4.156 4.340 -0.004 0.000 0.323 4226 Q C -0.107 175.892 176.000 -0.002 0.000 1.087 4226 Q CA 1.897 57.696 55.803 -0.006 0.000 1.056 4226 Q CB 0.333 29.072 28.738 0.001 0.000 1.018 4226 Q HN 0.581 nan 8.270 nan 0.000 0.387 4227 E N 2.470 122.669 120.200 -0.002 0.000 1.267 4227 E HA -0.127 4.221 4.350 -0.004 0.000 0.216 4227 E C 0.821 177.421 176.600 -0.001 0.000 1.056 4227 E CA 0.089 56.489 56.400 0.001 0.000 1.112 4227 E CB -1.140 28.561 29.700 0.002 0.000 4.705 4227 E HN 0.426 nan 8.360 nan 0.000 0.674 4228 I N 1.811 122.379 120.570 -0.003 0.000 2.423 4228 I HA -0.004 4.164 4.170 -0.004 0.000 0.254 4228 I C -1.231 174.883 176.117 -0.005 0.000 1.151 4228 I CA 0.738 62.036 61.300 -0.003 0.000 1.421 4228 I CB -1.375 36.623 38.000 -0.002 0.000 1.079 4228 I HN 0.134 nan 8.210 nan 0.000 0.431 4229 P HA 0.021 nan 4.420 nan 0.000 0.258 4229 P C -0.837 176.460 177.300 -0.006 0.000 1.563 4229 P CA 0.292 63.386 63.100 -0.010 0.000 1.241 4229 P CB -0.458 31.237 31.700 -0.009 0.000 1.811 4230 N N 1.999 120.695 118.700 -0.006 0.000 2.487 4230 N HA 0.565 5.302 4.740 -0.004 0.000 0.292 4230 N C 0.747 176.253 175.510 -0.006 0.000 1.108 4230 N CA 0.061 53.108 53.050 -0.004 0.000 0.956 4230 N CB 0.647 39.133 38.487 -0.002 0.000 1.176 4230 N HN 0.239 nan 8.380 nan 0.000 0.484 4231 A N 1.266 124.084 122.820 -0.004 0.000 5.578 4231 A HA -0.293 4.024 4.320 -0.004 0.000 0.312 4231 A C 0.494 178.074 177.584 -0.008 0.000 1.861 4231 A CA 1.423 53.457 52.037 -0.005 0.000 0.719 4231 A CB -1.369 17.628 19.000 -0.004 0.000 1.323 4231 A HN 0.717 nan 8.150 nan 0.000 0.387 4232 E N -0.036 120.157 120.200 -0.011 0.000 2.427 4232 E HA 0.484 4.832 4.350 -0.004 0.000 0.259 4232 E C 1.074 177.658 176.600 -0.027 0.000 1.267 4232 E CA 0.861 57.251 56.400 -0.016 0.000 1.425 4232 E CB -0.843 28.849 29.700 -0.014 0.000 1.482 4232 E HN 0.549 nan 8.360 nan 0.000 0.460 4233 T N 2.005 116.542 114.554 -0.029 0.000 2.665 4233 T HA -0.292 4.056 4.350 -0.004 0.000 0.268 4233 T C 1.696 176.355 174.700 -0.068 0.000 1.035 4233 T CA 1.598 63.670 62.100 -0.046 0.000 1.151 4233 T CB -0.233 68.611 68.868 -0.040 0.000 0.862 4233 T HN 0.480 nan 8.240 nan 0.000 0.438 4234 M N 1.412 120.981 119.600 -0.051 0.000 2.252 4234 M HA -0.292 4.185 4.480 -0.004 0.000 0.255 4234 M C 2.075 178.336 176.300 -0.065 0.000 1.085 4234 M CA 1.684 56.953 55.300 -0.051 0.000 1.059 4234 M CB -0.234 32.350 32.600 -0.028 0.000 1.375 4234 M HN 0.387 nan 8.290 nan 0.000 0.409 4235 K N 0.138 120.500 120.400 -0.064 0.000 1.965 4235 K HA -0.265 4.053 4.320 -0.004 0.000 0.214 4235 K C 1.833 178.367 176.600 -0.111 0.000 1.042 4235 K CA 1.739 57.989 56.287 -0.062 0.000 0.950 4235 K CB -1.138 31.338 32.500 -0.039 0.000 0.733 4235 K HN 0.588 nan 8.250 nan 0.000 0.441 4236 Q N 1.188 120.890 119.800 -0.164 0.000 2.112 4236 Q HA -0.172 4.165 4.340 -0.004 0.000 0.206 4236 Q C 1.832 177.405 176.000 -0.712 0.000 0.987 4236 Q CA 2.624 58.206 55.803 -0.369 0.000 0.858 4236 Q CB -0.813 27.735 28.738 -0.317 0.000 0.905 4236 Q HN 0.435 nan 8.270 nan 0.000 0.420 4237 T N 0.736 115.030 114.554 -0.435 0.000 2.708 4237 T HA -0.202 4.145 4.350 -0.004 0.000 0.266 4237 T C 1.627 176.235 174.700 -0.153 0.000 1.037 4237 T CA 1.518 63.443 62.100 -0.292 0.000 1.146 4237 T CB -0.272 68.504 68.868 -0.153 0.000 0.865 4237 T HN 0.519 nan 8.240 nan 0.000 0.435 4238 E N 0.937 121.073 120.200 -0.107 0.000 2.208 4238 E HA -0.112 4.235 4.350 -0.004 0.000 0.193 4238 E C 2.207 178.793 176.600 -0.023 0.000 0.988 4238 E CA 1.181 57.551 56.400 -0.049 0.000 0.828 4238 E CB 0.056 29.735 29.700 -0.036 0.000 0.763 4238 E HN 0.617 nan 8.360 nan 0.000 0.478 4239 S N -0.385 115.301 115.700 -0.022 0.000 2.406 4239 S HA -0.098 4.369 4.470 -0.004 0.000 0.224 4239 S C 1.715 176.395 174.600 0.132 0.000 1.030 4239 S CA 0.572 58.798 58.200 0.043 0.000 0.958 4239 S CB -0.458 62.774 63.200 0.053 0.000 0.811 4239 S HN 0.313 nan 8.310 nan 0.000 0.489 4240 H N 2.818 121.883 119.070 -0.009 0.000 2.319 4240 H HA 0.082 4.636 4.556 -0.004 0.000 0.297 4240 H C 2.549 177.871 175.328 -0.010 0.000 1.097 4240 H CA 1.311 57.354 56.048 -0.008 0.000 1.285 4240 H CB -1.106 28.653 29.762 -0.005 0.000 1.368 4240 H HN 0.548 nan 8.280 nan 0.000 0.495 4241 A N 0.342 123.237 122.820 0.124 0.000 1.972 4241 A HA -0.105 4.213 4.320 -0.004 0.000 0.219 4241 A C 2.613 180.217 177.584 0.033 0.000 1.169 4241 A CA 1.670 53.743 52.037 0.059 0.000 0.635 4241 A CB -0.657 18.363 19.000 0.033 0.000 0.810 4241 A HN 0.269 nan 8.150 nan 0.000 0.446 4242 V N -0.379 119.553 119.914 0.030 0.000 3.041 4242 V HA -0.097 4.021 4.120 -0.004 0.000 0.260 4242 V C 2.341 178.440 176.094 0.008 0.000 1.105 4242 V CA 2.017 64.322 62.300 0.009 0.000 1.125 4242 V CB -0.398 31.423 31.823 -0.002 0.000 0.730 4242 V HN 0.512 nan 8.190 nan 0.000 0.479 4243 K N 0.865 121.276 120.400 0.019 0.000 2.166 4243 K HA 0.138 4.455 4.320 -0.004 0.000 0.201 4243 K C 1.752 178.349 176.600 -0.005 0.000 1.052 4243 K CA 1.136 57.425 56.287 0.004 0.000 0.969 4243 K CB -0.325 32.175 32.500 0.000 0.000 0.761 4243 K HN 0.379 nan 8.250 nan 0.000 0.459 4244 I N -0.257 120.314 120.570 0.002 0.000 2.252 4244 I HA -0.210 3.957 4.170 -0.004 0.000 0.245 4244 I C 2.066 178.179 176.117 -0.007 0.000 1.102 4244 I CA 0.771 62.068 61.300 -0.005 0.000 1.385 4244 I CB -0.123 37.880 38.000 0.005 0.000 1.064 4244 I HN -0.070 nan 8.210 nan 0.000 0.414 4245 V N 0.309 120.222 119.914 -0.002 0.000 2.667 4245 V HA -0.163 3.955 4.120 -0.004 0.000 0.252 4245 V C 2.193 178.282 176.094 -0.008 0.000 1.065 4245 V CA 1.378 63.676 62.300 -0.003 0.000 1.083 4245 V CB 0.280 32.104 31.823 0.002 0.000 0.692 4245 V HN 0.225 nan 8.190 nan 0.000 0.468 4246 V N -0.851 119.057 119.914 -0.009 0.000 2.649 4246 V HA -0.054 4.064 4.120 -0.004 0.000 0.248 4246 V C 2.511 178.596 176.094 -0.015 0.000 1.054 4246 V CA 1.233 63.526 62.300 -0.012 0.000 1.073 4246 V CB -0.469 31.348 31.823 -0.011 0.000 0.699 4246 V HN 0.463 nan 8.190 nan 0.000 0.463 4247 E N 0.857 121.047 120.200 -0.017 0.000 2.072 4247 E HA -0.094 4.254 4.350 -0.004 0.000 0.191 4247 E C 2.386 178.971 176.600 -0.025 0.000 0.985 4247 E CA 1.500 57.887 56.400 -0.021 0.000 0.801 4247 E CB -0.521 29.164 29.700 -0.024 0.000 0.750 4247 E HN 0.520 nan 8.360 nan 0.000 0.452 4248 A N 1.396 124.201 122.820 -0.025 0.000 1.877 4248 A HA -0.112 4.206 4.320 -0.004 0.000 0.216 4248 A C 2.423 179.989 177.584 -0.030 0.000 1.186 4248 A CA 2.216 54.234 52.037 -0.031 0.000 0.620 4248 A CB -0.729 18.254 19.000 -0.027 0.000 0.822 4248 A HN 0.262 nan 8.150 nan 0.000 0.443 4249 A N -0.516 122.290 122.820 -0.023 0.000 1.986 4249 A HA -0.220 4.098 4.320 -0.004 0.000 0.220 4249 A C 2.232 179.801 177.584 -0.025 0.000 1.171 4249 A CA 1.956 53.980 52.037 -0.023 0.000 0.640 4249 A CB -0.446 18.544 19.000 -0.017 0.000 0.811 4249 A HN 0.558 nan 8.150 nan 0.000 0.451 4250 R N -0.804 119.681 120.500 -0.024 0.000 2.161 4250 R HA 0.040 4.377 4.340 -0.004 0.000 0.213 4250 R C 2.205 178.489 176.300 -0.026 0.000 1.055 4250 R CA 0.755 56.842 56.100 -0.023 0.000 0.996 4250 R CB -0.108 30.181 30.300 -0.019 0.000 0.901 4250 R HN 0.525 nan 8.270 nan 0.000 0.456 4251 R N -0.262 120.219 120.500 -0.032 0.000 2.148 4251 R HA -0.006 4.332 4.340 -0.004 0.000 0.223 4251 R C 0.301 176.578 176.300 -0.039 0.000 1.088 4251 R CA 0.671 56.749 56.100 -0.036 0.000 0.985 4251 R CB 0.036 30.309 30.300 -0.045 0.000 0.880 4251 R HN 0.099 nan 8.270 nan 0.000 0.451 4252 L N 1.829 123.028 121.223 -0.039 0.000 2.657 4252 L HA 0.318 4.656 4.340 -0.004 0.000 0.239 4252 L C -0.472 176.376 176.870 -0.035 0.000 1.215 4252 L CA 0.106 54.922 54.840 -0.039 0.000 1.161 4252 L CB 0.170 42.204 42.059 -0.042 0.000 1.436 4252 L HN 0.008 nan 8.230 nan 0.000 0.414 4253 L N 0.000 121.205 121.223 -0.030 0.000 2.949 4253 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 4253 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 4253 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 4253 L HN 0.000 nan 8.230 nan 0.000 0.502