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 2vdl_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYVHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANGYTKY DPKFQGKATI TADTSSNTAY LQLSSLTSED TAVYYcVRPL DATA SEQUENCE YDYYAMDYWG QGTSVTVSSA KTTAPSVYPL APVCXXTTGS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST KVDKKIEPRG P 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.547 176.600 -0.089 0.000 1.382 1 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 1 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 2 V N 4.126 123.901 119.914 -0.232 0.000 2.585 2 V HA 0.199 4.319 4.120 -0.000 0.000 0.296 2 V C 0.124 176.031 176.094 -0.312 0.000 1.035 2 V CA 0.690 62.785 62.300 -0.341 0.000 1.084 2 V CB 1.208 32.506 31.823 -0.875 0.000 0.953 2 V HN 0.689 nan 8.190 nan 0.000 0.483 3 Q N 3.820 123.606 119.800 -0.023 0.000 2.313 3 Q HA 0.466 4.806 4.340 -0.000 0.000 0.260 3 Q C -2.135 173.948 176.000 0.138 0.000 0.972 3 Q CA -0.792 55.011 55.803 -0.000 0.000 0.886 3 Q CB 1.808 30.541 28.738 -0.007 0.000 1.373 3 Q HN 0.614 nan 8.270 nan 0.000 0.416 4 L N 3.504 124.783 121.223 0.093 0.000 2.265 4 L HA 0.398 4.738 4.340 -0.000 0.000 0.289 4 L C -0.448 176.449 176.870 0.045 0.000 1.033 4 L CA 0.062 54.956 54.840 0.090 0.000 0.814 4 L CB 1.515 43.611 42.059 0.063 0.000 1.203 4 L HN 0.514 nan 8.230 nan 0.000 0.423 5 Q N 3.782 123.591 119.800 0.016 0.000 2.430 5 Q HA 0.371 4.711 4.340 -0.000 0.000 0.245 5 Q C -0.752 175.257 176.000 0.016 0.000 1.021 5 Q CA -0.334 55.478 55.803 0.015 0.000 0.867 5 Q CB 1.361 30.097 28.738 -0.003 0.000 1.210 5 Q HN 0.546 nan 8.270 nan 0.000 0.487 6 Q N 0.854 120.680 119.800 0.044 0.000 2.260 6 Q HA 0.312 4.652 4.340 -0.000 0.000 0.238 6 Q C 0.082 176.123 176.000 0.067 0.000 0.948 6 Q CA -0.469 55.379 55.803 0.074 0.000 0.895 6 Q CB 1.232 30.035 28.738 0.108 0.000 1.218 6 Q HN 0.633 nan 8.270 nan 0.000 0.470 7 S N -0.076 115.675 115.700 0.084 0.000 2.624 7 S HA 0.450 4.920 4.470 -0.000 0.000 0.263 7 S C 0.483 175.115 174.600 0.053 0.000 1.287 7 S CA -0.599 57.638 58.200 0.062 0.000 0.990 7 S CB 0.771 64.013 63.200 0.069 0.000 0.950 7 S HN 0.702 nan 8.310 nan 0.000 0.561 8 G N -0.251 108.571 108.800 0.036 0.000 2.651 8 G HA2 0.511 4.471 3.960 -0.000 0.000 0.260 8 G HA3 0.511 4.471 3.960 -0.000 0.000 0.260 8 G C 0.211 175.126 174.900 0.026 0.000 1.216 8 G CA -0.565 44.551 45.100 0.026 0.000 0.913 8 G HN 1.239 nan 8.290 nan 0.000 0.535 9 A N -0.171 122.660 122.820 0.018 0.000 2.531 9 A HA 0.408 4.728 4.320 -0.000 0.000 0.236 9 A C 0.311 177.906 177.584 0.018 0.000 1.062 9 A CA 0.320 52.369 52.037 0.020 0.000 0.760 9 A CB 0.155 19.158 19.000 0.006 0.000 0.995 9 A HN 0.511 nan 8.150 nan 0.000 0.501 10 E N 0.988 121.206 120.200 0.029 0.000 2.176 10 E HA 0.391 4.741 4.350 -0.000 0.000 0.267 10 E C -1.536 175.089 176.600 0.042 0.000 0.893 10 E CA -0.724 55.692 56.400 0.027 0.000 0.761 10 E CB 1.931 31.641 29.700 0.018 0.000 1.133 10 E HN 0.456 nan 8.360 nan 0.000 0.409 11 L N 4.697 125.945 121.223 0.041 0.000 2.294 11 L HA 0.385 4.725 4.340 -0.000 0.000 0.283 11 L C -0.848 176.070 176.870 0.080 0.000 1.015 11 L CA -0.831 54.053 54.840 0.073 0.000 0.831 11 L CB 1.055 43.149 42.059 0.060 0.000 1.217 11 L HN 0.307 nan 8.230 nan 0.000 0.420 12 V N 1.831 121.799 119.914 0.090 0.000 3.102 12 V HA 0.679 4.799 4.120 -0.000 0.000 0.312 12 V C -0.475 175.662 176.094 0.072 0.000 1.135 12 V CA -1.096 61.243 62.300 0.064 0.000 1.022 12 V CB 1.912 33.755 31.823 0.033 0.000 1.056 12 V HN 0.648 nan 8.190 nan 0.000 0.436 13 K N 2.171 122.599 120.400 0.047 0.000 2.110 13 K HA 0.548 4.868 4.320 -0.000 0.000 0.263 13 K C -2.704 173.909 176.600 0.022 0.000 0.975 13 K CA -1.829 54.479 56.287 0.036 0.000 0.895 13 K CB 1.574 34.088 32.500 0.024 0.000 1.060 13 K HN 0.563 nan 8.250 nan 0.000 0.448 14 P HA -0.068 nan 4.420 nan 0.000 0.266 14 P C 0.627 177.928 177.300 0.002 0.000 1.195 14 P CA 0.660 63.766 63.100 0.010 0.000 0.768 14 P CB 0.612 32.314 31.700 0.003 0.000 0.838 15 G N 0.997 109.797 108.800 -0.001 0.000 2.225 15 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.254 15 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.254 15 G C 0.468 175.362 174.900 -0.011 0.000 0.988 15 G CA 0.281 45.377 45.100 -0.007 0.000 0.625 15 G HN 0.882 nan 8.290 nan 0.000 0.527 16 A N -0.312 122.503 122.820 -0.009 0.000 2.301 16 A HA 0.898 5.218 4.320 -0.000 0.000 0.287 16 A C 0.685 178.255 177.584 -0.024 0.000 1.274 16 A CA 0.908 52.936 52.037 -0.015 0.000 0.865 16 A CB 0.698 19.693 19.000 -0.008 0.000 1.324 16 A HN 1.136 nan 8.150 nan 0.000 0.508 17 S N -2.423 113.257 115.700 -0.034 0.000 2.638 17 S HA 0.697 5.167 4.470 -0.000 0.000 0.302 17 S C -1.057 173.507 174.600 -0.060 0.000 1.096 17 S CA -0.484 57.684 58.200 -0.053 0.000 0.953 17 S CB 1.686 64.849 63.200 -0.061 0.000 1.107 17 S HN 1.193 nan 8.310 nan 0.000 0.503 18 V N 1.096 120.957 119.914 -0.089 0.000 3.087 18 V HA 0.671 4.791 4.120 -0.000 0.000 0.306 18 V C -1.728 174.282 176.094 -0.141 0.000 1.187 18 V CA -0.662 61.579 62.300 -0.099 0.000 0.999 18 V CB 2.191 33.956 31.823 -0.096 0.000 1.049 18 V HN 0.834 nan 8.190 nan 0.000 0.431 19 K N 5.605 125.934 120.400 -0.119 0.000 2.579 19 K HA 0.601 4.921 4.320 -0.000 0.000 0.250 19 K C -1.429 175.126 176.600 -0.075 0.000 0.952 19 K CA -0.573 55.641 56.287 -0.123 0.000 0.857 19 K CB 1.252 33.693 32.500 -0.099 0.000 1.123 19 K HN 0.678 nan 8.250 nan 0.000 0.433 20 L N 2.356 123.482 121.223 -0.161 0.000 2.379 20 L HA 0.461 4.800 4.340 -0.000 0.000 0.269 20 L C 0.353 177.266 176.870 0.071 0.000 1.084 20 L CA -0.661 54.124 54.840 -0.092 0.000 0.802 20 L CB 1.564 43.473 42.059 -0.251 0.000 1.175 20 L HN 0.673 nan 8.230 nan 0.000 0.448 21 S N 0.352 116.157 115.700 0.174 0.000 2.568 21 S HA 0.616 5.086 4.470 -0.000 0.000 0.293 21 S C -0.977 173.720 174.600 0.162 0.000 1.089 21 S CA -0.806 57.473 58.200 0.131 0.000 0.945 21 S CB 1.997 65.236 63.200 0.065 0.000 1.077 21 S HN 0.748 nan 8.310 nan 0.000 0.485 22 c N 2.873 121.486 118.600 0.021 0.000 2.571 22 c HA 0.713 5.283 4.570 -0.000 0.000 0.343 22 c C -0.413 173.594 174.090 -0.139 0.000 1.082 22 c CA 0.003 56.310 56.329 -0.035 0.000 1.339 22 c CB -0.203 42.221 42.510 -0.143 0.000 1.893 22 c HN 0.962 nan 8.230 nan 0.000 0.445 23 T N 5.046 119.531 114.554 -0.115 0.000 2.767 23 T HA 0.619 4.969 4.350 -0.000 0.000 0.284 23 T C 0.363 174.957 174.700 -0.176 0.000 0.973 23 T CA -0.023 61.984 62.100 -0.155 0.000 0.996 23 T CB 1.313 70.112 68.868 -0.116 0.000 0.927 23 T HN 1.058 nan 8.240 nan 0.000 0.456 24 A N 3.053 125.679 122.820 -0.323 0.000 2.450 24 A HA 0.549 4.869 4.320 -0.000 0.000 0.255 24 A C 0.533 177.834 177.584 -0.473 0.000 1.096 24 A CA -0.340 51.312 52.037 -0.641 0.000 0.778 24 A CB 0.214 18.398 19.000 -1.359 0.000 1.031 24 A HN 0.676 nan 8.150 nan 0.000 0.494 25 S N 1.721 117.261 115.700 -0.266 0.000 2.561 25 S HA 0.582 5.052 4.470 -0.000 0.000 0.303 25 S C 0.688 175.309 174.600 0.035 0.000 1.110 25 S CA 0.566 58.698 58.200 -0.113 0.000 1.034 25 S CB 0.658 63.834 63.200 -0.040 0.000 1.010 25 S HN 2.510 nan 8.310 nan 0.000 0.482 26 G N 3.138 111.943 108.800 0.010 0.000 2.157 26 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.248 26 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.248 26 G C -0.164 174.876 174.900 0.233 0.000 0.979 26 G CA 0.649 45.810 45.100 0.102 0.000 0.650 26 G HN 1.744 nan 8.290 nan 0.000 0.529 27 F N -1.871 118.042 119.950 -0.062 0.000 2.817 27 F HA 0.707 5.234 4.527 -0.000 0.000 0.317 27 F C -1.129 174.639 175.800 -0.054 0.000 1.168 27 F CA -2.142 55.825 58.000 -0.054 0.000 0.911 27 F CB 0.236 39.201 39.000 -0.058 0.000 1.337 27 F HN -0.084 nan 8.300 nan 0.000 0.464 28 N N 1.671 120.328 118.700 -0.073 0.000 2.438 28 N HA 0.298 5.038 4.740 -0.000 0.000 0.282 28 N C 0.733 176.163 175.510 -0.132 0.000 1.037 28 N CA -0.414 52.527 53.050 -0.181 0.000 0.942 28 N CB 2.113 40.565 38.487 -0.059 0.000 1.136 28 N HN 0.853 nan 8.380 nan 0.000 0.481 29 I N 2.796 123.213 120.570 -0.254 0.000 2.423 29 I HA -0.257 3.913 4.170 -0.000 0.000 0.254 29 I C 2.095 178.205 176.117 -0.013 0.000 1.151 29 I CA 1.522 62.750 61.300 -0.120 0.000 1.421 29 I CB 0.040 37.944 38.000 -0.161 0.000 1.079 29 I HN 0.569 nan 8.210 nan 0.000 0.431 30 K N -0.867 119.510 120.400 -0.039 0.000 2.555 30 K HA -0.083 4.237 4.320 -0.000 0.000 0.193 30 K C 1.125 177.692 176.600 -0.055 0.000 1.032 30 K CA 0.998 57.255 56.287 -0.049 0.000 1.004 30 K CB -0.293 32.175 32.500 -0.055 0.000 0.804 30 K HN 0.224 nan 8.250 nan 0.000 0.496 31 D N 1.776 122.178 120.400 0.003 0.000 2.178 31 D HA -0.081 4.559 4.640 -0.000 0.000 0.202 31 D C 0.990 177.205 176.300 -0.141 0.000 0.974 31 D CA 1.587 55.574 54.000 -0.020 0.000 0.841 31 D CB 0.189 41.040 40.800 0.085 0.000 0.953 31 D HN 0.565 nan 8.370 nan 0.000 0.478 32 T N -3.596 110.871 114.554 -0.146 0.000 2.787 32 T HA 0.376 4.726 4.350 -0.000 0.000 0.297 32 T C -0.399 174.163 174.700 -0.229 0.000 1.221 32 T CA -0.936 60.995 62.100 -0.282 0.000 1.006 32 T CB 0.715 69.469 68.868 -0.190 0.000 1.328 32 T HN -0.067 nan 8.240 nan 0.000 0.509 33 Y N 0.148 120.317 120.300 -0.217 0.000 2.702 33 Y HA 0.399 4.949 4.550 -0.000 0.000 0.336 33 Y C 0.539 176.326 175.900 -0.188 0.000 1.235 33 Y CA -0.287 57.684 58.100 -0.215 0.000 1.492 33 Y CB 0.527 38.843 38.460 -0.241 0.000 1.308 33 Y HN 0.398 nan 8.280 nan 0.000 0.589 34 V N 4.035 123.914 119.914 -0.057 0.000 2.487 34 V HA 0.277 4.397 4.120 -0.000 0.000 0.298 34 V C -0.228 175.706 176.094 -0.266 0.000 1.028 34 V CA -0.969 61.253 62.300 -0.130 0.000 0.860 34 V CB 1.184 32.932 31.823 -0.124 0.000 0.991 34 V HN 0.733 nan 8.190 nan 0.000 0.427 35 H N 1.996 120.954 119.070 -0.187 0.000 2.616 35 H HA 0.453 5.009 4.556 -0.000 0.000 0.353 35 H C -1.481 173.638 175.328 -0.348 0.000 1.170 35 H CA -0.527 55.448 56.048 -0.121 0.000 1.212 35 H CB 2.200 31.990 29.762 0.047 0.000 1.653 35 H HN 0.599 nan 8.280 nan 0.000 0.537 36 W N 0.810 122.081 121.300 -0.048 0.000 2.702 36 W HA 0.475 5.135 4.660 -0.000 0.000 0.331 36 W C -0.935 175.535 176.519 -0.082 0.000 1.049 36 W CA -0.491 56.817 57.345 -0.061 0.000 1.230 36 W CB 1.751 31.155 29.460 -0.094 0.000 1.408 36 W HN 0.142 nan 8.180 nan 0.000 0.492 37 V N 3.111 123.220 119.914 0.324 0.000 2.709 37 V HA 0.402 4.522 4.120 -0.000 0.000 0.308 37 V C -0.463 175.837 176.094 0.344 0.000 1.062 37 V CA -1.553 60.922 62.300 0.293 0.000 0.901 37 V CB 1.831 33.859 31.823 0.341 0.000 1.003 37 V HN 0.415 nan 8.190 nan 0.000 0.425 38 K N 3.280 123.778 120.400 0.164 0.000 2.159 38 K HA 0.607 4.927 4.320 -0.000 0.000 0.266 38 K C -0.795 175.851 176.600 0.076 0.000 0.975 38 K CA -0.498 55.755 56.287 -0.056 0.000 0.865 38 K CB 1.569 34.020 32.500 -0.083 0.000 1.087 38 K HN 0.795 nan 8.250 nan 0.000 0.446 39 Q N 3.809 123.624 119.800 0.025 0.000 2.337 39 Q HA 0.370 4.710 4.340 -0.000 0.000 0.270 39 Q C -1.430 174.591 176.000 0.035 0.000 1.043 39 Q CA -0.809 55.059 55.803 0.109 0.000 0.794 39 Q CB 1.626 30.520 28.738 0.259 0.000 1.281 39 Q HN 0.583 nan 8.270 nan 0.000 0.446 40 R N 3.375 123.909 120.500 0.056 0.000 2.744 40 R HA 0.335 4.675 4.340 -0.000 0.000 0.279 40 R C -2.012 174.322 176.300 0.058 0.000 0.977 40 R CA -1.939 54.192 56.100 0.050 0.000 0.906 40 R CB 1.548 31.881 30.300 0.054 0.000 1.197 40 R HN 0.461 nan 8.270 nan 0.000 0.463 41 P HA -0.229 nan 4.420 nan 0.000 0.216 41 P C 0.683 178.011 177.300 0.047 0.000 1.153 41 P CA 1.382 64.513 63.100 0.053 0.000 0.858 41 P CB 0.401 32.135 31.700 0.057 0.000 0.789 42 E N -1.097 119.132 120.200 0.048 0.000 2.099 42 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 42 E C 1.748 178.375 176.600 0.046 0.000 0.962 42 E CA 0.486 56.912 56.400 0.043 0.000 0.826 42 E CB 0.010 29.735 29.700 0.041 0.000 0.788 42 E HN 0.083 nan 8.360 nan 0.000 0.461 43 Q N -0.205 119.627 119.800 0.054 0.000 2.424 43 Q HA 0.205 4.545 4.340 -0.000 0.000 0.204 43 Q C 0.619 176.662 176.000 0.072 0.000 0.933 43 Q CA 0.578 56.419 55.803 0.062 0.000 0.929 43 Q CB 1.142 29.923 28.738 0.072 0.000 1.037 43 Q HN 0.391 nan 8.270 nan 0.000 0.511 44 G N 0.050 108.891 108.800 0.068 0.000 2.584 44 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.229 44 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.229 44 G C -0.925 174.032 174.900 0.095 0.000 1.320 44 G CA -0.646 44.495 45.100 0.069 0.000 0.891 44 G HN 0.146 nan 8.290 nan 0.000 0.573 45 L N 1.001 122.286 121.223 0.104 0.000 2.292 45 L HA 0.579 4.919 4.340 -0.000 0.000 0.284 45 L C 0.407 177.393 176.870 0.194 0.000 1.065 45 L CA -0.246 54.684 54.840 0.150 0.000 0.806 45 L CB 1.251 43.396 42.059 0.143 0.000 1.175 45 L HN 0.588 nan 8.230 nan 0.000 0.431 46 E N 2.243 122.583 120.200 0.234 0.000 2.234 46 E HA 0.150 4.500 4.350 -0.000 0.000 0.266 46 E C -1.529 175.257 176.600 0.309 0.000 0.877 46 E CA -0.751 55.830 56.400 0.301 0.000 0.758 46 E CB 2.140 32.067 29.700 0.378 0.000 1.170 46 E HN 0.410 nan 8.360 nan 0.000 0.415 47 W N 5.150 126.546 121.300 0.161 0.000 2.304 47 W HA 0.212 4.872 4.660 0.000 0.000 0.313 47 W C -0.056 176.510 176.519 0.077 0.000 1.323 47 W CA -0.005 57.410 57.345 0.117 0.000 1.223 47 W CB 0.387 29.913 29.460 0.111 0.000 1.237 47 W HN 0.649 nan 8.180 nan 0.000 0.535 48 I N 4.708 124.906 120.570 -0.620 0.000 2.628 48 I HA 0.317 4.487 4.170 -0.000 0.000 0.255 48 I C 1.437 177.011 176.117 -0.905 0.000 1.119 48 I CA 0.946 61.766 61.300 -0.799 0.000 1.448 48 I CB -0.431 37.177 38.000 -0.653 0.000 1.133 48 I HN 0.597 nan 8.210 nan 0.000 0.438 49 G N 0.911 108.842 108.800 -1.447 0.000 2.327 49 G HA2 0.382 4.342 3.960 -0.000 0.000 0.291 49 G HA3 0.382 4.342 3.960 -0.000 0.000 0.291 49 G C -1.536 172.978 174.900 -0.644 0.000 1.290 49 G CA -0.801 43.483 45.100 -1.361 0.000 0.857 49 G HN 0.269 nan 8.290 nan 0.000 0.520 50 R N -1.291 118.992 120.500 -0.361 0.000 2.764 50 R HA 0.861 5.201 4.340 -0.000 0.000 0.270 50 R C -1.714 174.461 176.300 -0.208 0.000 1.014 50 R CA -1.010 54.939 56.100 -0.252 0.000 0.904 50 R CB 1.994 32.056 30.300 -0.397 0.000 1.236 50 R HN 0.937 nan 8.270 nan 0.000 0.466 51 I N 0.833 121.338 120.570 -0.108 0.000 2.730 51 I HA 0.312 4.482 4.170 -0.000 0.000 0.298 51 I C -1.515 174.666 176.117 0.107 0.000 1.089 51 I CA -0.840 60.465 61.300 0.007 0.000 1.041 51 I CB 2.492 40.514 38.000 0.037 0.000 1.235 51 I HN 0.778 nan 8.210 nan 0.000 0.423 52 D N 8.060 128.552 120.400 0.152 0.000 2.467 52 D HA 0.374 5.014 4.640 -0.000 0.000 0.220 52 D C -2.032 174.258 176.300 -0.018 0.000 1.103 52 D CA -2.427 51.622 54.000 0.081 0.000 0.886 52 D CB 1.654 42.520 40.800 0.109 0.000 1.025 52 D HN 0.193 nan 8.370 nan 0.000 0.514 53 P HA -0.068 nan 4.420 nan 0.000 0.222 53 P C 1.087 178.345 177.300 -0.071 0.000 1.147 53 P CA 0.821 63.897 63.100 -0.040 0.000 0.790 53 P CB 0.250 31.930 31.700 -0.033 0.000 0.780 54 A N 0.832 123.598 122.820 -0.090 0.000 1.948 54 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 54 A C 1.702 179.210 177.584 -0.127 0.000 1.177 54 A CA 2.414 54.394 52.037 -0.095 0.000 0.636 54 A CB -1.173 17.769 19.000 -0.097 0.000 0.815 54 A HN 0.401 nan 8.150 nan 0.000 0.449 55 N N -4.630 113.953 118.700 -0.195 0.000 2.113 55 N HA 0.325 5.065 4.740 -0.000 0.000 0.223 55 N C 0.880 176.086 175.510 -0.507 0.000 1.310 55 N CA 1.124 53.946 53.050 -0.381 0.000 0.896 55 N CB 0.106 38.268 38.487 -0.542 0.000 1.097 55 N HN 0.785 nan 8.380 nan 0.000 0.507 56 G N -0.738 107.899 108.800 -0.272 0.000 2.199 56 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.254 56 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 56 G C -0.572 174.302 174.900 -0.043 0.000 0.982 56 G CA 0.248 45.261 45.100 -0.146 0.000 0.632 56 G HN 0.293 nan 8.290 nan 0.000 0.529 57 Y N 2.321 122.656 120.300 0.057 0.000 2.610 57 Y HA 0.452 5.002 4.550 -0.000 0.000 0.332 57 Y C 1.381 177.306 175.900 0.041 0.000 1.201 57 Y CA 0.121 58.259 58.100 0.063 0.000 1.465 57 Y CB 0.525 39.033 38.460 0.081 0.000 1.283 57 Y HN 0.376 nan 8.280 nan 0.000 0.563 58 T N 1.202 115.864 114.554 0.181 0.000 2.916 58 T HA 0.773 5.123 4.350 -0.000 0.000 0.292 58 T C -0.860 173.786 174.700 -0.091 0.000 1.055 58 T CA -1.285 60.790 62.100 -0.042 0.000 1.009 58 T CB 2.503 71.288 68.868 -0.139 0.000 1.118 58 T HN 0.301 nan 8.240 nan 0.000 0.497 59 K N 0.924 121.154 120.400 -0.283 0.000 2.464 59 K HA 0.534 4.854 4.320 -0.000 0.000 0.253 59 K C -1.802 174.566 176.600 -0.388 0.000 0.933 59 K CA -0.583 55.633 56.287 -0.118 0.000 0.801 59 K CB 2.462 35.038 32.500 0.128 0.000 1.271 59 K HN 0.795 nan 8.250 nan 0.000 0.430 60 Y N -0.335 120.023 120.300 0.097 0.000 2.524 60 Y HA 0.163 4.713 4.550 -0.000 0.000 0.347 60 Y C 0.168 176.161 175.900 0.154 0.000 1.005 60 Y CA -0.973 57.118 58.100 -0.016 0.000 1.025 60 Y CB 1.569 40.041 38.460 0.021 0.000 1.275 60 Y HN 0.502 nan 8.280 nan 0.000 0.460 61 D N 3.477 124.070 120.400 0.322 0.000 2.425 61 D HA 0.071 4.711 4.640 -0.000 0.000 0.247 61 D C -1.801 174.698 176.300 0.332 0.000 1.147 61 D CA -1.414 52.850 54.000 0.441 0.000 0.879 61 D CB 1.680 42.809 40.800 0.548 0.000 1.179 61 D HN 0.265 nan 8.370 nan 0.000 0.456 62 P HA -0.184 nan 4.420 nan 0.000 0.217 62 P C 0.975 178.306 177.300 0.053 0.000 1.148 62 P CA 1.517 64.695 63.100 0.130 0.000 0.834 62 P CB 0.227 31.988 31.700 0.101 0.000 0.783 63 K N -1.852 118.559 120.400 0.017 0.000 2.152 63 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 63 K C 1.133 177.471 176.600 -0.435 0.000 1.048 63 K CA 1.259 57.400 56.287 -0.243 0.000 0.933 63 K CB -0.404 31.863 32.500 -0.388 0.000 0.721 63 K HN 0.241 nan 8.250 nan 0.000 0.447 64 F N 0.205 120.175 119.950 0.033 0.000 2.653 64 F HA 0.164 4.691 4.527 -0.000 0.000 0.304 64 F C 0.444 176.176 175.800 -0.114 0.000 1.092 64 F CA -0.758 57.233 58.000 -0.015 0.000 1.279 64 F CB 0.231 39.241 39.000 0.016 0.000 1.044 64 F HN -0.151 nan 8.300 nan 0.000 0.564 65 Q N 0.813 120.624 119.800 0.018 0.000 2.274 65 Q HA 0.389 4.729 4.340 -0.000 0.000 0.280 65 Q C 1.213 177.137 176.000 -0.126 0.000 1.047 65 Q CA 1.334 57.065 55.803 -0.119 0.000 0.907 65 Q CB 0.537 29.255 28.738 -0.034 0.000 1.171 65 Q HN 0.543 nan 8.270 nan 0.000 0.381 66 G N 3.606 112.289 108.800 -0.196 0.000 2.268 66 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.240 66 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.240 66 G C 0.877 175.714 174.900 -0.106 0.000 1.010 66 G CA 0.511 45.532 45.100 -0.131 0.000 0.618 66 G HN 0.619 nan 8.290 nan 0.000 0.516 67 K N 0.832 121.183 120.400 -0.081 0.000 2.121 67 K HA 0.633 4.953 4.320 -0.000 0.000 0.203 67 K C 1.437 177.996 176.600 -0.068 0.000 1.041 67 K CA 0.959 57.222 56.287 -0.039 0.000 0.969 67 K CB 0.079 32.601 32.500 0.036 0.000 0.799 67 K HN 0.736 nan 8.250 nan 0.000 0.456 68 A N 1.217 123.991 122.820 -0.077 0.000 2.301 68 A HA 0.387 4.707 4.320 -0.000 0.000 0.298 68 A C -0.910 176.551 177.584 -0.205 0.000 1.185 68 A CA -0.260 51.709 52.037 -0.114 0.000 0.830 68 A CB 0.992 19.975 19.000 -0.029 0.000 1.112 68 A HN 0.260 nan 8.150 nan 0.000 0.508 69 T N 3.660 118.153 114.554 -0.101 0.000 2.864 69 T HA 0.448 4.798 4.350 -0.000 0.000 0.299 69 T C -0.283 174.460 174.700 0.073 0.000 1.011 69 T CA 0.038 62.141 62.100 0.005 0.000 0.975 69 T CB 0.280 69.123 68.868 -0.041 0.000 0.962 69 T HN 0.475 nan 8.240 nan 0.000 0.448 70 I N 3.998 124.715 120.570 0.246 0.000 2.365 70 I HA 0.474 4.644 4.170 -0.000 0.000 0.291 70 I C 0.901 177.113 176.117 0.158 0.000 1.004 70 I CA -0.339 61.047 61.300 0.142 0.000 1.311 70 I CB 1.249 39.329 38.000 0.133 0.000 1.401 70 I HN 0.653 nan 8.210 nan 0.000 0.491 71 T N 2.427 117.090 114.554 0.182 0.000 2.838 71 T HA 0.928 5.278 4.350 -0.000 0.000 0.292 71 T C -0.730 174.130 174.700 0.266 0.000 1.113 71 T CA -0.961 61.251 62.100 0.186 0.000 1.008 71 T CB 2.202 71.151 68.868 0.135 0.000 1.259 71 T HN 0.737 nan 8.240 nan 0.000 0.520 72 A N 0.274 123.222 122.820 0.213 0.000 2.606 72 A HA 0.750 5.070 4.320 -0.000 0.000 0.293 72 A C -1.966 175.715 177.584 0.161 0.000 1.082 72 A CA -0.674 51.472 52.037 0.181 0.000 0.685 72 A CB 1.946 20.990 19.000 0.074 0.000 1.284 72 A HN 0.861 nan 8.150 nan 0.000 0.408 73 D N 0.915 121.399 120.400 0.140 0.000 2.476 73 D HA 0.338 4.978 4.640 -0.000 0.000 0.251 73 D C 1.103 177.420 176.300 0.028 0.000 1.291 73 D CA 0.456 54.520 54.000 0.107 0.000 0.939 73 D CB 1.528 42.447 40.800 0.199 0.000 1.221 73 D HN 0.562 nan 8.370 nan 0.000 0.567 74 T N -0.019 114.534 114.554 -0.002 0.000 2.962 74 T HA -0.080 4.270 4.350 -0.000 0.000 0.270 74 T C 1.674 176.354 174.700 -0.033 0.000 1.088 74 T CA 0.945 63.025 62.100 -0.032 0.000 1.127 74 T CB 0.061 68.907 68.868 -0.036 0.000 0.883 74 T HN 0.150 nan 8.240 nan 0.000 0.493 75 S N 2.349 118.041 115.700 -0.013 0.000 2.356 75 S HA -0.074 4.396 4.470 -0.000 0.000 0.223 75 S C 2.253 176.842 174.600 -0.019 0.000 1.032 75 S CA 1.465 59.657 58.200 -0.014 0.000 1.005 75 S CB -0.412 62.787 63.200 -0.002 0.000 0.867 75 S HN 0.856 nan 8.310 nan 0.000 0.449 76 S N 0.706 116.402 115.700 -0.006 0.000 2.577 76 S HA 0.217 4.687 4.470 -0.000 0.000 0.219 76 S C 0.395 174.955 174.600 -0.065 0.000 0.962 76 S CA -0.288 57.903 58.200 -0.015 0.000 0.921 76 S CB -0.287 62.935 63.200 0.037 0.000 0.789 76 S HN 0.325 nan 8.310 nan 0.000 0.497 77 N N 1.542 120.189 118.700 -0.089 0.000 2.716 77 N HA -0.120 4.620 4.740 -0.000 0.000 0.250 77 N C -1.117 174.278 175.510 -0.192 0.000 1.033 77 N CA 1.336 54.291 53.050 -0.159 0.000 0.727 77 N CB -1.524 36.837 38.487 -0.210 0.000 0.950 77 N HN 0.617 nan 8.380 nan 0.000 0.541 78 T N -0.413 114.038 114.554 -0.171 0.000 2.861 78 T HA 0.732 5.081 4.350 -0.000 0.000 0.287 78 T C -0.003 174.488 174.700 -0.349 0.000 1.003 78 T CA -0.280 61.641 62.100 -0.299 0.000 0.977 78 T CB 2.197 70.821 68.868 -0.407 0.000 0.996 78 T HN 0.315 nan 8.240 nan 0.000 0.448 79 A N 2.435 125.064 122.820 -0.317 0.000 2.306 79 A HA 0.864 5.184 4.320 -0.000 0.000 0.330 79 A C -1.513 175.955 177.584 -0.192 0.000 1.146 79 A CA -0.587 51.372 52.037 -0.130 0.000 0.827 79 A CB 0.565 19.576 19.000 0.018 0.000 1.178 79 A HN 0.804 nan 8.150 nan 0.000 0.490 80 Y N -0.255 120.225 120.300 0.299 0.000 2.545 80 Y HA 0.605 5.155 4.550 -0.000 0.000 0.348 80 Y C -0.488 175.343 175.900 -0.115 0.000 1.002 80 Y CA -0.840 57.346 58.100 0.144 0.000 1.039 80 Y CB 2.213 40.681 38.460 0.013 0.000 1.271 80 Y HN 0.621 nan 8.280 nan 0.000 0.467 81 L N 2.816 123.753 121.223 -0.476 0.000 2.376 81 L HA 0.541 4.881 4.340 -0.000 0.000 0.275 81 L C -1.134 175.439 176.870 -0.494 0.000 0.987 81 L CA -0.445 53.881 54.840 -0.856 0.000 0.828 81 L CB 1.828 42.734 42.059 -1.921 0.000 1.249 81 L HN 0.732 nan 8.230 nan 0.000 0.409 82 Q N 4.767 124.377 119.800 -0.316 0.000 2.322 82 Q HA 0.610 4.950 4.340 -0.000 0.000 0.265 82 Q C -1.819 174.048 176.000 -0.221 0.000 0.985 82 Q CA -0.657 55.005 55.803 -0.235 0.000 0.849 82 Q CB 1.553 30.199 28.738 -0.154 0.000 1.274 82 Q HN 0.784 nan 8.270 nan 0.000 0.449 83 L N 3.139 124.232 121.223 -0.216 0.000 2.305 83 L HA 0.461 4.801 4.340 -0.000 0.000 0.284 83 L C -0.018 176.790 176.870 -0.103 0.000 1.013 83 L CA -0.587 54.159 54.840 -0.157 0.000 0.819 83 L CB 1.719 43.664 42.059 -0.189 0.000 1.227 83 L HN 0.681 nan 8.230 nan 0.000 0.417 84 S N 0.975 116.631 115.700 -0.074 0.000 2.713 84 S HA 0.397 4.867 4.470 -0.000 0.000 0.283 84 S C 0.540 175.119 174.600 -0.035 0.000 1.161 84 S CA -0.322 57.844 58.200 -0.056 0.000 0.999 84 S CB 1.626 64.792 63.200 -0.057 0.000 1.039 84 S HN 0.700 nan 8.310 nan 0.000 0.548 85 S N 0.093 115.776 115.700 -0.029 0.000 3.550 85 S HA -0.146 4.324 4.470 -0.000 0.000 0.372 85 S C 0.014 174.611 174.600 -0.006 0.000 0.966 85 S CA -0.053 58.136 58.200 -0.018 0.000 1.229 85 S CB -2.045 61.144 63.200 -0.019 0.000 0.917 85 S HN 0.657 nan 8.310 nan 0.000 0.496 86 L N 2.525 123.746 121.223 -0.004 0.000 2.540 86 L HA 0.210 4.550 4.340 -0.000 0.000 0.276 86 L C 1.278 178.161 176.870 0.021 0.000 1.212 86 L CA 0.942 55.789 54.840 0.013 0.000 0.893 86 L CB 0.296 42.363 42.059 0.012 0.000 1.138 86 L HN 0.668 nan 8.230 nan 0.000 0.491 87 T N -1.961 112.615 114.554 0.037 0.000 2.883 87 T HA 0.261 4.611 4.350 -0.000 0.000 0.284 87 T C 1.043 175.773 174.700 0.051 0.000 1.041 87 T CA -0.159 61.961 62.100 0.033 0.000 1.007 87 T CB 1.554 70.438 68.868 0.026 0.000 1.220 87 T HN 0.547 nan 8.240 nan 0.000 0.552 88 S N -0.622 115.103 115.700 0.041 0.000 2.442 88 S HA -0.105 4.365 4.470 -0.000 0.000 0.236 88 S C 1.475 176.116 174.600 0.068 0.000 1.007 88 S CA 0.961 59.191 58.200 0.050 0.000 0.965 88 S CB -0.766 62.452 63.200 0.029 0.000 0.773 88 S HN 0.752 nan 8.310 nan 0.000 0.504 89 E N 0.824 121.064 120.200 0.067 0.000 2.347 89 E HA -0.078 4.272 4.350 -0.000 0.000 0.196 89 E C 0.677 177.357 176.600 0.133 0.000 1.008 89 E CA 0.779 57.229 56.400 0.083 0.000 0.852 89 E CB -0.072 29.665 29.700 0.062 0.000 0.783 89 E HN 0.620 nan 8.360 nan 0.000 0.505 90 D N 0.234 120.725 120.400 0.152 0.000 2.355 90 D HA -0.027 4.613 4.640 -0.000 0.000 0.218 90 D C 0.145 176.602 176.300 0.261 0.000 1.004 90 D CA 0.419 54.562 54.000 0.239 0.000 0.880 90 D CB 0.122 41.034 40.800 0.187 0.000 0.911 90 D HN -0.080 nan 8.370 nan 0.000 0.528 91 T N 1.620 116.279 114.554 0.176 0.000 2.761 91 T HA 0.426 4.776 4.350 -0.000 0.000 0.287 91 T C 0.195 174.971 174.700 0.126 0.000 0.931 91 T CA 0.067 62.265 62.100 0.163 0.000 1.164 91 T CB 0.424 69.372 68.868 0.133 0.000 0.876 91 T HN 0.144 nan 8.240 nan 0.000 0.534 92 A N 3.490 126.378 122.820 0.113 0.000 2.483 92 A HA 0.678 4.998 4.320 -0.000 0.000 0.294 92 A C -1.320 176.198 177.584 -0.110 0.000 1.077 92 A CA -0.746 51.250 52.037 -0.068 0.000 0.633 92 A CB 0.912 19.735 19.000 -0.295 0.000 1.318 92 A HN 0.514 nan 8.150 nan 0.000 0.455 93 V N 0.629 120.421 119.914 -0.204 0.000 2.435 93 V HA 0.547 4.667 4.120 -0.000 0.000 0.290 93 V C -1.291 174.572 176.094 -0.386 0.000 1.030 93 V CA -0.203 61.983 62.300 -0.190 0.000 0.881 93 V CB 0.997 32.748 31.823 -0.119 0.000 0.983 93 V HN 0.676 nan 8.190 nan 0.000 0.445 94 Y N 3.683 123.901 120.300 -0.136 0.000 2.364 94 Y HA 0.657 5.207 4.550 -0.000 0.000 0.340 94 Y C -0.555 175.321 175.900 -0.041 0.000 0.975 94 Y CA -0.622 57.501 58.100 0.038 0.000 1.089 94 Y CB 1.677 40.207 38.460 0.118 0.000 1.192 94 Y HN 0.530 nan 8.280 nan 0.000 0.454 95 Y N 1.566 122.142 120.300 0.460 0.000 2.409 95 Y HA 0.531 5.081 4.550 -0.000 0.000 0.343 95 Y C -0.021 175.840 175.900 -0.064 0.000 0.973 95 Y CA -1.421 56.843 58.100 0.272 0.000 1.064 95 Y CB 1.377 40.079 38.460 0.403 0.000 1.207 95 Y HN 0.713 nan 8.280 nan 0.000 0.452 96 c N 1.470 119.857 118.600 -0.354 0.000 2.365 96 c HA 0.976 5.546 4.570 -0.000 0.000 0.351 96 c C -0.332 173.467 174.090 -0.484 0.000 1.240 96 c CA -0.938 54.872 56.329 -0.864 0.000 2.062 96 c CB 0.071 41.814 42.510 -1.277 0.000 2.387 96 c HN 0.599 nan 8.230 nan 0.000 0.537 97 V N 3.155 122.757 119.914 -0.521 0.000 2.925 97 V HA 0.843 4.963 4.120 -0.000 0.000 0.311 97 V C -0.329 175.607 176.094 -0.264 0.000 1.104 97 V CA -0.626 61.323 62.300 -0.585 0.000 0.954 97 V CB 1.971 33.134 31.823 -1.100 0.000 1.022 97 V HN 1.157 nan 8.190 nan 0.000 0.427 98 R N 2.682 123.056 120.500 -0.210 0.000 2.739 98 R HA 0.736 5.076 4.340 -0.000 0.000 0.271 98 R C -3.250 172.975 176.300 -0.124 0.000 1.010 98 R CA -1.755 54.301 56.100 -0.072 0.000 0.897 98 R CB 2.232 32.491 30.300 -0.068 0.000 1.236 98 R HN 0.442 nan 8.270 nan 0.000 0.466 99 P HA 0.050 nan 4.420 nan 0.000 0.276 99 P C -0.236 176.880 177.300 -0.306 0.000 1.252 99 P CA -0.656 62.339 63.100 -0.175 0.000 0.802 99 P CB 0.993 32.652 31.700 -0.068 0.000 1.035 100 L N 1.733 122.671 121.223 -0.474 0.000 2.056 100 L HA -0.002 4.338 4.340 -0.000 0.000 0.202 100 L C 1.653 178.194 176.870 -0.549 0.000 1.086 100 L CA 2.174 56.595 54.840 -0.698 0.000 0.758 100 L CB -1.220 40.274 42.059 -0.943 0.000 0.912 100 L HN 0.287 nan 8.230 nan 0.000 0.446 101 Y N -1.898 118.361 120.300 -0.069 0.000 2.678 101 Y HA 0.280 4.830 4.550 -0.000 0.000 0.274 101 Y C 0.504 176.440 175.900 0.059 0.000 1.114 101 Y CA -0.726 57.374 58.100 -0.000 0.000 1.274 101 Y CB -0.732 37.730 38.460 0.004 0.000 1.438 101 Y HN 0.059 nan 8.280 nan 0.000 0.493 102 D N 0.756 121.288 120.400 0.220 0.000 2.412 102 D HA -0.116 4.524 4.640 -0.000 0.000 0.257 102 D C 0.775 177.208 176.300 0.222 0.000 1.217 102 D CA 0.391 54.520 54.000 0.215 0.000 0.897 102 D CB 0.266 41.169 40.800 0.170 0.000 1.132 102 D HN 0.105 nan 8.370 nan 0.000 0.493 103 Y N 3.344 123.634 120.300 -0.018 0.000 2.133 103 Y HA -0.306 4.244 4.550 -0.000 0.000 0.279 103 Y C 1.358 177.186 175.900 -0.121 0.000 1.209 103 Y CA 1.638 59.627 58.100 -0.184 0.000 1.152 103 Y CB -0.625 37.542 38.460 -0.488 0.000 0.961 103 Y HN 0.605 nan 8.280 nan 0.000 0.512 104 Y N -1.451 119.030 120.300 0.302 0.000 2.457 104 Y HA 0.458 5.008 4.550 -0.000 0.000 0.263 104 Y C 1.292 177.219 175.900 0.045 0.000 1.164 104 Y CA -0.211 58.001 58.100 0.186 0.000 1.274 104 Y CB -0.407 38.117 38.460 0.107 0.000 1.097 104 Y HN -0.032 nan 8.280 nan 0.000 0.523 105 A N 0.558 123.461 122.820 0.139 0.000 2.259 105 A HA 0.585 4.905 4.320 -0.000 0.000 0.278 105 A C 0.204 177.735 177.584 -0.089 0.000 1.107 105 A CA -0.320 51.726 52.037 0.016 0.000 0.828 105 A CB 0.362 19.367 19.000 0.009 0.000 1.111 105 A HN 0.167 nan 8.150 nan 0.000 0.498 106 M N 1.570 121.107 119.600 -0.104 0.000 2.389 106 M HA 0.218 4.698 4.480 -0.000 0.000 0.206 106 M C -1.047 175.264 176.300 0.018 0.000 0.976 106 M CA -0.193 55.017 55.300 -0.150 0.000 0.648 106 M CB 0.494 33.019 32.600 -0.126 0.000 1.474 106 M HN 0.730 nan 8.290 nan 0.000 0.398 107 D N 0.244 120.583 120.400 -0.102 0.000 2.525 107 D HA 0.093 4.733 4.640 -0.000 0.000 0.248 107 D C -0.213 176.082 176.300 -0.010 0.000 1.000 107 D CA 1.086 55.013 54.000 -0.122 0.000 0.923 107 D CB 0.656 41.199 40.800 -0.429 0.000 1.101 107 D HN 0.248 nan 8.370 nan 0.000 0.493 108 Y N -0.300 120.004 120.300 0.007 0.000 2.341 108 Y HA 0.360 4.910 4.550 -0.000 0.000 0.337 108 Y C -0.489 175.407 175.900 -0.006 0.000 1.014 108 Y CA -1.215 56.907 58.100 0.036 0.000 1.111 108 Y CB 0.855 39.237 38.460 -0.130 0.000 1.194 108 Y HN -0.207 nan 8.280 nan 0.000 0.462 109 W N 1.129 122.494 121.300 0.109 0.000 2.819 109 W HA 0.667 5.327 4.660 -0.000 0.000 0.337 109 W C 0.425 176.997 176.519 0.087 0.000 1.077 109 W CA -1.317 56.064 57.345 0.060 0.000 1.226 109 W CB 1.529 30.986 29.460 -0.005 0.000 1.419 109 W HN 0.720 nan 8.180 nan 0.000 0.502 110 G N 1.619 110.592 108.800 0.288 0.000 2.684 110 G HA2 0.133 4.093 3.960 -0.000 0.000 0.255 110 G HA3 0.133 4.093 3.960 -0.000 0.000 0.255 110 G C 0.775 175.881 174.900 0.343 0.000 1.219 110 G CA -0.301 44.936 45.100 0.228 0.000 0.901 110 G HN 0.560 nan 8.290 nan 0.000 0.548 111 Q N -0.231 119.702 119.800 0.221 0.000 2.435 111 Q HA 0.220 4.560 4.340 -0.000 0.000 0.207 111 Q C 0.810 176.932 176.000 0.203 0.000 0.956 111 Q CA 1.014 56.943 55.803 0.211 0.000 0.917 111 Q CB -0.215 28.593 28.738 0.118 0.000 0.997 111 Q HN 1.845 nan 8.270 nan 0.000 0.497 112 G N 0.435 109.285 108.800 0.084 0.000 2.907 112 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 112 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 112 G C -0.912 173.917 174.900 -0.120 0.000 1.115 112 G CA -0.270 44.624 45.100 -0.344 0.000 0.760 112 G HN 0.172 nan 8.290 nan 0.000 0.620 113 T N 1.476 115.985 114.554 -0.075 0.000 2.792 113 T HA 0.641 4.991 4.350 -0.000 0.000 0.280 113 T C 0.358 175.100 174.700 0.070 0.000 0.990 113 T CA 0.076 62.203 62.100 0.045 0.000 0.960 113 T CB 1.685 70.626 68.868 0.123 0.000 0.939 113 T HN 0.999 nan 8.240 nan 0.000 0.439 114 S N 2.549 118.283 115.700 0.055 0.000 2.475 114 S HA 0.578 5.047 4.470 -0.000 0.000 0.281 114 S C -0.384 174.285 174.600 0.114 0.000 1.198 114 S CA -0.562 57.683 58.200 0.076 0.000 1.063 114 S CB 0.219 63.443 63.200 0.040 0.000 0.972 114 S HN 0.486 nan 8.310 nan 0.000 0.486 115 V N 5.100 125.120 119.914 0.178 0.000 2.487 115 V HA 0.482 4.602 4.120 -0.000 0.000 0.298 115 V C -0.245 175.945 176.094 0.159 0.000 1.028 115 V CA -0.657 61.743 62.300 0.166 0.000 0.860 115 V CB 2.044 33.993 31.823 0.211 0.000 0.991 115 V HN 0.917 nan 8.190 nan 0.000 0.427 116 T N 4.238 118.872 114.554 0.133 0.000 2.791 116 T HA 0.474 4.824 4.350 -0.000 0.000 0.288 116 T C -0.350 174.445 174.700 0.159 0.000 0.999 116 T CA -0.382 61.814 62.100 0.159 0.000 0.952 116 T CB 1.457 70.429 68.868 0.174 0.000 0.938 116 T HN 0.321 nan 8.240 nan 0.000 0.444 117 V N 3.440 123.442 119.914 0.146 0.000 2.364 117 V HA 0.722 4.842 4.120 -0.000 0.000 0.272 117 V C 0.250 176.412 176.094 0.114 0.000 1.036 117 V CA -0.286 62.082 62.300 0.114 0.000 0.880 117 V CB 1.042 32.916 31.823 0.086 0.000 0.991 117 V HN 0.920 nan 8.190 nan 0.000 0.460 118 S N 3.003 118.770 115.700 0.112 0.000 2.537 118 S HA 0.420 4.890 4.470 -0.000 0.000 0.271 118 S C 0.442 175.035 174.600 -0.013 0.000 1.148 118 S CA -0.318 57.912 58.200 0.050 0.000 0.868 118 S CB 2.351 65.639 63.200 0.146 0.000 1.115 118 S HN 0.556 nan 8.310 nan 0.000 0.461 119 S N 1.628 117.265 115.700 -0.106 0.000 2.535 119 S HA 0.389 4.859 4.470 -0.000 0.000 0.214 119 S C 0.815 175.300 174.600 -0.192 0.000 0.980 119 S CA 0.257 58.393 58.200 -0.105 0.000 0.907 119 S CB 0.032 63.179 63.200 -0.088 0.000 0.790 119 S HN 0.967 nan 8.310 nan 0.000 0.510 120 A N 2.319 124.883 122.820 -0.427 0.000 2.483 120 A HA 0.254 4.574 4.320 -0.000 0.000 0.238 120 A C 0.337 177.713 177.584 -0.346 0.000 1.070 120 A CA 0.147 51.808 52.037 -0.626 0.000 0.770 120 A CB 0.214 18.341 19.000 -1.454 0.000 1.008 120 A HN 0.391 nan 8.150 nan 0.000 0.497 121 K N 0.829 121.145 120.400 -0.139 0.000 2.098 121 K HA 0.375 4.695 4.320 -0.000 0.000 0.257 121 K C -0.234 176.517 176.600 0.252 0.000 0.999 121 K CA -0.397 55.930 56.287 0.067 0.000 0.924 121 K CB 0.649 33.174 32.500 0.041 0.000 1.028 121 K HN 0.619 nan 8.250 nan 0.000 0.466 122 T N 2.311 117.042 114.554 0.294 0.000 2.784 122 T HA 0.073 4.423 4.350 -0.000 0.000 0.291 122 T C -0.341 174.518 174.700 0.265 0.000 0.942 122 T CA 0.259 62.564 62.100 0.343 0.000 1.161 122 T CB 0.068 69.072 68.868 0.228 0.000 0.885 122 T HN 0.419 nan 8.240 nan 0.000 0.534 123 T N 2.976 117.713 114.554 0.305 0.000 2.881 123 T HA 0.619 4.969 4.350 -0.000 0.000 0.290 123 T C 0.102 174.884 174.700 0.137 0.000 1.000 123 T CA -0.709 61.503 62.100 0.186 0.000 0.978 123 T CB 1.547 70.500 68.868 0.142 0.000 0.997 123 T HN 0.699 nan 8.240 nan 0.000 0.443 124 A N 4.831 127.705 122.820 0.090 0.000 2.407 124 A HA 0.661 4.981 4.320 -0.000 0.000 0.248 124 A C -2.223 175.334 177.584 -0.044 0.000 1.082 124 A CA -1.314 50.732 52.037 0.015 0.000 0.785 124 A CB -0.241 18.789 19.000 0.051 0.000 1.020 124 A HN 0.540 nan 8.150 nan 0.000 0.489 125 P HA 0.215 nan 4.420 nan 0.000 0.278 125 P C -0.495 176.731 177.300 -0.122 0.000 1.238 125 P CA -0.168 62.883 63.100 -0.082 0.000 0.794 125 P CB 1.032 32.602 31.700 -0.218 0.000 0.955 126 S N 0.992 116.602 115.700 -0.151 0.000 2.537 126 S HA 0.339 4.809 4.470 -0.000 0.000 0.275 126 S C 0.059 174.330 174.600 -0.548 0.000 1.272 126 S CA -0.496 57.494 58.200 -0.349 0.000 1.050 126 S CB 0.426 63.403 63.200 -0.371 0.000 0.961 126 S HN 0.206 nan 8.310 nan 0.000 0.496 127 V N 4.589 124.160 119.914 -0.572 0.000 2.448 127 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 127 V C -1.433 174.394 176.094 -0.446 0.000 1.025 127 V CA -0.698 61.339 62.300 -0.438 0.000 0.859 127 V CB 0.774 32.455 31.823 -0.236 0.000 0.988 127 V HN 0.776 nan 8.190 nan 0.000 0.431 128 Y N 5.807 126.112 120.300 0.009 0.000 2.350 128 Y HA 0.567 5.117 4.550 -0.000 0.000 0.338 128 Y C -2.296 173.626 175.900 0.036 0.000 0.961 128 Y CA -3.284 54.831 58.100 0.025 0.000 1.100 128 Y CB 2.021 40.500 38.460 0.033 0.000 1.179 128 Y HN 0.425 nan 8.280 nan 0.000 0.454 129 P HA 0.272 nan 4.420 nan 0.000 0.279 129 P C -0.917 176.480 177.300 0.161 0.000 1.239 129 P CA -0.215 62.985 63.100 0.167 0.000 0.789 129 P CB 1.460 33.253 31.700 0.156 0.000 0.933 130 L N 2.147 123.460 121.223 0.151 0.000 2.337 130 L HA 0.567 4.907 4.340 -0.000 0.000 0.269 130 L C 0.621 177.523 176.870 0.053 0.000 1.018 130 L CA -0.805 54.097 54.840 0.103 0.000 0.876 130 L CB 1.171 43.292 42.059 0.104 0.000 1.236 130 L HN 0.345 nan 8.230 nan 0.000 0.436 131 A N 4.420 127.281 122.820 0.067 0.000 2.286 131 A HA 0.854 5.174 4.320 -0.000 0.000 0.286 131 A C -2.323 175.285 177.584 0.039 0.000 1.097 131 A CA -1.259 50.811 52.037 0.055 0.000 0.821 131 A CB 0.229 19.347 19.000 0.196 0.000 1.076 131 A HN 0.396 nan 8.150 nan 0.000 0.490 132 P HA 0.353 nan 4.420 nan 0.000 0.275 132 P C -0.434 176.909 177.300 0.070 0.000 1.266 132 P CA -0.452 62.669 63.100 0.036 0.000 0.793 132 P CB 0.318 32.042 31.700 0.039 0.000 1.074 133 V N -0.150 119.795 119.914 0.050 0.000 3.133 133 V HA 0.090 4.210 4.120 -0.000 0.000 0.305 133 V C 0.971 177.099 176.094 0.057 0.000 1.084 133 V CA -0.339 61.989 62.300 0.047 0.000 1.089 133 V CB 0.553 32.394 31.823 0.030 0.000 1.073 133 V HN 0.708 nan 8.190 nan 0.000 0.477 138 T N 0.144 114.720 114.554 0.037 0.000 2.799 138 T HA 0.657 5.007 4.350 -0.000 0.000 0.286 138 T C 0.970 175.691 174.700 0.035 0.000 0.973 138 T CA 0.451 62.579 62.100 0.045 0.000 1.035 138 T CB 0.264 69.164 68.868 0.053 0.000 0.932 138 T HN 1.009 nan 8.240 nan 0.000 0.469 139 G N 1.738 110.559 108.800 0.035 0.000 2.714 139 G HA2 0.316 4.276 3.960 -0.000 0.000 0.197 139 G HA3 0.316 4.276 3.960 -0.000 0.000 0.197 139 G C 1.238 176.154 174.900 0.028 0.000 1.449 139 G CA 0.239 45.355 45.100 0.026 0.000 1.065 139 G HN 0.807 nan 8.290 nan 0.000 0.575 140 S N -2.035 113.678 115.700 0.022 0.000 2.483 140 S HA 0.307 4.776 4.470 -0.000 0.000 0.221 140 S C 0.910 175.523 174.600 0.021 0.000 1.030 140 S CA 0.402 58.614 58.200 0.021 0.000 0.925 140 S CB 0.208 63.416 63.200 0.014 0.000 0.795 140 S HN 0.304 nan 8.310 nan 0.000 0.511 141 S N 0.440 116.150 115.700 0.017 0.000 2.566 141 S HA 0.757 5.227 4.470 -0.000 0.000 0.298 141 S C -1.281 173.324 174.600 0.008 0.000 1.083 141 S CA -0.600 57.605 58.200 0.008 0.000 0.978 141 S CB 2.060 65.257 63.200 -0.005 0.000 1.073 141 S HN 0.322 nan 8.310 nan 0.000 0.491 142 V N 2.367 122.277 119.914 -0.007 0.000 2.656 142 V HA 0.673 4.793 4.120 -0.000 0.000 0.307 142 V C -0.873 175.147 176.094 -0.123 0.000 1.051 142 V CA -0.154 62.127 62.300 -0.032 0.000 0.893 142 V CB 2.141 33.985 31.823 0.036 0.000 0.999 142 V HN 0.920 nan 8.190 nan 0.000 0.426 143 T N 7.992 122.463 114.554 -0.138 0.000 2.779 143 T HA 0.635 4.985 4.350 -0.000 0.000 0.280 143 T C -0.350 174.200 174.700 -0.251 0.000 0.987 143 T CA -0.191 61.804 62.100 -0.176 0.000 0.966 143 T CB 0.986 69.805 68.868 -0.083 0.000 0.933 143 T HN 0.525 nan 8.240 nan 0.000 0.442 144 L N 1.671 122.681 121.223 -0.355 0.000 2.298 144 L HA 0.968 5.308 4.340 -0.000 0.000 0.268 144 L C 0.733 177.510 176.870 -0.154 0.000 1.010 144 L CA -1.033 53.594 54.840 -0.354 0.000 0.812 144 L CB 1.671 43.384 42.059 -0.577 0.000 1.331 144 L HN 0.769 nan 8.230 nan 0.000 0.450 145 G N -1.117 107.714 108.800 0.053 0.000 2.684 145 G HA2 0.544 4.504 3.960 -0.000 0.000 0.290 145 G HA3 0.544 4.504 3.960 -0.000 0.000 0.290 145 G C -2.308 172.842 174.900 0.416 0.000 1.425 145 G CA -0.330 44.928 45.100 0.264 0.000 0.822 145 G HN 0.615 nan 8.290 nan 0.000 0.482 146 c N 0.469 119.287 118.600 0.363 0.000 2.551 146 c HA 0.713 5.283 4.570 -0.000 0.000 0.332 146 c C -1.179 172.998 174.090 0.145 0.000 1.139 146 c CA -0.672 55.761 56.329 0.174 0.000 1.328 146 c CB 0.454 42.919 42.510 -0.075 0.000 1.903 146 c HN 0.811 nan 8.230 nan 0.000 0.459 147 L N 6.846 128.151 121.223 0.137 0.000 2.305 147 L HA 0.780 5.120 4.340 -0.000 0.000 0.284 147 L C -0.704 176.213 176.870 0.078 0.000 1.013 147 L CA 0.029 54.961 54.840 0.154 0.000 0.819 147 L CB 1.652 43.853 42.059 0.236 0.000 1.227 147 L HN 0.515 nan 8.230 nan 0.000 0.417 148 V N 5.322 125.279 119.914 0.072 0.000 2.357 148 V HA 0.551 4.671 4.120 -0.000 0.000 0.284 148 V C -0.078 176.108 176.094 0.152 0.000 1.018 148 V CA -0.742 61.572 62.300 0.023 0.000 0.841 148 V CB 1.176 32.982 31.823 -0.029 0.000 0.991 148 V HN 0.670 nan 8.190 nan 0.000 0.437 149 K N 2.520 122.983 120.400 0.105 0.000 2.371 149 K HA 0.644 4.964 4.320 -0.000 0.000 0.251 149 K C 0.564 177.250 176.600 0.145 0.000 0.934 149 K CA -0.281 56.100 56.287 0.156 0.000 0.798 149 K CB 2.052 34.657 32.500 0.175 0.000 1.204 149 K HN 1.001 nan 8.250 nan 0.000 0.427 150 G N 2.664 111.530 108.800 0.110 0.000 2.289 150 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.280 150 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.280 150 G C -0.706 174.250 174.900 0.094 0.000 1.089 150 G CA 0.750 45.884 45.100 0.056 0.000 0.939 150 G HN 0.595 nan 8.290 nan 0.000 0.499 151 Y N -1.863 118.454 120.300 0.030 0.000 2.509 151 Y HA 0.878 5.428 4.550 -0.000 0.000 0.341 151 Y C -0.539 175.498 175.900 0.228 0.000 1.038 151 Y CA -2.993 55.083 58.100 -0.039 0.000 1.089 151 Y CB 1.649 39.916 38.460 -0.322 0.000 1.241 151 Y HN 0.480 nan 8.280 nan 0.000 0.468 152 F N 4.275 124.327 119.950 0.171 0.000 2.635 152 F HA 0.647 5.174 4.527 -0.000 0.000 0.314 152 F C -3.047 172.998 175.800 0.408 0.000 1.119 152 F CA -2.133 56.040 58.000 0.288 0.000 1.000 152 F CB 2.380 41.475 39.000 0.159 0.000 1.278 152 F HN 0.450 nan 8.300 nan 0.000 0.446 153 P HA 0.285 nan 4.420 nan 0.000 0.301 153 P C -1.119 176.135 177.300 -0.077 0.000 1.309 153 P CA -0.299 62.306 63.100 -0.825 0.000 0.782 153 P CB 1.121 32.257 31.700 -0.939 0.000 1.282 154 E N 0.289 120.302 120.200 -0.312 0.000 2.408 154 E HA 0.194 4.544 4.350 -0.000 0.000 0.259 154 E C -1.708 174.828 176.600 -0.107 0.000 1.110 154 E CA -1.064 55.234 56.400 -0.170 0.000 0.929 154 E CB -0.364 29.077 29.700 -0.432 0.000 0.971 154 E HN 0.454 nan 8.360 nan 0.000 0.438 155 P HA 0.258 nan 4.420 nan 0.000 0.288 155 P C -1.185 176.122 177.300 0.013 0.000 1.297 155 P CA -0.621 62.473 63.100 -0.011 0.000 0.864 155 P CB 1.087 32.756 31.700 -0.051 0.000 1.237 156 V N -3.192 116.677 119.914 -0.076 0.000 2.864 156 V HA 0.835 4.955 4.120 -0.000 0.000 0.314 156 V C -0.197 175.825 176.094 -0.119 0.000 1.073 156 V CA -0.699 61.502 62.300 -0.165 0.000 0.956 156 V CB 1.168 32.730 31.823 -0.435 0.000 1.023 156 V HN 0.771 nan 8.190 nan 0.000 0.435 157 T N 2.191 116.678 114.554 -0.113 0.000 2.794 157 T HA 0.744 5.094 4.350 -0.000 0.000 0.280 157 T C -0.737 173.890 174.700 -0.123 0.000 0.987 157 T CA -0.491 61.552 62.100 -0.094 0.000 0.993 157 T CB 1.360 70.182 68.868 -0.077 0.000 0.939 157 T HN 1.082 nan 8.240 nan 0.000 0.449 158 L N 3.716 124.869 121.223 -0.117 0.000 2.381 158 L HA 0.749 5.089 4.340 -0.000 0.000 0.274 158 L C -0.243 176.527 176.870 -0.165 0.000 0.988 158 L CA -0.267 54.468 54.840 -0.176 0.000 0.824 158 L CB 1.960 43.913 42.059 -0.177 0.000 1.263 158 L HN 1.143 nan 8.230 nan 0.000 0.410 159 T N -0.658 113.759 114.554 -0.228 0.000 2.887 159 T HA 0.607 4.957 4.350 -0.000 0.000 0.292 159 T C -1.296 173.228 174.700 -0.293 0.000 1.087 159 T CA -0.644 61.368 62.100 -0.147 0.000 1.009 159 T CB 1.248 70.084 68.868 -0.052 0.000 1.203 159 T HN 0.510 nan 8.240 nan 0.000 0.518 160 W N 0.715 122.002 121.300 -0.021 0.000 2.587 160 W HA 0.547 5.207 4.660 0.000 0.000 0.324 160 W C 0.042 176.556 176.519 -0.007 0.000 1.040 160 W CA -0.417 56.919 57.345 -0.015 0.000 1.222 160 W CB 0.888 30.334 29.460 -0.024 0.000 1.381 160 W HN 0.793 nan 8.180 nan 0.000 0.483 161 N N 1.745 120.578 118.700 0.221 0.000 2.716 161 N HA -0.245 4.495 4.740 -0.000 0.000 0.250 161 N C 0.139 175.696 175.510 0.078 0.000 1.033 161 N CA 1.677 54.808 53.050 0.135 0.000 0.727 161 N CB -1.700 36.871 38.487 0.141 0.000 0.950 161 N HN 0.538 nan 8.380 nan 0.000 0.541 162 S N -3.077 112.649 115.700 0.042 0.000 3.587 162 S HA -0.134 4.336 4.470 -0.000 0.000 0.337 162 S C 1.393 176.008 174.600 0.025 0.000 1.119 162 S CA 1.750 59.959 58.200 0.015 0.000 0.976 162 S CB -1.594 61.613 63.200 0.012 0.000 0.922 162 S HN 1.628 nan 8.310 nan 0.000 0.503 163 G N -0.794 108.035 108.800 0.048 0.000 2.213 163 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.236 163 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.236 163 G C 0.921 175.854 174.900 0.055 0.000 0.991 163 G CA 0.682 45.811 45.100 0.049 0.000 0.629 163 G HN 0.815 nan 8.290 nan 0.000 0.517 164 S N -0.649 115.087 115.700 0.060 0.000 2.370 164 S HA 0.042 4.512 4.470 -0.000 0.000 0.226 164 S C 0.992 175.623 174.600 0.052 0.000 1.033 164 S CA 1.272 59.502 58.200 0.050 0.000 1.011 164 S CB -0.025 63.206 63.200 0.053 0.000 0.852 164 S HN 0.632 nan 8.310 nan 0.000 0.457 165 L N 2.283 123.556 121.223 0.083 0.000 2.270 165 L HA 0.331 4.671 4.340 -0.000 0.000 0.286 165 L C 0.832 177.737 176.870 0.059 0.000 1.059 165 L CA -0.041 54.831 54.840 0.054 0.000 0.839 165 L CB 0.612 42.706 42.059 0.058 0.000 1.221 165 L HN 0.142 nan 8.230 nan 0.000 0.431 166 S N 0.495 116.202 115.700 0.011 0.000 2.613 166 S HA 0.198 4.668 4.470 -0.000 0.000 0.235 166 S C 0.902 175.468 174.600 -0.057 0.000 1.073 166 S CA 0.040 58.242 58.200 0.002 0.000 0.899 166 S CB -0.049 63.154 63.200 0.005 0.000 0.818 166 S HN 0.506 nan 8.310 nan 0.000 0.484 167 S N 0.874 116.531 115.700 -0.071 0.000 2.580 167 S HA 0.492 4.962 4.470 -0.000 0.000 0.274 167 S C 1.147 175.653 174.600 -0.156 0.000 1.329 167 S CA 0.557 58.697 58.200 -0.101 0.000 1.036 167 S CB 0.144 63.301 63.200 -0.072 0.000 0.919 167 S HN 1.547 nan 8.310 nan 0.000 0.515 168 G N 2.114 110.797 108.800 -0.195 0.000 2.198 168 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.260 168 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.260 168 G C -0.152 174.537 174.900 -0.352 0.000 1.025 168 G CA 0.258 45.208 45.100 -0.250 0.000 0.769 168 G HN 0.881 nan 8.290 nan 0.000 0.507 169 V N 1.279 120.959 119.914 -0.390 0.000 2.513 169 V HA 0.618 4.738 4.120 -0.000 0.000 0.299 169 V C -0.164 175.637 176.094 -0.488 0.000 1.035 169 V CA -1.023 61.071 62.300 -0.343 0.000 0.889 169 V CB 1.869 33.609 31.823 -0.139 0.000 0.988 169 V HN 0.366 nan 8.190 nan 0.000 0.440 170 H N 2.041 121.038 119.070 -0.121 0.000 2.887 170 H HA 0.357 4.913 4.556 -0.000 0.000 0.300 170 H C -0.533 174.589 175.328 -0.344 0.000 1.038 170 H CA -0.383 55.477 56.048 -0.313 0.000 1.352 170 H CB 1.719 31.221 29.762 -0.434 0.000 1.473 170 H HN 0.532 nan 8.280 nan 0.000 0.503 171 T N 4.976 119.443 114.554 -0.145 0.000 2.738 171 T HA 0.271 4.621 4.350 -0.000 0.000 0.298 171 T C 0.409 175.042 174.700 -0.112 0.000 0.962 171 T CA -0.393 61.694 62.100 -0.020 0.000 0.972 171 T CB -0.044 68.856 68.868 0.053 0.000 0.928 171 T HN 0.168 nan 8.240 nan 0.000 0.474 172 F N 4.459 124.482 119.950 0.121 0.000 2.382 172 F HA 0.382 4.908 4.527 -0.000 0.000 0.331 172 F C -1.461 174.393 175.800 0.091 0.000 1.121 172 F CA -2.432 55.626 58.000 0.097 0.000 1.183 172 F CB 0.191 39.243 39.000 0.087 0.000 1.207 172 F HN 0.336 nan 8.300 nan 0.000 0.555 173 P HA 0.120 nan 4.420 nan 0.000 0.268 173 P C -0.782 176.638 177.300 0.201 0.000 1.205 173 P CA -0.348 62.860 63.100 0.180 0.000 0.771 173 P CB 0.402 32.189 31.700 0.145 0.000 0.858 174 A N 2.782 125.713 122.820 0.185 0.000 2.466 174 A HA 0.394 4.714 4.320 -0.000 0.000 0.238 174 A C -0.043 177.676 177.584 0.225 0.000 1.074 174 A CA 0.015 52.188 52.037 0.226 0.000 0.774 174 A CB -0.010 19.125 19.000 0.224 0.000 1.015 174 A HN 0.389 nan 8.150 nan 0.000 0.498 175 V N 2.182 122.229 119.914 0.221 0.000 2.876 175 V HA 0.371 4.491 4.120 -0.000 0.000 0.312 175 V C -0.583 175.573 176.094 0.103 0.000 1.085 175 V CA -0.685 61.714 62.300 0.166 0.000 0.945 175 V CB 1.720 33.600 31.823 0.094 0.000 1.017 175 V HN 0.840 nan 8.190 nan 0.000 0.428 176 L N 4.661 125.886 121.223 0.003 0.000 2.305 176 L HA 0.614 4.954 4.340 -0.000 0.000 0.281 176 L C -0.258 176.526 176.870 -0.144 0.000 1.085 176 L CA 0.407 55.105 54.840 -0.237 0.000 0.813 176 L CB 1.115 42.990 42.059 -0.307 0.000 1.157 176 L HN 0.852 nan 8.230 nan 0.000 0.436 177 Q N 3.347 123.047 119.800 -0.167 0.000 2.275 177 Q HA 0.356 4.696 4.340 -0.000 0.000 0.258 177 Q C -0.344 175.580 176.000 -0.126 0.000 0.960 177 Q CA -0.009 55.728 55.803 -0.109 0.000 0.801 177 Q CB 0.962 29.663 28.738 -0.060 0.000 1.302 177 Q HN 0.820 nan 8.270 nan 0.000 0.433 178 S N 2.499 118.129 115.700 -0.115 0.000 3.697 178 S HA -0.229 4.241 4.470 -0.000 0.000 0.388 178 S C -0.072 174.429 174.600 -0.164 0.000 0.941 178 S CA 1.063 59.194 58.200 -0.115 0.000 1.247 178 S CB -2.039 61.111 63.200 -0.082 0.000 0.904 178 S HN 0.910 nan 8.310 nan 0.000 0.518 179 D N -1.553 118.718 120.400 -0.215 0.000 2.880 179 D HA -0.201 4.439 4.640 -0.000 0.000 0.198 179 D C 0.231 176.314 176.300 -0.361 0.000 1.059 179 D CA 1.963 55.786 54.000 -0.295 0.000 1.019 179 D CB -1.227 39.407 40.800 -0.277 0.000 1.112 179 D HN 0.808 nan 8.370 nan 0.000 0.424 180 L N -0.166 120.882 121.223 -0.290 0.000 2.333 180 L HA 0.504 4.844 4.340 -0.000 0.000 0.269 180 L C 0.105 176.757 176.870 -0.364 0.000 1.010 180 L CA -1.072 53.628 54.840 -0.232 0.000 0.818 180 L CB 1.086 43.081 42.059 -0.108 0.000 1.306 180 L HN -0.216 nan 8.230 nan 0.000 0.430 181 Y N -0.062 120.027 120.300 -0.352 0.000 2.335 181 Y HA 0.465 5.015 4.550 -0.000 0.000 0.323 181 Y C 0.452 176.057 175.900 -0.492 0.000 1.224 181 Y CA -0.211 57.579 58.100 -0.516 0.000 1.241 181 Y CB 1.795 39.748 38.460 -0.846 0.000 1.235 181 Y HN 0.417 nan 8.280 nan 0.000 0.492 182 T N 4.012 118.570 114.554 0.007 0.000 2.909 182 T HA 0.656 5.006 4.350 -0.000 0.000 0.299 182 T C -1.544 173.307 174.700 0.251 0.000 1.073 182 T CA -0.752 61.444 62.100 0.160 0.000 0.999 182 T CB 1.481 70.410 68.868 0.102 0.000 1.098 182 T HN 0.592 nan 8.240 nan 0.000 0.477 183 L N 1.755 123.158 121.223 0.300 0.000 2.465 183 L HA 0.883 5.223 4.340 -0.000 0.000 0.257 183 L C -1.072 175.923 176.870 0.209 0.000 0.988 183 L CA -0.446 54.553 54.840 0.264 0.000 0.827 183 L CB 2.093 44.333 42.059 0.301 0.000 1.397 183 L HN 0.839 nan 8.230 nan 0.000 0.410 184 S N 1.525 117.369 115.700 0.239 0.000 2.627 184 S HA 0.859 5.329 4.470 -0.000 0.000 0.283 184 S C -0.989 173.844 174.600 0.390 0.000 1.127 184 S CA -0.619 57.732 58.200 0.251 0.000 0.863 184 S CB 1.847 65.152 63.200 0.176 0.000 1.121 184 S HN 0.806 nan 8.310 nan 0.000 0.479 185 S N 0.363 116.294 115.700 0.384 0.000 2.536 185 S HA 0.774 5.244 4.470 -0.000 0.000 0.271 185 S C -1.144 173.759 174.600 0.506 0.000 1.134 185 S CA -0.329 58.146 58.200 0.458 0.000 0.897 185 S CB 1.425 64.867 63.200 0.403 0.000 1.094 185 S HN 1.566 nan 8.310 nan 0.000 0.473 186 S N 2.171 118.114 115.700 0.405 0.000 2.536 186 S HA 0.861 5.331 4.470 -0.000 0.000 0.298 186 S C -1.085 173.458 174.600 -0.094 0.000 1.083 186 S CA -0.720 57.599 58.200 0.197 0.000 0.995 186 S CB 1.611 64.959 63.200 0.246 0.000 1.058 186 S HN 1.117 nan 8.310 nan 0.000 0.488 187 V N 2.075 121.733 119.914 -0.425 0.000 2.686 187 V HA 0.721 4.841 4.120 -0.000 0.000 0.306 187 V C -1.038 174.792 176.094 -0.441 0.000 1.065 187 V CA -0.051 61.865 62.300 -0.641 0.000 0.894 187 V CB 2.057 33.064 31.823 -1.359 0.000 1.004 187 V HN 1.145 nan 8.190 nan 0.000 0.424 188 T N 6.402 120.775 114.554 -0.301 0.000 2.823 188 T HA 0.770 5.120 4.350 -0.000 0.000 0.279 188 T C -0.415 174.176 174.700 -0.182 0.000 0.998 188 T CA -0.259 61.720 62.100 -0.202 0.000 0.994 188 T CB 1.464 70.268 68.868 -0.107 0.000 0.960 188 T HN 1.171 nan 8.240 nan 0.000 0.448 189 V N -0.124 119.704 119.914 -0.143 0.000 3.182 189 V HA 0.876 4.996 4.120 -0.000 0.000 0.308 189 V C 0.150 176.226 176.094 -0.030 0.000 1.240 189 V CA -1.327 60.923 62.300 -0.084 0.000 1.063 189 V CB 1.324 33.102 31.823 -0.074 0.000 1.076 189 V HN 0.911 nan 8.190 nan 0.000 0.446 190 T N -1.238 113.316 114.554 -0.001 0.000 2.913 190 T HA 0.287 4.637 4.350 -0.000 0.000 0.297 190 T C 1.089 175.823 174.700 0.057 0.000 1.029 190 T CA 0.492 62.604 62.100 0.020 0.000 1.104 190 T CB 1.022 69.900 68.868 0.017 0.000 0.964 190 T HN 0.871 nan 8.240 nan 0.000 0.532 191 S N 1.784 117.522 115.700 0.063 0.000 2.400 191 S HA -0.156 4.314 4.470 -0.000 0.000 0.232 191 S C 2.380 177.034 174.600 0.089 0.000 1.025 191 S CA 1.425 59.683 58.200 0.097 0.000 0.993 191 S CB -0.674 62.569 63.200 0.073 0.000 0.808 191 S HN 0.986 nan 8.310 nan 0.000 0.478 192 S N 1.222 116.956 115.700 0.057 0.000 2.419 192 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 192 S C 1.753 176.383 174.600 0.051 0.000 1.016 192 S CA 1.439 59.663 58.200 0.040 0.000 0.974 192 S CB -0.927 62.288 63.200 0.025 0.000 0.786 192 S HN 0.493 nan 8.310 nan 0.000 0.492 193 T N -0.327 114.275 114.554 0.080 0.000 2.812 193 T HA 0.047 4.397 4.350 -0.000 0.000 0.264 193 T C 0.054 174.855 174.700 0.170 0.000 1.042 193 T CA 0.899 63.060 62.100 0.102 0.000 1.140 193 T CB -0.181 68.745 68.868 0.097 0.000 0.870 193 T HN 0.694 nan 8.240 nan 0.000 0.445 194 W N 2.378 123.671 121.300 -0.012 0.000 2.915 194 W HA 0.433 5.093 4.660 -0.000 0.000 0.337 194 W C -2.382 174.137 176.519 -0.001 0.000 1.102 194 W CA -2.215 55.127 57.345 -0.005 0.000 1.224 194 W CB 1.682 31.134 29.460 -0.014 0.000 1.416 194 W HN -0.212 nan 8.180 nan 0.000 0.503 195 P HA -0.045 nan 4.420 nan 0.000 0.253 195 P C 1.134 178.111 177.300 -0.539 0.000 1.260 195 P CA 0.933 63.206 63.100 -1.378 0.000 0.800 195 P CB 0.135 30.984 31.700 -1.419 0.000 1.162 196 S N -0.853 114.695 115.700 -0.254 0.000 2.383 196 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 196 S C 0.998 175.553 174.600 -0.075 0.000 1.030 196 S CA 0.733 58.856 58.200 -0.129 0.000 1.002 196 S CB -0.799 62.363 63.200 -0.062 0.000 0.829 196 S HN 0.303 nan 8.310 nan 0.000 0.467 197 Q N 0.721 120.507 119.800 -0.024 0.000 2.306 197 Q HA 0.554 4.894 4.340 -0.000 0.000 0.265 197 Q C -1.061 174.998 176.000 0.099 0.000 1.022 197 Q CA -0.470 55.356 55.803 0.038 0.000 0.853 197 Q CB 1.876 30.655 28.738 0.067 0.000 1.327 197 Q HN 0.218 nan 8.270 nan 0.000 0.449 198 S N 2.379 118.139 115.700 0.101 0.000 2.422 198 S HA 0.304 4.774 4.470 -0.000 0.000 0.283 198 S C -0.380 174.351 174.600 0.220 0.000 1.163 198 S CA -0.431 57.859 58.200 0.150 0.000 1.054 198 S CB -0.228 63.031 63.200 0.098 0.000 0.967 198 S HN 0.401 nan 8.310 nan 0.000 0.499 199 I N 5.310 126.086 120.570 0.343 0.000 2.312 199 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 199 I C 0.137 176.458 176.117 0.340 0.000 1.008 199 I CA -0.306 61.183 61.300 0.315 0.000 1.226 199 I CB 1.655 39.797 38.000 0.236 0.000 1.371 199 I HN 0.446 nan 8.210 nan 0.000 0.468 200 T N 4.930 119.666 114.554 0.303 0.000 2.856 200 T HA 0.223 4.573 4.350 -0.000 0.000 0.283 200 T C -0.633 174.141 174.700 0.123 0.000 1.008 200 T CA -0.372 61.852 62.100 0.206 0.000 0.997 200 T CB 1.744 70.679 68.868 0.111 0.000 0.992 200 T HN 0.617 nan 8.240 nan 0.000 0.454 201 c N 3.746 122.278 118.600 -0.112 0.000 2.388 201 c HA 0.556 5.126 4.570 -0.000 0.000 0.362 201 c C -0.153 173.725 174.090 -0.354 0.000 1.266 201 c CA -0.628 55.353 56.329 -0.579 0.000 2.028 201 c CB -1.212 40.901 42.510 -0.661 0.000 2.440 201 c HN 0.950 nan 8.230 nan 0.000 0.547 202 N N 3.672 122.132 118.700 -0.401 0.000 2.483 202 N HA 0.550 5.290 4.740 -0.000 0.000 0.267 202 N C -1.406 173.956 175.510 -0.246 0.000 0.998 202 N CA -0.484 52.422 53.050 -0.240 0.000 0.918 202 N CB 1.826 40.216 38.487 -0.161 0.000 1.215 202 N HN 0.451 nan 8.380 nan 0.000 0.500 203 V N 1.264 121.056 119.914 -0.202 0.000 2.495 203 V HA 0.848 4.968 4.120 -0.000 0.000 0.298 203 V C -0.332 175.678 176.094 -0.140 0.000 1.031 203 V CA -0.715 61.470 62.300 -0.192 0.000 0.871 203 V CB 1.405 33.102 31.823 -0.211 0.000 0.988 203 V HN 0.748 nan 8.190 nan 0.000 0.432 204 A N 3.077 125.820 122.820 -0.127 0.000 2.371 204 A HA 0.730 5.050 4.320 -0.000 0.000 0.311 204 A C -0.793 176.760 177.584 -0.052 0.000 1.068 204 A CA -0.492 51.495 52.037 -0.082 0.000 0.744 204 A CB 1.077 20.030 19.000 -0.079 0.000 1.239 204 A HN 0.972 nan 8.150 nan 0.000 0.435 205 H N 4.310 123.295 119.070 -0.142 0.000 2.854 205 H HA 0.274 4.830 4.556 -0.000 0.000 0.275 205 H C -2.307 172.973 175.328 -0.080 0.000 1.198 205 H CA -1.784 54.182 56.048 -0.137 0.000 1.489 205 H CB 1.686 31.364 29.762 -0.140 0.000 1.519 205 H HN 0.370 nan 8.280 nan 0.000 0.503 206 P HA -0.178 nan 4.420 nan 0.000 0.216 206 P C 1.402 178.529 177.300 -0.288 0.000 1.154 206 P CA 1.910 64.872 63.100 -0.231 0.000 0.865 206 P CB 0.212 31.799 31.700 -0.188 0.000 0.789 207 A N -0.067 122.438 122.820 -0.525 0.000 1.933 207 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 207 A C 2.196 179.678 177.584 -0.170 0.000 1.175 207 A CA 2.326 54.148 52.037 -0.359 0.000 0.628 207 A CB -1.415 17.342 19.000 -0.405 0.000 0.814 207 A HN 0.370 nan 8.150 nan 0.000 0.444 208 S N -1.743 113.884 115.700 -0.122 0.000 2.575 208 S HA 0.228 4.698 4.470 -0.000 0.000 0.215 208 S C 0.569 175.192 174.600 0.038 0.000 0.966 208 S CA 0.671 58.929 58.200 0.096 0.000 0.911 208 S CB -0.359 63.034 63.200 0.321 0.000 0.780 208 S HN 0.796 nan 8.310 nan 0.000 0.514 209 S N 1.567 117.252 115.700 -0.026 0.000 3.628 209 S HA -0.124 4.346 4.470 -0.000 0.000 0.373 209 S C 0.221 174.821 174.600 -0.000 0.000 0.968 209 S CA 0.875 59.062 58.200 -0.023 0.000 1.215 209 S CB -2.508 60.683 63.200 -0.016 0.000 0.912 209 S HN 1.149 nan 8.310 nan 0.000 0.495 210 T N -1.477 113.085 114.554 0.013 0.000 2.861 210 T HA 0.721 5.071 4.350 -0.000 0.000 0.287 210 T C -0.953 173.740 174.700 -0.010 0.000 1.003 210 T CA -0.943 61.165 62.100 0.013 0.000 0.977 210 T CB 2.023 70.914 68.868 0.038 0.000 0.996 210 T HN 0.237 nan 8.240 nan 0.000 0.448 211 K N 2.489 122.873 120.400 -0.026 0.000 2.613 211 K HA 0.603 4.923 4.320 -0.000 0.000 0.248 211 K C -1.462 175.109 176.600 -0.049 0.000 0.959 211 K CA -0.764 55.497 56.287 -0.043 0.000 0.855 211 K CB 2.435 34.911 32.500 -0.041 0.000 1.143 211 K HN 0.501 nan 8.250 nan 0.000 0.437 212 V N 2.641 122.514 119.914 -0.069 0.000 2.555 212 V HA 0.339 4.459 4.120 -0.000 0.000 0.302 212 V C -0.712 175.331 176.094 -0.084 0.000 1.038 212 V CA -0.848 61.409 62.300 -0.071 0.000 0.887 212 V CB 1.961 33.732 31.823 -0.087 0.000 0.991 212 V HN 0.669 nan 8.190 nan 0.000 0.434 213 D N 3.954 124.317 120.400 -0.062 0.000 2.278 213 D HA 0.489 5.129 4.640 -0.000 0.000 0.245 213 D C -0.513 175.763 176.300 -0.039 0.000 1.052 213 D CA -0.548 53.416 54.000 -0.059 0.000 0.834 213 D CB 2.076 42.857 40.800 -0.032 0.000 1.194 213 D HN 0.260 nan 8.370 nan 0.000 0.481 214 K N 1.820 122.193 120.400 -0.045 0.000 2.559 214 K HA 0.201 4.521 4.320 -0.000 0.000 0.249 214 K C -0.253 176.380 176.600 0.054 0.000 0.958 214 K CA -0.612 55.676 56.287 0.003 0.000 0.901 214 K CB 2.487 34.982 32.500 -0.009 0.000 1.124 214 K HN 0.289 nan 8.250 nan 0.000 0.437 215 K N 3.975 124.429 120.400 0.089 0.000 2.379 215 K HA 0.126 4.446 4.320 -0.000 0.000 0.284 215 K C 0.093 176.812 176.600 0.199 0.000 1.044 215 K CA -0.451 55.925 56.287 0.149 0.000 0.974 215 K CB 0.466 33.043 32.500 0.127 0.000 0.962 215 K HN 0.361 nan 8.250 nan 0.000 0.474 216 I N 5.212 125.953 120.570 0.285 0.000 2.421 216 I HA 0.056 4.226 4.170 -0.000 0.000 0.291 216 I C 0.448 176.844 176.117 0.464 0.000 1.089 216 I CA 0.348 61.847 61.300 0.331 0.000 1.354 216 I CB 0.326 38.485 38.000 0.265 0.000 1.413 216 I HN 0.631 nan 8.210 nan 0.000 0.513 217 E N 7.927 128.336 120.200 0.348 0.000 2.202 217 E HA 0.475 4.825 4.350 -0.000 0.000 0.272 217 E C -2.276 174.521 176.600 0.328 0.000 0.951 217 E CA -1.834 54.735 56.400 0.281 0.000 0.813 217 E CB 1.386 31.177 29.700 0.152 0.000 1.151 217 E HN 0.274 nan 8.360 nan 0.000 0.398 218 P HA 0.146 nan 4.420 nan 0.000 0.271 218 P C -0.339 177.040 177.300 0.132 0.000 1.216 218 P CA -0.105 63.114 63.100 0.197 0.000 0.776 218 P CB 0.584 32.256 31.700 -0.047 0.000 0.881 219 R N 1.249 121.833 120.500 0.140 0.000 2.543 219 R HA 0.405 4.745 4.340 -0.000 0.000 0.277 219 R C 1.216 177.551 176.300 0.058 0.000 1.074 219 R CA -0.117 56.037 56.100 0.091 0.000 1.076 219 R CB 0.235 30.586 30.300 0.085 0.000 0.993 219 R HN 0.594 nan 8.270 nan 0.000 0.459 220 G N 2.698 111.524 108.800 0.043 0.000 2.553 220 G HA2 0.294 4.254 3.960 -0.000 0.000 0.278 220 G HA3 0.294 4.254 3.960 -0.000 0.000 0.278 220 G C -1.668 173.246 174.900 0.024 0.000 1.349 220 G CA -0.855 44.262 45.100 0.027 0.000 1.037 220 G HN 0.414 nan 8.290 nan 0.000 0.508 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.109 63.100 0.014 0.000 0.800 221 P CB 0.000 31.706 31.700 0.010 0.000 0.726