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 2fg0_1_A DATA FIRST_RESID 13 DATA SEQUENCE KLGEYQCLAD LNLFDSPECT RLATQSASGR HLWVTSNHQN LAVEVYLCED DATA SEQUENCE DYPGWLSLSD FDSLQPATVP YQAATFSESE IKKLLAEVIA FTQKAXQQSN DATA SEQUENCE YYLWGGTVGP NYDCSGLXQA AFASVGIWLP RDAYQQEGFT QPITIAELVA DATA SEQUENCE GDLVFFGTSQ KATHVGLYLA DGYYIHSSGK DQGRDGIGID ILSEQGDAVS DATA SEQUENCE LSYYQQLRGA GRVFKSYEPQ RR 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.616 176.600 0.027 0.000 0.988 13 K CA 0.000 56.316 56.287 0.048 0.000 0.838 13 K CB 0.000 32.542 32.500 0.071 0.000 1.064 14 L N -0.859 120.385 121.223 0.035 0.000 2.787 14 L HA 0.605 4.944 4.340 -0.001 0.000 0.260 14 L C 0.080 176.788 176.870 -0.270 0.000 0.921 14 L CA 1.213 56.004 54.840 -0.081 0.000 0.984 14 L CB 1.417 43.463 42.059 -0.022 0.000 1.519 14 L HN 2.004 nan 8.230 nan 0.000 0.452 15 G N 3.253 111.553 108.800 -0.834 0.000 2.428 15 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.202 15 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.202 15 G C -1.033 173.143 174.900 -1.206 0.000 1.247 15 G CA -0.095 44.114 45.100 -1.484 0.000 1.020 15 G HN 0.936 nan 8.290 nan 0.000 0.529 16 E N -0.129 119.613 120.200 -0.763 0.000 2.200 16 E HA 0.626 4.975 4.350 -0.001 0.000 0.283 16 E C -1.031 175.255 176.600 -0.523 0.000 1.015 16 E CA -0.522 55.703 56.400 -0.292 0.000 0.819 16 E CB 0.555 30.304 29.700 0.081 0.000 1.081 16 E HN 0.427 nan 8.360 nan 0.000 0.397 17 Y N 1.253 121.410 120.300 -0.238 0.000 2.602 17 Y HA 0.220 4.771 4.550 0.001 0.000 0.342 17 Y C -0.217 175.488 175.900 -0.324 0.000 1.029 17 Y CA -0.877 57.061 58.100 -0.271 0.000 1.080 17 Y CB 1.804 40.084 38.460 -0.301 0.000 1.284 17 Y HN 0.445 nan 8.280 nan 0.000 0.485 18 Q N 0.397 120.081 119.800 -0.194 0.000 2.342 18 Q HA 0.613 4.953 4.340 -0.001 0.000 0.267 18 Q C -1.373 174.563 176.000 -0.107 0.000 1.038 18 Q CA -0.824 54.805 55.803 -0.290 0.000 0.832 18 Q CB 1.881 30.346 28.738 -0.454 0.000 1.323 18 Q HN 0.660 nan 8.270 nan 0.000 0.448 19 C N 3.041 122.297 119.300 -0.074 0.000 2.514 19 C HA 0.233 4.693 4.460 -0.001 0.000 0.392 19 C C 1.583 176.564 174.990 -0.016 0.000 1.294 19 C CA -0.398 58.601 59.018 -0.031 0.000 1.957 19 C CB -0.740 26.994 27.740 -0.010 0.000 2.541 19 C HN 0.875 nan 8.230 nan 0.000 0.569 20 L N 2.487 123.704 121.223 -0.010 0.000 2.567 20 L HA 0.288 4.628 4.340 -0.001 0.000 0.225 20 L C 1.052 177.928 176.870 0.010 0.000 1.119 20 L CA 0.369 55.209 54.840 0.001 0.000 0.871 20 L CB -0.367 41.692 42.059 -0.000 0.000 1.036 20 L HN 0.836 nan 8.230 nan 0.000 0.459 21 A N -1.371 121.455 122.820 0.010 0.000 2.609 21 A HA 0.468 4.787 4.320 -0.001 0.000 0.291 21 A C -1.500 176.092 177.584 0.014 0.000 1.096 21 A CA -0.756 51.289 52.037 0.014 0.000 0.684 21 A CB 0.905 19.915 19.000 0.016 0.000 1.282 21 A HN -0.074 nan 8.150 nan 0.000 0.412 22 D N 1.300 121.707 120.400 0.012 0.000 2.401 22 D HA 0.414 5.054 4.640 -0.001 0.000 0.254 22 D C -0.469 175.833 176.300 0.002 0.000 1.192 22 D CA 0.950 54.953 54.000 0.005 0.000 0.885 22 D CB 0.438 41.235 40.800 -0.006 0.000 1.147 22 D HN 0.386 nan 8.370 nan 0.000 0.478 23 L N 2.740 123.961 121.223 -0.004 0.000 2.346 23 L HA 0.316 4.655 4.340 -0.001 0.000 0.276 23 L C 0.308 177.155 176.870 -0.040 0.000 1.006 23 L CA -1.084 53.757 54.840 0.001 0.000 0.817 23 L CB 1.421 43.488 42.059 0.014 0.000 1.272 23 L HN 0.086 nan 8.230 nan 0.000 0.421 24 N N 2.785 121.453 118.700 -0.053 0.000 2.488 24 N HA 0.440 5.179 4.740 -0.001 0.000 0.274 24 N C -0.837 174.494 175.510 -0.299 0.000 1.111 24 N CA -0.281 52.632 53.050 -0.229 0.000 0.974 24 N CB 1.502 39.811 38.487 -0.298 0.000 1.089 24 N HN 0.270 nan 8.380 nan 0.000 0.465 25 L N 2.988 123.993 121.223 -0.363 0.000 2.322 25 L HA 0.532 4.871 4.340 -0.001 0.000 0.281 25 L C -0.525 176.132 176.870 -0.354 0.000 1.014 25 L CA -0.380 54.343 54.840 -0.194 0.000 0.815 25 L CB 0.782 42.846 42.059 0.008 0.000 1.247 25 L HN 0.363 nan 8.230 nan 0.000 0.421 26 F N 0.549 120.629 119.950 0.216 0.000 2.497 26 F HA 0.322 4.848 4.527 -0.000 0.000 0.331 26 F C 1.095 177.076 175.800 0.301 0.000 1.060 26 F CA -0.655 57.474 58.000 0.214 0.000 0.989 26 F CB 1.079 40.174 39.000 0.159 0.000 1.245 26 F HN 0.633 nan 8.300 nan 0.000 0.486 27 D N -1.206 119.448 120.400 0.424 0.000 2.340 27 D HA 0.064 4.703 4.640 -0.001 0.000 0.220 27 D C 0.036 176.523 176.300 0.312 0.000 1.039 27 D CA 0.344 54.560 54.000 0.361 0.000 0.866 27 D CB -0.091 40.856 40.800 0.246 0.000 0.913 27 D HN 0.342 nan 8.370 nan 0.000 0.523 28 S N -1.976 113.821 115.700 0.161 0.000 2.607 28 S HA 0.515 4.984 4.470 -0.001 0.000 0.273 28 S C -2.551 171.651 174.600 -0.663 0.000 1.148 28 S CA -1.170 56.850 58.200 -0.300 0.000 0.833 28 S CB 1.987 65.073 63.200 -0.190 0.000 1.130 28 S HN -0.287 nan 8.310 nan 0.000 0.470 29 P HA 0.013 nan 4.420 nan 0.000 0.223 29 P C 0.581 177.625 177.300 -0.427 0.000 1.144 29 P CA 1.130 63.668 63.100 -0.937 0.000 0.783 29 P CB -0.049 31.025 31.700 -1.043 0.000 0.771 30 E N -1.764 118.229 120.200 -0.344 0.000 2.427 30 E HA -0.001 4.348 4.350 -0.001 0.000 0.196 30 E C 0.488 176.910 176.600 -0.296 0.000 1.028 30 E CA 0.195 56.444 56.400 -0.253 0.000 0.864 30 E CB -1.043 28.543 29.700 -0.189 0.000 0.813 30 E HN 0.085 nan 8.360 nan 0.000 0.514 31 C N 0.916 120.006 119.300 -0.351 0.000 4.300 31 C HA -0.148 4.311 4.460 -0.001 0.000 0.304 31 C C 1.739 176.349 174.990 -0.634 0.000 1.367 31 C CA 0.945 59.476 59.018 -0.812 0.000 2.032 31 C CB -2.922 24.138 27.740 -1.133 0.000 1.285 31 C HN 0.648 nan 8.230 nan 0.000 0.737 32 T N -3.786 110.660 114.554 -0.180 0.000 3.014 32 T HA 0.216 4.565 4.350 -0.001 0.000 0.250 32 T C 0.469 175.251 174.700 0.137 0.000 1.060 32 T CA 0.280 62.359 62.100 -0.035 0.000 1.040 32 T CB 0.447 69.295 68.868 -0.033 0.000 0.971 32 T HN 0.690 nan 8.240 nan 0.000 0.497 33 R N 0.670 121.330 120.500 0.268 0.000 2.514 33 R HA 0.526 4.865 4.340 -0.001 0.000 0.296 33 R C -1.732 174.804 176.300 0.393 0.000 1.012 33 R CA -0.917 55.356 56.100 0.287 0.000 0.897 33 R CB 2.051 32.453 30.300 0.170 0.000 1.184 33 R HN 0.130 nan 8.270 nan 0.000 0.440 34 L N 2.580 123.966 121.223 0.271 0.000 2.410 34 L HA 0.204 4.544 4.340 -0.001 0.000 0.273 34 L C 0.752 177.661 176.870 0.066 0.000 1.152 34 L CA 0.762 55.615 54.840 0.022 0.000 0.855 34 L CB 1.296 43.349 42.059 -0.010 0.000 1.129 34 L HN 0.897 nan 8.230 nan 0.000 0.463 35 A N 3.103 125.934 122.820 0.017 0.000 1.909 35 A HA 0.322 4.641 4.320 -0.001 0.000 0.209 35 A C 0.944 178.496 177.584 -0.053 0.000 1.247 35 A CA 1.020 53.127 52.037 0.117 0.000 0.660 35 A CB 0.014 19.192 19.000 0.298 0.000 0.910 35 A HN 0.670 nan 8.150 nan 0.000 0.465 36 T N -1.650 112.812 114.554 -0.153 0.000 2.731 36 T HA 0.522 4.871 4.350 -0.001 0.000 0.300 36 T C -2.073 172.516 174.700 -0.185 0.000 1.283 36 T CA -0.564 61.386 62.100 -0.249 0.000 1.005 36 T CB 1.330 69.882 68.868 -0.527 0.000 1.420 36 T HN 0.350 nan 8.240 nan 0.000 0.503 37 Q N 0.949 120.661 119.800 -0.147 0.000 2.356 37 Q HA 0.590 4.929 4.340 -0.001 0.000 0.270 37 Q C -1.345 174.619 176.000 -0.060 0.000 1.058 37 Q CA -0.771 54.967 55.803 -0.109 0.000 0.802 37 Q CB 2.235 30.911 28.738 -0.103 0.000 1.303 37 Q HN 0.489 nan 8.270 nan 0.000 0.444 38 S N 1.333 117.010 115.700 -0.039 0.000 2.420 38 S HA 0.592 5.062 4.470 -0.001 0.000 0.313 38 S C -0.353 174.258 174.600 0.018 0.000 1.079 38 S CA -0.465 57.732 58.200 -0.004 0.000 1.104 38 S CB 0.400 63.593 63.200 -0.011 0.000 0.969 38 S HN 0.657 nan 8.310 nan 0.000 0.471 39 A N 4.363 127.215 122.820 0.054 0.000 2.498 39 A HA 0.398 4.718 4.320 -0.001 0.000 0.239 39 A C 0.772 178.392 177.584 0.061 0.000 1.068 39 A CA -0.120 51.956 52.037 0.064 0.000 0.766 39 A CB 0.017 19.080 19.000 0.104 0.000 1.003 39 A HN 0.978 nan 8.150 nan 0.000 0.497 40 S N 1.144 116.873 115.700 0.047 0.000 2.558 40 S HA 0.378 4.848 4.470 -0.001 0.000 0.293 40 S C 1.526 176.165 174.600 0.065 0.000 1.292 40 S CA 1.308 59.533 58.200 0.043 0.000 1.063 40 S CB -0.225 62.996 63.200 0.035 0.000 0.831 40 S HN 2.465 nan 8.310 nan 0.000 0.499 41 G N 4.714 113.549 108.800 0.058 0.000 2.234 41 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.235 41 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.235 41 G C 0.219 175.201 174.900 0.137 0.000 0.997 41 G CA 0.070 45.224 45.100 0.090 0.000 0.623 41 G HN 0.797 nan 8.290 nan 0.000 0.514 42 R N 0.754 121.324 120.500 0.116 0.000 2.738 42 R HA 0.416 4.756 4.340 -0.001 0.000 0.268 42 R C -0.017 176.326 176.300 0.072 0.000 1.062 42 R CA -0.157 56.015 56.100 0.121 0.000 1.158 42 R CB 0.245 30.577 30.300 0.052 0.000 1.046 42 R HN 0.480 nan 8.270 nan 0.000 0.493 43 H N 2.220 121.232 119.070 -0.097 0.000 2.467 43 H HA 0.294 4.850 4.556 0.000 0.000 0.331 43 H C -0.476 174.792 175.328 -0.100 0.000 1.120 43 H CA -0.697 55.309 56.048 -0.069 0.000 1.270 43 H CB 1.426 31.159 29.762 -0.048 0.000 1.466 43 H HN 0.203 nan 8.280 nan 0.000 0.504 44 L N 0.023 121.255 121.223 0.016 0.000 2.424 44 L HA 0.431 4.771 4.340 -0.001 0.000 0.258 44 L C -1.359 175.485 176.870 -0.043 0.000 0.995 44 L CA -1.149 53.665 54.840 -0.044 0.000 0.821 44 L CB 1.895 43.917 42.059 -0.062 0.000 1.383 44 L HN 0.592 nan 8.230 nan 0.000 0.410 45 W N 3.149 124.172 121.300 -0.461 0.000 2.391 45 W HA 0.712 5.373 4.660 0.001 0.000 0.311 45 W C -1.587 174.736 176.519 -0.327 0.000 1.087 45 W CA -0.725 56.328 57.345 -0.487 0.000 1.209 45 W CB 1.932 30.738 29.460 -1.090 0.000 1.273 45 W HN 0.441 nan 8.180 nan 0.000 0.482 46 V N 6.506 126.070 119.914 -0.584 0.000 2.370 46 V HA 0.145 4.265 4.120 -0.001 0.000 0.279 46 V C 0.930 176.842 176.094 -0.303 0.000 1.029 46 V CA -0.238 61.855 62.300 -0.345 0.000 0.870 46 V CB 1.202 32.807 31.823 -0.364 0.000 0.984 46 V HN 0.601 nan 8.190 nan 0.000 0.451 47 T N 1.438 115.991 114.554 -0.002 0.000 2.810 47 T HA 0.205 4.555 4.350 -0.001 0.000 0.277 47 T C 1.098 175.882 174.700 0.140 0.000 0.973 47 T CA 0.103 62.297 62.100 0.158 0.000 0.949 47 T CB 1.228 70.195 68.868 0.164 0.000 1.075 47 T HN 0.711 nan 8.240 nan 0.000 0.537 48 S N -0.736 115.074 115.700 0.184 0.000 2.605 48 S HA 0.112 4.581 4.470 -0.001 0.000 0.217 48 S C 0.603 175.367 174.600 0.273 0.000 0.958 48 S CA -0.529 57.803 58.200 0.219 0.000 0.919 48 S CB -0.744 62.547 63.200 0.152 0.000 0.780 48 S HN 0.715 nan 8.310 nan 0.000 0.507 49 N N 2.585 121.409 118.700 0.206 0.000 2.508 49 N HA 0.153 4.892 4.740 -0.001 0.000 0.253 49 N C -1.318 174.360 175.510 0.281 0.000 1.145 49 N CA -0.126 53.053 53.050 0.214 0.000 0.973 49 N CB -0.297 38.264 38.487 0.123 0.000 1.305 49 N HN 0.311 nan 8.380 nan 0.000 0.506 50 H N 1.634 120.807 119.070 0.172 0.000 2.502 50 H HA 0.454 5.008 4.556 -0.002 0.000 0.327 50 H C -0.279 175.173 175.328 0.207 0.000 1.099 50 H CA -0.022 56.137 56.048 0.185 0.000 1.323 50 H CB 0.918 30.727 29.762 0.078 0.000 1.450 50 H HN 0.409 nan 8.280 nan 0.000 0.502 51 Q N 2.288 122.262 119.800 0.290 0.000 2.320 51 Q HA 0.206 4.546 4.340 -0.001 0.000 0.272 51 Q C -0.209 175.775 176.000 -0.027 0.000 1.023 51 Q CA -0.843 55.018 55.803 0.096 0.000 0.855 51 Q CB 2.699 31.431 28.738 -0.010 0.000 1.367 51 Q HN 0.749 nan 8.270 nan 0.000 0.406 52 N N 0.763 119.433 118.700 -0.050 0.000 1.191 52 N HA -0.258 4.481 4.740 -0.001 0.000 0.120 52 N C -0.598 174.882 175.510 -0.050 0.000 0.826 52 N CA 1.595 54.598 53.050 -0.079 0.000 0.876 52 N CB -0.745 37.649 38.487 -0.155 0.000 1.050 52 N HN 0.628 nan 8.380 nan 0.000 0.603 53 L N 0.498 121.676 121.223 -0.076 0.000 3.108 53 L HA 0.653 4.992 4.340 -0.001 0.000 0.251 53 L C 0.305 177.125 176.870 -0.084 0.000 1.315 53 L CA 0.034 54.831 54.840 -0.071 0.000 1.048 53 L CB -0.171 41.841 42.059 -0.079 0.000 1.432 53 L HN 0.546 nan 8.230 nan 0.000 0.543 54 A N -0.165 122.630 122.820 -0.042 0.000 2.569 54 A HA 0.834 5.154 4.320 -0.001 0.000 0.290 54 A C -1.533 176.104 177.584 0.087 0.000 1.136 54 A CA -0.521 51.538 52.037 0.036 0.000 0.710 54 A CB 2.576 21.669 19.000 0.156 0.000 1.303 54 A HN -0.115 nan 8.150 nan 0.000 0.413 55 V N 0.023 119.986 119.914 0.083 0.000 2.841 55 V HA 0.532 4.651 4.120 -0.001 0.000 0.310 55 V C -0.335 175.645 176.094 -0.190 0.000 1.090 55 V CA -0.529 61.702 62.300 -0.115 0.000 0.930 55 V CB 1.689 33.237 31.823 -0.459 0.000 1.014 55 V HN 1.047 nan 8.190 nan 0.000 0.425 56 E N 4.000 123.804 120.200 -0.660 0.000 2.344 56 E HA 0.509 4.859 4.350 -0.001 0.000 0.270 56 E C -0.713 175.665 176.600 -0.371 0.000 1.021 56 E CA -0.158 55.636 56.400 -1.011 0.000 0.887 56 E CB 1.410 30.453 29.700 -1.094 0.000 0.997 56 E HN 0.802 nan 8.360 nan 0.000 0.429 57 V N 1.906 121.658 119.914 -0.270 0.000 3.160 57 V HA 0.720 4.840 4.120 -0.001 0.000 0.310 57 V C -1.413 174.704 176.094 0.040 0.000 1.181 57 V CA -0.933 61.318 62.300 -0.082 0.000 1.047 57 V CB 1.400 33.179 31.823 -0.072 0.000 1.068 57 V HN 0.694 nan 8.190 nan 0.000 0.441 58 Y N 0.025 120.360 120.300 0.060 0.000 2.524 58 Y HA 0.833 5.383 4.550 -0.000 0.000 0.347 58 Y C -1.173 174.762 175.900 0.059 0.000 1.005 58 Y CA -1.643 56.475 58.100 0.032 0.000 1.025 58 Y CB 1.512 39.965 38.460 -0.010 0.000 1.275 58 Y HN 0.716 nan 8.280 nan 0.000 0.460 59 L N 2.814 124.149 121.223 0.187 0.000 2.349 59 L HA 0.209 4.548 4.340 -0.001 0.000 0.275 59 L C 0.560 177.464 176.870 0.057 0.000 1.115 59 L CA -0.685 54.175 54.840 0.032 0.000 0.820 59 L CB 1.147 43.192 42.059 -0.024 0.000 1.135 59 L HN 1.003 nan 8.230 nan 0.000 0.445 60 C N 1.064 120.315 119.300 -0.082 0.000 2.435 60 C HA -0.086 4.373 4.460 -0.001 0.000 0.279 60 C C 2.258 177.053 174.990 -0.325 0.000 1.321 60 C CA 0.444 59.416 59.018 -0.076 0.000 1.752 60 C CB -0.782 26.892 27.740 -0.109 0.000 1.959 60 C HN 0.918 nan 8.230 nan 0.000 0.500 61 E N 1.313 121.053 120.200 -0.767 0.000 2.216 61 E HA -0.082 4.268 4.350 -0.001 0.000 0.192 61 E C 1.176 177.389 176.600 -0.644 0.000 0.988 61 E CA 1.281 57.019 56.400 -1.103 0.000 0.834 61 E CB -0.175 28.204 29.700 -2.202 0.000 0.772 61 E HN 0.801 nan 8.360 nan 0.000 0.479 62 D N -1.549 118.537 120.400 -0.523 0.000 2.527 62 D HA 0.028 4.668 4.640 -0.001 0.000 0.224 62 D C -0.319 175.763 176.300 -0.364 0.000 1.217 62 D CA -0.131 53.525 54.000 -0.573 0.000 0.819 62 D CB 0.062 40.598 40.800 -0.441 0.000 1.061 62 D HN -0.200 nan 8.370 nan 0.000 0.515 63 D N -0.286 120.067 120.400 -0.078 0.000 2.983 63 D HA -0.271 4.368 4.640 -0.001 0.000 0.225 63 D C -0.739 175.549 176.300 -0.019 0.000 1.174 63 D CA 0.590 54.581 54.000 -0.014 0.000 0.831 63 D CB -1.853 38.926 40.800 -0.036 0.000 1.104 63 D HN 0.472 nan 8.370 nan 0.000 0.421 64 Y N 1.257 121.515 120.300 -0.070 0.000 2.402 64 Y HA 0.307 4.856 4.550 -0.002 0.000 0.333 64 Y C -1.941 173.979 175.900 0.033 0.000 1.076 64 Y CA -1.195 56.876 58.100 -0.049 0.000 1.299 64 Y CB 0.956 39.374 38.460 -0.069 0.000 1.197 64 Y HN -0.075 nan 8.280 nan 0.000 0.517 65 P HA 0.591 nan 4.420 nan 0.000 0.287 65 P C -0.683 176.586 177.300 -0.052 0.000 1.270 65 P CA -0.198 62.830 63.100 -0.120 0.000 0.844 65 P CB 2.524 34.117 31.700 -0.177 0.000 1.068 66 G N 0.388 109.176 108.800 -0.021 0.000 2.427 66 G HA2 0.443 4.402 3.960 -0.001 0.000 0.306 66 G HA3 0.443 4.402 3.960 -0.001 0.000 0.306 66 G C -2.464 172.351 174.900 -0.141 0.000 1.280 66 G CA -0.716 44.428 45.100 0.072 0.000 0.837 66 G HN 0.363 nan 8.290 nan 0.000 0.482 67 W N -0.398 121.001 121.300 0.165 0.000 2.656 67 W HA 0.716 5.375 4.660 -0.002 0.000 0.327 67 W C -0.572 176.068 176.519 0.203 0.000 1.041 67 W CA -0.624 56.815 57.345 0.155 0.000 1.229 67 W CB 2.145 31.695 29.460 0.149 0.000 1.397 67 W HN 0.425 nan 8.180 nan 0.000 0.479 68 L N 3.178 124.587 121.223 0.311 0.000 2.322 68 L HA 0.559 4.898 4.340 -0.001 0.000 0.281 68 L C 0.400 177.389 176.870 0.199 0.000 1.014 68 L CA -0.261 54.730 54.840 0.251 0.000 0.815 68 L CB 1.588 43.742 42.059 0.157 0.000 1.247 68 L HN 0.328 nan 8.230 nan 0.000 0.421 69 S N 3.934 119.754 115.700 0.200 0.000 2.549 69 S HA 0.125 4.594 4.470 -0.001 0.000 0.286 69 S C 1.403 175.972 174.600 -0.052 0.000 1.314 69 S CA -0.184 58.052 58.200 0.061 0.000 1.062 69 S CB 0.264 63.505 63.200 0.068 0.000 0.865 69 S HN 0.729 nan 8.310 nan 0.000 0.498 70 L N 4.456 125.555 121.223 -0.207 0.000 2.191 70 L HA -0.100 4.240 4.340 -0.001 0.000 0.212 70 L C 2.746 179.477 176.870 -0.230 0.000 1.103 70 L CA 1.403 55.962 54.840 -0.470 0.000 0.769 70 L CB -0.616 41.170 42.059 -0.456 0.000 0.908 70 L HN 0.920 nan 8.230 nan 0.000 0.438 71 S N -1.637 114.012 115.700 -0.085 0.000 2.469 71 S HA -0.170 4.299 4.470 -0.001 0.000 0.238 71 S C 1.302 175.933 174.600 0.053 0.000 0.998 71 S CA 1.141 59.336 58.200 -0.009 0.000 0.957 71 S CB -0.278 62.921 63.200 -0.002 0.000 0.764 71 S HN 0.384 nan 8.310 nan 0.000 0.514 72 D N 0.065 120.518 120.400 0.090 0.000 2.328 72 D HA 0.242 4.882 4.640 -0.001 0.000 0.221 72 D C 0.694 177.117 176.300 0.205 0.000 1.072 72 D CA -0.072 54.004 54.000 0.128 0.000 0.850 72 D CB -0.268 40.607 40.800 0.126 0.000 0.922 72 D HN 0.298 nan 8.370 nan 0.000 0.516 73 F N 1.470 121.383 119.950 -0.062 0.000 2.269 73 F HA -0.120 4.407 4.527 -0.000 0.000 0.301 73 F C 1.780 177.529 175.800 -0.085 0.000 1.082 73 F CA 0.823 58.758 58.000 -0.107 0.000 1.360 73 F CB -0.217 38.725 39.000 -0.098 0.000 1.041 73 F HN -0.074 nan 8.300 nan 0.000 0.512 74 D N -1.209 119.265 120.400 0.124 0.000 2.348 74 D HA -0.064 4.576 4.640 -0.001 0.000 0.216 74 D C 1.787 178.098 176.300 0.019 0.000 0.970 74 D CA 0.710 54.741 54.000 0.052 0.000 0.889 74 D CB -0.135 40.697 40.800 0.053 0.000 0.912 74 D HN 0.059 nan 8.370 nan 0.000 0.524 75 S N -0.437 115.273 115.700 0.016 0.000 2.572 75 S HA 0.225 4.694 4.470 -0.001 0.000 0.228 75 S C 0.526 175.106 174.600 -0.033 0.000 0.963 75 S CA -0.233 57.967 58.200 0.001 0.000 0.939 75 S CB 0.511 63.721 63.200 0.017 0.000 0.804 75 S HN 0.147 nan 8.310 nan 0.000 0.480 76 L N 1.838 123.010 121.223 -0.085 0.000 2.313 76 L HA 0.525 4.865 4.340 -0.001 0.000 0.283 76 L C -0.151 176.714 176.870 -0.007 0.000 1.013 76 L CA -0.365 54.402 54.840 -0.122 0.000 0.816 76 L CB 1.629 43.423 42.059 -0.441 0.000 1.236 76 L HN 0.088 nan 8.230 nan 0.000 0.419 77 Q N 4.394 124.236 119.800 0.069 0.000 2.337 77 Q HA 0.457 4.797 4.340 -0.001 0.000 0.266 77 Q C -2.478 173.543 176.000 0.035 0.000 1.023 77 Q CA -1.943 53.898 55.803 0.063 0.000 0.829 77 Q CB 2.764 31.496 28.738 -0.011 0.000 1.306 77 Q HN 0.251 nan 8.270 nan 0.000 0.449 78 P HA -0.003 nan 4.420 nan 0.000 0.265 78 P C -1.355 175.752 177.300 -0.322 0.000 1.193 78 P CA 0.154 62.957 63.100 -0.496 0.000 0.765 78 P CB 0.610 32.099 31.700 -0.353 0.000 0.823 79 A N 2.796 125.396 122.820 -0.367 0.000 2.401 79 A HA 0.373 4.693 4.320 -0.001 0.000 0.259 79 A C 1.304 178.829 177.584 -0.100 0.000 1.103 79 A CA 0.214 52.144 52.037 -0.177 0.000 0.789 79 A CB -0.277 18.664 19.000 -0.098 0.000 1.035 79 A HN 0.627 nan 8.150 nan 0.000 0.491 80 T N -0.876 113.658 114.554 -0.033 0.000 3.014 80 T HA 0.273 4.622 4.350 -0.001 0.000 0.250 80 T C 0.137 174.851 174.700 0.023 0.000 1.060 80 T CA 0.418 62.508 62.100 -0.017 0.000 1.040 80 T CB -0.113 68.745 68.868 -0.016 0.000 0.971 80 T HN 0.355 nan 8.240 nan 0.000 0.497 81 V N 4.398 124.354 119.914 0.071 0.000 2.407 81 V HA 0.467 4.587 4.120 -0.001 0.000 0.291 81 V C -2.446 173.735 176.094 0.145 0.000 1.018 81 V CA -2.245 60.106 62.300 0.085 0.000 0.842 81 V CB 1.662 33.534 31.823 0.082 0.000 0.996 81 V HN 0.260 nan 8.190 nan 0.000 0.426 82 P HA 0.104 nan 4.420 nan 0.000 0.271 82 P C -0.797 176.510 177.300 0.013 0.000 1.218 82 P CA -0.295 62.875 63.100 0.117 0.000 0.780 82 P CB 0.688 32.438 31.700 0.083 0.000 0.901 83 Y N 2.685 122.875 120.300 -0.183 0.000 2.620 83 Y HA 0.044 4.593 4.550 -0.000 0.000 0.330 83 Y C 0.026 175.850 175.900 -0.127 0.000 1.186 83 Y CA 0.770 58.665 58.100 -0.341 0.000 1.467 83 Y CB 0.375 38.597 38.460 -0.395 0.000 1.262 83 Y HN 0.267 nan 8.280 nan 0.000 0.550 84 Q N 5.464 124.734 119.800 -0.883 0.000 2.292 84 Q HA 0.533 4.873 4.340 -0.001 0.000 0.270 84 Q C -0.846 174.642 176.000 -0.854 0.000 1.024 84 Q CA -0.776 54.634 55.803 -0.655 0.000 0.768 84 Q CB 1.939 30.488 28.738 -0.314 0.000 1.250 84 Q HN 0.876 nan 8.270 nan 0.000 0.447 85 A N 1.819 124.277 122.820 -0.605 0.000 2.440 85 A HA 0.619 4.938 4.320 -0.001 0.000 0.251 85 A C 0.166 177.693 177.584 -0.095 0.000 1.089 85 A CA 0.034 51.913 52.037 -0.264 0.000 0.779 85 A CB 0.318 19.334 19.000 0.027 0.000 1.022 85 A HN 0.748 nan 8.150 nan 0.000 0.492 86 A N 2.368 125.211 122.820 0.039 0.000 2.351 86 A HA 0.604 4.924 4.320 -0.001 0.000 0.257 86 A C 0.520 178.138 177.584 0.057 0.000 1.087 86 A CA -0.041 51.989 52.037 -0.011 0.000 0.798 86 A CB 0.077 19.044 19.000 -0.055 0.000 1.033 86 A HN 0.833 nan 8.150 nan 0.000 0.488 87 T N 1.708 116.209 114.554 -0.088 0.000 2.797 87 T HA 0.594 4.943 4.350 -0.001 0.000 0.279 87 T C -1.038 173.585 174.700 -0.128 0.000 0.991 87 T CA 0.203 62.307 62.100 0.006 0.000 0.979 87 T CB 0.255 69.113 68.868 -0.016 0.000 0.943 87 T HN 0.332 nan 8.240 nan 0.000 0.444 88 F N 2.004 121.981 119.950 0.044 0.000 2.507 88 F HA 0.472 4.999 4.527 -0.001 0.000 0.325 88 F C 1.037 176.862 175.800 0.041 0.000 1.116 88 F CA -0.992 57.035 58.000 0.045 0.000 0.930 88 F CB 1.591 40.626 39.000 0.058 0.000 1.146 88 F HN 0.575 nan 8.300 nan 0.000 0.447 89 S N 1.067 116.884 115.700 0.195 0.000 2.600 89 S HA 0.120 4.590 4.470 -0.001 0.000 0.265 89 S C 1.065 175.768 174.600 0.171 0.000 1.325 89 S CA -0.497 57.792 58.200 0.150 0.000 1.002 89 S CB 1.147 64.406 63.200 0.097 0.000 0.921 89 S HN 0.843 nan 8.310 nan 0.000 0.554 90 E N 0.654 120.940 120.200 0.144 0.000 2.153 90 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 90 E C 2.049 178.718 176.600 0.116 0.000 0.988 90 E CA 1.060 57.543 56.400 0.139 0.000 0.811 90 E CB -0.221 29.559 29.700 0.134 0.000 0.746 90 E HN 0.736 nan 8.360 nan 0.000 0.466 91 S N 0.422 116.182 115.700 0.101 0.000 2.353 91 S HA -0.234 4.236 4.470 -0.001 0.000 0.222 91 S C 1.736 176.397 174.600 0.102 0.000 1.035 91 S CA 1.694 59.945 58.200 0.085 0.000 1.025 91 S CB -0.186 63.054 63.200 0.067 0.000 0.902 91 S HN 0.310 nan 8.310 nan 0.000 0.440 92 E N 0.286 120.565 120.200 0.132 0.000 2.085 92 E HA -0.127 4.223 4.350 -0.001 0.000 0.194 92 E C 2.068 178.793 176.600 0.207 0.000 0.994 92 E CA 1.553 58.059 56.400 0.178 0.000 0.801 92 E CB -0.282 29.556 29.700 0.230 0.000 0.743 92 E HN 0.583 nan 8.360 nan 0.000 0.453 93 I N 0.907 121.594 120.570 0.194 0.000 2.179 93 I HA -0.281 3.889 4.170 -0.001 0.000 0.242 93 I C 2.454 178.629 176.117 0.097 0.000 1.088 93 I CA 1.036 62.406 61.300 0.117 0.000 1.357 93 I CB -0.151 37.904 38.000 0.091 0.000 1.051 93 I HN -0.015 nan 8.210 nan 0.000 0.409 94 K N 1.667 122.125 120.400 0.097 0.000 2.063 94 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 94 K C 1.907 178.542 176.600 0.060 0.000 1.048 94 K CA 1.650 57.983 56.287 0.077 0.000 0.928 94 K CB -0.124 32.419 32.500 0.071 0.000 0.713 94 K HN 0.159 nan 8.250 nan 0.000 0.442 95 K N -0.183 120.256 120.400 0.065 0.000 2.280 95 K HA -0.064 4.256 4.320 -0.001 0.000 0.202 95 K C 1.448 178.072 176.600 0.038 0.000 1.047 95 K CA 1.056 57.374 56.287 0.052 0.000 0.942 95 K CB 0.006 32.542 32.500 0.060 0.000 0.739 95 K HN 0.198 nan 8.250 nan 0.000 0.457 96 L N 0.355 121.600 121.223 0.037 0.000 2.616 96 L HA 0.087 4.426 4.340 -0.001 0.000 0.229 96 L C 1.603 178.438 176.870 -0.058 0.000 1.110 96 L CA -0.069 54.771 54.840 -0.000 0.000 0.884 96 L CB 0.038 42.102 42.059 0.008 0.000 1.115 96 L HN 0.087 nan 8.230 nan 0.000 0.481 97 L N 0.091 121.291 121.223 -0.038 0.000 2.191 97 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 97 L C 2.841 179.658 176.870 -0.088 0.000 1.103 97 L CA 1.040 55.832 54.840 -0.079 0.000 0.769 97 L CB -0.618 41.439 42.059 -0.003 0.000 0.908 97 L HN 0.300 nan 8.230 nan 0.000 0.438 98 A N -0.172 122.619 122.820 -0.048 0.000 1.902 98 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 98 A C 2.228 179.777 177.584 -0.057 0.000 1.181 98 A CA 1.381 53.393 52.037 -0.042 0.000 0.623 98 A CB -0.269 18.718 19.000 -0.022 0.000 0.818 98 A HN 0.351 nan 8.150 nan 0.000 0.443 99 E N -0.119 120.042 120.200 -0.064 0.000 2.150 99 E HA -0.092 4.258 4.350 -0.001 0.000 0.193 99 E C 2.177 178.720 176.600 -0.096 0.000 0.985 99 E CA 1.199 57.563 56.400 -0.060 0.000 0.814 99 E CB -0.434 29.236 29.700 -0.051 0.000 0.752 99 E HN 0.434 nan 8.360 nan 0.000 0.466 100 V N 1.717 121.506 119.914 -0.208 0.000 2.307 100 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 100 V C 2.434 178.404 176.094 -0.206 0.000 1.045 100 V CA 1.325 63.410 62.300 -0.359 0.000 1.024 100 V CB -0.434 30.931 31.823 -0.763 0.000 0.651 100 V HN 0.186 nan 8.190 nan 0.000 0.449 101 I N 0.588 121.066 120.570 -0.154 0.000 2.163 101 I HA -0.262 3.907 4.170 -0.001 0.000 0.243 101 I C 2.693 178.783 176.117 -0.045 0.000 1.085 101 I CA 1.576 62.827 61.300 -0.081 0.000 1.347 101 I CB -0.616 37.347 38.000 -0.062 0.000 1.044 101 I HN 0.300 nan 8.210 nan 0.000 0.408 102 A N 0.585 123.382 122.820 -0.039 0.000 1.940 102 A HA -0.276 4.044 4.320 -0.001 0.000 0.219 102 A C 2.237 179.807 177.584 -0.023 0.000 1.176 102 A CA 1.484 53.501 52.037 -0.033 0.000 0.631 102 A CB -1.025 17.958 19.000 -0.028 0.000 0.814 102 A HN 0.470 nan 8.150 nan 0.000 0.446 103 F N 1.979 121.848 119.950 -0.135 0.000 2.126 103 F HA -0.240 4.286 4.527 -0.002 0.000 0.299 103 F C 2.743 178.457 175.800 -0.144 0.000 1.096 103 F CA 2.548 60.465 58.000 -0.139 0.000 1.255 103 F CB -0.532 38.361 39.000 -0.178 0.000 0.997 103 F HN 0.358 nan 8.300 nan 0.000 0.479 104 T N -2.130 112.469 114.554 0.074 0.000 2.867 104 T HA -0.181 4.168 4.350 -0.001 0.000 0.268 104 T C 1.784 176.418 174.700 -0.110 0.000 1.057 104 T CA 1.430 63.516 62.100 -0.025 0.000 1.136 104 T CB -0.594 68.272 68.868 -0.003 0.000 0.874 104 T HN 0.466 nan 8.240 nan 0.000 0.466 105 Q N 0.924 120.666 119.800 -0.098 0.000 2.079 105 Q HA -0.022 4.318 4.340 -0.001 0.000 0.200 105 Q C 2.424 178.344 176.000 -0.133 0.000 0.974 105 Q CA 1.459 57.202 55.803 -0.101 0.000 0.840 105 Q CB -0.197 28.491 28.738 -0.083 0.000 0.898 105 Q HN 0.627 nan 8.270 nan 0.000 0.430 106 K N 0.692 120.985 120.400 -0.179 0.000 2.097 106 K HA -0.071 4.249 4.320 -0.001 0.000 0.206 106 K C 0.773 177.231 176.600 -0.237 0.000 1.049 106 K CA 0.767 56.930 56.287 -0.206 0.000 0.933 106 K CB -0.087 32.265 32.500 -0.246 0.000 0.717 106 K HN 0.148 nan 8.250 nan 0.000 0.442 110 Q N 0.902 120.661 119.800 -0.068 0.000 2.230 110 Q HA 0.491 4.831 4.340 -0.001 0.000 0.248 110 Q C -0.047 175.925 176.000 -0.047 0.000 0.915 110 Q CA -0.206 55.561 55.803 -0.060 0.000 0.900 110 Q CB 1.057 29.751 28.738 -0.073 0.000 1.229 110 Q HN -0.067 nan 8.270 nan 0.000 0.439 111 S N 2.322 118.000 115.700 -0.037 0.000 2.546 111 S HA 0.158 4.628 4.470 -0.001 0.000 0.290 111 S C 0.244 174.814 174.600 -0.049 0.000 1.290 111 S CA -0.031 58.157 58.200 -0.020 0.000 1.069 111 S CB -0.343 62.858 63.200 0.001 0.000 0.846 111 S HN 0.714 nan 8.310 nan 0.000 0.495 112 N N 0.607 119.285 118.700 -0.037 0.000 2.598 112 N HA 0.615 5.354 4.740 -0.001 0.000 0.263 112 N C -1.329 174.159 175.510 -0.038 0.000 1.254 112 N CA -1.038 51.934 53.050 -0.129 0.000 0.863 112 N CB 0.931 39.361 38.487 -0.095 0.000 1.586 112 N HN 0.487 nan 8.380 nan 0.000 0.491 113 Y N -2.231 118.056 120.300 -0.021 0.000 2.634 113 Y HA 0.592 5.141 4.550 -0.002 0.000 0.340 113 Y C -1.246 174.652 175.900 -0.003 0.000 1.058 113 Y CA -1.746 56.354 58.100 0.001 0.000 1.081 113 Y CB 0.669 39.131 38.460 0.002 0.000 1.295 113 Y HN 0.648 nan 8.280 nan 0.000 0.487 114 Y N 2.329 122.699 120.300 0.116 0.000 2.436 114 Y HA 0.483 5.033 4.550 -0.001 0.000 0.336 114 Y C -1.032 174.851 175.900 -0.029 0.000 1.049 114 Y CA -0.460 57.599 58.100 -0.067 0.000 1.294 114 Y CB 0.784 39.140 38.460 -0.173 0.000 1.179 114 Y HN 0.699 nan 8.280 nan 0.000 0.520 115 L N 7.601 128.545 121.223 -0.464 0.000 2.372 115 L HA 0.427 4.767 4.340 -0.001 0.000 0.274 115 L C -1.617 175.049 176.870 -0.340 0.000 0.988 115 L CA -0.761 53.951 54.840 -0.213 0.000 0.833 115 L CB 0.612 42.584 42.059 -0.146 0.000 1.236 115 L HN 0.674 nan 8.230 nan 0.000 0.410 116 W N 6.005 127.295 121.300 -0.017 0.000 2.322 116 W HA 0.412 5.070 4.660 -0.002 0.000 0.328 116 W C 1.517 178.024 176.519 -0.019 0.000 1.395 116 W CA 1.056 58.412 57.345 0.018 0.000 1.267 116 W CB 0.838 30.380 29.460 0.136 0.000 1.259 116 W HN 0.919 nan 8.180 nan 0.000 0.560 117 G N 2.285 111.240 108.800 0.259 0.000 2.179 117 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.260 117 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.260 117 G C 0.455 175.335 174.900 -0.034 0.000 0.977 117 G CA -0.307 44.842 45.100 0.081 0.000 0.641 117 G HN 1.012 nan 8.290 nan 0.000 0.533 118 G N -0.489 108.259 108.800 -0.085 0.000 2.354 118 G HA2 0.530 4.489 3.960 -0.001 0.000 0.266 118 G HA3 0.530 4.489 3.960 -0.001 0.000 0.266 118 G C 0.695 175.529 174.900 -0.109 0.000 1.242 118 G CA 1.097 46.092 45.100 -0.176 0.000 0.923 118 G HN 0.673 nan 8.290 nan 0.000 0.476 119 T N 0.814 115.297 114.554 -0.119 0.000 3.051 119 T HA -0.016 4.333 4.350 -0.001 0.000 0.254 119 T C 2.141 176.875 174.700 0.057 0.000 0.916 119 T CA 0.741 62.859 62.100 0.029 0.000 0.894 119 T CB 0.175 69.031 68.868 -0.019 0.000 1.251 119 T HN 0.631 nan 8.240 nan 0.000 0.517 120 V N -0.275 119.579 119.914 -0.099 0.000 3.471 120 V HA 0.681 4.800 4.120 -0.001 0.000 0.258 120 V C 1.021 177.035 176.094 -0.134 0.000 1.192 120 V CA 0.494 62.770 62.300 -0.041 0.000 1.116 120 V CB -0.748 31.049 31.823 -0.043 0.000 0.792 120 V HN 0.689 nan 8.190 nan 0.000 0.459 121 G N 1.453 109.930 108.800 -0.538 0.000 2.690 121 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.686 121 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.686 121 G C -1.380 173.299 174.900 -0.368 0.000 1.277 121 G CA -0.140 44.562 45.100 -0.664 0.000 0.799 121 G HN 0.344 nan 8.290 nan 0.000 0.613 122 P HA 0.086 nan 4.420 nan 0.000 0.245 122 P C 0.074 177.070 177.300 -0.508 0.000 1.206 122 P CA 0.368 63.270 63.100 -0.330 0.000 0.781 122 P CB 0.182 31.762 31.700 -0.200 0.000 0.994 123 N N 0.679 118.978 118.700 -0.670 0.000 2.437 123 N HA 0.213 4.953 4.740 -0.001 0.000 0.259 123 N C -0.709 174.387 175.510 -0.690 0.000 0.983 123 N CA -0.195 52.458 53.050 -0.663 0.000 0.937 123 N CB 0.647 38.623 38.487 -0.851 0.000 1.122 123 N HN 0.078 nan 8.380 nan 0.000 0.499 124 Y N -0.006 120.113 120.300 -0.302 0.000 2.549 124 Y HA 0.230 4.780 4.550 0.001 0.000 0.339 124 Y C 0.609 176.166 175.900 -0.572 0.000 1.053 124 Y CA -1.025 56.896 58.100 -0.299 0.000 1.105 124 Y CB 1.205 39.563 38.460 -0.170 0.000 1.258 124 Y HN 0.445 nan 8.280 nan 0.000 0.478 125 D N -1.017 119.150 120.400 -0.389 0.000 2.437 125 D HA 0.163 4.803 4.640 -0.001 0.000 0.259 125 D C 1.107 177.308 176.300 -0.166 0.000 1.118 125 D CA -0.682 52.857 54.000 -0.769 0.000 1.017 125 D CB 0.457 40.915 40.800 -0.571 0.000 1.120 125 D HN 0.662 nan 8.370 nan 0.000 0.541 126 C N -0.444 118.910 119.300 0.091 0.000 2.413 126 C HA -0.111 4.348 4.460 -0.001 0.000 0.277 126 C C 2.549 177.581 174.990 0.069 0.000 1.228 126 C CA 1.277 60.372 59.018 0.129 0.000 1.731 126 C CB -1.723 26.058 27.740 0.068 0.000 2.042 126 C HN 0.675 nan 8.230 nan 0.000 0.468 127 S N 1.422 117.198 115.700 0.126 0.000 2.428 127 S HA 0.141 4.611 4.470 -0.001 0.000 0.230 127 S C 2.001 176.637 174.600 0.061 0.000 1.014 127 S CA 1.196 59.459 58.200 0.105 0.000 0.957 127 S CB -1.152 62.140 63.200 0.153 0.000 0.784 127 S HN 0.821 nan 8.310 nan 0.000 0.499 128 G N 1.847 110.687 108.800 0.067 0.000 2.408 128 G HA2 0.043 4.002 3.960 -0.001 0.000 0.217 128 G HA3 0.043 4.002 3.960 -0.001 0.000 0.217 128 G C 0.621 175.566 174.900 0.076 0.000 1.150 128 G CA 0.622 45.774 45.100 0.087 0.000 0.776 128 G HN 0.477 nan 8.290 nan 0.000 0.542 132 A N 1.105 123.802 122.820 -0.205 0.000 1.933 132 A HA 0.069 4.388 4.320 -0.001 0.000 0.218 132 A C 2.025 179.027 177.584 -0.970 0.000 1.175 132 A CA 1.966 53.773 52.037 -0.384 0.000 0.628 132 A CB -0.612 18.348 19.000 -0.067 0.000 0.814 132 A HN 0.499 nan 8.150 nan 0.000 0.444 133 A N -1.232 121.062 122.820 -0.876 0.000 1.898 133 A HA 0.072 4.391 4.320 -0.001 0.000 0.216 133 A C 1.944 179.069 177.584 -0.766 0.000 1.181 133 A CA 1.353 52.760 52.037 -1.049 0.000 0.620 133 A CB -0.690 18.041 19.000 -0.449 0.000 0.819 133 A HN 0.449 nan 8.150 nan 0.000 0.442 134 F N 0.138 119.805 119.950 -0.471 0.000 2.186 134 F HA -0.019 4.507 4.527 -0.001 0.000 0.299 134 F C 2.707 178.178 175.800 -0.548 0.000 1.090 134 F CA 1.017 58.770 58.000 -0.412 0.000 1.307 134 F CB -0.211 38.605 39.000 -0.306 0.000 1.019 134 F HN 0.249 nan 8.300 nan 0.000 0.489 135 A N -0.397 122.092 122.820 -0.553 0.000 2.067 135 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 135 A C 2.258 179.508 177.584 -0.555 0.000 1.158 135 A CA 1.434 52.968 52.037 -0.839 0.000 0.661 135 A CB -1.048 17.244 19.000 -1.180 0.000 0.801 135 A HN 0.379 nan 8.150 nan 0.000 0.452 136 S N -0.003 115.374 115.700 -0.539 0.000 2.469 136 S HA -0.088 4.382 4.470 -0.001 0.000 0.238 136 S C 1.375 175.858 174.600 -0.195 0.000 0.998 136 S CA 1.376 59.370 58.200 -0.343 0.000 0.957 136 S CB -0.791 62.157 63.200 -0.420 0.000 0.764 136 S HN 1.106 nan 8.310 nan 0.000 0.514 137 V N -3.156 116.618 119.914 -0.234 0.000 3.578 137 V HA 0.719 4.839 4.120 -0.001 0.000 0.290 137 V C 1.348 177.415 176.094 -0.045 0.000 1.376 137 V CA 0.119 62.349 62.300 -0.116 0.000 1.083 137 V CB -0.720 31.028 31.823 -0.124 0.000 0.911 137 V HN 0.757 nan 8.190 nan 0.000 0.433 138 G N 1.019 109.734 108.800 -0.142 0.000 2.157 138 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.239 138 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.239 138 G C -0.134 174.695 174.900 -0.118 0.000 0.982 138 G CA 0.199 45.291 45.100 -0.014 0.000 0.650 138 G HN 0.594 nan 8.290 nan 0.000 0.527 139 I N 0.349 120.666 120.570 -0.422 0.000 2.315 139 I HA 0.433 4.603 4.170 -0.001 0.000 0.291 139 I C 0.127 176.014 176.117 -0.383 0.000 1.006 139 I CA -0.812 60.205 61.300 -0.472 0.000 1.265 139 I CB 0.649 38.392 38.000 -0.429 0.000 1.387 139 I HN 0.128 nan 8.210 nan 0.000 0.475 140 W N 7.317 128.618 121.300 0.003 0.000 2.361 140 W HA 0.556 5.215 4.660 -0.002 0.000 0.309 140 W C -0.539 175.895 176.519 -0.143 0.000 1.122 140 W CA -0.378 56.954 57.345 -0.021 0.000 1.208 140 W CB 0.913 30.417 29.460 0.074 0.000 1.246 140 W HN 0.190 nan 8.180 nan 0.000 0.490 141 L N 6.000 127.210 121.223 -0.022 0.000 2.334 141 L HA 0.559 4.899 4.340 -0.001 0.000 0.270 141 L C -1.805 174.838 176.870 -0.379 0.000 1.018 141 L CA -2.415 52.229 54.840 -0.327 0.000 0.811 141 L CB 1.186 43.097 42.059 -0.247 0.000 1.271 141 L HN 0.086 nan 8.230 nan 0.000 0.443 142 P HA 0.059 nan 4.420 nan 0.000 0.271 142 P C -0.178 176.973 177.300 -0.248 0.000 1.233 142 P CA -0.366 62.424 63.100 -0.517 0.000 0.789 142 P CB 0.820 32.226 31.700 -0.491 0.000 0.951 143 R N 0.460 120.865 120.500 -0.158 0.000 2.127 143 R HA 0.051 4.390 4.340 -0.001 0.000 0.217 143 R C 0.112 176.391 176.300 -0.034 0.000 1.074 143 R CA 1.381 57.422 56.100 -0.099 0.000 0.991 143 R CB -0.497 29.683 30.300 -0.200 0.000 0.895 143 R HN 0.420 nan 8.270 nan 0.000 0.450 144 D N -0.654 119.725 120.400 -0.034 0.000 2.229 144 D HA 0.244 4.883 4.640 -0.001 0.000 0.249 144 D C 0.478 176.779 176.300 0.001 0.000 1.027 144 D CA 0.409 54.427 54.000 0.029 0.000 0.923 144 D CB 1.731 42.571 40.800 0.066 0.000 1.174 144 D HN 0.165 nan 8.370 nan 0.000 0.443 145 A N 1.769 124.697 122.820 0.179 0.000 1.940 145 A HA -0.246 4.074 4.320 -0.001 0.000 0.219 145 A C 1.878 179.565 177.584 0.171 0.000 1.176 145 A CA 1.528 53.719 52.037 0.258 0.000 0.631 145 A CB -1.059 18.165 19.000 0.373 0.000 0.814 145 A HN 0.754 nan 8.150 nan 0.000 0.446 146 Y N -0.310 120.059 120.300 0.115 0.000 2.293 146 Y HA -0.097 4.452 4.550 -0.001 0.000 0.291 146 Y C 2.095 177.993 175.900 -0.002 0.000 1.137 146 Y CA 1.447 59.562 58.100 0.024 0.000 1.202 146 Y CB -0.753 37.732 38.460 0.041 0.000 0.990 146 Y HN 0.376 nan 8.280 nan 0.000 0.537 147 Q N 0.511 119.835 119.800 -0.794 0.000 2.123 147 Q HA -0.174 4.166 4.340 -0.001 0.000 0.199 147 Q C 2.268 178.179 176.000 -0.149 0.000 0.966 147 Q CA 1.692 57.195 55.803 -0.500 0.000 0.845 147 Q CB -0.215 28.202 28.738 -0.535 0.000 0.907 147 Q HN 0.677 nan 8.270 nan 0.000 0.439 148 Q N 0.661 120.413 119.800 -0.079 0.000 2.124 148 Q HA -0.208 4.132 4.340 -0.001 0.000 0.202 148 Q C 1.922 177.969 176.000 0.078 0.000 0.977 148 Q CA 1.183 57.053 55.803 0.112 0.000 0.850 148 Q CB -0.026 28.859 28.738 0.246 0.000 0.901 148 Q HN 0.388 nan 8.270 nan 0.000 0.429 149 E N -0.074 119.918 120.200 -0.347 0.000 2.072 149 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 149 E C 1.947 178.388 176.600 -0.264 0.000 0.985 149 E CA 1.082 56.974 56.400 -0.848 0.000 0.801 149 E CB -0.126 28.916 29.700 -1.096 0.000 0.750 149 E HN 0.427 nan 8.360 nan 0.000 0.452 150 G N -0.164 108.581 108.800 -0.092 0.000 2.484 150 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 150 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 150 G C 1.207 176.182 174.900 0.125 0.000 1.130 150 G CA 0.261 45.376 45.100 0.024 0.000 0.784 150 G HN 0.331 nan 8.290 nan 0.000 0.543 151 F N 2.568 122.511 119.950 -0.012 0.000 2.473 151 F HA 0.195 4.722 4.527 -0.000 0.000 0.294 151 F C 1.725 177.568 175.800 0.071 0.000 1.103 151 F CA 0.882 58.896 58.000 0.025 0.000 1.442 151 F CB -0.142 38.858 39.000 -0.000 0.000 1.097 151 F HN 0.052 nan 8.300 nan 0.000 0.547 152 T N -0.606 114.012 114.554 0.106 0.000 2.816 152 T HA 0.251 4.600 4.350 -0.001 0.000 0.282 152 T C -0.209 174.616 174.700 0.208 0.000 0.993 152 T CA -0.743 61.436 62.100 0.131 0.000 0.994 152 T CB 1.160 70.161 68.868 0.221 0.000 1.025 152 T HN 0.100 nan 8.240 nan 0.000 0.529 153 Q N 1.613 121.555 119.800 0.237 0.000 2.314 153 Q HA 0.369 4.708 4.340 -0.001 0.000 0.257 153 Q C -2.678 173.333 176.000 0.019 0.000 0.975 153 Q CA -2.270 53.538 55.803 0.007 0.000 0.933 153 Q CB 0.448 29.065 28.738 -0.202 0.000 1.195 153 Q HN 0.372 nan 8.270 nan 0.000 0.426 154 P HA 0.116 nan 4.420 nan 0.000 0.268 154 P C -0.804 176.487 177.300 -0.016 0.000 1.204 154 P CA 0.217 63.320 63.100 0.005 0.000 0.768 154 P CB 0.376 32.065 31.700 -0.019 0.000 0.842 155 I N -1.266 119.301 120.570 -0.005 0.000 3.145 155 I HA 0.660 4.829 4.170 -0.001 0.000 0.313 155 I C 0.062 176.158 176.117 -0.036 0.000 1.122 155 I CA -1.158 60.124 61.300 -0.029 0.000 0.987 155 I CB 2.161 40.138 38.000 -0.037 0.000 1.236 155 I HN 0.213 nan 8.210 nan 0.000 0.453 156 T N -0.283 114.244 114.554 -0.046 0.000 2.828 156 T HA 0.321 4.670 4.350 -0.001 0.000 0.290 156 T C 1.231 175.887 174.700 -0.075 0.000 1.019 156 T CA -0.658 61.413 62.100 -0.048 0.000 1.031 156 T CB 1.107 69.951 68.868 -0.039 0.000 1.001 156 T HN 0.499 nan 8.240 nan 0.000 0.531 157 I N 1.240 121.767 120.570 -0.072 0.000 2.286 157 I HA -0.122 4.048 4.170 -0.001 0.000 0.248 157 I C 2.940 178.993 176.117 -0.107 0.000 1.115 157 I CA 1.658 62.899 61.300 -0.099 0.000 1.392 157 I CB -2.087 35.883 38.000 -0.050 0.000 1.065 157 I HN 0.905 nan 8.210 nan 0.000 0.418 158 A N 0.299 123.082 122.820 -0.062 0.000 2.019 158 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 158 A C 2.122 179.666 177.584 -0.066 0.000 1.164 158 A CA 1.378 53.387 52.037 -0.047 0.000 0.644 158 A CB -0.569 18.418 19.000 -0.022 0.000 0.805 158 A HN 0.504 nan 8.150 nan 0.000 0.449 159 E N -0.627 119.523 120.200 -0.084 0.000 2.489 159 E HA 0.158 4.507 4.350 -0.001 0.000 0.193 159 E C -0.337 176.185 176.600 -0.130 0.000 1.057 159 E CA -0.461 55.891 56.400 -0.079 0.000 0.866 159 E CB -0.075 29.588 29.700 -0.062 0.000 0.916 159 E HN 0.557 nan 8.360 nan 0.000 0.500 160 L N 2.015 123.086 121.223 -0.252 0.000 2.540 160 L HA -0.005 4.335 4.340 -0.001 0.000 0.276 160 L C 0.180 176.858 176.870 -0.319 0.000 1.212 160 L CA -0.014 54.541 54.840 -0.475 0.000 0.893 160 L CB 0.260 41.681 42.059 -1.063 0.000 1.138 160 L HN -0.060 nan 8.230 nan 0.000 0.491 161 V N 1.122 120.972 119.914 -0.107 0.000 3.130 161 V HA 0.804 4.923 4.120 -0.001 0.000 0.310 161 V C 0.111 176.390 176.094 0.309 0.000 1.158 161 V CA -1.104 61.288 62.300 0.152 0.000 1.029 161 V CB 1.677 33.555 31.823 0.092 0.000 1.057 161 V HN 0.819 nan 8.190 nan 0.000 0.436 162 A N 1.290 124.291 122.820 0.301 0.000 2.580 162 A HA 0.486 4.806 4.320 -0.001 0.000 0.244 162 A C 1.578 179.265 177.584 0.172 0.000 1.045 162 A CA 1.058 53.229 52.037 0.222 0.000 0.761 162 A CB -0.972 18.094 19.000 0.110 0.000 0.962 162 A HN 2.929 nan 8.150 nan 0.000 0.512 163 G N 2.218 111.124 108.800 0.176 0.000 2.194 163 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.236 163 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.236 163 G C -0.049 174.992 174.900 0.236 0.000 0.987 163 G CA 0.272 45.472 45.100 0.166 0.000 0.635 163 G HN 0.824 nan 8.290 nan 0.000 0.520 164 D N 0.342 120.856 120.400 0.190 0.000 2.344 164 D HA 0.531 5.171 4.640 -0.001 0.000 0.244 164 D C 1.060 177.408 176.300 0.079 0.000 1.134 164 D CA -0.008 54.061 54.000 0.115 0.000 0.930 164 D CB 0.852 41.663 40.800 0.018 0.000 1.175 164 D HN 0.287 nan 8.370 nan 0.000 0.437 165 L N 0.681 121.876 121.223 -0.047 0.000 2.325 165 L HA 0.419 4.758 4.340 -0.001 0.000 0.279 165 L C -0.284 176.278 176.870 -0.514 0.000 1.054 165 L CA -0.941 53.728 54.840 -0.286 0.000 0.804 165 L CB 1.490 43.281 42.059 -0.447 0.000 1.200 165 L HN -0.039 nan 8.230 nan 0.000 0.436 166 V N 2.575 122.135 119.914 -0.591 0.000 2.495 166 V HA 0.449 4.568 4.120 -0.001 0.000 0.298 166 V C -0.542 175.030 176.094 -0.869 0.000 1.031 166 V CA -0.475 61.439 62.300 -0.644 0.000 0.871 166 V CB 1.533 33.038 31.823 -0.529 0.000 0.988 166 V HN 0.358 nan 8.190 nan 0.000 0.432 167 F N 4.191 123.886 119.950 -0.425 0.000 2.480 167 F HA 0.812 5.339 4.527 -0.001 0.000 0.329 167 F C -0.342 175.193 175.800 -0.441 0.000 1.091 167 F CA -0.786 57.075 58.000 -0.232 0.000 0.972 167 F CB 1.656 40.618 39.000 -0.062 0.000 1.150 167 F HN 0.286 nan 8.300 nan 0.000 0.467 168 F N 0.257 120.407 119.950 0.333 0.000 2.588 168 F HA 0.858 5.384 4.527 -0.001 0.000 0.314 168 F C 0.463 176.433 175.800 0.283 0.000 1.069 168 F CA -0.834 57.337 58.000 0.286 0.000 0.931 168 F CB 2.049 41.274 39.000 0.375 0.000 1.260 168 F HN 0.674 nan 8.300 nan 0.000 0.465 169 G N 0.273 109.301 108.800 0.379 0.000 2.564 169 G HA2 0.337 4.296 3.960 -0.001 0.000 0.139 169 G HA3 0.337 4.296 3.960 -0.001 0.000 0.139 169 G C -0.998 174.002 174.900 0.166 0.000 1.147 169 G CA -0.370 44.891 45.100 0.269 0.000 1.031 169 G HN 0.622 nan 8.290 nan 0.000 0.482 170 T N 0.383 115.010 114.554 0.122 0.000 2.814 170 T HA 0.464 4.813 4.350 -0.001 0.000 0.284 170 T C 2.012 176.746 174.700 0.057 0.000 0.998 170 T CA 0.708 62.852 62.100 0.074 0.000 0.935 170 T CB 1.178 70.080 68.868 0.055 0.000 1.167 170 T HN 1.378 nan 8.240 nan 0.000 0.545 171 S N -0.708 115.012 115.700 0.034 0.000 2.481 171 S HA -0.102 4.368 4.470 -0.001 0.000 0.231 171 S C 1.772 176.383 174.600 0.019 0.000 0.996 171 S CA 0.605 58.818 58.200 0.022 0.000 0.942 171 S CB -0.341 62.865 63.200 0.011 0.000 0.768 171 S HN 0.485 nan 8.310 nan 0.000 0.520 172 Q N 1.994 121.807 119.800 0.021 0.000 1.969 172 Q HA 0.225 4.564 4.340 -0.001 0.000 0.198 172 Q C 0.697 176.707 176.000 0.016 0.000 0.978 172 Q CA 1.384 57.193 55.803 0.010 0.000 0.830 172 Q CB 0.039 28.778 28.738 0.001 0.000 0.896 172 Q HN 0.883 nan 8.270 nan 0.000 0.431 173 K N -2.150 118.272 120.400 0.037 0.000 2.533 173 K HA 0.749 5.069 4.320 -0.001 0.000 0.272 173 K C -1.547 175.124 176.600 0.118 0.000 0.985 173 K CA -0.842 55.479 56.287 0.057 0.000 0.876 173 K CB 1.453 33.963 32.500 0.017 0.000 1.452 173 K HN -0.009 nan 8.250 nan 0.000 0.439 174 A N 0.742 123.653 122.820 0.152 0.000 2.409 174 A HA 0.328 4.648 4.320 -0.001 0.000 0.262 174 A C 0.629 178.400 177.584 0.311 0.000 1.113 174 A CA 0.147 52.331 52.037 0.244 0.000 0.790 174 A CB -0.089 19.038 19.000 0.212 0.000 1.046 174 A HN 0.843 nan 8.150 nan 0.000 0.496 175 T N -0.945 113.830 114.554 0.368 0.000 3.043 175 T HA 0.335 4.684 4.350 -0.001 0.000 0.272 175 T C 0.102 175.132 174.700 0.549 0.000 0.990 175 T CA 0.376 62.716 62.100 0.401 0.000 0.897 175 T CB -0.361 68.701 68.868 0.322 0.000 1.111 175 T HN 0.830 nan 8.240 nan 0.000 0.529 176 H N -0.326 119.031 119.070 0.478 0.000 3.012 176 H HA 0.752 5.307 4.556 -0.001 0.000 0.367 176 H C -1.903 173.776 175.328 0.586 0.000 1.211 176 H CA -0.650 55.702 56.048 0.507 0.000 1.139 176 H CB 2.320 32.368 29.762 0.477 0.000 1.838 176 H HN 0.154 nan 8.280 nan 0.000 0.550 177 V N 3.295 123.150 119.914 -0.098 0.000 3.012 177 V HA 0.894 5.013 4.120 -0.001 0.000 0.307 177 V C -0.801 175.228 176.094 -0.108 0.000 1.166 177 V CA 0.382 62.677 62.300 -0.008 0.000 0.974 177 V CB 1.923 33.772 31.823 0.043 0.000 1.040 177 V HN 1.056 nan 8.190 nan 0.000 0.428 178 G N 3.353 112.160 108.800 0.011 0.000 2.725 178 G HA2 0.653 4.612 3.960 -0.001 0.000 0.288 178 G HA3 0.653 4.612 3.960 -0.001 0.000 0.288 178 G C -2.200 172.749 174.900 0.082 0.000 1.399 178 G CA -0.822 44.363 45.100 0.142 0.000 0.859 178 G HN 0.992 nan 8.290 nan 0.000 0.479 179 L N 0.640 121.974 121.223 0.184 0.000 2.305 179 L HA 0.600 4.940 4.340 -0.001 0.000 0.284 179 L C -0.749 176.262 176.870 0.235 0.000 1.013 179 L CA -1.051 53.890 54.840 0.168 0.000 0.819 179 L CB 1.066 43.203 42.059 0.129 0.000 1.227 179 L HN 0.551 nan 8.230 nan 0.000 0.417 180 Y N 4.584 124.940 120.300 0.094 0.000 2.497 180 Y HA 0.204 4.754 4.550 -0.001 0.000 0.334 180 Y C 0.311 176.277 175.900 0.111 0.000 1.199 180 Y CA 0.397 58.569 58.100 0.120 0.000 1.425 180 Y CB 0.780 39.276 38.460 0.060 0.000 1.291 180 Y HN 0.718 nan 8.280 nan 0.000 0.562 181 L N 3.480 124.448 121.223 -0.425 0.000 3.076 181 L HA 0.668 5.007 4.340 -0.001 0.000 0.173 181 L C -0.065 176.579 176.870 -0.377 0.000 1.343 181 L CA -0.047 54.630 54.840 -0.270 0.000 0.894 181 L CB -0.337 41.624 42.059 -0.164 0.000 1.372 181 L HN 0.616 nan 8.230 nan 0.000 0.565 182 A N -0.990 121.547 122.820 -0.471 0.000 2.577 182 A HA 0.472 4.792 4.320 -0.001 0.000 0.297 182 A C -1.393 176.170 177.584 -0.035 0.000 1.060 182 A CA -0.482 51.449 52.037 -0.177 0.000 0.697 182 A CB 1.059 20.047 19.000 -0.019 0.000 1.281 182 A HN 0.407 nan 8.150 nan 0.000 0.402 183 D N 0.662 121.142 120.400 0.134 0.000 2.708 183 D HA -0.124 4.515 4.640 -0.001 0.000 0.236 183 D C 1.241 177.591 176.300 0.084 0.000 1.146 183 D CA 3.204 57.302 54.000 0.163 0.000 0.662 183 D CB -1.184 39.713 40.800 0.161 0.000 1.059 183 D HN 2.278 nan 8.370 nan 0.000 0.428 184 G N -1.817 107.066 108.800 0.138 0.000 2.241 184 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.244 184 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.244 184 G C 0.191 175.050 174.900 -0.068 0.000 0.998 184 G CA 0.142 45.277 45.100 0.058 0.000 0.621 184 G HN 0.427 nan 8.290 nan 0.000 0.519 185 Y N 0.678 120.902 120.300 -0.126 0.000 2.309 185 Y HA 0.590 5.139 4.550 -0.001 0.000 0.327 185 Y C 0.615 176.416 175.900 -0.166 0.000 1.172 185 Y CA 0.110 58.118 58.100 -0.153 0.000 1.280 185 Y CB 0.714 39.059 38.460 -0.191 0.000 1.234 185 Y HN 0.485 nan 8.280 nan 0.000 0.512 186 Y N 0.647 120.950 120.300 0.004 0.000 2.597 186 Y HA 0.714 5.263 4.550 -0.001 0.000 0.340 186 Y C -1.749 174.171 175.900 0.032 0.000 1.097 186 Y CA -2.018 56.074 58.100 -0.013 0.000 1.037 186 Y CB 1.087 39.584 38.460 0.062 0.000 1.305 186 Y HN 0.540 nan 8.280 nan 0.000 0.463 187 I N 3.117 123.765 120.570 0.130 0.000 2.493 187 I HA 0.650 4.820 4.170 -0.001 0.000 0.298 187 I C -1.201 175.086 176.117 0.283 0.000 0.998 187 I CA -0.629 60.739 61.300 0.113 0.000 1.137 187 I CB 1.466 39.493 38.000 0.045 0.000 1.310 187 I HN 1.061 nan 8.210 nan 0.000 0.445 188 H N 2.214 121.303 119.070 0.032 0.000 3.042 188 H HA 0.404 4.960 4.556 -0.001 0.000 0.346 188 H C -1.728 173.625 175.328 0.041 0.000 1.294 188 H CA -1.086 55.001 56.048 0.064 0.000 1.141 188 H CB 1.290 31.146 29.762 0.157 0.000 1.872 188 H HN 0.385 nan 8.280 nan 0.000 0.541 189 S N 1.497 117.219 115.700 0.036 0.000 2.457 189 S HA 0.469 4.938 4.470 -0.001 0.000 0.289 189 S C -0.530 174.160 174.600 0.149 0.000 1.163 189 S CA -0.195 58.031 58.200 0.043 0.000 1.078 189 S CB 0.175 63.445 63.200 0.117 0.000 0.987 189 S HN 0.761 nan 8.310 nan 0.000 0.482 190 S N 3.455 119.098 115.700 -0.095 0.000 2.568 190 S HA 0.824 5.294 4.470 -0.001 0.000 0.293 190 S C 0.340 174.616 174.600 -0.541 0.000 1.089 190 S CA -0.727 57.280 58.200 -0.322 0.000 0.945 190 S CB 1.222 64.087 63.200 -0.558 0.000 1.077 190 S HN 0.826 nan 8.310 nan 0.000 0.485 191 G N 0.547 108.779 108.800 -0.946 0.000 2.651 191 G HA2 0.268 4.227 3.960 -0.001 0.000 0.260 191 G HA3 0.268 4.227 3.960 -0.001 0.000 0.260 191 G C 0.423 175.154 174.900 -0.281 0.000 1.216 191 G CA -0.620 43.953 45.100 -0.878 0.000 0.913 191 G HN 0.880 nan 8.290 nan 0.000 0.535 192 K N -0.977 119.335 120.400 -0.146 0.000 2.155 192 K HA -0.075 4.245 4.320 -0.001 0.000 0.203 192 K C 1.660 178.242 176.600 -0.030 0.000 1.052 192 K CA 1.345 57.607 56.287 -0.042 0.000 0.948 192 K CB 0.020 32.522 32.500 0.005 0.000 0.728 192 K HN 0.461 nan 8.250 nan 0.000 0.448 193 D N 0.064 120.447 120.400 -0.028 0.000 2.085 193 D HA -0.160 4.479 4.640 -0.001 0.000 0.199 193 D C 1.757 178.038 176.300 -0.031 0.000 0.981 193 D CA 1.207 55.200 54.000 -0.012 0.000 0.834 193 D CB 0.110 40.916 40.800 0.010 0.000 0.992 193 D HN 0.275 nan 8.370 nan 0.000 0.457 194 Q N -0.618 119.149 119.800 -0.055 0.000 2.392 194 Q HA 0.172 4.511 4.340 -0.001 0.000 0.219 194 Q C 0.939 176.942 176.000 0.004 0.000 0.895 194 Q CA 0.254 56.003 55.803 -0.090 0.000 0.929 194 Q CB 0.657 29.256 28.738 -0.232 0.000 1.077 194 Q HN 0.185 nan 8.270 nan 0.000 0.532 195 G N -0.226 108.603 108.800 0.050 0.000 3.099 195 G HA2 0.258 4.218 3.960 -0.001 0.000 0.151 195 G HA3 0.258 4.218 3.960 -0.001 0.000 0.151 195 G C 0.171 175.073 174.900 0.003 0.000 1.265 195 G CA -0.485 44.683 45.100 0.113 0.000 0.981 195 G HN 0.095 nan 8.290 nan 0.000 0.601 196 R N -0.345 120.118 120.500 -0.061 0.000 2.397 196 R HA 0.191 4.531 4.340 -0.001 0.000 0.241 196 R C -0.224 176.058 176.300 -0.031 0.000 0.914 196 R CA 0.230 56.301 56.100 -0.048 0.000 1.071 196 R CB 0.445 30.696 30.300 -0.081 0.000 1.116 196 R HN 0.481 nan 8.270 nan 0.000 0.524 197 D N 0.665 121.043 120.400 -0.036 0.000 2.737 197 D HA -0.153 4.486 4.640 -0.001 0.000 0.238 197 D C -0.064 176.291 176.300 0.091 0.000 1.157 197 D CA 1.590 55.613 54.000 0.038 0.000 0.694 197 D CB -1.032 39.799 40.800 0.051 0.000 1.021 197 D HN 0.599 nan 8.370 nan 0.000 0.420 198 G N -1.119 107.729 108.800 0.080 0.000 2.325 198 G HA2 0.104 4.063 3.960 -0.001 0.000 0.285 198 G HA3 0.104 4.063 3.960 -0.001 0.000 0.285 198 G C -0.477 174.414 174.900 -0.015 0.000 1.303 198 G CA -0.467 44.672 45.100 0.066 0.000 0.970 198 G HN 0.377 nan 8.290 nan 0.000 0.490 199 I N 1.581 122.141 120.570 -0.018 0.000 2.441 199 I HA 0.575 4.744 4.170 -0.001 0.000 0.287 199 I C 1.089 177.163 176.117 -0.072 0.000 1.049 199 I CA 0.739 62.009 61.300 -0.050 0.000 1.381 199 I CB 1.029 39.012 38.000 -0.029 0.000 1.409 199 I HN 1.044 nan 8.210 nan 0.000 0.523 200 G N 6.113 114.858 108.800 -0.091 0.000 2.600 200 G HA2 0.643 4.603 3.960 -0.001 0.000 0.293 200 G HA3 0.643 4.603 3.960 -0.001 0.000 0.293 200 G C -1.493 173.406 174.900 -0.001 0.000 1.408 200 G CA -0.630 44.434 45.100 -0.061 0.000 0.782 200 G HN 0.407 nan 8.290 nan 0.000 0.482 201 I N 1.064 121.616 120.570 -0.030 0.000 2.433 201 I HA 0.407 4.577 4.170 -0.001 0.000 0.292 201 I C -0.905 175.135 176.117 -0.129 0.000 1.001 201 I CA -0.618 60.634 61.300 -0.081 0.000 1.119 201 I CB 2.039 40.000 38.000 -0.064 0.000 1.289 201 I HN 0.316 nan 8.210 nan 0.000 0.438 202 D N 5.642 125.779 120.400 -0.439 0.000 2.566 202 D HA 0.578 5.217 4.640 -0.001 0.000 0.254 202 D C -1.067 174.939 176.300 -0.489 0.000 1.090 202 D CA -0.398 53.330 54.000 -0.453 0.000 1.034 202 D CB 3.352 43.859 40.800 -0.487 0.000 1.434 202 D HN 0.295 nan 8.370 nan 0.000 0.509 203 I N 0.793 121.224 120.570 -0.232 0.000 2.647 203 I HA 0.256 4.425 4.170 -0.001 0.000 0.295 203 I C -0.864 175.245 176.117 -0.012 0.000 1.078 203 I CA -0.763 60.382 61.300 -0.259 0.000 1.048 203 I CB 1.736 39.369 38.000 -0.611 0.000 1.239 203 I HN 0.201 nan 8.210 nan 0.000 0.421 204 L N 6.697 127.931 121.223 0.018 0.000 2.423 204 L HA 0.319 4.659 4.340 -0.001 0.000 0.249 204 L C -0.127 176.284 176.870 -0.765 0.000 1.276 204 L CA 0.191 54.960 54.840 -0.118 0.000 1.199 204 L CB -0.241 41.913 42.059 0.159 0.000 1.407 204 L HN 0.504 nan 8.230 nan 0.000 0.410 205 S N 0.102 115.199 115.700 -1.005 0.000 2.537 205 S HA 0.221 4.691 4.470 -0.001 0.000 0.271 205 S C 0.464 174.763 174.600 -0.501 0.000 1.148 205 S CA -0.660 57.071 58.200 -0.783 0.000 0.868 205 S CB 1.571 64.553 63.200 -0.364 0.000 1.115 205 S HN 0.567 nan 8.310 nan 0.000 0.461 206 E N 1.204 121.283 120.200 -0.201 0.000 2.418 206 E HA -0.057 4.293 4.350 -0.001 0.000 0.197 206 E C 0.728 177.328 176.600 -0.000 0.000 1.026 206 E CA 0.464 56.889 56.400 0.040 0.000 0.862 206 E CB 0.112 29.895 29.700 0.138 0.000 0.799 206 E HN 0.464 nan 8.360 nan 0.000 0.518 207 Q N -0.074 119.695 119.800 -0.051 0.000 2.444 207 Q HA 0.070 4.410 4.340 -0.001 0.000 0.206 207 Q C 0.838 176.817 176.000 -0.035 0.000 0.948 207 Q CA 0.227 56.010 55.803 -0.033 0.000 0.946 207 Q CB -0.068 28.646 28.738 -0.040 0.000 1.027 207 Q HN 0.122 nan 8.270 nan 0.000 0.513 208 G N 1.637 110.407 108.800 -0.049 0.000 2.616 208 G HA2 0.230 4.189 3.960 -0.001 0.000 0.268 208 G HA3 0.230 4.189 3.960 -0.001 0.000 0.268 208 G C -0.095 174.812 174.900 0.012 0.000 1.213 208 G CA -0.332 44.750 45.100 -0.029 0.000 0.926 208 G HN 0.235 nan 8.290 nan 0.000 0.523 209 D N -0.978 119.436 120.400 0.024 0.000 2.346 209 D HA 0.295 4.935 4.640 -0.001 0.000 0.249 209 D C 1.588 177.918 176.300 0.050 0.000 1.308 209 D CA 0.240 54.261 54.000 0.034 0.000 0.987 209 D CB 0.269 41.089 40.800 0.034 0.000 1.114 209 D HN 0.403 nan 8.370 nan 0.000 0.529 210 A N -0.260 122.588 122.820 0.046 0.000 1.902 210 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 210 A C 2.399 180.022 177.584 0.066 0.000 1.181 210 A CA 1.902 53.967 52.037 0.046 0.000 0.623 210 A CB -1.009 18.009 19.000 0.030 0.000 0.818 210 A HN 0.390 nan 8.150 nan 0.000 0.443 211 V N -0.366 119.600 119.914 0.087 0.000 2.261 211 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 211 V C 2.823 179.065 176.094 0.247 0.000 1.047 211 V CA 2.364 64.758 62.300 0.157 0.000 1.015 211 V CB -0.876 31.041 31.823 0.157 0.000 0.642 211 V HN 0.565 nan 8.190 nan 0.000 0.446 212 S N -0.122 115.688 115.700 0.182 0.000 2.353 212 S HA -0.169 4.301 4.470 -0.001 0.000 0.222 212 S C 1.926 176.671 174.600 0.242 0.000 1.035 212 S CA 1.709 60.029 58.200 0.201 0.000 1.025 212 S CB -0.437 62.811 63.200 0.080 0.000 0.902 212 S HN 0.432 nan 8.310 nan 0.000 0.440 213 L N 1.020 122.343 121.223 0.167 0.000 1.990 213 L HA -0.205 4.135 4.340 -0.001 0.000 0.213 213 L C 2.653 179.636 176.870 0.188 0.000 1.072 213 L CA 1.308 56.260 54.840 0.186 0.000 0.755 213 L CB -0.802 41.325 42.059 0.113 0.000 0.889 213 L HN 0.275 nan 8.230 nan 0.000 0.432 214 S N -1.189 114.564 115.700 0.088 0.000 2.359 214 S HA -0.244 4.226 4.470 -0.001 0.000 0.222 214 S C 1.864 176.409 174.600 -0.092 0.000 1.038 214 S CA 1.669 59.837 58.200 -0.053 0.000 1.051 214 S CB -0.520 62.566 63.200 -0.190 0.000 0.944 214 S HN 0.307 nan 8.310 nan 0.000 0.433 215 Y N -0.155 120.182 120.300 0.062 0.000 2.207 215 Y HA -0.169 4.381 4.550 -0.001 0.000 0.287 215 Y C 2.336 178.408 175.900 0.287 0.000 1.156 215 Y CA 1.390 59.492 58.100 0.004 0.000 1.182 215 Y CB -0.667 37.653 38.460 -0.233 0.000 0.979 215 Y HN 0.331 nan 8.280 nan 0.000 0.521 216 Y N 1.203 121.694 120.300 0.318 0.000 2.224 216 Y HA -0.270 4.279 4.550 -0.001 0.000 0.289 216 Y C 2.038 178.065 175.900 0.212 0.000 1.146 216 Y CA 1.607 59.887 58.100 0.300 0.000 1.182 216 Y CB -0.607 37.978 38.460 0.207 0.000 0.983 216 Y HN 0.213 nan 8.280 nan 0.000 0.524 217 Q N -0.483 119.361 119.800 0.072 0.000 2.437 217 Q HA -0.174 4.166 4.340 -0.001 0.000 0.210 217 Q C 1.402 177.404 176.000 0.004 0.000 0.972 217 Q CA 1.318 57.096 55.803 -0.041 0.000 0.903 217 Q CB -0.057 28.681 28.738 0.000 0.000 0.967 217 Q HN 0.640 nan 8.270 nan 0.000 0.486 218 Q N -0.067 119.807 119.800 0.123 0.000 2.219 218 Q HA 0.134 4.473 4.340 -0.001 0.000 0.209 218 Q C -0.485 175.686 176.000 0.286 0.000 0.854 218 Q CA -0.385 55.532 55.803 0.189 0.000 0.960 218 Q CB 0.529 29.396 28.738 0.215 0.000 1.116 218 Q HN 0.171 nan 8.270 nan 0.000 0.500 219 L N 1.173 122.527 121.223 0.218 0.000 2.513 219 L HA -0.036 4.304 4.340 -0.001 0.000 0.272 219 L C 0.816 177.657 176.870 -0.047 0.000 1.187 219 L CA 0.942 55.789 54.840 0.012 0.000 0.895 219 L CB 0.470 42.490 42.059 -0.065 0.000 1.147 219 L HN 0.012 nan 8.230 nan 0.000 0.483 220 R N 2.968 123.423 120.500 -0.076 0.000 2.142 220 R HA 0.462 4.802 4.340 -0.001 0.000 0.204 220 R C 0.488 176.769 176.300 -0.032 0.000 1.059 220 R CA 0.290 56.383 56.100 -0.013 0.000 1.055 220 R CB 0.388 30.721 30.300 0.056 0.000 0.976 220 R HN 0.925 nan 8.270 nan 0.000 0.483 221 G N -0.702 108.064 108.800 -0.056 0.000 2.336 221 G HA2 0.495 4.454 3.960 -0.001 0.000 0.286 221 G HA3 0.495 4.454 3.960 -0.001 0.000 0.286 221 G C -1.964 172.951 174.900 0.025 0.000 1.269 221 G CA -0.213 44.880 45.100 -0.011 0.000 0.873 221 G HN 0.273 nan 8.290 nan 0.000 0.494 222 A N -1.560 121.319 122.820 0.099 0.000 2.574 222 A HA 1.009 5.328 4.320 -0.001 0.000 0.297 222 A C -0.220 177.475 177.584 0.184 0.000 1.062 222 A CA 0.280 52.348 52.037 0.052 0.000 0.686 222 A CB 1.731 20.673 19.000 -0.097 0.000 1.285 222 A HN 2.372 nan 8.150 nan 0.000 0.403 223 G N 0.204 109.130 108.800 0.210 0.000 2.667 223 G HA2 0.598 4.558 3.960 -0.001 0.000 0.298 223 G HA3 0.598 4.558 3.960 -0.001 0.000 0.298 223 G C -1.101 173.880 174.900 0.136 0.000 1.377 223 G CA -0.695 44.555 45.100 0.250 0.000 0.964 223 G HN 0.823 nan 8.290 nan 0.000 0.493 224 R N 1.443 122.013 120.500 0.117 0.000 2.393 224 R HA 0.558 4.897 4.340 -0.001 0.000 0.310 224 R C -0.529 175.862 176.300 0.150 0.000 0.968 224 R CA -0.522 55.643 56.100 0.109 0.000 0.867 224 R CB 1.577 31.926 30.300 0.081 0.000 1.124 224 R HN 0.292 nan 8.270 nan 0.000 0.450 225 V N 7.229 127.189 119.914 0.077 0.000 2.439 225 V HA 0.083 4.202 4.120 -0.001 0.000 0.271 225 V C 0.358 176.491 176.094 0.065 0.000 1.040 225 V CA 0.277 62.562 62.300 -0.025 0.000 1.002 225 V CB 0.320 32.034 31.823 -0.183 0.000 1.000 225 V HN 0.838 nan 8.190 nan 0.000 0.477 226 F N 3.294 123.172 119.950 -0.120 0.000 2.746 226 F HA 0.533 5.060 4.527 -0.000 0.000 0.320 226 F C 0.332 176.095 175.800 -0.061 0.000 1.097 226 F CA -0.776 57.178 58.000 -0.077 0.000 1.195 226 F CB 0.108 39.054 39.000 -0.090 0.000 1.056 226 F HN 0.424 nan 8.300 nan 0.000 0.562 227 K N -0.316 119.716 120.400 -0.614 0.000 2.607 227 K HA 0.528 4.847 4.320 -0.001 0.000 0.287 227 K C -1.380 175.142 176.600 -0.129 0.000 0.996 227 K CA -0.852 55.222 56.287 -0.356 0.000 0.876 227 K CB 1.546 33.728 32.500 -0.531 0.000 1.496 227 K HN -0.080 nan 8.250 nan 0.000 0.415 228 S N 0.335 116.110 115.700 0.125 0.000 2.617 228 S HA 0.265 4.735 4.470 -0.001 0.000 0.283 228 S C -1.010 173.861 174.600 0.450 0.000 1.189 228 S CA -0.657 57.724 58.200 0.300 0.000 1.036 228 S CB 0.266 63.669 63.200 0.337 0.000 1.014 228 S HN 0.508 nan 8.310 nan 0.000 0.522 229 Y N 2.188 122.685 120.300 0.329 0.000 2.526 229 Y HA 0.365 4.915 4.550 -0.001 0.000 0.330 229 Y C 0.390 176.400 175.900 0.184 0.000 1.156 229 Y CA 0.771 58.974 58.100 0.172 0.000 1.419 229 Y CB 0.047 38.419 38.460 -0.145 0.000 1.250 229 Y HN 0.726 nan 8.280 nan 0.000 0.540 230 E N 7.461 127.422 120.200 -0.398 0.000 2.113 230 E HA 0.427 4.777 4.350 -0.001 0.000 0.273 230 E C -2.890 173.389 176.600 -0.535 0.000 0.924 230 E CA -2.469 53.764 56.400 -0.278 0.000 0.764 230 E CB 0.375 29.982 29.700 -0.156 0.000 1.104 230 E HN 0.539 nan 8.360 nan 0.000 0.406 231 P HA 0.018 nan 4.420 nan 0.000 0.268 231 P C 0.006 177.240 177.300 -0.110 0.000 1.208 231 P CA -0.147 62.931 63.100 -0.036 0.000 0.777 231 P CB 0.563 32.342 31.700 0.132 0.000 0.875 232 Q N 0.333 120.087 119.800 -0.077 0.000 2.395 232 Q HA 0.348 4.688 4.340 -0.001 0.000 0.271 232 Q C 0.270 176.210 176.000 -0.101 0.000 1.026 232 Q CA -0.707 55.036 55.803 -0.099 0.000 0.900 232 Q CB 0.058 28.736 28.738 -0.100 0.000 1.266 232 Q HN 0.393 nan 8.270 nan 0.000 0.430 233 R N 2.396 122.841 120.500 -0.092 0.000 2.585 233 R HA 0.269 4.608 4.340 -0.001 0.000 0.275 233 R C 0.093 176.327 176.300 -0.111 0.000 1.018 233 R CA 0.967 57.015 56.100 -0.086 0.000 1.072 233 R CB -0.540 29.719 30.300 -0.069 0.000 0.953 233 R HN 0.994 nan 8.270 nan 0.000 0.419 234 R N 0.000 120.431 120.500 -0.114 0.000 2.786 234 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 234 R CA 0.000 56.013 56.100 -0.145 0.000 0.921 234 R CB 0.000 30.169 30.300 -0.218 0.000 0.687 234 R HN 0.000 nan 8.270 nan 0.000 0.535