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 2eg0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIYPYKGKTP QIAASAFIAD YVTITGDVVI GEETSIWFNT VIRGDVAPTV DATA SEQUENCE IGNRVNIQDN SILHQSPNNP LIIEDGVTVG HQVILHSAIV RKNALIGMGS DATA SEQUENCE IILDRAEIGE GAFIGAGSLV PPGKKIPPNT LALGRPAKVV RELTEDDIRE DATA SEQUENCE MERIRREYVE KGQYYKALQQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.150 176.300 -0.251 0.000 1.140 1 M CA 0.000 55.180 55.300 -0.200 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.097 0.000 1.302 2 I N 3.997 124.369 120.570 -0.331 0.000 2.433 2 I HA 0.589 4.759 4.170 -0.000 0.000 0.292 2 I C -1.191 174.715 176.117 -0.352 0.000 1.001 2 I CA -0.386 60.766 61.300 -0.247 0.000 1.119 2 I CB 1.631 39.547 38.000 -0.140 0.000 1.289 2 I HN 0.447 nan 8.210 nan 0.000 0.438 3 Y N 6.528 126.835 120.300 0.011 0.000 2.462 3 Y HA 0.608 5.158 4.550 0.001 0.000 0.346 3 Y C -2.385 173.546 175.900 0.052 0.000 0.976 3 Y CA -2.391 55.728 58.100 0.032 0.000 1.044 3 Y CB 2.058 40.545 38.460 0.045 0.000 1.230 3 Y HN 0.361 nan 8.280 nan 0.000 0.455 4 P HA 0.188 nan 4.420 nan 0.000 0.290 4 P C -1.635 175.785 177.300 0.199 0.000 1.275 4 P CA -0.428 62.768 63.100 0.160 0.000 0.841 4 P CB 1.779 33.536 31.700 0.094 0.000 1.042 5 Y N 3.579 123.908 120.300 0.048 0.000 2.326 5 Y HA 0.270 4.820 4.550 -0.001 0.000 0.331 5 Y C 0.900 176.812 175.900 0.019 0.000 0.962 5 Y CA -0.065 58.053 58.100 0.030 0.000 1.167 5 Y CB 0.780 39.258 38.460 0.028 0.000 1.148 5 Y HN 0.452 nan 8.280 nan 0.000 0.463 6 K N 2.600 122.663 120.400 -0.563 0.000 2.081 6 K HA -0.252 4.068 4.320 -0.000 0.000 0.150 6 K C 1.015 177.531 176.600 -0.140 0.000 0.905 6 K CA 1.807 57.869 56.287 -0.375 0.000 0.333 6 K CB -1.651 30.628 32.500 -0.367 0.000 0.733 6 K HN 0.887 nan 8.250 nan 0.000 0.766 7 G N 2.047 110.805 108.800 -0.071 0.000 3.126 7 G HA2 0.073 4.032 3.960 -0.000 0.000 0.224 7 G HA3 0.073 4.032 3.960 -0.000 0.000 0.224 7 G C 0.026 174.930 174.900 0.007 0.000 1.142 7 G CA -0.056 45.029 45.100 -0.026 0.000 0.759 7 G HN 0.086 nan 8.290 nan 0.000 0.550 8 K N 0.350 120.771 120.400 0.035 0.000 2.123 8 K HA 0.613 4.932 4.320 -0.000 0.000 0.259 8 K C -1.150 175.491 176.600 0.067 0.000 0.960 8 K CA -0.343 55.977 56.287 0.056 0.000 0.872 8 K CB 1.954 34.503 32.500 0.083 0.000 1.079 8 K HN -0.044 nan 8.250 nan 0.000 0.440 9 T N 2.163 116.746 114.554 0.049 0.000 2.916 9 T HA 0.403 4.753 4.350 -0.000 0.000 0.298 9 T C -2.763 171.955 174.700 0.029 0.000 1.031 9 T CA -1.876 60.251 62.100 0.044 0.000 0.993 9 T CB 1.540 70.425 68.868 0.028 0.000 1.045 9 T HN 0.145 nan 8.240 nan 0.000 0.454 10 P HA 0.152 nan 4.420 nan 0.000 0.264 10 P C -0.962 176.334 177.300 -0.006 0.000 1.183 10 P CA 0.167 63.270 63.100 0.005 0.000 0.763 10 P CB 0.273 31.969 31.700 -0.006 0.000 0.807 11 Q N 2.773 122.568 119.800 -0.009 0.000 2.413 11 Q HA 0.368 4.708 4.340 -0.000 0.000 0.258 11 Q C -0.704 175.285 176.000 -0.019 0.000 1.037 11 Q CA -0.541 55.256 55.803 -0.012 0.000 0.764 11 Q CB 0.897 29.632 28.738 -0.006 0.000 1.217 11 Q HN 0.335 nan 8.270 nan 0.000 0.490 12 I N 1.886 122.441 120.570 -0.026 0.000 2.377 12 I HA 0.445 4.615 4.170 -0.000 0.000 0.293 12 I C 0.619 176.721 176.117 -0.024 0.000 0.987 12 I CA -0.821 60.460 61.300 -0.032 0.000 1.185 12 I CB 0.898 38.868 38.000 -0.049 0.000 1.341 12 I HN 0.509 nan 8.210 nan 0.000 0.455 13 A N 4.365 127.174 122.820 -0.019 0.000 2.448 13 A HA 0.472 4.792 4.320 -0.000 0.000 0.239 13 A C 1.352 178.930 177.584 -0.011 0.000 1.080 13 A CA 0.471 52.502 52.037 -0.011 0.000 0.779 13 A CB 0.256 19.253 19.000 -0.004 0.000 1.026 13 A HN 0.961 nan 8.150 nan 0.000 0.499 14 A N 0.904 123.720 122.820 -0.006 0.000 1.930 14 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 14 A C 2.213 179.799 177.584 0.002 0.000 1.175 14 A CA 2.120 54.154 52.037 -0.005 0.000 0.627 14 A CB -0.884 18.113 19.000 -0.004 0.000 0.815 14 A HN 1.706 nan 8.150 nan 0.000 0.443 15 S N -0.459 115.246 115.700 0.009 0.000 2.603 15 S HA 0.496 4.966 4.470 -0.000 0.000 0.220 15 S C 0.838 175.457 174.600 0.032 0.000 0.967 15 S CA 0.288 58.500 58.200 0.019 0.000 0.920 15 S CB -0.672 62.541 63.200 0.022 0.000 0.773 15 S HN 0.811 nan 8.310 nan 0.000 0.529 16 A N 1.713 124.545 122.820 0.020 0.000 2.407 16 A HA 0.560 4.880 4.320 -0.000 0.000 0.248 16 A C -0.509 177.102 177.584 0.046 0.000 1.082 16 A CA -0.443 51.605 52.037 0.018 0.000 0.785 16 A CB -0.101 18.885 19.000 -0.023 0.000 1.020 16 A HN 0.558 nan 8.150 nan 0.000 0.489 17 F N 3.109 122.964 119.950 -0.158 0.000 2.388 17 F HA 0.605 5.132 4.527 0.000 0.000 0.358 17 F C -1.040 174.559 175.800 -0.335 0.000 1.122 17 F CA -1.622 56.231 58.000 -0.244 0.000 1.056 17 F CB 0.853 39.669 39.000 -0.306 0.000 1.155 17 F HN 0.272 nan 8.300 nan 0.000 0.461 18 I N 6.612 126.738 120.570 -0.740 0.000 2.371 18 I HA 0.448 4.618 4.170 -0.000 0.000 0.282 18 I C 0.507 175.976 176.117 -1.081 0.000 1.031 18 I CA -0.611 60.205 61.300 -0.807 0.000 1.180 18 I CB 0.629 38.389 38.000 -0.401 0.000 1.336 18 I HN 0.741 nan 8.210 nan 0.000 0.467 19 A N 5.232 127.127 122.820 -1.541 0.000 2.387 19 A HA 0.206 4.526 4.320 -0.000 0.000 0.251 19 A C 0.190 177.411 177.584 -0.605 0.000 1.113 19 A CA -0.359 50.896 52.037 -1.304 0.000 0.794 19 A CB 0.091 18.014 19.000 -1.796 0.000 1.069 19 A HN 0.638 nan 8.150 nan 0.000 0.506 20 D N -0.737 119.473 120.400 -0.317 0.000 2.399 20 D HA 0.255 4.895 4.640 -0.000 0.000 0.241 20 D C -0.339 175.864 176.300 -0.161 0.000 1.133 20 D CA 0.833 54.672 54.000 -0.268 0.000 0.890 20 D CB 0.104 40.706 40.800 -0.330 0.000 1.201 20 D HN 0.471 nan 8.370 nan 0.000 0.432 21 Y N -2.199 118.137 120.300 0.060 0.000 4.490 21 Y HA -0.241 4.309 4.550 -0.000 0.000 0.233 21 Y C 0.162 176.068 175.900 0.011 0.000 1.101 21 Y CA 0.011 58.144 58.100 0.055 0.000 2.010 21 Y CB -2.193 36.332 38.460 0.110 0.000 1.622 21 Y HN 0.111 nan 8.280 nan 0.000 0.675 22 V N 0.348 120.274 119.914 0.021 0.000 2.743 22 V HA 0.592 4.712 4.120 -0.000 0.000 0.301 22 V C 0.713 176.792 176.094 -0.026 0.000 1.057 22 V CA -0.194 62.082 62.300 -0.041 0.000 1.006 22 V CB 2.003 33.716 31.823 -0.184 0.000 1.024 22 V HN 0.241 nan 8.190 nan 0.000 0.473 23 T N 5.403 119.950 114.554 -0.012 0.000 2.881 23 T HA 0.633 4.983 4.350 -0.000 0.000 0.291 23 T C -0.628 174.071 174.700 -0.002 0.000 0.990 23 T CA -0.118 61.990 62.100 0.012 0.000 0.976 23 T CB 0.751 69.657 68.868 0.064 0.000 0.970 23 T HN 0.386 nan 8.240 nan 0.000 0.438 24 I N 3.006 123.572 120.570 -0.007 0.000 2.447 24 I HA 0.416 4.586 4.170 -0.000 0.000 0.287 24 I C -0.043 176.100 176.117 0.043 0.000 1.023 24 I CA -0.631 60.665 61.300 -0.006 0.000 1.083 24 I CB 2.089 40.062 38.000 -0.045 0.000 1.245 24 I HN 0.481 nan 8.210 nan 0.000 0.434 25 T N 3.735 118.324 114.554 0.058 0.000 2.885 25 T HA 0.633 4.982 4.350 -0.000 0.000 0.285 25 T C 0.678 175.429 174.700 0.084 0.000 1.019 25 T CA 0.276 62.439 62.100 0.105 0.000 1.010 25 T CB 1.892 70.814 68.868 0.091 0.000 1.022 25 T HN 0.996 nan 8.240 nan 0.000 0.466 26 G N 2.378 111.265 108.800 0.144 0.000 2.661 26 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.327 26 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.327 26 G C 0.150 175.103 174.900 0.089 0.000 1.320 26 G CA 0.439 45.633 45.100 0.156 0.000 0.997 26 G HN 0.783 nan 8.290 nan 0.000 0.543 27 D N 1.255 121.704 120.400 0.082 0.000 2.598 27 D HA 0.362 5.002 4.640 -0.000 0.000 0.231 27 D C 0.124 176.436 176.300 0.019 0.000 1.127 27 D CA 0.305 54.333 54.000 0.046 0.000 1.126 27 D CB -0.557 40.270 40.800 0.045 0.000 1.124 27 D HN 0.363 nan 8.370 nan 0.000 0.485 28 V N 1.992 121.915 119.914 0.014 0.000 2.735 28 V HA 0.429 4.549 4.120 -0.000 0.000 0.310 28 V C 0.025 176.115 176.094 -0.006 0.000 1.061 28 V CA -0.932 61.367 62.300 -0.001 0.000 0.913 28 V CB 2.500 34.319 31.823 -0.006 0.000 1.005 28 V HN -0.006 nan 8.190 nan 0.000 0.428 29 V N 5.512 125.419 119.914 -0.011 0.000 2.483 29 V HA 0.545 4.665 4.120 -0.000 0.000 0.297 29 V C -0.529 175.554 176.094 -0.017 0.000 1.027 29 V CA -0.324 61.969 62.300 -0.012 0.000 0.855 29 V CB 1.778 33.596 31.823 -0.008 0.000 0.995 29 V HN 0.701 nan 8.190 nan 0.000 0.424 30 I N 3.756 124.314 120.570 -0.021 0.000 2.378 30 I HA 0.585 4.754 4.170 -0.000 0.000 0.291 30 I C 1.102 177.209 176.117 -0.016 0.000 0.992 30 I CA -0.224 61.062 61.300 -0.025 0.000 1.154 30 I CB 1.876 39.852 38.000 -0.041 0.000 1.315 30 I HN 0.722 nan 8.210 nan 0.000 0.448 31 G N 3.983 112.778 108.800 -0.009 0.000 2.631 31 G HA2 0.169 4.128 3.960 -0.000 0.000 0.271 31 G HA3 0.169 4.128 3.960 -0.000 0.000 0.271 31 G C -0.348 174.555 174.900 0.004 0.000 1.302 31 G CA -0.229 44.871 45.100 -0.000 0.000 1.002 31 G HN 0.577 nan 8.290 nan 0.000 0.519 32 E N -0.688 119.519 120.200 0.011 0.000 2.331 32 E HA 0.290 4.640 4.350 -0.000 0.000 0.272 32 E C 0.509 177.128 176.600 0.031 0.000 1.036 32 E CA 0.133 56.544 56.400 0.018 0.000 0.864 32 E CB 0.466 30.177 29.700 0.017 0.000 1.035 32 E HN 0.633 nan 8.360 nan 0.000 0.408 33 E N 0.046 120.270 120.200 0.040 0.000 3.673 33 E HA -0.247 4.103 4.350 -0.000 0.000 0.309 33 E C -0.495 176.156 176.600 0.085 0.000 0.819 33 E CA 0.983 57.421 56.400 0.063 0.000 1.111 33 E CB -1.765 27.973 29.700 0.064 0.000 1.561 33 E HN 0.670 nan 8.360 nan 0.000 0.450 34 T N -0.769 113.822 114.554 0.062 0.000 2.910 34 T HA 0.474 4.824 4.350 -0.000 0.000 0.293 34 T C 0.141 174.877 174.700 0.061 0.000 1.015 34 T CA -0.087 62.054 62.100 0.067 0.000 1.094 34 T CB 1.715 70.600 68.868 0.028 0.000 0.968 34 T HN 0.155 nan 8.240 nan 0.000 0.521 35 S N 3.347 119.108 115.700 0.101 0.000 2.478 35 S HA 0.627 5.097 4.470 -0.000 0.000 0.312 35 S C -0.458 174.023 174.600 -0.199 0.000 1.094 35 S CA -1.102 57.086 58.200 -0.020 0.000 1.081 35 S CB 0.778 64.097 63.200 0.199 0.000 1.007 35 S HN 0.675 nan 8.310 nan 0.000 0.475 36 I N 2.941 123.219 120.570 -0.487 0.000 2.328 36 I HA 0.350 4.519 4.170 -0.000 0.000 0.287 36 I C -0.624 175.079 176.117 -0.691 0.000 1.012 36 I CA -0.677 60.391 61.300 -0.388 0.000 1.195 36 I CB 0.040 37.848 38.000 -0.320 0.000 1.350 36 I HN 0.775 nan 8.210 nan 0.000 0.464 37 W N 4.894 126.032 121.300 -0.270 0.000 2.213 37 W HA 0.415 5.074 4.660 -0.001 0.000 0.356 37 W C 0.329 176.669 176.519 -0.299 0.000 1.273 37 W CA -0.330 56.811 57.345 -0.340 0.000 1.391 37 W CB 0.018 29.425 29.460 -0.088 0.000 1.187 37 W HN 0.180 nan 8.180 nan 0.000 0.649 38 F N 2.732 122.811 119.950 0.215 0.000 2.568 38 F HA -0.237 4.290 4.527 -0.001 0.000 0.394 38 F C 1.392 177.285 175.800 0.154 0.000 1.032 38 F CA 0.917 59.014 58.000 0.162 0.000 1.242 38 F CB -0.318 38.816 39.000 0.223 0.000 0.966 38 F HN 0.458 nan 8.300 nan 0.000 0.560 39 N N -0.505 118.385 118.700 0.317 0.000 2.815 39 N HA -0.217 4.523 4.740 -0.000 0.000 0.247 39 N C 0.185 175.767 175.510 0.120 0.000 1.030 39 N CA 1.174 54.354 53.050 0.217 0.000 0.881 39 N CB -1.419 37.184 38.487 0.194 0.000 1.134 39 N HN 0.578 nan 8.380 nan 0.000 0.582 40 T N 1.158 115.761 114.554 0.082 0.000 2.926 40 T HA 0.334 4.684 4.350 -0.000 0.000 0.307 40 T C 0.535 175.243 174.700 0.012 0.000 1.059 40 T CA 0.018 62.141 62.100 0.039 0.000 1.122 40 T CB 1.770 70.645 68.868 0.012 0.000 0.972 40 T HN -0.054 nan 8.240 nan 0.000 0.545 41 V N 4.895 124.812 119.914 0.006 0.000 2.444 41 V HA 0.465 4.585 4.120 -0.000 0.000 0.294 41 V C -0.185 175.896 176.094 -0.022 0.000 1.022 41 V CA -0.660 61.635 62.300 -0.009 0.000 0.850 41 V CB 1.500 33.315 31.823 -0.014 0.000 0.992 41 V HN 0.744 nan 8.190 nan 0.000 0.426 42 I N 5.444 125.998 120.570 -0.026 0.000 2.502 42 I HA 0.456 4.626 4.170 -0.000 0.000 0.276 42 I C 0.138 176.243 176.117 -0.020 0.000 1.057 42 I CA -0.377 60.909 61.300 -0.024 0.000 1.163 42 I CB 0.990 38.973 38.000 -0.029 0.000 1.288 42 I HN 0.420 nan 8.210 nan 0.000 0.479 43 R N 4.057 124.538 120.500 -0.031 0.000 2.204 43 R HA 0.312 4.652 4.340 -0.000 0.000 0.341 43 R C 0.724 177.045 176.300 0.035 0.000 1.035 43 R CA -0.372 55.706 56.100 -0.037 0.000 0.887 43 R CB 1.368 31.558 30.300 -0.183 0.000 1.114 43 R HN 0.745 nan 8.270 nan 0.000 0.473 44 G N 2.581 111.376 108.800 -0.008 0.000 3.458 44 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.256 44 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.256 44 G C 0.299 175.139 174.900 -0.101 0.000 0.938 44 G CA -0.315 44.772 45.100 -0.021 0.000 1.890 44 G HN 0.591 nan 8.290 nan 0.000 0.639 45 D N 0.085 120.384 120.400 -0.169 0.000 2.201 45 D HA -0.066 4.573 4.640 -0.000 0.000 0.209 45 D C 2.339 178.469 176.300 -0.282 0.000 0.961 45 D CA 0.748 54.471 54.000 -0.463 0.000 0.861 45 D CB 0.669 41.310 40.800 -0.265 0.000 0.997 45 D HN 0.297 nan 8.370 nan 0.000 0.486 46 V N 0.527 120.326 119.914 -0.192 0.000 2.581 46 V HA 0.309 4.429 4.120 -0.000 0.000 0.240 46 V C 0.880 176.913 176.094 -0.103 0.000 1.054 46 V CA 0.693 62.897 62.300 -0.161 0.000 1.076 46 V CB 0.271 31.923 31.823 -0.285 0.000 0.748 46 V HN 0.141 nan 8.190 nan 0.000 0.474 47 A N -0.762 121.985 122.820 -0.122 0.000 2.569 47 A HA 0.797 5.117 4.320 -0.000 0.000 0.290 47 A C -3.087 174.462 177.584 -0.057 0.000 1.136 47 A CA -1.669 50.323 52.037 -0.074 0.000 0.710 47 A CB 0.918 19.867 19.000 -0.085 0.000 1.303 47 A HN 0.113 nan 8.150 nan 0.000 0.413 48 P HA 0.254 nan 4.420 nan 0.000 0.266 48 P C -0.602 176.677 177.300 -0.035 0.000 1.195 48 P CA 0.703 63.789 63.100 -0.023 0.000 0.768 48 P CB 0.539 32.230 31.700 -0.015 0.000 0.838 49 T N 2.326 116.864 114.554 -0.026 0.000 2.847 49 T HA 0.425 4.774 4.350 -0.000 0.000 0.291 49 T C -0.657 174.031 174.700 -0.021 0.000 0.998 49 T CA -0.395 61.687 62.100 -0.030 0.000 0.967 49 T CB 0.750 69.600 68.868 -0.031 0.000 0.954 49 T HN -0.032 nan 8.240 nan 0.000 0.441 50 V N 5.044 124.945 119.914 -0.021 0.000 2.487 50 V HA 0.573 4.693 4.120 -0.000 0.000 0.298 50 V C -0.468 175.616 176.094 -0.017 0.000 1.028 50 V CA -0.817 61.473 62.300 -0.016 0.000 0.860 50 V CB 1.688 33.504 31.823 -0.012 0.000 0.991 50 V HN 0.815 nan 8.190 nan 0.000 0.427 51 I N 3.857 124.418 120.570 -0.016 0.000 2.410 51 I HA 0.508 4.678 4.170 -0.000 0.000 0.286 51 I C 1.137 177.248 176.117 -0.009 0.000 1.009 51 I CA -0.352 60.939 61.300 -0.015 0.000 1.111 51 I CB 1.746 39.733 38.000 -0.021 0.000 1.262 51 I HN 0.735 nan 8.210 nan 0.000 0.443 52 G N 5.836 114.633 108.800 -0.004 0.000 2.443 52 G HA2 0.031 3.991 3.960 -0.000 0.000 0.286 52 G HA3 0.031 3.991 3.960 -0.000 0.000 0.286 52 G C 0.025 174.929 174.900 0.008 0.000 1.393 52 G CA -0.382 44.719 45.100 0.002 0.000 1.080 52 G HN 0.643 nan 8.290 nan 0.000 0.566 53 N N -0.105 118.604 118.700 0.014 0.000 2.492 53 N HA 0.296 5.036 4.740 -0.000 0.000 0.289 53 N C 0.201 175.731 175.510 0.034 0.000 1.133 53 N CA -0.470 52.593 53.050 0.022 0.000 0.961 53 N CB 1.329 39.829 38.487 0.021 0.000 1.186 53 N HN 0.555 nan 8.380 nan 0.000 0.493 54 R N -1.523 119.006 120.500 0.048 0.000 3.758 54 R HA -0.139 4.201 4.340 -0.000 0.000 0.299 54 R C -0.603 175.741 176.300 0.074 0.000 1.182 54 R CA 0.215 56.357 56.100 0.070 0.000 0.809 54 R CB -2.181 28.158 30.300 0.064 0.000 1.249 54 R HN 0.267 nan 8.270 nan 0.000 0.497 55 V N 2.189 122.137 119.914 0.057 0.000 2.644 55 V HA 0.265 4.385 4.120 -0.000 0.000 0.295 55 V C 0.647 176.780 176.094 0.065 0.000 1.053 55 V CA -0.594 61.731 62.300 0.041 0.000 0.987 55 V CB 1.712 33.543 31.823 0.014 0.000 1.006 55 V HN 0.353 nan 8.190 nan 0.000 0.472 56 N N 4.179 122.896 118.700 0.029 0.000 2.399 56 N HA 0.459 5.199 4.740 -0.000 0.000 0.284 56 N C -1.386 174.097 175.510 -0.045 0.000 1.025 56 N CA -0.567 52.512 53.050 0.049 0.000 0.885 56 N CB 2.428 40.866 38.487 -0.082 0.000 1.339 56 N HN 0.538 nan 8.380 nan 0.000 0.487 57 I N 1.941 122.550 120.570 0.066 0.000 2.388 57 I HA 0.129 4.299 4.170 -0.000 0.000 0.281 57 I C 0.463 176.654 176.117 0.123 0.000 1.046 57 I CA -0.515 60.796 61.300 0.017 0.000 1.187 57 I CB 1.142 39.145 38.000 0.004 0.000 1.351 57 I HN 0.371 nan 8.210 nan 0.000 0.472 58 Q N 4.083 123.832 119.800 -0.085 0.000 2.535 58 Q HA 0.080 4.419 4.340 -0.000 0.000 0.228 58 Q C -0.243 175.820 176.000 0.106 0.000 1.062 58 Q CA -0.396 55.328 55.803 -0.132 0.000 0.967 58 Q CB 0.650 29.025 28.738 -0.605 0.000 1.273 58 Q HN 0.447 nan 8.270 nan 0.000 0.554 59 D N 2.416 122.976 120.400 0.267 0.000 2.730 59 D HA -0.202 4.437 4.640 -0.000 0.000 0.225 59 D C 0.061 176.496 176.300 0.225 0.000 1.107 59 D CA 0.716 54.919 54.000 0.339 0.000 0.837 59 D CB 0.123 41.179 40.800 0.427 0.000 1.171 59 D HN 0.571 nan 8.370 nan 0.000 0.498 60 N N 0.507 119.317 118.700 0.183 0.000 2.725 60 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 60 N C -0.719 174.840 175.510 0.082 0.000 1.103 60 N CA 0.597 53.719 53.050 0.119 0.000 0.707 60 N CB -0.825 37.725 38.487 0.105 0.000 1.043 60 N HN 0.252 nan 8.380 nan 0.000 0.553 61 S N 0.365 116.107 115.700 0.070 0.000 2.672 61 S HA 0.643 5.113 4.470 -0.000 0.000 0.276 61 S C 0.507 175.124 174.600 0.029 0.000 1.207 61 S CA -0.499 57.725 58.200 0.041 0.000 1.002 61 S CB 1.697 64.911 63.200 0.023 0.000 0.998 61 S HN 0.134 nan 8.310 nan 0.000 0.542 62 I N 2.457 123.042 120.570 0.025 0.000 2.447 62 I HA 0.414 4.583 4.170 -0.000 0.000 0.287 62 I C -1.255 174.879 176.117 0.027 0.000 1.023 62 I CA -0.604 60.709 61.300 0.022 0.000 1.083 62 I CB 1.040 39.059 38.000 0.033 0.000 1.245 62 I HN 0.336 nan 8.210 nan 0.000 0.434 63 L N 6.751 127.980 121.223 0.011 0.000 2.325 63 L HA 0.541 4.880 4.340 -0.000 0.000 0.281 63 L C -0.158 176.729 176.870 0.029 0.000 1.004 63 L CA -0.019 54.824 54.840 0.006 0.000 0.823 63 L CB 1.097 43.148 42.059 -0.013 0.000 1.236 63 L HN 0.600 nan 8.230 nan 0.000 0.415 64 H N 1.363 120.316 119.070 -0.196 0.000 2.947 64 H HA 0.723 5.279 4.556 -0.001 0.000 0.290 64 H C -1.387 173.611 175.328 -0.549 0.000 1.430 64 H CA -0.846 55.010 56.048 -0.320 0.000 1.189 64 H CB 2.342 31.940 29.762 -0.273 0.000 1.875 64 H HN 0.539 nan 8.280 nan 0.000 0.568 65 Q N 0.175 119.395 119.800 -0.966 0.000 2.501 65 Q HA 0.356 4.696 4.340 -0.000 0.000 0.288 65 Q C -1.336 174.308 176.000 -0.594 0.000 1.051 65 Q CA -1.033 54.341 55.803 -0.714 0.000 0.788 65 Q CB 2.368 30.883 28.738 -0.371 0.000 1.469 65 Q HN 0.606 nan 8.270 nan 0.000 0.416 66 S N -0.960 114.613 115.700 -0.212 0.000 2.593 66 S HA 0.803 5.273 4.470 -0.000 0.000 0.297 66 S C -2.590 171.964 174.600 -0.077 0.000 1.112 66 S CA -1.807 56.370 58.200 -0.039 0.000 1.043 66 S CB 1.027 64.275 63.200 0.081 0.000 1.054 66 S HN 0.311 nan 8.310 nan 0.000 0.516 67 P HA 0.122 nan 4.420 nan 0.000 0.263 67 P C -0.140 177.142 177.300 -0.030 0.000 1.175 67 P CA 0.708 63.785 63.100 -0.039 0.000 0.761 67 P CB -0.236 31.453 31.700 -0.018 0.000 0.794 68 N N -0.126 118.556 118.700 -0.029 0.000 2.815 68 N HA -0.247 4.493 4.740 -0.000 0.000 0.247 68 N C -0.722 174.773 175.510 -0.025 0.000 1.030 68 N CA 0.879 53.916 53.050 -0.021 0.000 0.881 68 N CB -1.863 36.617 38.487 -0.012 0.000 1.134 68 N HN 0.555 nan 8.380 nan 0.000 0.582 69 N N 0.761 119.439 118.700 -0.037 0.000 2.626 69 N HA 0.250 4.990 4.740 -0.000 0.000 0.249 69 N C -2.754 172.724 175.510 -0.054 0.000 1.021 69 N CA -1.400 51.629 53.050 -0.035 0.000 0.886 69 N CB 1.479 39.952 38.487 -0.024 0.000 1.149 69 N HN 0.058 nan 8.380 nan 0.000 0.517 70 P HA -0.033 nan 4.420 nan 0.000 0.269 70 P C -0.819 176.450 177.300 -0.052 0.000 1.215 70 P CA -0.434 62.637 63.100 -0.048 0.000 0.780 70 P CB 1.137 32.818 31.700 -0.031 0.000 0.898 71 L N 3.450 124.637 121.223 -0.059 0.000 2.264 71 L HA 0.424 4.764 4.340 -0.000 0.000 0.287 71 L C -0.769 176.079 176.870 -0.037 0.000 1.039 71 L CA -0.429 54.378 54.840 -0.055 0.000 0.829 71 L CB -0.239 41.776 42.059 -0.074 0.000 1.211 71 L HN 0.146 nan 8.230 nan 0.000 0.427 72 I N 6.381 126.935 120.570 -0.028 0.000 2.378 72 I HA 0.418 4.587 4.170 -0.000 0.000 0.291 72 I C -0.415 175.691 176.117 -0.019 0.000 0.992 72 I CA 0.012 61.300 61.300 -0.021 0.000 1.154 72 I CB 1.613 39.604 38.000 -0.015 0.000 1.315 72 I HN 0.434 nan 8.210 nan 0.000 0.448 73 I N 6.373 126.932 120.570 -0.018 0.000 2.495 73 I HA 0.300 4.469 4.170 -0.000 0.000 0.277 73 I C 0.142 176.253 176.117 -0.011 0.000 1.045 73 I CA -0.548 60.742 61.300 -0.017 0.000 1.135 73 I CB 0.701 38.689 38.000 -0.021 0.000 1.241 73 I HN 0.578 nan 8.210 nan 0.000 0.469 74 E N 3.489 123.685 120.200 -0.007 0.000 2.416 74 E HA 0.091 4.441 4.350 -0.000 0.000 0.254 74 E C -0.614 175.988 176.600 0.002 0.000 1.241 74 E CA -0.627 55.772 56.400 -0.002 0.000 0.969 74 E CB 0.668 30.368 29.700 0.001 0.000 0.999 74 E HN 0.393 nan 8.360 nan 0.000 0.481 75 D N -0.336 120.069 120.400 0.008 0.000 2.478 75 D HA 0.120 4.760 4.640 -0.000 0.000 0.234 75 D C 1.001 177.312 176.300 0.018 0.000 1.154 75 D CA 1.710 55.719 54.000 0.014 0.000 0.874 75 D CB 0.240 41.050 40.800 0.017 0.000 1.198 75 D HN 0.676 nan 8.370 nan 0.000 0.455 76 G N 0.355 109.170 108.800 0.026 0.000 2.196 76 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.268 76 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.268 76 G C 0.451 175.364 174.900 0.022 0.000 0.975 76 G CA 0.388 45.508 45.100 0.033 0.000 0.648 76 G HN 0.501 nan 8.290 nan 0.000 0.538 77 V N 0.839 120.756 119.914 0.006 0.000 2.740 77 V HA 0.455 4.575 4.120 -0.000 0.000 0.303 77 V C 0.912 176.983 176.094 -0.038 0.000 1.054 77 V CA 0.876 63.166 62.300 -0.016 0.000 1.106 77 V CB 1.538 33.346 31.823 -0.025 0.000 0.957 77 V HN 0.278 nan 8.190 nan 0.000 0.486 78 T N 4.462 118.974 114.554 -0.069 0.000 2.791 78 T HA 0.457 4.807 4.350 -0.000 0.000 0.288 78 T C -0.481 174.118 174.700 -0.168 0.000 0.999 78 T CA -0.245 61.776 62.100 -0.130 0.000 0.952 78 T CB 1.193 69.993 68.868 -0.114 0.000 0.938 78 T HN 0.358 nan 8.240 nan 0.000 0.444 79 V N 3.895 123.693 119.914 -0.192 0.000 2.334 79 V HA 0.563 4.683 4.120 -0.000 0.000 0.281 79 V C 1.091 177.036 176.094 -0.248 0.000 1.016 79 V CA -0.813 61.382 62.300 -0.175 0.000 0.832 79 V CB 1.259 33.015 31.823 -0.113 0.000 0.999 79 V HN 0.990 nan 8.190 nan 0.000 0.439 80 G N 3.182 111.838 108.800 -0.240 0.000 2.699 80 G HA2 0.139 4.098 3.960 -0.000 0.000 0.246 80 G HA3 0.139 4.098 3.960 -0.000 0.000 0.246 80 G C 0.071 174.835 174.900 -0.227 0.000 1.219 80 G CA -0.407 44.520 45.100 -0.288 0.000 0.866 80 G HN 0.722 nan 8.290 nan 0.000 0.572 81 H N -0.359 118.666 119.070 -0.074 0.000 3.092 81 H HA -0.085 4.470 4.556 -0.000 0.000 0.332 81 H C 1.071 176.389 175.328 -0.016 0.000 1.029 81 H CA 1.305 57.333 56.048 -0.033 0.000 1.376 81 H CB 0.341 30.094 29.762 -0.014 0.000 1.329 81 H HN 0.742 nan 8.280 nan 0.000 0.598 82 Q N 0.564 120.447 119.800 0.137 0.000 2.437 82 Q HA -0.184 4.156 4.340 -0.000 0.000 0.354 82 Q C -1.532 174.494 176.000 0.043 0.000 1.402 82 Q CA -0.054 55.798 55.803 0.081 0.000 1.020 82 Q CB -0.804 27.980 28.738 0.077 0.000 1.220 82 Q HN 0.361 nan 8.270 nan 0.000 0.368 83 V N 2.694 122.621 119.914 0.022 0.000 2.630 83 V HA 0.564 4.684 4.120 -0.000 0.000 0.305 83 V C 0.459 176.562 176.094 0.015 0.000 1.046 83 V CA -0.608 61.694 62.300 0.004 0.000 0.934 83 V CB 1.978 33.785 31.823 -0.027 0.000 1.003 83 V HN 0.399 nan 8.190 nan 0.000 0.451 84 I N 4.794 125.377 120.570 0.021 0.000 2.378 84 I HA 0.443 4.613 4.170 -0.000 0.000 0.291 84 I C -0.869 175.278 176.117 0.049 0.000 0.992 84 I CA -0.336 60.990 61.300 0.045 0.000 1.154 84 I CB 1.360 39.393 38.000 0.055 0.000 1.315 84 I HN 0.291 nan 8.210 nan 0.000 0.448 85 L N 6.415 127.671 121.223 0.056 0.000 2.343 85 L HA 0.437 4.777 4.340 -0.000 0.000 0.278 85 L C -0.520 176.392 176.870 0.070 0.000 0.996 85 L CA -0.516 54.351 54.840 0.045 0.000 0.831 85 L CB 1.328 43.389 42.059 0.004 0.000 1.232 85 L HN 0.556 nan 8.230 nan 0.000 0.413 86 H N 3.210 122.281 119.070 0.002 0.000 2.762 86 H HA 0.178 4.734 4.556 -0.000 0.000 0.310 86 H C 0.037 175.350 175.328 -0.024 0.000 1.004 86 H CA -0.138 55.908 56.048 -0.002 0.000 1.267 86 H CB 1.641 31.405 29.762 0.003 0.000 1.437 86 H HN 0.740 nan 8.280 nan 0.000 0.498 87 S N 1.851 117.479 115.700 -0.120 0.000 3.549 87 S HA -0.215 4.254 4.470 -0.000 0.000 0.366 87 S C 0.420 175.014 174.600 -0.011 0.000 1.012 87 S CA 0.684 58.845 58.200 -0.065 0.000 1.141 87 S CB -1.166 62.019 63.200 -0.026 0.000 0.910 87 S HN 0.805 nan 8.310 nan 0.000 0.471 88 A N 0.398 123.212 122.820 -0.010 0.000 2.269 88 A HA 0.833 5.152 4.320 -0.000 0.000 0.319 88 A C 0.060 177.637 177.584 -0.013 0.000 1.110 88 A CA -0.555 51.481 52.037 -0.001 0.000 0.847 88 A CB 0.714 19.717 19.000 0.004 0.000 1.161 88 A HN 0.497 nan 8.150 nan 0.000 0.497 89 I N 1.515 122.079 120.570 -0.009 0.000 2.466 89 I HA 0.263 4.433 4.170 -0.000 0.000 0.279 89 I C -1.051 175.059 176.117 -0.010 0.000 1.033 89 I CA -0.458 60.836 61.300 -0.011 0.000 1.123 89 I CB 1.766 39.761 38.000 -0.008 0.000 1.237 89 I HN 0.261 nan 8.210 nan 0.000 0.460 90 V N 6.266 126.172 119.914 -0.014 0.000 2.350 90 V HA 0.454 4.574 4.120 -0.000 0.000 0.276 90 V C 0.492 176.580 176.094 -0.010 0.000 1.028 90 V CA -0.845 61.446 62.300 -0.015 0.000 0.860 90 V CB 1.057 32.866 31.823 -0.024 0.000 0.990 90 V HN 0.574 nan 8.190 nan 0.000 0.453 91 R N 2.782 123.278 120.500 -0.005 0.000 2.637 91 R HA 0.356 4.696 4.340 -0.000 0.000 0.269 91 R C 0.219 176.521 176.300 0.002 0.000 1.089 91 R CA -0.679 55.421 56.100 -0.000 0.000 1.177 91 R CB 0.456 30.758 30.300 0.004 0.000 1.091 91 R HN 0.589 nan 8.270 nan 0.000 0.540 92 K N 2.309 122.712 120.400 0.006 0.000 2.550 92 K HA -0.157 4.163 4.320 -0.000 0.000 0.280 92 K C 0.289 176.898 176.600 0.015 0.000 0.987 92 K CA 0.574 56.867 56.287 0.010 0.000 1.048 92 K CB 0.109 32.617 32.500 0.013 0.000 0.879 92 K HN 0.507 nan 8.250 nan 0.000 0.491 93 N N -1.253 117.458 118.700 0.018 0.000 2.815 93 N HA -0.215 4.524 4.740 -0.000 0.000 0.247 93 N C -0.380 175.147 175.510 0.028 0.000 1.030 93 N CA 1.345 54.410 53.050 0.026 0.000 0.881 93 N CB -1.278 37.230 38.487 0.034 0.000 1.134 93 N HN 0.706 nan 8.380 nan 0.000 0.582 94 A N 0.481 123.308 122.820 0.011 0.000 2.366 94 A HA 0.589 4.909 4.320 -0.000 0.000 0.249 94 A C 0.429 177.994 177.584 -0.032 0.000 1.084 94 A CA -0.110 51.929 52.037 0.003 0.000 0.794 94 A CB 0.567 19.560 19.000 -0.012 0.000 1.034 94 A HN 0.315 nan 8.150 nan 0.000 0.491 95 L N 1.967 123.142 121.223 -0.080 0.000 2.381 95 L HA 0.527 4.867 4.340 -0.000 0.000 0.274 95 L C -1.395 175.270 176.870 -0.342 0.000 0.988 95 L CA -0.777 53.944 54.840 -0.197 0.000 0.824 95 L CB 1.286 43.228 42.059 -0.194 0.000 1.263 95 L HN 0.535 nan 8.230 nan 0.000 0.410 96 I N 4.792 125.196 120.570 -0.278 0.000 2.328 96 I HA 0.320 4.489 4.170 -0.000 0.000 0.287 96 I C 0.991 176.939 176.117 -0.282 0.000 1.012 96 I CA -0.281 60.865 61.300 -0.256 0.000 1.195 96 I CB 0.831 38.740 38.000 -0.152 0.000 1.350 96 I HN 0.684 nan 8.210 nan 0.000 0.464 97 G N 7.389 115.993 108.800 -0.327 0.000 2.432 97 G HA2 0.252 4.212 3.960 -0.000 0.000 0.239 97 G HA3 0.252 4.212 3.960 -0.000 0.000 0.239 97 G C 0.622 175.453 174.900 -0.114 0.000 1.291 97 G CA -0.622 44.338 45.100 -0.232 0.000 0.863 97 G HN 0.752 nan 8.290 nan 0.000 0.560 98 M N 1.613 121.175 119.600 -0.064 0.000 2.235 98 M HA 0.311 4.790 4.480 -0.000 0.000 0.336 98 M C 1.236 177.542 176.300 0.010 0.000 1.146 98 M CA 1.024 56.324 55.300 -0.001 0.000 1.018 98 M CB -0.024 32.632 32.600 0.092 0.000 1.694 98 M HN 1.494 nan 8.290 nan 0.000 0.451 99 G N 2.248 111.060 108.800 0.021 0.000 2.168 99 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.263 99 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.263 99 G C 0.062 174.964 174.900 0.003 0.000 0.977 99 G CA 0.433 45.543 45.100 0.017 0.000 0.659 99 G HN 0.901 nan 8.290 nan 0.000 0.533 100 S N -0.601 115.091 115.700 -0.012 0.000 2.645 100 S HA 0.761 5.230 4.470 -0.000 0.000 0.266 100 S C 0.343 174.938 174.600 -0.008 0.000 1.258 100 S CA -0.141 58.049 58.200 -0.017 0.000 0.990 100 S CB 1.205 64.380 63.200 -0.041 0.000 0.967 100 S HN 0.404 nan 8.310 nan 0.000 0.556 101 I N 2.142 122.709 120.570 -0.006 0.000 2.500 101 I HA 0.309 4.479 4.170 -0.000 0.000 0.286 101 I C -1.312 174.808 176.117 0.004 0.000 1.063 101 I CA -0.460 60.843 61.300 0.004 0.000 1.062 101 I CB 1.472 39.475 38.000 0.004 0.000 1.223 101 I HN 0.317 nan 8.210 nan 0.000 0.435 102 I N 6.994 127.571 120.570 0.013 0.000 2.330 102 I HA 0.435 4.604 4.170 -0.000 0.000 0.289 102 I C 0.176 176.316 176.117 0.038 0.000 1.001 102 I CA -0.387 60.921 61.300 0.014 0.000 1.193 102 I CB 1.076 39.077 38.000 0.003 0.000 1.345 102 I HN 0.420 nan 8.210 nan 0.000 0.461 103 L N 3.934 125.174 121.223 0.029 0.000 2.472 103 L HA 0.373 4.712 4.340 -0.000 0.000 0.256 103 L C 0.582 177.481 176.870 0.049 0.000 1.111 103 L CA -0.969 53.895 54.840 0.041 0.000 0.800 103 L CB 0.542 42.602 42.059 0.002 0.000 1.286 103 L HN 0.476 nan 8.230 nan 0.000 0.479 104 D N 1.345 121.784 120.400 0.065 0.000 2.658 104 D HA -0.083 4.557 4.640 -0.000 0.000 0.230 104 D C 0.540 176.856 176.300 0.026 0.000 1.118 104 D CA 0.670 54.706 54.000 0.061 0.000 0.848 104 D CB 0.275 41.116 40.800 0.068 0.000 1.160 104 D HN 0.493 nan 8.370 nan 0.000 0.497 105 R N -0.277 120.234 120.500 0.018 0.000 3.977 105 R HA -0.224 4.116 4.340 -0.000 0.000 0.428 105 R C 0.165 176.469 176.300 0.006 0.000 1.079 105 R CA 0.938 57.042 56.100 0.007 0.000 1.269 105 R CB -1.651 28.652 30.300 0.005 0.000 1.856 105 R HN 0.577 nan 8.270 nan 0.000 0.551 106 A N 2.073 124.899 122.820 0.009 0.000 2.492 106 A HA 0.209 4.529 4.320 -0.000 0.000 0.254 106 A C 0.260 177.845 177.584 0.003 0.000 1.091 106 A CA 0.143 52.184 52.037 0.006 0.000 0.768 106 A CB 0.238 19.242 19.000 0.007 0.000 1.028 106 A HN 0.293 nan 8.150 nan 0.000 0.498 107 E N 2.669 122.870 120.200 0.002 0.000 2.133 107 E HA 0.522 4.872 4.350 -0.000 0.000 0.274 107 E C -1.246 175.354 176.600 0.001 0.000 0.930 107 E CA -0.446 55.954 56.400 0.000 0.000 0.770 107 E CB 0.749 30.450 29.700 0.001 0.000 1.104 107 E HN 0.605 nan 8.360 nan 0.000 0.403 108 I N 4.760 125.329 120.570 -0.002 0.000 2.337 108 I HA 0.289 4.459 4.170 -0.000 0.000 0.285 108 I C 0.868 176.986 176.117 0.002 0.000 1.041 108 I CA -0.685 60.614 61.300 -0.002 0.000 1.199 108 I CB 1.290 39.283 38.000 -0.012 0.000 1.370 108 I HN 0.654 nan 8.210 nan 0.000 0.470 109 G N 4.882 113.688 108.800 0.008 0.000 2.464 109 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.231 109 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.231 109 G C 0.160 175.069 174.900 0.015 0.000 1.267 109 G CA -0.289 44.819 45.100 0.012 0.000 0.863 109 G HN 0.753 nan 8.290 nan 0.000 0.559 110 E N 0.541 120.750 120.200 0.015 0.000 2.608 110 E HA 0.188 4.538 4.350 -0.000 0.000 0.259 110 E C 1.537 178.153 176.600 0.028 0.000 0.951 110 E CA 0.866 57.277 56.400 0.018 0.000 0.945 110 E CB -0.178 29.532 29.700 0.016 0.000 0.916 110 E HN 1.212 nan 8.360 nan 0.000 0.477 111 G N 2.524 111.344 108.800 0.034 0.000 2.175 111 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.265 111 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.265 111 G C 0.324 175.268 174.900 0.075 0.000 0.979 111 G CA 0.340 45.471 45.100 0.051 0.000 0.663 111 G HN 0.867 nan 8.290 nan 0.000 0.533 112 A N -0.617 122.241 122.820 0.063 0.000 2.366 112 A HA 0.685 5.005 4.320 -0.000 0.000 0.249 112 A C -0.300 177.363 177.584 0.130 0.000 1.084 112 A CA 0.137 52.227 52.037 0.087 0.000 0.794 112 A CB 0.586 19.616 19.000 0.051 0.000 1.034 112 A HN 1.299 nan 8.150 nan 0.000 0.491 113 F N 2.781 122.732 119.950 0.001 0.000 2.430 113 F HA 0.442 4.969 4.527 -0.000 0.000 0.362 113 F C -0.616 175.185 175.800 0.000 0.000 1.103 113 F CA -0.916 57.084 58.000 0.000 0.000 1.045 113 F CB 0.863 39.864 39.000 0.002 0.000 1.276 113 F HN 0.329 nan 8.300 nan 0.000 0.444 114 I N 5.294 125.722 120.570 -0.238 0.000 2.337 114 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 114 I C 1.114 177.110 176.117 -0.201 0.000 1.046 114 I CA -0.144 61.076 61.300 -0.133 0.000 1.324 114 I CB 0.391 38.315 38.000 -0.128 0.000 1.409 114 I HN 0.661 nan 8.210 nan 0.000 0.494 115 G N 5.010 113.830 108.800 0.035 0.000 2.484 115 G HA2 0.308 4.268 3.960 -0.000 0.000 0.235 115 G HA3 0.308 4.268 3.960 -0.000 0.000 0.235 115 G C 0.435 175.341 174.900 0.010 0.000 1.282 115 G CA -0.292 44.868 45.100 0.100 0.000 0.857 115 G HN 0.861 nan 8.290 nan 0.000 0.571 116 A N 0.556 123.395 122.820 0.031 0.000 2.555 116 A HA 0.502 4.822 4.320 -0.000 0.000 0.233 116 A C 1.791 179.385 177.584 0.017 0.000 1.060 116 A CA 1.252 53.296 52.037 0.012 0.000 0.759 116 A CB -0.333 18.692 19.000 0.041 0.000 0.995 116 A HN 2.677 nan 8.150 nan 0.000 0.506 117 G N 1.331 110.136 108.800 0.007 0.000 2.166 117 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.260 117 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.260 117 G C 0.510 175.414 174.900 0.006 0.000 0.986 117 G CA 0.629 45.735 45.100 0.010 0.000 0.683 117 G HN 1.156 nan 8.290 nan 0.000 0.527 118 S N -0.955 114.745 115.700 -0.000 0.000 2.645 118 S HA 0.731 5.201 4.470 -0.000 0.000 0.266 118 S C 0.066 174.664 174.600 -0.004 0.000 1.258 118 S CA -0.189 58.011 58.200 0.001 0.000 0.990 118 S CB 1.926 65.125 63.200 -0.001 0.000 0.967 118 S HN 0.860 nan 8.310 nan 0.000 0.556 119 L N 1.834 123.057 121.223 -0.001 0.000 2.491 119 L HA 0.530 4.870 4.340 -0.000 0.000 0.267 119 L C -1.724 175.145 176.870 -0.002 0.000 0.971 119 L CA -0.582 54.257 54.840 -0.002 0.000 0.857 119 L CB 1.136 43.194 42.059 -0.002 0.000 1.226 119 L HN 0.390 nan 8.230 nan 0.000 0.408 120 V N 6.972 126.884 119.914 -0.002 0.000 2.348 120 V HA 0.383 4.503 4.120 -0.000 0.000 0.270 120 V C -1.809 174.285 176.094 0.000 0.000 1.037 120 V CA -1.402 60.898 62.300 -0.001 0.000 0.872 120 V CB 1.007 32.828 31.823 -0.002 0.000 1.002 120 V HN 0.633 nan 8.190 nan 0.000 0.464 121 P HA 0.181 nan 4.420 nan 0.000 0.270 121 P C -2.731 174.569 177.300 -0.001 0.000 1.223 121 P CA -1.629 61.470 63.100 -0.003 0.000 0.785 121 P CB -0.113 31.585 31.700 -0.003 0.000 0.923 122 P HA -0.044 nan 4.420 nan 0.000 0.261 122 P C 1.141 178.442 177.300 0.002 0.000 1.173 122 P CA 1.835 64.936 63.100 0.001 0.000 0.760 122 P CB -0.446 31.252 31.700 -0.004 0.000 0.783 123 G N 2.096 110.899 108.800 0.004 0.000 2.184 123 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.264 123 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.264 123 G C 0.297 175.199 174.900 0.003 0.000 0.975 123 G CA 0.252 45.354 45.100 0.003 0.000 0.642 123 G HN 0.670 nan 8.290 nan 0.000 0.536 124 K N 1.147 121.549 120.400 0.003 0.000 2.339 124 K HA 0.414 4.734 4.320 -0.000 0.000 0.286 124 K C 0.331 176.934 176.600 0.004 0.000 1.050 124 K CA -0.275 56.014 56.287 0.004 0.000 0.956 124 K CB 0.230 32.732 32.500 0.004 0.000 0.990 124 K HN 0.211 nan 8.250 nan 0.000 0.475 125 K N 4.920 125.323 120.400 0.005 0.000 2.227 125 K HA 0.290 4.610 4.320 -0.000 0.000 0.280 125 K C -0.425 176.180 176.600 0.008 0.000 1.041 125 K CA -0.677 55.613 56.287 0.006 0.000 0.905 125 K CB 0.992 33.495 32.500 0.005 0.000 1.068 125 K HN 0.461 nan 8.250 nan 0.000 0.470 126 I N 5.268 125.844 120.570 0.009 0.000 2.355 126 I HA 0.246 4.415 4.170 -0.000 0.000 0.288 126 I C -2.245 173.882 176.117 0.016 0.000 0.999 126 I CA -3.049 58.259 61.300 0.014 0.000 1.163 126 I CB 1.039 39.047 38.000 0.014 0.000 1.316 126 I HN 0.263 nan 8.210 nan 0.000 0.454 127 P HA 0.052 nan 4.420 nan 0.000 0.264 127 P C -2.300 175.014 177.300 0.024 0.000 1.183 127 P CA -0.476 62.635 63.100 0.018 0.000 0.763 127 P CB -0.151 31.560 31.700 0.018 0.000 0.807 128 P HA -0.050 nan 4.420 nan 0.000 0.272 128 P C 0.207 177.525 177.300 0.030 0.000 1.230 128 P CA 0.323 63.439 63.100 0.026 0.000 0.788 128 P CB 0.222 31.934 31.700 0.020 0.000 0.949 129 N N -1.528 117.196 118.700 0.039 0.000 2.828 129 N HA -0.157 4.583 4.740 -0.000 0.000 0.248 129 N C -0.450 175.085 175.510 0.042 0.000 1.044 129 N CA 1.744 54.818 53.050 0.039 0.000 0.851 129 N CB -1.619 36.884 38.487 0.026 0.000 1.136 129 N HN 0.730 nan 8.380 nan 0.000 0.572 130 T N -2.608 111.978 114.554 0.053 0.000 2.949 130 T HA 0.626 4.976 4.350 -0.000 0.000 0.287 130 T C -0.199 174.556 174.700 0.092 0.000 1.034 130 T CA -0.876 61.256 62.100 0.054 0.000 1.018 130 T CB 1.917 70.810 68.868 0.042 0.000 1.135 130 T HN 0.346 nan 8.240 nan 0.000 0.532 131 L N 1.534 122.807 121.223 0.083 0.000 2.298 131 L HA 0.805 5.144 4.340 -0.000 0.000 0.284 131 L C -0.455 176.478 176.870 0.106 0.000 1.013 131 L CA -0.750 54.170 54.840 0.134 0.000 0.824 131 L CB 0.480 42.581 42.059 0.071 0.000 1.221 131 L HN 1.044 nan 8.230 nan 0.000 0.418 132 A N 6.217 129.108 122.820 0.119 0.000 2.331 132 A HA 0.841 5.161 4.320 -0.000 0.000 0.320 132 A C -1.132 176.498 177.584 0.077 0.000 1.138 132 A CA -0.522 51.560 52.037 0.074 0.000 0.790 132 A CB 0.869 19.898 19.000 0.049 0.000 1.206 132 A HN 0.780 nan 8.150 nan 0.000 0.470 133 L N 1.260 122.518 121.223 0.058 0.000 2.303 133 L HA 0.830 5.170 4.340 -0.000 0.000 0.256 133 L C 0.689 177.579 176.870 0.032 0.000 1.034 133 L CA -0.019 54.852 54.840 0.052 0.000 0.832 133 L CB 2.348 44.443 42.059 0.059 0.000 1.403 133 L HN 1.403 nan 8.230 nan 0.000 0.419 134 G N 1.134 109.951 108.800 0.028 0.000 2.728 134 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.294 134 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.294 134 G C -1.034 173.874 174.900 0.013 0.000 1.342 134 G CA -0.754 44.358 45.100 0.019 0.000 0.866 134 G HN 0.614 nan 8.290 nan 0.000 0.534 135 R N 0.979 121.484 120.500 0.010 0.000 2.545 135 R HA 0.431 4.771 4.340 -0.000 0.000 0.289 135 R C -2.234 174.068 176.300 0.004 0.000 1.327 135 R CA -1.193 54.910 56.100 0.006 0.000 1.040 135 R CB 2.006 32.309 30.300 0.004 0.000 1.176 135 R HN 0.650 nan 8.270 nan 0.000 0.518 136 P HA 0.237 nan 4.420 nan 0.000 0.279 136 P C -0.376 176.929 177.300 0.008 0.000 1.239 136 P CA -0.527 62.575 63.100 0.004 0.000 0.789 136 P CB 1.167 32.869 31.700 0.002 0.000 0.933 137 A N 3.431 126.256 122.820 0.008 0.000 2.540 137 A HA 0.160 4.480 4.320 -0.000 0.000 0.239 137 A C 0.224 177.817 177.584 0.015 0.000 1.061 137 A CA 0.345 52.390 52.037 0.013 0.000 0.758 137 A CB -0.258 18.749 19.000 0.012 0.000 0.991 137 A HN 0.568 nan 8.150 nan 0.000 0.502 138 K N 1.673 122.084 120.400 0.020 0.000 2.427 138 K HA 0.452 4.772 4.320 -0.000 0.000 0.252 138 K C -1.186 175.429 176.600 0.025 0.000 0.931 138 K CA -0.879 55.419 56.287 0.019 0.000 0.793 138 K CB 2.343 34.852 32.500 0.015 0.000 1.211 138 K HN 0.423 nan 8.250 nan 0.000 0.426 139 V N 3.454 123.382 119.914 0.024 0.000 2.493 139 V HA -0.054 4.065 4.120 -0.000 0.000 0.292 139 V C 1.298 177.407 176.094 0.024 0.000 1.016 139 V CA 0.165 62.482 62.300 0.028 0.000 1.097 139 V CB 0.571 32.408 31.823 0.023 0.000 0.947 139 V HN 0.772 nan 8.190 nan 0.000 0.479 140 V N 2.785 122.716 119.914 0.028 0.000 3.379 140 V HA 0.410 4.530 4.120 -0.000 0.000 0.249 140 V C 0.647 176.749 176.094 0.013 0.000 1.184 140 V CA 0.832 63.144 62.300 0.020 0.000 1.106 140 V CB -0.358 31.478 31.823 0.023 0.000 0.826 140 V HN 0.997 nan 8.190 nan 0.000 0.465 141 R N -0.494 120.015 120.500 0.015 0.000 2.944 141 R HA 0.528 4.868 4.340 -0.000 0.000 0.270 141 R C -1.426 174.879 176.300 0.008 0.000 0.989 141 R CA -0.839 55.265 56.100 0.006 0.000 0.853 141 R CB 0.794 31.092 30.300 -0.004 0.000 1.430 141 R HN 0.192 nan 8.270 nan 0.000 0.450 142 E N 0.490 120.691 120.200 0.000 0.000 2.222 142 E HA 0.426 4.776 4.350 -0.000 0.000 0.267 142 E C -0.756 175.837 176.600 -0.012 0.000 0.963 142 E CA -1.043 55.358 56.400 0.002 0.000 0.837 142 E CB 1.927 31.628 29.700 0.002 0.000 1.183 142 E HN 0.262 nan 8.360 nan 0.000 0.403 143 L N 2.093 123.310 121.223 -0.009 0.000 2.319 143 L HA 0.210 4.550 4.340 -0.000 0.000 0.280 143 L C 0.794 177.647 176.870 -0.029 0.000 1.099 143 L CA -0.570 54.252 54.840 -0.031 0.000 0.828 143 L CB 0.399 42.449 42.059 -0.015 0.000 1.150 143 L HN 0.633 nan 8.230 nan 0.000 0.442 144 T N -1.531 112.997 114.554 -0.044 0.000 2.813 144 T HA 0.100 4.450 4.350 -0.000 0.000 0.297 144 T C 0.953 175.636 174.700 -0.027 0.000 1.036 144 T CA -0.619 61.461 62.100 -0.033 0.000 1.044 144 T CB 1.098 69.942 68.868 -0.040 0.000 0.993 144 T HN 0.651 nan 8.240 nan 0.000 0.535 145 E N 0.237 120.427 120.200 -0.017 0.000 2.160 145 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 145 E C 1.781 178.372 176.600 -0.015 0.000 0.991 145 E CA 1.292 57.686 56.400 -0.011 0.000 0.810 145 E CB -0.050 29.646 29.700 -0.007 0.000 0.742 145 E HN 0.703 nan 8.360 nan 0.000 0.466 146 D N 0.578 120.964 120.400 -0.023 0.000 2.117 146 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 146 D C 1.375 177.653 176.300 -0.037 0.000 0.987 146 D CA 1.067 55.051 54.000 -0.027 0.000 0.829 146 D CB 0.073 40.854 40.800 -0.032 0.000 0.961 146 D HN 0.120 nan 8.370 nan 0.000 0.460 147 D N 0.770 121.133 120.400 -0.060 0.000 2.087 147 D HA -0.148 4.492 4.640 -0.000 0.000 0.192 147 D C 2.263 178.542 176.300 -0.035 0.000 0.993 147 D CA 0.549 54.493 54.000 -0.094 0.000 0.828 147 D CB -0.557 40.156 40.800 -0.145 0.000 0.968 147 D HN 0.341 nan 8.370 nan 0.000 0.448 148 I N 0.533 121.096 120.570 -0.011 0.000 2.399 148 I HA -0.267 3.902 4.170 -0.000 0.000 0.254 148 I C 2.546 178.679 176.117 0.027 0.000 1.146 148 I CA 0.954 62.266 61.300 0.020 0.000 1.412 148 I CB -0.194 37.816 38.000 0.017 0.000 1.076 148 I HN -0.020 nan 8.210 nan 0.000 0.432 149 R N 0.753 121.262 120.500 0.014 0.000 2.127 149 R HA -0.151 4.188 4.340 -0.000 0.000 0.217 149 R C 2.163 178.479 176.300 0.027 0.000 1.074 149 R CA 0.920 57.032 56.100 0.019 0.000 0.991 149 R CB 0.064 30.369 30.300 0.009 0.000 0.895 149 R HN 0.146 nan 8.270 nan 0.000 0.450 150 E N 0.805 121.019 120.200 0.022 0.000 2.204 150 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 150 E C 1.730 178.373 176.600 0.071 0.000 0.989 150 E CA 1.472 57.893 56.400 0.035 0.000 0.824 150 E CB -0.076 29.633 29.700 0.015 0.000 0.756 150 E HN 0.345 nan 8.360 nan 0.000 0.477 151 M N -0.212 119.438 119.600 0.083 0.000 2.200 151 M HA -0.064 4.416 4.480 -0.000 0.000 0.265 151 M C 2.075 178.428 176.300 0.089 0.000 1.066 151 M CA 1.615 56.983 55.300 0.113 0.000 1.127 151 M CB -0.108 32.572 32.600 0.132 0.000 1.379 151 M HN 0.024 nan 8.290 nan 0.000 0.420 152 E N 0.785 121.026 120.200 0.067 0.000 2.152 152 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 152 E C 2.055 178.692 176.600 0.061 0.000 0.983 152 E CA 1.185 57.621 56.400 0.059 0.000 0.818 152 E CB -0.180 29.547 29.700 0.044 0.000 0.758 152 E HN 0.131 nan 8.360 nan 0.000 0.467 153 R N 0.423 120.957 120.500 0.056 0.000 2.075 153 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 153 R C 2.263 178.604 176.300 0.067 0.000 1.126 153 R CA 1.385 57.514 56.100 0.049 0.000 0.963 153 R CB -0.469 29.854 30.300 0.038 0.000 0.858 153 R HN 0.368 nan 8.270 nan 0.000 0.435 154 I N -0.046 120.581 120.570 0.096 0.000 2.233 154 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 154 I C 2.798 179.038 176.117 0.204 0.000 1.093 154 I CA 1.058 62.447 61.300 0.149 0.000 1.380 154 I CB -0.352 37.746 38.000 0.163 0.000 1.067 154 I HN 0.150 nan 8.210 nan 0.000 0.413 155 R N 1.199 121.790 120.500 0.152 0.000 2.097 155 R HA -0.260 4.080 4.340 -0.000 0.000 0.236 155 R C 2.548 178.942 176.300 0.158 0.000 1.135 155 R CA 2.084 58.271 56.100 0.145 0.000 0.934 155 R CB -0.337 30.019 30.300 0.094 0.000 0.846 155 R HN 0.186 nan 8.270 nan 0.000 0.431 156 R N 0.413 120.980 120.500 0.112 0.000 2.081 156 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 156 R C 2.262 178.617 176.300 0.092 0.000 1.131 156 R CA 2.024 58.179 56.100 0.092 0.000 0.960 156 R CB -0.310 30.026 30.300 0.060 0.000 0.856 156 R HN 0.452 nan 8.270 nan 0.000 0.436 157 E N -0.465 119.779 120.200 0.073 0.000 2.085 157 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 157 E C 1.482 178.076 176.600 -0.010 0.000 0.994 157 E CA 1.422 57.822 56.400 -0.000 0.000 0.801 157 E CB -0.207 29.456 29.700 -0.061 0.000 0.743 157 E HN 0.506 nan 8.360 nan 0.000 0.453 158 Y N -0.158 120.204 120.300 0.104 0.000 2.497 158 Y HA -0.121 4.429 4.550 -0.000 0.000 0.292 158 Y C 2.151 178.205 175.900 0.257 0.000 1.137 158 Y CA 0.632 58.850 58.100 0.196 0.000 1.285 158 Y CB 0.349 38.915 38.460 0.177 0.000 0.991 158 Y HN -0.008 nan 8.280 nan 0.000 0.556 159 V N -0.793 119.288 119.914 0.279 0.000 2.453 159 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 159 V C 1.966 178.160 176.094 0.166 0.000 1.048 159 V CA 1.663 64.089 62.300 0.210 0.000 1.049 159 V CB -0.345 31.562 31.823 0.141 0.000 0.672 159 V HN 0.215 nan 8.190 nan 0.000 0.457 160 E N 0.639 120.914 120.200 0.126 0.000 2.017 160 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 160 E C 2.287 178.968 176.600 0.134 0.000 0.997 160 E CA 1.377 57.830 56.400 0.088 0.000 0.804 160 E CB -0.239 29.479 29.700 0.029 0.000 0.757 160 E HN 0.478 nan 8.360 nan 0.000 0.448 161 K N -0.506 119.993 120.400 0.165 0.000 2.103 161 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 161 K C 2.180 179.046 176.600 0.444 0.000 1.048 161 K CA 1.107 57.594 56.287 0.333 0.000 0.930 161 K CB -0.392 32.315 32.500 0.346 0.000 0.716 161 K HN 0.232 nan 8.250 nan 0.000 0.444 162 G N 1.514 110.540 108.800 0.376 0.000 2.446 162 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 162 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 162 G C 1.448 176.224 174.900 -0.208 0.000 1.168 162 G CA 0.538 45.688 45.100 0.083 0.000 0.771 162 G HN 0.208 nan 8.290 nan 0.000 0.551 163 Q N -0.771 119.019 119.800 -0.015 0.000 2.230 163 Q HA -0.021 4.318 4.340 -0.000 0.000 0.202 163 Q C 2.108 178.063 176.000 -0.074 0.000 0.963 163 Q CA 0.690 56.467 55.803 -0.044 0.000 0.866 163 Q CB -0.393 28.360 28.738 0.025 0.000 0.931 163 Q HN 0.683 nan 8.270 nan 0.000 0.452 164 Y N 0.086 120.307 120.300 -0.131 0.000 2.133 164 Y HA -0.248 4.302 4.550 -0.000 0.000 0.287 164 Y C 1.807 177.563 175.900 -0.239 0.000 1.134 164 Y CA 1.429 59.433 58.100 -0.160 0.000 1.133 164 Y CB -0.371 37.996 38.460 -0.154 0.000 0.987 164 Y HN -0.004 nan 8.280 nan 0.000 0.502 165 Y N 0.545 120.664 120.300 -0.302 0.000 2.293 165 Y HA -0.177 4.373 4.550 -0.000 0.000 0.291 165 Y C 2.582 178.109 175.900 -0.621 0.000 1.137 165 Y CA 1.832 59.652 58.100 -0.467 0.000 1.202 165 Y CB -0.331 37.750 38.460 -0.631 0.000 0.990 165 Y HN 0.088 nan 8.280 nan 0.000 0.537 166 K N 0.192 120.216 120.400 -0.626 0.000 2.057 166 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 166 K C 2.272 178.789 176.600 -0.138 0.000 1.049 166 K CA 1.108 57.239 56.287 -0.259 0.000 0.931 166 K CB -0.241 32.168 32.500 -0.151 0.000 0.714 166 K HN 0.253 nan 8.250 nan 0.000 0.440 167 A N 1.403 124.094 122.820 -0.216 0.000 1.858 167 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 167 A C 2.118 179.583 177.584 -0.198 0.000 1.190 167 A CA 1.445 53.361 52.037 -0.202 0.000 0.617 167 A CB -0.736 18.101 19.000 -0.271 0.000 0.827 167 A HN 0.311 nan 8.150 nan 0.000 0.443 168 L N -0.862 120.191 121.223 -0.283 0.000 2.042 168 L HA -0.292 4.048 4.340 -0.000 0.000 0.210 168 L C 2.854 179.689 176.870 -0.059 0.000 1.076 168 L CA 1.907 56.632 54.840 -0.192 0.000 0.749 168 L CB -0.675 41.262 42.059 -0.204 0.000 0.893 168 L HN 0.560 nan 8.230 nan 0.000 0.432 169 Q N 0.001 119.798 119.800 -0.004 0.000 2.112 169 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 169 Q C 0.932 176.938 176.000 0.011 0.000 0.987 169 Q CA 1.471 57.307 55.803 0.055 0.000 0.858 169 Q CB 0.136 28.946 28.738 0.121 0.000 0.905 169 Q HN 0.560 nan 8.270 nan 0.000 0.420 170 Q N 0.000 119.791 119.800 -0.016 0.000 2.315 170 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 170 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 170 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 170 Q HN 0.000 nan 8.270 nan 0.000 0.481