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 1kd1_1_M DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.695 174.700 -0.008 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 2 S N 1.720 117.416 115.700 -0.008 0.000 2.693 2 S HA 0.530 5.000 4.470 -0.000 0.000 0.276 2 S C 1.399 175.991 174.600 -0.013 0.000 1.192 2 S CA -0.796 57.400 58.200 -0.008 0.000 0.994 2 S CB 1.759 64.957 63.200 -0.003 0.000 1.012 2 S HN 0.814 nan 8.310 nan 0.000 0.550 3 K N 0.978 121.370 120.400 -0.013 0.000 2.009 3 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 3 K C 2.018 178.599 176.600 -0.031 0.000 1.049 3 K CA 1.515 57.789 56.287 -0.021 0.000 0.929 3 K CB -0.362 32.130 32.500 -0.013 0.000 0.714 3 K HN 0.648 nan 8.250 nan 0.000 0.440 4 K N 0.530 120.921 120.400 -0.015 0.000 2.074 4 K HA -0.210 4.109 4.320 -0.000 0.000 0.209 4 K C 2.118 178.703 176.600 -0.025 0.000 1.048 4 K CA 1.652 57.933 56.287 -0.010 0.000 0.926 4 K CB -0.132 32.380 32.500 0.021 0.000 0.713 4 K HN -0.028 nan 8.250 nan 0.000 0.444 5 K N 1.402 121.792 120.400 -0.017 0.000 2.281 5 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 5 K C 1.399 177.978 176.600 -0.034 0.000 1.046 5 K CA 1.364 57.641 56.287 -0.016 0.000 0.938 5 K CB 0.052 32.547 32.500 -0.009 0.000 0.737 5 K HN 0.048 nan 8.250 nan 0.000 0.458 6 R N -0.442 120.026 120.500 -0.053 0.000 2.334 6 R HA 0.105 4.445 4.340 -0.000 0.000 0.216 6 R C 1.131 177.361 176.300 -0.118 0.000 0.905 6 R CA -0.000 56.060 56.100 -0.066 0.000 1.064 6 R CB 0.333 30.602 30.300 -0.052 0.000 1.046 6 R HN 0.182 nan 8.270 nan 0.000 0.508 7 Q N 0.427 120.111 119.800 -0.193 0.000 2.378 7 Q HA 0.029 4.369 4.340 -0.000 0.000 0.205 7 Q C 0.339 176.128 176.000 -0.352 0.000 0.954 7 Q CA 0.613 56.160 55.803 -0.425 0.000 0.901 7 Q CB 0.182 28.410 28.738 -0.849 0.000 0.981 7 Q HN 0.053 nan 8.270 nan 0.000 0.483 8 R N 0.697 121.120 120.500 -0.129 0.000 2.402 8 R HA 0.167 4.507 4.340 -0.000 0.000 0.331 8 R C 0.842 177.135 176.300 -0.012 0.000 1.040 8 R CA 0.899 56.994 56.100 -0.008 0.000 0.980 8 R CB -0.292 30.018 30.300 0.017 0.000 0.967 8 R HN 0.456 nan 8.270 nan 0.000 0.440 9 G N 1.084 109.895 108.800 0.018 0.000 2.255 9 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.196 9 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.196 9 G C 0.726 175.630 174.900 0.006 0.000 0.998 9 G CA 0.252 45.358 45.100 0.010 0.000 0.656 9 G HN 0.564 nan 8.290 nan 0.000 0.490 10 S N 0.376 116.070 115.700 -0.010 0.000 2.562 10 S HA 0.228 4.698 4.470 -0.000 0.000 0.221 10 S C 1.632 176.264 174.600 0.053 0.000 0.975 10 S CA 1.333 59.529 58.200 -0.006 0.000 0.918 10 S CB 0.232 63.391 63.200 -0.068 0.000 0.772 10 S HN 1.561 nan 8.310 nan 0.000 0.531 11 R N 0.281 120.844 120.500 0.105 0.000 1.384 11 R HA -0.292 4.048 4.340 -0.000 0.000 0.053 11 R C 1.365 177.771 176.300 0.177 0.000 0.951 11 R CA 2.720 58.891 56.100 0.117 0.000 1.970 11 R CB -2.749 27.581 30.300 0.049 0.000 0.294 11 R HN 0.647 nan 8.270 nan 0.000 0.723 12 T N -2.534 112.113 114.554 0.155 0.000 3.081 12 T HA 0.127 4.477 4.350 -0.000 0.000 0.255 12 T C 0.561 175.401 174.700 0.232 0.000 1.113 12 T CA 0.752 62.945 62.100 0.155 0.000 1.082 12 T CB -0.289 68.641 68.868 0.104 0.000 0.939 12 T HN 0.634 nan 8.240 nan 0.000 0.506 13 H N 1.167 120.250 119.070 0.021 0.000 2.741 13 H HA -0.184 4.372 4.556 -0.000 0.000 0.305 13 H C 1.398 176.740 175.328 0.023 0.000 1.169 13 H CA 0.397 56.457 56.048 0.020 0.000 1.144 13 H CB -1.702 28.072 29.762 0.020 0.000 1.397 13 H HN 0.815 nan 8.280 nan 0.000 0.409 14 G N -1.044 107.803 108.800 0.078 0.000 2.160 14 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.251 14 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.251 14 G C 0.992 175.935 174.900 0.071 0.000 1.008 14 G CA 0.498 45.631 45.100 0.055 0.000 0.724 14 G HN 0.869 nan 8.290 nan 0.000 0.514 15 G N -0.696 108.155 108.800 0.086 0.000 3.233 15 G HA2 0.576 4.536 3.960 -0.000 0.000 0.234 15 G HA3 0.576 4.536 3.960 -0.000 0.000 0.234 15 G C 1.476 176.412 174.900 0.061 0.000 1.137 15 G CA 1.416 46.566 45.100 0.083 0.000 0.763 15 G HN 1.963 nan 8.290 nan 0.000 0.549 16 G N 0.326 109.159 108.800 0.055 0.000 2.528 16 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.262 16 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.262 16 G C 0.541 175.466 174.900 0.042 0.000 1.200 16 G CA 0.224 45.350 45.100 0.043 0.000 0.951 16 G HN 1.279 nan 8.290 nan 0.000 0.566 17 S N 0.955 116.671 115.700 0.027 0.000 2.546 17 S HA 0.146 4.616 4.470 -0.000 0.000 0.290 17 S C 1.747 176.356 174.600 0.015 0.000 1.290 17 S CA 0.933 59.153 58.200 0.034 0.000 1.069 17 S CB 0.244 63.444 63.200 -0.000 0.000 0.846 17 S HN 1.648 nan 8.310 nan 0.000 0.495 18 H N 4.428 123.485 119.070 -0.023 0.000 2.568 18 H HA 0.053 4.609 4.556 -0.000 0.000 0.281 18 H C 0.784 176.080 175.328 -0.053 0.000 1.028 18 H CA 1.234 57.263 56.048 -0.031 0.000 1.199 18 H CB -0.026 29.725 29.762 -0.019 0.000 1.352 18 H HN 0.689 nan 8.280 nan 0.000 0.605 19 K N 0.152 120.243 120.400 -0.515 0.000 2.404 19 K HA 0.036 4.356 4.320 -0.000 0.000 0.194 19 K C 1.000 177.408 176.600 -0.320 0.000 1.023 19 K CA -0.115 55.870 56.287 -0.503 0.000 1.094 19 K CB 0.436 32.726 32.500 -0.350 0.000 0.841 19 K HN 0.272 nan 8.250 nan 0.000 0.523 20 N N 1.489 120.011 118.700 -0.298 0.000 2.178 20 N HA -0.035 4.705 4.740 -0.000 0.000 0.189 20 N C 0.410 175.537 175.510 -0.638 0.000 1.048 20 N CA 0.781 53.551 53.050 -0.467 0.000 0.855 20 N CB -0.092 38.184 38.487 -0.353 0.000 1.028 20 N HN 0.001 nan 8.380 nan 0.000 0.441 21 R N 2.096 122.381 120.500 -0.359 0.000 3.491 21 R HA 0.079 4.419 4.340 -0.000 0.000 0.186 21 R C 0.711 176.944 176.300 -0.112 0.000 1.737 21 R CA 0.272 56.267 56.100 -0.175 0.000 1.218 21 R CB 0.074 30.354 30.300 -0.034 0.000 1.301 21 R HN 0.244 nan 8.270 nan 0.000 0.703 22 R N -0.305 120.120 120.500 -0.124 0.000 2.120 22 R HA 0.339 4.679 4.340 -0.000 0.000 0.117 22 R C 1.200 177.500 176.300 -0.001 0.000 1.688 22 R CA -0.271 55.792 56.100 -0.062 0.000 1.540 22 R CB -0.176 30.073 30.300 -0.085 0.000 1.245 22 R HN 0.409 nan 8.270 nan 0.000 0.482 23 G N -0.588 108.219 108.800 0.010 0.000 2.531 23 G HA2 0.316 4.276 3.960 -0.000 0.000 0.253 23 G HA3 0.316 4.276 3.960 -0.000 0.000 0.253 23 G C 0.513 175.451 174.900 0.062 0.000 1.439 23 G CA 0.191 45.309 45.100 0.031 0.000 1.056 23 G HN 0.490 nan 8.290 nan 0.000 0.555 24 A N -0.953 121.897 122.820 0.050 0.000 2.172 24 A HA 0.186 4.506 4.320 -0.000 0.000 0.216 24 A C 2.414 180.040 177.584 0.069 0.000 1.154 24 A CA 1.782 53.854 52.037 0.057 0.000 0.701 24 A CB -0.786 18.239 19.000 0.042 0.000 0.789 24 A HN 0.943 nan 8.150 nan 0.000 0.465 25 G N -1.051 107.788 108.800 0.065 0.000 2.450 25 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.220 25 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.220 25 G C 1.408 176.374 174.900 0.110 0.000 1.130 25 G CA 1.300 46.436 45.100 0.061 0.000 0.760 25 G HN 0.728 nan 8.290 nan 0.000 0.557 26 H N 0.349 119.421 119.070 0.003 0.000 2.559 26 H HA 0.206 4.762 4.556 -0.000 0.000 0.273 26 H C 2.263 177.604 175.328 0.022 0.000 1.000 26 H CA 0.543 56.595 56.048 0.006 0.000 1.195 26 H CB 0.096 29.857 29.762 -0.002 0.000 1.368 26 H HN 0.303 nan 8.280 nan 0.000 0.592 27 R N -1.291 119.230 120.500 0.035 0.000 2.437 27 R HA 0.217 4.557 4.340 -0.000 0.000 0.257 27 R C 0.843 177.174 176.300 0.051 0.000 0.927 27 R CA 0.448 56.539 56.100 -0.015 0.000 1.078 27 R CB 0.819 31.124 30.300 0.007 0.000 1.161 27 R HN 0.339 nan 8.270 nan 0.000 0.529 28 G N 1.163 110.016 108.800 0.088 0.000 2.160 28 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.251 28 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.251 28 G C 0.344 175.378 174.900 0.224 0.000 1.008 28 G CA 0.159 45.364 45.100 0.175 0.000 0.724 28 G HN 0.759 nan 8.290 nan 0.000 0.514 29 G N -1.923 106.947 108.800 0.117 0.000 2.440 29 G HA2 0.379 4.339 3.960 -0.000 0.000 0.684 29 G HA3 0.379 4.339 3.960 -0.000 0.000 0.684 29 G C -0.565 174.374 174.900 0.065 0.000 1.309 29 G CA 0.043 45.201 45.100 0.096 0.000 0.931 29 G HN 0.904 nan 8.290 nan 0.000 0.612 30 R N 0.460 120.989 120.500 0.049 0.000 2.390 30 R HA 0.589 4.929 4.340 -0.000 0.000 0.291 30 R C 1.584 177.904 176.300 0.033 0.000 1.070 30 R CA 2.058 58.180 56.100 0.036 0.000 1.014 30 R CB 0.728 31.045 30.300 0.029 0.000 1.007 30 R HN 2.446 nan 8.270 nan 0.000 0.466 31 G N 2.842 111.659 108.800 0.030 0.000 2.629 31 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.313 31 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.313 31 G C 0.082 175.005 174.900 0.040 0.000 1.217 31 G CA 0.531 45.649 45.100 0.030 0.000 0.994 31 G HN 0.661 nan 8.290 nan 0.000 0.549 32 D N 2.494 122.918 120.400 0.040 0.000 2.370 32 D HA 0.472 5.111 4.640 -0.000 0.000 0.230 32 D C 1.295 177.580 176.300 -0.026 0.000 1.143 32 D CA 0.808 54.837 54.000 0.049 0.000 0.834 32 D CB -0.348 40.496 40.800 0.074 0.000 0.944 32 D HN 0.829 nan 8.370 nan 0.000 0.504 33 A N -0.216 122.598 122.820 -0.009 0.000 2.548 33 A HA 0.394 4.714 4.320 -0.000 0.000 0.247 33 A C 1.596 179.116 177.584 -0.107 0.000 1.067 33 A CA 0.793 52.823 52.037 -0.012 0.000 0.757 33 A CB 0.013 19.045 19.000 0.053 0.000 0.996 33 A HN 0.386 nan 8.150 nan 0.000 0.504 34 G N 2.462 111.171 108.800 -0.151 0.000 2.159 34 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.256 34 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.256 34 G C 0.826 175.459 174.900 -0.444 0.000 0.977 34 G CA 0.879 45.730 45.100 -0.415 0.000 0.652 34 G HN 1.560 nan 8.290 nan 0.000 0.531 35 R N 0.959 121.199 120.500 -0.433 0.000 2.355 35 R HA 0.041 4.381 4.340 -0.000 0.000 0.219 35 R C 1.570 177.637 176.300 -0.388 0.000 1.107 35 R CA 2.203 57.845 56.100 -0.763 0.000 1.021 35 R CB -0.360 29.441 30.300 -0.831 0.000 0.852 35 R HN 0.502 nan 8.270 nan 0.000 0.475 36 D N -1.628 118.651 120.400 -0.201 0.000 2.498 36 D HA 0.086 4.726 4.640 -0.000 0.000 0.223 36 D C 0.731 177.006 176.300 -0.042 0.000 1.125 36 D CA -0.126 53.821 54.000 -0.089 0.000 0.835 36 D CB 0.245 40.997 40.800 -0.080 0.000 1.086 36 D HN 0.011 nan 8.370 nan 0.000 0.510 37 K N 0.618 120.999 120.400 -0.032 0.000 3.784 37 K HA 0.114 4.434 4.320 -0.000 0.000 0.226 37 K C 2.001 178.696 176.600 0.158 0.000 1.180 37 K CA 0.316 56.647 56.287 0.074 0.000 1.557 37 K CB -0.763 31.846 32.500 0.182 0.000 2.225 37 K HN 0.157 nan 8.250 nan 0.000 0.479 38 H N 1.199 120.314 119.070 0.075 0.000 2.502 38 H HA 0.144 4.700 4.556 -0.000 0.000 0.283 38 H C -0.140 175.214 175.328 0.043 0.000 1.015 38 H CA 0.741 56.837 56.048 0.081 0.000 1.298 38 H CB 0.130 29.926 29.762 0.056 0.000 1.411 38 H HN 0.338 nan 8.280 nan 0.000 0.556 39 E N 0.983 120.983 120.200 -0.333 0.000 2.989 39 E HA 0.113 4.463 4.350 -0.000 0.000 0.207 39 E C 0.362 176.834 176.600 -0.214 0.000 0.989 39 E CA -0.476 55.799 56.400 -0.209 0.000 1.186 39 E CB -0.090 29.505 29.700 -0.176 0.000 1.141 39 E HN 0.405 nan 8.360 nan 0.000 0.454 40 F N 0.159 119.943 119.950 -0.277 0.000 2.216 40 F HA -0.061 4.466 4.527 -0.000 0.000 0.300 40 F C 1.065 176.852 175.800 -0.022 0.000 1.085 40 F CA 0.339 58.202 58.000 -0.229 0.000 1.326 40 F CB -0.750 38.092 39.000 -0.264 0.000 1.027 40 F HN 0.023 nan 8.300 nan 0.000 0.497 41 H N 2.811 121.395 119.070 -0.809 0.000 3.209 41 H HA -0.106 4.450 4.556 -0.000 0.000 0.297 41 H C 0.511 175.789 175.328 -0.083 0.000 0.936 41 H CA 0.968 56.709 56.048 -0.511 0.000 1.392 41 H CB -0.638 28.796 29.762 -0.546 0.000 1.349 41 H HN 0.543 nan 8.280 nan 0.000 0.568 42 N N 1.070 119.821 118.700 0.085 0.000 2.747 42 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 42 N C -1.015 174.450 175.510 -0.075 0.000 1.107 42 N CA 0.340 53.396 53.050 0.009 0.000 0.707 42 N CB -1.090 37.367 38.487 -0.049 0.000 1.054 42 N HN 0.629 nan 8.380 nan 0.000 0.555 43 H N 0.246 119.336 119.070 0.032 0.000 2.529 43 H HA 0.300 4.856 4.556 -0.000 0.000 0.348 43 H C -0.254 175.098 175.328 0.039 0.000 1.079 43 H CA -0.626 55.438 56.048 0.026 0.000 1.198 43 H CB 1.001 30.779 29.762 0.026 0.000 1.521 43 H HN 0.102 nan 8.280 nan 0.000 0.514 44 E N 4.651 124.919 120.200 0.113 0.000 2.442 44 E HA 0.018 4.368 4.350 -0.000 0.000 0.262 44 E C -1.861 174.798 176.600 0.097 0.000 1.004 44 E CA -1.442 55.007 56.400 0.082 0.000 0.928 44 E CB 0.360 30.088 29.700 0.047 0.000 0.937 44 E HN 0.463 nan 8.360 nan 0.000 0.446 45 P HA -0.052 nan 4.420 nan 0.000 0.270 45 P C -0.410 176.910 177.300 0.034 0.000 1.227 45 P CA 0.235 63.365 63.100 0.050 0.000 0.788 45 P CB 0.578 32.297 31.700 0.032 0.000 0.926 46 L N 0.420 121.652 121.223 0.016 0.000 2.436 46 L HA 0.625 4.965 4.340 -0.000 0.000 0.265 46 L C 1.233 178.108 176.870 0.007 0.000 1.168 46 L CA 0.448 55.293 54.840 0.008 0.000 0.815 46 L CB 0.176 42.231 42.059 -0.008 0.000 1.109 46 L HN 0.818 nan 8.230 nan 0.000 0.462 47 G N 1.411 110.216 108.800 0.009 0.000 2.347 47 G HA2 0.005 3.965 3.960 -0.000 0.000 0.477 47 G HA3 0.005 3.965 3.960 -0.000 0.000 0.477 47 G C -1.626 173.283 174.900 0.014 0.000 1.349 47 G CA -0.962 44.144 45.100 0.009 0.000 1.000 47 G HN 0.452 nan 8.290 nan 0.000 0.605 48 K N -0.594 119.815 120.400 0.016 0.000 2.123 48 K HA 0.799 5.119 4.320 -0.000 0.000 0.248 48 K C -0.377 176.240 176.600 0.028 0.000 0.969 48 K CA -0.627 55.673 56.287 0.023 0.000 0.882 48 K CB 1.894 34.410 32.500 0.025 0.000 1.080 48 K HN 0.638 nan 8.250 nan 0.000 0.441 49 S N 0.369 116.091 115.700 0.036 0.000 2.603 49 S HA 0.570 5.040 4.470 -0.000 0.000 0.274 49 S C -0.340 174.299 174.600 0.065 0.000 1.168 49 S CA 0.273 58.499 58.200 0.044 0.000 0.963 49 S CB 0.841 64.060 63.200 0.032 0.000 1.078 49 S HN 0.979 nan 8.310 nan 0.000 0.477 50 G N 3.565 112.425 108.800 0.100 0.000 2.601 50 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.252 50 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.252 50 G C -0.518 174.539 174.900 0.263 0.000 1.294 50 G CA 0.496 45.706 45.100 0.183 0.000 0.912 50 G HN 1.977 nan 8.290 nan 0.000 0.574 51 F N -2.120 117.830 119.950 0.001 0.000 2.711 51 F HA 0.890 5.417 4.527 -0.000 0.000 0.313 51 F C -0.691 175.109 175.800 0.000 0.000 1.141 51 F CA -1.393 56.608 58.000 0.001 0.000 0.941 51 F CB 1.394 40.395 39.000 0.001 0.000 1.349 51 F HN 0.621 nan 8.300 nan 0.000 0.464 52 K N 1.399 121.680 120.400 -0.197 0.000 2.375 52 K HA 0.535 4.855 4.320 -0.000 0.000 0.249 52 K C -1.199 175.283 176.600 -0.197 0.000 0.942 52 K CA -1.060 55.020 56.287 -0.346 0.000 0.806 52 K CB 2.685 35.096 32.500 -0.149 0.000 1.227 52 K HN 0.593 nan 8.250 nan 0.000 0.430 53 R N 2.115 122.474 120.500 -0.235 0.000 2.459 53 R HA 0.265 4.605 4.340 -0.000 0.000 0.281 53 R C -2.204 174.084 176.300 -0.020 0.000 1.050 53 R CA -1.857 54.221 56.100 -0.038 0.000 1.055 53 R CB 0.363 30.640 30.300 -0.038 0.000 1.045 53 R HN 0.423 nan 8.270 nan 0.000 0.495 54 P HA -0.105 nan 4.420 nan 0.000 0.264 54 P C -0.168 177.127 177.300 -0.008 0.000 1.183 54 P CA 0.362 63.467 63.100 0.008 0.000 0.763 54 P CB 0.642 32.355 31.700 0.021 0.000 0.807 55 Q N 2.663 122.454 119.800 -0.015 0.000 2.156 55 Q HA -0.229 4.111 4.340 -0.000 0.000 0.211 55 Q C 1.589 177.579 176.000 -0.017 0.000 0.995 55 Q CA 2.132 57.922 55.803 -0.022 0.000 0.877 55 Q CB -0.398 28.328 28.738 -0.020 0.000 0.920 55 Q HN 0.634 nan 8.270 nan 0.000 0.416 56 K N -0.154 120.241 120.400 -0.008 0.000 2.522 56 K HA 0.091 4.411 4.320 -0.000 0.000 0.194 56 K C 0.684 177.284 176.600 0.000 0.000 1.026 56 K CA 0.336 56.620 56.287 -0.005 0.000 1.119 56 K CB 0.584 33.083 32.500 -0.001 0.000 0.856 56 K HN -0.036 nan 8.250 nan 0.000 0.513 57 V N 0.892 120.807 119.914 0.001 0.000 3.276 57 V HA 0.084 4.204 4.120 -0.000 0.000 0.319 57 V C -0.089 176.007 176.094 0.003 0.000 1.427 57 V CA -0.243 62.063 62.300 0.010 0.000 1.102 57 V CB -0.058 31.778 31.823 0.021 0.000 1.020 57 V HN 0.312 nan 8.190 nan 0.000 0.456 58 Q N 0.907 120.700 119.800 -0.012 0.000 2.256 58 Q HA 0.502 4.842 4.340 -0.000 0.000 0.257 58 Q C -0.576 175.403 176.000 -0.033 0.000 0.936 58 Q CA -0.155 55.632 55.803 -0.025 0.000 0.903 58 Q CB 2.105 30.819 28.738 -0.041 0.000 1.263 58 Q HN 0.479 nan 8.270 nan 0.000 0.440 59 E N 1.775 121.950 120.200 -0.041 0.000 2.166 59 E HA 0.172 4.522 4.350 -0.000 0.000 0.275 59 E C -1.076 175.438 176.600 -0.144 0.000 0.941 59 E CA -0.395 55.960 56.400 -0.076 0.000 0.784 59 E CB 1.682 31.361 29.700 -0.035 0.000 1.115 59 E HN 0.393 nan 8.360 nan 0.000 0.399 60 E N 2.486 122.574 120.200 -0.188 0.000 2.102 60 E HA 0.398 4.748 4.350 -0.000 0.000 0.263 60 E C -1.290 175.101 176.600 -0.348 0.000 0.894 60 E CA -0.665 55.609 56.400 -0.210 0.000 0.746 60 E CB 0.945 30.562 29.700 -0.138 0.000 1.129 60 E HN 0.560 nan 8.360 nan 0.000 0.416 61 A N 3.485 126.046 122.820 -0.432 0.000 2.362 61 A HA 0.551 4.871 4.320 -0.000 0.000 0.276 61 A C 0.021 177.448 177.584 -0.262 0.000 1.153 61 A CA -0.121 51.572 52.037 -0.573 0.000 0.813 61 A CB 0.759 19.464 19.000 -0.492 0.000 1.081 61 A HN 0.662 nan 8.150 nan 0.000 0.507 62 A N 3.348 126.048 122.820 -0.200 0.000 2.310 62 A HA 0.585 4.905 4.320 -0.000 0.000 0.300 62 A C 0.749 178.297 177.584 -0.060 0.000 1.269 62 A CA 0.242 52.219 52.037 -0.100 0.000 0.909 62 A CB -0.424 18.532 19.000 -0.072 0.000 1.144 62 A HN 1.317 nan 8.150 nan 0.000 0.540 63 T N 0.194 114.717 114.554 -0.051 0.000 2.948 63 T HA 0.783 5.133 4.350 -0.000 0.000 0.285 63 T C -0.248 174.434 174.700 -0.031 0.000 1.019 63 T CA -0.724 61.356 62.100 -0.035 0.000 1.013 63 T CB 1.260 70.112 68.868 -0.026 0.000 1.117 63 T HN 0.979 nan 8.240 nan 0.000 0.533 64 I N 0.223 120.777 120.570 -0.027 0.000 2.752 64 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 64 I C -1.810 174.302 176.117 -0.008 0.000 1.507 64 I CA -0.752 60.537 61.300 -0.019 0.000 1.038 64 I CB 2.059 40.047 38.000 -0.021 0.000 1.390 64 I HN 0.715 nan 8.210 nan 0.000 0.435 65 D N 6.122 126.522 120.400 0.000 0.000 2.225 65 D HA 0.197 4.837 4.640 -0.000 0.000 0.249 65 D C 1.400 177.711 176.300 0.019 0.000 1.052 65 D CA -0.164 53.843 54.000 0.012 0.000 0.909 65 D CB 2.473 43.279 40.800 0.010 0.000 1.186 65 D HN 0.488 nan 8.370 nan 0.000 0.431 66 V N 1.885 121.819 119.914 0.034 0.000 2.439 66 V HA -0.308 3.812 4.120 -0.000 0.000 0.253 66 V C 2.270 178.381 176.094 0.028 0.000 1.074 66 V CA 1.883 64.209 62.300 0.043 0.000 1.076 66 V CB -0.782 31.074 31.823 0.056 0.000 0.664 66 V HN 0.629 nan 8.190 nan 0.000 0.461 67 R N 0.680 121.191 120.500 0.018 0.000 2.117 67 R HA -0.249 4.090 4.340 -0.000 0.000 0.243 67 R C 2.409 178.713 176.300 0.007 0.000 1.143 67 R CA 2.214 58.320 56.100 0.010 0.000 0.968 67 R CB -0.412 29.891 30.300 0.005 0.000 0.863 67 R HN 0.790 nan 8.270 nan 0.000 0.444 68 E N 0.420 120.622 120.200 0.004 0.000 2.028 68 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 68 E C 2.096 178.692 176.600 -0.006 0.000 0.984 68 E CA 1.266 57.665 56.400 -0.003 0.000 0.800 68 E CB -0.075 29.622 29.700 -0.005 0.000 0.758 68 E HN 0.409 nan 8.360 nan 0.000 0.448 69 I N 1.306 121.875 120.570 -0.001 0.000 2.069 69 I HA -0.326 3.844 4.170 -0.000 0.000 0.237 69 I C 2.408 178.510 176.117 -0.024 0.000 1.053 69 I CA 1.932 63.227 61.300 -0.008 0.000 1.311 69 I CB -0.500 37.508 38.000 0.014 0.000 1.030 69 I HN 0.207 nan 8.210 nan 0.000 0.398 70 D N 0.779 121.183 120.400 0.008 0.000 2.133 70 D HA -0.238 4.402 4.640 -0.000 0.000 0.195 70 D C 2.032 178.357 176.300 0.042 0.000 0.997 70 D CA 1.522 55.551 54.000 0.049 0.000 0.840 70 D CB -0.004 40.839 40.800 0.072 0.000 0.947 70 D HN 0.349 nan 8.370 nan 0.000 0.452 71 E N -0.772 119.437 120.200 0.015 0.000 2.333 71 E HA -0.086 4.264 4.350 -0.000 0.000 0.198 71 E C 0.446 177.033 176.600 -0.022 0.000 1.007 71 E CA 0.531 56.938 56.400 0.011 0.000 0.845 71 E CB 0.008 29.709 29.700 0.002 0.000 0.766 71 E HN 0.407 nan 8.360 nan 0.000 0.507 72 N N 0.449 119.115 118.700 -0.057 0.000 2.416 72 N HA 0.022 4.762 4.740 -0.000 0.000 0.267 72 N C 1.359 176.771 175.510 -0.163 0.000 1.294 72 N CA 0.177 53.176 53.050 -0.085 0.000 0.891 72 N CB 1.276 39.731 38.487 -0.054 0.000 1.238 72 N HN 0.024 nan 8.380 nan 0.000 0.508 73 V N -0.629 119.108 119.914 -0.294 0.000 2.261 73 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 73 V C 2.695 178.482 176.094 -0.512 0.000 1.047 73 V CA 2.316 64.281 62.300 -0.559 0.000 1.015 73 V CB -1.727 29.424 31.823 -1.120 0.000 0.642 73 V HN 0.309 nan 8.190 nan 0.000 0.446 74 T N 0.450 114.736 114.554 -0.447 0.000 2.684 74 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 74 T C 1.945 176.603 174.700 -0.071 0.000 1.036 74 T CA 2.194 64.190 62.100 -0.174 0.000 1.148 74 T CB -1.015 67.797 68.868 -0.095 0.000 0.863 74 T HN 0.511 nan 8.240 nan 0.000 0.436 75 L N 0.232 121.405 121.223 -0.083 0.000 2.265 75 L HA 0.156 4.496 4.340 -0.000 0.000 0.215 75 L C 1.772 178.623 176.870 -0.032 0.000 1.117 75 L CA 0.775 55.590 54.840 -0.042 0.000 0.782 75 L CB -0.840 41.194 42.059 -0.041 0.000 0.914 75 L HN 0.277 nan 8.230 nan 0.000 0.441 76 L N 0.774 121.967 121.223 -0.050 0.000 2.955 76 L HA 0.177 4.517 4.340 -0.000 0.000 0.238 76 L C 2.047 178.928 176.870 0.018 0.000 1.359 76 L CA -0.472 54.355 54.840 -0.021 0.000 1.214 76 L CB -0.152 41.885 42.059 -0.037 0.000 1.600 76 L HN 0.127 nan 8.230 nan 0.000 0.442 77 A N 0.777 123.612 122.820 0.025 0.000 1.997 77 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 77 A C 2.020 179.630 177.584 0.045 0.000 1.172 77 A CA 1.721 53.788 52.037 0.049 0.000 0.645 77 A CB -0.180 18.841 19.000 0.034 0.000 0.813 77 A HN 0.538 nan 8.150 nan 0.000 0.454 78 A N -0.348 122.490 122.820 0.030 0.000 2.543 78 A HA 0.378 4.698 4.320 -0.000 0.000 0.258 78 A C -0.309 177.294 177.584 0.032 0.000 1.391 78 A CA 0.019 52.072 52.037 0.026 0.000 1.066 78 A CB -0.278 18.732 19.000 0.016 0.000 0.972 78 A HN 0.363 nan 8.150 nan 0.000 0.560 79 D N 0.259 120.689 120.400 0.050 0.000 2.861 79 D HA 0.150 4.790 4.640 -0.000 0.000 0.216 79 D C -1.492 174.862 176.300 0.090 0.000 1.323 79 D CA -0.438 53.598 54.000 0.061 0.000 0.917 79 D CB 1.131 41.965 40.800 0.056 0.000 1.582 79 D HN 0.164 nan 8.370 nan 0.000 0.576 80 D N 0.502 120.940 120.400 0.064 0.000 3.595 80 D HA -0.087 4.553 4.640 -0.000 0.000 0.171 80 D C -0.379 175.957 176.300 0.060 0.000 1.006 80 D CA 1.171 55.202 54.000 0.051 0.000 0.660 80 D CB 0.565 41.390 40.800 0.043 0.000 1.108 80 D HN -0.056 nan 8.370 nan 0.000 0.529 81 V N 1.180 121.078 119.914 -0.027 0.000 2.656 81 V HA 0.852 4.972 4.120 -0.000 0.000 0.307 81 V C 0.483 176.473 176.094 -0.173 0.000 1.051 81 V CA -0.330 61.860 62.300 -0.184 0.000 0.893 81 V CB 1.587 33.270 31.823 -0.234 0.000 0.999 81 V HN 0.776 nan 8.190 nan 0.000 0.426 82 A N 2.794 125.479 122.820 -0.224 0.000 4.015 82 A HA 0.949 5.269 4.320 -0.000 0.000 0.233 82 A C 0.336 177.831 177.584 -0.148 0.000 0.909 82 A CA 0.235 52.189 52.037 -0.139 0.000 0.683 82 A CB -0.074 18.883 19.000 -0.072 0.000 1.540 82 A HN 1.157 nan 8.150 nan 0.000 0.809 90 R N 1.774 122.391 120.500 0.196 0.000 2.483 90 R HA 0.787 5.127 4.340 -0.000 0.000 0.303 90 R C -2.403 173.966 176.300 0.115 0.000 0.987 90 R CA -0.553 55.619 56.100 0.121 0.000 0.881 90 R CB 2.097 32.438 30.300 0.067 0.000 1.177 90 R HN 0.664 nan 8.270 nan 0.000 0.451 91 V N 4.110 124.087 119.914 0.105 0.000 2.638 91 V HA 0.299 4.419 4.120 -0.000 0.000 0.306 91 V C -1.123 175.017 176.094 0.077 0.000 1.052 91 V CA -0.754 61.595 62.300 0.081 0.000 0.885 91 V CB 1.962 33.824 31.823 0.065 0.000 0.999 91 V HN 0.777 nan 8.190 nan 0.000 0.424 92 D N 5.140 125.576 120.400 0.061 0.000 2.365 92 D HA 0.164 4.804 4.640 -0.000 0.000 0.237 92 D C 1.178 177.503 176.300 0.041 0.000 1.190 92 D CA 0.046 54.080 54.000 0.057 0.000 0.867 92 D CB 1.821 42.648 40.800 0.044 0.000 1.050 92 D HN 0.399 nan 8.370 nan 0.000 0.491 93 V N 5.588 125.526 119.914 0.041 0.000 2.317 93 V HA -0.310 3.810 4.120 -0.000 0.000 0.251 93 V C 2.501 178.596 176.094 0.000 0.000 1.065 93 V CA 1.758 64.065 62.300 0.012 0.000 1.049 93 V CB -0.549 31.261 31.823 -0.022 0.000 0.651 93 V HN 0.586 nan 8.190 nan 0.000 0.450 94 R N 0.142 120.644 120.500 0.003 0.000 2.170 94 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 94 R C 1.774 178.077 176.300 0.005 0.000 1.145 94 R CA 1.659 57.761 56.100 0.004 0.000 0.984 94 R CB -0.354 29.953 30.300 0.012 0.000 0.869 94 R HN 0.617 nan 8.270 nan 0.000 0.455 95 D N -0.627 119.778 120.400 0.010 0.000 2.350 95 D HA -0.006 4.634 4.640 -0.000 0.000 0.213 95 D C 1.461 177.764 176.300 0.005 0.000 1.031 95 D CA 0.561 54.567 54.000 0.009 0.000 0.861 95 D CB 0.588 41.397 40.800 0.015 0.000 0.926 95 D HN 0.080 nan 8.370 nan 0.000 0.520 96 V N 0.436 120.351 119.914 0.003 0.000 2.521 96 V HA -0.015 4.105 4.120 -0.000 0.000 0.239 96 V C 1.208 177.298 176.094 -0.007 0.000 1.053 96 V CA 0.290 62.589 62.300 -0.002 0.000 1.073 96 V CB 0.090 31.912 31.823 -0.002 0.000 0.746 96 V HN -0.106 nan 8.190 nan 0.000 0.476 97 V N 2.183 122.091 119.914 -0.011 0.000 2.617 97 V HA -0.004 4.116 4.120 -0.000 0.000 0.304 97 V C 0.432 176.517 176.094 -0.015 0.000 1.040 97 V CA 0.180 62.470 62.300 -0.016 0.000 1.149 97 V CB -0.206 31.604 31.823 -0.022 0.000 0.914 97 V HN 0.514 nan 8.190 nan 0.000 0.487 98 E N 3.240 123.429 120.200 -0.017 0.000 2.349 98 E HA 0.344 4.694 4.350 -0.000 0.000 0.262 98 E C 0.442 177.029 176.600 -0.022 0.000 1.088 98 E CA -0.242 56.148 56.400 -0.017 0.000 0.899 98 E CB 0.424 30.115 29.700 -0.016 0.000 1.044 98 E HN 0.777 nan 8.360 nan 0.000 0.420 99 E N -0.844 119.343 120.200 -0.022 0.000 3.628 99 E HA -0.287 4.063 4.350 -0.000 0.000 0.309 99 E C 0.330 176.912 176.600 -0.031 0.000 0.839 99 E CA 0.565 56.948 56.400 -0.028 0.000 1.123 99 E CB -1.564 28.115 29.700 -0.034 0.000 1.568 99 E HN 0.524 nan 8.360 nan 0.000 0.440 100 A N 0.218 123.024 122.820 -0.024 0.000 2.261 100 A HA -0.065 4.255 4.320 -0.000 0.000 0.208 100 A C 1.364 178.940 177.584 -0.015 0.000 1.223 100 A CA 0.935 52.960 52.037 -0.020 0.000 0.833 100 A CB 0.097 19.090 19.000 -0.012 0.000 0.830 100 A HN 0.304 nan 8.150 nan 0.000 0.483 101 D N -0.033 120.357 120.400 -0.018 0.000 2.840 101 D HA -0.074 4.566 4.640 -0.000 0.000 0.277 101 D C 0.505 176.794 176.300 -0.019 0.000 1.066 101 D CA 0.796 54.788 54.000 -0.013 0.000 0.979 101 D CB -0.341 40.453 40.800 -0.011 0.000 1.157 101 D HN 0.629 nan 8.370 nan 0.000 0.466 102 D N 1.433 121.817 120.400 -0.026 0.000 2.332 102 D HA 0.117 4.757 4.640 -0.000 0.000 0.244 102 D C 0.211 176.481 176.300 -0.049 0.000 1.136 102 D CA -0.034 53.946 54.000 -0.032 0.000 0.884 102 D CB 0.159 40.940 40.800 -0.031 0.000 0.906 102 D HN -0.053 nan 8.370 nan 0.000 0.520 103 A N 0.468 123.256 122.820 -0.054 0.000 2.324 103 A HA 0.179 4.499 4.320 -0.000 0.000 0.330 103 A C 0.775 178.308 177.584 -0.084 0.000 1.165 103 A CA -0.670 51.313 52.037 -0.091 0.000 0.813 103 A CB 1.385 20.328 19.000 -0.094 0.000 1.197 103 A HN -0.054 nan 8.150 nan 0.000 0.484 104 D N 0.035 120.347 120.400 -0.147 0.000 2.312 104 D HA 0.018 4.657 4.640 -0.000 0.000 0.211 104 D C -0.466 175.853 176.300 0.032 0.000 0.964 104 D CA 1.686 55.635 54.000 -0.086 0.000 0.877 104 D CB 0.024 40.745 40.800 -0.132 0.000 0.924 104 D HN 0.593 nan 8.370 nan 0.000 0.515 105 Y N -3.821 116.461 120.300 -0.029 0.000 2.879 105 Y HA 0.301 4.851 4.550 -0.000 0.000 0.385 105 Y C -1.852 174.014 175.900 -0.056 0.000 1.153 105 Y CA -1.497 56.580 58.100 -0.039 0.000 1.245 105 Y CB 0.324 38.763 38.460 -0.036 0.000 1.472 105 Y HN -0.331 nan 8.280 nan 0.000 0.490 106 V N 2.706 122.760 119.914 0.235 0.000 2.427 106 V HA 0.579 4.699 4.120 -0.000 0.000 0.286 106 V C -0.308 175.826 176.094 0.067 0.000 1.034 106 V CA -0.722 61.632 62.300 0.090 0.000 0.893 106 V CB 1.315 33.138 31.823 -0.001 0.000 0.982 106 V HN 0.748 nan 8.190 nan 0.000 0.452 107 K N 3.613 124.027 120.400 0.022 0.000 2.397 107 K HA 0.677 4.997 4.320 -0.000 0.000 0.253 107 K C -1.529 174.983 176.600 -0.146 0.000 0.932 107 K CA -0.572 55.670 56.287 -0.074 0.000 0.795 107 K CB 2.178 34.737 32.500 0.098 0.000 1.159 107 K HN 0.470 nan 8.250 nan 0.000 0.424 108 V N 6.050 125.786 119.914 -0.296 0.000 2.383 108 V HA 0.326 4.446 4.120 -0.000 0.000 0.275 108 V C -0.082 175.997 176.094 -0.025 0.000 1.036 108 V CA -0.645 61.560 62.300 -0.158 0.000 0.889 108 V CB 0.964 32.680 31.823 -0.177 0.000 0.985 108 V HN 0.684 nan 8.190 nan 0.000 0.459 109 L N 3.686 124.915 121.223 0.009 0.000 2.331 109 L HA 0.633 4.973 4.340 -0.000 0.000 0.275 109 L C 1.060 177.959 176.870 0.048 0.000 1.022 109 L CA -0.516 54.344 54.840 0.034 0.000 0.812 109 L CB 1.573 43.644 42.059 0.019 0.000 1.257 109 L HN 0.722 nan 8.230 nan 0.000 0.435 110 G N 1.596 110.428 108.800 0.053 0.000 3.860 110 G HA2 0.487 4.447 3.960 -0.000 0.000 0.269 110 G HA3 0.487 4.447 3.960 -0.000 0.000 0.269 110 G C -0.045 174.874 174.900 0.032 0.000 1.112 110 G CA -0.101 45.029 45.100 0.049 0.000 1.674 110 G HN 0.617 nan 8.290 nan 0.000 0.628 111 A N 0.603 123.438 122.820 0.025 0.000 2.276 111 A HA 0.939 5.258 4.320 -0.000 0.000 0.316 111 A C 0.838 178.430 177.584 0.013 0.000 1.229 111 A CA 0.281 52.327 52.037 0.016 0.000 0.851 111 A CB 0.713 19.720 19.000 0.011 0.000 1.165 111 A HN 1.989 nan 8.150 nan 0.000 0.513 112 G N 1.630 110.435 108.800 0.009 0.000 2.500 112 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.209 112 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.209 112 G C -0.528 174.373 174.900 0.002 0.000 1.283 112 G CA -0.177 44.925 45.100 0.004 0.000 0.960 112 G HN 0.987 nan 8.290 nan 0.000 0.528 113 Q N -1.595 118.202 119.800 -0.005 0.000 2.252 113 Q HA 0.728 5.068 4.340 -0.000 0.000 0.256 113 Q C -0.595 175.397 176.000 -0.014 0.000 1.020 113 Q CA -0.942 54.853 55.803 -0.013 0.000 0.913 113 Q CB 2.527 31.249 28.738 -0.027 0.000 1.286 113 Q HN 0.754 nan 8.270 nan 0.000 0.480 114 V N 1.351 121.250 119.914 -0.024 0.000 2.462 114 V HA 0.313 4.433 4.120 -0.000 0.000 0.288 114 V C -0.223 175.824 176.094 -0.078 0.000 1.020 114 V CA -0.601 61.686 62.300 -0.021 0.000 0.857 114 V CB 1.195 33.028 31.823 0.016 0.000 1.013 114 V HN 0.698 nan 8.190 nan 0.000 0.431 115 R N 1.918 122.296 120.500 -0.204 0.000 2.427 115 R HA 0.347 4.687 4.340 -0.000 0.000 0.262 115 R C 0.018 176.027 176.300 -0.484 0.000 0.943 115 R CA -0.036 55.855 56.100 -0.347 0.000 1.081 115 R CB 0.251 30.291 30.300 -0.433 0.000 1.166 115 R HN 0.677 nan 8.270 nan 0.000 0.534 116 H N 0.564 119.655 119.070 0.035 0.000 2.894 116 H HA 0.189 4.744 4.556 -0.000 0.000 0.368 116 H C -0.581 174.806 175.328 0.098 0.000 1.181 116 H CA -1.019 55.080 56.048 0.084 0.000 1.146 116 H CB 1.376 31.182 29.762 0.073 0.000 1.839 116 H HN 0.106 nan 8.280 nan 0.000 0.557 117 E N 2.202 122.569 120.200 0.279 0.000 2.180 117 E HA 0.435 4.785 4.350 -0.000 0.000 0.283 117 E C -0.515 176.215 176.600 0.216 0.000 1.061 117 E CA -0.279 56.227 56.400 0.178 0.000 0.861 117 E CB 0.847 30.623 29.700 0.126 0.000 1.056 117 E HN 0.225 nan 8.360 nan 0.000 0.407 118 L N 2.640 123.956 121.223 0.155 0.000 2.362 118 L HA 0.432 4.772 4.340 -0.000 0.000 0.271 118 L C -0.314 176.615 176.870 0.098 0.000 1.002 118 L CA -0.913 54.017 54.840 0.151 0.000 0.818 118 L CB 2.397 44.537 42.059 0.135 0.000 1.298 118 L HN 0.493 nan 8.230 nan 0.000 0.420 119 T N 3.976 118.591 114.554 0.101 0.000 2.874 119 T HA 0.531 4.881 4.350 -0.000 0.000 0.321 119 T C -0.268 174.487 174.700 0.091 0.000 1.075 119 T CA -0.316 61.824 62.100 0.067 0.000 0.966 119 T CB 0.329 69.230 68.868 0.055 0.000 1.001 119 T HN 0.246 nan 8.240 nan 0.000 0.476 120 L N 4.479 125.763 121.223 0.101 0.000 2.295 120 L HA 0.612 4.952 4.340 -0.000 0.000 0.285 120 L C -0.242 176.784 176.870 0.261 0.000 1.035 120 L CA -0.876 54.080 54.840 0.193 0.000 0.806 120 L CB 1.454 43.698 42.059 0.310 0.000 1.214 120 L HN 0.494 nan 8.230 nan 0.000 0.426 121 I N 3.238 123.951 120.570 0.239 0.000 2.382 121 I HA 0.655 4.825 4.170 -0.000 0.000 0.285 121 I C -0.007 176.232 176.117 0.203 0.000 1.007 121 I CA -0.123 61.321 61.300 0.239 0.000 1.142 121 I CB 1.595 39.670 38.000 0.126 0.000 1.289 121 I HN 0.706 nan 8.210 nan 0.000 0.453 122 A N 4.564 127.533 122.820 0.249 0.000 2.564 122 A HA 0.493 4.813 4.320 -0.000 0.000 0.288 122 A C -0.091 177.440 177.584 -0.087 0.000 1.164 122 A CA -0.552 51.418 52.037 -0.112 0.000 0.712 122 A CB 1.363 19.977 19.000 -0.643 0.000 1.303 122 A HN 0.605 nan 8.150 nan 0.000 0.418 123 D N -0.252 120.052 120.400 -0.160 0.000 2.249 123 D HA 0.114 4.754 4.640 -0.000 0.000 0.205 123 D C -0.461 175.706 176.300 -0.221 0.000 0.962 123 D CA 1.606 55.527 54.000 -0.131 0.000 0.860 123 D CB 0.414 41.160 40.800 -0.089 0.000 0.955 123 D HN 0.565 nan 8.370 nan 0.000 0.505 124 D N -1.707 118.476 120.400 -0.362 0.000 2.663 124 D HA 0.335 4.975 4.640 -0.000 0.000 0.233 124 D C -1.704 174.302 176.300 -0.490 0.000 1.240 124 D CA -0.563 53.278 54.000 -0.266 0.000 0.774 124 D CB 1.141 41.786 40.800 -0.259 0.000 1.443 124 D HN -0.301 nan 8.370 nan 0.000 0.441 125 F N 0.256 120.196 119.950 -0.015 0.000 2.629 125 F HA 0.600 5.127 4.527 -0.000 0.000 0.316 125 F C 0.376 176.180 175.800 0.006 0.000 1.081 125 F CA -0.841 57.161 58.000 0.005 0.000 0.954 125 F CB 1.955 40.956 39.000 0.002 0.000 1.337 125 F HN 0.253 nan 8.300 nan 0.000 0.474 126 S N -0.745 115.081 115.700 0.211 0.000 2.638 126 S HA 0.411 4.881 4.470 -0.000 0.000 0.298 126 S C 0.587 175.251 174.600 0.108 0.000 1.111 126 S CA -0.666 57.606 58.200 0.121 0.000 1.027 126 S CB 1.835 65.085 63.200 0.083 0.000 1.064 126 S HN 0.748 nan 8.310 nan 0.000 0.525 127 E N 1.785 122.026 120.200 0.068 0.000 2.055 127 E HA -0.205 4.145 4.350 -0.000 0.000 0.209 127 E C 2.163 178.790 176.600 0.046 0.000 1.036 127 E CA 1.700 58.128 56.400 0.046 0.000 0.849 127 E CB -0.970 28.748 29.700 0.031 0.000 0.767 127 E HN 0.923 nan 8.360 nan 0.000 0.461 128 G N 0.753 109.580 108.800 0.045 0.000 2.505 128 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.220 128 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.220 128 G C 1.628 176.559 174.900 0.052 0.000 1.145 128 G CA 1.420 46.544 45.100 0.040 0.000 0.761 128 G HN 0.409 nan 8.290 nan 0.000 0.571 129 A N 0.557 123.427 122.820 0.084 0.000 1.877 129 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 129 A C 2.451 180.089 177.584 0.090 0.000 1.186 129 A CA 1.778 53.886 52.037 0.118 0.000 0.620 129 A CB -0.429 18.697 19.000 0.210 0.000 0.822 129 A HN 0.381 nan 8.150 nan 0.000 0.443 130 R N -0.433 120.104 120.500 0.062 0.000 2.075 130 R HA -0.146 4.194 4.340 -0.000 0.000 0.230 130 R C 2.251 178.542 176.300 -0.016 0.000 1.140 130 R CA 1.738 57.823 56.100 -0.025 0.000 0.928 130 R CB -0.487 29.780 30.300 -0.054 0.000 0.834 130 R HN 0.680 nan 8.270 nan 0.000 0.429 131 E N 0.637 120.837 120.200 -0.001 0.000 2.086 131 E HA -0.270 4.080 4.350 -0.000 0.000 0.200 131 E C 2.005 178.607 176.600 0.003 0.000 1.012 131 E CA 1.652 58.051 56.400 -0.001 0.000 0.812 131 E CB -0.057 29.646 29.700 0.005 0.000 0.743 131 E HN 0.305 nan 8.360 nan 0.000 0.453 132 K N 0.347 120.755 120.400 0.014 0.000 2.009 132 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 132 K C 2.260 178.870 176.600 0.016 0.000 1.049 132 K CA 1.446 57.743 56.287 0.016 0.000 0.929 132 K CB -0.297 32.218 32.500 0.025 0.000 0.714 132 K HN 0.006 nan 8.250 nan 0.000 0.440 133 V N 2.089 122.016 119.914 0.021 0.000 2.469 133 V HA -0.237 3.883 4.120 -0.000 0.000 0.251 133 V C 1.937 178.034 176.094 0.005 0.000 1.064 133 V CA 1.807 64.120 62.300 0.022 0.000 1.066 133 V CB -0.512 31.324 31.823 0.021 0.000 0.667 133 V HN 0.354 nan 8.190 nan 0.000 0.461 134 E N 0.274 120.467 120.200 -0.012 0.000 2.086 134 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 134 E C 2.361 178.959 176.600 -0.004 0.000 0.975 134 E CA 0.869 57.260 56.400 -0.016 0.000 0.813 134 E CB -0.466 29.216 29.700 -0.030 0.000 0.768 134 E HN 0.607 nan 8.360 nan 0.000 0.457 135 G N 1.334 110.133 108.800 -0.002 0.000 2.479 135 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 135 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 135 G C 1.267 176.170 174.900 0.004 0.000 1.115 135 G CA 0.758 45.858 45.100 0.000 0.000 0.757 135 G HN 0.296 nan 8.290 nan 0.000 0.560 136 A N -0.142 122.685 122.820 0.011 0.000 2.577 136 A HA 0.551 4.871 4.320 -0.000 0.000 0.280 136 A C 1.587 179.190 177.584 0.031 0.000 1.331 136 A CA 0.773 52.821 52.037 0.019 0.000 0.935 136 A CB -0.598 18.417 19.000 0.024 0.000 1.082 136 A HN 1.493 nan 8.150 nan 0.000 0.525 137 G N -0.921 107.891 108.800 0.020 0.000 2.295 137 G HA2 0.053 4.013 3.960 -0.000 0.000 0.287 137 G HA3 0.053 4.013 3.960 -0.000 0.000 0.287 137 G C 0.510 175.427 174.900 0.028 0.000 1.055 137 G CA 0.462 45.575 45.100 0.020 0.000 0.922 137 G HN 1.429 nan 8.290 nan 0.000 0.503 138 G N -1.185 107.629 108.800 0.022 0.000 2.685 138 G HA2 0.976 4.936 3.960 -0.000 0.000 0.298 138 G HA3 0.976 4.936 3.960 -0.000 0.000 0.298 138 G C -0.138 174.759 174.900 -0.006 0.000 1.277 138 G CA 0.366 45.481 45.100 0.025 0.000 0.986 138 G HN 1.631 nan 8.290 nan 0.000 0.487 139 S N -1.933 113.759 115.700 -0.014 0.000 2.599 139 S HA 0.745 5.215 4.470 -0.000 0.000 0.287 139 S C -1.425 173.117 174.600 -0.097 0.000 1.105 139 S CA -0.777 57.390 58.200 -0.056 0.000 0.899 139 S CB 2.134 65.309 63.200 -0.041 0.000 1.100 139 S HN 0.760 nan 8.310 nan 0.000 0.482 140 V N 1.674 121.467 119.914 -0.201 0.000 2.443 140 V HA 0.455 4.575 4.120 -0.000 0.000 0.293 140 V C -0.692 175.197 176.094 -0.342 0.000 1.021 140 V CA -0.434 61.623 62.300 -0.405 0.000 0.848 140 V CB 1.373 32.706 31.823 -0.818 0.000 0.998 140 V HN 0.981 nan 8.190 nan 0.000 0.424 141 E N 3.908 124.013 120.200 -0.158 0.000 2.156 141 E HA 0.430 4.780 4.350 -0.000 0.000 0.279 141 E C -1.067 175.587 176.600 0.089 0.000 0.965 141 E CA -0.851 55.527 56.400 -0.037 0.000 0.789 141 E CB 2.185 31.899 29.700 0.023 0.000 1.098 141 E HN 0.347 nan 8.360 nan 0.000 0.397 142 L N 3.138 124.405 121.223 0.074 0.000 2.290 142 L HA 0.187 4.527 4.340 -0.000 0.000 0.284 142 L C 0.222 177.155 176.870 0.105 0.000 1.078 142 L CA 0.308 55.248 54.840 0.166 0.000 0.815 142 L CB 1.219 43.338 42.059 0.100 0.000 1.162 142 L HN 0.517 nan 8.230 nan 0.000 0.435 143 T N 2.818 117.436 114.554 0.108 0.000 2.680 143 T HA -0.010 4.340 4.350 -0.000 0.000 0.314 143 T C 0.979 175.698 174.700 0.033 0.000 1.045 143 T CA -0.234 61.901 62.100 0.058 0.000 1.025 143 T CB 0.311 69.203 68.868 0.041 0.000 1.000 143 T HN 0.578 nan 8.240 nan 0.000 0.535 144 D N 0.137 120.551 120.400 0.023 0.000 2.178 144 D HA -0.049 4.591 4.640 -0.000 0.000 0.202 144 D C 2.093 178.396 176.300 0.006 0.000 0.974 144 D CA 0.600 54.608 54.000 0.014 0.000 0.841 144 D CB 0.002 40.811 40.800 0.014 0.000 0.953 144 D HN 0.306 nan 8.370 nan 0.000 0.478 145 L N 0.974 122.200 121.223 0.004 0.000 2.093 145 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 145 L C 2.307 179.155 176.870 -0.037 0.000 1.085 145 L CA 1.186 56.020 54.840 -0.008 0.000 0.755 145 L CB -0.383 41.677 42.059 0.001 0.000 0.904 145 L HN 0.003 nan 8.230 nan 0.000 0.435 146 G N -0.696 108.086 108.800 -0.030 0.000 2.501 146 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 146 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 146 G C 0.936 175.822 174.900 -0.024 0.000 1.114 146 G CA 0.183 45.262 45.100 -0.036 0.000 0.757 146 G HN 0.507 nan 8.290 nan 0.000 0.559 147 E N 0.720 120.913 120.200 -0.012 0.000 2.441 147 E HA 0.039 4.389 4.350 -0.000 0.000 0.210 147 E C 0.001 176.592 176.600 -0.016 0.000 1.306 147 E CA 0.081 56.476 56.400 -0.008 0.000 1.307 147 E CB -0.067 29.632 29.700 -0.001 0.000 1.297 147 E HN 0.572 nan 8.360 nan 0.000 0.440 148 E N 1.227 121.408 120.200 -0.031 0.000 3.582 148 E HA 0.174 4.524 4.350 -0.000 0.000 0.217 148 E C -0.256 176.325 176.600 -0.033 0.000 1.092 148 E CA -0.168 56.213 56.400 -0.032 0.000 1.365 148 E CB 0.619 30.291 29.700 -0.048 0.000 1.278 148 E HN 0.005 nan 8.360 nan 0.000 0.439 149 R N 1.982 122.470 120.500 -0.019 0.000 2.724 149 R HA 0.308 4.648 4.340 -0.000 0.000 0.284 149 R C -0.493 175.803 176.300 -0.005 0.000 1.481 149 R CA -0.019 56.073 56.100 -0.013 0.000 1.652 149 R CB 0.857 31.152 30.300 -0.009 0.000 1.175 149 R HN 0.285 nan 8.270 nan 0.000 0.613 150 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 150 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481