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 2ig6_1_A DATA FIRST_RESID -11 DATA SEQUENCE HHHHHENLYF QGXKRALEFL KECGVFYLAT NEGDQPRVRP FGAVFEYEGK DATA SEQUENCE LYIVSNNTKK CFKQXIQNPK VEISGXNKKG QWIRLTGEVA NDDRREVKEL DATA SEQUENCE ALEAVPSLKN XYSVDDGIFA VLYFTKGEGT ICSFKGENET FSL 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 -11 H HA 0.000 nan 4.556 nan 0.000 0.296 -11 H C 0.000 175.077 175.328 -0.419 0.000 0.993 -11 H CA 0.000 55.881 56.048 -0.279 0.000 1.023 -11 H CB 0.000 29.538 29.762 -0.373 0.000 1.292 -10 H N 3.040 122.178 119.070 0.114 0.000 2.609 -10 H HA 0.204 4.760 4.556 -0.000 0.000 0.344 -10 H C 0.301 175.622 175.328 -0.012 0.000 1.040 -10 H CA -0.662 55.392 56.048 0.011 0.000 1.216 -10 H CB 1.228 30.840 29.762 -0.249 0.000 1.529 -10 H HN 0.690 nan 8.280 nan 0.000 0.519 -9 H N 1.031 120.265 119.070 0.273 0.000 2.426 -9 H HA -0.179 4.377 4.556 -0.000 0.000 0.298 -9 H C 1.863 177.264 175.328 0.122 0.000 1.107 -9 H CA 2.003 58.194 56.048 0.237 0.000 1.298 -9 H CB 0.266 30.146 29.762 0.197 0.000 1.377 -9 H HN 0.740 nan 8.280 nan 0.000 0.519 -8 H N -1.201 117.935 119.070 0.110 0.000 2.555 -8 H HA -0.009 4.547 4.556 -0.000 0.000 0.269 -8 H C 0.566 175.846 175.328 -0.081 0.000 0.988 -8 H CA 0.799 56.833 56.048 -0.023 0.000 1.178 -8 H CB -0.363 29.336 29.762 -0.105 0.000 1.373 -8 H HN 0.587 nan 8.280 nan 0.000 0.588 -7 H N 0.150 118.918 119.070 -0.504 0.000 2.519 -7 H HA 0.052 4.608 4.556 -0.000 0.000 0.289 -7 H C 1.434 176.428 175.328 -0.558 0.000 1.040 -7 H CA -0.131 55.559 56.048 -0.597 0.000 1.165 -7 H CB 0.704 29.932 29.762 -0.891 0.000 1.462 -7 H HN 0.295 nan 8.280 nan 0.000 0.555 -6 E N 1.601 121.780 120.200 -0.035 0.000 2.153 -6 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 -6 E C 1.953 178.627 176.600 0.122 0.000 0.988 -6 E CA 1.413 57.917 56.400 0.174 0.000 0.811 -6 E CB 0.043 29.891 29.700 0.247 0.000 0.746 -6 E HN 0.600 nan 8.360 nan 0.000 0.466 -5 N N 0.415 119.137 118.700 0.036 0.000 2.120 -5 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 -5 N C 1.887 177.433 175.510 0.060 0.000 1.024 -5 N CA 1.450 54.526 53.050 0.043 0.000 0.852 -5 N CB -0.752 37.739 38.487 0.006 0.000 1.003 -5 N HN 0.287 nan 8.380 nan 0.000 0.424 -4 L N -0.778 120.402 121.223 -0.072 0.000 2.005 -4 L HA -0.099 4.240 4.340 -0.000 0.000 0.207 -4 L C 2.299 179.168 176.870 -0.003 0.000 1.072 -4 L CA 1.116 55.889 54.840 -0.111 0.000 0.744 -4 L CB -0.633 41.243 42.059 -0.304 0.000 0.895 -4 L HN -0.010 nan 8.230 nan 0.000 0.433 -3 Y N -0.904 119.428 120.300 0.054 0.000 2.256 -3 Y HA -0.298 4.251 4.550 -0.000 0.000 0.288 -3 Y C 2.367 178.331 175.900 0.106 0.000 1.155 -3 Y CA 0.974 59.111 58.100 0.062 0.000 1.203 -3 Y CB -1.060 37.428 38.460 0.047 0.000 0.980 -3 Y HN 0.103 nan 8.280 nan 0.000 0.530 -2 F N 1.033 121.076 119.950 0.154 0.000 2.134 -2 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 -2 F C 2.137 177.962 175.800 0.041 0.000 1.097 -2 F CA 1.677 59.733 58.000 0.094 0.000 1.264 -2 F CB -0.390 38.650 39.000 0.066 0.000 1.001 -2 F HN 0.054 nan 8.300 nan 0.000 0.479 -1 Q N 0.547 120.393 119.800 0.077 0.000 2.119 -1 Q HA 0.000 4.340 4.340 -0.000 0.000 0.201 -1 Q C 1.652 177.553 176.000 -0.164 0.000 0.972 -1 Q CA 0.776 56.545 55.803 -0.056 0.000 0.847 -1 Q CB -0.746 28.014 28.738 0.036 0.000 0.903 -1 Q HN 0.499 nan 8.270 nan 0.000 0.433 3 R N 2.364 122.634 120.500 -0.384 0.000 2.075 3 R HA 0.150 4.490 4.340 -0.000 0.000 0.232 3 R C 1.947 177.986 176.300 -0.435 0.000 1.126 3 R CA 2.193 58.055 56.100 -0.398 0.000 0.963 3 R CB -0.740 29.250 30.300 -0.517 0.000 0.858 3 R HN 0.195 nan 8.270 nan 0.000 0.435 4 A N 0.635 123.065 122.820 -0.651 0.000 1.902 4 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 4 A C 2.098 179.569 177.584 -0.189 0.000 1.181 4 A CA 1.568 53.344 52.037 -0.435 0.000 0.623 4 A CB -0.802 17.956 19.000 -0.404 0.000 0.818 4 A HN 0.368 nan 8.150 nan 0.000 0.443 5 L N 0.110 121.221 121.223 -0.186 0.000 2.017 5 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 5 L C 2.352 179.192 176.870 -0.051 0.000 1.073 5 L CA 2.779 57.561 54.840 -0.097 0.000 0.745 5 L CB -0.667 41.343 42.059 -0.081 0.000 0.894 5 L HN 0.621 nan 8.230 nan 0.000 0.432 6 E N -1.216 118.947 120.200 -0.063 0.000 2.058 6 E HA -0.316 4.034 4.350 -0.000 0.000 0.194 6 E C 2.212 178.808 176.600 -0.007 0.000 0.997 6 E CA 1.800 58.183 56.400 -0.028 0.000 0.801 6 E CB -0.421 29.258 29.700 -0.035 0.000 0.746 6 E HN 0.516 nan 8.360 nan 0.000 0.450 7 F N 1.024 120.912 119.950 -0.102 0.000 2.146 7 F HA -0.112 4.415 4.527 0.000 0.000 0.298 7 F C 2.035 177.822 175.800 -0.022 0.000 1.096 7 F CA 1.207 59.172 58.000 -0.057 0.000 1.275 7 F CB -0.066 38.891 39.000 -0.071 0.000 1.008 7 F HN 0.013 nan 8.300 nan 0.000 0.480 8 L N 0.035 121.290 121.223 0.053 0.000 2.083 8 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 8 L C 2.379 179.263 176.870 0.023 0.000 1.083 8 L CA 1.431 56.260 54.840 -0.019 0.000 0.752 8 L CB -0.659 41.267 42.059 -0.221 0.000 0.899 8 L HN 0.076 nan 8.230 nan 0.000 0.433 9 K N 0.077 120.482 120.400 0.008 0.000 2.103 9 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 9 K C 1.957 178.539 176.600 -0.030 0.000 1.048 9 K CA 1.497 57.801 56.287 0.028 0.000 0.930 9 K CB -0.115 32.402 32.500 0.028 0.000 0.716 9 K HN 0.398 nan 8.250 nan 0.000 0.444 10 E N 0.174 120.290 120.200 -0.141 0.000 2.110 10 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 10 E C 2.151 178.640 176.600 -0.185 0.000 0.988 10 E CA 1.126 57.402 56.400 -0.206 0.000 0.804 10 E CB -0.108 29.358 29.700 -0.390 0.000 0.745 10 E HN 0.326 nan 8.360 nan 0.000 0.458 11 C N -0.425 118.757 119.300 -0.196 0.000 2.446 11 C HA 0.041 4.501 4.460 -0.000 0.000 0.277 11 C C 2.046 177.083 174.990 0.079 0.000 1.275 11 C CA 0.748 59.748 59.018 -0.030 0.000 1.727 11 C CB -1.109 26.692 27.740 0.101 0.000 2.010 11 C HN 0.782 nan 8.230 nan 0.000 0.486 12 G N -0.224 108.643 108.800 0.113 0.000 4.886 12 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.305 12 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.305 12 G C 0.146 175.147 174.900 0.167 0.000 1.483 12 G CA 0.243 45.418 45.100 0.124 0.000 1.029 12 G HN 0.463 nan 8.290 nan 0.000 0.746 13 V N 2.962 122.934 119.914 0.096 0.000 2.583 13 V HA 0.632 4.752 4.120 -0.000 0.000 0.287 13 V C 0.330 176.485 176.094 0.102 0.000 1.051 13 V CA 0.704 62.986 62.300 -0.031 0.000 1.010 13 V CB 0.481 32.260 31.823 -0.072 0.000 0.988 13 V HN 0.990 nan 8.190 nan 0.000 0.478 14 F N 2.768 122.683 119.950 -0.059 0.000 2.675 14 F HA 0.795 5.322 4.527 -0.000 0.000 0.324 14 F C -1.543 174.126 175.800 -0.217 0.000 1.106 14 F CA -1.686 56.336 58.000 0.036 0.000 0.970 14 F CB 1.546 40.644 39.000 0.163 0.000 1.385 14 F HN 0.265 nan 8.300 nan 0.000 0.489 15 Y N 1.761 122.271 120.300 0.349 0.000 2.328 15 Y HA 0.595 5.145 4.550 -0.000 0.000 0.336 15 Y C -0.826 175.181 175.900 0.178 0.000 0.960 15 Y CA -0.939 57.268 58.100 0.178 0.000 1.134 15 Y CB 1.950 40.487 38.460 0.128 0.000 1.166 15 Y HN 0.669 nan 8.280 nan 0.000 0.464 16 L N 3.960 125.236 121.223 0.089 0.000 2.265 16 L HA 0.851 5.191 4.340 -0.000 0.000 0.289 16 L C -0.449 176.395 176.870 -0.044 0.000 1.033 16 L CA -0.533 54.270 54.840 -0.062 0.000 0.814 16 L CB 0.521 42.238 42.059 -0.571 0.000 1.203 16 L HN 0.669 nan 8.230 nan 0.000 0.423 17 A N 3.608 126.436 122.820 0.013 0.000 2.292 17 A HA 0.795 5.115 4.320 -0.000 0.000 0.319 17 A C 0.042 177.608 177.584 -0.030 0.000 1.206 17 A CA 0.093 52.134 52.037 0.007 0.000 0.835 17 A CB 0.551 19.573 19.000 0.036 0.000 1.164 17 A HN 0.812 nan 8.150 nan 0.000 0.505 18 T N -0.056 114.475 114.554 -0.038 0.000 2.858 18 T HA 0.581 4.931 4.350 -0.000 0.000 0.285 18 T C -0.350 174.331 174.700 -0.031 0.000 1.052 18 T CA -0.935 61.135 62.100 -0.050 0.000 1.009 18 T CB 1.110 69.939 68.868 -0.065 0.000 1.241 18 T HN 0.582 nan 8.240 nan 0.000 0.542 19 N N -0.221 118.456 118.700 -0.037 0.000 2.319 19 N HA 0.424 5.163 4.740 -0.000 0.000 0.305 19 N C -1.267 174.228 175.510 -0.026 0.000 1.103 19 N CA -0.647 52.387 53.050 -0.027 0.000 0.815 19 N CB 1.889 40.357 38.487 -0.031 0.000 1.288 19 N HN 0.746 nan 8.380 nan 0.000 0.493 20 E N 1.809 122.000 120.200 -0.015 0.000 2.489 20 E HA 0.273 4.623 4.350 -0.000 0.000 0.232 20 E C 0.487 177.081 176.600 -0.010 0.000 0.990 20 E CA -0.381 56.012 56.400 -0.011 0.000 0.768 20 E CB 0.160 29.859 29.700 -0.000 0.000 1.270 20 E HN 0.850 nan 8.360 nan 0.000 0.423 21 G N 4.499 113.290 108.800 -0.015 0.000 2.622 21 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.307 21 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.307 21 G C 0.595 175.487 174.900 -0.013 0.000 1.226 21 G CA 0.590 45.681 45.100 -0.014 0.000 0.997 21 G HN 0.713 nan 8.290 nan 0.000 0.551 22 D N 0.922 121.316 120.400 -0.009 0.000 2.340 22 D HA 0.214 4.854 4.640 -0.000 0.000 0.220 22 D C 1.076 177.372 176.300 -0.006 0.000 1.039 22 D CA 0.977 54.972 54.000 -0.008 0.000 0.866 22 D CB 0.194 40.990 40.800 -0.007 0.000 0.913 22 D HN 0.559 nan 8.370 nan 0.000 0.523 23 Q N 1.534 121.331 119.800 -0.005 0.000 2.368 23 Q HA 0.356 4.696 4.340 -0.000 0.000 0.256 23 Q C -2.660 173.339 176.000 -0.002 0.000 0.980 23 Q CA -2.373 53.429 55.803 -0.001 0.000 0.887 23 Q CB 1.611 30.351 28.738 0.002 0.000 1.221 23 Q HN -0.080 nan 8.270 nan 0.000 0.458 24 P HA 0.162 nan 4.420 nan 0.000 0.269 24 P C -0.971 176.334 177.300 0.007 0.000 1.209 24 P CA -0.082 63.018 63.100 0.001 0.000 0.776 24 P CB 0.688 32.389 31.700 0.002 0.000 0.876 25 R N 1.241 121.746 120.500 0.009 0.000 2.686 25 R HA 0.767 5.107 4.340 -0.000 0.000 0.283 25 R C -1.246 175.070 176.300 0.026 0.000 0.978 25 R CA -1.009 55.103 56.100 0.019 0.000 0.897 25 R CB 2.176 32.486 30.300 0.017 0.000 1.192 25 R HN 0.339 nan 8.270 nan 0.000 0.457 26 V N 3.472 123.417 119.914 0.050 0.000 2.932 26 V HA 0.762 4.882 4.120 -0.000 0.000 0.307 26 V C -1.492 174.679 176.094 0.129 0.000 1.147 26 V CA -0.665 61.685 62.300 0.084 0.000 0.951 26 V CB 2.294 34.176 31.823 0.098 0.000 1.031 26 V HN 0.867 nan 8.190 nan 0.000 0.426 27 R N 5.386 125.979 120.500 0.156 0.000 2.692 27 R HA 0.617 4.957 4.340 -0.000 0.000 0.269 27 R C -3.470 172.897 176.300 0.112 0.000 1.030 27 R CA -1.783 54.423 56.100 0.177 0.000 0.882 27 R CB 1.569 31.965 30.300 0.160 0.000 1.250 27 R HN 0.482 nan 8.270 nan 0.000 0.465 28 P HA 0.307 nan 4.420 nan 0.000 0.276 28 P C -1.059 176.199 177.300 -0.070 0.000 1.230 28 P CA -0.106 62.746 63.100 -0.414 0.000 0.776 28 P CB 0.306 31.782 31.700 -0.372 0.000 0.888 29 F N 0.717 120.270 119.950 -0.660 0.000 2.598 29 F HA 0.638 5.165 4.527 -0.000 0.000 0.327 29 F C 1.191 176.392 175.800 -0.999 0.000 1.057 29 F CA -0.485 57.100 58.000 -0.693 0.000 0.957 29 F CB 2.200 40.801 39.000 -0.665 0.000 1.278 29 F HN 0.454 nan 8.300 nan 0.000 0.484 30 G N 0.258 108.752 108.800 -0.511 0.000 4.517 30 G HA2 0.514 4.474 3.960 -0.000 0.000 0.258 30 G HA3 0.514 4.474 3.960 -0.000 0.000 0.258 30 G C -1.077 173.861 174.900 0.063 0.000 1.038 30 G CA 0.280 45.226 45.100 -0.258 0.000 0.810 30 G HN 0.783 nan 8.290 nan 0.000 0.383 31 A N 0.513 123.439 122.820 0.177 0.000 2.343 31 A HA 0.851 5.171 4.320 -0.000 0.000 0.308 31 A C -0.670 177.197 177.584 0.472 0.000 1.092 31 A CA -0.590 51.621 52.037 0.291 0.000 0.751 31 A CB 1.802 20.936 19.000 0.223 0.000 1.203 31 A HN 1.304 nan 8.150 nan 0.000 0.452 32 V N 0.021 120.200 119.914 0.443 0.000 2.971 32 V HA 0.989 5.109 4.120 -0.000 0.000 0.309 32 V C -0.810 175.535 176.094 0.419 0.000 1.130 32 V CA -0.976 61.558 62.300 0.389 0.000 0.964 32 V CB 1.116 33.087 31.823 0.245 0.000 1.029 32 V HN 1.572 nan 8.190 nan 0.000 0.427 33 F N 0.279 120.372 119.950 0.237 0.000 2.711 33 F HA 0.896 5.423 4.527 -0.000 0.000 0.313 33 F C -0.787 175.168 175.800 0.258 0.000 1.141 33 F CA -0.851 57.265 58.000 0.192 0.000 0.941 33 F CB 1.668 40.751 39.000 0.138 0.000 1.349 33 F HN 0.871 nan 8.300 nan 0.000 0.464 34 E N 0.901 121.295 120.200 0.322 0.000 2.207 34 E HA 0.582 4.932 4.350 -0.000 0.000 0.270 34 E C -2.191 174.694 176.600 0.476 0.000 0.927 34 E CA -0.851 55.720 56.400 0.285 0.000 0.799 34 E CB 2.987 32.813 29.700 0.210 0.000 1.172 34 E HN 0.854 nan 8.360 nan 0.000 0.404 35 Y N 0.973 121.441 120.300 0.279 0.000 2.442 35 Y HA 0.146 4.696 4.550 -0.000 0.000 0.330 35 Y C -0.848 175.192 175.900 0.233 0.000 1.100 35 Y CA -0.710 57.525 58.100 0.225 0.000 1.034 35 Y CB 1.763 40.273 38.460 0.083 0.000 1.285 35 Y HN 0.898 nan 8.280 nan 0.000 0.440 36 E N 3.814 123.796 120.200 -0.364 0.000 2.403 36 E HA -0.282 4.068 4.350 -0.000 0.000 0.241 36 E C 0.984 177.586 176.600 0.003 0.000 1.201 36 E CA 1.157 57.387 56.400 -0.284 0.000 0.721 36 E CB -1.318 28.100 29.700 -0.469 0.000 1.245 36 E HN 1.224 nan 8.360 nan 0.000 0.392 37 G N -0.717 108.188 108.800 0.175 0.000 2.162 37 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 37 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 37 G C 0.110 175.152 174.900 0.236 0.000 0.976 37 G CA 0.712 46.018 45.100 0.343 0.000 0.655 37 G HN 0.129 nan 8.290 nan 0.000 0.533 38 K N -0.405 120.100 120.400 0.175 0.000 2.203 38 K HA 0.678 4.998 4.320 -0.000 0.000 0.251 38 K C -0.372 176.305 176.600 0.128 0.000 0.944 38 K CA -1.210 55.144 56.287 0.111 0.000 0.829 38 K CB 2.265 34.728 32.500 -0.061 0.000 1.125 38 K HN 0.240 nan 8.250 nan 0.000 0.430 39 L N 2.821 124.081 121.223 0.062 0.000 2.265 39 L HA 0.312 4.652 4.340 -0.000 0.000 0.288 39 L C -1.332 175.538 176.870 0.000 0.000 1.058 39 L CA -0.099 54.772 54.840 0.052 0.000 0.809 39 L CB 0.010 42.079 42.059 0.017 0.000 1.179 39 L HN 0.368 nan 8.230 nan 0.000 0.429 40 Y N 5.273 125.450 120.300 -0.205 0.000 2.446 40 Y HA 0.626 5.176 4.550 -0.000 0.000 0.338 40 Y C 0.382 176.205 175.900 -0.128 0.000 1.055 40 Y CA -0.583 57.327 58.100 -0.317 0.000 1.101 40 Y CB 1.588 39.372 38.460 -1.128 0.000 1.221 40 Y HN 0.594 nan 8.280 nan 0.000 0.460 41 I N 0.737 121.451 120.570 0.240 0.000 3.023 41 I HA 0.915 5.084 4.170 -0.000 0.000 0.312 41 I C -0.918 175.419 176.117 0.367 0.000 1.056 41 I CA -1.410 60.129 61.300 0.399 0.000 1.033 41 I CB 2.058 40.377 38.000 0.532 0.000 1.233 41 I HN 0.358 nan 8.210 nan 0.000 0.462 42 V N 0.225 120.333 119.914 0.323 0.000 2.914 42 V HA 0.898 5.018 4.120 -0.000 0.000 0.314 42 V C -0.417 175.699 176.094 0.036 0.000 1.084 42 V CA -0.033 62.356 62.300 0.149 0.000 0.963 42 V CB 1.363 33.307 31.823 0.202 0.000 1.025 42 V HN 1.076 nan 8.190 nan 0.000 0.432 43 S N 1.481 117.157 115.700 -0.040 0.000 3.003 43 S HA 0.560 5.030 4.470 -0.000 0.000 0.313 43 S C -1.719 172.788 174.600 -0.155 0.000 1.230 43 S CA -0.475 57.718 58.200 -0.012 0.000 0.977 43 S CB 1.579 64.944 63.200 0.275 0.000 1.340 43 S HN 1.299 nan 8.310 nan 0.000 0.608 44 N N 1.226 119.885 118.700 -0.068 0.000 2.371 44 N HA 0.283 5.023 4.740 -0.000 0.000 0.291 44 N C -0.452 174.880 175.510 -0.296 0.000 1.053 44 N CA -0.412 52.577 53.050 -0.101 0.000 0.870 44 N CB 1.261 39.839 38.487 0.151 0.000 1.503 44 N HN 0.642 nan 8.380 nan 0.000 0.485 45 N N 1.434 119.801 118.700 -0.556 0.000 2.571 45 N HA -0.111 4.629 4.740 -0.000 0.000 0.189 45 N C 0.964 176.318 175.510 -0.261 0.000 1.154 45 N CA 1.238 53.737 53.050 -0.918 0.000 0.907 45 N CB -0.296 37.668 38.487 -0.872 0.000 0.977 45 N HN 0.600 nan 8.380 nan 0.000 0.449 46 T N -4.047 110.450 114.554 -0.094 0.000 3.065 46 T HA 0.160 4.510 4.350 -0.000 0.000 0.252 46 T C 0.510 175.253 174.700 0.071 0.000 1.099 46 T CA -0.169 61.939 62.100 0.014 0.000 1.063 46 T CB 0.069 68.950 68.868 0.021 0.000 0.948 46 T HN 0.016 nan 8.240 nan 0.000 0.506 47 K N 1.201 121.663 120.400 0.103 0.000 2.118 47 K HA 0.358 4.678 4.320 -0.000 0.000 0.264 47 K C 0.898 177.604 176.600 0.178 0.000 1.000 47 K CA -0.558 55.814 56.287 0.143 0.000 0.929 47 K CB 1.153 33.756 32.500 0.171 0.000 1.021 47 K HN 0.026 nan 8.250 nan 0.000 0.463 48 K N 0.486 120.967 120.400 0.134 0.000 2.063 48 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 48 K C 2.116 178.788 176.600 0.120 0.000 1.048 48 K CA 1.489 57.843 56.287 0.112 0.000 0.928 48 K CB -0.272 32.276 32.500 0.080 0.000 0.713 48 K HN 0.650 nan 8.250 nan 0.000 0.442 49 C N 0.724 120.115 119.300 0.151 0.000 2.413 49 C HA -0.163 4.297 4.460 -0.000 0.000 0.276 49 C C 2.415 177.489 174.990 0.140 0.000 1.248 49 C CA 0.621 59.722 59.018 0.139 0.000 1.742 49 C CB -1.039 26.832 27.740 0.219 0.000 2.017 49 C HN 0.501 nan 8.230 nan 0.000 0.481 50 F N 1.790 121.786 119.950 0.077 0.000 2.102 50 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 50 F C 2.337 178.145 175.800 0.012 0.000 1.105 50 F CA 2.193 60.222 58.000 0.047 0.000 1.239 50 F CB -0.488 38.542 39.000 0.050 0.000 0.991 50 F HN 0.164 nan 8.300 nan 0.000 0.474 51 K N 0.041 120.520 120.400 0.132 0.000 2.097 51 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 51 K C 1.125 177.670 176.600 -0.091 0.000 1.049 51 K CA 0.986 57.284 56.287 0.018 0.000 0.933 51 K CB -0.309 32.253 32.500 0.103 0.000 0.717 51 K HN 0.419 nan 8.250 nan 0.000 0.442 55 Q N 2.366 122.073 119.800 -0.154 0.000 2.172 55 Q HA 0.004 4.344 4.340 -0.000 0.000 0.200 55 Q C 0.530 176.471 176.000 -0.099 0.000 0.964 55 Q CA 1.882 57.625 55.803 -0.101 0.000 0.855 55 Q CB 0.142 28.837 28.738 -0.071 0.000 0.918 55 Q HN 0.454 nan 8.270 nan 0.000 0.444 56 N N -0.408 118.221 118.700 -0.118 0.000 2.581 56 N HA 0.215 4.955 4.740 -0.000 0.000 0.279 56 N C -2.509 172.916 175.510 -0.142 0.000 1.124 56 N CA -1.721 51.264 53.050 -0.109 0.000 0.833 56 N CB 1.751 40.188 38.487 -0.083 0.000 1.338 56 N HN -0.069 nan 8.380 nan 0.000 0.533 57 P HA -0.023 nan 4.420 nan 0.000 0.233 57 P C -0.428 176.758 177.300 -0.189 0.000 1.167 57 P CA 0.560 63.538 63.100 -0.204 0.000 0.770 57 P CB 0.371 31.946 31.700 -0.208 0.000 0.837 58 K N 1.076 121.396 120.400 -0.133 0.000 2.339 58 K HA 0.315 4.635 4.320 -0.000 0.000 0.286 58 K C 0.387 176.933 176.600 -0.090 0.000 1.050 58 K CA -0.265 55.962 56.287 -0.099 0.000 0.956 58 K CB 1.079 33.538 32.500 -0.069 0.000 0.990 58 K HN -0.038 nan 8.250 nan 0.000 0.475 59 V N -0.552 119.322 119.914 -0.066 0.000 3.160 59 V HA 0.588 4.708 4.120 -0.000 0.000 0.310 59 V C -1.029 175.091 176.094 0.044 0.000 1.181 59 V CA -0.929 61.350 62.300 -0.034 0.000 1.047 59 V CB 2.067 33.839 31.823 -0.085 0.000 1.068 59 V HN 0.856 nan 8.190 nan 0.000 0.441 60 E N 0.681 120.915 120.200 0.057 0.000 2.314 60 E HA 0.705 5.055 4.350 -0.000 0.000 0.272 60 E C -1.787 174.887 176.600 0.123 0.000 0.884 60 E CA -0.847 55.606 56.400 0.088 0.000 0.753 60 E CB 2.509 32.241 29.700 0.052 0.000 1.213 60 E HN 0.815 nan 8.360 nan 0.000 0.432 61 I N 2.227 122.884 120.570 0.145 0.000 2.474 61 I HA 0.390 4.560 4.170 -0.000 0.000 0.294 61 I C -0.353 175.879 176.117 0.192 0.000 1.005 61 I CA -0.558 60.859 61.300 0.196 0.000 1.113 61 I CB 2.046 40.148 38.000 0.170 0.000 1.289 61 I HN 0.339 nan 8.210 nan 0.000 0.436 62 S N 3.116 118.987 115.700 0.284 0.000 2.569 62 S HA 0.950 5.420 4.470 -0.000 0.000 0.280 62 S C -0.638 174.221 174.600 0.431 0.000 1.111 62 S CA -0.346 58.036 58.200 0.304 0.000 0.887 62 S CB 2.016 65.358 63.200 0.238 0.000 1.095 62 S HN 0.927 nan 8.310 nan 0.000 0.476 66 K N -0.549 119.869 120.400 0.030 0.000 2.283 66 K HA 0.029 4.349 4.320 -0.000 0.000 0.202 66 K C 1.302 177.938 176.600 0.060 0.000 1.048 66 K CA 1.545 57.858 56.287 0.043 0.000 0.948 66 K CB -0.691 31.824 32.500 0.024 0.000 0.742 66 K HN 0.524 nan 8.250 nan 0.000 0.458 67 K N -0.996 119.451 120.400 0.079 0.000 2.487 67 K HA 0.210 4.530 4.320 -0.000 0.000 0.192 67 K C 1.531 178.217 176.600 0.144 0.000 1.027 67 K CA 0.510 56.857 56.287 0.099 0.000 1.054 67 K CB -0.263 32.301 32.500 0.108 0.000 0.824 67 K HN 0.655 nan 8.250 nan 0.000 0.510 68 G N 1.091 109.996 108.800 0.174 0.000 2.159 68 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.256 68 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.256 68 G C -0.068 175.092 174.900 0.433 0.000 0.977 68 G CA 0.225 45.472 45.100 0.245 0.000 0.652 68 G HN 0.536 nan 8.290 nan 0.000 0.531 69 Q N -0.964 119.079 119.800 0.405 0.000 2.340 69 Q HA 0.518 4.858 4.340 -0.000 0.000 0.249 69 Q C 0.236 176.640 176.000 0.674 0.000 0.957 69 Q CA 0.119 56.191 55.803 0.448 0.000 0.882 69 Q CB 0.675 29.652 28.738 0.399 0.000 1.235 69 Q HN 0.702 nan 8.270 nan 0.000 0.439 70 W N 1.326 122.776 121.300 0.251 0.000 3.031 70 W HA 0.741 5.401 4.660 -0.000 0.000 0.337 70 W C -1.844 174.668 176.519 -0.011 0.000 1.187 70 W CA -1.099 56.390 57.345 0.241 0.000 1.166 70 W CB 0.725 30.282 29.460 0.163 0.000 1.437 70 W HN 0.531 nan 8.180 nan 0.000 0.551 71 I N 2.264 122.961 120.570 0.211 0.000 2.603 71 I HA 0.590 4.760 4.170 -0.000 0.000 0.300 71 I C -0.681 175.510 176.117 0.122 0.000 1.017 71 I CA -1.413 59.850 61.300 -0.062 0.000 1.098 71 I CB 1.534 39.497 38.000 -0.061 0.000 1.279 71 I HN 0.692 nan 8.210 nan 0.000 0.437 72 R N 6.464 126.961 120.500 -0.005 0.000 2.502 72 R HA 0.529 4.869 4.340 -0.000 0.000 0.300 72 R C -1.760 174.488 176.300 -0.086 0.000 0.984 72 R CA -0.823 55.291 56.100 0.023 0.000 0.882 72 R CB 2.058 32.386 30.300 0.046 0.000 1.180 72 R HN 0.408 nan 8.270 nan 0.000 0.444 73 L N 2.287 123.477 121.223 -0.055 0.000 2.342 73 L HA 0.440 4.780 4.340 -0.000 0.000 0.276 73 L C -0.961 175.866 176.870 -0.072 0.000 0.997 73 L CA 0.061 54.819 54.840 -0.138 0.000 0.838 73 L CB 2.078 44.042 42.059 -0.160 0.000 1.224 73 L HN 0.502 nan 8.230 nan 0.000 0.416 74 T N 3.821 118.321 114.554 -0.089 0.000 2.829 74 T HA 0.922 5.272 4.350 -0.000 0.000 0.282 74 T C 0.176 174.900 174.700 0.040 0.000 0.990 74 T CA -0.029 62.065 62.100 -0.010 0.000 1.028 74 T CB 1.481 70.323 68.868 -0.044 0.000 0.951 74 T HN 0.957 nan 8.240 nan 0.000 0.460 75 G N 1.695 110.587 108.800 0.153 0.000 2.428 75 G HA2 0.534 4.494 3.960 -0.000 0.000 0.305 75 G HA3 0.534 4.494 3.960 -0.000 0.000 0.305 75 G C -2.035 172.911 174.900 0.077 0.000 1.260 75 G CA -0.769 44.447 45.100 0.193 0.000 0.853 75 G HN 0.571 nan 8.290 nan 0.000 0.480 76 E N -0.843 119.347 120.200 -0.017 0.000 2.266 76 E HA 0.571 4.921 4.350 -0.000 0.000 0.268 76 E C -0.619 175.709 176.600 -0.454 0.000 0.879 76 E CA -0.930 55.339 56.400 -0.217 0.000 0.762 76 E CB 2.956 32.544 29.700 -0.186 0.000 1.199 76 E HN 0.690 nan 8.360 nan 0.000 0.422 77 V N -1.353 118.234 119.914 -0.546 0.000 2.815 77 V HA 0.960 5.080 4.120 -0.000 0.000 0.314 77 V C -0.617 175.136 176.094 -0.569 0.000 1.064 77 V CA -0.803 61.077 62.300 -0.700 0.000 0.952 77 V CB 1.569 32.957 31.823 -0.724 0.000 1.020 77 V HN 0.722 nan 8.190 nan 0.000 0.439 78 A N 2.438 124.835 122.820 -0.706 0.000 2.393 78 A HA 0.717 5.037 4.320 -0.000 0.000 0.306 78 A C -0.431 176.959 177.584 -0.324 0.000 1.050 78 A CA -0.710 51.015 52.037 -0.520 0.000 0.724 78 A CB 1.197 19.835 19.000 -0.605 0.000 1.248 78 A HN 1.079 nan 8.150 nan 0.000 0.424 79 N N 1.561 120.181 118.700 -0.134 0.000 2.483 79 N HA 0.203 4.943 4.740 -0.000 0.000 0.264 79 N C -1.050 174.555 175.510 0.158 0.000 1.197 79 N CA 0.455 53.537 53.050 0.052 0.000 0.927 79 N CB 0.737 39.288 38.487 0.106 0.000 1.065 79 N HN 0.540 nan 8.380 nan 0.000 0.461 80 D N 2.087 122.642 120.400 0.258 0.000 2.414 80 D HA 0.189 4.829 4.640 -0.000 0.000 0.232 80 D C -0.561 175.847 176.300 0.181 0.000 1.070 80 D CA -0.383 53.796 54.000 0.299 0.000 0.839 80 D CB 0.730 41.828 40.800 0.496 0.000 1.079 80 D HN 0.440 nan 8.370 nan 0.000 0.521 81 D N 2.406 122.887 120.400 0.135 0.000 2.340 81 D HA 0.025 4.665 4.640 -0.000 0.000 0.220 81 D C 0.290 176.630 176.300 0.066 0.000 1.039 81 D CA 0.103 54.153 54.000 0.084 0.000 0.866 81 D CB 0.319 41.165 40.800 0.076 0.000 0.913 81 D HN 0.272 nan 8.370 nan 0.000 0.523 82 R N 0.884 121.432 120.500 0.081 0.000 2.449 82 R HA 0.147 4.487 4.340 -0.000 0.000 0.296 82 R C 1.501 177.816 176.300 0.026 0.000 1.047 82 R CA -0.115 56.022 56.100 0.061 0.000 1.018 82 R CB 1.147 31.500 30.300 0.088 0.000 0.962 82 R HN 0.006 nan 8.270 nan 0.000 0.428 83 R N 2.909 123.421 120.500 0.020 0.000 2.105 83 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 83 R C 1.793 178.079 176.300 -0.023 0.000 1.135 83 R CA 2.150 58.254 56.100 0.007 0.000 0.967 83 R CB 0.052 30.359 30.300 0.013 0.000 0.861 83 R HN 0.772 nan 8.270 nan 0.000 0.442 84 E N -0.168 120.013 120.200 -0.031 0.000 2.153 84 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 84 E C 1.657 178.126 176.600 -0.218 0.000 0.988 84 E CA 1.577 57.927 56.400 -0.083 0.000 0.811 84 E CB -0.148 29.534 29.700 -0.030 0.000 0.746 84 E HN 0.237 nan 8.360 nan 0.000 0.466 85 V N 1.420 121.205 119.914 -0.214 0.000 2.453 85 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 85 V C 2.310 178.248 176.094 -0.259 0.000 1.048 85 V CA 2.003 64.086 62.300 -0.362 0.000 1.049 85 V CB -0.491 31.203 31.823 -0.214 0.000 0.672 85 V HN 0.189 nan 8.190 nan 0.000 0.457 86 K N 0.254 120.584 120.400 -0.116 0.000 2.057 86 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 86 K C 2.173 178.793 176.600 0.034 0.000 1.049 86 K CA 1.766 58.070 56.287 0.029 0.000 0.931 86 K CB -0.216 32.357 32.500 0.121 0.000 0.714 86 K HN 0.552 nan 8.250 nan 0.000 0.440 87 E N 0.761 120.926 120.200 -0.059 0.000 2.058 87 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 87 E C 2.031 178.530 176.600 -0.168 0.000 0.997 87 E CA 1.086 57.431 56.400 -0.090 0.000 0.801 87 E CB -0.129 29.520 29.700 -0.084 0.000 0.746 87 E HN 0.125 nan 8.360 nan 0.000 0.450 88 L N 0.943 122.003 121.223 -0.272 0.000 2.083 88 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 88 L C 2.212 178.789 176.870 -0.488 0.000 1.083 88 L CA 1.898 56.526 54.840 -0.355 0.000 0.752 88 L CB -0.525 41.235 42.059 -0.498 0.000 0.899 88 L HN 0.035 nan 8.230 nan 0.000 0.433 89 A N -0.330 122.100 122.820 -0.650 0.000 1.908 89 A HA -0.192 4.127 4.320 -0.000 0.000 0.218 89 A C 2.233 179.593 177.584 -0.373 0.000 1.181 89 A CA 2.174 53.678 52.037 -0.887 0.000 0.627 89 A CB -0.969 17.723 19.000 -0.514 0.000 0.818 89 A HN 0.522 nan 8.150 nan 0.000 0.445 90 L N -0.788 120.317 121.223 -0.197 0.000 2.217 90 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 90 L C 2.435 179.221 176.870 -0.139 0.000 1.107 90 L CA 0.826 55.571 54.840 -0.158 0.000 0.783 90 L CB -0.425 41.538 42.059 -0.161 0.000 0.919 90 L HN 0.305 nan 8.230 nan 0.000 0.442 91 E N 0.399 120.509 120.200 -0.151 0.000 2.112 91 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 91 E C 2.336 178.877 176.600 -0.100 0.000 0.979 91 E CA 1.218 57.552 56.400 -0.110 0.000 0.814 91 E CB -0.152 29.490 29.700 -0.098 0.000 0.762 91 E HN 0.406 nan 8.360 nan 0.000 0.460 92 A N 0.961 123.690 122.820 -0.152 0.000 1.930 92 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 92 A C 1.438 179.000 177.584 -0.036 0.000 1.175 92 A CA 0.878 52.862 52.037 -0.089 0.000 0.627 92 A CB 0.222 19.144 19.000 -0.129 0.000 0.815 92 A HN 0.069 nan 8.150 nan 0.000 0.443 93 V N 1.049 120.924 119.914 -0.065 0.000 2.313 93 V HA 0.197 4.317 4.120 -0.000 0.000 0.262 93 V C -2.018 174.057 176.094 -0.031 0.000 1.011 93 V CA -0.790 61.508 62.300 -0.004 0.000 0.858 93 V CB 1.074 32.932 31.823 0.059 0.000 1.104 93 V HN 0.298 nan 8.190 nan 0.000 0.456 94 P HA -0.113 nan 4.420 nan 0.000 0.222 94 P C 1.745 179.014 177.300 -0.052 0.000 1.147 94 P CA 1.366 64.433 63.100 -0.054 0.000 0.790 94 P CB 0.229 31.903 31.700 -0.044 0.000 0.780 95 S N 0.047 115.727 115.700 -0.033 0.000 2.440 95 S HA -0.141 4.329 4.470 -0.000 0.000 0.238 95 S C 1.994 176.564 174.600 -0.050 0.000 1.010 95 S CA 0.869 59.047 58.200 -0.037 0.000 0.972 95 S CB -1.748 61.441 63.200 -0.019 0.000 0.774 95 S HN 0.117 nan 8.310 nan 0.000 0.501 96 L N 0.864 122.064 121.223 -0.038 0.000 2.191 96 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 96 L C 2.597 179.392 176.870 -0.126 0.000 1.103 96 L CA 1.260 56.080 54.840 -0.034 0.000 0.769 96 L CB -0.497 41.554 42.059 -0.014 0.000 0.908 96 L HN 0.346 nan 8.230 nan 0.000 0.438 97 K N -0.243 120.075 120.400 -0.137 0.000 2.360 97 K HA -0.070 4.250 4.320 -0.000 0.000 0.201 97 K C 0.695 177.201 176.600 -0.156 0.000 1.046 97 K CA 0.198 56.392 56.287 -0.155 0.000 0.945 97 K CB -0.213 32.215 32.500 -0.120 0.000 0.750 97 K HN 0.377 nan 8.250 nan 0.000 0.464 101 S N -1.156 114.471 115.700 -0.122 0.000 2.588 101 S HA 0.571 5.041 4.470 -0.000 0.000 0.275 101 S C 0.303 174.882 174.600 -0.036 0.000 1.130 101 S CA -0.345 57.787 58.200 -0.113 0.000 0.855 101 S CB 1.234 64.393 63.200 -0.068 0.000 1.116 101 S HN 1.178 nan 8.310 nan 0.000 0.472 102 V N -1.669 118.238 119.914 -0.012 0.000 2.469 102 V HA -0.046 4.074 4.120 -0.000 0.000 0.251 102 V C 0.576 176.714 176.094 0.072 0.000 1.064 102 V CA 1.898 64.236 62.300 0.064 0.000 1.066 102 V CB -0.835 31.006 31.823 0.030 0.000 0.667 102 V HN 0.851 nan 8.190 nan 0.000 0.461 103 D N 0.880 121.303 120.400 0.039 0.000 2.559 103 D HA 0.103 4.743 4.640 -0.000 0.000 0.234 103 D C 0.955 177.277 176.300 0.036 0.000 1.226 103 D CA 0.696 54.717 54.000 0.035 0.000 0.830 103 D CB 0.379 41.189 40.800 0.017 0.000 1.028 103 D HN 0.789 nan 8.370 nan 0.000 0.492 104 D N -0.414 120.019 120.400 0.056 0.000 2.363 104 D HA -0.011 4.629 4.640 -0.000 0.000 0.220 104 D C 1.698 178.032 176.300 0.058 0.000 0.994 104 D CA 0.727 54.760 54.000 0.055 0.000 0.890 104 D CB -0.122 40.722 40.800 0.073 0.000 0.906 104 D HN 0.180 nan 8.370 nan 0.000 0.530 105 G N 0.928 109.761 108.800 0.055 0.000 2.189 105 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.267 105 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.267 105 G C 0.979 175.890 174.900 0.018 0.000 0.975 105 G CA 0.855 45.974 45.100 0.031 0.000 0.644 105 G HN 0.665 nan 8.290 nan 0.000 0.537 106 I N -4.493 116.110 120.570 0.055 0.000 4.244 106 I HA 0.569 4.739 4.170 -0.000 0.000 0.318 106 I C 1.058 177.171 176.117 -0.007 0.000 1.282 106 I CA -0.619 60.696 61.300 0.025 0.000 1.276 106 I CB 0.162 38.216 38.000 0.091 0.000 1.183 106 I HN -0.002 nan 8.210 nan 0.000 0.431 107 F N 3.988 123.853 119.950 -0.142 0.000 2.578 107 F HA 0.544 5.071 4.527 -0.000 0.000 0.376 107 F C 0.292 175.920 175.800 -0.287 0.000 1.085 107 F CA -0.869 56.909 58.000 -0.369 0.000 1.260 107 F CB 0.435 39.275 39.000 -0.267 0.000 1.095 107 F HN 0.180 nan 8.300 nan 0.000 0.573 108 A N 6.004 128.391 122.820 -0.723 0.000 2.414 108 A HA 0.723 5.043 4.320 -0.000 0.000 0.306 108 A C -1.364 175.889 177.584 -0.553 0.000 1.054 108 A CA -0.296 51.430 52.037 -0.517 0.000 0.724 108 A CB 1.451 20.234 19.000 -0.362 0.000 1.267 108 A HN 1.166 nan 8.150 nan 0.000 0.418 109 V N 0.190 119.938 119.914 -0.276 0.000 2.540 109 V HA 0.902 5.022 4.120 -0.000 0.000 0.302 109 V C -1.019 175.227 176.094 0.254 0.000 1.035 109 V CA -0.774 61.537 62.300 0.018 0.000 0.873 109 V CB 0.853 32.730 31.823 0.090 0.000 0.992 109 V HN 0.684 nan 8.190 nan 0.000 0.428 110 L N 5.690 127.078 121.223 0.275 0.000 2.370 110 L HA 0.781 5.121 4.340 -0.000 0.000 0.266 110 L C -0.600 176.221 176.870 -0.082 0.000 1.002 110 L CA -0.577 54.324 54.840 0.101 0.000 0.818 110 L CB 2.048 44.093 42.059 -0.025 0.000 1.325 110 L HN 0.894 nan 8.230 nan 0.000 0.418 111 Y N -0.502 119.522 120.300 -0.460 0.000 2.562 111 Y HA 0.735 5.285 4.550 -0.000 0.000 0.343 111 Y C -1.053 174.575 175.900 -0.455 0.000 1.025 111 Y CA -1.874 55.806 58.100 -0.700 0.000 1.082 111 Y CB 0.831 38.526 38.460 -1.276 0.000 1.264 111 Y HN 0.290 nan 8.280 nan 0.000 0.478 112 F N 2.052 121.830 119.950 -0.286 0.000 2.471 112 F HA 0.206 4.733 4.527 -0.000 0.000 0.365 112 F C 1.591 177.241 175.800 -0.250 0.000 1.095 112 F CA 0.376 58.217 58.000 -0.266 0.000 1.174 112 F CB 1.392 40.307 39.000 -0.142 0.000 1.105 112 F HN 0.818 nan 8.300 nan 0.000 0.535 113 T N -0.183 114.182 114.554 -0.316 0.000 2.985 113 T HA 0.035 4.385 4.350 -0.000 0.000 0.266 113 T C 0.304 174.780 174.700 -0.372 0.000 1.076 113 T CA 0.533 62.448 62.100 -0.308 0.000 1.135 113 T CB -0.193 68.451 68.868 -0.373 0.000 0.890 113 T HN 0.598 nan 8.240 nan 0.000 0.480 114 K N -0.952 119.350 120.400 -0.163 0.000 2.607 114 K HA 0.676 4.996 4.320 -0.000 0.000 0.287 114 K C -0.922 175.707 176.600 0.049 0.000 0.996 114 K CA -1.127 55.119 56.287 -0.068 0.000 0.876 114 K CB 1.492 33.940 32.500 -0.086 0.000 1.496 114 K HN 0.231 nan 8.250 nan 0.000 0.415 115 G N -0.037 108.764 108.800 0.002 0.000 2.387 115 G HA2 0.439 4.399 3.960 -0.000 0.000 0.294 115 G HA3 0.439 4.399 3.960 -0.000 0.000 0.294 115 G C -2.061 172.786 174.900 -0.088 0.000 1.509 115 G CA -0.528 44.558 45.100 -0.024 0.000 0.806 115 G HN 0.776 nan 8.290 nan 0.000 0.546 116 E N -1.083 119.020 120.200 -0.161 0.000 2.292 116 E HA 0.869 5.219 4.350 -0.000 0.000 0.272 116 E C -0.092 176.219 176.600 -0.482 0.000 0.881 116 E CA -0.480 55.752 56.400 -0.281 0.000 0.754 116 E CB 1.629 31.215 29.700 -0.191 0.000 1.201 116 E HN 2.043 nan 8.360 nan 0.000 0.425 117 G N 0.164 108.371 108.800 -0.989 0.000 2.605 117 G HA2 0.685 4.645 3.960 -0.000 0.000 0.296 117 G HA3 0.685 4.645 3.960 -0.000 0.000 0.296 117 G C -0.926 173.342 174.900 -1.054 0.000 1.304 117 G CA -0.706 43.651 45.100 -1.239 0.000 0.941 117 G HN 0.731 nan 8.290 nan 0.000 0.475 118 T N 0.614 114.809 114.554 -0.599 0.000 2.921 118 T HA 0.497 4.847 4.350 -0.000 0.000 0.297 118 T C -0.563 173.941 174.700 -0.327 0.000 1.013 118 T CA -0.180 61.691 62.100 -0.381 0.000 0.990 118 T CB 1.404 70.101 68.868 -0.284 0.000 1.023 118 T HN 0.389 nan 8.240 nan 0.000 0.447 119 I N 2.213 122.597 120.570 -0.310 0.000 2.354 119 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 119 I C -0.274 175.537 176.117 -0.511 0.000 0.989 119 I CA -0.593 60.410 61.300 -0.496 0.000 1.188 119 I CB 1.078 38.749 38.000 -0.549 0.000 1.342 119 I HN 0.568 nan 8.210 nan 0.000 0.457 120 C N 4.016 122.848 119.300 -0.781 0.000 2.411 120 C HA 0.696 5.156 4.460 -0.000 0.000 0.330 120 C C 0.288 174.806 174.990 -0.788 0.000 1.224 120 C CA -0.425 58.031 59.018 -0.936 0.000 1.770 120 C CB 1.206 27.952 27.740 -1.656 0.000 2.297 120 C HN 0.762 nan 8.230 nan 0.000 0.507 121 S N 0.723 116.160 115.700 -0.438 0.000 2.566 121 S HA 0.455 4.925 4.470 -0.000 0.000 0.298 121 S C 0.244 174.852 174.600 0.013 0.000 1.083 121 S CA -0.522 57.606 58.200 -0.120 0.000 0.978 121 S CB 1.223 64.397 63.200 -0.042 0.000 1.073 121 S HN 0.699 nan 8.310 nan 0.000 0.491 122 F N 2.494 122.499 119.950 0.092 0.000 2.046 122 F HA 0.040 4.567 4.527 0.000 0.000 0.297 122 F C 1.081 176.918 175.800 0.061 0.000 1.123 122 F CA 2.022 60.102 58.000 0.134 0.000 1.199 122 F CB -0.524 38.560 39.000 0.139 0.000 0.972 122 F HN 0.578 nan 8.300 nan 0.000 0.474 123 K N 0.734 121.051 120.400 -0.139 0.000 2.235 123 K HA 0.681 5.001 4.320 -0.000 0.000 0.266 123 K C 0.033 176.570 176.600 -0.105 0.000 0.980 123 K CA -0.276 55.870 56.287 -0.235 0.000 0.849 123 K CB 0.293 nan 32.500 nan 0.000 1.098 123 K HN 1.209 nan 8.250 nan 0.000 0.445 124 G N -0.441 108.280 108.800 -0.131 0.000 2.459 124 G HA2 0.460 4.420 3.960 -0.000 0.000 0.685 124 G HA3 0.460 4.420 3.960 -0.000 0.000 0.685 124 G C -0.198 174.638 174.900 -0.107 0.000 1.303 124 G CA 0.122 45.167 45.100 -0.091 0.000 0.907 124 G HN 1.494 nan 8.290 nan 0.000 0.632 125 E N 0.585 120.732 120.200 -0.089 0.000 2.398 125 E HA 0.516 4.866 4.350 -0.000 0.000 0.263 125 E C 0.771 177.300 176.600 -0.118 0.000 1.046 125 E CA -0.006 56.337 56.400 -0.095 0.000 0.908 125 E CB 0.258 29.914 29.700 -0.073 0.000 0.963 125 E HN 0.821 nan 8.360 nan 0.000 0.431 126 N N 1.384 120.003 118.700 -0.135 0.000 2.407 126 N HA 0.087 4.827 4.740 -0.000 0.000 0.250 126 N C -0.233 175.197 175.510 -0.134 0.000 1.236 126 N CA 0.185 53.133 53.050 -0.170 0.000 0.879 126 N CB 0.869 39.253 38.487 -0.171 0.000 1.088 126 N HN 0.762 nan 8.380 nan 0.000 0.450 127 E N 0.469 120.583 120.200 -0.142 0.000 2.134 127 E HA 0.256 4.606 4.350 -0.000 0.000 0.278 127 E C -0.770 175.789 176.600 -0.069 0.000 0.959 127 E CA -0.645 55.707 56.400 -0.080 0.000 0.783 127 E CB 0.574 30.235 29.700 -0.065 0.000 1.095 127 E HN 0.628 nan 8.360 nan 0.000 0.399 128 T N 1.538 116.061 114.554 -0.052 0.000 2.918 128 T HA 0.718 5.068 4.350 -0.000 0.000 0.286 128 T C -0.372 174.335 174.700 0.013 0.000 1.026 128 T CA -0.788 61.239 62.100 -0.122 0.000 1.031 128 T CB 0.750 69.528 68.868 -0.150 0.000 1.046 128 T HN 0.419 nan 8.240 nan 0.000 0.479 129 F N -1.401 118.489 119.950 -0.100 0.000 2.686 129 F HA 0.829 5.356 4.527 -0.000 0.000 0.311 129 F C -1.107 174.660 175.800 -0.056 0.000 1.128 129 F CA -1.143 56.811 58.000 -0.077 0.000 0.946 129 F CB 1.199 40.143 39.000 -0.094 0.000 1.336 129 F HN 0.619 nan 8.300 nan 0.000 0.457 130 S N 1.292 117.144 115.700 0.254 0.000 2.542 130 S HA 0.880 5.350 4.470 -0.000 0.000 0.293 130 S C -1.064 173.721 174.600 0.308 0.000 1.089 130 S CA -0.711 57.603 58.200 0.191 0.000 0.961 130 S CB 1.969 65.314 63.200 0.242 0.000 1.062 130 S HN 0.796 nan 8.310 nan 0.000 0.483 131 L N 0.000 121.308 121.223 0.142 0.000 2.949 131 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 131 L CA 0.000 54.884 54.840 0.073 0.000 0.813 131 L CB 0.000 42.103 42.059 0.073 0.000 0.961 131 L HN 0.000 nan 8.230 nan 0.000 0.502