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 3h3h_1_B DATA FIRST_RESID 2 DATA SEQUENCE EPITQAFAQQ FSREWIDAWN AHDLDAILSH YADGFEXSSP XIVQIAGEPS DATA SEQUENCE GRLRGKEQVG AYWREALRXI PDLHFEWIAT LAGVDSVAIH YRGAKGRLAL DATA SEQUENCE EVFHFGPDRR VVKALAHYAG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.573 176.600 -0.045 0.000 1.382 2 E CA 0.000 56.379 56.400 -0.036 0.000 0.976 2 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 3 P HA 0.177 nan 4.420 nan 0.000 0.271 3 P C 0.285 177.548 177.300 -0.062 0.000 1.244 3 P CA -0.523 62.555 63.100 -0.035 0.000 0.793 3 P CB 0.444 32.135 31.700 -0.015 0.000 0.984 4 I N 1.079 121.604 120.570 -0.075 0.000 2.996 4 I HA -0.090 4.079 4.170 -0.001 0.000 0.310 4 I C 1.411 177.505 176.117 -0.038 0.000 1.225 4 I CA 0.871 62.105 61.300 -0.109 0.000 1.442 4 I CB -0.957 37.003 38.000 -0.067 0.000 1.334 4 I HN 0.524 nan 8.210 nan 0.000 0.550 5 T N 4.031 118.571 114.554 -0.023 0.000 2.882 5 T HA 0.154 4.504 4.350 -0.001 0.000 0.287 5 T C 0.991 175.735 174.700 0.075 0.000 1.014 5 T CA -0.681 61.436 62.100 0.027 0.000 1.049 5 T CB 1.796 70.680 68.868 0.027 0.000 1.001 5 T HN 0.495 nan 8.240 nan 0.000 0.525 6 Q N 0.780 120.615 119.800 0.058 0.000 2.096 6 Q HA -0.133 4.206 4.340 -0.001 0.000 0.204 6 Q C 2.633 178.678 176.000 0.076 0.000 0.982 6 Q CA 1.995 57.837 55.803 0.066 0.000 0.850 6 Q CB -1.074 27.695 28.738 0.051 0.000 0.901 6 Q HN 0.946 nan 8.270 nan 0.000 0.422 7 A N 0.497 123.361 122.820 0.073 0.000 1.869 7 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 7 A C 1.975 179.600 177.584 0.069 0.000 1.203 7 A CA 1.810 53.889 52.037 0.071 0.000 0.638 7 A CB -1.168 17.875 19.000 0.072 0.000 0.831 7 A HN 0.426 nan 8.150 nan 0.000 0.450 8 F N 0.698 120.619 119.950 -0.048 0.000 2.102 8 F HA -0.049 4.477 4.527 -0.001 0.000 0.298 8 F C 2.569 178.327 175.800 -0.069 0.000 1.105 8 F CA 1.346 59.291 58.000 -0.092 0.000 1.239 8 F CB -0.450 38.437 39.000 -0.189 0.000 0.991 8 F HN 0.255 nan 8.300 nan 0.000 0.474 9 A N -0.127 122.695 122.820 0.003 0.000 1.902 9 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 9 A C 2.151 179.727 177.584 -0.013 0.000 1.181 9 A CA 1.620 53.651 52.037 -0.010 0.000 0.623 9 A CB -0.660 18.393 19.000 0.089 0.000 0.818 9 A HN 0.494 nan 8.150 nan 0.000 0.443 10 Q N -0.694 119.126 119.800 0.034 0.000 2.049 10 Q HA -0.192 4.148 4.340 -0.001 0.000 0.198 10 Q C 2.251 178.211 176.000 -0.066 0.000 0.971 10 Q CA 1.665 57.533 55.803 0.109 0.000 0.833 10 Q CB -0.503 28.344 28.738 0.181 0.000 0.896 10 Q HN 0.891 nan 8.270 nan 0.000 0.434 11 Q N -0.075 119.652 119.800 -0.121 0.000 2.020 11 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 11 Q C 2.053 177.869 176.000 -0.307 0.000 0.982 11 Q CA 1.361 57.059 55.803 -0.175 0.000 0.838 11 Q CB -0.243 28.406 28.738 -0.149 0.000 0.899 11 Q HN 0.286 nan 8.270 nan 0.000 0.423 12 F N 1.170 120.770 119.950 -0.583 0.000 2.065 12 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 12 F C 2.302 177.761 175.800 -0.568 0.000 1.112 12 F CA 2.086 59.700 58.000 -0.644 0.000 1.212 12 F CB -0.582 37.911 39.000 -0.845 0.000 0.975 12 F HN 0.035 nan 8.300 nan 0.000 0.476 13 S N 1.076 116.383 115.700 -0.655 0.000 2.359 13 S HA -0.199 4.271 4.470 -0.001 0.000 0.224 13 S C 2.020 175.982 174.600 -1.063 0.000 1.035 13 S CA 1.230 58.861 58.200 -0.949 0.000 1.018 13 S CB -0.405 62.240 63.200 -0.926 0.000 0.876 13 S HN 0.375 nan 8.310 nan 0.000 0.448 14 R N 1.230 121.197 120.500 -0.889 0.000 2.097 14 R HA -0.138 4.201 4.340 -0.001 0.000 0.236 14 R C 2.229 178.285 176.300 -0.406 0.000 1.135 14 R CA 1.678 57.445 56.100 -0.555 0.000 0.934 14 R CB -0.710 29.442 30.300 -0.246 0.000 0.846 14 R HN 0.592 nan 8.270 nan 0.000 0.431 15 E N -0.779 119.178 120.200 -0.405 0.000 2.072 15 E HA -0.209 4.141 4.350 -0.001 0.000 0.191 15 E C 1.799 178.159 176.600 -0.400 0.000 0.985 15 E CA 1.023 57.241 56.400 -0.303 0.000 0.801 15 E CB -0.228 29.370 29.700 -0.170 0.000 0.750 15 E HN 0.385 nan 8.360 nan 0.000 0.452 16 W N 1.494 122.237 121.300 -0.929 0.000 2.379 16 W HA -0.152 4.508 4.660 0.001 0.000 0.307 16 W C 1.846 178.147 176.519 -0.363 0.000 1.200 16 W CA 1.009 57.858 57.345 -0.827 0.000 1.297 16 W CB -0.004 28.681 29.460 -1.291 0.000 1.140 16 W HN -0.064 nan 8.180 nan 0.000 0.507 17 I N 0.855 121.310 120.570 -0.191 0.000 2.179 17 I HA -0.291 3.879 4.170 -0.001 0.000 0.242 17 I C 1.799 177.775 176.117 -0.236 0.000 1.088 17 I CA 1.893 63.078 61.300 -0.193 0.000 1.357 17 I CB -1.521 36.364 38.000 -0.192 0.000 1.051 17 I HN 0.000 nan 8.210 nan 0.000 0.409 18 D N 0.928 121.192 120.400 -0.227 0.000 2.144 18 D HA -0.087 4.553 4.640 -0.001 0.000 0.199 18 D C 2.253 178.413 176.300 -0.234 0.000 0.984 18 D CA 1.389 55.276 54.000 -0.188 0.000 0.834 18 D CB -0.005 40.710 40.800 -0.141 0.000 0.955 18 D HN 0.303 nan 8.370 nan 0.000 0.465 19 A N -0.081 122.569 122.820 -0.284 0.000 1.898 19 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 19 A C 2.134 179.433 177.584 -0.476 0.000 1.181 19 A CA 0.955 52.790 52.037 -0.337 0.000 0.620 19 A CB -1.153 17.654 19.000 -0.321 0.000 0.819 19 A HN 0.266 nan 8.150 nan 0.000 0.442 20 W N 0.556 121.497 121.300 -0.598 0.000 2.335 20 W HA -0.158 4.502 4.660 -0.000 0.000 0.311 20 W C 2.104 178.268 176.519 -0.592 0.000 1.213 20 W CA 1.371 58.297 57.345 -0.698 0.000 1.274 20 W CB -0.269 28.526 29.460 -1.108 0.000 1.148 20 W HN 0.317 nan 8.180 nan 0.000 0.498 21 N N -0.143 118.348 118.700 -0.349 0.000 2.309 21 N HA -0.091 4.648 4.740 -0.001 0.000 0.182 21 N C 1.549 176.709 175.510 -0.583 0.000 1.018 21 N CA 1.569 54.392 53.050 -0.380 0.000 0.876 21 N CB -0.849 37.502 38.487 -0.225 0.000 0.972 21 N HN 0.102 nan 8.380 nan 0.000 0.434 22 A N -0.173 122.385 122.820 -0.436 0.000 2.208 22 A HA 0.003 4.322 4.320 -0.001 0.000 0.209 22 A C -0.242 177.134 177.584 -0.346 0.000 1.161 22 A CA 0.200 52.013 52.037 -0.374 0.000 0.782 22 A CB -0.809 18.055 19.000 -0.226 0.000 0.816 22 A HN 0.549 nan 8.150 nan 0.000 0.477 23 H N -0.812 118.146 119.070 -0.186 0.000 2.713 23 H HA -0.161 4.395 4.556 -0.001 0.000 0.311 23 H C -0.484 174.726 175.328 -0.197 0.000 1.175 23 H CA 0.540 56.475 56.048 -0.188 0.000 1.143 23 H CB -1.140 28.558 29.762 -0.106 0.000 1.434 23 H HN 0.487 nan 8.280 nan 0.000 0.418 24 D N 0.826 121.118 120.400 -0.181 0.000 2.477 24 D HA 0.093 4.733 4.640 -0.001 0.000 0.239 24 D C 0.841 177.008 176.300 -0.223 0.000 1.102 24 D CA -0.550 53.353 54.000 -0.162 0.000 0.901 24 D CB 0.732 41.440 40.800 -0.153 0.000 1.026 24 D HN 0.213 nan 8.370 nan 0.000 0.515 25 L N 3.719 124.837 121.223 -0.175 0.000 2.083 25 L HA -0.068 4.271 4.340 -0.001 0.000 0.209 25 L C 1.592 178.409 176.870 -0.090 0.000 1.083 25 L CA 1.890 56.631 54.840 -0.165 0.000 0.752 25 L CB -0.441 41.576 42.059 -0.071 0.000 0.899 25 L HN 0.377 nan 8.230 nan 0.000 0.433 26 D N -0.827 119.535 120.400 -0.063 0.000 2.123 26 D HA -0.212 4.427 4.640 -0.001 0.000 0.196 26 D C 2.129 178.400 176.300 -0.048 0.000 0.992 26 D CA 1.457 55.436 54.000 -0.035 0.000 0.833 26 D CB 0.009 40.789 40.800 -0.033 0.000 0.954 26 D HN 0.447 nan 8.370 nan 0.000 0.455 27 A N -0.013 122.755 122.820 -0.087 0.000 1.898 27 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 27 A C 2.371 179.935 177.584 -0.034 0.000 1.181 27 A CA 1.205 53.190 52.037 -0.088 0.000 0.620 27 A CB -0.807 18.130 19.000 -0.104 0.000 0.819 27 A HN 0.371 nan 8.150 nan 0.000 0.442 28 I N -0.306 120.193 120.570 -0.119 0.000 2.127 28 I HA -0.293 3.877 4.170 -0.001 0.000 0.241 28 I C 2.314 178.633 176.117 0.337 0.000 1.075 28 I CA 1.400 62.656 61.300 -0.073 0.000 1.334 28 I CB -0.339 37.303 38.000 -0.597 0.000 1.040 28 I HN 0.271 nan 8.210 nan 0.000 0.405 29 L N 0.409 121.764 121.223 0.220 0.000 2.275 29 L HA -0.146 4.194 4.340 -0.001 0.000 0.215 29 L C 2.691 179.723 176.870 0.271 0.000 1.119 29 L CA 1.204 56.222 54.840 0.297 0.000 0.790 29 L CB -0.561 41.599 42.059 0.168 0.000 0.919 29 L HN 0.395 nan 8.230 nan 0.000 0.443 30 S N -1.632 114.123 115.700 0.092 0.000 2.442 30 S HA -0.200 4.270 4.470 -0.001 0.000 0.236 30 S C 1.722 176.267 174.600 -0.093 0.000 1.007 30 S CA 0.805 58.972 58.200 -0.055 0.000 0.965 30 S CB -0.492 62.585 63.200 -0.205 0.000 0.773 30 S HN 0.492 nan 8.310 nan 0.000 0.504 31 H N -0.490 118.717 119.070 0.228 0.000 2.548 31 H HA 0.278 4.834 4.556 -0.001 0.000 0.265 31 H C -0.481 174.842 175.328 -0.008 0.000 0.969 31 H CA 0.312 56.457 56.048 0.162 0.000 1.155 31 H CB -0.018 29.856 29.762 0.187 0.000 1.394 31 H HN 0.494 nan 8.280 nan 0.000 0.570 32 Y N 0.196 120.582 120.300 0.144 0.000 2.446 32 Y HA 0.499 5.049 4.550 -0.001 0.000 0.338 32 Y C 0.427 176.364 175.900 0.062 0.000 1.055 32 Y CA -1.094 56.985 58.100 -0.036 0.000 1.101 32 Y CB 1.182 39.343 38.460 -0.499 0.000 1.221 32 Y HN -0.039 nan 8.280 nan 0.000 0.460 33 A N 1.892 124.856 122.820 0.239 0.000 2.351 33 A HA 0.235 4.555 4.320 -0.001 0.000 0.257 33 A C -0.337 177.442 177.584 0.325 0.000 1.087 33 A CA -0.723 51.459 52.037 0.241 0.000 0.798 33 A CB 0.033 19.153 19.000 0.200 0.000 1.033 33 A HN 0.727 nan 8.150 nan 0.000 0.488 34 D N 0.553 121.090 120.400 0.228 0.000 2.488 34 D HA 0.332 4.972 4.640 -0.001 0.000 0.238 34 D C 1.339 177.757 176.300 0.197 0.000 1.138 34 D CA 2.007 56.128 54.000 0.202 0.000 0.873 34 D CB 0.470 41.344 40.800 0.123 0.000 1.183 34 D HN 1.144 nan 8.370 nan 0.000 0.458 35 G N 2.082 110.973 108.800 0.152 0.000 2.179 35 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.257 35 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.257 35 G C 0.395 175.343 174.900 0.080 0.000 1.010 35 G CA 0.378 45.514 45.100 0.060 0.000 0.736 35 G HN 0.542 nan 8.290 nan 0.000 0.513 36 F N 0.362 120.367 119.950 0.092 0.000 2.553 36 F HA 0.668 5.195 4.527 -0.001 0.000 0.356 36 F C 0.564 176.416 175.800 0.087 0.000 1.142 36 F CA -0.588 57.490 58.000 0.130 0.000 1.322 36 F CB 0.695 39.858 39.000 0.271 0.000 1.126 36 F HN 0.336 nan 8.300 nan 0.000 0.599 40 S N 4.340 120.050 115.700 0.016 0.000 2.533 40 S HA 0.793 5.263 4.470 -0.001 0.000 0.271 40 S C -2.940 171.684 174.600 0.041 0.000 1.143 40 S CA -0.990 57.239 58.200 0.049 0.000 0.891 40 S CB 1.480 64.772 63.200 0.154 0.000 1.105 40 S HN 0.504 nan 8.310 nan 0.000 0.468 44 V N 1.736 121.623 119.914 -0.045 0.000 2.295 44 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 44 V C 2.401 178.480 176.094 -0.025 0.000 1.049 44 V CA 2.021 64.302 62.300 -0.032 0.000 1.024 44 V CB -0.565 31.247 31.823 -0.018 0.000 0.648 44 V HN 0.391 nan 8.190 nan 0.000 0.447 45 Q N -0.583 119.205 119.800 -0.020 0.000 2.049 45 Q HA 0.000 4.340 4.340 -0.001 0.000 0.198 45 Q C 2.203 178.202 176.000 -0.000 0.000 0.971 45 Q CA 1.732 57.529 55.803 -0.009 0.000 0.833 45 Q CB -0.149 28.582 28.738 -0.010 0.000 0.896 45 Q HN 0.612 nan 8.270 nan 0.000 0.434 46 I N -0.003 120.563 120.570 -0.006 0.000 2.368 46 I HA -0.069 4.101 4.170 -0.001 0.000 0.238 46 I C 2.197 178.338 176.117 0.041 0.000 1.076 46 I CA 0.783 62.102 61.300 0.031 0.000 1.397 46 I CB -0.474 37.560 38.000 0.056 0.000 1.141 46 I HN -0.016 nan 8.210 nan 0.000 0.430 47 A N 0.682 123.462 122.820 -0.067 0.000 2.125 47 A HA 0.048 4.368 4.320 -0.001 0.000 0.219 47 A C 1.872 179.461 177.584 0.008 0.000 1.156 47 A CA 1.131 53.133 52.037 -0.058 0.000 0.671 47 A CB -1.107 17.666 19.000 -0.378 0.000 0.794 47 A HN 0.713 nan 8.150 nan 0.000 0.459 48 G N -0.703 108.092 108.800 -0.007 0.000 2.221 48 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.265 48 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.265 48 G C -0.357 174.538 174.900 -0.007 0.000 1.041 48 G CA 0.328 45.429 45.100 0.003 0.000 0.807 48 G HN 0.458 nan 8.290 nan 0.000 0.502 49 E N -0.361 119.822 120.200 -0.028 0.000 2.055 49 E HA 0.312 4.662 4.350 -0.001 0.000 0.274 49 E C -1.438 175.145 176.600 -0.028 0.000 0.949 49 E CA -2.186 54.196 56.400 -0.030 0.000 0.775 49 E CB 1.519 31.190 29.700 -0.050 0.000 1.097 49 E HN 0.108 nan 8.360 nan 0.000 0.404 50 P HA -0.178 nan 4.420 nan 0.000 0.218 50 P C 1.330 178.619 177.300 -0.019 0.000 1.146 50 P CA 1.236 64.327 63.100 -0.016 0.000 0.813 50 P CB 0.327 32.020 31.700 -0.012 0.000 0.778 51 S N -1.778 113.908 115.700 -0.023 0.000 2.453 51 S HA 0.071 4.541 4.470 -0.001 0.000 0.231 51 S C 1.806 176.388 174.600 -0.030 0.000 1.005 51 S CA 0.780 58.965 58.200 -0.025 0.000 0.949 51 S CB -1.527 61.657 63.200 -0.027 0.000 0.774 51 S HN 0.291 nan 8.310 nan 0.000 0.510 52 G N 1.208 109.987 108.800 -0.036 0.000 2.153 52 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.252 52 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.252 52 G C 0.010 174.883 174.900 -0.045 0.000 0.994 52 G CA 0.190 45.266 45.100 -0.040 0.000 0.698 52 G HN 0.625 nan 8.290 nan 0.000 0.521 53 R N -0.921 119.548 120.500 -0.052 0.000 2.637 53 R HA 0.821 5.160 4.340 -0.001 0.000 0.291 53 R C -0.122 176.127 176.300 -0.084 0.000 0.963 53 R CA -0.686 55.380 56.100 -0.057 0.000 0.901 53 R CB 1.582 31.854 30.300 -0.046 0.000 1.160 53 R HN 0.202 nan 8.270 nan 0.000 0.457 54 L N 1.282 122.438 121.223 -0.111 0.000 2.327 54 L HA 0.654 4.994 4.340 -0.001 0.000 0.258 54 L C -0.524 176.214 176.870 -0.219 0.000 1.024 54 L CA -1.011 53.738 54.840 -0.151 0.000 0.825 54 L CB 2.588 44.539 42.059 -0.180 0.000 1.386 54 L HN 0.442 nan 8.230 nan 0.000 0.417 55 R N 0.176 120.523 120.500 -0.255 0.000 2.564 55 R HA 0.646 4.985 4.340 -0.001 0.000 0.284 55 R C -0.842 175.235 176.300 -0.372 0.000 1.031 55 R CA 0.030 55.935 56.100 -0.325 0.000 0.904 55 R CB 2.150 32.345 30.300 -0.175 0.000 1.199 55 R HN 0.869 nan 8.270 nan 0.000 0.443 56 G N 2.271 110.728 108.800 -0.571 0.000 2.663 56 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.686 56 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.686 56 G C 0.005 174.695 174.900 -0.350 0.000 1.246 56 G CA -0.379 44.509 45.100 -0.354 0.000 0.795 56 G HN 0.637 nan 8.290 nan 0.000 0.627 57 K N 0.016 120.388 120.400 -0.046 0.000 2.148 57 K HA -0.061 4.259 4.320 -0.001 0.000 0.204 57 K C 2.255 178.824 176.600 -0.051 0.000 1.050 57 K CA 1.522 57.841 56.287 0.053 0.000 0.942 57 K CB 0.077 32.668 32.500 0.152 0.000 0.724 57 K HN 0.663 nan 8.250 nan 0.000 0.446 58 E N 1.510 121.675 120.200 -0.058 0.000 2.028 58 E HA -0.262 4.087 4.350 -0.001 0.000 0.191 58 E C 2.217 178.763 176.600 -0.090 0.000 0.988 58 E CA 1.219 57.583 56.400 -0.059 0.000 0.799 58 E CB 0.113 29.787 29.700 -0.044 0.000 0.755 58 E HN 0.268 nan 8.360 nan 0.000 0.447 59 Q N 0.132 119.866 119.800 -0.111 0.000 2.020 59 Q HA -0.114 4.226 4.340 -0.001 0.000 0.198 59 Q C 2.246 178.202 176.000 -0.074 0.000 0.974 59 Q CA 1.682 57.437 55.803 -0.079 0.000 0.829 59 Q CB 0.190 28.880 28.738 -0.079 0.000 0.894 59 Q HN 0.241 nan 8.270 nan 0.000 0.433 60 V N 0.459 120.216 119.914 -0.263 0.000 2.379 60 V HA -0.140 3.980 4.120 -0.001 0.000 0.245 60 V C 2.326 178.082 176.094 -0.563 0.000 1.044 60 V CA 1.723 63.745 62.300 -0.463 0.000 1.036 60 V CB -1.097 30.252 31.823 -0.790 0.000 0.664 60 V HN 0.624 nan 8.190 nan 0.000 0.453 61 G N -0.085 108.495 108.800 -0.367 0.000 2.442 61 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.219 61 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.219 61 G C 1.763 176.638 174.900 -0.041 0.000 1.141 61 G CA 1.103 46.106 45.100 -0.161 0.000 0.763 61 G HN 0.601 nan 8.290 nan 0.000 0.554 62 A N 0.050 122.820 122.820 -0.084 0.000 1.908 62 A HA -0.009 4.310 4.320 -0.001 0.000 0.218 62 A C 2.217 179.727 177.584 -0.123 0.000 1.181 62 A CA 1.580 53.541 52.037 -0.126 0.000 0.627 62 A CB -0.591 18.276 19.000 -0.223 0.000 0.818 62 A HN 0.411 nan 8.150 nan 0.000 0.445 63 Y N -1.736 118.568 120.300 0.006 0.000 2.163 63 Y HA -0.211 4.339 4.550 0.000 0.000 0.288 63 Y C 2.337 178.437 175.900 0.334 0.000 1.136 63 Y CA 1.366 59.541 58.100 0.126 0.000 1.147 63 Y CB -0.435 38.090 38.460 0.107 0.000 0.987 63 Y HN 0.454 nan 8.280 nan 0.000 0.509 64 W N 0.281 121.762 121.300 0.303 0.000 2.363 64 W HA -0.112 4.547 4.660 -0.001 0.000 0.296 64 W C 2.593 179.198 176.519 0.144 0.000 1.212 64 W CA 1.067 58.587 57.345 0.291 0.000 1.260 64 W CB -1.224 28.408 29.460 0.288 0.000 1.131 64 W HN 0.049 nan 8.180 nan 0.000 0.530 65 R N 0.722 121.389 120.500 0.278 0.000 2.083 65 R HA -0.227 4.112 4.340 -0.001 0.000 0.237 65 R C 2.072 178.434 176.300 0.105 0.000 1.137 65 R CA 2.156 58.332 56.100 0.127 0.000 0.951 65 R CB -0.383 29.951 30.300 0.056 0.000 0.851 65 R HN -0.034 nan 8.270 nan 0.000 0.434 66 E N 0.171 120.437 120.200 0.109 0.000 2.107 66 E HA -0.065 4.285 4.350 -0.001 0.000 0.191 66 E C 1.653 178.328 176.600 0.124 0.000 0.982 66 E CA 1.378 57.827 56.400 0.082 0.000 0.809 66 E CB -0.148 29.577 29.700 0.041 0.000 0.756 66 E HN 0.442 nan 8.360 nan 0.000 0.459 67 A N 0.586 123.536 122.820 0.217 0.000 1.883 67 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 67 A C 2.264 179.926 177.584 0.130 0.000 1.186 67 A CA 1.612 53.778 52.037 0.215 0.000 0.624 67 A CB -0.809 18.390 19.000 0.333 0.000 0.822 67 A HN 0.353 nan 8.150 nan 0.000 0.444 68 L N -1.139 120.153 121.223 0.114 0.000 2.141 68 L HA -0.063 4.277 4.340 -0.001 0.000 0.209 68 L C 1.928 178.757 176.870 -0.067 0.000 1.094 68 L CA 0.560 55.392 54.840 -0.013 0.000 0.763 68 L CB -0.380 41.669 42.059 -0.018 0.000 0.908 68 L HN 0.408 nan 8.230 nan 0.000 0.437 72 P HA -0.095 nan 4.420 nan 0.000 0.226 72 P C 0.486 177.630 177.300 -0.260 0.000 1.153 72 P CA 1.307 64.278 63.100 -0.215 0.000 0.777 72 P CB 0.104 31.745 31.700 -0.098 0.000 0.794 73 D N -0.920 119.425 120.400 -0.092 0.000 2.463 73 D HA 0.041 4.680 4.640 -0.001 0.000 0.224 73 D C 0.665 177.057 176.300 0.153 0.000 1.174 73 D CA -0.777 53.259 54.000 0.060 0.000 0.829 73 D CB -1.037 39.795 40.800 0.052 0.000 0.993 73 D HN 0.137 nan 8.370 nan 0.000 0.497 74 L N 1.226 122.497 121.223 0.079 0.000 2.593 74 L HA 0.115 4.454 4.340 -0.001 0.000 0.287 74 L C -0.864 176.163 176.870 0.262 0.000 1.243 74 L CA 0.614 55.537 54.840 0.140 0.000 0.890 74 L CB 0.258 42.329 42.059 0.020 0.000 1.134 74 L HN 0.185 nan 8.230 nan 0.000 0.502 75 H N 3.921 123.017 119.070 0.043 0.000 3.026 75 H HA 0.482 5.038 4.556 -0.000 0.000 0.352 75 H C -1.675 173.785 175.328 0.220 0.000 1.090 75 H CA -0.631 55.433 56.048 0.025 0.000 1.268 75 H CB 0.871 30.681 29.762 0.079 0.000 1.816 75 H HN 0.391 nan 8.280 nan 0.000 0.518 76 F N 2.128 121.800 119.950 -0.463 0.000 2.469 76 F HA 0.319 4.846 4.527 0.000 0.000 0.332 76 F C 0.311 175.930 175.800 -0.302 0.000 1.103 76 F CA -0.973 56.893 58.000 -0.223 0.000 0.979 76 F CB 1.788 40.617 39.000 -0.285 0.000 1.137 76 F HN 0.580 nan 8.300 nan 0.000 0.463 77 E N 3.101 123.422 120.200 0.202 0.000 2.134 77 E HA 0.135 4.485 4.350 -0.001 0.000 0.278 77 E C -1.370 175.406 176.600 0.293 0.000 0.959 77 E CA -0.724 55.796 56.400 0.200 0.000 0.783 77 E CB 0.797 30.616 29.700 0.199 0.000 1.095 77 E HN 0.560 nan 8.360 nan 0.000 0.399 78 W N 7.241 128.582 121.300 0.068 0.000 2.446 78 W HA 0.186 4.845 4.660 -0.001 0.000 0.316 78 W C -0.281 176.263 176.519 0.043 0.000 1.376 78 W CA -0.541 56.847 57.345 0.072 0.000 1.300 78 W CB 0.158 29.647 29.460 0.047 0.000 1.351 78 W HN 0.693 nan 8.180 nan 0.000 0.530 79 I N 4.237 124.879 120.570 0.119 0.000 2.681 79 I HA 0.274 4.444 4.170 -0.001 0.000 0.247 79 I C 1.023 177.022 176.117 -0.197 0.000 1.091 79 I CA 0.571 61.807 61.300 -0.107 0.000 1.442 79 I CB -0.412 37.484 38.000 -0.173 0.000 1.219 79 I HN 0.405 nan 8.210 nan 0.000 0.451 80 A N -0.331 122.516 122.820 0.046 0.000 2.612 80 A HA 0.732 5.051 4.320 -0.001 0.000 0.293 80 A C -0.874 176.951 177.584 0.402 0.000 1.075 80 A CA -0.323 51.755 52.037 0.068 0.000 0.680 80 A CB 1.446 20.519 19.000 0.121 0.000 1.279 80 A HN -0.008 nan 8.150 nan 0.000 0.411 81 T N 0.927 115.702 114.554 0.368 0.000 2.861 81 T HA 0.652 5.002 4.350 -0.001 0.000 0.287 81 T C -1.169 173.653 174.700 0.204 0.000 1.003 81 T CA -0.152 62.176 62.100 0.380 0.000 0.977 81 T CB 0.820 69.975 68.868 0.479 0.000 0.996 81 T HN 0.487 nan 8.240 nan 0.000 0.448 82 L N 2.198 123.513 121.223 0.155 0.000 2.381 82 L HA 0.846 5.186 4.340 -0.001 0.000 0.268 82 L C -0.117 176.800 176.870 0.079 0.000 0.997 82 L CA -0.833 54.060 54.840 0.088 0.000 0.818 82 L CB 1.856 43.943 42.059 0.047 0.000 1.310 82 L HN 0.741 nan 8.230 nan 0.000 0.416 83 A N 0.981 123.837 122.820 0.060 0.000 2.317 83 A HA 0.896 5.216 4.320 -0.001 0.000 0.327 83 A C 0.163 177.764 177.584 0.028 0.000 1.178 83 A CA 0.137 52.205 52.037 0.051 0.000 0.817 83 A CB 1.092 20.122 19.000 0.050 0.000 1.189 83 A HN 0.782 nan 8.150 nan 0.000 0.489 84 G N -0.160 108.653 108.800 0.021 0.000 3.039 84 G HA2 0.446 4.406 3.960 -0.001 0.000 0.159 84 G HA3 0.446 4.406 3.960 -0.001 0.000 0.159 84 G C 0.678 175.588 174.900 0.016 0.000 1.284 84 G CA 0.374 45.481 45.100 0.012 0.000 0.996 84 G HN 0.590 nan 8.290 nan 0.000 0.592 85 V N 1.311 121.240 119.914 0.025 0.000 2.273 85 V HA 0.029 4.148 4.120 -0.001 0.000 0.242 85 V C 1.784 177.896 176.094 0.031 0.000 1.035 85 V CA 2.366 64.682 62.300 0.027 0.000 1.013 85 V CB -0.361 31.485 31.823 0.038 0.000 0.652 85 V HN 0.801 nan 8.190 nan 0.000 0.452 86 D N -0.713 119.730 120.400 0.071 0.000 2.535 86 D HA 0.121 4.761 4.640 -0.001 0.000 0.229 86 D C 0.214 176.615 176.300 0.169 0.000 1.238 86 D CA 0.337 54.404 54.000 0.111 0.000 0.824 86 D CB 0.127 41.017 40.800 0.151 0.000 1.045 86 D HN 0.514 nan 8.370 nan 0.000 0.500 87 S N -1.201 114.541 115.700 0.070 0.000 2.595 87 S HA 0.770 5.240 4.470 -0.001 0.000 0.281 87 S C -0.762 173.888 174.600 0.082 0.000 1.117 87 S CA -0.765 57.430 58.200 -0.009 0.000 0.873 87 S CB 2.230 65.164 63.200 -0.445 0.000 1.108 87 S HN -0.051 nan 8.310 nan 0.000 0.477 88 V N 0.816 120.834 119.914 0.174 0.000 2.680 88 V HA 0.852 4.972 4.120 -0.001 0.000 0.309 88 V C -0.138 176.081 176.094 0.208 0.000 1.052 88 V CA -0.602 61.812 62.300 0.190 0.000 0.908 88 V CB 1.704 33.662 31.823 0.225 0.000 1.001 88 V HN 1.272 nan 8.190 nan 0.000 0.431 89 A N 5.736 128.650 122.820 0.157 0.000 2.304 89 A HA 0.843 5.162 4.320 -0.001 0.000 0.314 89 A C -0.738 176.974 177.584 0.213 0.000 1.187 89 A CA -0.447 51.670 52.037 0.134 0.000 0.810 89 A CB 0.487 19.502 19.000 0.025 0.000 1.183 89 A HN 0.750 nan 8.150 nan 0.000 0.487 90 I N 2.729 123.463 120.570 0.273 0.000 2.339 90 I HA 0.237 4.406 4.170 -0.001 0.000 0.290 90 I C -0.318 176.034 176.117 0.392 0.000 0.994 90 I CA -0.543 60.942 61.300 0.309 0.000 1.191 90 I CB 1.343 39.427 38.000 0.139 0.000 1.343 90 I HN 0.787 nan 8.210 nan 0.000 0.458 91 H N 7.535 126.783 119.070 0.296 0.000 2.476 91 H HA 0.563 5.119 4.556 0.000 0.000 0.328 91 H C -1.432 174.102 175.328 0.342 0.000 1.073 91 H CA -0.494 55.665 56.048 0.186 0.000 1.229 91 H CB 0.704 30.521 29.762 0.091 0.000 1.432 91 H HN 0.454 nan 8.280 nan 0.000 0.477 92 Y N 1.561 121.769 120.300 -0.155 0.000 2.638 92 Y HA 0.449 4.999 4.550 -0.000 0.000 0.335 92 Y C -1.210 174.581 175.900 -0.183 0.000 1.155 92 Y CA -1.439 56.587 58.100 -0.123 0.000 1.046 92 Y CB 1.062 39.531 38.460 0.015 0.000 1.303 92 Y HN 0.603 nan 8.280 nan 0.000 0.460 93 R N 1.669 122.191 120.500 0.037 0.000 2.229 93 R HA 0.607 4.946 4.340 -0.001 0.000 0.328 93 R C 0.290 176.671 176.300 0.136 0.000 1.009 93 R CA -0.312 55.787 56.100 -0.001 0.000 0.864 93 R CB 0.789 31.118 30.300 0.047 0.000 1.085 93 R HN 1.105 nan 8.270 nan 0.000 0.453 94 G N 1.669 110.478 108.800 0.015 0.000 2.651 94 G HA2 0.219 4.179 3.960 -0.001 0.000 0.260 94 G HA3 0.219 4.179 3.960 -0.001 0.000 0.260 94 G C 0.879 175.957 174.900 0.297 0.000 1.216 94 G CA 0.030 45.194 45.100 0.108 0.000 0.913 94 G HN 0.811 nan 8.290 nan 0.000 0.535 95 A N -0.300 122.783 122.820 0.440 0.000 1.986 95 A HA -0.037 4.283 4.320 -0.001 0.000 0.220 95 A C 1.916 179.618 177.584 0.197 0.000 1.171 95 A CA 1.551 53.798 52.037 0.349 0.000 0.640 95 A CB -0.108 19.075 19.000 0.305 0.000 0.811 95 A HN 0.378 nan 8.150 nan 0.000 0.451 96 K N -1.856 118.623 120.400 0.131 0.000 2.537 96 K HA 0.312 4.632 4.320 -0.001 0.000 0.206 96 K C 0.886 177.522 176.600 0.059 0.000 1.041 96 K CA 0.547 56.880 56.287 0.077 0.000 1.090 96 K CB 0.200 32.722 32.500 0.038 0.000 0.833 96 K HN 0.752 nan 8.250 nan 0.000 0.493 97 G N 1.784 110.631 108.800 0.079 0.000 2.175 97 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.244 97 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.244 97 G C 0.085 175.005 174.900 0.033 0.000 0.982 97 G CA -0.215 44.921 45.100 0.059 0.000 0.641 97 G HN 0.318 nan 8.290 nan 0.000 0.527 98 R N -0.462 120.049 120.500 0.018 0.000 2.694 98 R HA 0.472 4.811 4.340 -0.001 0.000 0.268 98 R C 0.274 176.578 176.300 0.007 0.000 1.061 98 R CA -0.514 55.595 56.100 0.015 0.000 1.133 98 R CB 0.559 30.855 30.300 -0.006 0.000 1.020 98 R HN 0.181 nan 8.270 nan 0.000 0.475 99 L N 1.760 122.995 121.223 0.020 0.000 2.349 99 L HA 0.415 4.755 4.340 -0.001 0.000 0.275 99 L C -0.516 176.320 176.870 -0.056 0.000 1.115 99 L CA 0.490 55.314 54.840 -0.027 0.000 0.820 99 L CB 1.246 43.333 42.059 0.047 0.000 1.135 99 L HN 0.789 nan 8.230 nan 0.000 0.445 100 A N 5.304 127.942 122.820 -0.303 0.000 2.454 100 A HA 0.799 5.118 4.320 -0.001 0.000 0.302 100 A C -1.829 175.526 177.584 -0.381 0.000 1.079 100 A CA -0.549 51.137 52.037 -0.585 0.000 0.731 100 A CB 1.667 19.862 19.000 -1.341 0.000 1.299 100 A HN 0.617 nan 8.150 nan 0.000 0.413 101 L N 1.565 122.589 121.223 -0.331 0.000 2.555 101 L HA 0.535 4.875 4.340 -0.001 0.000 0.264 101 L C -1.042 175.771 176.870 -0.094 0.000 0.972 101 L CA 0.069 54.843 54.840 -0.110 0.000 0.876 101 L CB 1.175 43.145 42.059 -0.149 0.000 1.216 101 L HN 0.986 nan 8.230 nan 0.000 0.415 102 E N 3.161 123.328 120.200 -0.055 0.000 2.158 102 E HA 0.614 4.964 4.350 -0.001 0.000 0.271 102 E C -1.361 175.006 176.600 -0.388 0.000 0.911 102 E CA -0.524 55.733 56.400 -0.239 0.000 0.767 102 E CB 2.132 31.657 29.700 -0.292 0.000 1.120 102 E HN 0.456 nan 8.360 nan 0.000 0.405 103 V N 5.274 124.944 119.914 -0.408 0.000 2.435 103 V HA 0.419 4.538 4.120 -0.001 0.000 0.290 103 V C -0.827 174.943 176.094 -0.540 0.000 1.030 103 V CA -0.520 61.591 62.300 -0.315 0.000 0.881 103 V CB 0.734 32.487 31.823 -0.116 0.000 0.983 103 V HN 0.552 nan 8.190 nan 0.000 0.445 104 F N 3.301 123.120 119.950 -0.218 0.000 2.477 104 F HA 0.520 5.047 4.527 0.000 0.000 0.335 104 F C 0.431 175.923 175.800 -0.512 0.000 1.130 104 F CA -0.581 57.209 58.000 -0.351 0.000 0.948 104 F CB 1.155 39.842 39.000 -0.523 0.000 1.154 104 F HN 0.452 nan 8.300 nan 0.000 0.439 105 H N 3.513 122.475 119.070 -0.179 0.000 2.473 105 H HA 0.377 4.932 4.556 -0.001 0.000 0.327 105 H C -0.925 174.193 175.328 -0.350 0.000 1.105 105 H CA -0.368 55.606 56.048 -0.124 0.000 1.280 105 H CB 1.539 31.285 29.762 -0.026 0.000 1.450 105 H HN 0.417 nan 8.280 nan 0.000 0.492 106 F N 0.181 120.174 119.950 0.073 0.000 2.470 106 F HA 0.445 4.972 4.527 -0.001 0.000 0.329 106 F C 1.132 176.943 175.800 0.018 0.000 1.072 106 F CA -0.447 57.552 58.000 -0.000 0.000 0.989 106 F CB 1.581 40.516 39.000 -0.108 0.000 1.193 106 F HN 0.530 nan 8.300 nan 0.000 0.481 107 G N 0.860 109.770 108.800 0.185 0.000 2.642 107 G HA2 0.443 4.402 3.960 -0.001 0.000 0.291 107 G HA3 0.443 4.402 3.960 -0.001 0.000 0.291 107 G C -2.070 172.882 174.900 0.085 0.000 1.345 107 G CA -1.276 43.894 45.100 0.115 0.000 1.043 107 G HN 0.400 nan 8.290 nan 0.000 0.528 108 P HA 0.045 nan 4.420 nan 0.000 0.216 108 P C 1.252 178.564 177.300 0.020 0.000 1.150 108 P CA 1.994 65.109 63.100 0.026 0.000 0.837 108 P CB -0.038 31.679 31.700 0.027 0.000 0.786 109 D N -1.692 118.738 120.400 0.049 0.000 2.324 109 D HA 0.300 4.940 4.640 -0.001 0.000 0.235 109 D C 1.120 177.462 176.300 0.070 0.000 1.095 109 D CA 0.702 54.734 54.000 0.053 0.000 0.871 109 D CB -1.024 39.817 40.800 0.069 0.000 0.906 109 D HN 0.219 nan 8.370 nan 0.000 0.522 110 R N -0.376 120.156 120.500 0.054 0.000 3.875 110 R HA -0.187 4.153 4.340 -0.001 0.000 0.321 110 R C 0.711 177.237 176.300 0.377 0.000 1.196 110 R CA 1.584 57.722 56.100 0.063 0.000 0.868 110 R CB -3.082 27.186 30.300 -0.053 0.000 1.333 110 R HN 0.752 nan 8.270 nan 0.000 0.522 111 R N -0.840 119.854 120.500 0.324 0.000 2.828 111 R HA 0.697 5.037 4.340 -0.001 0.000 0.264 111 R C -0.012 176.338 176.300 0.083 0.000 1.022 111 R CA -0.596 55.668 56.100 0.274 0.000 1.021 111 R CB 1.910 32.316 30.300 0.176 0.000 1.163 111 R HN 0.088 nan 8.270 nan 0.000 0.494 112 V N 2.729 122.521 119.914 -0.203 0.000 2.470 112 V HA -0.017 4.102 4.120 -0.001 0.000 0.276 112 V C 1.367 177.449 176.094 -0.022 0.000 1.040 112 V CA 0.133 62.167 62.300 -0.444 0.000 1.008 112 V CB 1.133 32.594 31.823 -0.604 0.000 0.990 112 V HN 0.748 nan 8.190 nan 0.000 0.477 113 V N 1.916 121.849 119.914 0.032 0.000 3.307 113 V HA 0.393 4.512 4.120 -0.001 0.000 0.253 113 V C 0.572 176.819 176.094 0.255 0.000 1.149 113 V CA 0.565 62.975 62.300 0.183 0.000 1.112 113 V CB -0.210 31.685 31.823 0.120 0.000 0.777 113 V HN 0.747 nan 8.190 nan 0.000 0.464 114 K N 0.406 120.940 120.400 0.224 0.000 2.550 114 K HA 0.746 5.065 4.320 -0.001 0.000 0.252 114 K C -1.460 175.301 176.600 0.269 0.000 0.943 114 K CA 0.065 56.499 56.287 0.245 0.000 0.806 114 K CB 2.209 34.764 32.500 0.092 0.000 1.289 114 K HN 0.410 nan 8.250 nan 0.000 0.435 115 A N 3.752 126.748 122.820 0.292 0.000 2.449 115 A HA 0.787 5.106 4.320 -0.001 0.000 0.302 115 A C -1.899 175.731 177.584 0.076 0.000 1.048 115 A CA -0.718 51.391 52.037 0.120 0.000 0.708 115 A CB 1.039 20.167 19.000 0.214 0.000 1.274 115 A HN 0.446 nan 8.150 nan 0.000 0.410 116 L N 1.257 122.442 121.223 -0.063 0.000 2.409 116 L HA 0.738 5.078 4.340 -0.001 0.000 0.272 116 L C 0.365 177.125 176.870 -0.183 0.000 0.980 116 L CA -0.195 54.598 54.840 -0.078 0.000 0.826 116 L CB 1.755 43.803 42.059 -0.018 0.000 1.268 116 L HN 0.869 nan 8.230 nan 0.000 0.407 117 A N 1.656 124.333 122.820 -0.238 0.000 2.303 117 A HA 0.848 5.168 4.320 -0.001 0.000 0.317 117 A C -1.018 176.208 177.584 -0.598 0.000 1.149 117 A CA -0.262 51.588 52.037 -0.313 0.000 0.822 117 A CB 0.285 19.197 19.000 -0.146 0.000 1.131 117 A HN 0.789 nan 8.150 nan 0.000 0.493 118 H N -0.801 117.938 119.070 -0.552 0.000 2.894 118 H HA 0.641 5.196 4.556 -0.002 0.000 0.367 118 H C -1.735 173.168 175.328 -0.708 0.000 1.144 118 H CA -0.206 55.590 56.048 -0.420 0.000 1.180 118 H CB 1.357 30.971 29.762 -0.246 0.000 1.758 118 H HN 0.621 nan 8.280 nan 0.000 0.541 119 Y N 0.084 120.401 120.300 0.030 0.000 2.581 119 Y HA 0.780 5.329 4.550 -0.001 0.000 0.345 119 Y C -0.338 175.556 175.900 -0.010 0.000 1.036 119 Y CA -0.925 57.158 58.100 -0.029 0.000 1.042 119 Y CB 2.086 40.515 38.460 -0.052 0.000 1.289 119 Y HN 0.833 nan 8.280 nan 0.000 0.471 120 A N 0.473 123.388 122.820 0.159 0.000 2.594 120 A HA 0.890 5.210 4.320 -0.001 0.000 0.291 120 A C -0.138 177.487 177.584 0.068 0.000 1.105 120 A CA -0.314 51.777 52.037 0.091 0.000 0.694 120 A CB 1.267 20.302 19.000 0.057 0.000 1.291 120 A HN 1.807 nan 8.150 nan 0.000 0.410 121 G N 0.000 108.826 108.800 0.042 0.000 5.446 121 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 121 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 121 G CA 0.000 45.117 45.100 0.028 0.000 0.502 121 G HN 0.000 nan 8.290 nan 0.000 0.925