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 2b2t_1_A DATA FIRST_RESID 11 DATA SEQUENCE EEFETIERFX DCRIGRKGAT GATTTIYAVE ADGDPNAGFE KNKEPGEIQY DATA SEQUENCE LIKWKGWSHI HNTWETEETL KQQNVRGXKK LDNYKKKDQE TKRWLKNASP DATA SEQUENCE EDVEYYNCQQ ELTDDLHKQY QIVGRIIAHS NQKSAAGYPD YYCKWQGLPY DATA SEQUENCE SECSWEDGAL ISKKFQAXID EYFSRK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.412 176.600 -0.313 0.000 1.382 11 E CA 0.000 56.226 56.400 -0.290 0.000 0.976 11 E CB 0.000 29.574 29.700 -0.210 0.000 0.812 12 E N 0.672 120.634 120.200 -0.396 0.000 2.592 12 E HA 0.866 5.124 4.350 -0.154 0.000 0.184 12 E C 0.759 177.257 176.600 -0.169 0.000 1.056 12 E CA 0.758 57.030 56.400 -0.213 0.000 1.151 12 E CB -0.067 29.577 29.700 -0.093 0.000 1.435 12 E HN 1.474 nan 8.360 nan 0.000 0.496 13 F N -1.290 118.652 119.950 -0.012 0.000 2.183 13 F HA -0.038 4.396 4.527 -0.154 0.000 0.318 13 F C 0.040 175.822 175.800 -0.030 0.000 0.926 13 F CA 0.084 58.072 58.000 -0.020 0.000 0.912 13 F CB -0.225 38.778 39.000 0.004 0.000 4.135 13 F HN 0.358 nan 8.300 nan 0.000 0.137 14 E N -0.398 119.912 120.200 0.183 0.000 2.423 14 E HA 0.716 4.974 4.350 -0.154 0.000 0.269 14 E C -1.164 175.555 176.600 0.198 0.000 0.948 14 E CA -0.763 55.684 56.400 0.078 0.000 0.802 14 E CB 2.289 31.794 29.700 -0.325 0.000 1.339 14 E HN 0.476 nan 8.360 nan 0.000 0.445 15 T N 1.003 115.744 114.554 0.312 0.000 2.921 15 T HA 0.390 4.648 4.350 -0.154 0.000 0.297 15 T C 0.009 174.887 174.700 0.298 0.000 1.013 15 T CA -0.634 61.628 62.100 0.269 0.000 0.990 15 T CB 0.837 69.804 68.868 0.164 0.000 1.023 15 T HN 0.201 nan 8.240 nan 0.000 0.447 16 I N 3.157 123.764 120.570 0.061 0.000 2.533 16 I HA 0.137 4.214 4.170 -0.154 0.000 0.284 16 I C 1.384 177.382 176.117 -0.199 0.000 1.109 16 I CA 0.474 61.599 61.300 -0.292 0.000 1.412 16 I CB 0.914 38.674 38.000 -0.400 0.000 1.396 16 I HN 0.898 nan 8.210 nan 0.000 0.543 17 E N 6.141 126.182 120.200 -0.266 0.000 2.152 17 E HA 0.095 4.353 4.350 -0.154 0.000 0.195 17 E C 0.559 177.043 176.600 -0.195 0.000 0.934 17 E CA 0.056 56.362 56.400 -0.157 0.000 0.869 17 E CB 0.815 30.447 29.700 -0.113 0.000 0.842 17 E HN 0.605 nan 8.360 nan 0.000 0.472 18 R N -0.527 119.776 120.500 -0.328 0.000 2.626 18 R HA 0.326 4.574 4.340 -0.154 0.000 0.274 18 R C -1.542 174.476 176.300 -0.470 0.000 1.031 18 R CA -0.544 55.396 56.100 -0.266 0.000 0.898 18 R CB 0.932 31.143 30.300 -0.149 0.000 1.222 18 R HN -0.082 nan 8.270 nan 0.000 0.455 22 C N 0.851 120.404 119.300 0.423 0.000 2.898 22 C HA 0.996 5.364 4.460 -0.154 0.000 0.304 22 C C -1.209 173.953 174.990 0.288 0.000 1.237 22 C CA -0.158 59.090 59.018 0.383 0.000 1.529 22 C CB 1.088 29.049 27.740 0.370 0.000 2.021 22 C HN 0.734 nan 8.230 nan 0.000 0.474 23 R N 3.500 124.043 120.500 0.073 0.000 2.728 23 R HA 0.674 4.922 4.340 -0.154 0.000 0.274 23 R C -2.201 173.982 176.300 -0.194 0.000 1.030 23 R CA -0.800 55.236 56.100 -0.108 0.000 0.876 23 R CB 0.752 30.818 30.300 -0.389 0.000 1.259 23 R HN 0.612 nan 8.270 nan 0.000 0.468 24 I N 1.195 121.668 120.570 -0.162 0.000 2.382 24 I HA 0.597 4.675 4.170 -0.154 0.000 0.286 24 I C -0.111 175.797 176.117 -0.349 0.000 1.002 24 I CA -0.462 60.750 61.300 -0.147 0.000 1.135 24 I CB 2.034 40.047 38.000 0.022 0.000 1.288 24 I HN 0.878 nan 8.210 nan 0.000 0.448 25 G N 4.655 113.041 108.800 -0.689 0.000 2.766 25 G HA2 0.481 4.349 3.960 -0.154 0.000 0.288 25 G HA3 0.481 4.349 3.960 -0.154 0.000 0.288 25 G C -1.130 173.043 174.900 -1.212 0.000 1.408 25 G CA -0.982 43.191 45.100 -1.545 0.000 0.852 25 G HN 0.572 nan 8.290 nan 0.000 0.487 26 R N 0.542 120.305 120.500 -1.229 0.000 2.583 26 R HA 0.060 4.308 4.340 -0.154 0.000 0.274 26 R C 0.048 176.199 176.300 -0.248 0.000 0.998 26 R CA 0.293 56.156 56.100 -0.395 0.000 1.081 26 R CB 0.218 30.412 30.300 -0.176 0.000 0.940 26 R HN 0.343 nan 8.270 nan 0.000 0.413 27 K N 2.841 123.173 120.400 -0.112 0.000 2.447 27 K HA 0.039 4.267 4.320 -0.154 0.000 0.281 27 K C 0.832 177.393 176.600 -0.065 0.000 1.031 27 K CA 1.035 57.277 56.287 -0.076 0.000 1.019 27 K CB 0.698 33.181 32.500 -0.028 0.000 0.918 27 K HN 0.959 nan 8.250 nan 0.000 0.476 28 G N 1.631 110.396 108.800 -0.058 0.000 2.194 28 G HA2 -0.293 3.575 3.960 -0.154 0.000 0.236 28 G HA3 -0.293 3.575 3.960 -0.154 0.000 0.236 28 G C 0.256 175.126 174.900 -0.051 0.000 0.987 28 G CA -0.022 45.055 45.100 -0.039 0.000 0.635 28 G HN 0.734 nan 8.290 nan 0.000 0.520 29 A N 1.257 124.019 122.820 -0.097 0.000 3.056 29 A HA 0.683 4.911 4.320 -0.154 0.000 0.274 29 A C 0.820 178.368 177.584 -0.060 0.000 1.661 29 A CA 1.374 53.346 52.037 -0.108 0.000 1.363 29 A CB -0.626 18.249 19.000 -0.209 0.000 1.139 29 A HN 1.723 nan 8.150 nan 0.000 0.598 30 T N -2.616 111.939 114.554 0.002 0.000 2.787 30 T HA 0.846 5.104 4.350 -0.154 0.000 0.297 30 T C 0.280 175.013 174.700 0.056 0.000 1.221 30 T CA -0.021 62.120 62.100 0.068 0.000 1.006 30 T CB 1.156 70.068 68.868 0.073 0.000 1.328 30 T HN 2.181 nan 8.240 nan 0.000 0.509 31 G N 0.215 109.061 108.800 0.076 0.000 2.615 31 G HA2 0.276 4.144 3.960 -0.154 0.000 0.218 31 G HA3 0.276 4.144 3.960 -0.154 0.000 0.218 31 G C 0.964 175.859 174.900 -0.007 0.000 1.339 31 G CA 0.333 45.449 45.100 0.027 0.000 0.884 31 G HN 1.802 nan 8.290 nan 0.000 0.559 32 A N -1.195 121.595 122.820 -0.051 0.000 1.978 32 A HA 0.113 4.340 4.320 -0.154 0.000 0.220 32 A C 2.683 180.213 177.584 -0.090 0.000 1.170 32 A CA 3.562 55.550 52.037 -0.083 0.000 0.636 32 A CB -1.196 17.762 19.000 -0.070 0.000 0.810 32 A HN 2.490 nan 8.150 nan 0.000 0.448 33 T N -2.453 112.071 114.554 -0.050 0.000 3.155 33 T HA -0.055 4.203 4.350 -0.154 0.000 0.264 33 T C 1.236 175.908 174.700 -0.047 0.000 1.160 33 T CA 1.735 63.806 62.100 -0.048 0.000 1.075 33 T CB -0.867 67.987 68.868 -0.023 0.000 0.921 33 T HN 0.624 nan 8.240 nan 0.000 0.533 34 T N -0.691 113.846 114.554 -0.028 0.000 3.092 34 T HA 0.204 4.462 4.350 -0.154 0.000 0.258 34 T C 0.804 175.503 174.700 -0.002 0.000 1.031 34 T CA -0.017 62.108 62.100 0.042 0.000 0.925 34 T CB -0.400 68.585 68.868 0.196 0.000 1.036 34 T HN 0.559 nan 8.240 nan 0.000 0.544 35 T N 0.151 114.597 114.554 -0.180 0.000 2.860 35 T HA 0.402 4.660 4.350 -0.154 0.000 0.299 35 T C 1.354 175.883 174.700 -0.286 0.000 1.045 35 T CA -0.648 61.258 62.100 -0.323 0.000 1.071 35 T CB 1.011 69.415 68.868 -0.773 0.000 0.985 35 T HN 0.158 nan 8.240 nan 0.000 0.537 36 I N 1.452 121.922 120.570 -0.166 0.000 2.208 36 I HA -0.194 3.884 4.170 -0.154 0.000 0.245 36 I C 2.119 178.237 176.117 0.000 0.000 1.097 36 I CA 1.490 62.775 61.300 -0.025 0.000 1.363 36 I CB -0.249 37.793 38.000 0.070 0.000 1.051 36 I HN 0.872 nan 8.210 nan 0.000 0.413 37 Y N -0.216 120.090 120.300 0.010 0.000 2.395 37 Y HA 0.268 4.727 4.550 -0.151 0.000 0.293 37 Y C 2.257 178.164 175.900 0.012 0.000 1.123 37 Y CA 0.621 58.723 58.100 0.005 0.000 1.227 37 Y CB -1.289 37.175 38.460 0.007 0.000 1.012 37 Y HN 0.060 nan 8.280 nan 0.000 0.552 38 A N 0.645 123.317 122.820 -0.247 0.000 2.016 38 A HA 0.011 4.239 4.320 -0.154 0.000 0.217 38 A C 2.168 179.725 177.584 -0.046 0.000 1.162 38 A CA 1.386 53.357 52.037 -0.110 0.000 0.662 38 A CB -0.958 17.916 19.000 -0.210 0.000 0.812 38 A HN 0.343 nan 8.150 nan 0.000 0.450 39 V N -0.130 119.751 119.914 -0.055 0.000 2.488 39 V HA -0.163 3.864 4.120 -0.154 0.000 0.246 39 V C 2.235 178.334 176.094 0.008 0.000 1.046 39 V CA 1.956 64.248 62.300 -0.015 0.000 1.053 39 V CB -0.548 31.273 31.823 -0.003 0.000 0.679 39 V HN 0.613 nan 8.190 nan 0.000 0.458 40 E N 0.107 120.320 120.200 0.021 0.000 2.208 40 E HA -0.049 4.209 4.350 -0.154 0.000 0.193 40 E C 2.187 178.802 176.600 0.026 0.000 0.988 40 E CA 1.090 57.505 56.400 0.023 0.000 0.828 40 E CB -0.128 29.588 29.700 0.026 0.000 0.763 40 E HN 0.601 nan 8.360 nan 0.000 0.478 41 A N 0.974 123.818 122.820 0.040 0.000 1.924 41 A HA -0.049 4.179 4.320 -0.154 0.000 0.211 41 A C 1.345 178.948 177.584 0.031 0.000 1.198 41 A CA 0.854 52.917 52.037 0.042 0.000 0.657 41 A CB 0.322 19.363 19.000 0.070 0.000 0.852 41 A HN 0.033 nan 8.150 nan 0.000 0.454 42 D N -0.918 119.498 120.400 0.025 0.000 2.469 42 D HA 0.368 4.916 4.640 -0.154 0.000 0.215 42 D C 0.679 176.985 176.300 0.010 0.000 1.154 42 D CA 0.900 54.911 54.000 0.018 0.000 0.832 42 D CB 0.593 41.404 40.800 0.018 0.000 1.008 42 D HN 0.591 nan 8.370 nan 0.000 0.506 43 G N 1.860 110.664 108.800 0.008 0.000 2.716 43 G HA2 -0.199 3.669 3.960 -0.154 0.000 0.686 43 G HA3 -0.199 3.669 3.960 -0.154 0.000 0.686 43 G C -0.697 174.202 174.900 -0.002 0.000 1.337 43 G CA -0.813 44.289 45.100 0.004 0.000 0.829 43 G HN 0.091 nan 8.290 nan 0.000 0.599 44 D N 1.677 122.075 120.400 -0.003 0.000 2.383 44 D HA 0.353 4.901 4.640 -0.154 0.000 0.252 44 D C -0.285 176.003 176.300 -0.021 0.000 1.166 44 D CA -1.491 52.502 54.000 -0.012 0.000 0.879 44 D CB 1.253 42.047 40.800 -0.010 0.000 1.164 44 D HN 0.177 nan 8.370 nan 0.000 0.462 45 P HA 0.032 nan 4.420 nan 0.000 0.253 45 P C 0.050 177.312 177.300 -0.064 0.000 1.281 45 P CA 0.282 63.358 63.100 -0.039 0.000 0.792 45 P CB 0.250 31.926 31.700 -0.040 0.000 1.193 46 N N -0.696 117.959 118.700 -0.074 0.000 2.240 46 N HA 0.245 4.893 4.740 -0.154 0.000 0.240 46 N C 1.380 176.894 175.510 0.005 0.000 1.277 46 N CA 0.226 53.216 53.050 -0.099 0.000 0.873 46 N CB 0.021 38.359 38.487 -0.248 0.000 1.222 46 N HN -0.184 nan 8.380 nan 0.000 0.507 47 A N 0.441 123.266 122.820 0.008 0.000 1.891 47 A HA -0.218 4.010 4.320 -0.154 0.000 0.221 47 A C 2.150 179.762 177.584 0.048 0.000 1.394 47 A CA 2.282 54.333 52.037 0.023 0.000 0.730 47 A CB -1.642 17.366 19.000 0.014 0.000 0.845 47 A HN 0.394 nan 8.150 nan 0.000 0.471 48 G N -1.658 107.174 108.800 0.054 0.000 2.498 48 G HA2 0.057 3.924 3.960 -0.154 0.000 0.219 48 G HA3 0.057 3.924 3.960 -0.154 0.000 0.219 48 G C 0.632 175.556 174.900 0.040 0.000 1.119 48 G CA 0.634 45.755 45.100 0.035 0.000 0.766 48 G HN 0.516 nan 8.290 nan 0.000 0.552 49 F N 1.032 120.946 119.950 -0.060 0.000 2.640 49 F HA 0.190 4.695 4.527 -0.038 0.000 0.329 49 F C 1.052 176.815 175.800 -0.061 0.000 1.224 49 F CA -0.303 57.656 58.000 -0.069 0.000 1.373 49 F CB 0.271 39.212 39.000 -0.098 0.000 1.129 49 F HN 0.283 nan 8.300 nan 0.000 0.610 50 E N 1.790 120.985 120.200 -1.675 0.000 2.024 50 E HA -0.307 3.950 4.350 -0.154 0.000 0.163 50 E C -0.821 175.477 176.600 -0.504 0.000 1.490 50 E CA 1.469 57.133 56.400 -1.227 0.000 0.586 50 E CB -0.931 27.923 29.700 -1.409 0.000 1.041 50 E HN 0.607 nan 8.360 nan 0.000 0.296 51 K N 2.888 123.087 120.400 -0.334 0.000 3.146 51 K HA 0.242 4.469 4.320 -0.154 0.000 0.168 51 K C 0.348 176.843 176.600 -0.175 0.000 1.075 51 K CA 0.023 56.199 56.287 -0.185 0.000 0.843 51 K CB 0.162 32.591 32.500 -0.119 0.000 1.002 51 K HN 0.269 nan 8.250 nan 0.000 0.597 52 N N 1.436 120.014 118.700 -0.204 0.000 2.938 52 N HA -0.149 4.499 4.740 -0.154 0.000 0.195 52 N C -1.138 174.282 175.510 -0.149 0.000 0.990 52 N CA 1.024 53.983 53.050 -0.151 0.000 1.020 52 N CB -0.498 37.931 38.487 -0.098 0.000 0.986 52 N HN 0.635 nan 8.380 nan 0.000 0.575 53 K N 2.430 122.710 120.400 -0.199 0.000 2.472 53 K HA -0.036 4.192 4.320 -0.154 0.000 0.280 53 K C 0.416 176.995 176.600 -0.035 0.000 1.028 53 K CA 0.030 56.254 56.287 -0.105 0.000 1.045 53 K CB 0.351 32.816 32.500 -0.059 0.000 0.902 53 K HN 0.288 nan 8.250 nan 0.000 0.478 54 E N 4.026 124.230 120.200 0.007 0.000 3.142 54 E HA -0.178 4.080 4.350 -0.154 0.000 0.276 54 E C -1.693 174.951 176.600 0.074 0.000 0.887 54 E CA -0.576 55.841 56.400 0.028 0.000 0.975 54 E CB 0.184 29.902 29.700 0.029 0.000 0.937 54 E HN 0.360 nan 8.360 nan 0.000 0.516 55 P HA -0.275 nan 4.420 nan 0.000 0.249 55 P C 0.424 177.843 177.300 0.199 0.000 0.857 55 P CA 1.828 64.977 63.100 0.082 0.000 1.100 55 P CB -0.116 31.613 31.700 0.048 0.000 0.761 56 G N -2.475 106.403 108.800 0.129 0.000 2.512 56 G HA2 0.498 4.366 3.960 -0.154 0.000 0.186 56 G HA3 0.498 4.366 3.960 -0.154 0.000 0.186 56 G C -1.786 173.098 174.900 -0.027 0.000 1.189 56 G CA -0.058 45.084 45.100 0.069 0.000 0.994 56 G HN 0.544 nan 8.290 nan 0.000 0.506 57 E N -0.502 119.639 120.200 -0.099 0.000 2.347 57 E HA 0.392 4.650 4.350 -0.154 0.000 0.285 57 E C -0.811 175.714 176.600 -0.126 0.000 0.925 57 E CA -0.814 55.538 56.400 -0.080 0.000 0.779 57 E CB 2.067 31.717 29.700 -0.082 0.000 1.233 57 E HN 0.790 nan 8.360 nan 0.000 0.414 58 I N 1.563 122.067 120.570 -0.111 0.000 2.517 58 I HA 0.242 4.319 4.170 -0.154 0.000 0.285 58 I C -0.594 175.342 176.117 -0.302 0.000 1.106 58 I CA 0.053 61.231 61.300 -0.203 0.000 1.402 58 I CB 0.519 38.408 38.000 -0.184 0.000 1.399 58 I HN 0.417 nan 8.210 nan 0.000 0.535 59 Q N 5.285 124.892 119.800 -0.321 0.000 2.297 59 Q HA 0.552 4.800 4.340 -0.154 0.000 0.268 59 Q C -1.743 174.159 176.000 -0.163 0.000 1.045 59 Q CA -0.719 54.984 55.803 -0.168 0.000 0.861 59 Q CB 2.412 31.124 28.738 -0.044 0.000 1.344 59 Q HN 0.668 nan 8.270 nan 0.000 0.452 60 Y N 0.321 120.839 120.300 0.363 0.000 2.409 60 Y HA 0.383 4.848 4.550 -0.141 0.000 0.343 60 Y C -0.726 175.164 175.900 -0.016 0.000 0.973 60 Y CA -1.123 57.135 58.100 0.263 0.000 1.064 60 Y CB 1.294 39.905 38.460 0.251 0.000 1.207 60 Y HN 0.440 nan 8.280 nan 0.000 0.452 61 L N 4.854 125.877 121.223 -0.332 0.000 2.281 61 L HA 0.523 4.771 4.340 -0.154 0.000 0.285 61 L C -1.061 175.408 176.870 -0.668 0.000 1.074 61 L CA -0.239 54.016 54.840 -0.975 0.000 0.817 61 L CB -0.187 40.992 42.059 -1.467 0.000 1.168 61 L HN 0.515 nan 8.230 nan 0.000 0.434 62 I N 4.791 124.929 120.570 -0.721 0.000 2.404 62 I HA 0.368 4.446 4.170 -0.154 0.000 0.293 62 I C -0.364 175.172 176.117 -0.969 0.000 0.992 62 I CA -0.720 59.986 61.300 -0.990 0.000 1.149 62 I CB 1.583 38.736 38.000 -1.411 0.000 1.315 62 I HN 0.498 nan 8.210 nan 0.000 0.446 63 K N 6.135 126.025 120.400 -0.850 0.000 2.253 63 K HA 0.324 4.552 4.320 -0.154 0.000 0.277 63 K C -1.776 174.471 176.600 -0.588 0.000 1.053 63 K CA -0.227 55.688 56.287 -0.620 0.000 0.892 63 K CB 0.398 32.587 32.500 -0.518 0.000 1.102 63 K HN 0.348 nan 8.250 nan 0.000 0.469 64 W N 3.937 125.105 121.300 -0.221 0.000 2.376 64 W HA 0.345 4.913 4.660 -0.154 0.000 0.322 64 W C 0.314 176.850 176.519 0.028 0.000 1.160 64 W CA -0.827 56.453 57.345 -0.109 0.000 1.218 64 W CB 0.788 30.160 29.460 -0.148 0.000 1.205 64 W HN 0.417 nan 8.180 nan 0.000 0.559 65 K N 1.774 122.357 120.400 0.306 0.000 2.416 65 K HA 0.308 4.536 4.320 -0.154 0.000 0.283 65 K C 1.067 177.823 176.600 0.259 0.000 1.037 65 K CA 1.162 57.568 56.287 0.197 0.000 0.995 65 K CB 0.034 32.620 32.500 0.144 0.000 0.938 65 K HN 0.822 nan 8.250 nan 0.000 0.475 66 G N 3.377 112.247 108.800 0.117 0.000 2.157 66 G HA2 -0.226 3.642 3.960 -0.154 0.000 0.248 66 G HA3 -0.226 3.642 3.960 -0.154 0.000 0.248 66 G C -0.981 173.780 174.900 -0.232 0.000 0.979 66 G CA 0.132 45.204 45.100 -0.046 0.000 0.650 66 G HN 0.612 nan 8.290 nan 0.000 0.529 67 W N 1.141 122.442 121.300 0.002 0.000 2.883 67 W HA 0.666 5.235 4.660 -0.151 0.000 0.335 67 W C 0.704 177.229 176.519 0.010 0.000 1.083 67 W CA -0.235 57.106 57.345 -0.007 0.000 1.233 67 W CB 1.316 30.773 29.460 -0.004 0.000 1.412 67 W HN 0.447 nan 8.180 nan 0.000 0.490 68 S N 0.490 116.360 115.700 0.283 0.000 2.600 68 S HA 0.068 4.445 4.470 -0.154 0.000 0.265 68 S C 0.948 175.517 174.600 -0.052 0.000 1.325 68 S CA -0.330 57.866 58.200 -0.005 0.000 1.002 68 S CB 0.622 63.706 63.200 -0.193 0.000 0.921 68 S HN 0.606 nan 8.310 nan 0.000 0.554 69 H N 0.835 119.737 119.070 -0.281 0.000 2.492 69 H HA -0.106 4.357 4.556 -0.155 0.000 0.296 69 H C 1.837 177.061 175.328 -0.173 0.000 1.095 69 H CA 1.891 57.821 56.048 -0.196 0.000 1.281 69 H CB -0.398 29.263 29.762 -0.168 0.000 1.374 69 H HN 0.733 nan 8.280 nan 0.000 0.545 70 I N -1.216 119.243 120.570 -0.185 0.000 2.614 70 I HA -0.159 3.918 4.170 -0.154 0.000 0.258 70 I C 1.532 177.629 176.117 -0.033 0.000 1.189 70 I CA 1.394 62.633 61.300 -0.102 0.000 1.462 70 I CB -0.409 37.511 38.000 -0.134 0.000 1.092 70 I HN 0.112 nan 8.210 nan 0.000 0.442 71 H N 1.531 120.720 119.070 0.199 0.000 2.533 71 H HA 0.244 4.708 4.556 -0.153 0.000 0.271 71 H C 0.007 175.380 175.328 0.074 0.000 1.000 71 H CA -0.181 55.991 56.048 0.207 0.000 1.149 71 H CB -0.428 29.509 29.762 0.292 0.000 1.375 71 H HN 0.388 nan 8.280 nan 0.000 0.582 72 N N 2.201 120.938 118.700 0.062 0.000 2.454 72 N HA -0.014 4.634 4.740 -0.154 0.000 0.254 72 N C 0.546 176.006 175.510 -0.083 0.000 1.228 72 N CA 0.452 53.465 53.050 -0.060 0.000 0.900 72 N CB 0.855 39.224 38.487 -0.196 0.000 1.089 72 N HN 0.310 nan 8.380 nan 0.000 0.449 73 T N -2.129 112.388 114.554 -0.062 0.000 2.900 73 T HA 0.548 4.806 4.350 -0.154 0.000 0.295 73 T C -0.817 173.808 174.700 -0.127 0.000 1.044 73 T CA -0.894 61.193 62.100 -0.021 0.000 0.995 73 T CB 0.719 69.685 68.868 0.163 0.000 1.072 73 T HN 0.338 nan 8.240 nan 0.000 0.473 74 W N 1.364 122.656 121.300 -0.012 0.000 2.316 74 W HA 0.603 5.189 4.660 -0.125 0.000 0.321 74 W C 0.633 177.164 176.519 0.019 0.000 1.203 74 W CA -0.182 57.151 57.345 -0.020 0.000 1.214 74 W CB 0.827 30.257 29.460 -0.051 0.000 1.169 74 W HN 0.612 nan 8.180 nan 0.000 0.561 75 E N 0.597 120.971 120.200 0.290 0.000 2.429 75 E HA 0.376 4.634 4.350 -0.154 0.000 0.276 75 E C -0.588 176.180 176.600 0.280 0.000 0.953 75 E CA -0.756 55.785 56.400 0.235 0.000 0.787 75 E CB 1.810 31.630 29.700 0.200 0.000 1.307 75 E HN 0.354 nan 8.360 nan 0.000 0.458 76 T N -3.073 111.616 114.554 0.224 0.000 2.950 76 T HA 0.284 4.542 4.350 -0.154 0.000 0.288 76 T C 0.966 175.827 174.700 0.268 0.000 1.035 76 T CA -0.718 61.526 62.100 0.240 0.000 1.028 76 T CB 1.911 70.854 68.868 0.125 0.000 1.109 76 T HN 0.564 nan 8.240 nan 0.000 0.514 77 E N -0.073 120.306 120.200 0.298 0.000 2.267 77 E HA -0.221 4.037 4.350 -0.154 0.000 0.197 77 E C 1.729 178.404 176.600 0.125 0.000 0.998 77 E CA 1.310 57.831 56.400 0.201 0.000 0.830 77 E CB 0.078 29.889 29.700 0.186 0.000 0.751 77 E HN 0.827 nan 8.360 nan 0.000 0.491 78 E N -0.563 119.706 120.200 0.114 0.000 2.086 78 E HA -0.122 4.136 4.350 -0.154 0.000 0.190 78 E C 2.027 178.673 176.600 0.077 0.000 0.975 78 E CA 1.474 57.922 56.400 0.079 0.000 0.813 78 E CB 0.048 29.786 29.700 0.063 0.000 0.768 78 E HN 0.368 nan 8.360 nan 0.000 0.457 79 T N -0.122 114.488 114.554 0.093 0.000 2.788 79 T HA -0.160 4.098 4.350 -0.154 0.000 0.268 79 T C 1.900 176.660 174.700 0.100 0.000 1.044 79 T CA 0.708 62.861 62.100 0.089 0.000 1.139 79 T CB -0.277 68.651 68.868 0.101 0.000 0.867 79 T HN 0.007 nan 8.240 nan 0.000 0.454 80 L N 1.236 122.531 121.223 0.121 0.000 1.970 80 L HA 0.057 4.305 4.340 -0.154 0.000 0.212 80 L C 2.795 179.711 176.870 0.077 0.000 1.071 80 L CA 1.769 56.682 54.840 0.122 0.000 0.751 80 L CB -0.973 41.149 42.059 0.106 0.000 0.889 80 L HN 0.226 nan 8.230 nan 0.000 0.432 81 K N -1.232 119.203 120.400 0.059 0.000 2.097 81 K HA -0.184 4.044 4.320 -0.154 0.000 0.206 81 K C 2.126 178.742 176.600 0.027 0.000 1.049 81 K CA 1.264 57.570 56.287 0.032 0.000 0.933 81 K CB -0.040 32.479 32.500 0.031 0.000 0.717 81 K HN 0.410 nan 8.250 nan 0.000 0.442 82 Q N 0.013 119.837 119.800 0.041 0.000 2.046 82 Q HA -0.168 4.080 4.340 -0.154 0.000 0.200 82 Q C 1.801 177.828 176.000 0.045 0.000 0.975 82 Q CA 1.335 57.161 55.803 0.039 0.000 0.836 82 Q CB 0.054 28.816 28.738 0.041 0.000 0.896 82 Q HN 0.352 nan 8.270 nan 0.000 0.428 83 Q N 0.624 120.454 119.800 0.050 0.000 2.515 83 Q HA -0.059 4.189 4.340 -0.154 0.000 0.212 83 Q C -0.303 175.733 176.000 0.060 0.000 0.970 83 Q CA -0.136 55.702 55.803 0.058 0.000 0.941 83 Q CB -0.030 28.731 28.738 0.038 0.000 0.998 83 Q HN 0.261 nan 8.270 nan 0.000 0.518 84 N N 0.376 119.078 118.700 0.003 0.000 2.650 84 N HA -0.163 4.485 4.740 -0.154 0.000 0.272 84 N C -0.924 174.456 175.510 -0.217 0.000 1.058 84 N CA 0.542 53.517 53.050 -0.125 0.000 0.765 84 N CB -0.731 37.641 38.487 -0.192 0.000 0.902 84 N HN 0.200 nan 8.380 nan 0.000 0.551 85 V N -0.383 119.492 119.914 -0.066 0.000 2.863 85 V HA 0.646 4.674 4.120 -0.154 0.000 0.307 85 V C 0.962 177.030 176.094 -0.043 0.000 1.061 85 V CA -0.827 61.472 62.300 -0.001 0.000 1.024 85 V CB 1.630 33.569 31.823 0.194 0.000 1.049 85 V HN 0.267 nan 8.190 nan 0.000 0.471 86 R N 1.896 122.392 120.500 -0.006 0.000 2.543 86 R HA 0.700 4.947 4.340 -0.154 0.000 0.268 86 R C 0.571 176.884 176.300 0.021 0.000 1.067 86 R CA 0.289 56.382 56.100 -0.013 0.000 1.142 86 R CB 0.932 31.238 30.300 0.009 0.000 1.110 86 R HN 1.664 nan 8.270 nan 0.000 0.549 90 K N 0.995 121.444 120.400 0.082 0.000 2.147 90 K HA -0.090 4.138 4.320 -0.154 0.000 0.205 90 K C 1.764 178.373 176.600 0.014 0.000 1.049 90 K CA 1.525 57.905 56.287 0.154 0.000 0.936 90 K CB -0.142 32.541 32.500 0.304 0.000 0.722 90 K HN 0.140 nan 8.250 nan 0.000 0.446 91 L N 2.004 123.223 121.223 -0.006 0.000 2.083 91 L HA -0.161 4.087 4.340 -0.154 0.000 0.209 91 L C 1.169 177.850 176.870 -0.315 0.000 1.083 91 L CA 1.922 56.512 54.840 -0.417 0.000 0.752 91 L CB -0.367 41.597 42.059 -0.159 0.000 0.899 91 L HN 0.043 nan 8.230 nan 0.000 0.433 92 D N -0.494 119.820 120.400 -0.144 0.000 2.117 92 D HA -0.141 4.406 4.640 -0.154 0.000 0.198 92 D C 1.866 178.100 176.300 -0.110 0.000 0.982 92 D CA 1.251 55.187 54.000 -0.106 0.000 0.828 92 D CB -0.304 40.462 40.800 -0.057 0.000 0.967 92 D HN 0.387 nan 8.370 nan 0.000 0.464 93 N N -0.215 118.433 118.700 -0.087 0.000 2.188 93 N HA -0.175 4.472 4.740 -0.154 0.000 0.184 93 N C 1.746 177.196 175.510 -0.100 0.000 1.018 93 N CA 0.561 53.572 53.050 -0.064 0.000 0.858 93 N CB -0.445 38.034 38.487 -0.013 0.000 0.989 93 N HN 0.280 nan 8.380 nan 0.000 0.426 94 Y N 2.198 122.307 120.300 -0.319 0.000 2.145 94 Y HA -0.134 4.321 4.550 -0.158 0.000 0.286 94 Y C 2.178 177.923 175.900 -0.258 0.000 1.145 94 Y CA 1.605 59.478 58.100 -0.379 0.000 1.148 94 Y CB -0.120 37.804 38.460 -0.893 0.000 0.981 94 Y HN -0.091 nan 8.280 nan 0.000 0.507 95 K N 0.036 120.269 120.400 -0.279 0.000 2.097 95 K HA -0.168 4.060 4.320 -0.154 0.000 0.206 95 K C 2.071 178.546 176.600 -0.208 0.000 1.049 95 K CA 1.762 57.919 56.287 -0.216 0.000 0.933 95 K CB -0.093 32.342 32.500 -0.108 0.000 0.717 95 K HN 0.287 nan 8.250 nan 0.000 0.442 96 K N 0.491 120.787 120.400 -0.173 0.000 2.103 96 K HA -0.120 4.108 4.320 -0.154 0.000 0.204 96 K C 2.079 178.584 176.600 -0.159 0.000 1.052 96 K CA 0.965 57.168 56.287 -0.140 0.000 0.945 96 K CB 0.008 32.451 32.500 -0.096 0.000 0.722 96 K HN -0.114 nan 8.250 nan 0.000 0.443 97 K N 1.837 122.128 120.400 -0.181 0.000 2.097 97 K HA -0.155 4.073 4.320 -0.154 0.000 0.205 97 K C 1.571 178.046 176.600 -0.208 0.000 1.050 97 K CA 1.607 57.801 56.287 -0.154 0.000 0.938 97 K CB -0.395 32.030 32.500 -0.125 0.000 0.718 97 K HN 0.025 nan 8.250 nan 0.000 0.442 98 D N -0.444 119.751 120.400 -0.342 0.000 2.144 98 D HA -0.160 4.388 4.640 -0.154 0.000 0.199 98 D C 1.689 177.863 176.300 -0.210 0.000 0.984 98 D CA 1.189 55.000 54.000 -0.315 0.000 0.834 98 D CB 0.146 40.694 40.800 -0.421 0.000 0.955 98 D HN 0.170 nan 8.370 nan 0.000 0.465 99 Q N 0.052 119.729 119.800 -0.205 0.000 2.079 99 Q HA -0.151 4.097 4.340 -0.154 0.000 0.200 99 Q C 2.125 177.960 176.000 -0.275 0.000 0.974 99 Q CA 1.139 56.821 55.803 -0.202 0.000 0.840 99 Q CB -0.346 28.288 28.738 -0.174 0.000 0.898 99 Q HN 0.553 nan 8.270 nan 0.000 0.430 100 E N 0.059 120.099 120.200 -0.267 0.000 2.085 100 E HA -0.158 4.100 4.350 -0.154 0.000 0.194 100 E C 1.779 178.110 176.600 -0.448 0.000 0.994 100 E CA 1.717 57.890 56.400 -0.378 0.000 0.801 100 E CB 0.139 29.747 29.700 -0.153 0.000 0.743 100 E HN 0.205 nan 8.360 nan 0.000 0.453 101 T N 0.270 114.707 114.554 -0.195 0.000 2.674 101 T HA -0.133 4.125 4.350 -0.154 0.000 0.265 101 T C 1.744 176.351 174.700 -0.155 0.000 1.039 101 T CA 1.660 63.715 62.100 -0.074 0.000 1.150 101 T CB -0.179 68.686 68.868 -0.003 0.000 0.864 101 T HN 0.065 nan 8.240 nan 0.000 0.427 102 K N 0.817 121.103 120.400 -0.191 0.000 2.103 102 K HA 0.001 4.229 4.320 -0.154 0.000 0.207 102 K C 2.284 178.753 176.600 -0.218 0.000 1.048 102 K CA 0.981 57.157 56.287 -0.185 0.000 0.930 102 K CB -0.151 32.255 32.500 -0.157 0.000 0.716 102 K HN 0.122 nan 8.250 nan 0.000 0.444 103 R N -0.690 119.589 120.500 -0.368 0.000 2.193 103 R HA -0.092 4.156 4.340 -0.154 0.000 0.229 103 R C -0.119 175.996 176.300 -0.308 0.000 1.110 103 R CA 0.927 56.756 56.100 -0.452 0.000 0.988 103 R CB 0.057 29.914 30.300 -0.739 0.000 0.871 103 R HN 0.246 nan 8.270 nan 0.000 0.458 104 W N 1.164 122.434 121.300 -0.051 0.000 1.818 104 W HA 0.242 4.811 4.660 -0.152 0.000 0.334 104 W C -0.022 176.459 176.519 -0.063 0.000 0.753 104 W CA -0.947 56.373 57.345 -0.042 0.000 1.826 104 W CB 0.497 29.942 29.460 -0.023 0.000 2.001 104 W HN 0.087 nan 8.180 nan 0.000 0.324 105 L N -1.325 119.956 121.223 0.096 0.000 3.664 105 L HA 0.362 4.610 4.340 -0.154 0.000 0.341 105 L C 1.723 178.608 176.870 0.024 0.000 1.247 105 L CA -0.128 54.718 54.840 0.011 0.000 1.133 105 L CB -0.140 41.873 42.059 -0.076 0.000 1.498 105 L HN -0.216 nan 8.230 nan 0.000 0.628 106 K N 1.062 121.502 120.400 0.068 0.000 2.056 106 K HA -0.265 3.963 4.320 -0.154 0.000 0.225 106 K C 1.193 177.814 176.600 0.035 0.000 1.053 106 K CA 2.383 58.706 56.287 0.060 0.000 0.966 106 K CB -0.280 32.288 32.500 0.113 0.000 0.735 106 K HN 0.643 nan 8.250 nan 0.000 0.455 107 N N -2.181 116.544 118.700 0.042 0.000 2.919 107 N HA 0.085 4.733 4.740 -0.154 0.000 0.263 107 N C -0.546 174.981 175.510 0.028 0.000 0.913 107 N CA 1.081 54.146 53.050 0.026 0.000 1.085 107 N CB 0.805 39.306 38.487 0.024 0.000 1.553 107 N HN 0.242 nan 8.380 nan 0.000 0.932 108 A N 0.242 123.084 122.820 0.038 0.000 6.325 108 A HA -0.103 4.125 4.320 -0.154 0.000 0.352 108 A C -0.274 177.327 177.584 0.028 0.000 1.933 108 A CA 0.552 52.612 52.037 0.038 0.000 0.613 108 A CB -1.769 17.260 19.000 0.049 0.000 1.856 108 A HN 0.289 nan 8.150 nan 0.000 0.410 109 S N 0.503 116.221 115.700 0.030 0.000 2.690 109 S HA 0.684 5.062 4.470 -0.154 0.000 0.291 109 S C -1.856 172.765 174.600 0.036 0.000 1.138 109 S CA -0.494 57.721 58.200 0.025 0.000 1.013 109 S CB 1.502 64.712 63.200 0.017 0.000 1.053 109 S HN 0.613 nan 8.310 nan 0.000 0.539 110 P HA -0.089 nan 4.420 nan 0.000 0.223 110 P C 1.156 178.491 177.300 0.058 0.000 1.151 110 P CA 0.695 63.820 63.100 0.041 0.000 0.787 110 P CB 0.105 31.823 31.700 0.031 0.000 0.788 111 E N -0.549 119.683 120.200 0.053 0.000 2.216 111 E HA -0.147 4.110 4.350 -0.154 0.000 0.192 111 E C 1.208 177.871 176.600 0.105 0.000 0.988 111 E CA 0.894 57.334 56.400 0.067 0.000 0.834 111 E CB -0.677 29.043 29.700 0.035 0.000 0.772 111 E HN 0.070 nan 8.360 nan 0.000 0.479 112 D N 0.598 121.053 120.400 0.092 0.000 2.149 112 D HA -0.079 4.469 4.640 -0.154 0.000 0.201 112 D C 2.055 178.473 176.300 0.197 0.000 0.972 112 D CA 0.955 55.035 54.000 0.134 0.000 0.835 112 D CB 0.179 41.032 40.800 0.087 0.000 0.966 112 D HN 0.132 nan 8.370 nan 0.000 0.476 113 V N 0.935 120.932 119.914 0.139 0.000 2.548 113 V HA -0.163 3.865 4.120 -0.154 0.000 0.249 113 V C 2.361 178.568 176.094 0.188 0.000 1.055 113 V CA 1.241 63.628 62.300 0.145 0.000 1.065 113 V CB -0.195 31.673 31.823 0.076 0.000 0.681 113 V HN 0.061 nan 8.190 nan 0.000 0.462 114 E N 0.067 120.361 120.200 0.156 0.000 2.077 114 E HA -0.257 4.001 4.350 -0.154 0.000 0.193 114 E C 2.050 178.755 176.600 0.175 0.000 0.989 114 E CA 1.687 58.171 56.400 0.139 0.000 0.800 114 E CB -0.491 29.277 29.700 0.113 0.000 0.746 114 E HN 0.640 nan 8.360 nan 0.000 0.452 115 Y N -0.371 119.977 120.300 0.081 0.000 2.200 115 Y HA -0.215 4.244 4.550 -0.152 0.000 0.290 115 Y C 2.166 178.117 175.900 0.084 0.000 1.137 115 Y CA 2.021 60.162 58.100 0.068 0.000 1.163 115 Y CB -0.803 37.697 38.460 0.067 0.000 0.988 115 Y HN 0.244 nan 8.280 nan 0.000 0.518 116 Y N 1.100 121.438 120.300 0.063 0.000 2.128 116 Y HA -0.289 4.166 4.550 -0.159 0.000 0.284 116 Y C 2.238 178.096 175.900 -0.070 0.000 1.154 116 Y CA 2.291 60.377 58.100 -0.024 0.000 1.149 116 Y CB -0.728 37.767 38.460 0.058 0.000 0.976 116 Y HN 0.126 nan 8.280 nan 0.000 0.505 117 N N -0.375 118.389 118.700 0.107 0.000 2.223 117 N HA -0.192 4.456 4.740 -0.154 0.000 0.185 117 N C 1.864 177.296 175.510 -0.130 0.000 1.016 117 N CA 1.526 54.576 53.050 -0.001 0.000 0.863 117 N CB -0.681 37.871 38.487 0.108 0.000 0.983 117 N HN 0.415 nan 8.380 nan 0.000 0.429 118 C N 1.106 120.326 119.300 -0.135 0.000 2.508 118 C HA -0.003 4.364 4.460 -0.154 0.000 0.280 118 C C 2.520 177.356 174.990 -0.257 0.000 1.262 118 C CA 0.302 59.225 59.018 -0.158 0.000 1.706 118 C CB -0.816 26.855 27.740 -0.115 0.000 2.078 118 C HN 0.449 nan 8.230 nan 0.000 0.480 119 Q N 0.420 119.970 119.800 -0.416 0.000 2.443 119 Q HA -0.188 4.060 4.340 -0.154 0.000 0.213 119 Q C 1.770 177.548 176.000 -0.371 0.000 0.982 119 Q CA 1.337 56.873 55.803 -0.445 0.000 0.894 119 Q CB -0.455 27.875 28.738 -0.679 0.000 0.947 119 Q HN 0.684 nan 8.270 nan 0.000 0.480 120 Q N -0.188 119.368 119.800 -0.407 0.000 2.384 120 Q HA 0.043 4.291 4.340 -0.154 0.000 0.207 120 Q C 1.274 177.129 176.000 -0.242 0.000 0.904 120 Q CA 0.430 56.007 55.803 -0.377 0.000 0.933 120 Q CB 0.491 28.878 28.738 -0.585 0.000 1.077 120 Q HN 0.340 nan 8.270 nan 0.000 0.522 121 E N -0.909 119.168 120.200 -0.206 0.000 2.250 121 E HA 0.022 4.280 4.350 -0.154 0.000 0.192 121 E C 1.331 177.834 176.600 -0.161 0.000 0.986 121 E CA 0.175 56.487 56.400 -0.147 0.000 0.849 121 E CB 0.273 29.909 29.700 -0.107 0.000 0.797 121 E HN 0.344 nan 8.360 nan 0.000 0.482 122 L N 0.441 121.555 121.223 -0.182 0.000 2.044 122 L HA -0.128 4.120 4.340 -0.154 0.000 0.205 122 L C 2.819 179.547 176.870 -0.237 0.000 1.075 122 L CA 1.675 56.410 54.840 -0.175 0.000 0.747 122 L CB -0.677 41.288 42.059 -0.156 0.000 0.903 122 L HN 0.259 nan 8.230 nan 0.000 0.435 123 T N -4.458 109.920 114.554 -0.293 0.000 2.904 123 T HA -0.180 4.078 4.350 -0.154 0.000 0.267 123 T C 1.622 175.887 174.700 -0.726 0.000 1.059 123 T CA 0.944 62.756 62.100 -0.480 0.000 1.137 123 T CB -0.284 68.360 68.868 -0.373 0.000 0.879 123 T HN 0.248 nan 8.240 nan 0.000 0.467 124 D N 1.622 121.778 120.400 -0.405 0.000 2.092 124 D HA -0.157 4.391 4.640 -0.154 0.000 0.193 124 D C 1.740 177.878 176.300 -0.272 0.000 0.994 124 D CA 1.505 55.340 54.000 -0.275 0.000 0.828 124 D CB -0.169 40.552 40.800 -0.131 0.000 0.963 124 D HN 0.396 nan 8.370 nan 0.000 0.450 125 D N 0.585 120.847 120.400 -0.230 0.000 2.117 125 D HA -0.137 4.411 4.640 -0.154 0.000 0.197 125 D C 2.305 178.458 176.300 -0.245 0.000 0.987 125 D CA 0.115 54.007 54.000 -0.179 0.000 0.829 125 D CB -0.148 40.576 40.800 -0.128 0.000 0.961 125 D HN 0.190 nan 8.370 nan 0.000 0.460 126 L N 1.231 122.256 121.223 -0.330 0.000 1.978 126 L HA -0.249 3.999 4.340 -0.154 0.000 0.218 126 L C 2.299 178.800 176.870 -0.616 0.000 1.075 126 L CA 1.948 56.567 54.840 -0.368 0.000 0.767 126 L CB -1.414 40.431 42.059 -0.357 0.000 0.890 126 L HN 0.289 nan 8.230 nan 0.000 0.434 127 H N -0.812 117.828 119.070 -0.716 0.000 2.422 127 H HA -0.187 4.275 4.556 -0.156 0.000 0.298 127 H C 2.236 177.167 175.328 -0.662 0.000 1.098 127 H CA 1.133 56.574 56.048 -1.012 0.000 1.315 127 H CB 0.106 29.572 29.762 -0.494 0.000 1.382 127 H HN 0.360 nan 8.280 nan 0.000 0.523 128 K N 0.771 121.025 120.400 -0.244 0.000 2.097 128 K HA -0.167 4.060 4.320 -0.154 0.000 0.206 128 K C 2.191 178.738 176.600 -0.089 0.000 1.049 128 K CA 1.322 57.541 56.287 -0.114 0.000 0.933 128 K CB -0.032 32.432 32.500 -0.061 0.000 0.717 128 K HN 0.467 nan 8.250 nan 0.000 0.442 129 Q N -0.291 119.433 119.800 -0.128 0.000 2.226 129 Q HA -0.162 4.086 4.340 -0.154 0.000 0.204 129 Q C 1.528 177.600 176.000 0.120 0.000 0.975 129 Q CA 1.132 56.936 55.803 0.001 0.000 0.866 129 Q CB -0.146 28.599 28.738 0.011 0.000 0.915 129 Q HN 0.396 nan 8.270 nan 0.000 0.440 130 Y N 0.994 121.235 120.300 -0.098 0.000 2.556 130 Y HA -0.147 4.313 4.550 -0.151 0.000 0.290 130 Y C 1.680 177.447 175.900 -0.222 0.000 1.149 130 Y CA 0.725 58.700 58.100 -0.208 0.000 1.329 130 Y CB -0.397 37.697 38.460 -0.612 0.000 0.975 130 Y HN 0.227 nan 8.280 nan 0.000 0.561 131 Q N -0.018 119.809 119.800 0.044 0.000 2.408 131 Q HA 0.156 4.404 4.340 -0.154 0.000 0.205 131 Q C 0.528 176.680 176.000 0.254 0.000 0.919 131 Q CA 0.021 55.831 55.803 0.012 0.000 0.932 131 Q CB 0.390 29.166 28.738 0.063 0.000 1.058 131 Q HN 0.519 nan 8.270 nan 0.000 0.517 132 I N -2.001 118.737 120.570 0.281 0.000 2.392 132 I HA 0.359 4.437 4.170 -0.154 0.000 0.295 132 I C -0.316 175.760 176.117 -0.068 0.000 0.985 132 I CA -1.089 60.321 61.300 0.183 0.000 1.221 132 I CB 1.387 39.536 38.000 0.249 0.000 1.366 132 I HN -0.355 nan 8.210 nan 0.000 0.467 133 V N 6.912 126.305 119.914 -0.867 0.000 2.479 133 V HA 0.156 4.183 4.120 -0.154 0.000 0.281 133 V C 1.403 177.202 176.094 -0.492 0.000 1.031 133 V CA 0.760 62.528 62.300 -0.887 0.000 1.038 133 V CB 0.706 31.789 31.823 -1.234 0.000 0.981 133 V HN 1.070 nan 8.190 nan 0.000 0.478 134 G N 5.123 113.692 108.800 -0.385 0.000 2.683 134 G HA2 0.128 3.996 3.960 -0.154 0.000 0.213 134 G HA3 0.128 3.996 3.960 -0.154 0.000 0.213 134 G C 0.610 175.370 174.900 -0.233 0.000 1.142 134 G CA -0.033 44.929 45.100 -0.229 0.000 0.793 134 G HN 0.583 nan 8.290 nan 0.000 0.534 135 R N -0.406 119.887 120.500 -0.345 0.000 2.979 135 R HA 0.183 4.431 4.340 -0.154 0.000 0.245 135 R C -1.592 174.483 176.300 -0.375 0.000 1.104 135 R CA -0.737 55.201 56.100 -0.270 0.000 1.056 135 R CB 0.775 30.976 30.300 -0.165 0.000 1.265 135 R HN -0.086 nan 8.270 nan 0.000 0.470 136 I N 5.276 125.651 120.570 -0.326 0.000 2.519 136 I HA 0.182 4.260 4.170 -0.154 0.000 0.287 136 I C 1.033 176.959 176.117 -0.318 0.000 1.047 136 I CA -0.133 60.899 61.300 -0.448 0.000 1.381 136 I CB 1.224 38.870 38.000 -0.591 0.000 1.417 136 I HN 0.728 nan 8.210 nan 0.000 0.540 137 I N 3.607 123.988 120.570 -0.314 0.000 4.403 137 I HA 0.410 4.488 4.170 -0.154 0.000 0.331 137 I C 0.372 176.520 176.117 0.052 0.000 1.327 137 I CA 0.354 61.628 61.300 -0.044 0.000 1.175 137 I CB 0.562 38.591 38.000 0.048 0.000 1.165 137 I HN 0.739 nan 8.210 nan 0.000 0.413 138 A N -0.774 121.947 122.820 -0.164 0.000 2.522 138 A HA 0.623 4.851 4.320 -0.154 0.000 0.291 138 A C -1.478 176.119 177.584 0.021 0.000 1.039 138 A CA -0.594 51.482 52.037 0.065 0.000 0.643 138 A CB 0.666 19.683 19.000 0.029 0.000 1.310 138 A HN 0.250 nan 8.150 nan 0.000 0.436 139 H N -0.504 118.665 119.070 0.165 0.000 2.941 139 H HA 0.855 5.319 4.556 -0.154 0.000 0.344 139 H C -0.340 175.174 175.328 0.310 0.000 1.235 139 H CA -0.118 56.026 56.048 0.159 0.000 1.149 139 H CB 1.208 30.968 29.762 -0.002 0.000 1.885 139 H HN 1.181 nan 8.280 nan 0.000 0.558 140 S N -0.195 115.616 115.700 0.185 0.000 2.610 140 S HA 0.052 4.430 4.470 -0.154 0.000 0.273 140 S C 0.838 175.397 174.600 -0.069 0.000 1.274 140 S CA -0.406 57.764 58.200 -0.051 0.000 1.023 140 S CB 1.343 64.477 63.200 -0.110 0.000 0.962 140 S HN 0.795 nan 8.310 nan 0.000 0.523 141 N N 1.153 119.785 118.700 -0.113 0.000 2.300 141 N HA -0.090 4.558 4.740 -0.154 0.000 0.179 141 N C 0.483 175.986 175.510 -0.012 0.000 1.016 141 N CA 0.450 53.464 53.050 -0.059 0.000 0.876 141 N CB -0.025 38.416 38.487 -0.078 0.000 0.979 141 N HN 0.815 nan 8.380 nan 0.000 0.432 142 Q N 0.993 120.770 119.800 -0.037 0.000 2.259 142 Q HA 0.272 4.519 4.340 -0.154 0.000 0.246 142 Q C -1.194 174.816 176.000 0.017 0.000 0.920 142 Q CA -0.180 55.612 55.803 -0.018 0.000 0.895 142 Q CB 1.211 29.921 28.738 -0.048 0.000 1.220 142 Q HN -0.025 nan 8.270 nan 0.000 0.439 143 K N 0.654 121.073 120.400 0.031 0.000 2.318 143 K HA 0.412 4.640 4.320 -0.154 0.000 0.249 143 K C -0.864 175.770 176.600 0.057 0.000 0.942 143 K CA -0.685 55.637 56.287 0.058 0.000 0.808 143 K CB 1.757 34.289 32.500 0.055 0.000 1.189 143 K HN 0.835 nan 8.250 nan 0.000 0.428 144 S N 0.879 116.636 115.700 0.095 0.000 2.608 144 S HA 0.148 4.526 4.470 -0.154 0.000 0.261 144 S C 1.230 175.874 174.600 0.072 0.000 1.314 144 S CA 0.034 58.292 58.200 0.097 0.000 0.992 144 S CB 1.304 64.602 63.200 0.164 0.000 0.935 144 S HN 0.693 nan 8.310 nan 0.000 0.564 145 A N 1.237 124.094 122.820 0.062 0.000 2.024 145 A HA 0.150 4.378 4.320 -0.154 0.000 0.220 145 A C 2.214 179.823 177.584 0.041 0.000 1.164 145 A CA 1.601 53.663 52.037 0.042 0.000 0.643 145 A CB -1.487 17.537 19.000 0.039 0.000 0.806 145 A HN 1.395 nan 8.150 nan 0.000 0.451 146 A N -1.929 120.937 122.820 0.077 0.000 2.235 146 A HA 0.399 4.627 4.320 -0.154 0.000 0.208 146 A C 1.798 179.341 177.584 -0.068 0.000 1.172 146 A CA 1.228 53.300 52.037 0.058 0.000 0.786 146 A CB -0.835 18.285 19.000 0.200 0.000 0.804 146 A HN 1.868 nan 8.150 nan 0.000 0.479 147 G N -2.705 106.076 108.800 -0.032 0.000 2.141 147 G HA2 -0.258 3.609 3.960 -0.154 0.000 0.231 147 G HA3 -0.258 3.609 3.960 -0.154 0.000 0.231 147 G C -0.171 174.669 174.900 -0.101 0.000 0.984 147 G CA 0.210 45.254 45.100 -0.093 0.000 0.660 147 G HN 0.383 nan 8.290 nan 0.000 0.525 148 Y N 1.729 122.071 120.300 0.069 0.000 2.320 148 Y HA 0.549 5.007 4.550 -0.153 0.000 0.334 148 Y C -1.425 174.512 175.900 0.062 0.000 1.055 148 Y CA -2.098 56.060 58.100 0.097 0.000 1.143 148 Y CB 1.801 40.334 38.460 0.120 0.000 1.193 148 Y HN 0.051 nan 8.280 nan 0.000 0.477 149 P HA 0.226 nan 4.420 nan 0.000 0.284 149 P C -1.083 176.162 177.300 -0.091 0.000 1.287 149 P CA -0.558 62.572 63.100 0.049 0.000 0.824 149 P CB 1.756 33.498 31.700 0.069 0.000 1.180 150 D N -0.597 119.766 120.400 -0.061 0.000 2.229 150 D HA 0.374 4.922 4.640 -0.154 0.000 0.249 150 D C -0.503 175.769 176.300 -0.048 0.000 1.027 150 D CA 0.230 54.255 54.000 0.041 0.000 0.923 150 D CB 0.451 41.372 40.800 0.201 0.000 1.174 150 D HN 0.276 nan 8.370 nan 0.000 0.443 151 Y N 0.043 120.503 120.300 0.266 0.000 2.468 151 Y HA 0.298 4.756 4.550 -0.154 0.000 0.342 151 Y C -0.457 175.321 175.900 -0.203 0.000 1.021 151 Y CA -1.099 57.020 58.100 0.031 0.000 1.079 151 Y CB 1.368 39.754 38.460 -0.123 0.000 1.226 151 Y HN 0.248 nan 8.280 nan 0.000 0.460 152 Y N 2.731 122.647 120.300 -0.641 0.000 2.385 152 Y HA 0.486 4.944 4.550 -0.153 0.000 0.341 152 Y C -0.701 174.786 175.900 -0.688 0.000 0.965 152 Y CA -1.292 56.165 58.100 -1.071 0.000 1.180 152 Y CB 0.221 37.763 38.460 -1.531 0.000 1.139 152 Y HN 0.678 nan 8.280 nan 0.000 0.502 153 C N 6.224 124.937 119.300 -0.979 0.000 2.376 153 C HA 0.487 4.855 4.460 -0.154 0.000 0.335 153 C C -0.201 174.009 174.990 -1.301 0.000 1.229 153 C CA -1.353 57.008 59.018 -1.095 0.000 1.867 153 C CB 0.998 27.935 27.740 -1.339 0.000 2.319 153 C HN 0.677 nan 8.230 nan 0.000 0.515 154 K N 1.770 121.512 120.400 -1.097 0.000 2.213 154 K HA 0.324 4.552 4.320 -0.154 0.000 0.270 154 K C -1.373 174.679 176.600 -0.913 0.000 1.002 154 K CA -0.109 55.594 56.287 -0.975 0.000 0.868 154 K CB 0.726 32.714 32.500 -0.854 0.000 1.093 154 K HN 0.809 nan 8.250 nan 0.000 0.454 155 W N 2.803 123.883 121.300 -0.366 0.000 2.381 155 W HA 0.277 4.846 4.660 -0.151 0.000 0.329 155 W C 0.651 177.060 176.519 -0.182 0.000 1.157 155 W CA -0.768 56.425 57.345 -0.253 0.000 1.240 155 W CB 0.700 30.048 29.460 -0.186 0.000 1.199 155 W HN 0.282 nan 8.180 nan 0.000 0.579 156 Q N 1.299 121.189 119.800 0.150 0.000 2.332 156 Q HA 0.279 4.527 4.340 -0.154 0.000 0.263 156 Q C 1.066 177.175 176.000 0.183 0.000 0.979 156 Q CA 0.956 56.820 55.803 0.101 0.000 0.885 156 Q CB 0.916 29.706 28.738 0.086 0.000 1.218 156 Q HN 0.979 nan 8.270 nan 0.000 0.405 157 G N 2.009 110.889 108.800 0.133 0.000 2.184 157 G HA2 -0.267 3.600 3.960 -0.154 0.000 0.264 157 G HA3 -0.267 3.600 3.960 -0.154 0.000 0.264 157 G C -0.044 174.914 174.900 0.097 0.000 0.975 157 G CA 0.009 45.225 45.100 0.193 0.000 0.642 157 G HN 0.456 nan 8.290 nan 0.000 0.536 158 L N 1.531 122.752 121.223 -0.002 0.000 2.386 158 L HA 0.503 4.751 4.340 -0.154 0.000 0.271 158 L C -1.799 175.044 176.870 -0.046 0.000 0.993 158 L CA -2.404 52.373 54.840 -0.104 0.000 0.819 158 L CB 2.361 44.295 42.059 -0.208 0.000 1.294 158 L HN -0.087 nan 8.230 nan 0.000 0.414 159 P HA -0.040 nan 4.420 nan 0.000 0.271 159 P C 0.093 177.423 177.300 0.050 0.000 1.244 159 P CA -0.087 63.050 63.100 0.062 0.000 0.793 159 P CB 0.678 32.417 31.700 0.065 0.000 0.984 160 Y N 0.005 120.294 120.300 -0.019 0.000 2.483 160 Y HA -0.147 4.312 4.550 -0.153 0.000 0.291 160 Y C 2.549 178.449 175.900 0.001 0.000 1.143 160 Y CA 1.940 60.026 58.100 -0.023 0.000 1.289 160 Y CB -0.810 37.646 38.460 -0.007 0.000 0.983 160 Y HN 0.349 nan 8.280 nan 0.000 0.556 161 S N -1.095 114.686 115.700 0.134 0.000 2.607 161 S HA -0.018 4.360 4.470 -0.154 0.000 0.224 161 S C 1.033 175.668 174.600 0.059 0.000 0.969 161 S CA 0.417 58.676 58.200 0.099 0.000 0.927 161 S CB -0.067 63.180 63.200 0.078 0.000 0.772 161 S HN 0.357 nan 8.310 nan 0.000 0.533 162 E N 0.261 120.475 120.200 0.023 0.000 2.498 162 E HA 0.240 4.498 4.350 -0.154 0.000 0.203 162 E C 0.127 176.755 176.600 0.047 0.000 1.013 162 E CA -0.240 56.181 56.400 0.035 0.000 0.927 162 E CB -0.147 29.565 29.700 0.020 0.000 1.012 162 E HN 0.453 nan 8.360 nan 0.000 0.482 163 C N 2.320 121.529 119.300 -0.152 0.000 2.703 163 C HA 0.348 4.715 4.460 -0.154 0.000 0.411 163 C C 1.096 175.812 174.990 -0.458 0.000 1.290 163 C CA -0.142 58.554 59.018 -0.535 0.000 2.054 163 C CB -0.229 26.936 27.740 -0.958 0.000 2.732 163 C HN 0.374 nan 8.230 nan 0.000 0.650 164 S N 0.595 115.947 115.700 -0.580 0.000 2.550 164 S HA 0.557 4.935 4.470 -0.154 0.000 0.270 164 S C -1.481 172.979 174.600 -0.233 0.000 1.145 164 S CA -0.825 57.263 58.200 -0.186 0.000 0.852 164 S CB 0.406 63.709 63.200 0.172 0.000 1.119 164 S HN 0.731 nan 8.310 nan 0.000 0.465 165 W N 1.502 122.883 121.300 0.135 0.000 2.218 165 W HA 0.537 5.105 4.660 -0.154 0.000 0.326 165 W C 0.648 177.233 176.519 0.110 0.000 1.276 165 W CA 0.351 57.792 57.345 0.160 0.000 1.210 165 W CB 0.578 30.123 29.460 0.142 0.000 1.143 165 W HN 0.558 nan 8.180 nan 0.000 0.563 166 E N 1.756 122.151 120.200 0.326 0.000 2.356 166 E HA 0.045 4.303 4.350 -0.154 0.000 0.275 166 E C -1.199 175.551 176.600 0.250 0.000 0.904 166 E CA -1.032 55.534 56.400 0.277 0.000 0.757 166 E CB 1.800 31.658 29.700 0.264 0.000 1.232 166 E HN 0.302 nan 8.360 nan 0.000 0.442 167 D N 1.003 121.517 120.400 0.190 0.000 2.531 167 D HA -0.030 4.518 4.640 -0.154 0.000 0.239 167 D C 1.122 177.499 176.300 0.128 0.000 1.144 167 D CA 0.622 54.697 54.000 0.124 0.000 0.869 167 D CB 1.004 41.844 40.800 0.068 0.000 1.160 167 D HN 0.626 nan 8.370 nan 0.000 0.484 168 G N 3.170 112.055 108.800 0.142 0.000 2.422 168 G HA2 -0.145 3.723 3.960 -0.154 0.000 0.218 168 G HA3 -0.145 3.723 3.960 -0.154 0.000 0.218 168 G C 1.393 176.155 174.900 -0.230 0.000 1.140 168 G CA 0.832 46.083 45.100 0.250 0.000 0.775 168 G HN 0.620 nan 8.290 nan 0.000 0.545 169 A N 0.404 122.839 122.820 -0.641 0.000 2.015 169 A HA 0.171 4.399 4.320 -0.154 0.000 0.219 169 A C 2.226 179.577 177.584 -0.388 0.000 1.163 169 A CA 1.060 52.481 52.037 -1.027 0.000 0.646 169 A CB -0.256 18.348 19.000 -0.659 0.000 0.806 169 A HN 0.353 nan 8.150 nan 0.000 0.448 170 L N 0.628 121.728 121.223 -0.205 0.000 1.973 170 L HA -0.098 4.150 4.340 -0.154 0.000 0.208 170 L C 2.401 179.228 176.870 -0.071 0.000 1.073 170 L CA 2.607 57.356 54.840 -0.151 0.000 0.746 170 L CB -0.847 41.108 42.059 -0.174 0.000 0.891 170 L HN 0.619 nan 8.230 nan 0.000 0.433 171 I N -1.154 119.440 120.570 0.039 0.000 2.756 171 I HA -0.162 3.916 4.170 -0.154 0.000 0.262 171 I C 2.373 178.532 176.117 0.069 0.000 1.225 171 I CA 1.259 62.674 61.300 0.192 0.000 1.472 171 I CB -0.180 37.965 38.000 0.243 0.000 1.094 171 I HN 0.335 nan 8.210 nan 0.000 0.454 172 S N 1.531 117.217 115.700 -0.024 0.000 2.383 172 S HA -0.137 4.241 4.470 -0.154 0.000 0.227 172 S C 1.910 176.485 174.600 -0.041 0.000 1.026 172 S CA 0.920 59.114 58.200 -0.010 0.000 0.981 172 S CB -0.604 62.615 63.200 0.033 0.000 0.818 172 S HN 0.563 nan 8.310 nan 0.000 0.472 173 K N 1.010 121.363 120.400 -0.077 0.000 2.360 173 K HA 0.004 4.231 4.320 -0.154 0.000 0.201 173 K C 2.118 178.617 176.600 -0.168 0.000 1.046 173 K CA 1.255 57.493 56.287 -0.083 0.000 0.940 173 K CB -0.069 32.395 32.500 -0.061 0.000 0.748 173 K HN 0.507 nan 8.250 nan 0.000 0.465 174 K N -0.840 119.364 120.400 -0.326 0.000 2.585 174 K HA 0.096 4.324 4.320 -0.154 0.000 0.210 174 K C -0.125 176.010 176.600 -0.776 0.000 1.504 174 K CA -0.022 55.891 56.287 -0.623 0.000 1.029 174 K CB 0.782 32.713 32.500 -0.948 0.000 1.332 174 K HN -0.079 nan 8.250 nan 0.000 0.569 175 F N 1.588 121.522 119.950 -0.027 0.000 2.855 175 F HA 0.299 4.733 4.527 -0.154 0.000 0.317 175 F C 1.218 176.969 175.800 -0.081 0.000 1.169 175 F CA -0.544 57.422 58.000 -0.058 0.000 1.299 175 F CB 0.747 39.690 39.000 -0.094 0.000 0.962 175 F HN -0.023 nan 8.300 nan 0.000 0.506 176 Q N 1.724 121.543 119.800 0.032 0.000 2.368 176 Q HA -0.008 4.240 4.340 -0.154 0.000 0.210 176 Q C 1.285 177.315 176.000 0.049 0.000 0.982 176 Q CA 0.886 56.711 55.803 0.035 0.000 0.884 176 Q CB -0.035 28.726 28.738 0.038 0.000 0.933 176 Q HN 0.467 nan 8.270 nan 0.000 0.460 180 D N 2.262 122.769 120.400 0.177 0.000 2.133 180 D HA -0.186 4.362 4.640 -0.154 0.000 0.195 180 D C 1.682 178.083 176.300 0.169 0.000 0.997 180 D CA 1.712 55.825 54.000 0.189 0.000 0.840 180 D CB -0.024 40.840 40.800 0.107 0.000 0.947 180 D HN 0.473 nan 8.370 nan 0.000 0.452 181 E N -0.774 119.497 120.200 0.119 0.000 2.204 181 E HA -0.168 4.090 4.350 -0.154 0.000 0.194 181 E C 1.869 178.529 176.600 0.101 0.000 0.989 181 E CA 0.332 56.785 56.400 0.088 0.000 0.824 181 E CB -0.064 29.671 29.700 0.057 0.000 0.756 181 E HN 0.378 nan 8.360 nan 0.000 0.477 182 Y N 0.294 120.573 120.300 -0.035 0.000 2.109 182 Y HA -0.208 4.250 4.550 -0.153 0.000 0.285 182 Y C 1.712 177.542 175.900 -0.117 0.000 1.131 182 Y CA 1.546 59.572 58.100 -0.123 0.000 1.121 182 Y CB -0.513 37.804 38.460 -0.239 0.000 0.987 182 Y HN -0.067 nan 8.280 nan 0.000 0.495 183 F N -0.138 119.761 119.950 -0.084 0.000 2.216 183 F HA -0.186 4.249 4.527 -0.154 0.000 0.300 183 F C 2.637 178.364 175.800 -0.121 0.000 1.085 183 F CA 1.518 59.408 58.000 -0.184 0.000 1.326 183 F CB -0.503 38.473 39.000 -0.040 0.000 1.027 183 F HN 0.011 nan 8.300 nan 0.000 0.497 184 S N -0.293 115.472 115.700 0.108 0.000 2.383 184 S HA -0.130 4.247 4.470 -0.154 0.000 0.227 184 S C 1.815 176.420 174.600 0.008 0.000 1.026 184 S CA 0.853 59.088 58.200 0.058 0.000 0.981 184 S CB -0.235 62.999 63.200 0.057 0.000 0.818 184 S HN 0.311 nan 8.310 nan 0.000 0.472 185 R N 0.439 120.922 120.500 -0.029 0.000 2.339 185 R HA 0.155 4.403 4.340 -0.154 0.000 0.199 185 R C -0.236 176.022 176.300 -0.070 0.000 1.018 185 R CA 0.415 56.489 56.100 -0.042 0.000 1.036 185 R CB 0.052 30.327 30.300 -0.043 0.000 0.899 185 R HN 0.089 nan 8.270 nan 0.000 0.473 186 K N 0.000 120.351 120.400 -0.081 0.000 2.780 186 K HA 0.000 4.228 4.320 -0.154 0.000 0.191 186 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 186 K CB 0.000 32.473 32.500 -0.044 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543