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 2pd1_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHXTKLALFV RLEAKPGQEA ALADFLASAL PLANAESGTT AWFALKFGPS DATA SEQUENCE TFGVFDAFAD EAGRQAHLNG QIAAALXANA ATLLSSPPNI EKVELLAAKL DATA SEQUENCE PAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 4.021 3.960 0.101 0.000 0.244 -1 G C 0.000 174.862 174.900 -0.063 0.000 0.946 -1 G CA 0.000 45.056 45.100 -0.074 0.000 0.502 3 K N 3.161 123.612 120.400 0.084 0.000 2.511 3 K HA 0.411 4.792 4.320 0.101 0.000 0.209 3 K C 0.378 177.045 176.600 0.111 0.000 1.301 3 K CA 0.170 56.514 56.287 0.094 0.000 0.967 3 K CB 0.728 33.279 32.500 0.085 0.000 1.109 3 K HN 0.627 nan 8.250 nan 0.000 0.561 4 L N 0.292 121.601 121.223 0.144 0.000 2.323 4 L HA 0.729 5.129 4.340 0.101 0.000 0.265 4 L C -0.552 176.454 176.870 0.227 0.000 1.012 4 L CA -1.049 53.901 54.840 0.183 0.000 0.820 4 L CB 2.087 44.263 42.059 0.194 0.000 1.334 4 L HN -0.120 nan 8.230 nan 0.000 0.427 5 A N 1.778 124.720 122.820 0.205 0.000 2.602 5 A HA 0.892 5.273 4.320 0.101 0.000 0.290 5 A C -1.725 175.956 177.584 0.162 0.000 1.114 5 A CA -0.504 51.579 52.037 0.077 0.000 0.683 5 A CB 1.777 20.693 19.000 -0.140 0.000 1.281 5 A HN 0.565 nan 8.150 nan 0.000 0.416 6 L N 0.226 121.495 121.223 0.077 0.000 2.381 6 L HA 0.671 5.071 4.340 0.101 0.000 0.268 6 L C -1.398 175.589 176.870 0.196 0.000 0.997 6 L CA -0.406 54.538 54.840 0.174 0.000 0.818 6 L CB 2.200 44.399 42.059 0.233 0.000 1.310 6 L HN 0.714 nan 8.230 nan 0.000 0.416 7 F N 3.464 123.506 119.950 0.154 0.000 2.496 7 F HA 0.638 5.226 4.527 0.103 0.000 0.341 7 F C -1.030 174.883 175.800 0.189 0.000 1.134 7 F CA -0.689 57.458 58.000 0.246 0.000 0.968 7 F CB 1.297 40.476 39.000 0.297 0.000 1.205 7 F HN 0.015 nan 8.300 nan 0.000 0.436 8 V N 6.894 126.666 119.914 -0.236 0.000 2.417 8 V HA 0.566 4.747 4.120 0.101 0.000 0.291 8 V C -0.119 175.798 176.094 -0.295 0.000 1.024 8 V CA -0.804 61.399 62.300 -0.162 0.000 0.861 8 V CB 1.686 33.524 31.823 0.024 0.000 0.985 8 V HN 0.638 nan 8.190 nan 0.000 0.436 9 R N 4.359 124.723 120.500 -0.226 0.000 2.532 9 R HA 0.788 5.189 4.340 0.101 0.000 0.295 9 R C -1.377 174.924 176.300 0.001 0.000 0.968 9 R CA -0.733 55.286 56.100 -0.135 0.000 0.916 9 R CB 1.964 32.148 30.300 -0.193 0.000 1.124 9 R HN 0.558 nan 8.270 nan 0.000 0.463 10 L N 1.801 123.080 121.223 0.094 0.000 2.409 10 L HA 0.378 4.778 4.340 0.101 0.000 0.272 10 L C -0.637 176.339 176.870 0.176 0.000 0.980 10 L CA -0.831 54.085 54.840 0.127 0.000 0.826 10 L CB 2.232 44.390 42.059 0.164 0.000 1.268 10 L HN 0.460 nan 8.230 nan 0.000 0.407 11 E N 2.508 122.778 120.200 0.117 0.000 2.129 11 E HA 0.590 5.000 4.350 0.101 0.000 0.268 11 E C -0.547 176.126 176.600 0.122 0.000 0.900 11 E CA -0.392 56.085 56.400 0.128 0.000 0.755 11 E CB 1.728 31.467 29.700 0.065 0.000 1.117 11 E HN 0.590 nan 8.360 nan 0.000 0.410 12 A N 5.015 127.951 122.820 0.193 0.000 2.440 12 A HA 0.234 4.615 4.320 0.101 0.000 0.251 12 A C 0.083 177.712 177.584 0.075 0.000 1.089 12 A CA -0.291 51.818 52.037 0.120 0.000 0.779 12 A CB 0.223 19.332 19.000 0.183 0.000 1.022 12 A HN 0.667 nan 8.150 nan 0.000 0.492 13 K N 2.194 122.612 120.400 0.029 0.000 2.469 13 K HA 0.144 4.524 4.320 0.101 0.000 0.274 13 K C -2.405 174.215 176.600 0.033 0.000 0.983 13 K CA -1.023 55.277 56.287 0.022 0.000 0.974 13 K CB 0.117 32.617 32.500 -0.000 0.000 0.913 13 K HN 0.410 nan 8.250 nan 0.000 0.493 14 P HA -0.057 nan 4.420 nan 0.000 0.264 14 P C 0.503 177.820 177.300 0.028 0.000 1.193 14 P CA 0.730 63.851 63.100 0.035 0.000 0.763 14 P CB 0.616 32.332 31.700 0.026 0.000 0.810 15 G N 2.627 111.447 108.800 0.034 0.000 2.253 15 G HA2 -0.252 3.769 3.960 0.101 0.000 0.251 15 G HA3 -0.252 3.769 3.960 0.101 0.000 0.251 15 G C 0.738 175.651 174.900 0.022 0.000 0.998 15 G CA -0.203 44.913 45.100 0.027 0.000 0.621 15 G HN 0.530 nan 8.290 nan 0.000 0.524 16 Q N 0.119 119.931 119.800 0.020 0.000 2.204 16 Q HA 0.295 4.696 4.340 0.101 0.000 0.209 16 Q C 1.656 177.652 176.000 -0.007 0.000 0.861 16 Q CA 0.609 56.411 55.803 -0.002 0.000 0.971 16 Q CB 0.576 29.300 28.738 -0.023 0.000 1.095 16 Q HN 0.694 nan 8.270 nan 0.000 0.486 17 E N 1.342 121.572 120.200 0.050 0.000 2.047 17 E HA -0.099 4.311 4.350 0.101 0.000 0.191 17 E C 1.916 178.524 176.600 0.012 0.000 0.987 17 E CA 1.392 57.858 56.400 0.110 0.000 0.799 17 E CB -0.163 29.680 29.700 0.239 0.000 0.752 17 E HN 0.354 nan 8.360 nan 0.000 0.449 18 A N 1.183 124.028 122.820 0.042 0.000 1.902 18 A HA -0.074 4.307 4.320 0.101 0.000 0.217 18 A C 2.380 179.949 177.584 -0.025 0.000 1.181 18 A CA 1.794 53.847 52.037 0.027 0.000 0.623 18 A CB -0.893 18.132 19.000 0.042 0.000 0.818 18 A HN 0.280 nan 8.150 nan 0.000 0.443 19 A N -0.469 122.333 122.820 -0.029 0.000 1.902 19 A HA -0.051 4.330 4.320 0.101 0.000 0.217 19 A C 2.141 179.698 177.584 -0.046 0.000 1.181 19 A CA 1.794 53.819 52.037 -0.021 0.000 0.623 19 A CB -0.626 18.362 19.000 -0.020 0.000 0.818 19 A HN 0.694 nan 8.150 nan 0.000 0.443 20 L N -0.228 120.897 121.223 -0.164 0.000 2.027 20 L HA -0.023 4.377 4.340 0.101 0.000 0.206 20 L C 2.680 179.369 176.870 -0.303 0.000 1.074 20 L CA 2.199 56.884 54.840 -0.259 0.000 0.745 20 L CB -0.952 40.827 42.059 -0.467 0.000 0.898 20 L HN 0.345 nan 8.230 nan 0.000 0.433 21 A N -0.629 121.891 122.820 -0.499 0.000 1.917 21 A HA -0.260 4.121 4.320 0.101 0.000 0.219 21 A C 2.011 179.578 177.584 -0.029 0.000 1.182 21 A CA 2.108 53.998 52.037 -0.245 0.000 0.633 21 A CB -0.942 18.041 19.000 -0.028 0.000 0.819 21 A HN 0.557 nan 8.150 nan 0.000 0.448 22 D N -1.293 119.106 120.400 -0.002 0.000 2.117 22 D HA -0.114 4.586 4.640 0.101 0.000 0.198 22 D C 1.618 177.953 176.300 0.057 0.000 0.982 22 D CA 1.252 55.273 54.000 0.035 0.000 0.828 22 D CB -0.483 40.341 40.800 0.039 0.000 0.967 22 D HN 0.495 nan 8.370 nan 0.000 0.464 23 F N 1.441 121.365 119.950 -0.044 0.000 2.095 23 F HA -0.167 4.420 4.527 0.100 0.000 0.298 23 F C 2.103 177.926 175.800 0.038 0.000 1.104 23 F CA 1.263 59.255 58.000 -0.014 0.000 1.232 23 F CB -0.363 38.615 39.000 -0.036 0.000 0.987 23 F HN -0.117 nan 8.300 nan 0.000 0.475 24 L N 0.074 121.359 121.223 0.102 0.000 2.017 24 L HA -0.223 4.177 4.340 0.101 0.000 0.208 24 L C 2.849 179.785 176.870 0.109 0.000 1.073 24 L CA 1.314 56.220 54.840 0.110 0.000 0.745 24 L CB -1.257 40.906 42.059 0.173 0.000 0.894 24 L HN 0.291 nan 8.230 nan 0.000 0.432 25 A N 0.056 122.917 122.820 0.069 0.000 1.933 25 A HA -0.211 4.169 4.320 0.101 0.000 0.218 25 A C 2.462 180.055 177.584 0.014 0.000 1.175 25 A CA 1.919 54.004 52.037 0.080 0.000 0.628 25 A CB -0.694 18.341 19.000 0.057 0.000 0.814 25 A HN 0.538 nan 8.150 nan 0.000 0.444 26 S N -0.319 115.334 115.700 -0.078 0.000 2.507 26 S HA 0.210 4.741 4.470 0.101 0.000 0.235 26 S C 1.716 176.191 174.600 -0.208 0.000 0.988 26 S CA 0.945 59.068 58.200 -0.128 0.000 0.944 26 S CB -0.353 62.764 63.200 -0.139 0.000 0.762 26 S HN 0.829 nan 8.310 nan 0.000 0.526 27 A N 1.158 123.821 122.820 -0.263 0.000 2.169 27 A HA 0.323 4.703 4.320 0.101 0.000 0.212 27 A C 1.916 179.254 177.584 -0.410 0.000 1.153 27 A CA 0.533 52.359 52.037 -0.352 0.000 0.756 27 A CB -0.593 18.187 19.000 -0.367 0.000 0.813 27 A HN 0.484 nan 8.150 nan 0.000 0.471 28 L N 0.930 122.016 121.223 -0.227 0.000 1.997 28 L HA -0.113 4.287 4.340 0.101 0.000 0.216 28 L C -0.833 175.864 176.870 -0.289 0.000 1.074 28 L CA 2.717 57.410 54.840 -0.245 0.000 0.763 28 L CB -1.242 40.828 42.059 0.018 0.000 0.890 28 L HN 0.171 nan 8.230 nan 0.000 0.434 29 P HA -0.162 nan 4.420 nan 0.000 0.218 29 P C 2.100 179.275 177.300 -0.207 0.000 1.148 29 P CA 1.485 64.486 63.100 -0.166 0.000 0.822 29 P CB -0.080 31.547 31.700 -0.122 0.000 0.784 30 L N -1.211 119.851 121.223 -0.269 0.000 2.056 30 L HA -0.109 4.291 4.340 0.101 0.000 0.207 30 L C 2.513 179.188 176.870 -0.325 0.000 1.078 30 L CA 1.512 56.194 54.840 -0.262 0.000 0.749 30 L CB -1.238 40.661 42.059 -0.266 0.000 0.901 30 L HN -0.050 nan 8.230 nan 0.000 0.433 31 A N 0.558 123.047 122.820 -0.551 0.000 1.902 31 A HA -0.230 4.151 4.320 0.101 0.000 0.217 31 A C 1.988 179.384 177.584 -0.313 0.000 1.181 31 A CA 2.035 53.709 52.037 -0.606 0.000 0.623 31 A CB -0.882 17.336 19.000 -1.304 0.000 0.818 31 A HN 0.512 nan 8.150 nan 0.000 0.443 32 N N 0.130 118.674 118.700 -0.260 0.000 2.137 32 N HA -0.142 4.659 4.740 0.101 0.000 0.190 32 N C 1.669 177.110 175.510 -0.115 0.000 1.017 32 N CA 1.019 53.980 53.050 -0.149 0.000 0.859 32 N CB -0.223 38.193 38.487 -0.118 0.000 1.002 32 N HN 0.520 nan 8.380 nan 0.000 0.428 33 A N 0.833 123.579 122.820 -0.123 0.000 2.206 33 A HA -0.010 4.370 4.320 0.101 0.000 0.211 33 A C 0.403 177.950 177.584 -0.062 0.000 1.158 33 A CA 0.423 52.409 52.037 -0.084 0.000 0.761 33 A CB 0.088 19.037 19.000 -0.084 0.000 0.801 33 A HN 0.261 nan 8.150 nan 0.000 0.473 34 E N 0.981 121.142 120.200 -0.065 0.000 1.996 34 E HA 0.166 4.577 4.350 0.101 0.000 0.280 34 E C 0.917 177.522 176.600 0.008 0.000 1.092 34 E CA 0.161 56.554 56.400 -0.012 0.000 0.862 34 E CB 0.683 30.403 29.700 0.034 0.000 1.066 34 E HN 0.581 nan 8.360 nan 0.000 0.396 35 S N 2.066 117.773 115.700 0.011 0.000 2.423 35 S HA -0.112 4.418 4.470 0.101 0.000 0.231 35 S C 1.825 176.449 174.600 0.039 0.000 1.014 35 S CA 0.709 58.916 58.200 0.012 0.000 0.965 35 S CB 0.041 63.245 63.200 0.006 0.000 0.785 35 S HN 0.553 nan 8.310 nan 0.000 0.495 36 G N 0.668 109.513 108.800 0.077 0.000 2.813 36 G HA2 0.175 4.196 3.960 0.101 0.000 0.209 36 G HA3 0.175 4.196 3.960 0.101 0.000 0.209 36 G C 0.228 175.269 174.900 0.235 0.000 1.150 36 G CA 0.138 45.318 45.100 0.133 0.000 0.785 36 G HN 0.489 nan 8.290 nan 0.000 0.535 37 T N 1.388 116.043 114.554 0.168 0.000 2.891 37 T HA 0.310 4.721 4.350 0.101 0.000 0.315 37 T C 1.456 176.107 174.700 -0.081 0.000 1.054 37 T CA -0.206 61.936 62.100 0.069 0.000 0.958 37 T CB 1.281 70.195 68.868 0.078 0.000 1.008 37 T HN 0.029 nan 8.240 nan 0.000 0.521 38 T N 2.116 116.585 114.554 -0.142 0.000 2.821 38 T HA 0.190 4.601 4.350 0.101 0.000 0.267 38 T C 0.956 175.576 174.700 -0.134 0.000 1.046 38 T CA 0.643 62.678 62.100 -0.108 0.000 1.139 38 T CB 0.132 68.952 68.868 -0.080 0.000 0.871 38 T HN 0.691 nan 8.240 nan 0.000 0.454 39 A N -0.157 122.535 122.820 -0.212 0.000 2.515 39 A HA 0.648 5.029 4.320 0.101 0.000 0.298 39 A C -2.236 175.199 177.584 -0.249 0.000 1.059 39 A CA -0.813 51.088 52.037 -0.227 0.000 0.698 39 A CB 1.478 20.447 19.000 -0.052 0.000 1.289 39 A HN 0.411 nan 8.150 nan 0.000 0.404 40 W N 1.927 122.856 121.300 -0.619 0.000 3.405 40 W HA 0.699 5.417 4.660 0.097 0.000 0.329 40 W C -2.641 173.572 176.519 -0.510 0.000 1.142 40 W CA -0.546 56.548 57.345 -0.419 0.000 1.235 40 W CB 1.345 30.637 29.460 -0.280 0.000 1.341 40 W HN 0.502 nan 8.180 nan 0.000 0.481 41 F N 5.008 124.641 119.950 -0.527 0.000 2.518 41 F HA 0.715 5.299 4.527 0.095 0.000 0.323 41 F C 0.550 175.860 175.800 -0.817 0.000 1.129 41 F CA -1.005 56.717 58.000 -0.464 0.000 0.920 41 F CB 1.807 40.724 39.000 -0.138 0.000 1.160 41 F HN 0.436 nan 8.300 nan 0.000 0.440 42 A N 5.230 127.673 122.820 -0.627 0.000 2.289 42 A HA 0.820 5.200 4.320 0.101 0.000 0.298 42 A C -0.840 176.653 177.584 -0.152 0.000 1.208 42 A CA -0.447 51.316 52.037 -0.458 0.000 0.845 42 A CB 0.324 19.130 19.000 -0.323 0.000 1.125 42 A HN 0.802 nan 8.150 nan 0.000 0.517 43 L N 1.958 123.115 121.223 -0.110 0.000 2.346 43 L HA 0.608 5.008 4.340 0.101 0.000 0.274 43 L C 0.089 176.871 176.870 -0.146 0.000 1.007 43 L CA -0.665 54.044 54.840 -0.218 0.000 0.818 43 L CB 2.050 43.861 42.059 -0.414 0.000 1.284 43 L HN 0.759 nan 8.230 nan 0.000 0.424 44 K N 1.456 121.683 120.400 -0.288 0.000 2.463 44 K HA 0.402 4.782 4.320 0.101 0.000 0.255 44 K C -0.511 175.804 176.600 -0.476 0.000 0.942 44 K CA -0.477 55.591 56.287 -0.364 0.000 0.814 44 K CB 1.246 33.641 32.500 -0.176 0.000 1.122 44 K HN 0.395 nan 8.250 nan 0.000 0.425 45 F N 1.508 121.276 119.950 -0.304 0.000 2.582 45 F HA 0.319 4.905 4.527 0.098 0.000 0.290 45 F C 1.199 176.881 175.800 -0.197 0.000 1.115 45 F CA 0.357 58.245 58.000 -0.186 0.000 1.445 45 F CB 1.328 40.250 39.000 -0.129 0.000 1.126 45 F HN 0.715 nan 8.300 nan 0.000 0.574 46 G N -1.231 107.489 108.800 -0.133 0.000 2.441 46 G HA2 0.269 4.289 3.960 0.101 0.000 0.294 46 G HA3 0.269 4.289 3.960 0.101 0.000 0.294 46 G C -2.356 172.421 174.900 -0.205 0.000 1.393 46 G CA -0.721 44.312 45.100 -0.112 0.000 0.796 46 G HN -0.364 nan 8.290 nan 0.000 0.494 47 P HA -0.101 nan 4.420 nan 0.000 0.216 47 P C 1.529 178.833 177.300 0.006 0.000 1.154 47 P CA 2.637 65.718 63.100 -0.031 0.000 0.865 47 P CB 0.148 31.853 31.700 0.009 0.000 0.789 48 S N -4.660 111.037 115.700 -0.006 0.000 2.701 48 S HA 0.199 4.729 4.470 0.101 0.000 0.242 48 S C 0.328 175.006 174.600 0.130 0.000 1.025 48 S CA -0.355 57.935 58.200 0.149 0.000 1.016 48 S CB -0.466 62.806 63.200 0.120 0.000 0.977 48 S HN -0.098 nan 8.310 nan 0.000 0.546 49 T N 2.514 116.969 114.554 -0.165 0.000 2.786 49 T HA 0.700 5.110 4.350 0.101 0.000 0.283 49 T C -1.169 173.395 174.700 -0.227 0.000 0.992 49 T CA -0.266 61.803 62.100 -0.051 0.000 0.954 49 T CB 0.613 69.467 68.868 -0.022 0.000 0.934 49 T HN 0.248 nan 8.240 nan 0.000 0.440 50 F N 0.744 120.826 119.950 0.220 0.000 2.740 50 F HA 0.905 5.492 4.527 0.100 0.000 0.357 50 F C 0.924 176.873 175.800 0.248 0.000 1.141 50 F CA -0.601 57.516 58.000 0.196 0.000 1.044 50 F CB 2.030 41.091 39.000 0.100 0.000 1.430 50 F HN 0.770 nan 8.300 nan 0.000 0.518 51 G N -0.529 108.465 108.800 0.323 0.000 2.488 51 G HA2 0.555 4.576 3.960 0.101 0.000 0.301 51 G HA3 0.555 4.576 3.960 0.101 0.000 0.301 51 G C -2.522 172.410 174.900 0.054 0.000 1.339 51 G CA -0.662 44.548 45.100 0.182 0.000 0.803 51 G HN 0.518 nan 8.290 nan 0.000 0.482 52 V N 0.127 120.042 119.914 0.001 0.000 2.760 52 V HA 0.667 4.848 4.120 0.101 0.000 0.309 52 V C -1.509 174.629 176.094 0.072 0.000 1.077 52 V CA -0.629 61.625 62.300 -0.078 0.000 0.910 52 V CB 1.889 33.693 31.823 -0.032 0.000 1.008 52 V HN 0.799 nan 8.190 nan 0.000 0.424 53 F N 4.903 124.839 119.950 -0.024 0.000 2.467 53 F HA 0.795 5.375 4.527 0.089 0.000 0.336 53 F C -0.646 175.198 175.800 0.072 0.000 1.123 53 F CA -0.452 57.632 58.000 0.140 0.000 0.964 53 F CB 1.338 40.460 39.000 0.204 0.000 1.136 53 F HN 0.707 nan 8.300 nan 0.000 0.447 54 D N 4.255 124.258 120.400 -0.661 0.000 2.596 54 D HA 0.726 5.426 4.640 0.101 0.000 0.234 54 D C -1.669 174.011 176.300 -1.032 0.000 1.181 54 D CA -0.827 52.782 54.000 -0.651 0.000 0.856 54 D CB 1.663 42.218 40.800 -0.410 0.000 1.498 54 D HN 0.668 nan 8.370 nan 0.000 0.446 55 A N 0.115 122.287 122.820 -1.080 0.000 2.498 55 A HA 0.833 5.214 4.320 0.101 0.000 0.298 55 A C -1.645 175.312 177.584 -1.045 0.000 1.075 55 A CA -0.826 50.706 52.037 -0.841 0.000 0.714 55 A CB 1.041 19.874 19.000 -0.279 0.000 1.299 55 A HN 0.428 nan 8.150 nan 0.000 0.407 56 F N -0.573 119.354 119.950 -0.039 0.000 2.631 56 F HA 0.613 5.195 4.527 0.093 0.000 0.308 56 F C 1.058 176.857 175.800 -0.003 0.000 1.097 56 F CA -0.094 57.895 58.000 -0.020 0.000 0.952 56 F CB 2.041 41.031 39.000 -0.018 0.000 1.307 56 F HN 0.660 nan 8.300 nan 0.000 0.450 57 A N 0.030 122.960 122.820 0.183 0.000 1.970 57 A HA 0.191 4.571 4.320 0.101 0.000 0.216 57 A C -0.043 177.605 177.584 0.107 0.000 1.170 57 A CA 1.785 53.885 52.037 0.105 0.000 0.645 57 A CB -0.664 18.376 19.000 0.067 0.000 0.816 57 A HN 0.812 nan 8.150 nan 0.000 0.447 58 D N -4.129 116.343 120.400 0.121 0.000 2.643 58 D HA 0.335 5.035 4.640 0.101 0.000 0.283 58 D C 0.214 176.528 176.300 0.024 0.000 1.242 58 D CA -0.326 53.715 54.000 0.069 0.000 0.863 58 D CB 0.228 41.054 40.800 0.044 0.000 1.382 58 D HN -0.165 nan 8.370 nan 0.000 0.444 59 E N 0.207 120.405 120.200 -0.004 0.000 2.118 59 E HA -0.112 4.298 4.350 0.101 0.000 0.195 59 E C 1.933 178.483 176.600 -0.083 0.000 0.992 59 E CA 2.147 58.516 56.400 -0.050 0.000 0.804 59 E CB -0.614 29.070 29.700 -0.027 0.000 0.741 59 E HN 0.516 nan 8.360 nan 0.000 0.458 60 A N -0.027 122.766 122.820 -0.044 0.000 1.908 60 A HA -0.089 4.291 4.320 0.101 0.000 0.218 60 A C 2.446 179.990 177.584 -0.068 0.000 1.181 60 A CA 1.894 53.905 52.037 -0.044 0.000 0.627 60 A CB -1.247 17.744 19.000 -0.016 0.000 0.818 60 A HN 0.410 nan 8.150 nan 0.000 0.445 61 G N -0.833 107.936 108.800 -0.053 0.000 2.402 61 G HA2 -0.203 3.817 3.960 0.101 0.000 0.216 61 G HA3 -0.203 3.817 3.960 0.101 0.000 0.216 61 G C 1.719 176.415 174.900 -0.339 0.000 1.162 61 G CA 0.971 46.057 45.100 -0.023 0.000 0.777 61 G HN 0.564 nan 8.290 nan 0.000 0.539 62 R N -0.356 119.731 120.500 -0.688 0.000 2.081 62 R HA -0.072 4.329 4.340 0.101 0.000 0.235 62 R C 2.650 178.608 176.300 -0.570 0.000 1.131 62 R CA 1.443 56.746 56.100 -1.329 0.000 0.960 62 R CB -0.150 29.647 30.300 -0.839 0.000 0.856 62 R HN 0.215 nan 8.270 nan 0.000 0.436 63 Q N -0.181 119.446 119.800 -0.289 0.000 2.119 63 Q HA -0.058 4.342 4.340 0.101 0.000 0.201 63 Q C 2.051 177.991 176.000 -0.099 0.000 0.972 63 Q CA 1.519 57.234 55.803 -0.145 0.000 0.847 63 Q CB -0.219 28.462 28.738 -0.095 0.000 0.903 63 Q HN 0.450 nan 8.270 nan 0.000 0.433 64 A N 0.171 122.939 122.820 -0.087 0.000 1.933 64 A HA -0.237 4.144 4.320 0.101 0.000 0.218 64 A C 1.923 179.500 177.584 -0.013 0.000 1.175 64 A CA 1.937 53.952 52.037 -0.036 0.000 0.628 64 A CB -0.713 18.282 19.000 -0.008 0.000 0.814 64 A HN 0.470 nan 8.150 nan 0.000 0.444 65 H N -0.165 118.857 119.070 -0.079 0.000 2.326 65 H HA 0.048 4.667 4.556 0.104 0.000 0.301 65 H C 1.702 177.034 175.328 0.006 0.000 1.081 65 H CA 1.827 57.881 56.048 0.010 0.000 1.334 65 H CB -0.261 29.586 29.762 0.141 0.000 1.385 65 H HN 0.346 nan 8.280 nan 0.000 0.504 66 L N 0.099 121.288 121.223 -0.056 0.000 2.191 66 L HA -0.139 4.261 4.340 0.101 0.000 0.212 66 L C 1.180 177.995 176.870 -0.091 0.000 1.103 66 L CA 1.070 55.873 54.840 -0.062 0.000 0.769 66 L CB -0.234 41.815 42.059 -0.018 0.000 0.908 66 L HN 0.415 nan 8.230 nan 0.000 0.438 67 N N -0.082 118.566 118.700 -0.087 0.000 2.251 67 N HA 0.111 4.912 4.740 0.101 0.000 0.217 67 N C 0.590 176.052 175.510 -0.080 0.000 1.124 67 N CA 0.207 53.215 53.050 -0.069 0.000 0.843 67 N CB 0.828 39.286 38.487 -0.048 0.000 1.024 67 N HN 0.225 nan 8.380 nan 0.000 0.501 68 G N -0.066 108.657 108.800 -0.128 0.000 2.568 68 G HA2 0.128 4.148 3.960 0.101 0.000 0.293 68 G HA3 0.128 4.148 3.960 0.101 0.000 0.293 68 G C 0.707 175.541 174.900 -0.111 0.000 1.347 68 G CA -0.166 44.863 45.100 -0.118 0.000 1.039 68 G HN 0.040 nan 8.290 nan 0.000 0.523 69 Q N -1.127 118.614 119.800 -0.098 0.000 2.167 69 Q HA -0.037 4.364 4.340 0.101 0.000 0.202 69 Q C 2.518 178.479 176.000 -0.064 0.000 0.970 69 Q CA 0.916 56.675 55.803 -0.074 0.000 0.855 69 Q CB -0.089 28.603 28.738 -0.078 0.000 0.911 69 Q HN 0.567 nan 8.270 nan 0.000 0.438 70 I N 0.454 120.959 120.570 -0.108 0.000 2.202 70 I HA -0.227 4.003 4.170 0.101 0.000 0.242 70 I C 2.451 178.602 176.117 0.056 0.000 1.091 70 I CA 0.852 62.129 61.300 -0.038 0.000 1.368 70 I CB -0.445 37.519 38.000 -0.061 0.000 1.058 70 I HN 0.122 nan 8.210 nan 0.000 0.410 71 A N 0.978 123.766 122.820 -0.053 0.000 1.908 71 A HA -0.186 4.195 4.320 0.101 0.000 0.218 71 A C 2.554 180.149 177.584 0.018 0.000 1.181 71 A CA 1.997 54.025 52.037 -0.016 0.000 0.627 71 A CB -0.848 18.097 19.000 -0.092 0.000 0.818 71 A HN 0.435 nan 8.150 nan 0.000 0.445 72 A N -0.198 122.622 122.820 0.000 0.000 1.902 72 A HA 0.159 4.539 4.320 0.101 0.000 0.217 72 A C 2.520 180.133 177.584 0.049 0.000 1.181 72 A CA 2.150 54.193 52.037 0.011 0.000 0.623 72 A CB -1.047 17.950 19.000 -0.005 0.000 0.818 72 A HN 1.084 nan 8.150 nan 0.000 0.443 73 A N -0.798 122.086 122.820 0.106 0.000 1.902 73 A HA 0.174 4.554 4.320 0.101 0.000 0.217 73 A C 1.336 179.035 177.584 0.191 0.000 1.181 73 A CA 1.282 53.442 52.037 0.205 0.000 0.623 73 A CB -0.652 18.530 19.000 0.302 0.000 0.818 73 A HN 0.581 nan 8.150 nan 0.000 0.443 77 N N 0.313 118.945 118.700 -0.113 0.000 2.200 77 N HA 0.312 5.112 4.740 0.101 0.000 0.224 77 N C 1.426 176.820 175.510 -0.194 0.000 1.179 77 N CA 0.786 53.740 53.050 -0.161 0.000 0.877 77 N CB 0.907 39.262 38.487 -0.220 0.000 1.072 77 N HN 0.487 nan 8.380 nan 0.000 0.519 78 A N 1.343 124.070 122.820 -0.154 0.000 1.883 78 A HA -0.083 4.297 4.320 0.101 0.000 0.217 78 A C 2.353 179.878 177.584 -0.098 0.000 1.186 78 A CA 2.007 53.965 52.037 -0.133 0.000 0.624 78 A CB -0.504 18.446 19.000 -0.083 0.000 0.822 78 A HN 0.284 nan 8.150 nan 0.000 0.444 79 A N -1.189 121.586 122.820 -0.074 0.000 1.930 79 A HA -0.055 4.325 4.320 0.101 0.000 0.217 79 A C 2.281 179.831 177.584 -0.057 0.000 1.175 79 A CA 2.217 54.222 52.037 -0.053 0.000 0.627 79 A CB -1.193 17.784 19.000 -0.039 0.000 0.815 79 A HN 0.448 nan 8.150 nan 0.000 0.443 80 T N 0.154 114.665 114.554 -0.072 0.000 2.746 80 T HA -0.047 4.364 4.350 0.101 0.000 0.267 80 T C 1.667 176.320 174.700 -0.077 0.000 1.039 80 T CA 1.603 63.663 62.100 -0.067 0.000 1.142 80 T CB -0.235 68.589 68.868 -0.073 0.000 0.866 80 T HN 0.380 nan 8.240 nan 0.000 0.444 81 L N -0.593 120.561 121.223 -0.115 0.000 2.470 81 L HA 0.364 4.765 4.340 0.101 0.000 0.219 81 L C 0.310 177.130 176.870 -0.083 0.000 1.071 81 L CA 0.216 54.982 54.840 -0.124 0.000 0.850 81 L CB 0.122 42.048 42.059 -0.221 0.000 1.040 81 L HN 0.117 nan 8.230 nan 0.000 0.475 82 L N -0.853 120.327 121.223 -0.072 0.000 2.334 82 L HA 0.302 4.703 4.340 0.101 0.000 0.273 82 L C 1.042 177.902 176.870 -0.015 0.000 1.013 82 L CA -0.284 54.535 54.840 -0.035 0.000 0.816 82 L CB 1.911 43.946 42.059 -0.041 0.000 1.278 82 L HN -0.039 nan 8.230 nan 0.000 0.431 83 S N -0.917 114.785 115.700 0.005 0.000 2.548 83 S HA 0.138 4.669 4.470 0.101 0.000 0.215 83 S C 0.459 175.062 174.600 0.005 0.000 0.976 83 S CA 0.091 58.295 58.200 0.007 0.000 0.908 83 S CB -0.025 63.186 63.200 0.018 0.000 0.781 83 S HN 0.719 nan 8.310 nan 0.000 0.519 84 S N -0.171 115.531 115.700 0.004 0.000 2.588 84 S HA 0.668 5.198 4.470 0.101 0.000 0.269 84 S C -3.523 171.077 174.600 0.002 0.000 1.157 84 S CA -1.417 56.785 58.200 0.003 0.000 0.824 84 S CB 0.413 63.617 63.200 0.007 0.000 1.126 84 S HN 0.018 nan 8.310 nan 0.000 0.464 85 P HA 0.364 nan 4.420 nan 0.000 0.269 85 P C -2.584 174.722 177.300 0.010 0.000 1.215 85 P CA -0.715 62.386 63.100 0.003 0.000 0.780 85 P CB -0.668 31.035 31.700 0.005 0.000 0.898 86 P HA -0.071 nan 4.420 nan 0.000 0.263 86 P C -0.166 177.147 177.300 0.023 0.000 1.175 86 P CA 0.526 63.642 63.100 0.027 0.000 0.761 86 P CB 0.156 31.882 31.700 0.044 0.000 0.794 87 N N 3.783 122.490 118.700 0.012 0.000 2.462 87 N HA 0.195 4.996 4.740 0.101 0.000 0.242 87 N C -0.983 174.537 175.510 0.017 0.000 1.010 87 N CA -0.254 52.803 53.050 0.011 0.000 0.939 87 N CB 0.186 38.672 38.487 -0.002 0.000 1.127 87 N HN 0.280 nan 8.380 nan 0.000 0.509 88 I N 2.577 123.175 120.570 0.046 0.000 2.330 88 I HA 0.238 4.469 4.170 0.101 0.000 0.289 88 I C -0.002 176.175 176.117 0.101 0.000 1.001 88 I CA -0.569 60.776 61.300 0.074 0.000 1.193 88 I CB 1.416 39.465 38.000 0.081 0.000 1.345 88 I HN 0.239 nan 8.210 nan 0.000 0.461 89 E N 6.453 126.745 120.200 0.153 0.000 2.133 89 E HA 0.333 4.743 4.350 0.101 0.000 0.274 89 E C -0.900 175.813 176.600 0.187 0.000 0.930 89 E CA -0.883 55.627 56.400 0.182 0.000 0.770 89 E CB 1.781 31.638 29.700 0.261 0.000 1.104 89 E HN 0.397 nan 8.360 nan 0.000 0.403 90 K N 1.898 122.380 120.400 0.137 0.000 2.322 90 K HA 0.296 4.676 4.320 0.101 0.000 0.283 90 K C -0.631 176.050 176.600 0.134 0.000 1.042 90 K CA -0.229 56.134 56.287 0.125 0.000 0.958 90 K CB 1.038 33.589 32.500 0.085 0.000 0.984 90 K HN 0.176 nan 8.250 nan 0.000 0.473 91 V N 2.969 122.973 119.914 0.149 0.000 2.735 91 V HA 0.214 4.394 4.120 0.101 0.000 0.310 91 V C -0.388 175.784 176.094 0.129 0.000 1.061 91 V CA -0.935 61.455 62.300 0.150 0.000 0.913 91 V CB 1.952 33.906 31.823 0.218 0.000 1.005 91 V HN 0.731 nan 8.190 nan 0.000 0.428 92 E N 3.477 123.740 120.200 0.105 0.000 2.204 92 E HA 0.573 4.983 4.350 0.101 0.000 0.276 92 E C -1.248 175.413 176.600 0.101 0.000 0.974 92 E CA -0.644 55.813 56.400 0.095 0.000 0.815 92 E CB 2.086 31.828 29.700 0.070 0.000 1.119 92 E HN 0.473 nan 8.360 nan 0.000 0.393 93 L N 4.189 125.474 121.223 0.104 0.000 2.264 93 L HA 0.230 4.630 4.340 0.101 0.000 0.289 93 L C 1.070 177.986 176.870 0.076 0.000 1.044 93 L CA -0.277 54.625 54.840 0.103 0.000 0.807 93 L CB 0.752 42.883 42.059 0.120 0.000 1.192 93 L HN 0.555 nan 8.230 nan 0.000 0.425 94 L N 3.179 124.438 121.223 0.059 0.000 2.240 94 L HA 0.214 4.614 4.340 0.101 0.000 0.211 94 L C 0.819 177.719 176.870 0.049 0.000 1.106 94 L CA 0.519 55.386 54.840 0.045 0.000 0.793 94 L CB -0.077 41.999 42.059 0.028 0.000 0.927 94 L HN 0.782 nan 8.230 nan 0.000 0.446 95 A N -0.766 122.086 122.820 0.053 0.000 2.597 95 A HA 0.796 5.177 4.320 0.101 0.000 0.292 95 A C -1.726 175.894 177.584 0.059 0.000 1.057 95 A CA 0.048 52.119 52.037 0.056 0.000 0.674 95 A CB 1.161 20.183 19.000 0.038 0.000 1.278 95 A HN -0.014 nan 8.150 nan 0.000 0.416 96 A N 0.980 123.838 122.820 0.064 0.000 2.513 96 A HA 0.713 5.094 4.320 0.101 0.000 0.296 96 A C -0.944 176.673 177.584 0.056 0.000 1.052 96 A CA -0.372 51.704 52.037 0.065 0.000 0.714 96 A CB 1.305 20.356 19.000 0.085 0.000 1.279 96 A HN 0.944 nan 8.150 nan 0.000 0.397 97 K N 2.619 123.047 120.400 0.048 0.000 2.235 97 K HA 0.736 5.116 4.320 0.101 0.000 0.266 97 K C -1.613 175.023 176.600 0.059 0.000 0.980 97 K CA -0.421 55.892 56.287 0.044 0.000 0.849 97 K CB 0.645 33.162 32.500 0.029 0.000 1.098 97 K HN 0.623 nan 8.250 nan 0.000 0.445 98 L N 4.225 125.480 121.223 0.053 0.000 2.350 98 L HA 0.523 4.923 4.340 0.101 0.000 0.260 98 L C -2.116 174.780 176.870 0.043 0.000 1.015 98 L CA -2.060 52.818 54.840 0.064 0.000 0.821 98 L CB 1.448 43.539 42.059 0.054 0.000 1.370 98 L HN 0.646 nan 8.230 nan 0.000 0.416 99 P HA 0.210 nan 4.420 nan 0.000 0.267 99 P C -0.764 176.546 177.300 0.017 0.000 1.200 99 P CA -0.393 62.724 63.100 0.028 0.000 0.772 99 P CB 0.426 32.142 31.700 0.027 0.000 0.855 100 A N 1.847 124.675 122.820 0.012 0.000 2.511 100 A HA 0.517 4.898 4.320 0.101 0.000 0.242 100 A C 0.853 178.437 177.584 0.000 0.000 1.069 100 A CA 0.987 53.028 52.037 0.006 0.000 0.763 100 A CB -0.886 18.118 19.000 0.008 0.000 1.001 100 A HN 0.930 nan 8.150 nan 0.000 0.498 101 G N 0.000 108.796 108.800 -0.006 0.000 5.446 101 G HA2 0.000 4.021 3.960 0.101 0.000 0.244 101 G HA3 0.000 4.021 3.960 0.101 0.000 0.244 101 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925