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 1pvb_1_A DATA FIRST_RESID 1 DATA SEQUENCE SFAGXLKDAD VAAALAACSA ADSFKHKEFF AKVGLASKSL DDVKKAFYVI DATA SEQUENCE DQDKSGFIEE DELKLFLQNF SPSARALTDA ETKAFLADGD KDGDGMIGVD DATA SEQUENCE EFAAMIKA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.765 174.600 0.276 0.000 1.055 1 S CA 0.000 58.322 58.200 0.203 0.000 1.107 1 S CB 0.000 63.263 63.200 0.105 0.000 0.593 2 F N 1.219 121.220 119.950 0.085 0.000 2.604 2 F HA 0.695 5.224 4.527 0.004 0.000 0.316 2 F C -0.096 175.730 175.800 0.043 0.000 1.136 2 F CA 0.038 58.052 58.000 0.024 0.000 0.989 2 F CB 1.681 40.730 39.000 0.081 0.000 1.258 2 F HN 1.223 nan 8.300 nan 0.000 0.451 3 A N 4.091 126.660 122.820 -0.419 0.000 2.566 3 A HA 0.481 4.803 4.320 0.005 0.000 0.245 3 A C 0.827 178.427 177.584 0.025 0.000 1.056 3 A CA 1.236 53.153 52.037 -0.200 0.000 0.757 3 A CB -1.109 17.711 19.000 -0.300 0.000 0.979 3 A HN 2.246 nan 8.150 nan 0.000 0.508 7 K N 0.686 121.149 120.400 0.105 0.000 2.276 7 K HA 0.199 4.522 4.320 0.005 0.000 0.283 7 K C 0.265 176.917 176.600 0.087 0.000 1.044 7 K CA -0.138 56.196 56.287 0.078 0.000 0.944 7 K CB 0.748 33.278 32.500 0.051 0.000 1.012 7 K HN 0.366 nan 8.250 nan 0.000 0.472 8 D N 2.009 122.458 120.400 0.082 0.000 2.133 8 D HA -0.204 4.438 4.640 0.005 0.000 0.195 8 D C 1.440 177.780 176.300 0.068 0.000 0.997 8 D CA 1.785 55.837 54.000 0.087 0.000 0.840 8 D CB 0.016 40.858 40.800 0.069 0.000 0.947 8 D HN 0.635 nan 8.370 nan 0.000 0.452 9 A N 0.763 123.611 122.820 0.047 0.000 1.933 9 A HA -0.194 4.129 4.320 0.005 0.000 0.218 9 A C 1.754 179.350 177.584 0.018 0.000 1.175 9 A CA 1.703 53.759 52.037 0.031 0.000 0.628 9 A CB -0.331 18.682 19.000 0.022 0.000 0.814 9 A HN 0.060 nan 8.150 nan 0.000 0.444 10 D N -0.404 120.005 120.400 0.015 0.000 2.123 10 D HA -0.064 4.579 4.640 0.005 0.000 0.200 10 D C 2.105 178.376 176.300 -0.048 0.000 0.976 10 D CA 1.310 55.298 54.000 -0.020 0.000 0.831 10 D CB -0.374 40.415 40.800 -0.018 0.000 0.974 10 D HN 0.228 nan 8.370 nan 0.000 0.469 11 V N 1.550 121.471 119.914 0.012 0.000 2.307 11 V HA -0.207 3.916 4.120 0.005 0.000 0.245 11 V C 2.557 178.676 176.094 0.041 0.000 1.045 11 V CA 1.790 64.108 62.300 0.031 0.000 1.024 11 V CB -0.820 31.130 31.823 0.211 0.000 0.651 11 V HN 0.166 nan 8.190 nan 0.000 0.449 12 A N 0.003 122.860 122.820 0.063 0.000 1.933 12 A HA -0.111 4.211 4.320 0.005 0.000 0.218 12 A C 2.392 179.999 177.584 0.038 0.000 1.175 12 A CA 2.108 54.183 52.037 0.063 0.000 0.628 12 A CB -0.725 18.310 19.000 0.057 0.000 0.814 12 A HN 0.573 nan 8.150 nan 0.000 0.444 13 A N -0.319 122.506 122.820 0.008 0.000 1.930 13 A HA 0.243 4.566 4.320 0.005 0.000 0.217 13 A C 2.458 180.033 177.584 -0.015 0.000 1.175 13 A CA 1.799 53.833 52.037 -0.005 0.000 0.627 13 A CB -0.860 18.128 19.000 -0.021 0.000 0.815 13 A HN 0.992 nan 8.150 nan 0.000 0.443 14 A N -0.207 122.574 122.820 -0.065 0.000 1.930 14 A HA 0.010 4.332 4.320 0.005 0.000 0.217 14 A C 2.128 179.786 177.584 0.123 0.000 1.175 14 A CA 1.378 53.353 52.037 -0.103 0.000 0.627 14 A CB -0.533 18.166 19.000 -0.501 0.000 0.815 14 A HN 0.460 nan 8.150 nan 0.000 0.443 15 L N -0.918 120.393 121.223 0.148 0.000 2.093 15 L HA -0.148 4.195 4.340 0.005 0.000 0.208 15 L C 3.044 179.991 176.870 0.127 0.000 1.085 15 L CA 0.941 55.898 54.840 0.195 0.000 0.755 15 L CB -0.475 41.681 42.059 0.161 0.000 0.904 15 L HN 0.436 nan 8.230 nan 0.000 0.435 16 A N 0.035 122.905 122.820 0.084 0.000 1.930 16 A HA -0.089 4.234 4.320 0.005 0.000 0.217 16 A C 2.510 180.128 177.584 0.058 0.000 1.175 16 A CA 1.413 53.486 52.037 0.060 0.000 0.627 16 A CB -0.576 18.448 19.000 0.040 0.000 0.815 16 A HN 0.371 nan 8.150 nan 0.000 0.443 17 A N -0.560 122.295 122.820 0.058 0.000 2.019 17 A HA -0.128 4.195 4.320 0.005 0.000 0.219 17 A C 1.844 179.469 177.584 0.069 0.000 1.164 17 A CA 1.558 53.622 52.037 0.045 0.000 0.644 17 A CB -1.157 17.856 19.000 0.022 0.000 0.805 17 A HN 1.238 nan 8.150 nan 0.000 0.449 18 C N -1.189 118.185 119.300 0.123 0.000 2.638 18 C HA 0.511 4.973 4.460 0.005 0.000 0.282 18 C C 2.152 177.208 174.990 0.111 0.000 1.473 18 C CA -0.097 59.008 59.018 0.144 0.000 1.781 18 C CB -1.394 26.517 27.740 0.285 0.000 2.780 18 C HN 0.578 nan 8.230 nan 0.000 0.531 19 S N 1.766 117.513 115.700 0.078 0.000 2.382 19 S HA 0.074 4.546 4.470 0.005 0.000 0.228 19 S C 1.111 175.738 174.600 0.046 0.000 1.027 19 S CA 1.051 59.285 58.200 0.057 0.000 0.991 19 S CB -0.472 62.756 63.200 0.046 0.000 0.823 19 S HN 1.191 nan 8.310 nan 0.000 0.469 20 A N 1.909 124.756 122.820 0.044 0.000 2.401 20 A HA 0.710 5.033 4.320 0.005 0.000 0.259 20 A C 0.586 178.195 177.584 0.041 0.000 1.103 20 A CA -0.172 51.886 52.037 0.035 0.000 0.789 20 A CB -0.181 18.835 19.000 0.027 0.000 1.035 20 A HN 0.899 nan 8.150 nan 0.000 0.491 21 A N 2.842 125.682 122.820 0.032 0.000 2.540 21 A HA 0.400 4.723 4.320 0.005 0.000 0.239 21 A C 0.625 178.233 177.584 0.039 0.000 1.061 21 A CA 0.722 52.779 52.037 0.033 0.000 0.758 21 A CB -0.210 18.804 19.000 0.023 0.000 0.991 21 A HN 1.087 nan 8.150 nan 0.000 0.502 22 D N 0.527 120.959 120.400 0.054 0.000 3.077 22 D HA -0.181 4.462 4.640 0.005 0.000 0.212 22 D C 1.027 177.359 176.300 0.053 0.000 1.125 22 D CA 1.670 55.704 54.000 0.056 0.000 0.970 22 D CB -1.505 39.316 40.800 0.035 0.000 1.110 22 D HN 0.944 nan 8.370 nan 0.000 0.419 23 S N -0.901 114.840 115.700 0.067 0.000 2.540 23 S HA 0.121 4.594 4.470 0.005 0.000 0.218 23 S C 0.417 175.048 174.600 0.052 0.000 0.977 23 S CA -0.582 57.643 58.200 0.042 0.000 0.918 23 S CB 0.088 63.310 63.200 0.037 0.000 0.806 23 S HN 0.221 nan 8.310 nan 0.000 0.496 24 F N 3.579 123.496 119.950 -0.054 0.000 2.504 24 F HA 0.433 4.963 4.527 0.005 0.000 0.369 24 F C 0.114 175.832 175.800 -0.137 0.000 1.082 24 F CA -0.232 57.712 58.000 -0.093 0.000 1.216 24 F CB 0.450 39.389 39.000 -0.102 0.000 1.108 24 F HN -0.039 nan 8.300 nan 0.000 0.554 25 K N 7.387 127.250 120.400 -0.895 0.000 2.559 25 K HA 0.103 4.426 4.320 0.005 0.000 0.249 25 K C 0.833 176.639 176.600 -1.324 0.000 0.958 25 K CA -0.636 55.139 56.287 -0.852 0.000 0.901 25 K CB 0.845 33.045 32.500 -0.499 0.000 1.124 25 K HN 0.766 nan 8.250 nan 0.000 0.437 26 H N 2.462 120.595 119.070 -1.563 0.000 2.353 26 H HA -0.164 4.394 4.556 0.004 0.000 0.298 26 H C 0.685 175.288 175.328 -1.208 0.000 1.103 26 H CA 1.498 56.525 56.048 -1.701 0.000 1.293 26 H CB 0.124 28.717 29.762 -1.948 0.000 1.372 26 H HN 0.389 nan 8.280 nan 0.000 0.501 27 K N 0.636 120.458 120.400 -0.964 0.000 2.148 27 K HA -0.069 4.253 4.320 0.005 0.000 0.204 27 K C 2.333 178.746 176.600 -0.311 0.000 1.050 27 K CA 1.234 57.267 56.287 -0.424 0.000 0.942 27 K CB 0.128 32.422 32.500 -0.343 0.000 0.724 27 K HN 0.490 nan 8.250 nan 0.000 0.446 28 E N -0.030 119.929 120.200 -0.401 0.000 2.107 28 E HA -0.154 4.199 4.350 0.005 0.000 0.191 28 E C 1.754 178.219 176.600 -0.226 0.000 0.982 28 E CA 0.720 56.961 56.400 -0.265 0.000 0.809 28 E CB -0.074 29.471 29.700 -0.259 0.000 0.756 28 E HN 0.225 nan 8.360 nan 0.000 0.459 29 F N 0.855 120.505 119.950 -0.499 0.000 2.134 29 F HA -0.206 4.323 4.527 0.003 0.000 0.299 29 F C 1.801 177.488 175.800 -0.190 0.000 1.097 29 F CA 1.205 58.981 58.000 -0.373 0.000 1.264 29 F CB -0.071 38.660 39.000 -0.448 0.000 1.001 29 F HN -0.099 nan 8.300 nan 0.000 0.479 30 F N 0.646 120.613 119.950 0.028 0.000 2.126 30 F HA -0.135 4.395 4.527 0.005 0.000 0.299 30 F C 2.582 178.314 175.800 -0.113 0.000 1.096 30 F CA 0.916 58.910 58.000 -0.011 0.000 1.255 30 F CB -1.738 37.266 39.000 0.008 0.000 0.997 30 F HN 0.077 nan 8.300 nan 0.000 0.479 31 A N -0.333 122.517 122.820 0.052 0.000 1.872 31 A HA -0.179 4.144 4.320 0.005 0.000 0.214 31 A C 2.211 179.745 177.584 -0.083 0.000 1.187 31 A CA 1.742 53.769 52.037 -0.018 0.000 0.614 31 A CB -0.637 18.339 19.000 -0.040 0.000 0.826 31 A HN 0.212 nan 8.150 nan 0.000 0.442 32 K N -0.256 120.050 120.400 -0.157 0.000 2.057 32 K HA -0.056 4.266 4.320 0.005 0.000 0.207 32 K C 1.662 178.122 176.600 -0.234 0.000 1.049 32 K CA 1.676 57.849 56.287 -0.190 0.000 0.931 32 K CB -0.704 31.665 32.500 -0.218 0.000 0.714 32 K HN 0.160 nan 8.250 nan 0.000 0.440 33 V N -0.726 118.960 119.914 -0.380 0.000 2.809 33 V HA 0.060 4.183 4.120 0.005 0.000 0.256 33 V C 1.149 177.179 176.094 -0.107 0.000 1.080 33 V CA 1.742 63.832 62.300 -0.350 0.000 1.102 33 V CB -0.239 31.181 31.823 -0.671 0.000 0.705 33 V HN 0.689 nan 8.190 nan 0.000 0.475 34 G N -0.991 107.773 108.800 -0.060 0.000 2.179 34 G HA2 -0.237 3.726 3.960 0.005 0.000 0.220 34 G HA3 -0.237 3.726 3.960 0.005 0.000 0.220 34 G C 0.698 175.629 174.900 0.050 0.000 0.990 34 G CA 0.416 45.521 45.100 0.007 0.000 0.646 34 G HN 0.444 nan 8.290 nan 0.000 0.517 35 L N 0.346 121.614 121.223 0.074 0.000 2.156 35 L HA 0.165 4.508 4.340 0.005 0.000 0.208 35 L C 3.160 180.048 176.870 0.030 0.000 1.095 35 L CA 1.600 56.494 54.840 0.090 0.000 0.770 35 L CB -0.376 41.762 42.059 0.131 0.000 0.914 35 L HN 0.412 nan 8.230 nan 0.000 0.439 36 A N -1.151 121.687 122.820 0.030 0.000 2.070 36 A HA -0.151 4.172 4.320 0.005 0.000 0.220 36 A C 2.258 179.844 177.584 0.003 0.000 1.159 36 A CA 1.844 53.882 52.037 0.002 0.000 0.656 36 A CB -0.301 18.717 19.000 0.029 0.000 0.800 36 A HN 0.389 nan 8.150 nan 0.000 0.453 37 S N -0.542 115.168 115.700 0.017 0.000 2.556 37 S HA 0.134 4.607 4.470 0.005 0.000 0.216 37 S C 0.571 175.189 174.600 0.029 0.000 0.970 37 S CA -0.195 58.016 58.200 0.018 0.000 0.912 37 S CB 0.166 63.377 63.200 0.017 0.000 0.790 37 S HN 0.340 nan 8.310 nan 0.000 0.504 38 K N 3.013 123.438 120.400 0.041 0.000 2.126 38 K HA 0.288 4.611 4.320 0.005 0.000 0.257 38 K C 0.664 177.292 176.600 0.047 0.000 1.007 38 K CA -0.142 56.180 56.287 0.058 0.000 0.928 38 K CB 0.739 33.295 32.500 0.093 0.000 1.013 38 K HN 0.342 nan 8.250 nan 0.000 0.473 39 S N 0.817 116.549 115.700 0.054 0.000 2.584 39 S HA 0.001 4.474 4.470 0.005 0.000 0.270 39 S C 1.361 175.994 174.600 0.055 0.000 1.346 39 S CA -0.536 57.692 58.200 0.046 0.000 1.018 39 S CB 0.442 63.670 63.200 0.047 0.000 0.899 39 S HN 0.533 nan 8.310 nan 0.000 0.542 40 L N 1.110 122.359 121.223 0.044 0.000 2.042 40 L HA -0.128 4.215 4.340 0.005 0.000 0.210 40 L C 1.881 178.798 176.870 0.079 0.000 1.076 40 L CA 2.101 56.970 54.840 0.049 0.000 0.749 40 L CB -1.197 40.882 42.059 0.034 0.000 0.893 40 L HN 0.809 nan 8.230 nan 0.000 0.432 41 D N -0.423 120.021 120.400 0.074 0.000 2.149 41 D HA -0.195 4.448 4.640 0.005 0.000 0.198 41 D C 1.470 177.843 176.300 0.120 0.000 0.990 41 D CA 1.611 55.664 54.000 0.088 0.000 0.839 41 D CB -0.147 40.692 40.800 0.064 0.000 0.948 41 D HN 0.502 nan 8.370 nan 0.000 0.460 42 D N 0.371 120.843 120.400 0.120 0.000 2.194 42 D HA -0.051 4.592 4.640 0.005 0.000 0.204 42 D C 2.351 178.779 176.300 0.214 0.000 0.964 42 D CA 0.168 54.260 54.000 0.153 0.000 0.846 42 D CB 0.039 40.919 40.800 0.133 0.000 0.962 42 D HN 0.063 nan 8.370 nan 0.000 0.490 43 V N 1.236 121.267 119.914 0.196 0.000 2.358 43 V HA -0.222 3.901 4.120 0.005 0.000 0.246 43 V C 2.292 178.614 176.094 0.379 0.000 1.047 43 V CA 1.477 63.933 62.300 0.260 0.000 1.035 43 V CB -0.298 31.601 31.823 0.126 0.000 0.658 43 V HN 0.157 nan 8.190 nan 0.000 0.452 44 K N 0.030 120.600 120.400 0.283 0.000 2.097 44 K HA -0.187 4.136 4.320 0.005 0.000 0.206 44 K C 2.221 179.063 176.600 0.404 0.000 1.049 44 K CA 1.380 57.847 56.287 0.300 0.000 0.933 44 K CB -0.210 32.447 32.500 0.261 0.000 0.717 44 K HN 0.429 nan 8.250 nan 0.000 0.442 45 K N 0.554 121.159 120.400 0.343 0.000 2.057 45 K HA -0.130 4.192 4.320 0.005 0.000 0.207 45 K C 2.227 179.018 176.600 0.320 0.000 1.049 45 K CA 1.329 57.809 56.287 0.322 0.000 0.931 45 K CB -0.180 32.445 32.500 0.208 0.000 0.714 45 K HN 0.130 nan 8.250 nan 0.000 0.440 46 A N 1.173 124.220 122.820 0.378 0.000 1.902 46 A HA -0.193 4.130 4.320 0.005 0.000 0.217 46 A C 2.001 179.685 177.584 0.167 0.000 1.181 46 A CA 1.248 53.569 52.037 0.473 0.000 0.623 46 A CB -0.733 18.630 19.000 0.605 0.000 0.818 46 A HN 0.377 nan 8.150 nan 0.000 0.443 47 F N -0.277 119.534 119.950 -0.232 0.000 2.065 47 F HA -0.257 4.273 4.527 0.005 0.000 0.298 47 F C 2.074 177.538 175.800 -0.559 0.000 1.112 47 F CA 2.025 59.507 58.000 -0.864 0.000 1.212 47 F CB -0.557 37.880 39.000 -0.939 0.000 0.975 47 F HN 0.311 nan 8.300 nan 0.000 0.476 48 Y N -0.295 119.946 120.300 -0.098 0.000 2.333 48 Y HA -0.167 4.385 4.550 0.004 0.000 0.290 48 Y C 2.421 178.201 175.900 -0.200 0.000 1.144 48 Y CA 1.291 59.300 58.100 -0.152 0.000 1.228 48 Y CB -1.084 37.392 38.460 0.028 0.000 0.985 48 Y HN -0.031 nan 8.280 nan 0.000 0.542 49 V N -0.321 119.571 119.914 -0.036 0.000 2.323 49 V HA -0.247 3.876 4.120 0.005 0.000 0.244 49 V C 2.194 178.218 176.094 -0.118 0.000 1.041 49 V CA 1.245 63.514 62.300 -0.053 0.000 1.025 49 V CB -0.458 31.363 31.823 -0.003 0.000 0.656 49 V HN 0.316 nan 8.190 nan 0.000 0.451 50 I N 0.543 121.005 120.570 -0.181 0.000 2.361 50 I HA -0.119 4.054 4.170 0.005 0.000 0.251 50 I C 1.236 177.176 176.117 -0.295 0.000 1.133 50 I CA 1.097 62.276 61.300 -0.203 0.000 1.413 50 I CB -0.932 36.964 38.000 -0.174 0.000 1.073 50 I HN 0.376 nan 8.210 nan 0.000 0.424 51 D N 1.858 121.964 120.400 -0.490 0.000 2.545 51 D HA 0.002 4.645 4.640 0.005 0.000 0.227 51 D C 1.461 177.641 176.300 -0.202 0.000 1.150 51 D CA 0.163 53.907 54.000 -0.427 0.000 1.046 51 D CB 0.321 40.740 40.800 -0.635 0.000 1.098 51 D HN 0.245 nan 8.370 nan 0.000 0.502 52 Q N 1.178 120.894 119.800 -0.139 0.000 2.096 52 Q HA -0.176 4.166 4.340 0.005 0.000 0.204 52 Q C 0.926 176.892 176.000 -0.056 0.000 0.982 52 Q CA 1.602 57.354 55.803 -0.084 0.000 0.850 52 Q CB 0.083 28.781 28.738 -0.066 0.000 0.901 52 Q HN 0.575 nan 8.270 nan 0.000 0.422 53 D N -0.685 119.688 120.400 -0.045 0.000 2.328 53 D HA -0.038 4.604 4.640 0.005 0.000 0.221 53 D C -0.224 176.072 176.300 -0.007 0.000 1.072 53 D CA 0.046 54.034 54.000 -0.020 0.000 0.850 53 D CB 0.204 40.999 40.800 -0.008 0.000 0.922 53 D HN -0.137 nan 8.370 nan 0.000 0.516 54 K N 0.221 120.611 120.400 -0.017 0.000 3.077 54 K HA -0.176 4.147 4.320 0.005 0.000 0.264 54 K C 0.988 177.612 176.600 0.040 0.000 1.008 54 K CA 0.946 57.240 56.287 0.011 0.000 0.740 54 K CB -2.905 29.604 32.500 0.015 0.000 1.273 54 K HN 0.496 nan 8.250 nan 0.000 0.477 55 S N -1.655 114.076 115.700 0.052 0.000 2.527 55 S HA 0.207 4.680 4.470 0.005 0.000 0.222 55 S C 1.526 176.208 174.600 0.137 0.000 0.985 55 S CA 0.887 59.155 58.200 0.114 0.000 0.921 55 S CB 0.483 63.773 63.200 0.150 0.000 0.772 55 S HN 1.007 nan 8.310 nan 0.000 0.529 56 G N 0.001 108.838 108.800 0.061 0.000 2.195 56 G HA2 -0.194 3.769 3.960 0.005 0.000 0.246 56 G HA3 -0.194 3.769 3.960 0.005 0.000 0.246 56 G C -0.122 174.610 174.900 -0.281 0.000 0.984 56 G CA 0.161 45.214 45.100 -0.077 0.000 0.633 56 G HN 0.527 nan 8.290 nan 0.000 0.525 57 F N -0.295 119.755 119.950 0.166 0.000 2.613 57 F HA 0.678 5.208 4.527 0.004 0.000 0.310 57 F C 0.266 176.072 175.800 0.011 0.000 1.085 57 F CA -1.209 56.903 58.000 0.187 0.000 0.945 57 F CB 1.482 40.542 39.000 0.099 0.000 1.298 57 F HN -0.064 nan 8.300 nan 0.000 0.455 58 I N 2.266 122.961 120.570 0.207 0.000 2.297 58 I HA 0.272 4.444 4.170 0.005 0.000 0.291 58 I C -0.338 175.800 176.117 0.035 0.000 1.033 58 I CA -0.315 60.981 61.300 -0.007 0.000 1.253 58 I CB 0.919 38.872 38.000 -0.078 0.000 1.396 58 I HN 0.575 nan 8.210 nan 0.000 0.476 59 E N 3.803 124.004 120.200 0.002 0.000 2.292 59 E HA 0.168 4.521 4.350 0.005 0.000 0.258 59 E C 0.800 177.367 176.600 -0.054 0.000 1.115 59 E CA -0.474 55.915 56.400 -0.017 0.000 0.929 59 E CB 0.812 30.505 29.700 -0.011 0.000 1.161 59 E HN 0.451 nan 8.360 nan 0.000 0.453 60 E N 0.633 120.801 120.200 -0.054 0.000 2.097 60 E HA -0.263 4.090 4.350 0.005 0.000 0.196 60 E C 1.361 177.929 176.600 -0.054 0.000 1.000 60 E CA 1.620 57.983 56.400 -0.062 0.000 0.804 60 E CB 0.055 29.730 29.700 -0.042 0.000 0.740 60 E HN 0.590 nan 8.360 nan 0.000 0.454 61 D N 0.268 120.645 120.400 -0.039 0.000 2.178 61 D HA -0.217 4.426 4.640 0.005 0.000 0.201 61 D C 1.331 177.612 176.300 -0.031 0.000 0.980 61 D CA 1.239 55.221 54.000 -0.030 0.000 0.842 61 D CB -0.414 40.373 40.800 -0.023 0.000 0.948 61 D HN 0.312 nan 8.370 nan 0.000 0.472 62 E N -0.675 119.501 120.200 -0.040 0.000 2.216 62 E HA -0.013 4.340 4.350 0.005 0.000 0.192 62 E C 1.930 178.519 176.600 -0.019 0.000 0.988 62 E CA -0.088 56.292 56.400 -0.034 0.000 0.834 62 E CB 0.088 29.754 29.700 -0.056 0.000 0.772 62 E HN 0.110 nan 8.360 nan 0.000 0.479 63 L N 1.475 122.647 121.223 -0.084 0.000 2.109 63 L HA -0.116 4.227 4.340 0.005 0.000 0.207 63 L C 2.191 179.026 176.870 -0.059 0.000 1.086 63 L CA 1.696 56.430 54.840 -0.177 0.000 0.760 63 L CB -0.381 41.487 42.059 -0.318 0.000 0.910 63 L HN -0.064 nan 8.230 nan 0.000 0.437 64 K N -0.611 119.764 120.400 -0.040 0.000 2.097 64 K HA -0.108 4.215 4.320 0.005 0.000 0.206 64 K C 1.375 177.971 176.600 -0.007 0.000 1.049 64 K CA 1.184 57.457 56.287 -0.022 0.000 0.933 64 K CB -0.034 32.454 32.500 -0.021 0.000 0.717 64 K HN 0.298 nan 8.250 nan 0.000 0.442 65 L N 1.349 122.579 121.223 0.011 0.000 2.728 65 L HA 0.103 4.446 4.340 0.005 0.000 0.235 65 L C 1.135 178.037 176.870 0.053 0.000 1.197 65 L CA -0.515 54.333 54.840 0.014 0.000 0.992 65 L CB -0.176 41.882 42.059 -0.002 0.000 1.263 65 L HN 0.143 nan 8.230 nan 0.000 0.484 66 F N 1.445 121.353 119.950 -0.070 0.000 2.087 66 F HA -0.278 4.252 4.527 0.005 0.000 0.299 66 F C 1.899 177.763 175.800 0.106 0.000 1.100 66 F CA 1.839 59.841 58.000 0.005 0.000 1.226 66 F CB -0.045 38.950 39.000 -0.007 0.000 0.983 66 F HN 0.065 nan 8.300 nan 0.000 0.479 67 L N -0.136 121.053 121.223 -0.057 0.000 2.362 67 L HA -0.190 4.153 4.340 0.005 0.000 0.219 67 L C 2.299 179.220 176.870 0.085 0.000 1.134 67 L CA 0.880 55.697 54.840 -0.038 0.000 0.807 67 L CB -0.840 41.164 42.059 -0.091 0.000 0.927 67 L HN 0.267 nan 8.230 nan 0.000 0.447 68 Q N 0.031 119.840 119.800 0.015 0.000 2.364 68 Q HA -0.123 4.219 4.340 0.005 0.000 0.207 68 Q C 1.589 177.578 176.000 -0.017 0.000 0.970 68 Q CA 0.744 56.555 55.803 0.012 0.000 0.888 68 Q CB -0.078 28.656 28.738 -0.007 0.000 0.951 68 Q HN 0.615 nan 8.270 nan 0.000 0.469 69 N N -0.341 118.298 118.700 -0.102 0.000 2.459 69 N HA -0.070 4.673 4.740 0.005 0.000 0.181 69 N C 0.947 176.277 175.510 -0.299 0.000 1.046 69 N CA 0.949 53.857 53.050 -0.237 0.000 0.904 69 N CB 0.103 38.352 38.487 -0.395 0.000 0.964 69 N HN 0.247 nan 8.380 nan 0.000 0.444 70 F N -0.331 119.667 119.950 0.079 0.000 2.505 70 F HA 0.234 4.763 4.527 0.003 0.000 0.289 70 F C 0.974 176.843 175.800 0.115 0.000 1.101 70 F CA -0.047 58.050 58.000 0.163 0.000 1.446 70 F CB 0.402 39.495 39.000 0.156 0.000 1.123 70 F HN -0.265 nan 8.300 nan 0.000 0.564 71 S N 0.530 116.357 115.700 0.212 0.000 2.626 71 S HA 0.263 4.736 4.470 0.005 0.000 0.275 71 S C -2.197 172.449 174.600 0.077 0.000 1.175 71 S CA -1.166 57.112 58.200 0.129 0.000 0.982 71 S CB 1.371 64.653 63.200 0.136 0.000 1.093 71 S HN -0.193 nan 8.310 nan 0.000 0.472 72 P HA -0.105 nan 4.420 nan 0.000 0.218 72 P C 1.055 178.370 177.300 0.025 0.000 1.146 72 P CA 1.263 64.377 63.100 0.024 0.000 0.813 72 P CB -0.133 31.574 31.700 0.012 0.000 0.778 73 S N -1.806 113.914 115.700 0.034 0.000 2.575 73 S HA 0.375 4.848 4.470 0.005 0.000 0.215 73 S C 1.074 175.694 174.600 0.033 0.000 0.966 73 S CA -0.329 57.889 58.200 0.029 0.000 0.911 73 S CB -0.643 62.575 63.200 0.029 0.000 0.780 73 S HN 0.183 nan 8.310 nan 0.000 0.514 74 A N 2.834 125.680 122.820 0.043 0.000 2.425 74 A HA 0.467 4.790 4.320 0.005 0.000 0.242 74 A C 0.786 178.380 177.584 0.016 0.000 1.077 74 A CA -0.805 51.257 52.037 0.041 0.000 0.781 74 A CB 0.074 19.112 19.000 0.063 0.000 1.020 74 A HN 0.758 nan 8.150 nan 0.000 0.494 75 R N 0.958 121.462 120.500 0.007 0.000 2.738 75 R HA 0.513 4.856 4.340 0.005 0.000 0.268 75 R C 0.163 176.445 176.300 -0.029 0.000 1.062 75 R CA 0.119 56.215 56.100 -0.007 0.000 1.158 75 R CB 0.365 30.663 30.300 -0.004 0.000 1.046 75 R HN 0.720 nan 8.270 nan 0.000 0.493 76 A N 3.080 125.884 122.820 -0.026 0.000 2.322 76 A HA 0.366 4.689 4.320 0.005 0.000 0.269 76 A C 0.228 177.778 177.584 -0.056 0.000 1.094 76 A CA -0.905 51.111 52.037 -0.036 0.000 0.807 76 A CB 0.419 19.407 19.000 -0.020 0.000 1.047 76 A HN 0.656 nan 8.150 nan 0.000 0.487 77 L N 1.206 122.380 121.223 -0.081 0.000 2.436 77 L HA 0.284 4.627 4.340 0.005 0.000 0.265 77 L C 1.377 178.232 176.870 -0.025 0.000 1.168 77 L CA -0.437 54.349 54.840 -0.090 0.000 0.815 77 L CB 0.773 42.757 42.059 -0.125 0.000 1.109 77 L HN 0.962 nan 8.230 nan 0.000 0.462 78 T N -3.008 111.548 114.554 0.003 0.000 2.788 78 T HA 0.057 4.409 4.350 0.005 0.000 0.287 78 T C 0.728 175.441 174.700 0.022 0.000 1.007 78 T CA -0.771 61.337 62.100 0.015 0.000 1.005 78 T CB 0.909 69.792 68.868 0.026 0.000 1.012 78 T HN 0.500 nan 8.240 nan 0.000 0.530 79 D N 0.767 121.178 120.400 0.019 0.000 2.178 79 D HA -0.060 4.583 4.640 0.005 0.000 0.201 79 D C 2.304 178.624 176.300 0.034 0.000 0.980 79 D CA 1.580 55.593 54.000 0.020 0.000 0.842 79 D CB -0.748 40.060 40.800 0.014 0.000 0.948 79 D HN 0.733 nan 8.370 nan 0.000 0.472 80 A N 1.068 123.911 122.820 0.038 0.000 1.873 80 A HA -0.197 4.126 4.320 0.005 0.000 0.215 80 A C 2.102 179.732 177.584 0.076 0.000 1.186 80 A CA 1.404 53.470 52.037 0.048 0.000 0.616 80 A CB -0.493 18.532 19.000 0.041 0.000 0.823 80 A HN 0.186 nan 8.150 nan 0.000 0.442 81 E N -0.799 119.458 120.200 0.094 0.000 2.077 81 E HA -0.122 4.231 4.350 0.005 0.000 0.193 81 E C 2.094 178.811 176.600 0.195 0.000 0.989 81 E CA 1.589 58.086 56.400 0.162 0.000 0.800 81 E CB -0.311 29.497 29.700 0.180 0.000 0.746 81 E HN 0.601 nan 8.360 nan 0.000 0.452 82 T N 1.032 115.659 114.554 0.123 0.000 2.708 82 T HA -0.154 4.199 4.350 0.005 0.000 0.266 82 T C 1.849 176.605 174.700 0.094 0.000 1.037 82 T CA 1.366 63.525 62.100 0.099 0.000 1.146 82 T CB -0.111 68.773 68.868 0.026 0.000 0.865 82 T HN -0.068 nan 8.240 nan 0.000 0.435 83 K N 1.313 121.757 120.400 0.073 0.000 2.097 83 K HA 0.155 4.477 4.320 0.005 0.000 0.206 83 K C 2.270 178.922 176.600 0.086 0.000 1.049 83 K CA 1.105 57.428 56.287 0.059 0.000 0.933 83 K CB -0.651 31.875 32.500 0.043 0.000 0.717 83 K HN 0.305 nan 8.250 nan 0.000 0.442 84 A N -0.260 122.629 122.820 0.115 0.000 1.930 84 A HA -0.126 4.197 4.320 0.005 0.000 0.217 84 A C 2.057 179.740 177.584 0.166 0.000 1.175 84 A CA 1.114 53.231 52.037 0.133 0.000 0.627 84 A CB -0.714 18.366 19.000 0.132 0.000 0.815 84 A HN 0.343 nan 8.150 nan 0.000 0.443 85 F N 0.289 120.199 119.950 -0.067 0.000 2.102 85 F HA -0.145 4.384 4.527 0.004 0.000 0.298 85 F C 1.932 177.582 175.800 -0.250 0.000 1.105 85 F CA 1.462 59.238 58.000 -0.372 0.000 1.239 85 F CB -0.757 38.098 39.000 -0.241 0.000 0.991 85 F HN 0.220 nan 8.300 nan 0.000 0.474 86 L N 0.653 121.940 121.223 0.108 0.000 2.017 86 L HA -0.062 4.281 4.340 0.005 0.000 0.208 86 L C 2.458 179.363 176.870 0.059 0.000 1.073 86 L CA 2.255 57.112 54.840 0.028 0.000 0.745 86 L CB -1.387 40.670 42.059 -0.002 0.000 0.894 86 L HN 0.113 nan 8.230 nan 0.000 0.432 87 A N -1.086 121.776 122.820 0.070 0.000 1.972 87 A HA -0.277 4.046 4.320 0.005 0.000 0.219 87 A C 2.063 179.699 177.584 0.087 0.000 1.169 87 A CA 1.963 54.041 52.037 0.067 0.000 0.635 87 A CB -0.924 18.114 19.000 0.064 0.000 0.810 87 A HN 0.606 nan 8.150 nan 0.000 0.446 88 D N -1.160 119.312 120.400 0.120 0.000 2.162 88 D HA 0.027 4.670 4.640 0.005 0.000 0.203 88 D C 1.874 178.264 176.300 0.151 0.000 0.967 88 D CA 1.446 55.542 54.000 0.160 0.000 0.840 88 D CB -0.249 40.738 40.800 0.312 0.000 0.972 88 D HN 0.304 nan 8.370 nan 0.000 0.482 89 G N -0.985 107.903 108.800 0.147 0.000 2.744 89 G HA2 -0.069 3.894 3.960 0.005 0.000 0.211 89 G HA3 -0.069 3.894 3.960 0.005 0.000 0.211 89 G C 0.468 175.435 174.900 0.112 0.000 1.146 89 G CA -0.093 45.098 45.100 0.151 0.000 0.787 89 G HN 0.146 nan 8.290 nan 0.000 0.534 90 D N 0.783 121.235 120.400 0.086 0.000 2.600 90 D HA 0.157 4.800 4.640 0.005 0.000 0.226 90 D C 1.559 177.893 176.300 0.056 0.000 1.119 90 D CA -0.198 53.841 54.000 0.066 0.000 1.051 90 D CB 0.301 41.126 40.800 0.042 0.000 1.106 90 D HN -0.089 nan 8.370 nan 0.000 0.491 91 K N 1.123 121.560 120.400 0.061 0.000 2.283 91 K HA -0.099 4.224 4.320 0.005 0.000 0.202 91 K C 0.880 177.503 176.600 0.038 0.000 1.048 91 K CA 0.796 57.112 56.287 0.048 0.000 0.948 91 K CB 0.026 32.555 32.500 0.048 0.000 0.742 91 K HN 0.504 nan 8.250 nan 0.000 0.458 92 D N -1.543 118.881 120.400 0.040 0.000 2.369 92 D HA 0.104 4.747 4.640 0.005 0.000 0.211 92 D C 0.959 177.269 176.300 0.017 0.000 1.077 92 D CA 0.450 54.469 54.000 0.030 0.000 0.842 92 D CB 0.038 40.861 40.800 0.038 0.000 0.947 92 D HN 0.115 nan 8.370 nan 0.000 0.509 93 G N 1.911 110.720 108.800 0.015 0.000 2.168 93 G HA2 -0.327 3.636 3.960 0.005 0.000 0.257 93 G HA3 -0.327 3.636 3.960 0.005 0.000 0.257 93 G C 0.522 175.412 174.900 -0.016 0.000 0.997 93 G CA 0.583 45.684 45.100 0.003 0.000 0.708 93 G HN 0.560 nan 8.290 nan 0.000 0.520 94 D N -0.462 119.919 120.400 -0.031 0.000 2.328 94 D HA 0.358 5.001 4.640 0.005 0.000 0.226 94 D C 1.792 178.037 176.300 -0.092 0.000 1.066 94 D CA 0.463 54.419 54.000 -0.074 0.000 0.861 94 D CB -0.615 40.113 40.800 -0.121 0.000 0.912 94 D HN 1.527 nan 8.370 nan 0.000 0.521 95 G N -0.229 108.537 108.800 -0.056 0.000 2.162 95 G HA2 -0.284 3.679 3.960 0.005 0.000 0.260 95 G HA3 -0.284 3.679 3.960 0.005 0.000 0.260 95 G C 0.114 174.979 174.900 -0.060 0.000 0.976 95 G CA 0.713 45.782 45.100 -0.052 0.000 0.655 95 G HN 0.438 nan 8.290 nan 0.000 0.533 96 M N -0.944 118.618 119.600 -0.062 0.000 2.664 96 M HA 0.668 5.151 4.480 0.005 0.000 0.279 96 M C -0.615 175.735 176.300 0.084 0.000 1.275 96 M CA -0.929 54.357 55.300 -0.024 0.000 0.829 96 M CB 2.214 34.734 32.600 -0.133 0.000 1.727 96 M HN -0.057 nan 8.290 nan 0.000 0.459 97 I N 1.030 121.712 120.570 0.186 0.000 2.362 97 I HA 0.529 4.702 4.170 0.005 0.000 0.289 97 I C 0.300 176.676 176.117 0.431 0.000 0.994 97 I CA -0.417 61.040 61.300 0.263 0.000 1.158 97 I CB 1.758 39.891 38.000 0.222 0.000 1.315 97 I HN 0.817 nan 8.210 nan 0.000 0.451 98 G N 3.567 112.562 108.800 0.323 0.000 2.522 98 G HA2 0.341 4.304 3.960 0.005 0.000 0.304 98 G HA3 0.341 4.304 3.960 0.005 0.000 0.304 98 G C 0.806 175.474 174.900 -0.388 0.000 1.210 98 G CA -0.453 44.700 45.100 0.088 0.000 0.960 98 G HN 0.432 nan 8.290 nan 0.000 0.497 99 V N -0.090 119.206 119.914 -1.030 0.000 2.332 99 V HA -0.150 3.972 4.120 0.005 0.000 0.248 99 V C 2.235 178.063 176.094 -0.444 0.000 1.055 99 V CA 2.824 64.323 62.300 -1.335 0.000 1.038 99 V CB -0.416 30.717 31.823 -1.150 0.000 0.651 99 V HN 0.672 nan 8.190 nan 0.000 0.450 100 D N -0.566 119.689 120.400 -0.242 0.000 2.183 100 D HA -0.126 4.517 4.640 0.005 0.000 0.203 100 D C 2.185 178.470 176.300 -0.026 0.000 0.969 100 D CA 1.340 55.285 54.000 -0.092 0.000 0.842 100 D CB -0.119 40.648 40.800 -0.056 0.000 0.957 100 D HN 0.640 nan 8.370 nan 0.000 0.484 101 E N -0.287 119.915 120.200 0.003 0.000 2.106 101 E HA -0.128 4.225 4.350 0.005 0.000 0.192 101 E C 1.821 178.489 176.600 0.113 0.000 0.984 101 E CA 0.286 56.727 56.400 0.068 0.000 0.806 101 E CB -0.131 29.633 29.700 0.107 0.000 0.750 101 E HN 0.198 nan 8.360 nan 0.000 0.458 102 F N 1.673 121.608 119.950 -0.025 0.000 2.069 102 F HA -0.211 4.319 4.527 0.004 0.000 0.298 102 F C 2.230 178.015 175.800 -0.025 0.000 1.113 102 F CA 1.606 59.631 58.000 0.042 0.000 1.214 102 F CB -0.385 38.694 39.000 0.132 0.000 0.978 102 F HN -0.053 nan 8.300 nan 0.000 0.474 103 A N 0.265 123.102 122.820 0.028 0.000 1.933 103 A HA -0.061 4.262 4.320 0.005 0.000 0.218 103 A C 2.378 179.898 177.584 -0.107 0.000 1.175 103 A CA 1.762 53.757 52.037 -0.069 0.000 0.628 103 A CB -1.559 17.444 19.000 0.005 0.000 0.814 103 A HN 0.519 nan 8.150 nan 0.000 0.444 104 A N -0.911 121.877 122.820 -0.054 0.000 1.930 104 A HA -0.087 4.236 4.320 0.005 0.000 0.217 104 A C 2.234 179.794 177.584 -0.041 0.000 1.175 104 A CA 1.760 53.777 52.037 -0.032 0.000 0.627 104 A CB -0.465 18.536 19.000 0.001 0.000 0.815 104 A HN 0.581 nan 8.150 nan 0.000 0.443 105 M N -0.859 118.708 119.600 -0.056 0.000 2.229 105 M HA -0.005 4.478 4.480 0.005 0.000 0.264 105 M C 1.667 177.916 176.300 -0.085 0.000 1.063 105 M CA 1.506 56.803 55.300 -0.004 0.000 1.114 105 M CB -0.168 32.477 32.600 0.075 0.000 1.387 105 M HN 0.439 nan 8.290 nan 0.000 0.420 106 I N -0.508 119.873 120.570 -0.316 0.000 2.494 106 I HA -0.093 4.080 4.170 0.005 0.000 0.250 106 I C 0.393 176.409 176.117 -0.167 0.000 1.112 106 I CA 0.391 61.456 61.300 -0.393 0.000 1.438 106 I CB 0.011 37.579 38.000 -0.721 0.000 1.111 106 I HN -0.018 nan 8.210 nan 0.000 0.431 107 K N 2.617 122.941 120.400 -0.126 0.000 2.253 107 K HA 0.583 4.906 4.320 0.005 0.000 0.277 107 K C -0.390 176.188 176.600 -0.037 0.000 1.053 107 K CA -0.091 56.157 56.287 -0.064 0.000 0.892 107 K CB 1.734 34.204 32.500 -0.049 0.000 1.102 107 K HN 0.021 nan 8.250 nan 0.000 0.469 108 A N 0.000 122.805 122.820 -0.024 0.000 2.254 108 A HA 0.000 4.323 4.320 0.005 0.000 0.244 108 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 108 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486