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 1ls9_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDAELLADGK KVFAGNCAAC HLGGNNSVLA DKTLKKDAIE KYLEGGLTLE DATA SEQUENCE AIKYQVNNGK GAMPAWADRL DEDDIEAVSN YVYDQAVNSK W 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.099 176.094 0.009 0.000 1.182 1 V CA 0.000 62.308 62.300 0.013 0.000 1.235 1 V CB 0.000 31.836 31.823 0.021 0.000 1.184 2 D N 2.797 123.203 120.400 0.010 0.000 2.520 2 D HA 0.325 4.957 4.640 -0.012 0.000 0.243 2 D C 1.260 177.565 176.300 0.008 0.000 1.160 2 D CA 0.723 54.728 54.000 0.008 0.000 0.877 2 D CB 1.716 42.520 40.800 0.008 0.000 1.150 2 D HN 1.164 nan 8.370 nan 0.000 0.494 3 A N 2.812 125.633 122.820 0.003 0.000 1.933 3 A HA -0.020 4.293 4.320 -0.012 0.000 0.218 3 A C 2.439 180.025 177.584 0.002 0.000 1.175 3 A CA 2.132 54.170 52.037 0.002 0.000 0.628 3 A CB -1.173 17.826 19.000 -0.003 0.000 0.814 3 A HN 0.951 nan 8.150 nan 0.000 0.444 4 E N -0.452 119.748 120.200 0.001 0.000 2.107 4 E HA -0.031 4.312 4.350 -0.012 0.000 0.191 4 E C 1.932 178.533 176.600 0.001 0.000 0.982 4 E CA 1.356 57.755 56.400 -0.001 0.000 0.809 4 E CB -0.829 28.870 29.700 -0.001 0.000 0.756 4 E HN 0.562 nan 8.360 nan 0.000 0.459 5 L N 0.114 121.342 121.223 0.009 0.000 2.017 5 L HA -0.060 4.273 4.340 -0.012 0.000 0.208 5 L C 2.541 179.427 176.870 0.026 0.000 1.073 5 L CA 1.780 56.630 54.840 0.017 0.000 0.745 5 L CB -0.344 41.729 42.059 0.023 0.000 0.894 5 L HN 0.405 nan 8.230 nan 0.000 0.432 6 L N -0.877 120.367 121.223 0.035 0.000 2.056 6 L HA -0.150 4.182 4.340 -0.012 0.000 0.207 6 L C 2.666 179.547 176.870 0.018 0.000 1.078 6 L CA 1.080 55.961 54.840 0.069 0.000 0.749 6 L CB -0.984 41.117 42.059 0.070 0.000 0.901 6 L HN 0.373 nan 8.230 nan 0.000 0.433 7 A N 0.035 122.848 122.820 -0.012 0.000 1.902 7 A HA -0.232 4.080 4.320 -0.012 0.000 0.217 7 A C 1.905 179.442 177.584 -0.078 0.000 1.181 7 A CA 1.997 54.005 52.037 -0.049 0.000 0.623 7 A CB -0.509 18.473 19.000 -0.030 0.000 0.818 7 A HN 0.344 nan 8.150 nan 0.000 0.443 8 D N -0.282 120.089 120.400 -0.048 0.000 2.117 8 D HA -0.085 4.548 4.640 -0.012 0.000 0.197 8 D C 2.071 178.325 176.300 -0.076 0.000 0.987 8 D CA 1.529 55.500 54.000 -0.047 0.000 0.829 8 D CB -0.736 40.052 40.800 -0.019 0.000 0.961 8 D HN 0.437 nan 8.370 nan 0.000 0.460 9 G N 0.634 109.391 108.800 -0.072 0.000 2.408 9 G HA2 -0.278 3.675 3.960 -0.012 0.000 0.217 9 G HA3 -0.278 3.675 3.960 -0.012 0.000 0.217 9 G C 1.525 176.201 174.900 -0.373 0.000 1.150 9 G CA 0.784 45.835 45.100 -0.081 0.000 0.776 9 G HN 0.269 nan 8.290 nan 0.000 0.542 10 K N 0.461 120.458 120.400 -0.672 0.000 2.057 10 K HA -0.141 4.172 4.320 -0.012 0.000 0.207 10 K C 2.651 179.031 176.600 -0.366 0.000 1.049 10 K CA 1.701 57.400 56.287 -0.980 0.000 0.931 10 K CB -0.128 31.985 32.500 -0.645 0.000 0.714 10 K HN 0.199 nan 8.250 nan 0.000 0.440 11 K N 0.157 120.437 120.400 -0.200 0.000 2.057 11 K HA -0.059 4.253 4.320 -0.012 0.000 0.207 11 K C 2.014 178.573 176.600 -0.067 0.000 1.049 11 K CA 1.476 57.706 56.287 -0.095 0.000 0.931 11 K CB -0.630 31.830 32.500 -0.066 0.000 0.714 11 K HN 0.219 nan 8.250 nan 0.000 0.440 12 V N 0.246 120.116 119.914 -0.074 0.000 2.407 12 V HA -0.095 4.018 4.120 -0.012 0.000 0.248 12 V C 2.092 178.145 176.094 -0.069 0.000 1.055 12 V CA 2.254 64.513 62.300 -0.068 0.000 1.049 12 V CB -0.735 31.052 31.823 -0.060 0.000 0.662 12 V HN 0.550 nan 8.190 nan 0.000 0.455 13 F N 1.400 121.248 119.950 -0.170 0.000 2.102 13 F HA -0.129 4.394 4.527 -0.007 0.000 0.298 13 F C 2.340 178.110 175.800 -0.049 0.000 1.105 13 F CA 1.507 59.457 58.000 -0.084 0.000 1.239 13 F CB -0.462 38.528 39.000 -0.016 0.000 0.991 13 F HN 0.077 nan 8.300 nan 0.000 0.474 14 A N 0.140 123.033 122.820 0.122 0.000 1.940 14 A HA -0.116 4.197 4.320 -0.012 0.000 0.219 14 A C 2.404 179.957 177.584 -0.052 0.000 1.176 14 A CA 1.789 53.859 52.037 0.055 0.000 0.631 14 A CB -1.798 17.239 19.000 0.061 0.000 0.814 14 A HN 0.516 nan 8.150 nan 0.000 0.446 15 G N -1.515 107.244 108.800 -0.068 0.000 2.511 15 G HA2 -0.080 3.873 3.960 -0.012 0.000 0.217 15 G HA3 -0.080 3.873 3.960 -0.012 0.000 0.217 15 G C 1.206 176.051 174.900 -0.092 0.000 1.133 15 G CA 0.928 45.991 45.100 -0.062 0.000 0.792 15 G HN 0.576 nan 8.290 nan 0.000 0.539 16 N N -1.402 117.177 118.700 -0.201 0.000 2.218 16 N HA 0.025 4.757 4.740 -0.012 0.000 0.224 16 N C 1.027 176.324 175.510 -0.355 0.000 1.248 16 N CA 0.274 53.166 53.050 -0.262 0.000 0.875 16 N CB 0.831 39.009 38.487 -0.514 0.000 1.165 16 N HN 0.285 nan 8.380 nan 0.000 0.485 17 C N 0.080 119.068 119.300 -0.519 0.000 3.294 17 C HA 0.432 4.885 4.460 -0.012 0.000 0.441 17 C C 2.458 177.076 174.990 -0.619 0.000 1.364 17 C CA -0.179 58.473 59.018 -0.610 0.000 2.059 17 C CB -0.263 26.888 27.740 -0.981 0.000 2.925 17 C HN 0.365 nan 8.230 nan 0.000 0.633 18 A N 1.264 123.702 122.820 -0.636 0.000 2.121 18 A HA 0.253 4.566 4.320 -0.012 0.000 0.218 18 A C 2.235 179.751 177.584 -0.113 0.000 1.154 18 A CA 1.587 53.465 52.037 -0.265 0.000 0.679 18 A CB -0.508 18.472 19.000 -0.034 0.000 0.795 18 A HN 0.567 nan 8.150 nan 0.000 0.458 19 A N -1.389 121.355 122.820 -0.127 0.000 1.972 19 A HA -0.150 4.163 4.320 -0.012 0.000 0.219 19 A C 1.963 179.483 177.584 -0.107 0.000 1.169 19 A CA 1.838 53.827 52.037 -0.080 0.000 0.635 19 A CB -0.734 18.236 19.000 -0.051 0.000 0.810 19 A HN 0.618 nan 8.150 nan 0.000 0.446 20 C N -2.536 116.652 119.300 -0.186 0.000 3.403 20 C HA 0.315 4.767 4.460 -0.012 0.000 0.317 20 C C 0.964 175.696 174.990 -0.429 0.000 1.346 20 C CA -0.324 58.508 59.018 -0.310 0.000 1.743 20 C CB -0.686 26.799 27.740 -0.424 0.000 2.308 20 C HN 0.636 nan 8.230 nan 0.000 0.675 21 H N 0.255 119.281 119.070 -0.073 0.000 2.562 21 H HA 0.264 4.813 4.556 -0.011 0.000 0.249 21 H C -0.039 175.306 175.328 0.029 0.000 1.195 21 H CA -0.367 55.659 56.048 -0.036 0.000 0.938 21 H CB 0.058 29.839 29.762 0.032 0.000 1.891 21 H HN 0.238 nan 8.280 nan 0.000 0.595 22 L N 0.926 122.204 121.223 0.093 0.000 2.559 22 L HA 0.148 4.481 4.340 -0.012 0.000 0.282 22 L C 1.358 178.270 176.870 0.071 0.000 1.232 22 L CA 1.642 56.556 54.840 0.124 0.000 0.885 22 L CB 0.293 42.387 42.059 0.058 0.000 1.131 22 L HN 0.629 nan 8.230 nan 0.000 0.498 23 G N 2.697 111.569 108.800 0.119 0.000 2.166 23 G HA2 -0.133 3.820 3.960 -0.012 0.000 0.260 23 G HA3 -0.133 3.820 3.960 -0.012 0.000 0.260 23 G C 1.126 175.902 174.900 -0.207 0.000 0.986 23 G CA 0.694 45.832 45.100 0.063 0.000 0.683 23 G HN 2.148 nan 8.290 nan 0.000 0.527 24 G N -1.566 106.823 108.800 -0.685 0.000 2.162 24 G HA2 -0.317 3.636 3.960 -0.012 0.000 0.260 24 G HA3 -0.317 3.636 3.960 -0.012 0.000 0.260 24 G C 0.385 174.854 174.900 -0.718 0.000 0.976 24 G CA 1.149 45.275 45.100 -1.623 0.000 0.655 24 G HN 1.035 nan 8.290 nan 0.000 0.533 25 N N -0.437 118.095 118.700 -0.280 0.000 2.547 25 N HA 0.543 5.276 4.740 -0.012 0.000 0.301 25 N C -0.167 175.369 175.510 0.044 0.000 1.328 25 N CA -0.540 52.445 53.050 -0.108 0.000 0.932 25 N CB 0.358 38.805 38.487 -0.067 0.000 1.104 25 N HN 0.119 nan 8.380 nan 0.000 0.548 26 N N -0.434 118.277 118.700 0.018 0.000 2.571 26 N HA 0.087 4.820 4.740 -0.012 0.000 0.286 26 N C -0.876 174.596 175.510 -0.063 0.000 1.138 26 N CA -0.228 52.821 53.050 -0.002 0.000 0.859 26 N CB 1.181 39.700 38.487 0.054 0.000 1.414 26 N HN 0.545 nan 8.380 nan 0.000 0.529 27 S N 1.027 116.666 115.700 -0.103 0.000 2.562 27 S HA 0.026 4.489 4.470 -0.012 0.000 0.221 27 S C 1.389 175.943 174.600 -0.077 0.000 0.975 27 S CA 0.325 58.478 58.200 -0.077 0.000 0.918 27 S CB 0.183 63.340 63.200 -0.072 0.000 0.772 27 S HN 0.237 nan 8.310 nan 0.000 0.531 28 V N 0.302 120.157 119.914 -0.098 0.000 2.581 28 V HA 0.387 4.499 4.120 -0.012 0.000 0.240 28 V C 0.365 176.421 176.094 -0.062 0.000 1.054 28 V CA 0.545 62.798 62.300 -0.078 0.000 1.076 28 V CB -0.037 31.731 31.823 -0.091 0.000 0.748 28 V HN 0.515 nan 8.190 nan 0.000 0.474 29 L N 0.150 121.334 121.223 -0.064 0.000 2.485 29 L HA 0.708 5.041 4.340 -0.012 0.000 0.260 29 L C 0.903 177.731 176.870 -0.070 0.000 0.998 29 L CA 0.116 54.916 54.840 -0.067 0.000 0.883 29 L CB 0.987 43.003 42.059 -0.072 0.000 1.196 29 L HN 0.041 nan 8.230 nan 0.000 0.443 30 A N 2.369 125.153 122.820 -0.059 0.000 1.978 30 A HA -0.130 4.183 4.320 -0.012 0.000 0.220 30 A C 1.604 179.162 177.584 -0.043 0.000 1.170 30 A CA 1.951 53.962 52.037 -0.043 0.000 0.636 30 A CB -0.346 18.636 19.000 -0.030 0.000 0.810 30 A HN 0.781 nan 8.150 nan 0.000 0.448 31 D N -0.184 120.166 120.400 -0.083 0.000 2.224 31 D HA -0.046 4.587 4.640 -0.012 0.000 0.205 31 D C 0.393 176.639 176.300 -0.090 0.000 0.965 31 D CA 0.763 54.717 54.000 -0.076 0.000 0.852 31 D CB -0.046 40.672 40.800 -0.137 0.000 0.947 31 D HN 0.430 nan 8.370 nan 0.000 0.494 32 K N 2.194 122.501 120.400 -0.155 0.000 2.518 32 K HA 0.095 4.407 4.320 -0.012 0.000 0.244 32 K C 0.558 177.186 176.600 0.046 0.000 1.232 32 K CA -0.135 56.094 56.287 -0.095 0.000 1.189 32 K CB 0.464 32.861 32.500 -0.171 0.000 1.737 32 K HN 0.111 nan 8.250 nan 0.000 0.333 33 T N -2.592 111.995 114.554 0.054 0.000 2.771 33 T HA 0.237 4.580 4.350 -0.012 0.000 0.290 33 T C 1.090 175.767 174.700 -0.039 0.000 1.005 33 T CA -0.673 61.432 62.100 0.008 0.000 0.944 33 T CB 0.605 69.450 68.868 -0.038 0.000 1.147 33 T HN 0.283 nan 8.240 nan 0.000 0.534 34 L N -0.327 120.779 121.223 -0.195 0.000 2.653 34 L HA 0.295 4.628 4.340 -0.012 0.000 0.231 34 L C 0.939 177.812 176.870 0.004 0.000 1.153 34 L CA -0.237 54.505 54.840 -0.163 0.000 0.933 34 L CB -0.448 41.419 42.059 -0.321 0.000 1.175 34 L HN 0.544 nan 8.230 nan 0.000 0.473 35 K N 1.033 121.416 120.400 -0.028 0.000 2.126 35 K HA 0.072 4.385 4.320 -0.012 0.000 0.257 35 K C 1.148 177.805 176.600 0.094 0.000 1.007 35 K CA -0.305 56.042 56.287 0.099 0.000 0.928 35 K CB 1.437 33.969 32.500 0.053 0.000 1.013 35 K HN -0.063 nan 8.250 nan 0.000 0.473 36 K N 1.705 122.152 120.400 0.079 0.000 2.032 36 K HA -0.246 4.066 4.320 -0.012 0.000 0.209 36 K C 0.579 177.195 176.600 0.027 0.000 1.048 36 K CA 2.029 58.335 56.287 0.033 0.000 0.927 36 K CB 0.023 32.516 32.500 -0.011 0.000 0.712 36 K HN 0.491 nan 8.250 nan 0.000 0.441 37 D N 0.642 121.056 120.400 0.022 0.000 2.178 37 D HA -0.078 4.554 4.640 -0.012 0.000 0.202 37 D C 1.899 178.199 176.300 -0.001 0.000 0.974 37 D CA 1.292 55.293 54.000 0.001 0.000 0.841 37 D CB -0.080 40.721 40.800 0.001 0.000 0.953 37 D HN 0.444 nan 8.370 nan 0.000 0.478 38 A N 0.852 123.705 122.820 0.056 0.000 1.873 38 A HA -0.101 4.212 4.320 -0.012 0.000 0.215 38 A C 2.360 180.029 177.584 0.143 0.000 1.186 38 A CA 0.694 52.818 52.037 0.145 0.000 0.616 38 A CB -0.641 18.482 19.000 0.205 0.000 0.823 38 A HN 0.147 nan 8.150 nan 0.000 0.442 39 I N -0.293 120.340 120.570 0.106 0.000 2.163 39 I HA -0.289 3.873 4.170 -0.012 0.000 0.243 39 I C 2.493 178.645 176.117 0.058 0.000 1.085 39 I CA 1.759 63.122 61.300 0.104 0.000 1.347 39 I CB -0.476 37.584 38.000 0.099 0.000 1.044 39 I HN 0.436 nan 8.210 nan 0.000 0.408 40 E N 0.591 120.802 120.200 0.018 0.000 2.085 40 E HA -0.295 4.048 4.350 -0.012 0.000 0.194 40 E C 2.142 178.698 176.600 -0.074 0.000 0.994 40 E CA 1.346 57.737 56.400 -0.015 0.000 0.801 40 E CB -0.085 29.600 29.700 -0.024 0.000 0.743 40 E HN 0.368 nan 8.360 nan 0.000 0.453 41 K N -0.498 119.795 120.400 -0.178 0.000 2.116 41 K HA -0.099 4.214 4.320 -0.012 0.000 0.203 41 K C 1.036 177.383 176.600 -0.422 0.000 1.052 41 K CA 1.081 57.128 56.287 -0.401 0.000 0.952 41 K CB 0.215 32.268 32.500 -0.746 0.000 0.729 41 K HN 0.110 nan 8.250 nan 0.000 0.446 42 Y N -0.613 119.705 120.300 0.030 0.000 2.467 42 Y HA 0.214 4.756 4.550 -0.013 0.000 0.259 42 Y C -0.018 175.908 175.900 0.043 0.000 1.084 42 Y CA -0.832 57.289 58.100 0.035 0.000 1.275 42 Y CB 0.382 38.865 38.460 0.038 0.000 1.208 42 Y HN -0.050 nan 8.280 nan 0.000 0.511 43 L N 2.039 123.369 121.223 0.178 0.000 2.331 43 L HA 0.220 4.552 4.340 -0.012 0.000 0.278 43 L C 0.415 177.342 176.870 0.096 0.000 1.106 43 L CA -0.559 54.366 54.840 0.142 0.000 0.824 43 L CB 0.584 42.721 42.059 0.129 0.000 1.142 43 L HN 0.142 nan 8.230 nan 0.000 0.443 44 E N 4.119 124.373 120.200 0.090 0.000 2.415 44 E HA 0.326 4.668 4.350 -0.012 0.000 0.260 44 E C 0.939 177.549 176.600 0.018 0.000 1.016 44 E CA 0.888 57.314 56.400 0.044 0.000 0.924 44 E CB 0.106 29.826 29.700 0.034 0.000 0.961 44 E HN 0.940 nan 8.360 nan 0.000 0.459 45 G N 2.891 111.691 108.800 0.000 0.000 2.213 45 G HA2 -0.235 3.718 3.960 -0.012 0.000 0.236 45 G HA3 -0.235 3.718 3.960 -0.012 0.000 0.236 45 G C 0.731 175.641 174.900 0.018 0.000 0.991 45 G CA -0.001 45.094 45.100 -0.007 0.000 0.629 45 G HN 1.476 nan 8.290 nan 0.000 0.517 46 G N -0.644 108.177 108.800 0.035 0.000 2.598 46 G HA2 0.091 4.044 3.960 -0.012 0.000 0.244 46 G HA3 0.091 4.044 3.960 -0.012 0.000 0.244 46 G C 0.057 175.001 174.900 0.074 0.000 1.302 46 G CA 0.241 45.367 45.100 0.043 0.000 0.903 46 G HN 1.769 nan 8.290 nan 0.000 0.575 47 L N 2.369 123.643 121.223 0.085 0.000 2.387 47 L HA 0.621 4.954 4.340 -0.012 0.000 0.267 47 L C 1.077 178.073 176.870 0.211 0.000 1.197 47 L CA 0.906 55.834 54.840 0.146 0.000 1.070 47 L CB -0.572 41.554 42.059 0.111 0.000 1.349 47 L HN 1.325 nan 8.230 nan 0.000 0.422 48 T N -0.212 114.436 114.554 0.157 0.000 2.896 48 T HA 0.311 4.653 4.350 -0.012 0.000 0.297 48 T C 0.689 175.354 174.700 -0.058 0.000 1.108 48 T CA -0.755 61.363 62.100 0.030 0.000 1.004 48 T CB 1.212 70.072 68.868 -0.014 0.000 1.159 48 T HN 0.236 nan 8.240 nan 0.000 0.499 49 L N 1.297 122.315 121.223 -0.342 0.000 2.046 49 L HA 0.084 4.417 4.340 -0.012 0.000 0.208 49 L C 2.612 179.442 176.870 -0.067 0.000 1.077 49 L CA 2.308 56.991 54.840 -0.262 0.000 0.747 49 L CB -0.881 40.945 42.059 -0.389 0.000 0.896 49 L HN 0.999 nan 8.230 nan 0.000 0.432 50 E N -0.628 119.539 120.200 -0.056 0.000 2.085 50 E HA -0.259 4.083 4.350 -0.012 0.000 0.194 50 E C 2.042 178.687 176.600 0.075 0.000 0.994 50 E CA 1.263 57.671 56.400 0.014 0.000 0.801 50 E CB -0.168 29.529 29.700 -0.004 0.000 0.743 50 E HN 0.594 nan 8.360 nan 0.000 0.453 51 A N 0.982 123.837 122.820 0.058 0.000 1.898 51 A HA -0.135 4.177 4.320 -0.012 0.000 0.216 51 A C 2.173 179.851 177.584 0.158 0.000 1.181 51 A CA 1.302 53.397 52.037 0.096 0.000 0.620 51 A CB -0.564 18.476 19.000 0.067 0.000 0.819 51 A HN 0.337 nan 8.150 nan 0.000 0.442 52 I N -0.588 120.062 120.570 0.133 0.000 2.142 52 I HA -0.266 3.896 4.170 -0.012 0.000 0.240 52 I C 2.566 178.772 176.117 0.149 0.000 1.078 52 I CA 1.906 63.294 61.300 0.145 0.000 1.343 52 I CB -0.245 37.845 38.000 0.150 0.000 1.046 52 I HN 0.343 nan 8.210 nan 0.000 0.405 53 K N 0.216 120.692 120.400 0.128 0.000 2.103 53 K HA -0.270 4.042 4.320 -0.012 0.000 0.207 53 K C 2.364 179.050 176.600 0.143 0.000 1.048 53 K CA 1.690 58.047 56.287 0.117 0.000 0.930 53 K CB -0.280 32.272 32.500 0.087 0.000 0.716 53 K HN 0.227 nan 8.250 nan 0.000 0.444 54 Y N 1.482 121.820 120.300 0.063 0.000 2.145 54 Y HA -0.288 4.254 4.550 -0.013 0.000 0.286 54 Y C 2.485 178.438 175.900 0.087 0.000 1.145 54 Y CA 2.242 60.381 58.100 0.065 0.000 1.148 54 Y CB -0.157 38.334 38.460 0.051 0.000 0.981 54 Y HN 0.216 nan 8.280 nan 0.000 0.507 55 Q N -0.719 119.227 119.800 0.245 0.000 2.119 55 Q HA -0.137 4.196 4.340 -0.012 0.000 0.201 55 Q C 2.139 178.230 176.000 0.152 0.000 0.972 55 Q CA 1.746 57.656 55.803 0.178 0.000 0.847 55 Q CB -0.133 28.732 28.738 0.211 0.000 0.903 55 Q HN 0.421 nan 8.270 nan 0.000 0.433 56 V N 1.233 121.248 119.914 0.168 0.000 2.295 56 V HA -0.305 3.808 4.120 -0.012 0.000 0.246 56 V C 1.715 177.963 176.094 0.255 0.000 1.049 56 V CA 2.256 64.696 62.300 0.233 0.000 1.024 56 V CB -0.742 31.160 31.823 0.131 0.000 0.648 56 V HN 0.467 nan 8.190 nan 0.000 0.447 57 N N 0.191 118.947 118.700 0.094 0.000 2.084 57 N HA -0.123 4.610 4.740 -0.012 0.000 0.190 57 N C 1.458 176.938 175.510 -0.050 0.000 1.030 57 N CA 1.465 54.530 53.050 0.025 0.000 0.849 57 N CB -0.068 38.380 38.487 -0.065 0.000 1.012 57 N HN 0.478 nan 8.380 nan 0.000 0.423 58 N N -0.308 118.293 118.700 -0.164 0.000 2.220 58 N HA 0.124 4.856 4.740 -0.012 0.000 0.195 58 N C 0.446 175.901 175.510 -0.092 0.000 1.123 58 N CA 0.455 53.382 53.050 -0.206 0.000 0.874 58 N CB 1.391 39.586 38.487 -0.486 0.000 0.995 58 N HN 0.210 nan 8.380 nan 0.000 0.498 59 G N 1.805 110.600 108.800 -0.007 0.000 2.860 59 G HA2 -0.242 3.711 3.960 -0.012 0.000 0.553 59 G HA3 -0.242 3.711 3.960 -0.012 0.000 0.553 59 G C -0.647 174.285 174.900 0.054 0.000 1.439 59 G CA -0.411 44.707 45.100 0.030 0.000 0.879 59 G HN 0.333 nan 8.290 nan 0.000 0.545 60 K N 0.134 120.572 120.400 0.063 0.000 2.582 60 K HA 0.562 4.874 4.320 -0.012 0.000 0.259 60 K C 0.939 177.567 176.600 0.046 0.000 0.973 60 K CA 0.574 56.901 56.287 0.067 0.000 0.880 60 K CB 0.705 33.263 32.500 0.097 0.000 1.310 60 K HN 2.682 nan 8.250 nan 0.000 0.443 61 G N 2.746 111.563 108.800 0.027 0.000 2.591 61 G HA2 -0.415 3.537 3.960 -0.012 0.000 0.298 61 G HA3 -0.415 3.537 3.960 -0.012 0.000 0.298 61 G C 0.705 175.606 174.900 0.002 0.000 1.195 61 G CA 0.457 45.565 45.100 0.013 0.000 0.989 61 G HN 1.036 nan 8.290 nan 0.000 0.551 62 A N -0.596 122.225 122.820 0.001 0.000 2.251 62 A HA 0.580 4.893 4.320 -0.012 0.000 0.209 62 A C 1.286 178.875 177.584 0.008 0.000 1.187 62 A CA 1.685 53.716 52.037 -0.010 0.000 0.823 62 A CB -0.139 18.849 19.000 -0.020 0.000 0.846 62 A HN 1.451 nan 8.150 nan 0.000 0.486 63 M N 1.520 121.147 119.600 0.044 0.000 2.143 63 M HA 0.397 4.870 4.480 -0.012 0.000 0.348 63 M C -2.919 173.417 176.300 0.060 0.000 1.375 63 M CA -2.910 52.458 55.300 0.114 0.000 1.124 63 M CB 0.295 32.995 32.600 0.167 0.000 1.669 63 M HN -0.161 nan 8.290 nan 0.000 0.469 64 P HA 0.290 nan 4.420 nan 0.000 0.272 64 P C -1.319 175.806 177.300 -0.291 0.000 1.223 64 P CA -0.294 62.671 63.100 -0.224 0.000 0.784 64 P CB 0.611 32.004 31.700 -0.512 0.000 0.923 65 A N 1.611 124.232 122.820 -0.332 0.000 2.363 65 A HA 0.277 4.589 4.320 -0.012 0.000 0.270 65 A C -0.266 177.036 177.584 -0.470 0.000 1.121 65 A CA -0.305 51.590 52.037 -0.238 0.000 0.800 65 A CB -0.166 18.743 19.000 -0.152 0.000 1.052 65 A HN 0.682 nan 8.150 nan 0.000 0.493 66 W N 1.506 122.794 121.300 -0.019 0.000 2.998 66 W HA 0.313 4.969 4.660 -0.008 0.000 0.336 66 W C 1.885 178.396 176.519 -0.014 0.000 1.112 66 W CA 0.561 57.901 57.345 -0.009 0.000 1.682 66 W CB 0.268 29.733 29.460 0.008 0.000 1.065 66 W HN 0.787 nan 8.180 nan 0.000 0.570 67 A N 0.618 123.502 122.820 0.107 0.000 2.070 67 A HA -0.191 4.121 4.320 -0.012 0.000 0.220 67 A C 1.487 179.097 177.584 0.043 0.000 1.159 67 A CA 2.063 54.141 52.037 0.068 0.000 0.656 67 A CB -0.941 18.067 19.000 0.014 0.000 0.800 67 A HN 0.299 nan 8.150 nan 0.000 0.453 68 D N -2.781 117.626 120.400 0.012 0.000 2.363 68 D HA 0.235 4.867 4.640 -0.012 0.000 0.214 68 D C 1.411 177.718 176.300 0.012 0.000 1.093 68 D CA 0.246 54.245 54.000 -0.002 0.000 0.837 68 D CB -0.064 40.716 40.800 -0.033 0.000 0.948 68 D HN 0.644 nan 8.370 nan 0.000 0.507 69 R N -1.010 119.527 120.500 0.062 0.000 2.412 69 R HA 0.421 4.754 4.340 -0.012 0.000 0.212 69 R C 0.261 176.665 176.300 0.173 0.000 0.878 69 R CA -0.018 56.144 56.100 0.104 0.000 1.022 69 R CB 0.830 31.200 30.300 0.117 0.000 1.265 69 R HN 0.242 nan 8.270 nan 0.000 0.620 70 L N 1.973 123.314 121.223 0.197 0.000 2.354 70 L HA 0.317 4.650 4.340 -0.012 0.000 0.269 70 L C -0.744 176.185 176.870 0.098 0.000 1.005 70 L CA -1.287 53.644 54.840 0.152 0.000 0.819 70 L CB 1.865 44.023 42.059 0.165 0.000 1.311 70 L HN 0.082 nan 8.230 nan 0.000 0.423 71 D N -0.285 120.154 120.400 0.065 0.000 2.371 71 D HA -0.056 4.577 4.640 -0.012 0.000 0.242 71 D C 0.829 177.157 176.300 0.046 0.000 1.218 71 D CA -0.237 53.792 54.000 0.048 0.000 0.945 71 D CB 0.749 41.570 40.800 0.034 0.000 1.137 71 D HN 0.420 nan 8.370 nan 0.000 0.464 72 E N -0.232 119.991 120.200 0.038 0.000 2.110 72 E HA -0.207 4.135 4.350 -0.012 0.000 0.193 72 E C 1.132 177.750 176.600 0.031 0.000 0.988 72 E CA 1.710 58.131 56.400 0.035 0.000 0.804 72 E CB -0.589 29.128 29.700 0.028 0.000 0.745 72 E HN 0.527 nan 8.360 nan 0.000 0.458 73 D N 0.444 120.859 120.400 0.026 0.000 2.117 73 D HA -0.088 4.544 4.640 -0.012 0.000 0.198 73 D C 1.749 178.062 176.300 0.021 0.000 0.982 73 D CA 1.522 55.534 54.000 0.021 0.000 0.828 73 D CB -0.514 40.296 40.800 0.016 0.000 0.967 73 D HN 0.375 nan 8.370 nan 0.000 0.464 74 D N 0.082 120.495 120.400 0.021 0.000 2.117 74 D HA -0.079 4.554 4.640 -0.012 0.000 0.198 74 D C 2.178 178.488 176.300 0.017 0.000 0.982 74 D CA 0.328 54.336 54.000 0.013 0.000 0.828 74 D CB -0.073 40.734 40.800 0.012 0.000 0.967 74 D HN 0.184 nan 8.370 nan 0.000 0.464 75 I N 0.986 121.575 120.570 0.032 0.000 2.226 75 I HA -0.196 3.966 4.170 -0.012 0.000 0.245 75 I C 2.409 178.552 176.117 0.044 0.000 1.100 75 I CA 0.881 62.205 61.300 0.041 0.000 1.374 75 I CB -0.947 37.090 38.000 0.062 0.000 1.057 75 I HN 0.039 nan 8.210 nan 0.000 0.413 76 E N 1.006 121.230 120.200 0.039 0.000 2.051 76 E HA -0.171 4.171 4.350 -0.012 0.000 0.192 76 E C 2.359 178.987 176.600 0.047 0.000 0.991 76 E CA 1.300 57.722 56.400 0.038 0.000 0.799 76 E CB -0.273 29.444 29.700 0.028 0.000 0.748 76 E HN 0.597 nan 8.360 nan 0.000 0.449 77 A N 0.089 122.934 122.820 0.041 0.000 1.873 77 A HA -0.047 4.266 4.320 -0.012 0.000 0.215 77 A C 2.570 180.206 177.584 0.087 0.000 1.186 77 A CA 1.625 53.691 52.037 0.049 0.000 0.616 77 A CB -1.048 17.966 19.000 0.023 0.000 0.823 77 A HN 0.434 nan 8.150 nan 0.000 0.442 78 V N -0.103 119.860 119.914 0.081 0.000 2.515 78 V HA -0.162 3.951 4.120 -0.012 0.000 0.250 78 V C 2.574 178.784 176.094 0.193 0.000 1.058 78 V CA 2.584 64.974 62.300 0.149 0.000 1.064 78 V CB -0.399 31.476 31.823 0.085 0.000 0.675 78 V HN 0.564 nan 8.190 nan 0.000 0.461 79 S N 0.587 116.363 115.700 0.127 0.000 2.355 79 S HA -0.183 4.279 4.470 -0.012 0.000 0.222 79 S C 1.687 176.372 174.600 0.142 0.000 1.031 79 S CA 1.972 60.248 58.200 0.127 0.000 0.993 79 S CB -0.530 62.723 63.200 0.088 0.000 0.859 79 S HN 0.733 nan 8.310 nan 0.000 0.453 80 N N 0.132 118.904 118.700 0.121 0.000 2.223 80 N HA -0.089 4.644 4.740 -0.012 0.000 0.185 80 N C 1.521 177.113 175.510 0.137 0.000 1.016 80 N CA 1.007 54.133 53.050 0.127 0.000 0.863 80 N CB -0.265 38.275 38.487 0.088 0.000 0.983 80 N HN 0.467 nan 8.380 nan 0.000 0.429 81 Y N 0.980 121.281 120.300 0.001 0.000 2.114 81 Y HA -0.170 4.367 4.550 -0.022 0.000 0.284 81 Y C 2.015 177.828 175.900 -0.145 0.000 1.143 81 Y CA 1.205 59.249 58.100 -0.095 0.000 1.135 81 Y CB -0.515 37.893 38.460 -0.088 0.000 0.980 81 Y HN -0.161 nan 8.280 nan 0.000 0.499 82 V N -0.156 119.732 119.914 -0.043 0.000 2.295 82 V HA -0.314 3.799 4.120 -0.012 0.000 0.246 82 V C 2.101 178.150 176.094 -0.074 0.000 1.049 82 V CA 2.225 64.493 62.300 -0.054 0.000 1.024 82 V CB -1.181 30.764 31.823 0.204 0.000 0.648 82 V HN 0.596 nan 8.190 nan 0.000 0.447 83 Y N 1.456 121.706 120.300 -0.084 0.000 2.128 83 Y HA -0.302 4.239 4.550 -0.016 0.000 0.284 83 Y C 2.341 178.143 175.900 -0.162 0.000 1.154 83 Y CA 2.240 60.294 58.100 -0.077 0.000 1.149 83 Y CB -0.525 37.913 38.460 -0.037 0.000 0.976 83 Y HN 0.427 nan 8.280 nan 0.000 0.505 84 D N -1.004 119.253 120.400 -0.239 0.000 2.117 84 D HA -0.198 4.435 4.640 -0.012 0.000 0.197 84 D C 2.041 178.017 176.300 -0.540 0.000 0.987 84 D CA 1.555 55.340 54.000 -0.357 0.000 0.829 84 D CB -0.054 40.608 40.800 -0.230 0.000 0.961 84 D HN 0.352 nan 8.370 nan 0.000 0.460 85 Q N 0.046 119.376 119.800 -0.784 0.000 2.061 85 Q HA -0.149 4.183 4.340 -0.012 0.000 0.204 85 Q C 2.253 177.781 176.000 -0.786 0.000 0.984 85 Q CA 1.510 56.626 55.803 -1.145 0.000 0.846 85 Q CB -0.563 26.794 28.738 -2.303 0.000 0.902 85 Q HN 0.407 nan 8.270 nan 0.000 0.421 86 A N 0.398 122.952 122.820 -0.443 0.000 1.855 86 A HA -0.104 4.209 4.320 -0.012 0.000 0.215 86 A C 2.323 179.767 177.584 -0.233 0.000 1.191 86 A CA 1.482 53.441 52.037 -0.132 0.000 0.613 86 A CB -0.952 18.054 19.000 0.010 0.000 0.829 86 A HN 0.222 nan 8.150 nan 0.000 0.442 87 V N 0.773 120.429 119.914 -0.430 0.000 2.515 87 V HA -0.221 3.891 4.120 -0.012 0.000 0.250 87 V C 1.490 177.418 176.094 -0.277 0.000 1.058 87 V CA 2.476 64.529 62.300 -0.412 0.000 1.064 87 V CB -0.834 30.538 31.823 -0.751 0.000 0.675 87 V HN 0.717 nan 8.190 nan 0.000 0.461 88 N N -0.525 117.999 118.700 -0.294 0.000 2.280 88 N HA 0.113 4.846 4.740 -0.012 0.000 0.192 88 N C 0.356 175.755 175.510 -0.185 0.000 1.109 88 N CA 0.577 53.496 53.050 -0.219 0.000 0.855 88 N CB 0.462 38.816 38.487 -0.222 0.000 0.974 88 N HN 0.302 nan 8.380 nan 0.000 0.482 89 S N 0.179 115.771 115.700 -0.181 0.000 3.711 89 S HA -0.169 4.294 4.470 -0.012 0.000 0.374 89 S C 0.754 175.274 174.600 -0.133 0.000 0.969 89 S CA 0.614 58.750 58.200 -0.106 0.000 1.198 89 S CB -1.179 61.988 63.200 -0.055 0.000 0.903 89 S HN 0.494 nan 8.310 nan 0.000 0.493 90 K N -1.108 119.126 120.400 -0.276 0.000 2.353 90 K HA 0.100 4.413 4.320 -0.012 0.000 0.195 90 K C 0.786 177.241 176.600 -0.242 0.000 1.031 90 K CA -0.060 56.052 56.287 -0.292 0.000 1.079 90 K CB 0.318 32.572 32.500 -0.410 0.000 0.857 90 K HN 0.501 nan 8.250 nan 0.000 0.535 91 W N 0.000 121.220 121.300 -0.133 0.000 2.388 91 W HA 0.000 4.662 4.660 0.004 0.000 0.303 91 W CA 0.000 57.280 57.345 -0.109 0.000 1.226 91 W CB 0.000 29.402 29.460 -0.097 0.000 1.126 91 W HN 0.000 nan 8.180 nan 0.000 0.535