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 1g9o_1_A DATA FIRST_RESID 9 DATA SEQUENCE RMLPRLCCLE KGPNGYGFHL HGEKGKLGQY IRLVEPGSPA EKAGLLAGDR DATA SEQUENCE LVEVNGENVE KETHQQVVSR IRAALNAVRL LVVDPETDEQ L 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.302 176.300 0.004 0.000 0.893 9 R CA 0.000 56.104 56.100 0.007 0.000 0.921 9 R CB 0.000 nan 30.300 nan 0.000 0.687 10 M N 0.968 120.570 119.600 0.004 0.000 2.619 10 M HA 0.667 5.149 4.480 0.003 0.000 0.297 10 M C -0.581 175.717 176.300 -0.003 0.000 1.229 10 M CA -0.933 54.367 55.300 0.000 0.000 0.860 10 M CB 2.341 34.941 32.600 0.000 0.000 1.741 10 M HN 0.503 nan 8.290 nan 0.000 0.462 11 L N 1.775 122.995 121.223 -0.006 0.000 2.467 11 L HA 0.254 4.596 4.340 0.003 0.000 0.270 11 L C -2.046 174.815 176.870 -0.015 0.000 1.205 11 L CA -1.648 53.186 54.840 -0.010 0.000 0.828 11 L CB -0.299 41.753 42.059 -0.011 0.000 1.101 11 L HN 0.321 nan 8.230 nan 0.000 0.479 12 P HA 0.209 nan 4.420 nan 0.000 0.269 12 P C -1.051 176.231 177.300 -0.030 0.000 1.215 12 P CA -0.294 62.789 63.100 -0.028 0.000 0.780 12 P CB 0.577 32.259 31.700 -0.031 0.000 0.898 13 R N 1.772 122.249 120.500 -0.039 0.000 2.628 13 R HA 0.571 4.912 4.340 0.003 0.000 0.288 13 R C -1.572 174.697 176.300 -0.053 0.000 0.980 13 R CA -0.950 55.126 56.100 -0.040 0.000 0.891 13 R CB 0.847 31.124 30.300 -0.038 0.000 1.188 13 R HN 0.296 nan 8.270 nan 0.000 0.450 14 L N 4.452 125.646 121.223 -0.049 0.000 2.275 14 L HA 0.455 4.796 4.340 0.003 0.000 0.288 14 L C -1.346 175.485 176.870 -0.064 0.000 1.046 14 L CA -0.121 54.684 54.840 -0.058 0.000 0.805 14 L CB 1.213 43.244 42.059 -0.046 0.000 1.193 14 L HN 0.700 nan 8.230 nan 0.000 0.426 15 C N 4.085 123.333 119.300 -0.087 0.000 2.319 15 C HA 0.486 4.947 4.460 0.003 0.000 0.323 15 C C -0.247 174.685 174.990 -0.097 0.000 1.277 15 C CA -0.990 57.971 59.018 -0.096 0.000 1.517 15 C CB 0.176 27.834 27.740 -0.137 0.000 2.206 15 C HN 0.841 nan 8.230 nan 0.000 0.486 16 C N 5.056 124.317 119.300 -0.066 0.000 2.239 16 C HA 0.558 5.020 4.460 0.003 0.000 0.323 16 C C -0.148 174.825 174.990 -0.029 0.000 1.205 16 C CA -0.562 58.426 59.018 -0.050 0.000 1.584 16 C CB -1.243 26.481 27.740 -0.027 0.000 2.201 16 C HN 0.690 nan 8.230 nan 0.000 0.475 17 L N 3.002 124.203 121.223 -0.037 0.000 2.307 17 L HA 0.480 4.821 4.340 0.003 0.000 0.282 17 L C 0.363 177.336 176.870 0.172 0.000 1.051 17 L CA 0.233 55.101 54.840 0.047 0.000 0.804 17 L CB 0.583 42.644 42.059 0.003 0.000 1.197 17 L HN 0.615 nan 8.230 nan 0.000 0.431 18 E N 3.411 123.722 120.200 0.185 0.000 2.109 18 E HA 0.175 4.526 4.350 0.003 0.000 0.278 18 E C -0.589 176.117 176.600 0.176 0.000 0.954 18 E CA -0.771 55.730 56.400 0.168 0.000 0.779 18 E CB 0.898 30.647 29.700 0.081 0.000 1.093 18 E HN 0.413 nan 8.360 nan 0.000 0.401 19 K N 2.812 123.281 120.400 0.114 0.000 2.489 19 K HA 0.126 4.447 4.320 0.003 0.000 0.278 19 K C 0.015 176.521 176.600 -0.157 0.000 1.000 19 K CA 0.235 56.347 56.287 -0.290 0.000 1.012 19 K CB 0.610 32.776 32.500 -0.557 0.000 0.903 19 K HN 0.620 nan 8.250 nan 0.000 0.485 20 G N 2.999 111.699 108.800 -0.166 0.000 2.753 20 G HA2 0.261 4.222 3.960 0.003 0.000 0.285 20 G HA3 0.261 4.222 3.960 0.003 0.000 0.285 20 G C -1.633 173.210 174.900 -0.095 0.000 1.344 20 G CA -1.004 44.045 45.100 -0.085 0.000 1.050 20 G HN 0.536 nan 8.290 nan 0.000 0.532 21 P HA -0.139 nan 4.420 nan 0.000 0.217 21 P C 0.596 177.861 177.300 -0.058 0.000 1.148 21 P CA 1.350 64.420 63.100 -0.050 0.000 0.834 21 P CB 0.192 31.875 31.700 -0.029 0.000 0.783 22 N N -1.243 117.420 118.700 -0.061 0.000 2.200 22 N HA 0.334 5.075 4.740 0.003 0.000 0.224 22 N C 0.674 176.127 175.510 -0.095 0.000 1.179 22 N CA 0.215 53.229 53.050 -0.061 0.000 0.877 22 N CB 1.218 39.687 38.487 -0.031 0.000 1.072 22 N HN 0.182 nan 8.380 nan 0.000 0.519 23 G N 0.537 109.243 108.800 -0.156 0.000 2.342 23 G HA2 -0.258 3.703 3.960 0.003 0.000 0.220 23 G HA3 -0.258 3.703 3.960 0.003 0.000 0.220 23 G C -0.571 174.171 174.900 -0.264 0.000 1.243 23 G CA -0.660 44.285 45.100 -0.259 0.000 1.083 23 G HN 0.105 nan 8.290 nan 0.000 0.500 24 Y N 1.248 121.545 120.300 -0.005 0.000 2.448 24 Y HA 0.373 4.924 4.550 0.002 0.000 0.289 24 Y C 2.479 178.458 175.900 0.131 0.000 1.114 24 Y CA 1.569 59.728 58.100 0.100 0.000 1.235 24 Y CB 0.129 38.731 38.460 0.237 0.000 1.045 24 Y HN 2.054 nan 8.280 nan 0.000 0.554 25 G N 0.473 109.346 108.800 0.122 0.000 2.171 25 G HA2 -0.262 3.700 3.960 0.003 0.000 0.238 25 G HA3 -0.262 3.700 3.960 0.003 0.000 0.238 25 G C -0.237 174.727 174.900 0.106 0.000 1.039 25 G CA 0.288 45.429 45.100 0.069 0.000 0.759 25 G HN 0.403 nan 8.290 nan 0.000 0.501 26 F N -1.505 118.329 119.950 -0.193 0.000 2.675 26 F HA 0.902 5.430 4.527 0.002 0.000 0.324 26 F C -0.288 175.204 175.800 -0.514 0.000 1.106 26 F CA -2.146 55.723 58.000 -0.218 0.000 0.970 26 F CB 1.109 40.074 39.000 -0.058 0.000 1.385 26 F HN 0.125 nan 8.300 nan 0.000 0.489 27 H N 1.197 120.340 119.070 0.122 0.000 2.717 27 H HA 0.656 5.214 4.556 0.002 0.000 0.366 27 H C -1.273 174.145 175.328 0.150 0.000 1.132 27 H CA -0.681 55.380 56.048 0.020 0.000 1.180 27 H CB 2.584 32.348 29.762 0.003 0.000 1.678 27 H HN 0.528 nan 8.280 nan 0.000 0.537 28 L N 2.321 123.701 121.223 0.262 0.000 2.333 28 L HA 0.514 4.856 4.340 0.003 0.000 0.269 28 L C -0.057 177.095 176.870 0.469 0.000 1.010 28 L CA -0.698 54.358 54.840 0.360 0.000 0.818 28 L CB 2.042 44.279 42.059 0.297 0.000 1.306 28 L HN 0.822 nan 8.230 nan 0.000 0.430 29 H N -0.591 118.657 119.070 0.296 0.000 3.003 29 H HA 0.601 5.159 4.556 0.003 0.000 0.327 29 H C -0.712 174.756 175.328 0.234 0.000 1.353 29 H CA -1.083 55.080 56.048 0.192 0.000 1.142 29 H CB 1.290 31.103 29.762 0.086 0.000 1.864 29 H HN 0.634 nan 8.280 nan 0.000 0.529 30 G N -0.126 108.701 108.800 0.046 0.000 2.557 30 G HA2 0.451 4.413 3.960 0.003 0.000 0.292 30 G HA3 0.451 4.413 3.960 0.003 0.000 0.292 30 G C -0.850 173.851 174.900 -0.332 0.000 1.237 30 G CA -0.651 44.451 45.100 0.004 0.000 0.978 30 G HN 0.701 nan 8.290 nan 0.000 0.498 31 E N -0.857 119.185 120.200 -0.265 0.000 2.343 31 E HA 0.231 4.583 4.350 0.003 0.000 0.270 31 E C -0.749 175.704 176.600 -0.245 0.000 0.895 31 E CA -0.882 55.250 56.400 -0.446 0.000 0.767 31 E CB 2.467 31.652 29.700 -0.859 0.000 1.248 31 E HN 0.427 nan 8.360 nan 0.000 0.440 32 K N 0.417 120.690 120.400 -0.212 0.000 2.453 32 K HA 0.063 4.384 4.320 0.003 0.000 0.280 32 K C 0.725 177.265 176.600 -0.100 0.000 1.045 32 K CA 1.326 57.538 56.287 -0.125 0.000 1.059 32 K CB -0.077 32.362 32.500 -0.102 0.000 0.901 32 K HN 0.756 nan 8.250 nan 0.000 0.475 33 G N 3.214 111.978 108.800 -0.060 0.000 2.184 33 G HA2 -0.294 3.668 3.960 0.003 0.000 0.264 33 G HA3 -0.294 3.668 3.960 0.003 0.000 0.264 33 G C -0.369 174.521 174.900 -0.017 0.000 0.975 33 G CA 0.614 45.692 45.100 -0.036 0.000 0.642 33 G HN 0.595 nan 8.290 nan 0.000 0.536 34 K N -0.770 119.620 120.400 -0.017 0.000 2.281 34 K HA 0.739 5.060 4.320 0.003 0.000 0.242 34 K C 1.172 177.820 176.600 0.081 0.000 0.971 34 K CA -0.962 55.354 56.287 0.049 0.000 0.834 34 K CB 1.699 34.251 32.500 0.087 0.000 1.181 34 K HN 0.000 nan 8.250 nan 0.000 0.435 35 L N 0.595 121.879 121.223 0.102 0.000 2.202 35 L HA 0.085 4.426 4.340 0.003 0.000 0.205 35 L C 1.330 178.262 176.870 0.104 0.000 1.083 35 L CA 0.607 55.496 54.840 0.083 0.000 0.790 35 L CB -0.147 41.945 42.059 0.055 0.000 0.942 35 L HN 0.783 nan 8.230 nan 0.000 0.452 36 G N -1.031 107.852 108.800 0.138 0.000 2.531 36 G HA2 0.337 4.298 3.960 0.003 0.000 0.281 36 G HA3 0.337 4.298 3.960 0.003 0.000 0.281 36 G C -0.605 174.385 174.900 0.151 0.000 1.382 36 G CA -0.394 44.752 45.100 0.077 0.000 1.045 36 G HN -0.081 nan 8.290 nan 0.000 0.533 37 Q N -0.812 118.997 119.800 0.014 0.000 2.245 37 Q HA 0.463 4.805 4.340 0.003 0.000 0.256 37 Q C -1.515 174.445 176.000 -0.067 0.000 0.942 37 Q CA -0.254 55.626 55.803 0.128 0.000 0.896 37 Q CB 1.986 30.801 28.738 0.129 0.000 1.272 37 Q HN 0.494 nan 8.270 nan 0.000 0.442 38 Y N 0.220 120.632 120.300 0.187 0.000 2.570 38 Y HA 0.379 4.931 4.550 0.002 0.000 0.345 38 Y C 0.232 176.305 175.900 0.289 0.000 1.014 38 Y CA -1.164 57.057 58.100 0.201 0.000 1.063 38 Y CB 1.196 39.761 38.460 0.176 0.000 1.272 38 Y HN 0.382 nan 8.280 nan 0.000 0.477 39 I N 2.871 123.640 120.570 0.331 0.000 2.436 39 I HA 0.141 4.313 4.170 0.003 0.000 0.289 39 I C 1.386 177.627 176.117 0.207 0.000 1.083 39 I CA 0.306 61.764 61.300 0.263 0.000 1.372 39 I CB 0.855 38.941 38.000 0.144 0.000 1.408 39 I HN 0.779 nan 8.210 nan 0.000 0.516 40 R N 5.274 125.817 120.500 0.070 0.000 2.093 40 R HA 0.086 4.428 4.340 0.003 0.000 0.224 40 R C -0.256 176.027 176.300 -0.028 0.000 1.101 40 R CA 0.790 56.753 56.100 -0.229 0.000 0.979 40 R CB 0.437 30.388 30.300 -0.581 0.000 0.877 40 R HN 0.523 nan 8.270 nan 0.000 0.441 41 L N -0.323 120.968 121.223 0.112 0.000 2.591 41 L HA 0.340 4.682 4.340 0.003 0.000 0.257 41 L C -1.886 175.131 176.870 0.245 0.000 0.935 41 L CA -0.649 54.278 54.840 0.145 0.000 0.873 41 L CB 2.329 44.447 42.059 0.098 0.000 1.397 41 L HN -0.271 nan 8.230 nan 0.000 0.414 42 V N 3.708 123.727 119.914 0.174 0.000 2.384 42 V HA 0.466 4.588 4.120 0.003 0.000 0.287 42 V C -0.147 176.037 176.094 0.150 0.000 1.020 42 V CA -0.633 61.770 62.300 0.171 0.000 0.850 42 V CB 1.526 33.408 31.823 0.098 0.000 0.987 42 V HN 0.755 nan 8.190 nan 0.000 0.436 43 E N 5.996 126.294 120.200 0.164 0.000 2.316 43 E HA 0.225 4.576 4.350 0.003 0.000 0.275 43 E C -2.448 174.205 176.600 0.089 0.000 1.029 43 E CA -1.649 54.828 56.400 0.129 0.000 0.871 43 E CB 0.784 30.564 29.700 0.135 0.000 1.022 43 E HN 0.433 nan 8.360 nan 0.000 0.418 44 P HA -0.054 nan 4.420 nan 0.000 0.265 44 P C 0.671 177.998 177.300 0.046 0.000 1.193 44 P CA 0.864 63.993 63.100 0.049 0.000 0.765 44 P CB 0.496 32.219 31.700 0.039 0.000 0.823 45 G N 1.702 110.525 108.800 0.040 0.000 2.184 45 G HA2 -0.259 3.702 3.960 0.003 0.000 0.264 45 G HA3 -0.259 3.702 3.960 0.003 0.000 0.264 45 G C 0.439 175.364 174.900 0.042 0.000 0.975 45 G CA 0.409 45.530 45.100 0.035 0.000 0.642 45 G HN 0.790 nan 8.290 nan 0.000 0.536 46 S N 0.005 115.740 115.700 0.057 0.000 2.614 46 S HA 0.601 5.072 4.470 0.003 0.000 0.265 46 S C -0.831 173.819 174.600 0.083 0.000 1.303 46 S CA -0.517 57.728 58.200 0.075 0.000 1.000 46 S CB 2.045 65.308 63.200 0.107 0.000 0.935 46 S HN -0.024 nan 8.310 nan 0.000 0.551 47 P HA -0.003 nan 4.420 nan 0.000 0.218 47 P C 1.522 178.889 177.300 0.112 0.000 1.149 47 P CA 1.719 64.894 63.100 0.124 0.000 0.817 47 P CB -0.233 31.586 31.700 0.198 0.000 0.785 48 A N 0.001 122.905 122.820 0.140 0.000 1.902 48 A HA -0.252 4.069 4.320 0.003 0.000 0.217 48 A C 2.339 179.924 177.584 0.003 0.000 1.181 48 A CA 1.781 53.842 52.037 0.040 0.000 0.623 48 A CB -1.272 17.785 19.000 0.095 0.000 0.818 48 A HN 0.197 nan 8.150 nan 0.000 0.443 49 E N -0.312 119.912 120.200 0.039 0.000 2.072 49 E HA -0.215 4.136 4.350 0.003 0.000 0.191 49 E C 1.622 178.230 176.600 0.013 0.000 0.985 49 E CA 1.173 57.587 56.400 0.023 0.000 0.801 49 E CB -0.046 29.675 29.700 0.037 0.000 0.750 49 E HN 0.314 nan 8.360 nan 0.000 0.452 50 K N 0.095 120.509 120.400 0.022 0.000 2.209 50 K HA -0.085 4.236 4.320 0.003 0.000 0.204 50 K C 1.701 178.303 176.600 0.004 0.000 1.048 50 K CA 1.063 57.360 56.287 0.016 0.000 0.940 50 K CB -0.202 32.314 32.500 0.026 0.000 0.729 50 K HN 0.175 nan 8.250 nan 0.000 0.451 51 A N -0.064 122.753 122.820 -0.006 0.000 2.251 51 A HA 0.324 4.646 4.320 0.003 0.000 0.209 51 A C 1.260 178.818 177.584 -0.044 0.000 1.187 51 A CA 0.841 52.862 52.037 -0.027 0.000 0.823 51 A CB -0.122 18.852 19.000 -0.044 0.000 0.846 51 A HN 0.341 nan 8.150 nan 0.000 0.486 52 G N -1.433 107.345 108.800 -0.036 0.000 2.132 52 G HA2 -0.169 3.793 3.960 0.003 0.000 0.234 52 G HA3 -0.169 3.793 3.960 0.003 0.000 0.234 52 G C 0.013 174.879 174.900 -0.057 0.000 0.989 52 G CA 0.195 45.273 45.100 -0.038 0.000 0.676 52 G HN 0.631 nan 8.290 nan 0.000 0.522 53 L N 0.469 121.640 121.223 -0.086 0.000 2.439 53 L HA 0.739 5.080 4.340 0.003 0.000 0.269 53 L C 0.430 177.264 176.870 -0.060 0.000 1.179 53 L CA 0.027 54.795 54.840 -0.119 0.000 0.828 53 L CB 0.738 42.658 42.059 -0.233 0.000 1.106 53 L HN 0.206 nan 8.230 nan 0.000 0.467 54 L N 3.811 125.008 121.223 -0.043 0.000 2.370 54 L HA 0.656 4.997 4.340 0.003 0.000 0.266 54 L C -0.081 176.805 176.870 0.027 0.000 1.002 54 L CA -1.116 53.724 54.840 -0.001 0.000 0.818 54 L CB 1.753 43.815 42.059 0.006 0.000 1.325 54 L HN 0.730 nan 8.230 nan 0.000 0.418 55 A N 0.916 123.766 122.820 0.050 0.000 2.498 55 A HA 0.471 4.792 4.320 0.003 0.000 0.239 55 A C 1.148 178.788 177.584 0.094 0.000 1.068 55 A CA 0.908 52.992 52.037 0.079 0.000 0.766 55 A CB -0.074 18.966 19.000 0.068 0.000 1.003 55 A HN 1.217 nan 8.150 nan 0.000 0.497 56 G N 1.628 110.517 108.800 0.148 0.000 2.213 56 G HA2 -0.192 3.770 3.960 0.003 0.000 0.236 56 G HA3 -0.192 3.770 3.960 0.003 0.000 0.236 56 G C 0.004 175.035 174.900 0.219 0.000 0.991 56 G CA 0.264 45.474 45.100 0.183 0.000 0.629 56 G HN 0.838 nan 8.290 nan 0.000 0.517 57 D N 0.640 121.121 120.400 0.135 0.000 2.455 57 D HA 0.361 5.003 4.640 0.003 0.000 0.241 57 D C 0.851 177.175 176.300 0.039 0.000 1.138 57 D CA 0.193 54.233 54.000 0.065 0.000 0.877 57 D CB 0.659 41.450 40.800 -0.016 0.000 1.187 57 D HN 0.522 nan 8.370 nan 0.000 0.451 58 R N 2.419 122.870 120.500 -0.082 0.000 2.312 58 R HA 0.311 4.652 4.340 0.003 0.000 0.311 58 R C -0.868 175.256 176.300 -0.293 0.000 1.004 58 R CA -0.769 55.070 56.100 -0.435 0.000 0.902 58 R CB 0.433 30.493 30.300 -0.400 0.000 1.073 58 R HN 0.200 nan 8.270 nan 0.000 0.457 59 L N 5.182 126.217 121.223 -0.314 0.000 2.281 59 L HA 0.137 4.478 4.340 0.003 0.000 0.285 59 L C 0.707 177.481 176.870 -0.161 0.000 1.074 59 L CA 0.305 55.036 54.840 -0.181 0.000 0.817 59 L CB 1.794 43.783 42.059 -0.116 0.000 1.168 59 L HN 0.617 nan 8.230 nan 0.000 0.434 60 V N 1.769 121.612 119.914 -0.118 0.000 2.690 60 V HA 0.207 4.328 4.120 0.003 0.000 0.240 60 V C 0.525 176.579 176.094 -0.067 0.000 1.078 60 V CA 0.550 62.797 62.300 -0.088 0.000 1.102 60 V CB -0.008 31.772 31.823 -0.072 0.000 0.800 60 V HN 0.734 nan 8.190 nan 0.000 0.479 61 E N -0.794 119.365 120.200 -0.067 0.000 2.367 61 E HA 0.615 4.966 4.350 0.003 0.000 0.273 61 E C -1.784 174.779 176.600 -0.060 0.000 0.903 61 E CA -0.465 55.902 56.400 -0.055 0.000 0.764 61 E CB 3.268 32.940 29.700 -0.047 0.000 1.252 61 E HN -0.023 nan 8.360 nan 0.000 0.446 62 V N 2.421 122.305 119.914 -0.050 0.000 2.443 62 V HA 0.212 4.333 4.120 0.003 0.000 0.293 62 V C -0.081 175.988 176.094 -0.043 0.000 1.021 62 V CA -0.696 61.573 62.300 -0.052 0.000 0.848 62 V CB 0.988 32.788 31.823 -0.040 0.000 0.998 62 V HN 0.851 nan 8.190 nan 0.000 0.424 63 N N 4.056 122.727 118.700 -0.048 0.000 2.714 63 N HA -0.244 4.498 4.740 0.003 0.000 0.252 63 N C 1.139 176.633 175.510 -0.027 0.000 1.014 63 N CA 0.591 53.620 53.050 -0.035 0.000 0.735 63 N CB -0.631 37.841 38.487 -0.024 0.000 0.924 63 N HN 1.391 nan 8.380 nan 0.000 0.540 64 G N -1.167 107.614 108.800 -0.032 0.000 2.184 64 G HA2 -0.318 3.644 3.960 0.003 0.000 0.264 64 G HA3 -0.318 3.644 3.960 0.003 0.000 0.264 64 G C -0.248 174.638 174.900 -0.023 0.000 0.975 64 G CA 0.521 45.605 45.100 -0.026 0.000 0.642 64 G HN 0.450 nan 8.290 nan 0.000 0.536 65 E N 0.406 120.591 120.200 -0.024 0.000 2.175 65 E HA 0.331 4.683 4.350 0.003 0.000 0.278 65 E C 0.038 176.623 176.600 -0.025 0.000 0.969 65 E CA -0.889 55.498 56.400 -0.021 0.000 0.796 65 E CB 1.156 30.846 29.700 -0.018 0.000 1.104 65 E HN 0.392 nan 8.360 nan 0.000 0.395 66 N N 1.260 119.946 118.700 -0.022 0.000 2.468 66 N HA 0.018 4.759 4.740 0.003 0.000 0.265 66 N C 0.493 175.988 175.510 -0.024 0.000 1.199 66 N CA 0.006 53.041 53.050 -0.025 0.000 0.928 66 N CB 0.540 39.014 38.487 -0.020 0.000 1.059 66 N HN 0.265 nan 8.380 nan 0.000 0.467 67 V N -0.025 119.870 119.914 -0.031 0.000 3.159 67 V HA 0.268 4.390 4.120 0.003 0.000 0.333 67 V C 0.969 177.045 176.094 -0.029 0.000 1.424 67 V CA -0.155 62.128 62.300 -0.027 0.000 1.125 67 V CB -0.129 31.676 31.823 -0.031 0.000 1.075 67 V HN 0.650 nan 8.190 nan 0.000 0.482 68 E N 1.494 121.674 120.200 -0.032 0.000 2.204 68 E HA -0.112 4.239 4.350 0.003 0.000 0.195 68 E C 1.328 177.924 176.600 -0.007 0.000 0.990 68 E CA 1.287 57.669 56.400 -0.031 0.000 0.821 68 E CB 0.032 29.715 29.700 -0.028 0.000 0.750 68 E HN 0.659 nan 8.360 nan 0.000 0.477 69 K N 0.327 120.727 120.400 -0.000 0.000 2.413 69 K HA 0.163 4.485 4.320 0.003 0.000 0.204 69 K C -0.026 176.584 176.600 0.016 0.000 1.041 69 K CA -0.058 56.236 56.287 0.012 0.000 1.082 69 K CB 0.800 33.306 32.500 0.009 0.000 0.871 69 K HN 0.064 nan 8.250 nan 0.000 0.535 70 E N 1.746 121.954 120.200 0.012 0.000 2.345 70 E HA 0.055 4.406 4.350 0.003 0.000 0.259 70 E C 0.196 176.816 176.600 0.035 0.000 1.117 70 E CA -0.188 56.222 56.400 0.017 0.000 0.913 70 E CB 0.987 30.689 29.700 0.005 0.000 1.057 70 E HN 0.084 nan 8.360 nan 0.000 0.432 71 T N -1.850 112.728 114.554 0.040 0.000 2.828 71 T HA -0.005 4.346 4.350 0.003 0.000 0.290 71 T C 1.071 175.824 174.700 0.088 0.000 1.019 71 T CA -0.270 61.872 62.100 0.071 0.000 1.031 71 T CB 0.921 69.829 68.868 0.067 0.000 1.001 71 T HN 0.617 nan 8.240 nan 0.000 0.531 72 H N 0.581 119.677 119.070 0.043 0.000 2.289 72 H HA -0.157 4.401 4.556 0.002 0.000 0.296 72 H C 2.301 177.652 175.328 0.039 0.000 1.091 72 H CA 2.639 58.719 56.048 0.053 0.000 1.274 72 H CB -0.243 29.556 29.762 0.061 0.000 1.364 72 H HN 0.701 nan 8.280 nan 0.000 0.490 73 Q N 0.362 120.187 119.800 0.043 0.000 2.124 73 Q HA -0.160 4.182 4.340 0.003 0.000 0.202 73 Q C 2.365 178.331 176.000 -0.057 0.000 0.977 73 Q CA 1.981 57.769 55.803 -0.025 0.000 0.850 73 Q CB -0.120 28.646 28.738 0.047 0.000 0.901 73 Q HN 0.703 nan 8.270 nan 0.000 0.429 74 Q N -1.118 118.667 119.800 -0.025 0.000 2.084 74 Q HA -0.113 4.229 4.340 0.003 0.000 0.202 74 Q C 2.078 178.052 176.000 -0.043 0.000 0.978 74 Q CA 1.714 57.503 55.803 -0.023 0.000 0.844 74 Q CB 0.027 28.762 28.738 -0.004 0.000 0.898 74 Q HN 0.273 nan 8.270 nan 0.000 0.426 75 V N -0.016 119.860 119.914 -0.062 0.000 2.358 75 V HA -0.204 3.918 4.120 0.003 0.000 0.246 75 V C 2.210 178.249 176.094 -0.091 0.000 1.047 75 V CA 1.260 63.522 62.300 -0.063 0.000 1.035 75 V CB -0.437 31.357 31.823 -0.048 0.000 0.658 75 V HN 0.177 nan 8.190 nan 0.000 0.452 76 V N 0.050 119.854 119.914 -0.183 0.000 2.332 76 V HA -0.264 3.857 4.120 0.003 0.000 0.248 76 V C 2.590 178.628 176.094 -0.093 0.000 1.055 76 V CA 2.457 64.645 62.300 -0.186 0.000 1.038 76 V CB -0.674 30.970 31.823 -0.298 0.000 0.651 76 V HN 0.561 nan 8.190 nan 0.000 0.450 77 S N -0.774 114.884 115.700 -0.070 0.000 2.399 77 S HA -0.163 4.309 4.470 0.003 0.000 0.231 77 S C 2.056 176.646 174.600 -0.016 0.000 1.022 77 S CA 1.235 59.416 58.200 -0.033 0.000 0.983 77 S CB -0.292 62.894 63.200 -0.023 0.000 0.803 77 S HN 0.539 nan 8.310 nan 0.000 0.480 78 R N 0.403 120.891 120.500 -0.020 0.000 2.120 78 R HA 0.051 4.392 4.340 0.003 0.000 0.234 78 R C 1.985 178.288 176.300 0.004 0.000 1.123 78 R CA 1.143 57.238 56.100 -0.009 0.000 0.975 78 R CB -0.348 29.943 30.300 -0.016 0.000 0.866 78 R HN 0.412 nan 8.270 nan 0.000 0.446 79 I N -0.265 120.307 120.570 0.003 0.000 2.333 79 I HA -0.169 4.003 4.170 0.003 0.000 0.246 79 I C 2.646 178.828 176.117 0.109 0.000 1.106 79 I CA 0.787 62.105 61.300 0.030 0.000 1.411 79 I CB -0.162 37.849 38.000 0.018 0.000 1.082 79 I HN 0.050 nan 8.210 nan 0.000 0.420 80 R N 1.395 121.928 120.500 0.055 0.000 2.120 80 R HA -0.125 4.217 4.340 0.003 0.000 0.234 80 R C 2.084 178.421 176.300 0.062 0.000 1.123 80 R CA 1.485 57.619 56.100 0.057 0.000 0.975 80 R CB -0.162 30.141 30.300 0.004 0.000 0.866 80 R HN 0.352 nan 8.270 nan 0.000 0.446 81 A N 0.037 122.885 122.820 0.047 0.000 2.235 81 A HA 0.262 4.583 4.320 0.003 0.000 0.208 81 A C 0.787 178.407 177.584 0.059 0.000 1.172 81 A CA 0.595 52.656 52.037 0.039 0.000 0.786 81 A CB -0.018 18.995 19.000 0.022 0.000 0.804 81 A HN 0.362 nan 8.150 nan 0.000 0.479 82 A N 0.358 123.240 122.820 0.104 0.000 2.506 82 A HA 0.567 4.889 4.320 0.003 0.000 0.320 82 A C 0.859 178.551 177.584 0.180 0.000 1.424 82 A CA -0.452 51.664 52.037 0.131 0.000 1.044 82 A CB -0.342 18.739 19.000 0.134 0.000 1.140 82 A HN 0.402 nan 8.150 nan 0.000 0.538 83 L N 1.088 122.367 121.223 0.094 0.000 2.395 83 L HA -0.079 4.263 4.340 0.003 0.000 0.218 83 L C 1.486 178.374 176.870 0.031 0.000 1.130 83 L CA 1.185 56.051 54.840 0.044 0.000 0.826 83 L CB -0.301 41.767 42.059 0.016 0.000 0.941 83 L HN 0.743 nan 8.230 nan 0.000 0.451 84 N N -0.936 117.814 118.700 0.084 0.000 2.529 84 N HA 0.304 5.045 4.740 0.003 0.000 0.231 84 N C 0.056 175.655 175.510 0.149 0.000 1.072 84 N CA 0.361 53.453 53.050 0.071 0.000 0.854 84 N CB 0.859 39.374 38.487 0.047 0.000 1.465 84 N HN 0.161 nan 8.380 nan 0.000 0.452 85 A N 0.223 123.164 122.820 0.202 0.000 2.594 85 A HA 0.711 5.033 4.320 0.003 0.000 0.295 85 A C -1.896 175.763 177.584 0.125 0.000 1.071 85 A CA -0.518 51.644 52.037 0.208 0.000 0.685 85 A CB 1.610 20.670 19.000 0.100 0.000 1.285 85 A HN -0.074 nan 8.150 nan 0.000 0.405 86 V N 1.776 121.678 119.914 -0.020 0.000 2.808 86 V HA 0.645 4.767 4.120 0.003 0.000 0.308 86 V C -1.012 174.993 176.094 -0.149 0.000 1.099 86 V CA -0.695 61.514 62.300 -0.152 0.000 0.920 86 V CB 1.980 33.567 31.823 -0.393 0.000 1.014 86 V HN 0.928 nan 8.190 nan 0.000 0.425 87 R N 6.593 127.030 120.500 -0.105 0.000 2.255 87 R HA 0.643 4.985 4.340 0.003 0.000 0.326 87 R C -1.270 174.963 176.300 -0.113 0.000 0.986 87 R CA -0.495 55.548 56.100 -0.095 0.000 0.847 87 R CB 1.352 31.616 30.300 -0.060 0.000 1.111 87 R HN 0.578 nan 8.270 nan 0.000 0.452 88 L N 4.615 125.755 121.223 -0.138 0.000 2.319 88 L HA 0.398 4.740 4.340 0.003 0.000 0.281 88 L C -0.701 176.097 176.870 -0.120 0.000 1.005 88 L CA -1.047 53.705 54.840 -0.146 0.000 0.828 88 L CB 1.514 43.438 42.059 -0.225 0.000 1.227 88 L HN 0.335 nan 8.230 nan 0.000 0.415 89 L N 5.993 127.158 121.223 -0.096 0.000 2.265 89 L HA 0.611 4.953 4.340 0.003 0.000 0.288 89 L C -0.186 176.629 176.870 -0.091 0.000 1.058 89 L CA -0.102 54.689 54.840 -0.081 0.000 0.809 89 L CB 1.365 43.386 42.059 -0.063 0.000 1.179 89 L HN 0.423 nan 8.230 nan 0.000 0.429 90 V N 3.150 123.011 119.914 -0.089 0.000 3.074 90 V HA 0.765 4.887 4.120 0.003 0.000 0.314 90 V C -0.871 175.183 176.094 -0.066 0.000 1.117 90 V CA -0.810 61.435 62.300 -0.092 0.000 1.014 90 V CB 2.045 33.806 31.823 -0.104 0.000 1.057 90 V HN 0.371 nan 8.190 nan 0.000 0.438 91 V N 2.161 122.039 119.914 -0.060 0.000 2.409 91 V HA 0.441 4.562 4.120 0.003 0.000 0.291 91 V C -0.413 175.677 176.094 -0.007 0.000 1.020 91 V CA -0.402 61.880 62.300 -0.029 0.000 0.848 91 V CB 1.206 33.016 31.823 -0.021 0.000 0.990 91 V HN 0.999 nan 8.190 nan 0.000 0.430 92 D N 6.332 126.732 120.400 0.000 0.000 2.362 92 D HA 0.217 4.859 4.640 0.003 0.000 0.242 92 D C -2.135 174.189 176.300 0.040 0.000 1.132 92 D CA -0.672 53.337 54.000 0.016 0.000 0.907 92 D CB 1.221 42.025 40.800 0.006 0.000 1.195 92 D HN 0.325 nan 8.370 nan 0.000 0.429 93 P HA 0.115 nan 4.420 nan 0.000 0.271 93 P C -0.419 176.906 177.300 0.042 0.000 1.216 93 P CA -0.073 63.066 63.100 0.066 0.000 0.776 93 P CB 1.272 33.015 31.700 0.071 0.000 0.881 94 E N 0.334 120.558 120.200 0.040 0.000 2.369 94 E HA 0.682 5.033 4.350 0.003 0.000 0.270 94 E C -0.615 175.999 176.600 0.023 0.000 0.909 94 E CA -0.516 55.900 56.400 0.027 0.000 0.775 94 E CB 2.436 32.151 29.700 0.024 0.000 1.270 94 E HN 0.461 nan 8.360 nan 0.000 0.445 95 T N -0.204 114.360 114.554 0.016 0.000 2.927 95 T HA 0.201 4.552 4.350 0.003 0.000 0.350 95 T C -1.346 173.360 174.700 0.009 0.000 1.746 95 T CA -0.473 61.634 62.100 0.012 0.000 1.081 95 T CB 0.913 69.788 68.868 0.012 0.000 1.551 95 T HN 0.223 nan 8.240 nan 0.000 0.489 96 D N 1.586 121.990 120.400 0.007 0.000 2.395 96 D HA 0.182 4.823 4.640 0.003 0.000 0.213 96 D C 0.132 176.435 176.300 0.004 0.000 1.110 96 D CA 0.047 54.050 54.000 0.005 0.000 0.835 96 D CB 0.726 41.529 40.800 0.004 0.000 0.965 96 D HN 0.578 nan 8.370 nan 0.000 0.505 97 E N 1.639 121.841 120.200 0.004 0.000 2.044 97 E HA 0.097 4.449 4.350 0.003 0.000 0.282 97 E C -0.517 176.085 176.600 0.005 0.000 1.031 97 E CA -0.295 56.107 56.400 0.004 0.000 0.824 97 E CB 0.600 30.301 29.700 0.002 0.000 1.076 97 E HN -0.042 nan 8.360 nan 0.000 0.395 98 Q N 5.810 125.613 119.800 0.004 0.000 2.347 98 Q HA 0.336 4.678 4.340 0.003 0.000 0.262 98 Q C -1.143 174.859 176.000 0.004 0.000 0.980 98 Q CA -0.520 55.285 55.803 0.005 0.000 0.867 98 Q CB 0.797 29.537 28.738 0.004 0.000 1.242 98 Q HN 0.614 nan 8.270 nan 0.000 0.453 99 L N 0.000 121.226 121.223 0.004 0.000 2.949 99 L HA 0.000 4.342 4.340 0.003 0.000 0.249 99 L CA 0.000 54.842 54.840 0.004 0.000 0.813 99 L CB 0.000 42.061 42.059 0.004 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502