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 2otl_1_X DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.716 176.600 0.193 0.000 1.382 7 E CA 0.000 56.538 56.400 0.230 0.000 0.976 7 E CB 0.000 29.791 29.700 0.152 0.000 0.812 8 R N 0.489 121.126 120.500 0.228 0.000 2.828 8 R HA 0.489 4.829 4.340 0.000 0.000 0.280 8 R C -1.980 174.426 176.300 0.176 0.000 1.020 8 R CA -0.920 55.277 56.100 0.162 0.000 0.855 8 R CB 0.720 31.085 30.300 0.109 0.000 1.278 8 R HN 0.169 nan 8.270 nan 0.000 0.495 9 V N 1.770 121.750 119.914 0.110 0.000 2.427 9 V HA 0.583 4.703 4.120 0.000 0.000 0.286 9 V C -0.491 175.653 176.094 0.083 0.000 1.034 9 V CA -0.449 61.904 62.300 0.089 0.000 0.893 9 V CB 1.616 33.469 31.823 0.050 0.000 0.982 9 V HN 0.523 nan 8.190 nan 0.000 0.452 10 V N 3.186 123.152 119.914 0.086 0.000 2.876 10 V HA 0.483 4.603 4.120 0.000 0.000 0.312 10 V C -0.098 175.989 176.094 -0.011 0.000 1.085 10 V CA -0.649 61.687 62.300 0.059 0.000 0.945 10 V CB 2.481 34.397 31.823 0.155 0.000 1.017 10 V HN 0.816 nan 8.190 nan 0.000 0.428 11 T N 5.623 120.150 114.554 -0.045 0.000 2.753 11 T HA 0.505 4.855 4.350 0.000 0.000 0.297 11 T C -0.167 174.431 174.700 -0.170 0.000 0.981 11 T CA -0.196 61.857 62.100 -0.078 0.000 0.956 11 T CB 0.184 69.025 68.868 -0.045 0.000 0.936 11 T HN 0.346 nan 8.240 nan 0.000 0.463 12 I N 6.778 127.208 120.570 -0.234 0.000 2.312 12 I HA 0.283 4.453 4.170 0.000 0.000 0.291 12 I C -2.111 173.903 176.117 -0.173 0.000 1.031 12 I CA -3.542 57.538 61.300 -0.368 0.000 1.293 12 I CB 0.498 38.286 38.000 -0.353 0.000 1.403 12 I HN 0.290 nan 8.210 nan 0.000 0.484 13 P HA 0.281 nan 4.420 nan 0.000 0.287 13 P C -0.226 177.057 177.300 -0.028 0.000 1.294 13 P CA -0.315 62.761 63.100 -0.040 0.000 0.776 13 P CB 1.284 32.986 31.700 0.003 0.000 0.889 14 L N 4.248 125.451 121.223 -0.033 0.000 3.034 14 L HA 0.288 4.628 4.340 0.000 0.000 0.245 14 L C 2.239 179.094 176.870 -0.024 0.000 1.295 14 L CA -0.304 54.517 54.840 -0.030 0.000 1.068 14 L CB -0.396 41.636 42.059 -0.046 0.000 1.426 14 L HN 0.336 nan 8.230 nan 0.000 0.531 15 R N -1.505 118.988 120.500 -0.012 0.000 2.115 15 R HA -0.089 4.251 4.340 0.000 0.000 0.226 15 R C 0.686 176.981 176.300 -0.009 0.000 1.100 15 R CA 1.176 57.270 56.100 -0.010 0.000 0.980 15 R CB -0.192 30.107 30.300 -0.002 0.000 0.875 15 R HN 0.151 nan 8.270 nan 0.000 0.445 16 D N 1.370 121.769 120.400 -0.002 0.000 2.378 16 D HA 0.001 4.641 4.640 0.000 0.000 0.222 16 D C 1.457 177.750 176.300 -0.012 0.000 0.980 16 D CA 1.088 55.088 54.000 -0.001 0.000 0.907 16 D CB 0.226 41.033 40.800 0.012 0.000 0.899 16 D HN 0.476 nan 8.370 nan 0.000 0.527 17 A N 0.312 123.117 122.820 -0.025 0.000 2.209 17 A HA -0.072 4.248 4.320 0.000 0.000 0.212 17 A C 1.943 179.502 177.584 -0.042 0.000 1.158 17 A CA 0.365 52.377 52.037 -0.042 0.000 0.742 17 A CB -0.204 18.758 19.000 -0.063 0.000 0.790 17 A HN 0.110 nan 8.150 nan 0.000 0.472 18 R N -0.591 119.892 120.500 -0.029 0.000 2.276 18 R HA 0.117 4.457 4.340 0.000 0.000 0.203 18 R C 2.013 178.304 176.300 -0.016 0.000 1.017 18 R CA 0.721 56.807 56.100 -0.023 0.000 1.010 18 R CB -0.174 30.116 30.300 -0.017 0.000 0.900 18 R HN 0.461 nan 8.270 nan 0.000 0.469 19 A N 1.091 123.903 122.820 -0.014 0.000 2.016 19 A HA -0.069 4.251 4.320 0.000 0.000 0.217 19 A C 0.854 178.431 177.584 -0.010 0.000 1.162 19 A CA 0.378 52.410 52.037 -0.008 0.000 0.662 19 A CB 0.062 19.058 19.000 -0.006 0.000 0.812 19 A HN 0.143 nan 8.150 nan 0.000 0.450 20 E N 1.074 121.261 120.200 -0.022 0.000 2.301 20 E HA 0.353 4.703 4.350 0.000 0.000 0.275 20 E C -2.552 174.030 176.600 -0.030 0.000 1.030 20 E CA -2.761 53.620 56.400 -0.032 0.000 0.852 20 E CB 0.649 30.317 29.700 -0.054 0.000 1.060 20 E HN 0.113 nan 8.360 nan 0.000 0.401 21 P HA -0.088 nan 4.420 nan 0.000 0.261 21 P C -0.063 177.245 177.300 0.012 0.000 1.173 21 P CA 0.119 63.242 63.100 0.038 0.000 0.760 21 P CB 0.565 32.337 31.700 0.119 0.000 0.783 22 N N 2.729 121.468 118.700 0.064 0.000 2.069 22 N HA -0.230 4.510 4.740 0.000 0.000 0.196 22 N C 1.605 177.135 175.510 0.033 0.000 1.024 22 N CA 1.738 54.810 53.050 0.036 0.000 0.869 22 N CB -1.109 37.406 38.487 0.046 0.000 1.035 22 N HN 0.682 nan 8.380 nan 0.000 0.434 23 H N 0.168 119.215 119.070 -0.039 0.000 2.567 23 H HA 0.104 4.660 4.556 0.000 0.000 0.276 23 H C 0.045 175.342 175.328 -0.051 0.000 1.016 23 H CA 0.741 56.767 56.048 -0.037 0.000 1.186 23 H CB -0.156 29.598 29.762 -0.013 0.000 1.351 23 H HN 0.253 nan 8.280 nan 0.000 0.605 24 K N 0.457 120.622 120.400 -0.391 0.000 2.619 24 K HA 0.260 4.580 4.320 0.000 0.000 0.201 24 K C 1.454 177.898 176.600 -0.259 0.000 1.090 24 K CA -0.314 55.757 56.287 -0.359 0.000 1.063 24 K CB 0.977 33.214 32.500 -0.437 0.000 0.810 24 K HN 0.024 nan 8.250 nan 0.000 0.506 25 R N 0.956 121.314 120.500 -0.236 0.000 2.081 25 R HA -0.105 4.235 4.340 0.000 0.000 0.235 25 R C 2.252 178.378 176.300 -0.291 0.000 1.131 25 R CA 1.720 57.693 56.100 -0.212 0.000 0.960 25 R CB -0.320 29.878 30.300 -0.171 0.000 0.856 25 R HN 0.227 nan 8.270 nan 0.000 0.436 26 A N 1.764 124.287 122.820 -0.495 0.000 1.892 26 A HA -0.250 4.070 4.320 0.000 0.000 0.218 26 A C 1.518 178.823 177.584 -0.464 0.000 1.188 26 A CA 2.212 53.786 52.037 -0.772 0.000 0.631 26 A CB -0.603 17.312 19.000 -1.809 0.000 0.822 26 A HN 0.268 nan 8.150 nan 0.000 0.447 27 D N -0.554 119.672 120.400 -0.290 0.000 2.092 27 D HA -0.157 4.483 4.640 0.000 0.000 0.193 27 D C 1.924 178.211 176.300 -0.022 0.000 0.994 27 D CA 1.736 55.740 54.000 0.007 0.000 0.828 27 D CB -0.202 40.621 40.800 0.040 0.000 0.963 27 D HN 0.381 nan 8.370 nan 0.000 0.450 28 K N 0.794 121.148 120.400 -0.075 0.000 2.097 28 K HA 0.037 4.357 4.320 0.000 0.000 0.206 28 K C 1.789 178.363 176.600 -0.043 0.000 1.049 28 K CA 1.236 57.493 56.287 -0.050 0.000 0.933 28 K CB -0.554 31.908 32.500 -0.063 0.000 0.717 28 K HN 0.091 nan 8.250 nan 0.000 0.442 29 A N 0.255 123.027 122.820 -0.080 0.000 1.877 29 A HA -0.171 4.149 4.320 0.000 0.000 0.216 29 A C 2.164 179.735 177.584 -0.021 0.000 1.186 29 A CA 1.984 53.981 52.037 -0.066 0.000 0.620 29 A CB -0.582 18.348 19.000 -0.116 0.000 0.822 29 A HN 0.375 nan 8.150 nan 0.000 0.443 30 M N -0.139 119.463 119.600 0.003 0.000 2.202 30 M HA -0.067 4.413 4.480 0.000 0.000 0.262 30 M C 1.747 178.077 176.300 0.050 0.000 1.063 30 M CA 1.350 56.688 55.300 0.063 0.000 1.097 30 M CB -0.631 32.062 32.600 0.155 0.000 1.382 30 M HN 0.470 nan 8.290 nan 0.000 0.413 31 I N -1.542 119.050 120.570 0.036 0.000 2.333 31 I HA -0.264 3.906 4.170 0.000 0.000 0.246 31 I C 2.008 178.149 176.117 0.039 0.000 1.106 31 I CA 0.771 62.092 61.300 0.034 0.000 1.411 31 I CB -0.443 37.572 38.000 0.025 0.000 1.082 31 I HN 0.211 nan 8.210 nan 0.000 0.420 32 L N 0.679 121.921 121.223 0.033 0.000 2.042 32 L HA -0.248 4.092 4.340 0.000 0.000 0.210 32 L C 2.572 179.492 176.870 0.083 0.000 1.076 32 L CA 1.598 56.469 54.840 0.052 0.000 0.749 32 L CB -0.511 41.566 42.059 0.031 0.000 0.893 32 L HN 0.243 nan 8.230 nan 0.000 0.432 33 I N -0.478 120.124 120.570 0.052 0.000 2.163 33 I HA -0.346 3.824 4.170 0.000 0.000 0.243 33 I C 2.885 179.060 176.117 0.097 0.000 1.085 33 I CA 1.394 62.726 61.300 0.053 0.000 1.347 33 I CB -0.375 37.637 38.000 0.019 0.000 1.044 33 I HN 0.278 nan 8.210 nan 0.000 0.408 34 R N 1.250 121.790 120.500 0.068 0.000 2.073 34 R HA -0.197 4.143 4.340 0.000 0.000 0.234 34 R C 2.121 178.469 176.300 0.081 0.000 1.134 34 R CA 1.772 57.906 56.100 0.056 0.000 0.952 34 R CB -0.154 30.166 30.300 0.034 0.000 0.850 34 R HN 0.408 nan 8.270 nan 0.000 0.433 35 E N -0.676 119.576 120.200 0.087 0.000 2.110 35 E HA -0.244 4.106 4.350 0.000 0.000 0.193 35 E C 1.985 178.657 176.600 0.121 0.000 0.988 35 E CA 1.047 57.495 56.400 0.080 0.000 0.804 35 E CB -0.293 29.446 29.700 0.064 0.000 0.745 35 E HN 0.497 nan 8.360 nan 0.000 0.458 36 H N 1.419 120.549 119.070 0.100 0.000 2.276 36 H HA -0.072 4.484 4.556 0.000 0.000 0.301 36 H C 2.219 177.719 175.328 0.287 0.000 1.073 36 H CA 1.331 57.501 56.048 0.204 0.000 1.311 36 H CB -0.145 29.727 29.762 0.183 0.000 1.379 36 H HN 0.109 nan 8.280 nan 0.000 0.494 37 L N 0.417 121.874 121.223 0.390 0.000 2.042 37 L HA -0.187 4.153 4.340 0.000 0.000 0.210 37 L C 3.157 180.188 176.870 0.268 0.000 1.076 37 L CA 1.149 56.188 54.840 0.332 0.000 0.749 37 L CB -0.643 41.443 42.059 0.044 0.000 0.893 37 L HN 0.291 nan 8.230 nan 0.000 0.432 38 A N 0.130 123.028 122.820 0.131 0.000 1.902 38 A HA -0.261 4.059 4.320 0.000 0.000 0.217 38 A C 2.426 180.046 177.584 0.059 0.000 1.181 38 A CA 2.089 54.173 52.037 0.079 0.000 0.623 38 A CB -0.455 18.565 19.000 0.034 0.000 0.818 38 A HN 0.373 nan 8.150 nan 0.000 0.443 39 K N -1.297 119.097 120.400 -0.010 0.000 2.025 39 K HA -0.185 4.135 4.320 0.000 0.000 0.207 39 K C 1.871 178.341 176.600 -0.217 0.000 1.049 39 K CA 1.499 57.690 56.287 -0.161 0.000 0.933 39 K CB -0.331 31.987 32.500 -0.304 0.000 0.714 39 K HN 0.633 nan 8.250 nan 0.000 0.438 40 H N -1.375 117.662 119.070 -0.056 0.000 2.529 40 H HA -0.032 4.524 4.556 0.000 0.000 0.277 40 H C 0.827 176.049 175.328 -0.177 0.000 0.999 40 H CA 0.899 56.874 56.048 -0.122 0.000 1.256 40 H CB 0.246 29.892 29.762 -0.192 0.000 1.402 40 H HN 0.212 nan 8.280 nan 0.000 0.566 41 F N 0.128 120.106 119.950 0.048 0.000 2.653 41 F HA 0.153 4.680 4.527 0.000 0.000 0.304 41 F C 0.968 176.767 175.800 -0.002 0.000 1.092 41 F CA -0.128 57.891 58.000 0.031 0.000 1.279 41 F CB 0.488 39.509 39.000 0.034 0.000 1.044 41 F HN -0.215 nan 8.300 nan 0.000 0.564 42 S N 0.149 115.906 115.700 0.095 0.000 3.581 42 S HA -0.128 4.342 4.470 0.000 0.000 0.354 42 S C 0.100 174.727 174.600 0.045 0.000 1.059 42 S CA 0.468 58.689 58.200 0.036 0.000 1.060 42 S CB -2.082 61.123 63.200 0.009 0.000 0.908 42 S HN 0.096 nan 8.310 nan 0.000 0.475 43 V N -0.208 119.743 119.914 0.062 0.000 3.204 43 V HA 0.570 4.690 4.120 0.000 0.000 0.316 43 V C 0.252 176.352 176.094 0.010 0.000 1.160 43 V CA -1.172 61.145 62.300 0.028 0.000 1.044 43 V CB 1.419 33.253 31.823 0.019 0.000 1.136 43 V HN 0.153 nan 8.190 nan 0.000 0.455 44 D N 0.186 120.582 120.400 -0.006 0.000 2.264 44 D HA 0.297 4.937 4.640 0.000 0.000 0.249 44 D C 1.020 177.313 176.300 -0.011 0.000 1.070 44 D CA -0.279 53.716 54.000 -0.009 0.000 0.912 44 D CB 1.377 42.169 40.800 -0.013 0.000 1.193 44 D HN 0.599 nan 8.370 nan 0.000 0.427 45 E N 0.554 120.750 120.200 -0.006 0.000 2.267 45 E HA -0.184 4.166 4.350 0.000 0.000 0.197 45 E C 0.374 176.967 176.600 -0.012 0.000 0.998 45 E CA 1.026 57.424 56.400 -0.004 0.000 0.830 45 E CB 0.071 29.773 29.700 0.004 0.000 0.751 45 E HN 0.463 nan 8.360 nan 0.000 0.491 46 D N 0.665 121.056 120.400 -0.015 0.000 2.277 46 D HA -0.051 4.589 4.640 0.000 0.000 0.208 46 D C 1.438 177.720 176.300 -0.030 0.000 0.962 46 D CA 0.986 54.975 54.000 -0.018 0.000 0.865 46 D CB 0.097 40.888 40.800 -0.015 0.000 0.939 46 D HN 0.167 nan 8.370 nan 0.000 0.510 47 A N 0.347 123.143 122.820 -0.039 0.000 2.307 47 A HA 0.235 4.555 4.320 0.000 0.000 0.218 47 A C 0.451 177.984 177.584 -0.085 0.000 1.228 47 A CA -0.179 51.821 52.037 -0.062 0.000 0.857 47 A CB 0.233 19.194 19.000 -0.066 0.000 0.897 47 A HN 0.058 nan 8.150 nan 0.000 0.495 48 V N 1.428 121.301 119.914 -0.067 0.000 2.348 48 V HA 0.279 4.399 4.120 0.000 0.000 0.270 48 V C 0.432 176.483 176.094 -0.071 0.000 1.037 48 V CA -0.508 61.741 62.300 -0.084 0.000 0.872 48 V CB 0.821 32.608 31.823 -0.060 0.000 1.002 48 V HN 0.501 nan 8.190 nan 0.000 0.464 49 R N 5.425 125.872 120.500 -0.087 0.000 2.294 49 R HA 0.589 4.929 4.340 0.000 0.000 0.319 49 R C -1.285 174.984 176.300 -0.051 0.000 0.984 49 R CA -0.646 55.419 56.100 -0.058 0.000 0.861 49 R CB 0.946 31.215 30.300 -0.053 0.000 1.104 49 R HN 0.677 nan 8.270 nan 0.000 0.451 50 L N 4.234 125.439 121.223 -0.030 0.000 2.294 50 L HA 0.246 4.586 4.340 0.000 0.000 0.283 50 L C -0.241 176.623 176.870 -0.010 0.000 1.015 50 L CA -0.913 53.915 54.840 -0.020 0.000 0.831 50 L CB 1.508 43.564 42.059 -0.005 0.000 1.217 50 L HN 0.662 nan 8.230 nan 0.000 0.420 51 D N 5.254 125.649 120.400 -0.009 0.000 2.458 51 D HA 0.037 4.677 4.640 0.000 0.000 0.243 51 D C -1.516 174.785 176.300 0.001 0.000 1.146 51 D CA -0.945 53.054 54.000 -0.002 0.000 0.877 51 D CB 1.275 42.076 40.800 0.002 0.000 1.176 51 D HN 0.240 nan 8.370 nan 0.000 0.461 52 P HA -0.240 nan 4.420 nan 0.000 0.220 52 P C 1.091 178.396 177.300 0.007 0.000 1.142 52 P CA 1.431 64.527 63.100 -0.006 0.000 0.801 52 P CB -0.029 31.660 31.700 -0.017 0.000 0.764 53 S N -1.427 114.279 115.700 0.010 0.000 2.382 53 S HA -0.163 4.307 4.470 0.000 0.000 0.228 53 S C 1.897 176.515 174.600 0.030 0.000 1.027 53 S CA 1.084 59.294 58.200 0.017 0.000 0.991 53 S CB -1.474 61.734 63.200 0.013 0.000 0.823 53 S HN 0.122 nan 8.310 nan 0.000 0.469 54 I N 2.331 122.919 120.570 0.030 0.000 2.252 54 I HA -0.147 4.023 4.170 0.000 0.000 0.245 54 I C 2.808 178.975 176.117 0.083 0.000 1.102 54 I CA 1.480 62.804 61.300 0.041 0.000 1.385 54 I CB -0.599 37.418 38.000 0.028 0.000 1.064 54 I HN 0.352 nan 8.210 nan 0.000 0.414 55 N N 1.280 120.034 118.700 0.090 0.000 2.069 55 N HA -0.237 4.503 4.740 0.000 0.000 0.191 55 N C 1.719 177.364 175.510 0.224 0.000 1.031 55 N CA 1.753 54.899 53.050 0.161 0.000 0.852 55 N CB -0.042 38.471 38.487 0.044 0.000 1.018 55 N HN 0.323 nan 8.380 nan 0.000 0.423 56 E N -0.498 119.770 120.200 0.113 0.000 2.150 56 E HA -0.072 4.278 4.350 0.000 0.000 0.193 56 E C 1.936 178.616 176.600 0.134 0.000 0.985 56 E CA 0.893 57.363 56.400 0.116 0.000 0.814 56 E CB -0.167 29.564 29.700 0.052 0.000 0.752 56 E HN 0.503 nan 8.360 nan 0.000 0.466 57 A N 1.665 124.545 122.820 0.099 0.000 1.858 57 A HA -0.135 4.185 4.320 0.000 0.000 0.216 57 A C 2.433 180.059 177.584 0.071 0.000 1.190 57 A CA 1.768 53.846 52.037 0.067 0.000 0.617 57 A CB -0.810 18.214 19.000 0.040 0.000 0.827 57 A HN 0.296 nan 8.150 nan 0.000 0.443 58 A N -1.896 120.976 122.820 0.087 0.000 1.933 58 A HA -0.138 4.182 4.320 0.000 0.000 0.218 58 A C 1.778 179.332 177.584 -0.050 0.000 1.175 58 A CA 1.396 53.437 52.037 0.007 0.000 0.628 58 A CB -0.780 18.218 19.000 -0.003 0.000 0.814 58 A HN 0.742 nan 8.150 nan 0.000 0.444 59 W N -0.605 120.689 121.300 -0.010 0.000 3.256 59 W HA 0.422 5.082 4.660 -0.000 0.000 0.269 59 W C 2.268 178.784 176.519 -0.005 0.000 1.310 59 W CA -0.001 57.339 57.345 -0.007 0.000 1.673 59 W CB -0.164 29.292 29.460 -0.007 0.000 1.115 59 W HN 0.395 nan 8.180 nan 0.000 0.686 60 A N 1.187 124.102 122.820 0.157 0.000 1.903 60 A HA -0.241 4.079 4.320 0.000 0.000 0.219 60 A C 1.870 179.496 177.584 0.070 0.000 1.191 60 A CA 1.638 53.734 52.037 0.097 0.000 0.638 60 A CB -0.489 18.546 19.000 0.058 0.000 0.823 60 A HN 0.365 nan 8.150 nan 0.000 0.451 61 R N -1.007 119.516 120.500 0.037 0.000 2.515 61 R HA 0.415 4.755 4.340 0.000 0.000 0.294 61 R C 0.662 176.973 176.300 0.020 0.000 1.021 61 R CA 0.372 56.484 56.100 0.021 0.000 1.081 61 R CB -0.089 30.209 30.300 -0.003 0.000 1.263 61 R HN 0.746 nan 8.270 nan 0.000 0.557 62 G N 0.965 109.798 108.800 0.056 0.000 2.566 62 G HA2 -0.257 3.703 3.960 0.000 0.000 0.599 62 G HA3 -0.257 3.703 3.960 0.000 0.000 0.599 62 G C -0.178 174.690 174.900 -0.054 0.000 1.292 62 G CA -0.361 44.778 45.100 0.065 0.000 0.922 62 G HN 0.268 nan 8.290 nan 0.000 0.514 63 R N -0.184 120.278 120.500 -0.062 0.000 2.189 63 R HA 0.265 4.605 4.340 0.000 0.000 0.218 63 R C 2.658 178.777 176.300 -0.301 0.000 1.074 63 R CA 2.289 58.188 56.100 -0.335 0.000 0.991 63 R CB -0.343 29.900 30.300 -0.096 0.000 0.883 63 R HN 0.931 nan 8.270 nan 0.000 0.457 64 A N 0.027 122.760 122.820 -0.145 0.000 2.014 64 A HA 0.118 4.438 4.320 0.000 0.000 0.210 64 A C 0.430 177.953 177.584 -0.103 0.000 1.188 64 A CA 0.095 52.069 52.037 -0.105 0.000 0.731 64 A CB 0.263 19.247 19.000 -0.028 0.000 0.858 64 A HN 0.207 nan 8.150 nan 0.000 0.464 65 N N 1.823 120.468 118.700 -0.091 0.000 3.188 65 N HA 0.131 4.871 4.740 0.000 0.000 0.279 65 N C -0.881 174.574 175.510 -0.091 0.000 1.213 65 N CA 0.243 53.250 53.050 -0.071 0.000 1.138 65 N CB 0.472 38.935 38.487 -0.040 0.000 1.417 65 N HN 0.133 nan 8.380 nan 0.000 0.526 66 T N 2.670 117.152 114.554 -0.119 0.000 2.889 66 T HA 0.255 4.605 4.350 0.000 0.000 0.291 66 T C -1.932 172.721 174.700 -0.078 0.000 0.995 66 T CA -0.942 61.083 62.100 -0.124 0.000 1.092 66 T CB 1.098 69.863 68.868 -0.172 0.000 0.954 66 T HN 0.275 nan 8.240 nan 0.000 0.506 67 P HA 0.114 nan 4.420 nan 0.000 0.271 67 P C 0.802 178.076 177.300 -0.044 0.000 1.216 67 P CA -0.239 62.835 63.100 -0.043 0.000 0.776 67 P CB 0.825 32.505 31.700 -0.033 0.000 0.881 68 S N 2.372 118.051 115.700 -0.035 0.000 2.399 68 S HA -0.100 4.370 4.470 0.000 0.000 0.231 68 S C 0.695 175.274 174.600 -0.035 0.000 1.022 68 S CA 0.871 59.051 58.200 -0.033 0.000 0.983 68 S CB -0.326 62.860 63.200 -0.024 0.000 0.803 68 S HN 0.518 nan 8.310 nan 0.000 0.480 69 K N -0.261 120.117 120.400 -0.036 0.000 2.439 69 K HA 0.763 5.083 4.320 0.000 0.000 0.260 69 K C -1.438 175.135 176.600 -0.045 0.000 1.032 69 K CA -0.856 55.405 56.287 -0.043 0.000 0.882 69 K CB 2.230 34.708 32.500 -0.036 0.000 1.420 69 K HN 0.193 nan 8.250 nan 0.000 0.455 70 I N 0.955 121.492 120.570 -0.056 0.000 2.690 70 I HA 0.203 4.373 4.170 0.000 0.000 0.286 70 I C -1.512 174.574 176.117 -0.052 0.000 1.313 70 I CA -0.483 60.789 61.300 -0.047 0.000 1.070 70 I CB 1.334 39.308 38.000 -0.043 0.000 1.323 70 I HN 0.509 nan 8.210 nan 0.000 0.432 71 R N 5.484 125.965 120.500 -0.031 0.000 2.347 71 R HA 0.538 4.878 4.340 0.000 0.000 0.304 71 R C -0.963 175.328 176.300 -0.014 0.000 1.072 71 R CA -0.234 55.853 56.100 -0.022 0.000 0.980 71 R CB 1.574 31.869 30.300 -0.009 0.000 0.986 71 R HN 0.359 nan 8.270 nan 0.000 0.448 72 V N 4.038 123.946 119.914 -0.009 0.000 2.588 72 V HA 0.333 4.453 4.120 0.000 0.000 0.304 72 V C -0.633 175.477 176.094 0.026 0.000 1.042 72 V CA -0.915 61.385 62.300 -0.000 0.000 0.877 72 V CB 1.940 33.753 31.823 -0.017 0.000 0.996 72 V HN 0.682 nan 8.190 nan 0.000 0.425 73 R N 4.727 125.240 120.500 0.021 0.000 2.215 73 R HA 0.771 5.111 4.340 0.000 0.000 0.336 73 R C -0.426 175.885 176.300 0.018 0.000 0.996 73 R CA -0.013 56.111 56.100 0.039 0.000 0.847 73 R CB 1.021 31.341 30.300 0.034 0.000 1.127 73 R HN 0.826 nan 8.270 nan 0.000 0.465 74 A N 2.981 125.819 122.820 0.030 0.000 2.354 74 A HA 0.880 5.200 4.320 0.000 0.000 0.321 74 A C -1.236 176.364 177.584 0.026 0.000 1.125 74 A CA -0.609 51.370 52.037 -0.098 0.000 0.799 74 A CB 1.867 20.581 19.000 -0.477 0.000 1.293 74 A HN 0.802 nan 8.150 nan 0.000 0.452 75 A N 0.856 123.673 122.820 -0.004 0.000 2.455 75 A HA 0.740 5.060 4.320 0.000 0.000 0.300 75 A C -0.462 177.214 177.584 0.154 0.000 1.040 75 A CA -0.585 51.560 52.037 0.180 0.000 0.697 75 A CB 1.120 20.276 19.000 0.259 0.000 1.265 75 A HN 0.995 nan 8.150 nan 0.000 0.407 76 R N 1.808 122.473 120.500 0.275 0.000 2.494 76 R HA 0.812 5.152 4.340 0.000 0.000 0.305 76 R C -1.096 175.365 176.300 0.269 0.000 0.959 76 R CA -0.342 55.856 56.100 0.163 0.000 0.864 76 R CB 0.751 31.229 30.300 0.296 0.000 1.159 76 R HN 1.133 nan 8.270 nan 0.000 0.446 77 F N -0.095 119.887 119.950 0.053 0.000 3.332 77 F HA 0.501 5.028 4.527 0.000 0.000 0.327 77 F C -1.094 174.722 175.800 0.027 0.000 1.128 77 F CA -0.920 57.103 58.000 0.039 0.000 0.854 77 F CB 0.494 39.513 39.000 0.030 0.000 1.500 77 F HN 0.780 nan 8.300 nan 0.000 0.485 78 E N -0.177 120.254 120.200 0.385 0.000 8.976 78 E HA -0.173 4.177 4.350 0.000 0.000 0.525 78 E C 0.271 176.932 176.600 0.101 0.000 1.411 78 E CA 0.799 57.338 56.400 0.233 0.000 2.514 78 E CB -0.186 29.605 29.700 0.152 0.000 1.008 78 E HN 0.895 nan 8.360 nan 0.000 0.264 79 E N 1.052 121.298 120.200 0.077 0.000 2.153 79 E HA -0.176 4.174 4.350 0.000 0.000 0.194 79 E C 1.591 178.206 176.600 0.025 0.000 0.988 79 E CA 2.053 58.480 56.400 0.046 0.000 0.811 79 E CB -0.057 29.667 29.700 0.040 0.000 0.746 79 E HN 0.473 nan 8.360 nan 0.000 0.466 80 E N 0.754 120.960 120.200 0.011 0.000 2.389 80 E HA 0.130 4.480 4.350 0.000 0.000 0.199 80 E C -0.026 176.566 176.600 -0.014 0.000 0.978 80 E CA 0.584 56.983 56.400 -0.003 0.000 0.912 80 E CB 0.364 30.058 29.700 -0.010 0.000 0.907 80 E HN 0.263 nan 8.360 nan 0.000 0.494 81 G N 2.225 111.008 108.800 -0.029 0.000 3.436 81 G HA2 -0.137 3.823 3.960 0.000 0.000 0.685 81 G HA3 -0.137 3.823 3.960 0.000 0.000 0.685 81 G C -0.656 174.184 174.900 -0.100 0.000 1.039 81 G CA 0.116 45.187 45.100 -0.048 0.000 0.879 81 G HN 0.324 nan 8.290 nan 0.000 0.478 82 E N 0.537 120.616 120.200 -0.201 0.000 2.454 82 E HA 0.910 5.260 4.350 0.000 0.000 0.279 82 E C -0.254 176.128 176.600 -0.363 0.000 1.029 82 E CA -0.690 55.559 56.400 -0.252 0.000 0.831 82 E CB 1.313 30.850 29.700 -0.272 0.000 1.405 82 E HN 1.985 nan 8.360 nan 0.000 0.463 83 A N 0.936 123.566 122.820 -0.318 0.000 2.427 83 A HA 0.684 5.004 4.320 0.000 0.000 0.298 83 A C -1.183 176.243 177.584 -0.263 0.000 1.036 83 A CA -0.713 51.126 52.037 -0.331 0.000 0.701 83 A CB 0.816 19.613 19.000 -0.339 0.000 1.250 83 A HN 0.555 nan 8.150 nan 0.000 0.412 84 I N 2.734 123.187 120.570 -0.194 0.000 2.404 84 I HA 0.554 4.724 4.170 0.000 0.000 0.293 84 I C -0.730 175.344 176.117 -0.072 0.000 0.992 84 I CA -0.775 60.479 61.300 -0.076 0.000 1.149 84 I CB 1.867 39.900 38.000 0.055 0.000 1.315 84 I HN 0.403 nan 8.210 nan 0.000 0.446 85 V N 5.404 125.275 119.914 -0.072 0.000 3.040 85 V HA 0.598 4.718 4.120 0.000 0.000 0.312 85 V C -0.561 175.516 176.094 -0.028 0.000 1.115 85 V CA -0.634 61.625 62.300 -0.069 0.000 0.998 85 V CB 2.241 33.997 31.823 -0.111 0.000 1.042 85 V HN 0.915 nan 8.190 nan 0.000 0.433 86 E N 1.583 121.774 120.200 -0.015 0.000 2.456 86 E HA 0.828 5.178 4.350 0.000 0.000 0.278 86 E C -0.089 176.511 176.600 0.001 0.000 1.034 86 E CA -0.597 55.802 56.400 -0.002 0.000 0.846 86 E CB 1.806 31.510 29.700 0.006 0.000 1.460 86 E HN 0.749 nan 8.360 nan 0.000 0.463 87 A N 0.534 123.358 122.820 0.006 0.000 2.550 87 A HA 0.308 4.628 4.320 0.000 0.000 0.238 87 A C 0.213 177.802 177.584 0.008 0.000 1.783 87 A CA 0.789 52.831 52.037 0.007 0.000 0.940 87 A CB -0.250 18.756 19.000 0.011 0.000 1.597 87 A HN 0.685 nan 8.150 nan 0.000 0.713 88 E N 0.000 120.205 120.200 0.008 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.405 56.400 0.009 0.000 0.976 88 E CB 0.000 29.705 29.700 0.008 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440